Gaussian 09 GINC-KIMIK2080 CBGUSER 000296799 EM64L-G09RevD.01 22-Apr-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 274.2087999999998 0 1 AuxInfo=1/0/N:8,21,22,18,19,20,16,17,14,15,12,13,5,11,9,4,7,6,10,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,19.3,20.2,21.1/rA:41OO1N2CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s6;s1s2s4;s7;s9;s9;s11;s11;s12;s13;s16s17;s14;s15;s1;s19s20;s4;s5;s6;s8;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31701.inp" -scrdir="/scratch/" chk=000296799.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 000296799 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 16 16 14 12 12 12 12 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 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 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 0 2 0 0 0 0 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 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 R40 R41 R42 R43 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 21 22 10 21 10 6 7 5 6 10 23 7 8 24 9 25 11 26 27 28 12 13 14 15 16 29 17 30 19 31 20 32 18 33 18 34 35 22 36 22 37 38 39 40 41 1.3777 1.4538 1.2096 1.4838 1.2993 1.5552 1.5769 1.5048 1.1213 1.5372 1.5215 1.1181 1.512 1.1274 1.4742 1.0973 1.0984 1.0975 1.4062 1.3992 1.4048 1.4049 1.3948 1.0937 1.3997 1.0905 1.3967 1.0889 1.3973 1.0918 1.4004 1.0887 1.3967 1.0885 1.0879 1.3992 1.0889 1.3982 1.0891 1.0947 1.0945 1.0948 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 5 5 5 6 6 10 4 4 4 7 7 8 3 3 3 4 4 9 3 3 5 5 5 5 26 26 27 6 6 12 1 1 2 7 7 14 9 9 16 9 9 17 11 11 19 11 11 20 12 12 18 13 13 18 16 16 17 14 14 22 15 15 22 1 1 1 38 38 39 19 19 20 1 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 21 7 6 10 23 10 23 23 7 8 24 8 24 24 4 9 25 9 25 25 5 11 11 26 27 28 27 28 28 12 13 13 2 4 4 14 15 15 16 29 29 17 30 30 19 31 31 20 32 32 18 33 33 18 34 34 17 35 35 22 36 36 22 37 37 38 39 40 39 40 40 20 41 41 116.5273 111.0779 105.1162 115.0057 109.8278 110.6945 109.3735 106.7722 102.3287 112.7521 110.221 112.0735 109.6939 109.5739 106.0897 113.691 107.021 111.0933 110.5518 108.3181 115.1718 123.322 121.505 111.2001 111.264 112.1355 107.3771 107.7232 106.8958 117.5994 122.6085 119.7917 121.422 110.5973 127.958 120.4396 119.8137 119.7462 120.0349 119.8262 120.1384 119.899 120.2749 119.8207 119.9326 120.3069 119.7584 119.9869 119.691 120.3189 120.1396 119.881 119.979 120.2983 119.6716 120.0298 119.8354 120.007 120.1572 120.2191 119.8418 119.9389 120.1556 119.7987 120.0451 109.6198 109.5362 102.5417 110.6491 112.1123 112.0648 119.9573 119.9975 120.0448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 10 10 10 7 7 7 6 6 6 6 6 10 10 10 23 23 23 5 5 5 10 10 10 23 23 23 5 5 6 6 23 23 4 4 8 8 24 24 4 4 4 7 7 7 24 24 24 3 3 4 4 25 25 3 3 5 5 6 6 13 13 6 6 12 12 7 7 15 15 7 7 14 14 9 9 29 29 9 9 30 30 11 11 31 31 11 11 32 32 12 12 33 33 13 13 34 34 14 14 36 36 15 15 37 37 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 10 10 21 21 21 6 6 6 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 2 4 38 39 40 4 9 25 5 11 7 8 24 7 8 24 7 8 24 3 9 25 3 9 25 3 9 25 1 2 1 2 1 2 3 11 3 11 3 11 26 27 28 26 27 28 26 27 28 12 13 12 13 12 13 14 15 14 15 16 29 16 29 17 30 17 30 19 31 19 31 20 32 20 32 18 33 18 33 18 34 18 34 22 36 22 36 22 37 22 37 17 35 17 35 16 35 16 35 20 41 20 41 19 41 19 41 0.1186 178.5142 60.1112 -61.472 179.366 3.6394 126.0235 -114.4211 -1.0418 178.5798 3.9391 124.5219 -112.6835 125.9382 -113.479 9.3156 -113.6202 6.9626 129.7571 -4.6683 -128.688 111.0218 -129.4256 106.5547 -13.7354 113.199 -10.8208 -131.1109 27.082 -154.6545 146.0154 -35.721 -95.0237 83.2399 -2.0251 178.3458 -123.0771 57.2939 114.9763 -64.6528 63.4903 -176.8605 -57.1919 178.3196 -62.0313 57.6373 -59.6652 59.9839 179.6525 171.3602 -8.4122 -69.06 111.1676 52.5446 -127.2278 -144.8404 34.8886 34.7579 -145.5132 179.8238 -0.4428 -0.3971 179.3363 -179.9434 0.9065 0.289 -178.8611 -179.8848 0.6429 0.3861 -179.0863 179.7178 -0.9259 -0.5514 178.805 0.183 179.9465 -179.5495 0.214 0.0326 -179.7823 179.1866 -0.6284 0.0458 -179.8037 179.5211 -0.3285 0.2851 -179.9968 -179.0672 0.6509 0.139 179.8865 -179.6243 0.1233 -0.2475 -179.9946 179.5668 -0.1804 -0.3142 179.907 179.5353 -0.2436 0.148 179.9268 -179.5694 0.2094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 246 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 12737 LenP2D= 40470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.88D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00085 0.00373 0.00491 0.00665 0.00921 0.01071 0.01517 0.01679 0.01936 0.01995 0.02055 0.02063 0.02088 0.02096 0.02104 0.02106 0.02107 0.02112 0.02113 0.02117 0.02120 0.02123 0.02130 0.02135 0.02171 0.02477 0.03803 0.04030 0.04084 0.04821 0.04937 0.05022 0.05310 0.05589 0.05717 0.05899 0.06336 0.07829 0.10191 0.10594 0.10918 0.14595 0.15619 0.15808 0.15910 0.15968 0.15999 0.16000 0.16000 0.16000 0.16004 0.16009 0.16012 0.16022 0.16089 0.16162 0.16220 0.16566 0.17314 0.18934 0.21739 0.21978 0.21990 0.22008 0.22025 0.23063 0.23445 0.24127 0.24543 0.25007 0.25322 0.25509 0.26636 0.27031 0.28136 0.29175 0.30025 0.30951 0.31541 0.31603 0.31751 0.32215 0.32911 0.33961 0.34035 0.34148 0.34277 0.34285 0.34390 0.34491 0.34633 0.34805 0.34917 0.34944 0.34954 0.34970 0.34993 0.35055 0.35295 0.35612 0.38860 0.41461 0.41651 0.41683 0.41825 0.45014 0.45145 0.45551 0.45744 0.45868 0.45972 0.46196 0.47955 0.49807 0.62656 0.93330 RFO step: Lambda=-1.29202783D-08. 1 2 3 0.00209080 0.00000259 0.00000000 0.00000188 0.00000073 0.00000073 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 R40 R41 R42 R43 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 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 2.64096 2.80683 2.36800 2.81052 2.48715 2.95427 2.99238 2.88394 2.09115 2.90830 2.93421 2.08692 2.89100 2.09161 2.80479 2.08795 2.08588 2.08847 2.68148 2.67553 2.68653 2.68996 2.66824 2.07428 2.67236 2.06965 2.66819 2.06994 2.66088 2.06835 2.67441 2.07131 2.67116 2.07149 2.07099 2.67090 2.07054 2.67774 2.07064 2.08370 2.08399 2.07654 2.07076 2.01726 1.92449 1.82734 2.00995 1.91827 1.94158 1.92341 1.84420 1.77585 1.95932 1.92862 1.95169 1.94758 1.89929 1.85424 1.96705 1.88220 1.97835 1.89768 1.88141 2.01337 2.11808 2.15160 1.92167 1.94942 1.93295 1.88718 1.88938 1.88138 2.07622 2.12892 2.07769 2.13585 1.94855 2.19775 2.11949 2.09045 2.07313 2.10481 2.08328 2.09506 2.10127 2.08123 2.10042 2.10447 2.09731 2.08129 2.10435 2.06031 2.11851 2.09625 2.09205 2.09486 2.10003 2.09015 2.09299 2.08625 2.09793 2.09897 2.09747 2.09160 2.09412 2.09851 2.09159 2.09308 1.92369 1.92177 1.82825 1.90502 1.94250 1.94179 2.08843 2.09705 2.09770 -0.00985 3.08549 1.04750 -1.05513 3.13869 -0.09758 2.07897 -2.12966 -0.05426 3.10443 -0.21673 1.87238 -2.28702 1.92107 -2.27300 -0.14922 -2.28220 -0.19308 1.93070 0.20137 -1.96819 2.22302 -1.98032 2.13330 0.04133 2.26334 0.09378 -1.99819 0.70811 -2.48171 2.78345 -0.40637 -1.41243 1.68093 0.18033 -2.97873 -1.91417 1.20996 2.23703 -0.92202 1.14855 -3.03771 -0.94049 3.13186 -1.05440 1.04282 -0.99191 1.10502 -3.08094 2.82928 -0.34085 -1.34697 1.76610 0.75425 -2.41587 -2.98330 0.14139 0.17677 -2.98172 3.10241 -0.04659 -0.01150 3.12268 -3.10445 0.06197 0.00859 -3.10817 3.12708 0.00142 0.00222 -3.12344 -3.13013 0.00394 -0.00498 3.12909 0.00519 3.13898 -3.12895 0.00484 0.00062 -3.13540 3.11711 -0.01891 0.00277 -3.13645 3.12858 -0.01065 0.00276 -3.14042 -3.13106 0.00896 0.00413 3.13732 -3.12964 0.00354 -0.00703 -3.14021 3.12898 -0.00420 -0.00504 3.13942 3.13418 -0.00454 0.00229 3.14101 -3.13772 0.00100 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00011 0.00009 0.00046 0.00002 -0.00001 -0.00047 -0.00013 0.00013 0.00000 -0.00003 -0.00008 -0.00002 0.00000 0.00006 0.00009 0.00007 -0.00008 -0.00005 -0.00008 0.00004 -0.00004 0.00000 -0.00001 -0.00001 -0.00005 0.00001 0.00000 0.00006 0.00000 -0.00008 0.00007 -0.00003 0.00034 -0.00032 -0.00001 0.00000 0.00002 -0.00006 -0.00007 0.00013 -0.00003 0.00000 0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00003 0.00000 -0.00001 -0.00003 0.00006 0.00001 -0.00001 -0.00001 -0.00009 -0.00015 0.00156 0.00158 0.00150 0.00106 0.00106 0.00105 0.00000 -0.00008 0.00155 0.00153 0.00151 0.00187 0.00186 0.00184 0.00204 0.00202 0.00200 -0.00163 -0.00173 -0.00154 -0.00225 -0.00235 -0.00216 -0.00179 -0.00189 -0.00170 -0.00323 -0.00328 -0.00280 -0.00285 -0.00345 -0.00350 -0.00103 -0.00096 -0.00107 -0.00099 -0.00100 -0.00093 -0.00054 -0.00054 -0.00051 -0.00043 -0.00042 -0.00039 -0.00051 -0.00050 -0.00047 -0.00086 -0.00104 -0.00077 -0.00095 -0.00095 -0.00113 0.00066 0.00062 0.00058 0.00054 -0.00009 -0.00001 0.00009 0.00017 0.00014 0.00020 -0.00005 0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00004 -0.00002 -0.00009 -0.00005 -0.00016 -0.00012 0.00000 0.00000 -0.00007 -0.00007 0.00003 0.00003 0.00002 0.00002 0.00003 0.00006 0.00002 0.00004 0.00003 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 2.64089 2.80682 2.36811 2.81030 2.48712 2.95413 2.99269 2.88378 2.09117 2.90836 2.93432 2.08690 2.89096 2.09161 2.80477 2.08795 2.08586 2.08848 2.68147 2.67553 2.68654 2.68994 2.66822 2.07427 2.67236 2.06966 2.66817 2.06994 2.66089 2.06835 2.67442 2.07131 2.67116 2.07149 2.07099 2.67091 2.07054 2.67773 2.07064 2.08371 2.08399 2.07654 2.07076 2.01726 1.92460 1.82743 2.01042 1.91829 1.94157 1.92294 1.84407 1.77598 1.95932 1.92860 1.95161 1.94756 1.89929 1.85431 1.96714 1.88227 1.97826 1.89763 1.88133 2.01341 2.11804 2.15160 1.92167 1.94941 1.93290 1.88720 1.88938 1.88144 2.07623 2.12885 2.07776 2.13582 1.94889 2.19744 2.11947 2.09044 2.07315 2.10476 2.08322 2.09519 2.10125 2.08122 2.10044 2.10446 2.09728 2.08134 2.10434 2.06032 2.11851 2.09627 2.09207 2.09483 2.10000 2.09017 2.09300 2.08627 2.09789 2.09899 2.09746 2.09161 2.09411 2.09850 2.09161 2.09308 1.92365 1.92179 1.82825 1.90500 1.94247 1.94185 2.08845 2.09704 2.09769 -0.00995 3.08534 1.04906 -1.05355 3.14019 -0.09652 2.08002 -2.12861 -0.05426 3.10436 -0.21519 1.87391 -2.28551 1.92295 -2.27114 -0.14738 -2.28016 -0.19106 1.93270 0.19974 -1.96993 2.22148 -1.98257 2.13095 0.03917 2.26155 0.09188 -1.99989 0.70488 -2.48499 2.78065 -0.40922 -1.41588 1.67743 0.17930 -2.97968 -1.91524 1.20897 2.23604 -0.92295 1.14800 -3.03825 -0.94100 3.13143 -1.05482 1.04243 -0.99241 1.10452 -3.08142 2.82842 -0.34189 -1.34774 1.76514 0.75331 -2.41700 -2.98264 0.14201 0.17735 -2.98118 3.10233 -0.04660 -0.01141 3.12285 -3.10431 0.06217 0.00854 -3.10815 3.12705 0.00139 0.00223 -3.12342 -3.13012 0.00396 -0.00502 3.12906 0.00510 3.13893 -3.12911 0.00472 0.00061 -3.13540 3.11703 -0.01898 0.00279 -3.13643 3.12860 -0.01063 0.00279 -3.14035 -3.13104 0.00900 0.00417 3.13737 -3.12965 0.00355 -0.00702 -3.14021 3.12899 -0.00420 -0.00507 3.13940 3.13415 -0.00457 0.00229 3.14101 -3.13775 0.00097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.010937 0.002091 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -9.174964e-08 Optimization completed on the basis of negligible forces. -- 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 R40 R41 R42 R43 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 21 22 10 21 10 6 7 5 6 10 23 7 8 24 9 25 11 26 27 28 12 13 14 15 16 29 17 30 19 31 20 32 18 33 18 34 35 22 36 22 37 38 39 40 41 1.3975 1.4853 1.2531 1.4873 1.3161 1.5633 1.5835 1.5261 1.1066 1.539 1.5527 1.1043 1.5299 1.1068 1.4842 1.1049 1.1038 1.1052 1.419 1.4158 1.4216 1.4235 1.412 1.0977 1.4142 1.0952 1.4119 1.0954 1.4081 1.0945 1.4152 1.0961 1.4135 1.0962 1.0959 1.4134 1.0957 1.417 1.0957 1.1026 1.1028 1.0989 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 A72 A73 A74 10 6 5 5 5 6 6 10 4 4 4 7 7 8 3 3 3 4 4 9 3 3 5 5 5 5 26 26 27 6 6 12 1 1 2 7 7 14 9 9 16 9 9 17 11 11 19 11 11 20 12 12 18 13 13 18 16 16 17 14 14 22 15 15 22 1 1 1 38 38 39 19 19 20 1 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 21 7 6 10 23 10 23 23 7 8 24 8 24 24 4 9 25 9 25 25 5 11 11 26 27 28 27 28 28 12 13 13 2 4 4 14 15 15 16 29 29 17 30 30 19 31 31 20 32 32 18 33 33 18 34 34 17 35 35 22 36 36 22 37 37 38 39 40 39 40 40 20 41 41 115.5803 110.2652 104.6991 115.1619 109.9089 111.2446 110.2033 105.6647 101.7486 112.2609 110.502 111.8238 111.588 108.8212 106.2402 112.7037 107.8424 113.3509 108.7291 107.7968 115.3578 121.3569 123.2776 110.1038 111.6937 110.7499 108.1276 108.2536 107.7952 118.9589 121.9782 119.043 122.3752 111.6435 125.9219 121.4376 119.7738 118.7818 120.597 119.3634 120.0383 120.3941 119.2454 120.3451 120.5772 120.1673 119.2493 120.5702 118.0469 121.3814 120.1063 119.8654 120.0268 120.3227 119.757 119.9195 119.5333 120.2028 120.2621 120.1759 119.8399 119.984 120.2355 119.8396 119.9249 110.2192 110.1091 104.7508 109.1495 111.2972 111.2565 119.6585 120.1521 120.1892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 10 10 10 7 7 7 6 6 6 6 6 10 10 10 23 23 23 5 5 5 10 10 10 23 23 23 5 5 6 6 23 23 4 4 8 8 24 24 4 4 4 7 7 7 24 24 24 3 3 4 4 25 25 3 3 5 5 6 6 13 13 6 6 12 12 7 7 15 15 7 7 14 14 9 9 29 29 9 9 30 30 11 11 31 31 11 11 32 32 12 12 33 33 13 13 34 34 14 14 36 36 15 15 37 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 10 10 21 21 21 6 6 6 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 2 4 38 39 40 4 9 25 5 11 7 8 24 7 8 24 7 8 24 3 9 25 3 9 25 3 9 25 1 2 1 2 1 2 3 11 3 11 3 11 26 27 28 26 27 28 26 27 28 12 13 12 13 12 13 14 15 14 15 16 29 16 29 17 30 17 30 19 31 19 31 20 32 20 32 18 33 18 33 18 34 18 34 22 36 22 36 22 37 22 37 17 35 17 35 16 35 16 35 20 41 20 41 19 41 19 -0.5645 176.7856 60.0173 -60.4547 179.8336 -5.591 119.116 -122.0205 -3.1087 177.8708 -12.4179 107.2794 -131.0368 110.0694 -130.2332 -8.5495 -130.7603 -11.0629 110.6208 11.5376 -112.7693 127.3699 -113.4639 122.2292 2.3683 129.6799 5.373 -114.4878 40.5718 -142.1918 159.4802 -23.2834 -80.9261 96.3103 10.332 -170.6685 -109.6737 69.3258 128.1726 -52.8278 65.8069 -174.0482 -53.8863 179.4426 -60.4125 59.7494 -56.832 63.3129 -176.5251 162.1056 -19.529 -77.1756 101.1899 43.2155 -138.4191 -170.9306 8.1013 10.1281 -170.84 177.7551 -2.6693 -0.659 178.9166 -177.8719 3.5506 0.4922 -178.0853 179.1687 0.0813 0.1275 -178.9599 -179.343 0.2259 -0.2855 179.2834 0.2972 179.8501 -179.2756 0.2773 0.0353 -179.6452 178.5971 -1.0834 0.1586 -179.7056 179.2543 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 0 274.2087999999998 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1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13235 0.85931 0.94978 0.87505 1.22415 0.98076 1.23605 0.42307 0.13556 0.44658 1.13244 0.85922 0.97161 0.83720 1.06255 1.31029 1.04288 0.25201 0.43359 0.30797 1.15982 0.83021 