Gaussian 09 GINC-KIMIK2023 CBGUSER 000191393 EM64L-G09RevD.01 20-Oct-2017 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 264.1940999999998 0 1 AuxInfo=1/0/N:17,20,19,15,18,7,11,16,12,21,13,10,8,14,5,9,6,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:39OO1NNCCCC3C3C3C3CC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s8;s7s9;s6;s3;s11s12;s4s9;s8;s4s10;s3;s14;s15s18;s1;s2s13;s5;s7;s7;s11;s12;s12;s15;s16;s17;s17;s17;s4;s18;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10575.inp" -scrdir="/scratch/" chk=000191393.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 000191393 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 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 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 2 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 12 13 14 15 15 16 17 17 17 18 18 19 20 20 20 21 6 20 21 5 12 17 14 16 33 6 7 22 8 11 10 23 24 9 15 10 14 16 13 25 13 26 27 21 18 19 28 29 30 31 32 19 34 35 36 37 38 39 1.4441 1.4398 1.212 1.5002 1.5024 1.4937 1.4028 1.424 0.9991 1.5826 1.5545 1.1239 1.5271 1.5118 1.485 1.1043 1.1165 1.4058 1.3834 1.4413 1.4244 1.3817 1.3381 1.089 1.5024 1.1194 1.116 1.497 1.4124 1.4251 1.0863 1.0737 1.0996 1.1027 1.1029 1.3856 1.084 1.0905 1.0939 1.098 1.0921 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 6 5 5 12 14 14 16 3 3 3 6 6 7 1 1 1 5 5 8 5 5 5 10 10 23 6 6 9 8 8 10 7 7 9 6 6 13 3 3 3 13 13 26 11 11 12 4 4 9 8 8 19 4 4 10 3 3 3 30 30 31 14 14 19 15 15 18 1 1 1 36 36 37 2 2 13 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 20 12 17 17 16 33 33 6 7 22 7 22 22 5 8 11 8 11 11 10 23 24 23 24 24 9 15 15 10 14 14 9 16 16 13 25 25 13 26 27 26 27 27 12 21 21 9 18 18 19 28 28 10 29 29 30 31 32 31 32 32 19 34 34 18 35 35 36 37 38 37 38 38 13 39 39 116.497 110.8739 112.5525 108.8151 108.8485 126.1634 124.9875 108.2193 111.885 111.5733 110.6342 106.2983 108.097 103.8586 109.4038 109.6465 109.269 111.1259 113.1229 108.6661 111.2087 108.5301 111.6218 109.8814 106.8772 113.9694 128.8965 117.0922 128.5065 122.7569 108.7352 118.0738 135.0877 106.8371 121.558 115.7507 122.6706 112.8648 106.5011 113.4815 108.8497 108.5904 106.2412 123.8112 120.789 115.3987 106.4865 133.933 119.5793 120.4254 121.2323 118.3423 109.091 120.859 130.0498 115.1093 109.269 108.6755 108.3755 108.8343 106.2119 117.0408 121.1976 121.7616 123.1031 117.6863 119.2105 111.1627 101.7238 110.6381 110.6134 111.7512 110.5355 122.6235 121.4575 115.9191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 6 6 6 12 12 12 17 17 17 5 5 5 17 17 17 5 5 5 12 12 12 16 16 33 33 14 14 33 33 3 3 3 7 7 7 22 22 22 3 3 3 6 6 6 22 22 22 1 1 5 5 11 11 1 1 5 5 8 8 5 5 23 23 24 24 6 6 15 15 6 6 9 9 8 8 14 14 8 8 10 10 7 7 9 9 6 6 25 25 3 3 26 26 27 27 11 11 12 12 4 4 9 9 8 8 28 28 14 14 34 34 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 6 6 6 20 20 20 5 5 5 5 5 5 12 12 12 12 12 12 17 17 17 17 17 17 14 14 14 14 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 9 9 9 9 15 15 15 15 10 10 10 10 14 14 14 14 16 16 16 16 13 13 13 13 13 13 13 13 13 13 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 5 8 11 36 37 38 6 7 22 6 7 22 13 26 27 13 26 27 30 31 32 30 31 32 9 18 9 18 10 29 10 29 1 8 11 1 8 11 1 8 11 10 23 24 10 23 24 10 23 24 9 15 9 15 9 15 13 25 13 25 13 25 9 16 9 16 9 16 10 14 10 14 19 28 19 28 7 16 7 16 4 18 4 18 4 29 4 29 12 21 12 21 11 21 11 21 11 21 2 39 2 39 19 34 19 34 18 35 18 35 15 35 15 35 176.9054 60.3371 -64.2624 -58.3867 -176.1554 66.3936 64.1922 -173.6649 -52.4136 -173.6591 -51.5162 69.7351 -45.9746 -165.3559 78.1103 -170.278 70.3407 -46.1931 -52.7905 -174.9739 69.5357 70.5145 -51.6689 -167.1593 0.3217 -179.2623 -179.412 1.004 -0.0936 -179.9601 179.6441 -0.2225 67.8039 -175.5334 -50.0082 -55.1022 61.5605 -172.9143 -172.2262 -55.5634 69.9618 -178.1547 58.596 -58.6948 -57.4046 179.346 62.0553 58.606 -64.6434 178.0658 80.1674 -97.3785 -32.9214 149.5327 -157.2846 25.1695 -94.5334 83.8546 19.709 -161.903 143.0537 -38.5582 26.9393 -152.5501 149.9404 -29.549 -91.6725 88.8381 3.131 -177.3494 -179.0142 0.5054 177.2661 -2.7485 -0.2151 179.7703 0.3246 179.948 -179.2487 0.3746 179.9687 -0.3758 -0.4283 179.2272 179.3567 -0.793 -0.1726 179.6777 -1.4406 178.9526 -179.7158 0.6774 13.9411 -166.4328 131.9552 -48.4187 -112.791 66.8351 173.6622 -6.3116 -5.9762 174.0501 179.4852 -0.4557 -0.0561 -179.997 -0.211 179.9109 179.8032 -0.0749 0.3435 -179.7802 -179.716 0.1603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 12010 LenP2D= 39247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.66D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00424 0.00564 0.00669 0.00789 0.00852 0.00948 0.01142 0.01201 0.01226 0.01351 0.01452 0.01514 0.01605 0.01618 0.01731 0.01756 0.01814 0.01934 0.01954 0.02017 0.02048 0.02099 0.02161 0.03112 0.03401 0.04223 0.04740 0.05071 0.05826 0.05991 0.06572 0.06731 0.06854 0.07280 0.07820 0.08466 0.08766 0.09546 0.09826 0.09836 0.10550 0.10612 0.13784 0.15087 0.15536 0.15782 0.15889 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16011 0.16048 0.16331 0.16378 0.16860 0.18465 0.19645 0.21155 0.21952 0.22179 0.22847 0.23443 0.23674 0.24155 0.24737 0.24873 0.26216 0.26367 0.28680 0.29565 0.30419 0.31183 0.31297 0.31532 0.31773 0.31942 0.31983 0.32110 0.32427 0.33070 0.33242 0.33330 0.33380 0.33428 0.33612 0.33731 0.33902 0.34309 0.34513 0.34792 0.34930 0.35289 0.35550 0.36798 0.37008 0.37789 0.40237 0.40727 0.41075 0.41950 0.43273 0.43571 0.46631 0.47187 0.47790 0.48375 0.53798 0.84681 RFO step: Lambda=-1.79450621D-07. 1 2 3 0.00138473 0.00000255 0.00000000 0.00000229 0.00000010 0.00000010 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 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 A76 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 2.84803 2.76981 2.38688 2.80210 2.78512 2.78363 2.64755 2.67527 1.92238 2.98633 2.94451 2.12441 2.89470 2.85102 2.85291 2.08641 2.09080 2.67016 2.66349 2.71480 2.69493 2.63253 2.58267 2.07769 2.85222 2.09029 2.12453 2.79197 2.67307 2.70406 2.07011 2.05733 2.11665 2.08768 2.08148 2.67153 2.07017 2.07095 2.09400 2.08223 2.09515 2.11806 2.02270 1.95696 2.03575 1.94503 1.90842 2.19548 2.17920 1.90268 1.97428 1.93022 1.94257 1.84283 1.86668 1.81200 1.90227 1.91935 1.91601 1.92368 1.98272 1.89350 1.92043 1.88556 1.93430 1.93936 1.89018 1.99211 2.24853 2.04089 2.22970 2.14357 1.90987 2.08016 2.35027 1.85237 2.14067 2.06856 2.07395 1.95877 1.91244 1.96113 1.89979 1.88356 1.84375 2.13469 2.07762 2.07083 1.84907 2.33416 2.09995 2.10207 2.11681 2.06428 1.90500 2.10217 2.27601 1.98638 1.89455 1.93207 1.87986 1.89300 1.87411 2.04060 2.13784 2.10473 2.13923 2.07126 2.07269 1.95620 1.83049 1.95435 1.90974 1.91004 1.90063 2.17214 2.10962 2.00142 3.13420 1.09303 -1.09108 -0.97975 -3.05011 1.17457 1.14408 -2.96799 -0.87464 -2.86672 -0.69560 1.39775 -0.83671 -2.94940 1.28984 3.12834 1.01565 -1.02829 -1.05488 3.13534 1.08250 1.22312 -0.86985 -2.92269 0.00848 -3.12812 3.13691 0.00031 -0.00783 3.13018 -3.13641 0.00160 1.22621 -3.02544 -0.82870 -0.96345 1.06808 -3.01836 -2.98281 -0.95128 1.24547 -3.10385 1.06055 -0.99974 -0.95464 -3.07342 1.14947 1.04999 -1.06879 -3.12909 1.37718 -1.69980 -0.59667 2.60954 -2.75936 0.44685 -1.70228 1.43521 0.28514 -2.86055 2.44365 -0.70203 0.42593 -2.68153 2.53617 -0.57130 -1.64449 1.53124 0.07709 -3.07656 -3.12096 0.00858 3.06674 -0.08231 -0.00870 3.12543 0.01606 3.13239 -3.11479 0.00153 -3.13767 -0.00025 -0.00618 3.13124 3.11433 -0.02321 0.00375 -3.13379 0.00608 -3.12503 -3.13140 0.02067 0.25176 -2.90027 2.37171 -0.78032 -1.91846 1.21269 3.13080 -0.01087 -0.00070 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0.00176 0.00160 0.00193 0.00227 0.00229 0.00219 -0.00002 0.00023 0.00020 0.00015 0.00039 0.00037 0.00023 0.00033 0.00018 -0.00019 -0.00009 -0.00024 0.00124 0.00120 0.00130 0.00144 0.00140 0.00150 0.00005 0.00005 -0.00070 -0.00069 -0.00043 -0.00037 0.00031 0.00037 0.00022 0.00008 -0.00008 -0.00020 -0.00035 -0.00050 -0.00006 -0.00021 -0.00036 -0.00008 -0.00005 -0.00008 0.00017 0.00020 0.00017 0.00002 0.00005 0.00002 0.00038 0.00079 0.00022 0.00063 0.00026 0.00067 -0.00040 -0.00030 -0.00008 0.00002 -0.00002 0.00008 0.00015 0.00004 0.00032 0.00021 0.00015 0.00005 0.00002 0.00053 -0.00034 0.00017 -0.00041 -0.00047 0.00001 -0.00006 -0.00023 -0.00015 -0.00068 -0.00060 -0.00008 -0.00009 0.00034 0.00034 0.00072 0.00065 0.00062 0.00055 0.00031 0.00000 0.00021 -0.00010 -0.00036 -0.00005 -0.00041 -0.00010 -0.00034 -0.00004 -0.00037 -0.00015 -0.00067 -0.00045 -0.00018 0.00013 -0.00018 0.00013 -0.00028 -0.00005 -0.00022 0.00002 0.00036 0.00012 0.00006 -0.00018 0.00017 -0.00019 -0.00039 -0.00003 -0.00004 -0.00009 -0.00010 0.00003 0.00002 0.00005 -0.00010 0.00001 -0.00016 0.00004 -0.00001 -0.00001 0.00003 -0.00003 -0.00004 0.00001 -0.00007 0.00004 -0.00023 0.00003 0.00011 -0.00001 0.00000 0.00029 0.00003 0.00010 0.00000 -0.00001 0.00006 0.00003 -0.00002 -0.00014 0.00003 -0.00002 0.00010 0.00004 0.00005 0.00024 -0.00033 -0.00004 0.00047 0.00003 -0.00001 0.00003 -0.00003 -0.00002 0.00035 -0.00015 0.00001 -0.00020 -0.00003 0.00013 -0.00030 0.00017 0.00018 0.00001 -0.00016 0.00008 0.00019 0.00003 -0.00004 -0.00009 -0.00016 0.00005 -0.00005 -0.00002 0.00001 -0.00001 0.00000 -0.00006 0.00010 -0.00003 -0.00002 -0.00031 0.00033 0.00001 0.00006 -0.00003 -0.00011 -0.00002 0.00007 0.00004 0.00011 -0.00014 0.00005 -0.00010 0.00005 0.00001 0.00009 -0.00010 -0.00001 -0.00003 0.00004 0.00012 0.00007 0.00008 -0.00002 -0.00006 -0.00022 -0.00003 -0.00018 0.00021 0.00000 -0.00013 0.00013 0.00003 0.00007 -0.00017 -0.00015 0.00010 0.00011 0.00007 0.00031 -0.00038 0.00227 0.00214 0.00243 0.00283 0.00294 0.00285 0.00004 0.00028 0.00037 0.00049 0.00073 0.00082 0.00007 0.00015 0.00004 -0.00059 -0.00050 -0.00062 0.00082 0.00071 0.00089 0.00123 0.00112 0.00130 0.00007 0.00000 -0.00076 -0.00083 -0.00038 -0.00032 0.00044 0.00050 0.00027 0.00007 -0.00001 -0.00017 -0.00037 -0.00044 -0.00003 -0.00023 -0.00030 -0.00017 -0.00028 -0.00022 0.00007 -0.00005 0.00002 -0.00018 -0.00029 -0.00022 0.00039 0.00079 0.00031 0.00071 0.00028 0.00067 -0.00045 -0.00039 -0.00020 -0.00013 -0.00008 -0.00001 0.00031 -0.00018 0.00057 0.00008 0.00028 -0.00022 0.00000 0.00057 -0.00035 0.00022 -0.00041 -0.00046 -0.00001 -0.00006 -0.00034 0.00003 -0.00085 -0.00048 -0.00023 -0.00017 0.00025 0.00031 0.00097 0.00091 0.00052 0.00045 0.00034 0.00011 0.00028 0.00005 -0.00026 -0.00002 -0.00025 -0.00001 -0.00022 0.00001 -0.00032 -0.00008 -0.00054 -0.00031 -0.00002 0.00026 -0.00010 0.00018 -0.00026 -0.00009 -0.00022 -0.00004 0.00031 0.00014 0.00003 -0.00014 2.84820 2.76962 2.38648 2.80207 2.78508 2.78353 2.64745 2.67530 1.92240 2.98638 2.94441 2.12442 2.89454 2.85106 2.85290 2.08639 2.09083 2.67013 2.66346 2.71482 2.69486 2.63256 2.58244 2.07772 2.85232 2.09028 2.12452 2.79226 2.67310 2.70417 2.07011 2.05732 2.11671 2.08772 2.08146 2.67140 2.07019 2.07093 2.09410 2.08227 2.09520 2.11830 2.02237 1.95691 2.03622 1.94505 1.90841 2.19551 2.17918 1.90266 1.97463 1.93007 1.94258 1.84263 1.86665 1.81213 1.90197 1.91953 1.91619 1.92369 1.98256 1.89357 1.92062 1.88559 1.93425 1.93927 1.89002 1.99215 2.24848 2.04087 2.22971 2.14356 1.90986 2.08011 2.35037 1.85235 2.14065 2.06825 2.07428 1.95878 1.91250 1.96110 1.89968 1.88355 1.84383 2.13473 2.07772 2.07069 1.84913 2.33405 2.10000 2.10208 2.11690 2.06418 1.90499 2.10214 2.27604 1.98650 1.89462 1.93215 1.87985 1.89294 1.87389 2.04057 2.13766 2.10494 2.13923 2.07113 2.07282 1.95624 1.83056 1.95418 1.90959 1.91014 1.90075 2.17221 2.10994 2.00104 3.13646 1.09517 -1.08865 -0.97692 -3.04717 1.17742 1.14412 -2.96771 -0.87427 -2.86623 -0.69487 1.39857 -0.83664 -2.94924 1.28988 3.12776 1.01515 -1.02891 -1.05406 3.13605 1.08339 1.22435 -0.86873 -2.92139 0.00855 -3.12812 3.13615 -0.00052 -0.00821 3.12986 -3.13598 0.00209 1.22648 -3.02537 -0.82870 -0.96362 1.06771 -3.01880 -2.98284 -0.95151 1.24516 -3.10402 1.06027 -0.99996 -0.95457 -3.07346 1.14950 1.04981 -1.06908 -3.12931 1.37757 -1.69901 -0.59636 2.61024 -2.75908 0.44753 -1.70274 1.43482 0.28495 -2.86068 2.44358 -0.70205 0.42624 -2.68172 2.53674 -0.57122 -1.64421 1.53102 0.07708 -3.07599 -3.12131 0.00881 3.06633 -0.08276 -0.00872 3.12537 0.01572 3.13242 -3.11564 0.00105 -3.13789 -0.00042 -0.00593 3.13155 3.11530 -0.02231 0.00427 -3.13333 0.00643 -3.12492 -3.13112 0.02072 0.25150 -2.90030 2.37147 -0.78033 -1.91868 1.21271 3.13048 -0.01095 -0.00125 3.14051 3.12825 -0.00814 -0.00786 3.13894 0.00049 -3.14000 -3.13382 0.00887 0.00792 -3.13478 -3.13878 0.00171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000018 0.008646 0.001385 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.934485e-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 R40 R41 R42 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 12 13 14 15 15 16 17 17 17 18 18 19 20 20 20 21 6 20 21 5 12 17 14 16 33 6 7 22 8 11 10 23 24 9 15 10 14 16 13 25 13 26 27 21 18 19 28 29 30 31 32 19 34 35 36 37 38 39 1.5071 1.4657 1.2631 1.4828 1.4738 1.473 1.401 1.4157 1.0173 1.5803 1.5582 1.1242 1.5318 1.5087 1.5097 1.1041 1.1064 1.413 1.4095 1.4366 1.4261 1.3931 1.3667 1.0995 1.5093 1.1061 1.1243 1.4774 1.4145 1.4309 1.0955 1.0887 1.1201 1.1048 1.1015 1.4137 1.0955 1.0959 1.1081 1.1019 1.1087 1.1208 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A75 A76 6 5 5 12 14 14 16 3 3 3 6 6 7 1 1 1 5 5 8 5 5 5 10 10 23 6 6 9 8 8 10 7 7 9 6 6 13 3 3 3 13 13 26 11 11 12 4 4 9 8 8 19 4 4 10 3 3 3 30 30 31 14 14 19 15 15 18 1 1 1 36 36 37 2 2 13 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 20 12 17 17 16 33 33 6 7 22 7 22 22 5 8 11 8 11 11 10 23 24 23 24 24 9 15 15 10 14 14 9 16 16 13 25 25 13 26 27 26 27 27 12 21 21 9 18 18 19 28 28 10 29 29 30 31 32 31 32 32 19 34 34 18 35 35 36 37 38 37 38 38 13 39 39 115.892 112.1253 116.6397 111.4419 109.3445 125.7918 124.8591 109.0154 113.118 110.5935 111.3009 105.5865 106.9528 103.8199 108.9919 109.9709 109.7794 110.2189 113.6017 108.4894 110.0326 108.0348 110.8271 111.1174 108.2992 114.1392 128.8311 116.9343 127.7524 122.8175 109.4272 119.1845 134.6607 106.1332 