0.88305 0.80972 0.91389 1.05195 0.93151 -0.03545 0.27895 0.23406 1.17429 0.81388 0.72184 0.64099 0.88217 0.86023 0.90140 0.06902 0.07549 0.10242 1.17429 0.81397 0.71983 0.63669 0.83861 0.91452 0.88252 0.05785 0.10887 0.06752 1.17436 0.81388 0.72794 0.69964 0.83123 0.85725 0.91206 0.05429 0.11366 0.21264 1.17448 0.81374 0.77305 0.41052 0.91979 0.84145 0.78592 -0.05112 0.15494 0.15054 1.17421 0.81426 0.72531 0.70528 0.93494 0.93171 0.86083 0.24131 0.24260 0.12893 1.17437 0.81389 0.75842 0.37789 0.91502 0.89917 0.78679 -0.17267 -0.14287 0.14923 1.17457 0.81382 0.80727 0.23721 0.82664 0.86642 0.78065 0.11496 0.04829 0.14658 1.17431 0.81381 0.75601 0.43140 0.91018 0.93236 0.78432 -0.13569 -0.27044 0.21426 1.17434 0.81401 0.75056 0.54819 0.91793 0.92805 0.79076 0.02904 0.20431 0.22889 1.17435 0.81399 0.75080 0.55184 0.95159 0.89483 0.78450 0.19474 0.10201 0.21234 1.17435 0.81397 0.75207 0.54513 0.92914 0.94017 0.76168 0.04367 0.19089 0.24596 1.17437 0.81396 0.75483 0.54878 0.94081 0.93408 0.74627 0.10552 0.15015 0.22209 1.17438 0.81410 0.75430 0.51972 0.94320 0.89862 0.78055 0.15416 0.00155 0.20530 1.17438 0.81410 0.75527 0.50907 0.92209 0.91554 0.78367 -0.04930 0.17068 0.23257 1.17438 0.81414 0.75488 0.52130 0.92956 0.90474 0.78802 0.05989 0.08151 0.22061 1.17438 0.81409 0.75433 0.51590 0.93214 0.93457 0.75703 0.06453 0.05745 0.24355 1.17438 0.81410 0.75506 0.51816 0.92495 0.94360 0.75404 -0.02290 0.12516 0.24518 1.17433 0.81430 0.75384 0.66394 0.95260 0.74058 0.95594 0.17617 0.09418 0.17930 1.17440 0.81412 0.75705 0.51929 0.94552 0.91994 0.75207 0.14244 -0.02451 0.23828 0.50181 0.22223 0.50636 0.22903 0.50262 0.22538 0.51312 0.25076 0.51350 0.24552 0.51313 0.25884 0.51346 0.20669 0.51591 0.22799 0.52033 0.23903 0.51444 0.22466 0.51999 0.25225 0.52006 0.25348 0.52011 0.25036 0.51927 0.24886 0.51891 0.24791 0.51337 0.24479 0.51348 0.24501 0.51522 0.25295 0.51894 0.24641 1.8664 -2.7463 2.0037 3.8782 -119.1879 -109.0730 -135.0525 0.7452 -2.8494 4.0439 1.9165 12.0314 -13.9480 0.7452 -2.8494 4.0439 63.5281 -29.3969 -8.3411 -0.5517 26.5788 14.5134 -4.7062 -0.4084 3.9725 -1.7398 -5833.3692 -2847.9080 -532.8595 40.0385 -58.0762 198.4078 -8.6080 17.0648 -110.9391 -1522.5625 -1302.4310 -672.0854 -29.4375 -48.9585 28.1791 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 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:8,21,22,18,19,20,16,17,14,15,12,13,5,11,9,4,7,6,10,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,19.3,20.2,21.1/rA:41OO1N2CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s6;s1s2s4;s7;s9;s9;s11;s11;s12;s13;s16s17;s14;s15;s1;s19s20;s4;s5;s6;s8;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323534 0.000000 4.455817 3.976651 0.000000 2.419799 2.478544 2.456968 0.000000 2.867245 3.723200 2.415728 1.563332 0.000000 3.781114 2.914474 1.487264 1.583499 2.491541 0.000000 4.036078 4.274476 1.316143 2.406730 1.539007 2.302211 0.000000 3.846676 4.962706 3.439249 2.587290 1.552718 3.498294 2.560506 0.000000 4.909401 3.924964 2.511728 2.601597 3.548759 1.529854 3.410438 4.031426 0.000000 1.397538 1.253094 3.492061 1.526116 2.608034 2.566674 3.461977 3.792013 3.694619 0.000000 5.116647 5.578748 2.442989 3.842998 2.660485 3.723722 1.484229 3.308030 4.735483 4.767589 0.000000 5.260131 3.934692 3.802009 3.308338 4.585614 2.540885 4.695710 5.041208 1.418976 4.007218 6.084881 0.000000 5.972098 5.272656 2.891795 3.561741 4.040932 2.576676 3.672408 4.124887 1.415830 4.885970 4.723086 2.443093 0.000000 5.268650 6.245994 3.728063 4.532064 3.078957 4.822394 2.534778 3.455377 5.888905 5.294480 1.421650 7.190740 5.898963 0.000000 6.364290 6.473622 2.882944 4.897246 3.941502 4.357548 2.515448 4.535923 5.183648 5.840411 1.423467 6.566255 4.961578 2.448681 0.000000 6.522428 5.272391 4.956877 4.572052 5.745663 3.847767 5.845892 5.929814 2.459015 5.339118 7.164211 1.411970 2.825126 8.282150 7.547652 0.000000 7.111220 6.334946 4.298249 4.759982 5.322655 3.871450 5.061381 5.175256 2.455686 6.028260 6.050935 2.820273 1.414150 7.190364 6.201961 2.443995 0.000000 7.353103 6.340475 5.161107 5.178193 6.059570 4.373098 6.001365 5.990233 2.844124 6.222369 7.154192 2.449746 2.452804 8.286014 7.396239 1.415239 1.413517 0.000000 6.584399 7.570797 4.899515 5.935994 4.489095 6.123124 3.827716 4.730525 7.144525 6.662425 2.461075 8.487667 7.021792 1.411946 2.825450 9.539771 8.263676 9.444701 0.000000 7.487039 7.757072 4.288643 6.215674 5.115605 5.760868 3.811585 5.564519 6.571656 7.101004 2.459217 7.961864 6.251041 2.824303 1.408078 8.905708 7.415614 8.670588 2.446951 0.000000 1.485310 2.724440 5.707781 3.790903 4.315239 4.987217 5.368104 5.305075 6.114308 2.439630 6.363485 6.261705 7.289126 6.433227 7.564896 7.514965 8.392506 8.495804 7.659465 8.629358 0.000000 7.587800 8.245570 5.129031 6.659517 5.342600 6.521357 4.329652 5.650226 7.441152 7.460725 2.845585 8.830150 7.176679 2.448971 2.449489 9.821315 8.366422 9.619902 1.413381 1.416997 8.677018 0.000000 2.804174 2.992771 3.268501 1.106587 2.201531 2.223131 3.237029 2.570102 2.600419 2.113181 4.641630 3.031179 3.473786 5.259302 5.700929 4.099495 4.438422 4.701358 6.662216 7.012046 4.131660 7.430126 0.000000 2.394200 3.781243 3.205257 2.207477 1.104350 3.320836 2.199727 2.176448 4.535406 2.628089 2.944566 5.471106 5.128454 2.942844 4.323279 6.691722 6.416495 7.103824 4.302030 5.338905 3.714159 5.336148 2.885351 0.000000 3.867336 2.377541 2.108503 2.204105 3.280930 1.106830 3.036886 4.479579 2.144901 2.520326 4.360182 2.697029 3.361578 5.465039 4.878946 4.072293 4.539543 4.828498 6.724410 6.254762 4.816129 7.065842 2.909810 3.883064 0.000000 3.599947 5.031646 4.338619 2.883341 2.193421 4.109968 3.515047 1.104894 4.579815 3.820140 4.312036 5.353029 4.813456 4.280910 5.598367 6.191088 5.733340 6.361671 5.528833 6.597403 4.969778 6.573120 2.571419 2.494187 5.010011 0.000000 4.596969 5.866826 3.927659 3.551699 2.212775 4.326927 2.839278 1.103802 4.906791 4.683389 3.059747 6.024135 4.807338 2.861600 4.263147 6.879921 5.845949 6.805229 3.963816 5.064951 6.002188 4.946302 3.662567 2.559320 5.301114 1.788318 0.000000 4.553018 5.266809 3.360325 2.798678 2.201880 3.337709 2.820256 1.105173 3.453038 4.218767 3.657234 4.474847 3.277817 4.093505 4.650471 5.180149 4.191217 5.062444 5.307698 5.743518 6.029639 6.026945 2.559878 3.099985 4.417351 1.790852 1.784775 0.000000 4.807747 3.193243 4.143233 3.273814 4.745951 2.725350 4.996075 5.408424 2.178496 3.534728 6.440178 1.097663 3.436392 7.484806 7.012958 2.179491 3.917870 3.444488 8.820664 8.420572 5.605101 9.238213 3.074235 5.468556 2.521426 5.604606 6.441006 5.034409 0.000000 6.113823 5.663898 2.516107 3.720520 3.772051 2.783069 3.125298 3.796685 2.172369 5.138454 3.918004 3.433675 1.095210 5.102582 4.038784 3.920097 2.182711 3.446180 6.121289 5.263428 7.497080 6.192890 3.822876 4.849264 3.671504 4.666258 4.262568 2.989026 4.337673 0.000000 4.596130 5.930919 4.067185 4.233563 2.716351 4.880582 2.764732 2.994530 5.988055 4.869932 2.187693 7.189164 6.135231 1.095363 3.446458 8.306778 7.415118 8.409471 2.169050 3.919534 5.733005 3.435749 4.874072 2.301652 5.538868 3.600777 2.408593 3.860968 7.398613 5.465107 0.000000 6.582751 6.314067 2.526927 4.863567 4.223228 3.987383 2.694488 4.897570 4.647020 5.838641 2.165496 5.994833 4.383034 3.430855 