122.6513 118.5195 118.8288 112.2291 109.5747 112.3645 108.8498 107.9201 105.6393 122.3088 119.0388 118.6497 105.944 133.7374 120.318 120.4399 121.2841 118.2747 109.1487 120.4453 130.4055 113.811 108.5499 110.6994 107.7083 108.4611 107.3787 116.9179 122.4893 120.5922 122.5689 118.6744 118.7566 112.0821 104.8791 111.9761 109.4199 109.4372 108.8983 124.4546 120.8725 114.673 -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 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 20 20 20 6 6 6 12 12 12 17 17 17 5 5 5 17 17 17 5 5 5 12 12 12 16 16 33 33 14 14 33 33 3 3 3 7 7 7 22 22 22 3 3 3 6 6 6 22 22 22 1 1 5 5 11 11 1 1 5 5 8 8 5 5 23 23 24 24 6 6 15 15 6 6 9 9 8 8 14 14 8 8 10 10 7 7 9 9 6 6 25 25 3 3 26 26 27 27 11 11 12 12 4 4 9 9 8 8 28 28 14 14 34 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 6 6 6 20 20 20 5 5 5 5 5 5 12 12 12 12 12 12 17 17 17 17 17 17 14 14 14 14 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 9 9 9 9 15 15 15 15 10 10 10 10 14 14 14 14 16 16 16 16 13 13 13 13 13 13 13 13 13 13 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 5 8 11 36 37 38 6 7 22 6 7 22 13 26 27 13 26 27 30 31 32 30 31 32 9 18 9 18 10 29 10 29 1 8 11 1 8 11 1 8 11 10 23 24 10 23 24 10 23 24 9 15 9 15 9 15 13 25 13 25 13 25 9 16 9 16 9 16 10 14 10 14 19 28 19 28 7 16 7 16 4 18 4 18 4 29 4 29 12 21 12 21 11 21 11 21 11 21 2 39 2 39 19 34 19 34 18 35 18 35 15 35 15 179.5762 62.6262 -62.5145 -56.1357 -174.7587 67.2978 65.551 -170.0531 -50.1131 -164.2509 -39.8551 80.085 -47.9397 -168.988 73.9025 179.241 58.1927 -58.9168 -60.4399 179.6416 62.0226 70.0795 -49.839 -167.458 0.4858 -179.2282 179.7317 0.0177 -0.4487 179.3462 -179.7033 0.0916 70.2567 -173.3449 -47.4808 -55.2016 61.1968 -172.9391 -170.9027 -54.5043 71.3599 -177.8377 60.7652 -57.2809 -54.6968 -176.0939 65.86 60.1599 -61.2372 -179.2834 78.9064 -97.3912 -34.1868 149.5155 -158.0995 25.6029 -97.5337 82.2316 16.3375 -163.8972 140.0111 -40.2236 24.404 -153.6404 145.3116 -32.7329 -94.2221 87.7334 4.4168 -176.2738 -178.8176 0.4917 175.7115 -4.7157 -0.4987 179.074 0.9203 179.4724 -178.4643 0.0879 -179.775 -0.0144 -0.354 179.4066 178.4378 -1.33 0.215 -179.5528 0.3486 -179.0511 -179.416 1.1843 14.4247 -166.1734 135.8892 -44.7089 -109.9196 69.4822 179.3816 -0.6227 -0.0402 179.9556 179.2368 -0.4812 -0.4447 179.8374 0.043 -179.9037 -179.5424 0.5108 0.4358 -179.6175 -179.8406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 264.1940999999998 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 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|38 H 1S|2S|39 H 1S|2S 1.13235 0.85932 0.94227 0.92172 1.35532 1.10882 0.96533 0.47137 0.30965 0.17951 1.13247 0.85920 0.97660 0.84006 1.11401 1.31897 0.96193 0.23978 0.40345 0.32222 1.15951 0.83068 0.83594 0.81377 0.88639 0.88741 1.19950 0.07637 0.05372 0.36321 1.15912 0.83118 0.82583 0.72165 1.00506 0.96535 1.15081 0.16207 0.13178 0.45297 1.17441 0.81396 0.72642 0.62215 0.80650 0.85269 0.90755 0.00725 0.03340 0.20785 1.17439 0.81365 0.73230 0.61850 0.90299 0.90750 0.73226 0.03450 0.02013 -0.09651 1.17419 0.81409 0.71820 0.68899 0.85802 0.90500 0.93662 0.12763 0.19330 0.21147 1.17429 0.81368 0.75415 0.35013 0.89861 0.93488 0.79320 -0.16020 -0.18823 0.17783 1.17423 0.81365 0.74436 0.51777 0.91490 0.92302 0.81969 0.01087 0.08826 0.21133 1.17425 0.81386 0.74884 0.34261 0.91447 0.89865 0.82354 -0.15094 -0.15712 0.18937 1.17437 0.81375 0.75041 0.55817 0.91829 0.94183 0.74974 0.06724 0.18084 0.25529 1.17430 0.81409 0.72963 0.67254 0.87682 0.85594 0.91610 0.15373 0.10438 0.20309 1.17438 0.81382 0.75708 0.41565 0.91523 0.90613 0.77809 -0.06053 -0.20496 0.17108 1.17429 0.81390 0.75777 0.31137 0.89201 0.87662 0.83520 0.01686 -0.08954 0.19188 1.17430 0.81399 0.74575 0.55936 0.91635 0.93479 0.79540 0.13080 0.14773 0.24999 1.17432 0.81414 0.74716 0.54660 0.87407 0.89278 0.84035 0.11712 0.19715 0.25764 1.17427 0.81429 0.73418 0.70206 0.94820 0.80317 0.93394 0.22646 0.10550 0.22219 1.17431 0.81411 0.74718 0.53057 0.93879 0.90430 0.80280 0.16292 0.04471 0.24787 1.17437 0.81412 0.75209 0.51407 0.90452 0.93511 0.78255 -0.01738 0.11089 0.24039 1.17430 0.81425 0.74846 0.68054 0.96695 0.81730 0.87677 0.18649 0.11480 0.16510 1.17457 0.81384 0.79607 0.49243 0.85378 0.96392 0.70175 0.12207 0.16818 0.15769 0.51015 0.26337 0.51468 0.25652 0.50081 0.23332 0.51961 0.23466 0.50547 0.24135 0.50719 0.27743 0.52282 0.25064 0.52138 0.20545 0.51612 0.28350 0.51375 0.25988 0.51568 0.23486 0.50299 0.19781 0.51986 0.24474 0.51884 0.26024 0.51745 0.24854 0.51527 0.25215 0.52154 0.26307 0.52003 0.30034 5.4117 0.3021 0.0111 5.4201 -124.5061 -107.2913 -127.4438 1.7531 8.0327 5.1792 -4.7591 12.4558 -7.6967 1.7531 8.0327 5.1792 261.6639 -2.8503 -17.4580 6.2747 44.1936 -13.1679 9.2446 -5.8881 0.4624 -13.2068 -5036.4599 -1892.1222 -699.5913 -33.9851 389.2911 56.8364 -9.3836 4.4920 40.4046 -1045.0685 -1026.0763 -481.0725 51.3863 24.2999 6.4941 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 0 264.1940999999998 AuxInfo=1/0/N:17,20,19,15,18,7,11,16,12,21,13,10,8,14,5,9,6,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:39OO1NNCCCC3C3C3C3CC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s8;s7s9;s6;s3;s11s12;s4s9;s8;s4s10;s3;s14;s15s18;s1;s2s13;s5;s7;s7;s11;s12;s12;s15;s16;s17;s17;s17;s4;s18;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.675958 0.000000 2.931551 4.360006 0.000000 5.120372 9.297714 6.056491 0.000000 2.430339 5.098649 1.482808 4.630704 0.000000 1.507111 4.945097 2.494603 4.694532 1.580298 0.000000 2.847109 6.619097 2.537893 3.785643 1.558167 2.591180 0.000000 2.473948 6.055620 3.837050 3.614384 2.546001 1.531809 3.044570 0.000000 3.122013 7.158649 4.231971 2.257053 2.773935 2.472505 2.541297 1.412988 0.000000 3.334944 7.476559 3.830389 2.288810 2.489793 2.932336 1.509696 2.558518 1.436611 0.000000 2.469963 3.626953 2.822827 6.021090 2.534065 1.508694 3.912536 2.544240 3.774394 4.367436 0.000000 3.709995 2.929399 1.473821 7.017932 2.452968 2.987391 3.846121 4.321197 5.035063 4.938831 2.520109 0.000000 3.373422 2.426885 2.476552 6.979268 2.836311 2.523669 4.361700 3.734357 4.801457 5.129771 1.366689 1.509329 0.000000 4.395565 8.392316 5.635286 1.401021 4.162705 3.826632 3.754621 2.492881 1.426095 2.336763 5.011110 6.401277 6.095913 0.000000 3.476207 6.434323 5.056580 4.190863 3.864654 2.653403 4.446465 1.409460 2.405688 3.783375 3.081747 5.271082 4.356823 2.824939 0.000000 4.610779 8.807683 5.129504 1.415689 3.832497 4.285665 2.678885 3.641237 2.262016 1.393073 5.707001 6.258292 6.488470 2.298051 4.624928 0.000000 4.124708 5.244048 1.473033 6.600230 2.515405 3.849467 2.912157 5.050606 5.136851 4.362885 4.287018 2.434999 3.786318 6.464320 6.351543 5.455374 0.000000 5.051364 8.688145 6.549925 2.589205 5.105566 4.426493 4.987388 2.906131 2.463991 3.672716 5.329267 7.099385 6.518319 1.414529 2.494813 3.697224 7.545931 0.000000 4.642551 7.777690 6.272039 3.782168 4.947332 3.931966 5.227042 2.465307 2.774602 4.195903 4.499935 6.582380 5.743549 2.410415 1.430930 4.631009 7.462120 