1.094522 6.914752 5.574470 6.741070 3.919703 2.187634 7.780216 3.450243 5.648391 4.777708 4.422546 5.975033 4.825350 4.818971 6.486002 3.510196 4.339430 0.000000 7.035059 5.661417 5.926608 5.327245 6.616685 4.716455 6.817510 6.821121 3.449621 5.880179 8.176724 2.176330 3.921183 9.273102 8.589469 1.096088 3.438808 2.181007 10.557805 9.958909 7.876650 10.870445 4.790569 7.499259 4.783961 6.967596 7.814078 6.116027 2.507253 5.016084 9.244700 7.947598 0.000000 7.986483 7.348254 4.928722 5.613283 5.955396 4.751569 5.592133 5.624760 3.445949 6.965674 6.380230 3.916418 2.177201 7.480934 6.394087 3.438444 1.096184 2.178383 8.430971 7.479348 9.321224 8.433465 5.301439 7.059629 5.481754 6.233262 6.137817 4.575325 5.013977 2.511591 7.781470 5.779586 4.346423 0.000000 8.363217 7.353906 6.227763 6.233857 7.094863 5.468941 7.051958 6.911749 3.940042 7.259624 8.159572 3.443481 3.446481 9.277315 8.351031 2.182757 2.181841 1.095919 10.402932 9.581986 9.482428 10.544011 5.686806 8.142958 5.902745 7.232726 7.694366 5.935750 4.350697 4.353005 9.406060 7.677188 2.515045 2.512577 0.000000 6.979677 8.218365 5.863153 6.624024 5.121292 6.996342 4.708176 5.232526 8.044335 7.254873 3.451381 9.356532 7.949126 2.175698 3.921120 10.416636 9.174647 10.339030 1.095683 3.441076 7.966487 2.178540 7.299217 4.765827 7.601968 5.879472 4.366336 5.917821 9.652889 7.070239 2.492366 5.015327 11.418268 9.334046 11.290150 0.000000 8.445046 8.524146 4.942071 7.066974 6.077442 6.428598 4.686421 6.529929 7.125604 7.962120 3.450075 8.497576 6.710118 3.920039 2.172261 9.367761 7.781980 9.055269 3.440156 1.095737 9.569784 2.181203 7.861413 6.363405 6.855312 7.589318 6.060321 6.601598 8.997883 5.713415 5.015257 2.523307 10.420176 7.760522 9.916311 4.347151 0.000000 2.134019 2.702397 5.693768 4.157398 4.653085 5.100783 5.439530 5.856181 6.357529 2.730567 6.341603 6.551878 7.570343 6.463332 7.429555 7.874952 8.742518 8.880960 7.616019 8.449571 1.102645 8.538204 4.716590 4.018665 4.744145 5.694070 6.495001 6.581109 5.849901 7.733331 5.879420 7.614692 8.251623 9.682277 9.900330 7.957505 9.336277 0.000000 2.132754 2.713873 6.202812 4.123024 4.944463 5.253526 6.029221 5.843153 6.185489 2.732116 7.161952 6.080757 7.436048 7.347086 8.331763 7.242253 8.414628 8.333828 8.623488 9.473747 1.102803 9.609673 4.256094 4.521590 5.005870 5.425334 6.657466 6.435767 5.308137 7.795721 6.666651 8.444946 7.457805 9.395716 9.263059 8.973247 10.387964 1.797158 0.000000 2.060283 3.789874 6.410124 4.478496 4.715423 5.810645 5.876081 5.519443 6.941009 3.317694 6.723285 7.159193 8.025584 6.562037 8.002562 8.378621 9.132526 9.293501 7.709289 8.964906 1.098856 8.841051 4.748500 3.947136 5.761900 5.053953 6.089025 6.359898 6.567027 8.159665 5.734181 8.347162 8.759446 10.011318 10.267366 7.866715 9.956259 1.817544 1.817233 0.000000 8.601607 9.301035 6.201419 7.749836 6.413182 7.608163 5.425435 6.657528 8.507307 8.524456 3.941383 9.902311 8.189173 3.442170 3.442140 10.869803 9.336211 10.619896 2.180440 2.184095 9.644477 1.095798 8.514006 6.357823 8.133322 7.549964 5.882153 7.034020 10.322596 7.177999 4.339077 4.358893 11.926405 9.335252 11.517857 2.511379 2.514653 9.477028 10.605656 9.756202 0.000000 0.3345964 0.2012209 0.1404782 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= 252 252 252 252 252 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 12723 LenP2D= 40344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.64D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 250 250 250 250 250 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -939.004652878876 -939.050553184364 -0.045900305488 -939.242088954321 -0.191535769957 -938.548967928681 0.693121025640 -939.299226740913 -0.750258812232 -939.362638232840 -0.063411491927 -939.363629784079 -0.000991551239 -939.363726528133 -0.000096744055 -939.363741851441 -0.000015323307 -939.363989794512 -0.000247943071 -939.363994907759 -0.000005113247 -939.363991228511 0.000003679249 -939.363996057765 -0.000004829254 -939.363996164993 -0.000000107229 -939.363996166370 -0.000000001377 -939.363996166644 -0.000000000274 -939.363996166667 -0.000000000022 -939.363996166688 -0.000000000021 -939.363996167 18 9.355718719292e+02 -5.602941619023e+03 2.020296315432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.34290848e-01 -1.08047593e+00 7.88315190e-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 38 39 40 41 8 8 7 6 6 6 6 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 0.014933022 -0.001097083 0.010790325 -0.055677195 0.003859586 -0.039735025 -0.005776930 0.015315625 -0.008000963 -0.000143584 0.002972574 0.002032120 0.001859598 -0.003585743 -0.009189162 0.003846039 -0.003231314 -0.006790825 -0.002218001 -0.013203418 0.004849040 0.006233713 -0.003697721 0.009794602 0.003230068 -0.003293582 -0.008995528 0.041833311 0.000452841 0.033786480 -0.012173486 0.001054238 -0.002002192 -0.003047794 -0.007177725 -0.002579313 0.009100427 0.003800959 0.001270270 -0.000619798 -0.006464352 0.002458190 -0.002883383 0.008680442 -0.001631898 -0.009532000 -0.001926147 0.000573899 0.002880118 0.007954341 0.003778481 -0.008073325 0.006577230 0.003371118 0.006626318 -0.008154372 -0.000301911 0.000694755 0.010338886 -0.000357870 0.003001595 -0.005741544 0.001855431 0.011295486 0.001023326 0.000326453 0.004310611 -0.001295910 -0.007624832 -0.002816987 0.005868003 0.004403317 0.002546527 0.002285740 0.010824009 -0.002596466 -0.004285239 0.001343544 0.004160652 -0.000515068 0.000988106 -0.002843986 0.005060589 0.000708855 0.000311757 -0.001628252 -0.001248577 0.003056072 -0.001080919 -0.001370068 -0.001598029 -0.004123834 0.000089943 -0.002671877 0.000112214 0.000009630 -0.004928659 -0.001229569 -0.000211090 0.001112556 0.004770908 0.001872704 -0.003887741 0.003725565 0.001742503 0.003171257 -0.003432596 -0.000089323 0.001600898 0.004183342 0.000214883 -0.002004359 -0.003239123 -0.005287207 -0.005501071 -0.003728921 -0.000359833 -0.001497080 -0.006730699 -0.001596280 0.004686971 0.000826720 0.000287994 0.055677195 0.009336748 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -939.376425408862 -939.376451057981 -0.000025649119 -939.376450932057 0.000000125924 -939.376451179761 -0.000000247705 -939.376451261470 -0.000000081709 -939.376451264880 -0.000000003411 -939.376451265252 -0.000000000372 -939.376451265266 -0.000000000014 -939.376451265272 -0.000000000006 -939.376451265 9 9.346056244311e+02 -5.570754394093e+03 2.004801920026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815919 -18.768433 -13.991121 -10.034631 -9.956909 -9.945949 -9.932235 -9.927129 -9.921543 -9.921526 -9.913842 -9.913305 -9.912425 -9.911179 -9.910251 -9.906042 -9.902373 -9.901759 -9.901235 -9.899233 -9.897746 -9.894090 -1.015814 -0.937326 -0.865765 -0.782143 -0.770776 -0.732951 -0.712261 -0.681698 -0.679413 -0.674248 -0.668494 -0.644627 -0.607103 -0.567972 -0.560351 -0.543070 -0.540298 -0.522114 -0.507036 -0.491924 -0.469981 -0.456638 -0.452217 -0.433447 -0.425295 -0.415113 -0.409737 -0.405802 -0.401711 -0.393170 -0.390847 -0.378669 -0.375662 -0.371676 -0.368270 -0.361248 -0.354864 -0.350842 -0.337944 -0.330913 -0.325824 -0.323101 -0.312158 -0.306067 -0.301542 -0.298827 -0.296139 -0.292312 -0.268959 -0.265051 -0.235247 -0.231724 -0.221807 -0.219155 -0.211936 -0.205930 -0.078571 -0.054250 -0.041899 -0.035086 -0.032124 0.001956 0.032939 0.076849 0.079255 0.092596 0.094065 0.100910 0.103680 0.105759 0.115667 0.116541 0.124361 0.129514 0.135707 0.136472 0.140032 0.144341 0.149941 0.154310 0.160503 0.161653 0.163620 0.174117 0.176231 0.183421 0.189478 0.196561 0.203055 0.213146 0.215719 0.218239 0.223348 0.229153 0.231560 0.235464 0.242046 0.247714 0.251303 0.262132 0.268222 0.276462 0.277451 0.281757 0.286646 0.292806 0.294556 0.306640 0.312817 0.314114 0.327205 0.334206 0.341713 0.345684 0.348178 0.349746 0.360612 0.364329 0.369021 0.369215 0.373970 0.378360 0.381545 0.386874 0.395223 0.400068 0.402845 0.407955 0.410085 0.417120 0.421822 0.424427 0.429464 0.430989 0.442125 0.450153 0.455460 0.468832 0.473536 0.476852 0.494036 0.496094 0.508627 0.515558 0.521182 0.527371 0.543823 0.545356 0.564731 0.582278 0.593379 0.595793 0.613399 0.623006 0.626968 0.633485 0.641304 0.658037 0.661232 0.670279 0.677075 0.682424 0.700117 0.717302 0.723541 0.735032 0.746977 0.778513 0.797818 0.819184 0.836584 0.841633 0.845872 0.877126 0.899366 0.915806 0.917097 0.922536 0.943733 0.955027 0.964341 0.972840 0.978118 0.999966 1.009187 1.030876 1.034497 1.044015 1.052755 1.064751 1.076937 1.085128 1.118469 1.130820 1.135181 1.138007 1.162451 1.180772 1.193859 1.197843 1.204954 1.259374 1.273098 1.299913 1.326434 1.348299 1.366961 1.428207 1.445253 1.494459 1.524375 1.579906 1.662140 1.729470 22.299411 22.357136 22.426918 22.496988 22.515212 22.549174 22.553865 22.563403 22.592659 22.619651 22.635628 22.658342 22.680609 22.689995 22.698363 22.715354 22.725802 22.778636 22.787069 31.582446 41.495903 41.547025 29.115996 29.116907 22.045835 15.956436 15.958485 15.953393 15.956249 15.955214 15.956544 15.954139 15.954314 15.955944 15.955688 15.954961 15.955664 15.954214 15.955899 15.955677 15.956357 15.954726 15.954556 15.956529 2.488929 2.823320 1.746464 1.487938 1.503882 1.573300 1.524342 1.618976 1.618466 1.618522 1.609119 1.613847 1.564154 1.525147 1.460547 1.552213 1.454739 1.579367 1.622981 1.235529 1.178613 1.208347 1.181469 1.293581 1.423222 1.449503 1.866336 1.323266 1.373261 1.259630 1.402084 1.186492 1.354234 1.203800 1.202543 1.378351 1.397667 1.339787 1.126315 1.303440 1.395500 1.129403 1.710778 1.432663 1.522725 1.475267 1.358228 1.427446 1.424234 2.190163 2.369236 1.138391 1.151181 1.308974 1.449328 1.711847 1.577121 2.262504 1.379842 1.380210 1.425546 1.647686 1.980560 1.161662 1.419803 1.393157 1.477508 1.281715 1.349705 1.252789 1.486974 1.410064 1.307502 1.199280 1.217296 1.226442 1.199044 1.256110 1.591612 1.375521 1.299677 1.275291 1.141198 1.222582 1.503045 1.311383 1.671460 1.628520 1.483070 1.050515 1.227683 1.085785 1.366570 1.741577 1.365492 1.299668 1.524282 1.329143 1.243550 1.312417 1.335954 1.453966 1.647934 1.430017 1.458633 1.691681 1.593491 1.648946 1.753941 1.676824 1.458317 1.620742 1.837440 1.990947 1.800853 1.635064 1.687265 1.652328 1.774048 1.670512 1.607963 1.632988 1.917839 1.572397 2.118748 2.001341 1.881940 1.777487 1.720731 2.056833 1.977431 1.940499 1.871922 1.949331 2.099179 1.998958 2.092599 2.199582 1.865965 2.049949 2.209805 2.457601 1.821356 1.933387 1.969117 2.197081 2.521784 1.836823 2.277157 2.022076 2.169662 2.216975 2.234587 2.039717 2.805484 2.789655 2.311556 2.202558 2.299146 2.107851 2.296665 2.511137 2.272428 2.510356 2.370382 2.554353 2.526490 2.315406 2.600590 2.538737 2.612112 2.628363 2.636048 2.688983 2.844862 2.839663 2.836816 2.835185 2.955840 2.901687 2.923146 2.824084 3.055508 2.933797 2.996335 2.764495 2.856942 2.731505 3.016384 2.882914 2.766449 2.783057 2.875893 2.642711 2.704055 2.723622 2.721994 2.689166 2.624328 2.915878 2.674245 2.817318 2.740105 2.912898 2.787857 3.014935 2.876713 3.047655 3.030727 2.909144 3.061170 3.927872 5.028486 5.403195 57.411029 57.408327 57.404774 57.392693 57.413369 57.410375 57.405974 57.406139 57.402817 57.398765 57.405853 57.394097 57.397671 57.396519 57.383307 57.392592 57.399597 57.380232 57.382280 80.067226 105.849240 105.840169 9.346056244311D+02 PT10001.700S 2018-04-22T05:50:50.000+02:00 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 38 39 40 41 O O N C C C C 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 -0.262657 -0.209762 -0.057718 -0.241730 -0.214667 -0.396963 0.026689 -0.759391 0.440756 0.183604 0.389483 -0.386078 -0.430997 -0.397017 -0.390851 -0.245892 -0.228080 -0.249039 -0.247962 -0.231741 -0.505194 -0.238607 0.275956 0.264616 0.271994 0.236123 0.240976 0.228030 0.279854 0.256097 0.240638 0.260907 0.227762 0.226459 0.229533 0.231866 0.233173 0.241838 0.241512 0.231831 0.234651 0.00000 -9.94595 -9.93223 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20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13242 0.85926 0.95292 0.89051 1.23304 0.96972 1.20900 0.44741 0.15025 0.42469 1.13254 0.85915 0.97648 0.85611 1.02774 1.30734 1.04078 0.32524 0.44803 0.26341 1.15985 0.83016 0.88396 0.82882 0.91056 1.02786 0.94352 -0.02039 0.27932 0.23745 1.17431 0.81387 0.72197 0.65884 0.89002 0.84707 0.89577 0.09828 0.05568 0.09231 1.17431 0.81401 0.72075 0.62628 0.84091 0.91858 0.86704 0.07158 0.14670 0.03506 1.17436 0.81386 0.72703 0.70784 0.82736 0.84806 0.92746 0.05981 0.08208 0.23955 1.17451 0.81375 0.77310 0.41386 0.91413 0.82529 0.79212 -0.06527 0.16428 0.13898 1.17425 0.81428 0.72376 0.72109 0.93229 0.92637 0.84767 0.24390 0.23305 0.12612 1.17442 0.81393 0.75754 0.39561 0.90922 0.86980 0.79864 -0.18327 -0.07717 0.08699 1.17468 0.81383 0.80724 0.26805 0.75846 0.85018 0.81528 0.15164 0.05182 0.11032 1.17436 0.81381 0.75346 0.47433 0.90025 0.88615 0.81851 -0.12379 -0.13911 0.09787 1.17438 0.81406 0.75032 0.55581 0.91431 0.88562 0.81621 0.05363 0.20611 0.23164 1.17438 0.81401 0.75098 0.56419 0.94808 0.86684 0.79891 0.19720 0.10074 0.19232 1.17438 0.81398 0.75171 0.56575 0.92223 0.88927 0.80030 0.02999 0.19804 0.23307 1.17439 0.81398 0.75465 0.56125 0.93705 0.88079 0.78852 0.09488 0.17172 0.20414 1.17442 0.81414 0.75479 0.52737 0.93787 0.86488 0.80020 0.14961 0.04322 0.16398 1.17442 0.81412 0.75493 0.52473 0.91564 0.88162 0.80541 -0.03740 0.17558 0.22204 1.17442 0.81417 0.75483 0.53480 0.92123 0.87495 0.80641 0.04592 0.12470 0.19280 1.17440 0.81411 0.75345 0.53103 0.92357 0.88288 0.80084 0.06576 0.10111 0.20585 1.17441 0.81412 0.75444 0.53226 0.91759 0.88894 0.79884 -0.01991 0.15859 0.20988 1.17437 0.81432 0.75195 0.67398 0.96415 0.73932 0.92439 0.19126 0.10056 0.16739 1.17443 0.81415 0.75737 0.53086 0.93845 0.86933 0.78877 0.14095 0.04774 0.17234 0.50733 0.21939 0.51213 0.22151 0.50786 0.20488 0.51031 0.25903 0.51156 0.25287 0.51063 0.24753 0.51462 0.23460 0.51397 0.23228 0.51840 0.24323 0.51100 0.20867 0.51627 0.25989 0.51631 0.25980 0.51610 0.25721 0.51613 0.25660 0.51574 0.25471 0.50962 0.24469 0.50974 0.24692 0.51295 0.25372 0.51570 0.25365 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 38 39 40 41 O O N C C C C 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 -0.269229 -0.236824 -0.081128 -0.248109 -0.215212 -0.407409 0.055250 -0.742769 0.454288 0.198496 0.344166 -0.402087 -0.407667 -0.378733 -0.381383 -0.230503 -0.231092 -0.244236 -0.252999 -0.229162 -0.501694 -0.234383 0.273273 0.266361 0.287260 0.230662 0.235562 0.241836 0.250772 0.253744 0.238369 0.280328 0.223837 