1.413715 0.000000 1.465721 6.193109 4.280405 5.767455 3.809740 2.519714 4.219590 3.013275 3.853520 4.405856 3.018619 4.803184 4.096742 4.865037 3.474918 5.540722 5.526645 5.183203 4.558022 0.000000 4.638448 1.263080 3.831404 8.286579 4.300444 3.867913 5.836018 4.909898 6.096204 6.553224 2.451725 2.568901 1.477449 7.304052 5.221614 7.893582 4.990691 7.537025 6.583836 5.066448 0.000000 3.387053 5.074722 2.152947 4.541529 1.124190 2.171598 2.170992 2.683501 2.839960 2.695566 2.824006 2.655141 3.007866 4.063815 3.840302 3.872651 2.967978 4.936000 4.806237 4.647341 4.337955 0.000000 3.871378 6.997223 2.810189 4.219474 2.196701 3.548721 1.104079 4.018067 3.397195 2.164127 4.721681 4.115830 4.930013 4.453195 5.399475 2.937549 2.623903 5.756416 6.112910 5.280868 6.370850 2.507053 0.000000 2.494648 6.911482 2.753243 4.312981 2.172433 2.851688 1.106403 3.487926 3.104027 2.169535 4.176049 4.167258 4.657564 4.293206 4.859556 3.209967 3.084221 5.489942 5.685802 3.805675 6.120113 3.080874 1.791705 0.000000 3.010649 3.897346 3.915648 6.410562 3.541247 2.251434 4.817569 2.799844 4.187062 5.044877 1.099466 3.510207 2.127388 5.239534 2.812563 6.313023 5.382515 5.270208 4.207797 3.041977 2.634665 3.749791 5.698215 5.042032 0.000000 4.321635 2.716149 2.118506 8.022536 3.399614 3.885216 4.652235 5.309087 6.043173 5.873036 3.303296 1.106136 2.140191 7.434186 6.235301 7.192695 2.671695 8.141176 7.586542 5.317893 2.734727 3.718620 4.843650 4.796292 4.189529 0.000000 4.597850 3.027528 2.167260 7.163876 2.868407 3.622017 4.219524 4.720810 5.327179 5.207883 3.163295 1.124251 2.141549 6.601435 5.615163 6.426577 2.728161 7.291041 6.830079 5.728655 2.902629 2.623372 4.293607 4.765059 4.087467 1.777066 0.000000 3.739665 5.913263 5.296386 5.285704 4.327627 2.951301 5.168006 2.188640 3.417222 4.723709 2.839715 5.247177 4.082489 3.919143 1.095456 5.668588 6.692737 3.463774 2.175465 3.495209 4.677352 4.325312 6.129555 5.517018 2.205226 6.124321 5.629357 0.000000 5.407149 9.556725 5.656205 2.179767 4.512431 5.183620 3.169478 4.688111 3.334604 2.256556 6.612115 6.874089 7.284576 3.319875 5.711395 1.088693 5.714919 4.682688 5.694173 6.402278 8.716526 4.563211 3.092508 3.601431 7.291623 7.746478 6.999714 6.748872 0.000000 4.905066 5.526213 2.180968 6.581654 2.859243 4.352833 3.205151 5.356255 5.314086 4.491585 4.775659 2.836432 4.223540 6.539344 6.629037 5.441169 1.120084 7.639317 7.642639 6.336898 5.361458 2.895379 2.638138 3.676809 5.866237 3.199954 2.667923 7.027032 5.624184 0.000000 4.729466 5.025797 2.103739 7.683062 3.439008 4.581684 3.955809 5.915518 6.140071 5.427050 4.756706 2.590472 4.015044 7.499792 7.158975 6.540218 1.104754 8.534218 8.351548 6.027115 4.995871 3.904267 3.697789 3.971026 5.815685 2.345198 2.933486 7.378165 6.782632 1.796619 0.000000 4.107736 6.229901 2.128393 6.323887 2.814939 4.127466 2.616937 5.224937 5.091897 4.103481 4.857915 3.386511 4.591734 6.361707 6.599991 5.066700 1.101471 7.552396 7.618959 5.516415 5.882609 3.447288 2.216696 2.527793 5.931595 3.617460 3.782716 7.056922 5.186915 1.802548 1.777817 0.000000 6.097715 10.271462 7.049340 1.017281 5.631414 5.700078 4.733927 4.558567 3.244274 3.263152 7.004837 8.011615 7.973301 2.159812 4.976176 2.164556 7.529929 2.980418 4.332297 6.668747 9.259826 5.493009 5.068575 5.231533 7.347403 9.021418 8.115122 6.066454 2.550899 7.456987 8.620777 7.213914 0.000000 6.101510 9.715513 7.615829 2.972883 6.158045 5.521541 5.941190 4.001338 3.472509 4.542533 6.402640 8.171941 7.588613 2.205830 3.483356 4.289680 8.564137 1.095485 2.185183 6.156624 8.567670 5.941816 6.643625 6.438819 6.289450 9.222532 8.320527 4.355548 5.152495 8.609579 9.573211 8.534838 2.991778 0.000000 5.508324 8.249472 7.202749 4.721024 5.936302 4.824684 6.305445 3.445491 3.870317 5.291095 5.165557 7.379055 6.397468 3.405950 2.180241 5.675604 8.446153 2.165705 1.095898 5.218537 7.052990 5.760380 7.195307 6.743888 4.672076 8.357215 7.608723 2.475710 6.721837 8.626975 9.297472 8.651729 5.139774 2.498523 0.000000 2.144150 6.804174 4.962407 5.244169 4.195980 2.791914 4.497019 2.677407 3.474331 4.302458 3.397415 5.476647 4.659857 4.226527 2.807097 5.283090 6.232030 4.331969 3.679752 1.108098 5.601199 4.868685 5.599117 4.228639 3.214953 6.126720 6.284258 2.917956 6.220705 6.928348 6.850146 6.212017 6.074507 5.239737 4.274835 0.000000 2.047404 6.964872 4.801180 6.219912 4.469561 3.411821 4.613487 3.933606 4.535724 4.873473 4.003977 5.478123 4.946307 5.483948 4.460030 5.906406 5.877687 5.888847 5.411105 1.101868 5.914936 5.422649 5.624855 3.954629 4.093890 5.863277 6.470475 4.544794 6.656230 6.781339 6.310450 5.696995 7.075472 6.802316 6.069751 1.803862 0.000000 2.143320 5.549627 4.480736 6.673628 4.242149 2.874814 4.959963 3.540080 4.625089 5.264095 2.782968 4.675309 3.739254 5.663077 3.782344 6.473103 5.813652 5.835139 4.986439 1.108706 4.433325 5.005440 5.980958 4.620613 2.568988 5.070520 5.629311 3.473596 7.363055 6.640950 6.168022 5.971490 7.589482 6.814901 5.505043 1.809633 1.798527 0.000000 4.857320 2.074729 4.661984 8.460490 4.893731 4.123343 6.397942 4.938187 6.250951 6.924534 2.614704 3.551520 2.195825 7.346355 4.952126 8.238772 5.937901 7.374905 6.268986 4.981945 1.120830 4.928680 7.056721 6.660187 2.307261 3.795585 3.908035 4.211030 9.143165 6.335936 6.015361 6.760805 9.405861 8.361437 6.583531 5.380246 5.882981 4.216104 0.000000 0.5338385 0.2355771 0.1937978 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= 238 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11987 LenP2D= 39099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.09D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 238 238 238 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -916.985288858585 -917.090830862779 -0.105542004194 -917.204982775176 -0.114151912397 -916.523742110708 0.681240664468 -917.219763697382 -0.696021586673 -917.291965162999 -0.072201465617 -917.293763065975 -0.001797902976 -917.293962193463 -0.000199127488 -917.293996530683 -0.000034337220 -917.294092125400 -0.000095594717 -917.294092176022 -0.000000050622 -917.294092498814 -0.000000322792 -917.294092763558 -0.000000264744 -917.294092809784 -0.000000046226 -917.294092810649 -0.000000000865 -917.294092810841 -0.000000000192 -917.294092810794 0.000000000046 -917.294092810834 -0.000000000039 -917.294092811 18 9.135464335149e+02 -5.545382530540e+03 2.010725138234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.12912977e+00 1.18860186e-01 4.35860271e-03 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 8 8 7 7 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 -0.001292739 0.015632931 -0.014548845 -0.065134131 0.023323078 0.027384252 -0.000984161 0.000611631 0.019169423 -0.020830370 -0.000600290 -0.004998495 -0.006677007 -0.001239876 -0.004637196 -0.000082498 0.002467080 0.020640510 -0.007836213 0.008753554 -0.009310435 -0.005944632 0.016114030 0.001254474 0.010525383 0.008694560 0.001189925 0.001402456 -0.011001849 0.001666116 0.024000348 -0.000619644 -0.006777895 -0.000987452 0.010083452 -0.014992685 -0.027377046 -0.000070757 0.007560145 -0.000654999 0.003692323 -0.000757953 0.003128447 -0.012856974 0.002244474 0.006158248 -0.010949254 0.002854967 -0.000318298 -0.003337001 -0.019344338 0.012168600 0.016126892 0.000392603 -0.010886812 -0.017078572 -0.000610670 0.000542452 0.008448093 -0.009537063 0.061497214 -0.009779983 -0.023842993 -0.000920766 0.001187080 -0.000969628 -0.000028790 -0.001233508 0.001714886 -0.002728828 -0.001097395 0.005704052 -0.005030226 -0.007078129 0.001227304 0.004850234 -0.002622776 0.005932931 0.001224347 0.001439889 0.001787391 -0.003549658 -0.005200056 0.000439247 0.004279377 0.009856713 0.000131552 0.002384052 -0.000145199 0.010585252 -0.001998161 -0.001821028 0.000536018 -0.000264363 0.001240655 0.001421422 0.016257995 0.001628483 0.003598184 0.006939540 -0.003946448 0.002228187 0.001729219 -0.003599512 0.000788522 0.006167672 -0.007116203 -0.000360531 0.000714543 -0.006491440 -0.005448704 -0.005295137 -0.009664980 -0.002077121 0.004852158 -0.011749570 -0.002237289 0.065134131 0.012190787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -917.307810050845 -917.307818630091 -0.000008579245 -917.307816383777 0.000002246314 -917.307818957624 -0.000002573848 -917.307819026820 -0.000000069196 -917.307819033447 -0.000000006627 -917.307819034924 -0.000000001477 -917.307819035060 -0.000000000136 -917.307819035052 0.000000000007 -917.307819035 9 9.128269500865e+02 -5.520076312503e+03 1.998458904433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 -18.758561 -18.757613 -14.047247 -13.989821 -9.980704 -9.968438 -9.941645 -9.935209 -9.935180 -9.927292 -9.925293 -9.924693 -9.924225 -9.913269 -9.912610 -9.910418 -9.907425 -9.904883 -9.901370 -9.899338 -9.897697 -0.947074 -0.922249 -0.898951 -0.846818 -0.777875 -0.746673 -0.740945 -0.699330 -0.678712 -0.664970 -0.637914 -0.631362 -0.608651 -0.588813 -0.574500 -0.547295 -0.539648 -0.526703 -0.493720 -0.477522 -0.471271 -0.450206 -0.442861 -0.441218 -0.422137 -0.418325 -0.407618 -0.402094 -0.391101 -0.388762 -0.385151 -0.377817 -0.372300 -0.369531 -0.360812 -0.356518 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0.624063 0.631890 0.646348 0.664751 0.677295 0.681066 0.716320 0.733288 0.741706 0.763321 0.786856 0.796137 0.805975 0.811635 0.824723 0.840321 0.855177 0.862380 0.886789 0.896399 0.911756 0.919668 0.932842 0.948529 0.950777 0.969058 0.977645 0.983792 0.989745 1.033172 1.040866 1.044043 1.053669 1.070825 1.089248 1.103364 1.119997 1.128271 1.132236 1.146541 1.152707 1.164956 1.170408 1.184876 1.186664 1.214629 1.229918 1.265868 1.294105 1.313516 1.337824 1.358550 1.424014 1.470333 1.472430 1.489950 1.535369 1.660546 1.691400 1.814991 22.319840 22.430386 22.517643 22.532602 22.555033 22.572639 22.576928 22.599278 22.629956 22.648705 22.675185 22.691787 22.703114 22.734585 22.775406 22.778691 22.823979 31.490392 31.581907 41.534231 41.584045 29.117477 29.117377 22.045782 22.048485 15.955374 15.958320 15.953447 15.958665 15.955902 15.958237 15.956465 15.952235 15.953402 15.955555 15.952362 15.957349 15.956488 15.954715 15.953057 15.955926 15.949055 2.662074 2.394100 1.815564 1.744222 1.595566 1.635151 1.517022 1.675284 1.600682 1.653168 1.486913 1.601361 1.555439 1.560027 1.585754 1.441183 1.644439 1.509908 1.499893 1.451294 1.299656 1.328978 1.352728 1.346205 1.222048 1.469591 1.274565 1.140287 1.279159 1.350139 1.408133 1.285211 1.283545 1.404149 1.150593 1.751933 1.508992 1.417010 1.440055 1.406714 1.319472 1.465513 1.417196 1.399722 1.439903 1.440943 1.789444 1.279220 1.663371 1.629518 1.973540 2.161881 1.400022 1.719321 1.869718 1.523255 1.615021 1.705552 1.576734 1.261059 1.730005 1.313995 1.270933 1.338447 1.480544 1.427850 1.583967 1.271570 1.468718 1.312897 1.255912 1.227530 1.285366 1.176314 1.561851 1.374695 1.346622 1.526117 1.362550 1.367947 1.196291 1.561990 1.282103 1.508714 1.669548 1.444200 1.508624 1.477640 1.371416 1.518793 1.396573 1.729191 1.453814 1.511969 1.447761 1.522574 1.574147 1.662453 1.408701 1.538105 1.439075 2.290861 1.626442 1.499779 2.014020 1.711167 1.795353 1.912195 1.885196 1.823268 1.958425 2.120551 1.689430 1.683275 2.034164 1.904287 2.094040 1.805460 2.033243 1.843599 1.698249 1.992682 2.178086 2.023596 2.097296 2.174070 1.866046 1.880398 2.217830 2.109156 2.336366 2.415833 1.927494 2.084729 2.091538 1.916452 2.131457 2.033431 1.921837 2.642699 2.210396 2.179924 2.126019 2.167531 2.712695 2.562445 2.420734 1.937754 2.570878 2.737319 2.540581 2.475669 2.335736 2.405506 2.703839 2.453834 2.562327 2.539809 2.840599 2.702089 2.765217 2.631839 2.545405 2.771729 2.909059 2.864686 2.882272 2.864494 2.907661 2.785943 2.864122 2.865618 2.976435 2.886471 2.757291 2.635845 2.781081 2.778950 2.709014 2.719872 2.634573 2.813953 2.573800 2.793678 2.660087 2.804168 2.627905 2.697278 2.664512 2.852928 3.228547 2.972973 2.894317 2.956389 3.166166 3.260539 3.051160 3.672670 3.118236 2.989410 3.396449 3.996790 4.994946 5.425675 57.408269 57.409332 57.407891 57.394887 57.391853 57.391953 57.407515 57.407413 57.402406 57.404080 57.400917 57.400871 57.406010 57.390256 57.407616 57.391900 57.391455 80.072146 80.070583 105.844138 105.841722 9.128269500865D+02 PT3964.100S 2017-10-20T07:54:47.000+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 O O N N 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 -0.245670 -0.168696 -0.106498 -0.405820 -0.152184 0.160287 -0.627503 0.451663 -0.218083 0.402468 -0.409919 -0.500615 0.334026 0.219625 -0.468457 -0.461334 -0.664266 -0.367568 -0.210702 -0.544959 -0.244282 0.226478 0.228794 0.265873 0.245729 0.253182 0.215376 0.226540 0.273172 0.200377 0.226378 0.249455 0.299201 0.235407 0.220918 0.234006 0.232578 0.215396 0.179628 0.00000 -9.96844 -9.94164 -9.93521 -9.93518 -9.92729 -9.92529 -9.92469 -9.92422 -9.91327 -9.91261 -9.91042 -9.90742 -9.90488 -9.90137 -9.89934 -9.89770 -0.94707 -0.92225 -0.89895 -0.84682 -0.77787 -0.74667 -0.74094 -0.69933 -0.67871 -0.66497 -0.63791 -0.63136 -0.60865 -0.58881 -0.57450 -0.54730 -0.53965 -0.52670 -0.49372 -0.47752 -0.47127 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0.58475 0.58839 0.60323 0.62406 0.63189 0.64635 0.66475 0.67730 0.68107 0.71632 0.73329 0.74171 0.76332 0.78686 0.79614 0.80598 0.81163 0.82472 0.84032 0.85518 0.86238 0.88679 0.89640 0.91176 0.91967 0.93284 0.94853 0.95078 0.96906 0.97764 0.98379 0.98974 1.03317 1.04087 1.04404 1.05367 1.07083 1.08925 1.10336 1.12000 1.12827 1.13224 1.14654 1.15271 1.16496 1.17041 1.18488 1.18666 1.21463 1.22992 1.26587 1.29411 1.31352 1.33782 1.35855 1.42401 1.47033 1.47243 1.48995 1.53537 1.66055 1.69140 1.81499 22.31984 22.43039 22.51764 22.53260 22.55503 22.57264 22.57693 22.59928 22.62996 22.64870 22.67518 22.69179 22.70311 22.73459 22.77541 22.77869 22.82398 31.49039 31.58191 41.53423 41.58405 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 O 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1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13246 0.85925 0.94861 0.93608 1.35584 1.08695 0.94306 0.47880 