0.223888 0.226685 0.227273 0.229558 0.245691 0.243344 0.233329 0.230647 0.00000 5.38292086e-01 -9.97308395e-01 9.64224103e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3682 -2.5349 2.4508 3.7821 -115.8384 -110.8752 -134.7911 0.7037 -3.0091 0.8454 4.6632 9.6263 -14.2895 0.7037 -3.0091 0.8454 38.2354 -45.8743 4.0662 -10.5661 30.9083 12.9994 6.0045 15.2616 0.9162 -19.2900 -5513.9637 -2841.9293 -831.9739 103.9870 62.8132 236.9560 -68.3972 88.4589 -232.8006 -1521.6544 -1263.0472 -691.1960 -127.1851 -41.8178 24.1007 0 -939.3764513 3.733E-9 8.407E-6 3.466972,7.1569321,-10.6239041,0.5232087,-2.237159,0.6285126 C01 [X(C19H19N1O2)] 0.5382921 -0.9973084 0.9642241 @ 0.000007453 0.000007374 -0.000023001 -0.000012099 0.000005433 0.000000280 -0.000009942 0.000004641 -0.000005692 0.000029374 -0.000034848 0.000008337 -0.000011980 0.000012575 0.000001430 0.000007196 0.000028234 -0.000002289 -0.000004160 -0.000007419 -0.000005058 0.000003551 -0.000002251 -0.000002256 -0.000009890 -0.000013738 -0.000019150 0.000010663 -0.000000113 0.000030430 -0.000004924 0.000003126 -0.000000154 0.000014231 0.000002217 -0.000005710 0.000001530 -0.000002808 0.000021103 0.000001693 -0.000000738 0.000002246 -0.000003287 -0.000002048 -0.000002733 -0.000001965 0.000011165 0.000008852 0.000017259 -0.000001741 0.000000005 -0.000008830 -0.000005758 -0.000000254 -0.000006507 -0.000007162 -0.000001374 0.000004964 -0.000004127 -0.000000230 -0.000010472 -0.000007882 0.000004047 0.000000951 0.000003985 -0.000006208 -0.000011898 0.000008594 -0.000007439 -0.000001601 -0.000001366 0.000000462 -0.000005955 -0.000005495 0.000006425 0.000000791 -0.000003905 -0.000002119 -0.000002113 -0.000002338 -0.000000554 0.000003122 -0.000000492 0.000007857 -0.000003248 0.000003132 0.000004037 0.000000469 0.000008487 -0.000002014 0.000005148 -0.000001213 -0.000007833 -0.000000345 0.000000221 0.000000583 0.000000986 0.000001794 0.000002949 0.000000818 -0.000000387 0.000003818 0.000002490 0.000000711 0.000005036 0.000000976 -0.000000366 -0.000002993 -0.000000957 -0.000001118 -0.000002521 0.000000307 0.000000688 0.000000140 -0.000000869 0.000005197 -0.000005066 -0.000002681 0.000002170 -0.000000535 -0.000000249 -0.000002431 -0.000002854 274.2087999999998 AuxInfo=1/0/N:8,21,22,18,19,20,16,17,14,15,12,13,5,11,9,4,7,6,10,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,19.3,20.2,21.1/rA:41OO1N2CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s6;s1s2s4;s7;s9;s9;s11;s11;s12;s13;s16s17;s14;s15;s1;s19s20;s4;s5;s6;s8;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000296799 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:8,21,22,18,19,20,16,17,14,15,12,13,5,11,9,4,7,6,10,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,19.3,20.2,21.1/rA:41OO1N2CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s6;s1s2s4;s7;s9;s9;s11;s11;s12;s13;s16s17;s14;s15;s1;s19s20;s4;s5;s6;s8;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32712.inp" -scrdir="/scratch/" chk=000296799-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 000296799 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 16 16 14 12 12 12 12 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 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 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 0 2 0 0 0 0 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 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| 0.000117 0.000037 0.118668 0.027072 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.000387e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1691.9704088412 258 604 258 78 78 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 41 41 41 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 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:8,21,22,18,19,20,16,17,14,15,12,13,5,11,9,4,7,6,10,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,19.3,20.2,21.1/rA:41OO1N2CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s6;s1s2s4;s7;s9;s9;s11;s11;s12;s13;s16s17;s14;s15;s1;s19s20;s4;s5;s6;s8;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323533 0.000000 4.455816 3.976651 0.000000 2.419799 2.478544 2.456968 0.000000 2.867245 3.723201 2.415728 1.563332 0.000000 3.781114 2.914475 1.487264 1.583500 2.491541 0.000000 4.036078 4.274476 1.316143 2.406730 1.539007 2.302210 0.000000 3.846675 4.962705 3.439249 2.587290 1.552717 3.498293 2.560505 0.000000 4.909401 3.924965 2.511728 2.601598 3.548760 1.529854 3.410438 4.031426 0.000000 1.397538 1.253094 3.492061 1.526116 2.608034 2.566675 3.461977 3.792013 3.694620 0.000000 5.116647 5.578748 2.442989 3.842999 2.660486 3.723722 1.484229 3.308030 4.735483 4.767590 0.000000 5.260130 3.934692 3.802008 3.308338 4.585614 2.540885 4.695709 5.041207 1.418976 4.007218 6.084882 0.000000 5.972099 5.272656 2.891795 3.561741 4.040932 2.576675 3.672408 4.124887 1.415830 4.885971 4.723086 2.443093 0.000000 5.268649 6.245993 3.728063 4.532064 3.078956 4.822393 2.534778 3.455377 5.888904 5.294480 1.421649 7.190740 5.898963 0.000000 6.364290 6.473622 2.882944 4.897246 3.941503 4.357547 2.515448 4.535923 5.183647 5.840411 1.423467 6.566254 4.961578 2.448681 0.000000 6.522427 5.272391 4.956877 4.572052 5.745663 3.847766 5.845891 5.929814 2.459014 5.339118 7.164211 1.411970 2.825125 8.282150 7.547652 0.000000 7.111219 6.334945 4.298249 4.759982 5.322655 3.871449 5.061380 5.175256 2.455686 6.028260 6.050935 2.820273 1.414149 7.190364 6.201960 2.443994 0.000000 7.353103 6.340476 5.161108 5.178194 6.059571 4.373098 6.001366 5.990233 2.844125 6.222370 7.154193 2.449747 2.452804 8.286015 7.396239 1.415239 1.413518 0.000000 6.584399 7.570797 4.899516 5.935994 4.489095 6.123123 3.827716 4.730525 7.144525 6.662426 2.461075 8.487667 7.021793 1.411946 2.825451 9.539771 8.263676 9.444702 0.000000 7.487039 7.757071 4.288643 6.215673 5.115605 5.760867 3.811585 5.564519 6.571655 7.101004 2.459216 7.961864 6.251041 2.824303 1.408078 8.905708 7.415613 8.670589 2.446951 0.000000 1.485310 2.724440 5.707781 3.790903 4.315239 4.987218 5.368104 5.305075 6.114309 2.439630 6.363485 6.261705 7.289126 6.433226 7.564896 7.514966 8.392506 8.495805 7.659465 8.629358 0.000000 7.587800 8.245570 5.129031 6.659517 5.342601 6.521357 4.329653 5.650226 7.441152 7.460726 2.845584 8.830150 7.176679 2.448971 2.449489 9.821314 8.366422 9.619903 1.413381 1.416997 8.677018 0.000000 2.804174 2.992771 3.268501 1.106588 2.201531 2.223131 3.237029 2.570102 2.600419 2.113181 4.641631 3.031179 3.473786 5.259302 5.700929 4.099495 4.438421 4.701359 6.662217 7.012045 4.131660 7.430126 0.000000 2.394200 3.781243 3.205257 2.207476 1.104350 3.320836 2.199727 2.176448 4.535406 2.628089 2.944566 5.471105 5.128454 2.942844 4.323279 6.691722 6.416495 7.103825 4.302031 5.338905 3.714159 5.336148 2.885351 0.000000 3.867337 2.377541 2.108503 2.204106 3.280931 1.106831 3.036886 4.479579 2.144902 2.520327 4.360182 2.697029 3.361579 5.465039 4.878946 4.072293 4.539543 4.828499 6.724410 6.254761 4.816129 7.065841 2.909810 3.883065 0.000000 3.599946 5.031646 4.338619 2.883341 2.193420 4.109967 3.515047 1.104893 4.579815 3.820140 4.312036 5.353029 4.813457 4.280909 5.598366 6.191088 5.733339 6.361671 5.528833 6.597403 4.969778 6.573120 2.571419 2.494186 5.010011 0.000000 4.596969 5.866826 3.927660 3.551699 