0.31873 0.20354 1.13257 0.85913 0.97973 0.86228 1.07280 1.32774 0.95389 0.24566 0.43486 0.33952 1.15932 0.83091 0.82264 0.76995 0.89840 0.91010 1.21929 0.07328 0.06176 0.36465 1.15913 0.83117 0.82575 0.72576 1.00032 0.96698 1.14930 0.17188 0.12366 0.45171 1.17440 0.81399 0.72586 0.61786 0.80823 0.85419 0.91062 0.00065 0.04195 0.20073 1.17446 0.81363 0.73193 0.64280 0.89861 0.90544 0.71403 0.01912 -0.01011 -0.07956 1.17421 0.81410 0.71911 0.68682 0.84960 0.89955 0.94146 0.13390 0.18265 0.21092 1.17432 0.81371 0.75164 0.39490 0.89089 0.92545 0.79055 -0.15074 -0.17819 0.17380 1.17424 0.81366 0.74475 0.52047 0.91347 0.92317 0.81771 0.00092 0.06215 0.21231 1.17426 0.81389 0.74615 0.36972 0.90504 0.89603 0.82446 -0.14505 -0.16019 0.19467 1.17442 0.81377 0.75190 0.57775 0.90548 0.93720 0.74230 0.07706 0.17197 0.24595 1.17427 0.81409 0.72993 0.67148 0.88991 0.85735 0.91096 0.15408 0.10258 0.19479 1.17441 0.81386 0.75935 0.40497 0.90455 0.90563 0.77599 -0.05802 -0.20539 0.16470 1.17430 0.81391 0.75808 0.31137 0.89046 0.87655 0.83659 0.01080 -0.09401 0.19322 1.17434 0.81401 0.74565 0.57093 0.91193 0.92362 0.78827 0.12534 0.14495 0.25831 1.17434 0.81416 0.74718 0.55343 0.87357 0.88724 0.83661 0.11733 0.19103 0.25798 1.17427 0.81432 0.73339 0.70277 0.94745 0.79981 0.93544 0.22130 0.09958 0.22195 1.17434 0.81415 0.74587 0.54840 0.93004 0.89832 0.79713 0.16134 0.04342 0.25243 1.17440 0.81415 0.75200 0.52694 0.89703 0.92805 0.77714 -0.01719 0.11069 0.24685 1.17434 0.81430 0.74484 0.68909 0.95682 0.80742 0.87293 0.19270 0.11855 0.16756 1.17463 0.81389 0.79285 0.50815 0.84432 0.95490 0.68906 0.11407 0.16917 0.17440 0.51059 0.26443 0.51434 0.25956 0.50568 0.22787 0.51492 0.25516 0.50964 0.23332 0.50467 0.28838 0.51814 0.25848 0.51498 0.21910 0.50941 0.30143 0.51287 0.26322 0.51608 0.23089 0.49423 0.20020 0.51458 0.25548 0.51605 0.26508 0.51188 0.25758 0.51331 0.25457 0.51470 0.27455 0.51196 0.31738 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 O O N N 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 -0.263297 -0.208185 -0.110306 -0.405677 -0.148477 0.189640 -0.612322 0.413671 -0.182852 0.381028 -0.397793 -0.499443 0.359947 0.228743 -0.457358 -0.452844 -0.650279 -0.365435 -0.210067 -0.538554 -0.235428 0.224980 0.226099 0.266446 0.229912 0.257041 0.206951 0.223383 0.265913 0.189168 0.223918 0.253030 0.305569 0.229938 0.218870 0.230532 0.232123 0.210748 0.170663 0.00000 2.35622017e+00 2.70735547e-01 -3.24495495e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9889 0.6881 -0.0825 6.0289 -127.1093 -107.2177 -127.6572 -0.2588 9.1843 5.3766 -6.4479 13.4437 -6.9958 -0.2588 9.1843 5.3766 288.3622 -2.4748 -22.2962 9.8107 55.0975 -15.9182 9.7528 -5.6662 -2.3076 -12.8691 -5184.8686 -1918.8193 -721.1598 -87.8128 416.6351 53.4343 -7.2294 8.2868 49.9578 -1071.6741 -1047.2616 -488.3789 60.7149 34.9602 6.0300 0 -917.307819 7.068E-9 3.296E-5 -4.7938405,9.9950725,-5.2012321,-0.1923893,6.8282921,3.9973984 C01 [X(C17H18N2O2)] 2.3562202 0.2707355 -0.0324495 @ 0.000017824 -0.000026488 -0.000060538 0.000151446 -0.000053741 -0.000049703 0.000032350 0.000018524 0.000012744 0.000019736 -0.000037784 -0.000029652 0.000003789 -0.000003282 -0.000041461 0.000023121 -0.000003203 0.000000204 -0.000012066 -0.000025552 0.000019956 -0.000016640 0.000002675 -0.000000658 -0.000006337 -0.000022808 0.000037318 -0.000021799 0.000025922 -0.000000757 -0.000048795 -0.000012106 0.000033128 -0.000030219 0.000019831 -0.000007260 0.000090912 0.000013277 -0.000003027 -0.000016671 -0.000001963 -0.000001413 -0.000023948 0.000022111 -0.000031081 0.000024420 0.000013684 0.000000835 -0.000022379 -0.000012356 -0.000021156 -0.000017217 -0.000031020 -0.000027326 0.000038729 0.000027437 0.000020919 -0.000017168 0.000041073 0.000041826 -0.000200935 0.000081884 0.000051689 -0.000010763 0.000000932 0.000003048 0.000025002 -0.000008572 -0.000008252 -0.000001642 -0.000003542 -0.000004326 0.000009587 0.000003691 -0.000006787 0.000007751 -0.000006065 -0.000012999 0.000007297 -0.000005526 0.000006171 0.000011214 0.000000816 0.000006123 -0.000000756 -0.000020340 0.000019466 0.000005419 0.000017190 0.000016243 0.000001939 0.000010274 0.000005907 -0.000013904 -0.000002744 0.000003673 -0.000015967 0.000000863 0.000015582 -0.000004400 0.000010368 0.000002406 -0.000013289 0.000005406 -0.000003654 0.000008364 -0.000012026 0.000010199 0.000020753 0.000004786 -0.000000447 -0.000017149 0.000008225 0.000007697 0.000012390 -0.000039851 -0.000004636 264.1940999999998 AuxInfo=1/0/N:17,20,19,15,18,7,11,16,12,21,13,10,8,14,5,9,6,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:39OO1NNCCCC3C3C3C3CC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s8;s7s9;s6;s3;s11s12;s4s9;s8;s4s10;s3;s14;s15s18;s1;s2s13;s5;s7;s7;s11;s12;s12;s15;s16;s17;s17;s17;s4;s18;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000191393 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:17,20,19,15,18,7,11,16,12,21,13,10,8,14,5,9,6,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:39OO1NNCCCC3C3C3C3CC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s8;s7s9;s6;s3;s11s12;s4s9;s8;s4s10;s3;s14;s15s18;s1;s2s13;s5;s7;s7;s11;s12;s12;s15;s16;s17;s17;s17;s4;s18;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11231.inp" -scrdir="/scratch/" chk=000191393-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 000191393 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 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 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 2 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 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| 0.000200 0.000039 0.034992 0.006987 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.430176e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1691.4825656917 246 576 246 75 75 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 39 39 39 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 0 264.1940999999998 AuxInfo=1/0/N:17,20,19,15,18,7,11,16,12,21,13,10,8,14,5,9,6,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:39OO1NNCCCC3C3C3C3CC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s8;s7s9;s6;s3;s11s12;s4s9;s8;s4s10;s3;s14;s15s18;s1;s2s13;s5;s7;s7;s11;s12;s12;s15;s16;s17;s17;s17;s4;s18;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.675957 0.000000 2.931551 4.360006 0.000000 5.120372 9.297714 6.056492 0.000000 2.430339 5.098649 1.482809 4.630704 0.000000 1.507110 4.945097 2.494604 4.694533 1.580298 0.000000 2.847109 6.619097 2.537893 3.785643 1.558166 2.591181 0.000000 2.473948 6.055620 3.837050 3.614384 2.546001 1.531810 3.044570 0.000000 3.122014 7.158649 4.231972 2.257053 2.773935 2.472506 2.541298 1.412988 0.000000 3.334944 7.476559 3.830390 2.288811 2.489793 2.932336 1.509696 2.558519 1.436612 0.000000 2.469963 3.626953 2.822827 6.021091 2.534065 1.508694 3.912536 2.544240 3.774395 4.367436 0.000000 3.709994 2.929399 1.473821 7.017932 2.452968 2.987391 3.846120 4.321197 5.035063 4.938831 2.520109 0.000000 3.373422 2.426885 2.476553 6.979269 