2.212775 4.326927 2.839278 1.103803 4.906791 4.683389 3.059748 6.024135 4.807338 2.861600 4.263147 6.879920 5.845949 6.805230 3.963816 5.064951 6.002188 4.946303 3.662567 2.559320 5.301114 1.788317 0.000000 4.553018 5.266809 3.360324 2.798678 2.201880 3.337708 2.820256 1.105173 3.453039 4.218767 3.657235 4.474846 3.277817 4.093505 4.650471 5.180149 4.191217 5.062444 5.307699 5.743518 6.029640 6.026946 2.559878 3.099985 4.417352 1.790852 1.784775 0.000000 4.807747 3.193243 4.143233 3.273814 4.745952 2.725350 4.996075 5.408424 2.178496 3.534728 6.440178 1.097663 3.436392 7.484806 7.012958 2.179491 3.917870 3.444489 8.820665 8.420572 5.605101 9.238213 3.074235 5.468556 2.521426 5.604605 6.441006 5.034409 0.000000 6.113823 5.663899 2.516107 3.720520 3.772051 2.783069 3.125298 3.796685 2.172369 5.138455 3.918005 3.433675 1.095210 5.102582 4.038784 3.920096 2.182710 3.446180 6.121290 5.263428 7.497080 6.192891 3.822876 4.849264 3.671504 4.666258 4.262568 2.989026 4.337673 0.000000 4.596130 5.930918 4.067185 4.233563 2.716351 4.880581 2.764732 2.994530 5.988056 4.869932 2.187693 7.189164 6.135231 1.095363 3.446458 8.306778 7.415118 8.409472 2.169049 3.919533 5.733005 3.435749 4.874072 2.301652 5.538868 3.600777 2.408594 3.860969 7.398614 5.465108 0.000000 6.582750 6.314067 2.526927 4.863567 4.223229 3.987382 2.694489 4.897570 4.647020 5.838641 2.165496 5.994833 4.383035 3.430854 1.094521 6.914752 5.574470 6.741071 3.919702 2.187633 7.780217 3.450242 5.648391 4.777708 4.422546 5.975033 4.825350 4.818971 6.486002 3.510196 4.339430 0.000000 7.035058 5.661417 5.926608 5.327245 6.616685 4.716455 6.817510 6.821120 3.449621 5.880179 8.176724 2.176330 3.921183 9.273102 8.589469 1.096088 3.438807 2.181007 10.557805 9.958908 7.876650 10.870445 4.790569 7.499258 4.783961 6.967596 7.814078 6.116027 2.507253 5.016084 9.244700 7.947598 0.000000 7.986483 7.348255 4.928722 5.613283 5.955396 4.751569 5.592133 5.624761 3.445949 6.965674 6.380231 3.916418 2.177201 7.480934 6.394087 3.438444 1.096184 2.178383 8.430971 7.479348 9.321225 8.433465 5.301440 7.059629 5.481754 6.233262 6.137817 4.575325 5.013977 2.511591 7.781471 5.779587 4.346423 0.000000 8.363216 7.353906 6.227763 6.233858 7.094863 5.468941 7.051957 6.911748 3.940042 7.259624 8.159572 3.443482 3.446481 9.277315 8.351030 2.182757 2.181841 1.095919 10.402932 9.581986 9.482428 10.544011 5.686806 8.142957 5.902745 7.232725 7.694366 5.935749 4.350697 4.353004 9.406061 7.677188 2.515045 2.512577 0.000000 6.979677 8.218365 5.863152 6.624023 5.121291 6.996342 4.708175 5.232526 8.044334 7.254873 3.451380 9.356532 7.949126 2.175698 3.921120 10.416635 9.174646 10.339030 1.095682 3.441076 7.966487 2.178540 7.299217 4.765826 7.601967 5.879472 4.366336 5.917821 9.652889 7.070239 2.492366 5.015326 11.418268 9.334046 11.290150 0.000000 8.445046 8.524147 4.942072 7.066974 6.077442 6.428598 4.686421 6.529929 7.125604 7.962121 3.450075 8.497576 6.710119 3.920040 2.172262 9.367761 7.781980 9.055270 3.440157 1.095738 9.569784 2.181204 7.861413 6.363406 6.855312 7.589319 6.060322 6.601598 8.997883 5.713416 5.015257 2.523306 10.420176 7.760522 9.916311 4.347151 0.000000 2.134019 2.702396 5.693768 4.157398 4.653085 5.100784 5.439530 5.856180 6.357529 2.730567 6.341603 6.551878 7.570343 6.463331 7.429555 7.874952 8.742518 8.880961 7.616019 8.449571 1.102645 8.538204 4.716590 4.018665 4.744145 5.694070 6.495001 6.581109 5.849901 7.733331 5.879420 7.614692 8.251623 9.682277 9.900330 7.957505 9.336278 0.000000 2.132754 2.713872 6.202812 4.123023 4.944463 5.253526 6.029220 5.843153 6.185489 2.732115 7.161951 6.080757 7.436048 7.347085 8.331763 7.242253 8.414627 8.333828 8.623488 9.473746 1.102803 9.609673 4.256094 4.521589 5.005870 5.425334 6.657466 6.435767 5.308136 7.795721 6.666650 8.444945 7.457805 9.395716 9.263058 8.973246 10.387964 1.797158 0.000000 2.060283 3.789873 6.410124 4.478496 4.715423 5.810645 5.876081 5.519442 6.941009 3.317694 6.723285 7.159192 8.025584 6.562037 8.002562 8.378621 9.132525 9.293502 7.709289 8.964906 1.098856 8.841051 4.748500 3.947135 5.761900 5.053953 6.089025 6.359898 6.567027 8.159665 5.734181 8.347162 8.759446 10.011318 10.267366 7.866715 9.956259 1.817543 1.817233 0.000000 8.601608 9.301036 6.201420 7.749836 6.413183 7.608162 5.425435 6.657529 8.507307 8.524457 3.941383 9.902312 8.189174 3.442171 3.442141 10.869803 9.336211 10.619897 2.180440 2.184096 9.644478 1.095799 8.514007 6.357824 8.133322 7.549964 5.882154 7.034020 10.322597 7.178000 4.339077 4.358893 11.926405 9.335252 11.517857 2.511380 2.514653 9.477029 10.605656 9.756202 0.000000 C19H19NO2 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 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:8,21,22,18,19,20,16,17,14,15,12,13,5,11,9,4,7,6,10,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.3,19.3,20.2,21.1/rA:41OO1N2CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s5;s6;s1s2s4;s7;s9;s9;s11;s11;s12;s13;s16s17;s14;s15;s1;s19s20;s4;s5;s6;s8;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3345964 0.2012209 0.1404782 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= 14535 NPrTT= 74439 LenC2= 12723 LenP2D= 40344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.64D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 250 250 251 251 252 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -939.031897440997 -939.025456685930 0.006440755067 -939.223601260930 -0.198144575000 -938.703924547371 0.519676713559 -939.333497071101 -0.629572523730 -939.374183838467 -0.040686767365 -939.376271779017 -0.002087940551 -939.376327608079 -0.000055829062 -939.376337467684 -0.000009859605 -939.376343969867 -0.000006502183 -939.376499928239 -0.000155958372 -939.376505207168 -0.000005278929 -939.376503819299 0.000001387869 -939.376505383966 -0.000001564667 -939.376505437407 -0.000000053441 -939.376505438137 -0.000000000730 -939.376505438376 -0.000000000238 -939.376505438436 -0.000000000061 -939.376505438460 -0.000000000024 -939.376505438 19 9.346053935745e+02 -5.570754121116e+03 2.004801813262e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221848 IEndB= 221848 NGot= 402653184 MDV= 402514799 LenX= 402514799 LenY= 402447794 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652512 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 5.66D+02 1.05D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.29D+02 2.22D+00. 123 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 4.92D-01 5.33D-02. 123 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.42D-04 8.95D-04. 87 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 2.45D-08 1.72D-05. 