2.836311 2.523669 4.361700 3.734357 4.801458 5.129771 1.366688 1.509329 0.000000 4.395566 8.392317 5.635287 1.401021 4.162705 3.826633 3.754622 2.492881 1.426094 2.336764 5.011111 6.401278 6.095914 0.000000 3.476208 6.434323 5.056581 4.190864 3.864655 2.653403 4.446465 1.409460 2.405688 3.783376 3.081747 5.271083 4.356823 2.824939 0.000000 4.610779 8.807684 5.129504 1.415690 3.832498 4.285665 2.678886 3.641237 2.262017 1.393074 5.707002 6.258293 6.488471 2.298051 4.624929 0.000000 4.124708 5.244048 1.473032 6.600230 2.515405 3.849467 2.912156 5.050606 5.136852 4.362884 4.287017 2.434999 3.786319 6.464321 6.351543 5.455373 0.000000 5.051365 8.688145 6.549926 2.589206 5.105567 4.426494 4.987388 2.906132 2.463991 3.672717 5.329268 7.099385 6.518319 1.414529 2.494813 3.697225 7.545931 0.000000 4.642551 7.777690 6.272040 3.782168 4.947332 3.931966 5.227042 2.465307 2.774601 4.195904 4.499935 6.582380 5.743548 2.410415 1.430929 4.631010 7.462120 1.413716 0.000000 1.465721 6.193110 4.280405 5.767455 3.809740 2.519714 4.219589 3.013275 3.853520 4.405856 3.018619 4.803184 4.096743 4.865036 3.474919 5.540721 5.526645 5.183203 4.558021 0.000000 4.638448 1.263080 3.831405 8.286580 4.300445 3.867913 5.836018 4.909898 6.096204 6.553224 2.451725 2.568901 1.477449 7.304053 5.221615 7.893583 4.990692 7.537026 6.583836 5.066448 0.000000 3.387052 5.074722 2.152948 4.541530 1.124190 2.171598 2.170992 2.683500 2.839960 2.695566 2.824005 2.655141 3.007866 4.063815 3.840302 3.872651 2.967978 4.936001 4.806237 4.647341 4.337955 0.000000 3.871378 6.997224 2.810189 4.219475 2.196701 3.548722 1.104080 4.018067 3.397196 2.164127 4.721682 4.115830 4.930014 4.453196 5.399476 2.937549 2.623903 5.756417 6.112910 5.280868 6.370851 2.507053 0.000000 2.494648 6.911482 2.753243 4.312981 2.172434 2.851688 1.106404 3.487927 3.104028 2.169535 4.176049 4.167258 4.657565 4.293207 4.859557 3.209967 3.084221 5.489943 5.685803 3.805674 6.120113 3.080874 1.791705 0.000000 3.010649 3.897346 3.915649 6.410562 3.541248 2.251433 4.817569 2.799844 4.187062 5.044878 1.099466 3.510207 2.127388 5.239534 2.812563 6.313024 5.382515 5.270209 4.207797 3.041977 2.634665 3.749791 5.698216 5.042032 0.000000 4.321634 2.716149 2.118505 8.022536 3.399614 3.885215 4.652235 5.309087 6.043173 5.873036 3.303295 1.106136 2.140191 7.434186 6.235300 7.192695 2.671695 8.141176 7.586542 5.317892 2.734727 3.718619 4.843649 4.796292 4.189529 0.000000 4.597849 3.027528 2.167259 7.163876 2.868407 3.622017 4.219524 4.720810 5.327179 5.207882 3.163294 1.124250 2.141549 6.601436 5.615163 6.426577 2.728161 7.291042 6.830079 5.728654 2.902629 2.623372 4.293607 4.765059 4.087467 1.777066 0.000000 3.739664 5.913263 5.296386 5.285705 4.327627 2.951301 5.168006 2.188640 3.417222 4.723710 2.839715 5.247176 4.082488 3.919143 1.095456 5.668588 6.692737 3.463775 2.175465 3.495209 4.677352 4.325311 6.129555 5.517019 2.205226 6.124320 5.629356 0.000000 5.407149 9.556725 5.656205 2.179766 4.512430 5.183620 3.169477 4.688111 3.334604 2.256556 6.612114 6.874089 7.284576 3.319875 5.711395 1.088693 5.714918 4.682688 5.694173 6.402277 8.716526 4.563210 3.092508 3.601431 7.291623 7.746478 6.999714 6.748872 0.000000 4.905065 5.526213 2.180967 6.581654 2.859242 4.352833 3.205151 5.356255 5.314086 4.491584 4.775658 2.836432 4.223540 6.539344 6.629037 5.441169 1.120083 7.639317 7.642638 6.336897 5.361458 2.895379 2.638137 3.676809 5.866237 3.199954 2.667922 7.027031 5.624184 0.000000 4.729466 5.025797 2.103738 7.683062 3.439008 4.581684 3.955809 5.915518 6.140072 5.427050 4.756705 2.590472 4.015044 7.499792 7.158975 6.540218 1.104754 8.534218 8.351547 6.027115 4.995871 3.904267 3.697789 3.971027 5.815685 2.345198 2.933485 7.378165 6.782632 1.796619 0.000000 4.107736 6.229901 2.128393 6.323887 2.814939 4.127467 2.616937 5.224937 5.091898 4.103481 4.857914 3.386512 4.591735 6.361708 6.599992 5.066699 1.101470 7.552397 7.618959 5.516415 5.882609 3.447288 2.216696 2.527793 5.931595 3.617461 3.782716 7.056922 5.186914 1.802548 1.777817 0.000000 6.097715 10.271463 7.049341 1.017281 5.631415 5.700078 4.733927 4.558567 3.244274 3.263153 7.004838 8.011615 7.973302 2.159812 4.976177 2.164557 7.529929 2.980418 4.332298 6.668747 9.259827 5.493009 5.068576 5.231534 7.347404 9.021418 8.115122 6.066455 2.550899 7.456987 8.620777 7.213914 0.000000 6.101511 9.715513 7.615830 2.972883 6.158046 5.521542 5.941191 4.001338 3.472509 4.542534 6.402641 8.171941 7.588613 2.205830 3.483356 4.289680 8.564137 1.095485 2.185183 6.156624 8.567670 5.941817 6.643626 6.438820 6.289450 9.222531 8.320527 4.355549 5.152496 8.609579 9.573212 8.534839 2.991779 0.000000 5.508324 8.249472 7.202749 4.721025 5.936302 4.824684 6.305445 3.445491 3.870316 5.291095 5.165557 7.379055 6.397468 3.405950 2.180241 5.675604 8.446153 2.165705 1.095898 5.218537 7.052990 5.760380 7.195307 6.743889 4.672076 8.357215 7.608723 2.475710 6.721836 8.626975 9.297472 8.651729 5.139775 2.498523 0.000000 2.144150 6.804174 4.962408 5.244169 4.195981 2.791914 4.497020 2.677407 3.474331 4.302459 3.397416 5.476647 4.659857 4.226528 2.807098 5.283090 6.232030 4.331970 3.679752 1.108098 5.601200 4.868685 5.599118 4.228639 3.214953 6.126719 6.284258 2.917956 6.220705 6.928348 6.850146 6.212017 6.074508 5.239738 4.274836 0.000000 2.047405 6.964872 4.801180 6.219912 4.469561 3.411821 4.613487 3.933606 4.535724 4.873473 4.003977 5.478123 4.946308 5.483949 4.460031 5.906406 5.877687 5.888847 5.411105 1.101868 5.914936 5.422649 5.624855 3.954629 4.093890 5.863277 6.470475 4.544794 6.656230 6.781338 6.310450 5.696995 7.075473 6.802317 6.069751 1.803862 0.000000 2.143320 5.549627 4.480736 6.673628 4.242149 2.874813 4.959963 3.540080 4.625089 5.264095 2.782968 4.675308 3.739254 5.663077 3.782344 6.473104 5.813652 5.835139 4.986438 1.108707 4.433325 5.005440 5.980958 4.620614 2.568988 5.070519 5.629310 3.473595 7.363055 6.640949 6.168021 5.971490 7.589482 6.814901 5.505042 1.809633 1.798528 0.000000 4.857319 2.074729 4.661984 8.460491 4.893731 4.123342 6.397941 4.938186 6.250951 6.924534 2.614703 3.551520 2.195824 7.346355 4.952126 8.238772 5.937901 7.374905 6.268986 4.981945 1.120829 4.928679 7.056721 6.660187 2.307261 3.795585 3.908035 4.211030 9.143165 6.335935 6.015360 6.760805 9.405861 8.361437 6.583531 5.380246 5.882981 4.216103 0.000000 C17H18N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:17,20,19,15,18,7,11,16,12,21,13,10,8,14,5,9,6,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:39OO1NNCCCC3C3C3C3CC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s8;s7s9;s6;s3;s11s12;s4s9;s8;s4s10;s3;s14;s15s18;s1;s2s13;s5;s7;s7;s11;s12;s12;s15;s16;s17;s17;s17;s4;s18;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5338384 0.2355771 0.1937978 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= 13203 NPrTT= 67656 LenC2= 11987 LenP2D= 39099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.09D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 238 238 238 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -917.009085126117 -917.107065897989 -0.097980771872 -917.188585957837 -0.081520059849 -915.841950187300 1.346635770538 -917.141302926139 -1.299352738839 -917.296381711797 -0.155078785658 -917.305662439360 -0.009280727563 -917.307446808593 -0.001784369233 -917.307688551932 -0.000241743339 -917.307699622497 -0.000011070565 -917.307814032398 -0.000114409901 -917.307814389511 -0.000000357113 -917.307814556844 -0.000000167333 -917.307814783623 -0.000000226779 -917.307814854897 -0.000000071273 -917.307814862153 -0.000000007256 -917.307814862349 -0.000000000196 -917.307814862331 0.000000000018 -917.307814862378 -0.000000000047 -917.307814862 19 9.128270031715e+02 -5.520076300689e+03 1.998458916963e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063759. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 6.54D+02 1.13D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 2.28D+02 2.43D+00. 117 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 8.22D-01 5.56D-02. 117 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 5.09D-04 1.21D-03. 83 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 7.89D-08 2.10D-05. 10 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 8.48D-12 2.49D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 3.02D-15 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 564 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.172 -3.506 222.485 -1.801 2.644 129.504 518.705 -13.446 442.645 -13.925 10.550 232.611 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4254.400S 2017-10-20T08:12:42.000+02:00 -18.75856 -18.75761 -14.04725 -13.98981 -9.98070 -9.96844 -9.94164 -9.93521 -9.93518 -9.92729 -9.92529 -9.92469 -9.92422 -9.91327 -9.91261 -9.91042 -9.90742 -9.90488 -9.90137 -9.89934 -9.89770 -0.94707 -0.92225 -0.89895 -0.84682 -0.77787 -0.74667 -0.74094 -0.69933 -0.67871 -0.66497 -0.63791 -0.63136 -0.60865 -0.58881 -0.57450 -0.54729 -0.53965 -0.52670 -0.49372 -0.47752 -0.47127 -0.45021 -0.44286 -0.44122 -0.42214 -0.41833 -0.40762 -0.40209 -0.39110 -0.38876 -0.38515 -0.37782 -0.37230 -0.36953 -0.36081 -0.35652 -0.35220 -0.34291 -0.33634 -0.33131 -0.32436 -0.32261 -0.30905 -0.30311 -0.29749 -0.29004 -0.26112 -0.24434 -0.23737 -0.20878 -0.20473 -0.19872 -0.18220 -0.15838 -0.10108 -0.05226 -0.01846 0.00643 0.02262 0.04599 0.06429 0.07400 0.08969 0.09401 0.09828 0.10321 0.10663 0.11439 0.12165 0.12678 0.12927 0.13189 0.13906 0.14014 0.14617 0.15304 0.15581 0.16417 0.16830 0.17296 0.17867 0.18416 0.18748 0.18963 0.19884 0.20363 0.20844 0.21631 0.21979 0.22718 0.23030 0.23493 0.24000 0.24969 0.25403 0.26425 0.26935 0.27920 0.28357 0.28710 0.29717 0.29979 0.30566 0.31540 0.32056 0.32415 0.33121 0.33560 0.34393 0.34946 0.35990 0.36149 0.36403 0.36775 0.37355 0.38178 0.38989 0.39442 0.39804 0.40024 0.40447 0.41339 0.41476 0.43014 0.43187 0.45321 0.45921 0.46131 0.47871 0.48338 0.49206 0.50043 0.51343 0.51795 0.52712 0.53270 0.54255 0.54295 0.56182 0.57272 0.57803 0.58476 0.58838 0.60324 0.62407 0.63188 0.64634 0.66475 0.67730 0.68107 0.71632 0.73329 0.74171 0.76333 0.78686 0.79614 0.80598 0.81164 0.82472 0.84032 0.85518 0.86238 0.88678 0.89640 0.91176 0.91967 0.93284 0.94853 0.95078 0.96906 0.97765 0.98381 0.98974 1.03318 1.04087 1.04404 1.05368 1.07082 1.08925 1.10337 1.12000 1.12826 1.13223 1.14655 1.15270 1.16496 1.17041 1.18488 1.18667 1.21464 1.22991 1.26587 1.29410 1.31351 1.33783 1.35855 1.42401 1.47033 1.47243 1.48995 1.53537 1.66055 1.69140 1.81499 22.31984 22.43039 22.51764 22.53260 22.55503 22.57264 22.57693 22.59928 22.62996 22.64871 22.67519 22.69179 22.70311 22.73459 22.77541 22.77869 22.82398 31.49039 31.58191 41.53423 41.58405 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 O O N N 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 -0.263319 -0.208186 -0.110343 -0.405658 -0.148416 0.189619 -0.612305 0.413787 -0.182820 0.381045 -0.397837 -0.499446 0.359986 0.228702 -0.457415 -0.452840 -0.650295 -0.365446 -0.210079 -0.538573 -0.235441 0.224966 0.226095 0.266433 0.229894 0.257045 0.206948 0.223394 0.265912 0.189179 0.223921 0.253032 0.305571 0.229942 0.218872 0.230535 0.232129 0.210740 0.170669 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 O O N N C C C C C C C C C C C C C C C C C -0.263319 -0.208186 -0.110343 -0.100087 0.076550 0.189619 -0.119777 0.413787 -0.182820 0.381045 -0.167943 -0.035452 0.359986 0.228702 -0.234021 -0.186928 0.015837 -0.135504 0.008793 0.134830 -0.064771 0.00000 -2.35232497e+00 3.04040586e-01 -3.17050801e-03 2.72172316e+02 -3.50602964e+00 2.22485334e+02 -1.80117711e+00 2.64377501e+00 1.29503527e+02 -7.2999 -5.1447 -0.0001 0.0007 0.0007 7.7481 42.7693 59.0340 71.6672 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.7594 58.9955 71.6553 93.4236 110.9557 130.4627 148.3937 179.2281 199.4062 205.3525 222.4364 231.4455 252.1260 263.6658 294.4802 298.3902 313.5120 339.7860 350.7197 407.7007 421.4388 446.7626 468.6562 485.5567 497.7717 504.7405 542.6713 568.9176 578.7325 595.2073 622.6099 631.5962 673.3781 709.6446 737.2964 751.6006 772.4277 786.2764 792.9145 829.1699 836.8174 879.2705 887.0074 902.1188 927.7597 951.8454 958.4916 986.8965 1000.1315 1002.1265 1025.5026 1042.4760 1055.8341 1074.0074 1086.2164 1103.8404 1111.6110 1112.5932 1148.3903 1153.5273 1167.6100 1185.9149 1199.5636 1213.8265 1216.4264 1238.4406 1245.7482 1251.7287 1281.7630 1292.3131 1320.7660 1333.1050 1347.5524 1360.5605 1374.1644 1407.0761 1409.7167 1416.6703 1428.9134 1435.7301 1448.0608 1455.2961 1460.9610 1462.0664 1478.9579 1479.7903 1484.5969 1498.0949 1566.1748 1594.0301 1610.4819 1625.3143 1651.7645 2808.4743 2819.1336 2853.8065 2861.2840 2945.1232 2997.5101 3020.9774 3027.6179 3032.3992 3060.3551 3094.1865 3094.5199 3098.1974 3124.8078 3138.3425 3157.6723 3219.6885 3613.6024 5.6844 3.6171 2.7816 3.7142 2.8571 2.9397 4.8231 2.6147 3.0030 2.4906 1.8801 2.6006 2.8807 2.3023 4.5563 3.5844 3.4204 2.8489 3.3631 2.8514 4.5301 3.1371 3.9436 4.0478 1.9196 1.6897 3.2933 4.6836 3.8792 3.9060 3.4217 5.0573 6.0731 4.5871 4.0703 1.6339 2.3737 4.1079 1.6721 2.7772 4.1027 1.9867 1.5349 3.1608 3.4166 1.3588 1.6028 2.1735 7.7563 3.1679 2.7039 2.3033 2.1824 2.8261 2.3291 2.6045 1.2691 1.3245 1.8600 1.7094 1.5525 1.3027 2.2570 1.4462 1.6166 1.7458 2.3891 2.4692 1.8787 1.8862 1.4747 1.4592 2.1838 1.3228 1.3929 2.3076 2.2245 3.3547 1.1387 1.1687 1.2240 1.4492 1.0892 2.0423 1.0580 1.0527 1.0659 3.1358 6.8581 7.9585 7.8233 7.5086 7.4237 1.0719 1.0791 1.0585 1.0851 1.0326 1.0597 1.0843 1.1028 1.0730 1.1012 1.0930 1.0955 1.0976 1.0856 1.0914 1.0983 1.0983 1.0809 0.0061 0.0074 0.0084 0.0191 0.0207 0.0295 0.0626 0.0495 0.0704 0.0619 0.0548 0.0821 0.1079 0.0943 0.2328 0.1880 0.1981 0.1938 0.2437 0.2793 0.4741 0.3689 0.5103 0.5623 0.2802 0.2536 0.5714 0.8932 0.7655 0.8153 0.7815 1.1886 1.6225 1.3611 1.3037 0.5438 0.8344 1.4963 0.6194 1.1250 1.6927 0.9050 0.7115 1.5156 1.7327 0.7253 0.8676 1.2472 4.5711 1.8744 1.6754 1.4748 1.4334 1.9207 1.6191 1.8698 0.9239 0.9660 1.4453 1.3401 1.2471 1.0794 1.9135 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