8 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 2.43D-12 1.05D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.42D-15 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 590 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.552 -0.335 214.245 -11.149 6.828 143.201 512.946 0.655 375.288 -57.382 23.982 283.436 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5905.200S 2018-04-22T06:15:37.000+02:00 -18.81591 -18.76844 -13.99113 -10.03464 -9.95691 -9.94595 -9.93224 -9.92713 -9.92155 -9.92153 -9.91384 -9.91331 -9.91242 -9.91118 -9.91025 -9.90604 -9.90238 -9.90177 -9.90124 -9.89923 -9.89775 -9.89409 -1.01581 -0.93733 -0.86577 -0.78215 -0.77078 -0.73295 -0.71226 -0.68170 -0.67941 -0.67425 -0.66849 -0.64463 -0.60710 -0.56797 -0.56035 -0.54307 -0.54030 -0.52211 -0.50704 -0.49193 -0.46998 -0.45664 -0.45222 -0.43345 -0.42530 -0.41511 -0.40974 -0.40580 -0.40171 -0.39317 -0.39085 -0.37867 -0.37566 -0.37168 -0.36827 -0.36125 -0.35487 -0.35084 -0.33794 -0.33091 -0.32582 -0.32310 -0.31216 -0.30607 -0.30154 -0.29883 -0.29614 -0.29231 -0.26896 -0.26505 -0.23525 -0.23172 -0.22181 -0.21916 -0.21194 -0.20593 -0.07857 -0.05425 -0.04190 -0.03509 -0.03213 0.00196 0.03295 0.07684 0.07925 0.09259 0.09406 0.10090 0.10367 0.10575 0.11566 0.11652 0.12436 0.12952 0.13570 0.13646 0.14003 0.14434 0.14993 0.15430 0.16050 0.16165 0.16364 0.17412 0.17623 0.18341 0.18948 0.19655 0.20306 0.21315 0.21572 0.21822 0.22334 0.22916 0.23155 0.23547 0.24205 0.24771 0.25129 0.26211 0.26822 0.27646 0.27747 0.28176 0.28663 0.29281 0.29454 0.30664 0.31282 0.31412 0.32720 0.33419 0.34169 0.34567 0.34817 0.34974 0.36061 0.36432 0.36899 0.36924 0.37396 0.37833 0.38152 0.38688 0.39523 0.40005 0.40284 0.40796 0.41006 0.41710 0.42178 0.42442 0.42944 0.43099 0.44210 0.45014 0.45545 0.46884 0.47351 0.47687 0.49403 0.49609 0.50863 0.51554 0.52116 0.52737 0.54380 0.54529 0.56470 0.58228 0.59338 0.59581 0.61340 0.62296 0.62695 0.63350 0.64134 0.65808 0.66124 0.67028 0.67711 0.68242 0.70011 0.71731 0.72353 0.73504 0.74699 0.77850 0.79780 0.81920 0.83654 0.84161 0.84587 0.87711 0.89936 0.91580 0.91710 0.92254 0.94374 0.95502 0.96434 0.97282 0.97811 0.99997 1.00918 1.03088 1.03449 1.04401 1.05283 1.06473 1.07692 1.08514 1.11848 1.13081 1.13518 1.13801 1.16245 1.18077 1.19386 1.19783 1.20496 1.25936 1.27309 1.29990 1.32643 1.34827 1.36695 1.42820 1.44525 1.49445 1.52436 1.57992 1.66215 1.72947 22.29941 22.35713 22.42691 22.49699 22.51521 22.54917 22.55386 22.56340 22.59266 22.61965 22.63562 22.65834 22.68061 22.68999 22.69836 22.71535 22.72580 22.77864 22.78707 31.58244 41.49591 41.54702 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 38 39 40 41 O O N C C C C 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 -0.269197 -0.236778 -0.081070 -0.248330 -0.215379 -0.407434 0.055262 -0.742653 0.454333 0.198455 0.344077 -0.402126 -0.407689 -0.378677 -0.381409 -0.230508 -0.231140 -0.244219 -0.253000 -0.229245 -0.501714 -0.234370 0.273385 0.266417 0.287333 0.230666 0.235535 0.241841 0.250794 0.253748 0.238412 0.280347 0.223847 0.223921 0.226689 0.227267 0.229603 0.245706 0.243337 0.233328 0.230634 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C C C C C C C C C C C C -0.269197 -0.236778 -0.081070 0.025055 0.051038 -0.120100 0.055262 -0.034611 0.454333 0.198455 0.344077 -0.151332 -0.153941 -0.140266 -0.101062 -0.006661 -0.007218 -0.017530 -0.025733 0.000358 0.220657 -0.003735 0.00000 -5.81351433e-01 7.89630523e-01 1.11925647e+00 2.92552037e+02 -3.35199837e-01 2.14244637e+02 -1.11490259e+01 6.82796534e+00 1.43200997e+02 -0.0008 -0.0006 -0.0003 1.2029 4.9245 7.2816 16.3187 23.9752 36.3718 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3651 23.6841 36.3044 39.8010 53.9936 66.9182 97.9688 109.7544 116.4523 140.6566 170.1912 200.0647 229.0192 231.3223 242.6633 257.5051 288.0169 301.3205 345.6599 376.4662 403.8379 404.1652 431.0811 458.1727 473.4103 545.7301 565.6376 611.6680 615.3289 615.7054 660.1928 675.5563 700.6511 704.6034 708.7409 731.0137 766.9418 781.8288 793.0955 807.3557 858.3744 860.4432 879.7752 906.9657 927.9611 938.2816 955.5222 979.4156 982.8891 985.4201 988.0182 989.2525 993.2548 997.5016 1006.8089 1010.5606 1028.1144 1030.7985 1052.5153 1070.6570 1082.2470 1087.6149 1110.5811 1112.9671 1146.5259 1158.8863 1171.2056 1172.4672 1182.2707 1186.7310 1190.2991 1210.7280 1235.1728 1248.0260 1278.8249 1290.8504 1310.2905 1322.4853 1328.1965 1334.5770 1382.4866 1383.6821 1392.5946 1420.5841 1436.0731 1439.0881 1451.6937 1463.5799 1476.2595 1482.3040 1483.6105 1485.6086 1566.6855 1590.6600 1596.5763 1612.6398 1614.0425 1627.0664 2985.0571 3006.5298 3007.5919 3014.8703 3031.8143 3082.3703 3088.6964 3110.0217 3114.1376 3123.6512 3125.2482 3134.2949 3136.8927 3146.6799 3149.4803 3150.4943 3158.1187 3162.2777 3168.7063 4.3047 5.6626 3.9488 5.2144 4.1012 4.4109 1.1109 3.3339 4.2113 3.8595 4.0641 4.6031 1.6024 1.9533 3.3116 4.8438 6.8507 4.1485 3.8885 5.6288 2.8441 2.8626 6.3415 3.8724 3.7144 3.3242 5.6874 5.5247 6.2958 6.4401 5.0093 4.5739 1.7279 4.4451 2.1071 3.8902 2.0068 2.1937 3.2840 4.4309 1.2542 1.2454 3.4776 2.9717 1.6433 1.4476 3.5391 4.3883 1.3946 2.0566 2.1479 5.4586 2.8599 1.5853 1.3835 3.5911 2.1488 1.9294 1.9168 2.3300 1.5872 1.6446 1.9226 1.3728 1.5017 2.3723 1.0532 1.0634 1.7245 1.1135 1.1742 2.0675 1.2453 1.5789 1.4125 1.5206 1.7797 1.4584 2.0342 1.3308 7.7186 7.2749 1.2154 1.1788 2.2965 2.1959 1.0502 1.0510 1.0458 1.7781 1.2425 2.3424 7.6387 6.4653 6.7911 6.0515 6.0405 10.2287 1.0353 1.0295 1.0836 1.0831 1.0846 1.1004 1.0993 1.1047 1.0870 1.0866 1.0847 1.0882 1.0922 1.0931 1.0950 1.1052 1.0961 1.1011 1.1004 0.0006 0.0019 0.0031 0.0049 0.0070 0.0116 0.0063 0.0237 0.0336 0.0450 0.0694 0.1086 0.0495 0.0616 0.1149 0.1892 0.3348 0.2219 0.2737 0.4700 0.2733 0.2755 0.6943 0.4789 0.4905 0.5833 1.0721 1.2178 1.4045 1.4384 1.2864 1.2299 0.4998 1.3002 0.6236 1.2248 0.6955 0.7900 1.2170 1.7016 0.5445 0.5433 1.5859 1.4403 0.8337 0.7509 1.9038 2.4801 0.7938 1.1766 1.2354 3.1474 1.6623 0.9294 0.8263 2.1608 1.3383 1.2079 1.2511 1.5737 1.0953 1.1462 1.3971 1.0019 1.1631 1.8771 0.8512 0.8613 1.4202 0.9239 0.9802 1.7856 1.1194 1.4489 1.3610 1.4928 1.8002 1.5028 2.1143 1.3965 8.6918 8.2063 1.3887 1.4016 2.7905 2.6795 1.3040 1.3264 1.3428 2.3019 1.6114 3.0459 11.0467 9.6381 10.1993 9.2723 9.2715 15.9543 5.4355 5.4831 5.7753 5.8006 5.8738 6.1600 6.1789 6.2954 6.2110 6.2468 6.2423 6.2983 6.3323 6.3772 6.3996 6.4630 6.4413 6.4872 6.5100 0.6734 1.3156 0.0644 0.6967 0.1003 1.0671 0.1429 1.2752 0.3654 1.1280 2.1767 5.6903 0.2438 0.2864 0.8122 7.3515 4.5528 11.7628 2.0582 1.5059 0.0759 0.1296 4.7386 3.8449 4.4719 17.3018 2.8684 1.6414 0.1071 0.1951 3.9786 24.9473 51.6179 14.3990 31.2160 20.9464 51.2667 32.2400 4.5666 13.9591 0.7812 0.0869 9.3387 3.4958 4.4616 2.7974 1.9688 45.7795 0.2354 7.3337 2.9029 0.0367 0.9510 1.5586 2.5667 54.3144 11.8463 1.3368 1.3766 6.7950 5.6954 0.6316 35.0341 4.4036 38.9587 157.5262 0.1191 3.0171 119.5490 6.7883 22.2804 2.3094 17.4123 3.2030 16.8534 17.4253 5.5970 3.7145 38.9085 1.5980 1.2647 1.1869 17.4976 18.7902 20.9171 7.2973 13.9494 11.9720 6.5050 23.1040 14.9066 3.4772 42.9244 1.1192 9.0791 0.6390 12.0266 157.4584 22.7056 37.5474 1.8128 5.7077 7.3162 22.1425 33.0164 23.4830 4.1197 0.2169 1.6846 5.5387 21.4837 30.7811 34.0965 14.2128 19.8653 25.0137 21.1782 8 8 7 6 6 6 6 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 0.19 0.00 0.13 -0.12 -0.02 -0.09 -0.02 -0.04 0.01 -0.03 -0.01 -0.02 -0.05 0.03 -0.05 -0.03 -0.01 -0.01 -0.03 -0.01 -0.02 -0.10 0.11 -0.02 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.03 -0.01 -0.02 0.00 -0.10 0.02 0.04 0.07 -0.05 0.01 -0.08 -0.01 -0.08 0.05 0.00 0.02 -0.09 0.04 0.06 0.08 0.03 0.06 0.00 -0.04 0.00 -0.08 0.00 -0.10 0.05 0.23 0.01 0.16 -0.02 -0.06 -0.01 -0.06 -0.02 0.01 -0.05 0.03 -0.11 -0.05 -0.01 -0.02 -0.10 0.14 -0.05 -0.11 0.14 -0.03 -0.11 0.10 0.04 -0.04 -0.02 -0.16 0.02 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