Gaussian 09 GINC-KIMIK2080 CBGUSER 000258081 EM64L-G09RevD.01 22-Feb-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 270.17549999999983 0 1 AuxInfo=1/0/N:17,18,21,10,11,20,15,16,12,13,6,8,14,9,7,19,5,4,1,2,3/E:(1,2)(4,5)(7,8)(9,10)(19,20)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,16.3,18.1/rA:46OOOO1NCCCC3CCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s6;s5s6;s5;s1;s2;s9;s9;;s12s14;s13s14;s10;s11;s3s4s14;s3;s20;s6;s6;s7;s8;s8;s5;s10;s10;s11;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30813.inp" -scrdir="/scratch/" chk=000258081.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 000258081 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 16 16 16 16 14 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 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 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 R44 R45 R46 1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 18 20 20 20 21 21 21 7 10 7 11 19 20 19 8 9 27 7 8 22 23 24 25 26 12 13 17 28 29 18 30 31 15 32 16 33 15 16 19 34 35 36 37 38 39 40 41 21 42 43 44 45 46 1.4274 1.4432 1.4373 1.4435 1.3853 1.4602 1.2138 1.4848 1.3845 1.0297 1.5324 1.5306 1.11 1.1144 1.1029 1.1146 1.1166 1.426 1.4208 1.5191 1.1079 1.1082 1.5181 1.108 1.1083 1.384 1.0858 1.3863 1.0843 1.4093 1.4087 1.4655 1.0947 1.0952 1.0968 1.099 1.095 1.0972 1.0954 1.0999 1.5155 1.1049 1.1047 1.0952 1.1009 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 A80 A81 7 7 19 8 8 9 7 7 7 8 8 22 1 1 1 2 2 6 5 5 5 6 6 25 5 5 12 1 1 1 17 17 28 2 2 2 18 18 30 9 9 15 9 9 16 15 15 16 12 12 14 13 13 14 10 10 10 36 36 37 11 11 11 39 39 40 3 3 4 3 3 3 21 21 42 20 20 20 44 44 45 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 10 11 20 9 27 27 8 22 23 22 23 23 2 6 24 6 24 24 6 25 26 25 26 26 12 13 13 17 28 29 28 29 29 18 30 31 30 31 31 15 32 32 16 33 33 16 19 19 14 34 34 14 35 35 36 37 38 37 38 38 39 40 41 40 41 41 4 14 14 21 42 43 42 43 43 44 45 46 45 46 46 117.7427 117.8326 117.6017 122.6166 115.1312 119.3597 112.5109 109.1431 108.5781 110.5338 110.9078 104.862 108.1079 104.0071 112.0743 104.4183 111.4309 116.1289 110.1787 110.7995 108.6977 110.5856 109.6462 106.8533 118.1148 122.3299 119.5236 111.7065 109.1468 100.7837 112.597 112.2382 109.7262 111.954 100.9878 108.8676 112.3095 112.5472 109.5417 119.7962 120.0579 120.1361 119.636 120.6669 119.6905 119.4911 121.9601 118.5482 120.6812 120.3678 118.9507 120.8683 120.2527 118.879 111.2674 110.8214 112.6445 107.2321 107.3265 107.2886 111.2598 112.6499 111.5254 107.222 106.9658 106.9055 120.6303 110.8351 128.5302 109.8109 108.6725 100.9397 112.4929 113.2572 110.9789 111.6009 110.8619 111.4926 107.5961 108.044 107.0394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 7 11 11 11 7 7 7 20 20 19 19 19 9 9 9 27 27 27 8 8 27 27 8 8 8 22 22 22 23 23 23 7 7 7 22 22 22 23 23 23 5 5 13 13 5 5 12 12 1 1 1 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 9 9 32 32 9 9 33 33 16 16 19 19 15 15 19 19 15 15 16 16 3 3 3 42 42 42 43 43 43 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 7 7 7 10 10 10 7 7 7 11 11 11 19 19 20 20 20 8 8 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 21 2 6 24 17 28 29 1 6 24 18 30 31 4 14 21 42 43 6 25 26 6 25 26 12 13 12 13 1 2 24 1 2 24 1 2 24 5 25 26 5 25 26 5 25 26 15 32 15 32 16 33 16 33 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 14 34 14 34 14 35 14 35 12 34 12 34 13 35 13 35 3 4 3 4 44 45 46 44 45 46 44 45 46 84.8386 -164.5777 -38.3528 70.6885 -54.4814 -169.9389 -87.6077 162.0879 35.9731 -70.0454 170.2719 55.0299 -2.383 178.3145 -78.6904 44.743 161.5016 -163.474 -40.7691 76.3584 -2.8875 119.8174 -123.0552 170.2881 -11.7719 10.4862 -171.5738 165.2944 -81.4469 41.6677 42.2167 155.4754 -81.41 -71.5557 41.703 164.8177 63.1207 -59.7097 -177.2856 -174.5836 62.586 -54.9899 -58.7164 178.4532 60.8773 177.7955 -1.0696 -0.2041 -179.0692 -177.852 1.2132 0.0599 179.1251 164.097 44.8797 -75.3291 -72.6691 168.1135 47.9048 51.743 -67.4744 172.3169 -166.9358 72.6266 -47.5922 -54.135 -174.5726 65.2085 70.0479 -50.3897 -170.6086 0.5368 -179.6669 179.401 -0.8027 -0.2488 179.8317 -179.3232 0.7573 -0.7205 179.4803 179.5529 -0.2463 0.5747 -179.5047 -179.6894 0.2312 -1.5275 179.2397 178.7434 -0.4893 -171.4122 68.6642 -50.4851 67.4245 -52.4992 -171.6484 -59.4263 -179.35 61.5007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 276 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 12535 LenP2D= 38731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.38D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00322 0.00417 0.00481 0.00515 0.00556 0.00620 0.00669 0.00885 0.01129 0.01282 0.01482 0.01670 0.01734 0.01810 0.01890 0.01897 0.01958 0.01994 0.02012 0.02087 0.02111 0.02158 0.02168 0.03757 0.04386 0.04808 0.04857 0.04889 0.05080 0.05460 0.05513 0.05568 0.05612 0.05664 0.05705 0.05736 0.05767 0.05815 0.05865 0.05989 0.06225 0.07647 0.08672 0.09183 0.10096 0.11609 0.11823 0.11965 0.12521 0.13285 0.13552 0.13791 0.14025 0.15477 0.15653 0.15913 0.15987 0.15991 0.16000 0.16000 0.16002 0.16005 0.16011 0.16016 0.16034 0.16090 0.16147 0.19222 0.20673 0.21784 0.21920 0.22003 0.22187 0.22341 0.22654 0.22918 0.24045 0.24675 0.24930 0.25022 0.25227 0.25957 0.26648 0.27911 0.28691 0.29948 0.30561 0.30712 0.30851 0.31913 0.32137 0.32185 0.32514 0.32768 0.32801 0.32845 0.32968 0.33153 0.33177 0.33292 0.33579 0.33676 0.33795 0.33993 0.34010 0.34020 0.34202 0.34214 0.34223 0.34255 0.34279 0.34692 0.35264 0.35479 0.36119 0.37098 0.38605 0.39506 0.39557 0.40511 0.40698 0.42839 0.43256 0.43395 0.43733 0.46081 0.46264 0.48165 0.48531 0.50722 0.89990 RFO step: Lambda=-2.65573111D-08. 1 2 0.00097033 0.00000048 0.00000034 0.00000012 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 R44 R45 R46 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 A77 A78 A79 A80 A81 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 2.75978 2.79417 2.76372 2.80029 2.66595 2.81426 2.38388 2.76709 2.61403 1.94073 2.90219 2.91684 2.08688 2.08877 2.10955 2.10722 2.09601 2.71001 2.70708 2.90242 2.10076 2.08522 2.90474 2.08400 2.09024 2.64455 2.07327 2.65058 2.06779 2.69275 2.68517 2.78998 2.06683 2.07037 2.09069 2.08597 2.08891 2.08995 2.08848 2.08629 2.89609 2.08722 2.08352 2.09071 2.08390 2.08625 2.01880 2.01819 2.02356 2.16646 2.00573 2.09528 2.00459 1.87850 1.87913 1.89480 1.92681 1.87545 1.90501 1.92258 1.90834 1.85551 1.92090 1.95060 1.94516 1.93805 1.91748 1.91575 1.88773 1.85695 2.08877 2.13154 2.06287 1.96689 1.92068 1.81771 1.93099 1.93144 1.89188 1.97583 1.81025 1.89299 1.93240 1.95420 1.89112 2.11013 2.07771 2.09531 2.10057 2.09824 2.08437 2.06877 2.14346 2.07096 2.10735 2.10034 2.07550 2.11668 2.10389 2.06261 1.92398 1.92592 1.94878 1.89005 1.88161 1.89186 1.91411 1.95918 1.93547 1.87539 1.88811 1.88926 2.13120 1.95699 2.19498 1.93613 1.89743 1.81157 1.93711 1.95345 1.92377 1.91815 1.92931 1.93477 1.88978 1.89005 1.90074 2.16756 -2.08456 0.06545 1.37769 -0.78662 -2.81126 -1.05131 -3.12468 1.04308 -1.28916 2.89860 0.89083 -0.02602 3.12161 -1.49297 0.64172 2.68939 3.03152 -1.10993 0.93947 -0.30026 1.84147 -2.39232 3.09623 -0.04882 0.15403 -2.99102 2.99379 -1.22761 0.86867 0.88156 2.94335 -1.24355 -1.13544 0.92635 3.02263 1.09486 -1.05961 -3.07878 -3.08505 1.04367 -0.97551 -1.03346 3.09526 1.07609 3.13487 0.00232 -0.00340 -3.13595 -3.13391 0.01258 0.00428 -3.13242 3.04964 0.96276 -1.14252 -1.07495 3.12136 1.01608 1.02229 -1.06460 3.11331 -3.04036 1.15950 -0.95617 -1.01613 -3.09946 1.06805 1.09632 -0.98700 -3.10268 0.00137 -3.13921 3.13383 -0.00675 -0.00318 -3.14098 3.13356 -0.00424 -0.00013 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0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00005 0.00020 -0.00004 0.00006 0.00006 -0.00003 -0.00008 -0.00002 0.00000 0.00005 0.00002 0.00004 0.00020 -0.00009 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 -0.00005 0.00001 -0.00004 0.00006 0.00003 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00006 -0.00005 -0.00003 0.00009 0.00011 -0.00014 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00004 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00009 0.00004 0.00002 0.00000 0.00004 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00006 -0.00001 0.00000 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00082 -0.00080 -0.00090 -0.00032 -0.00035 -0.00029 -0.00070 -0.00067 -0.00061 0.00120 0.00112 0.00105 -0.00021 0.00000 -0.00042 -0.00044 -0.00044 -0.00013 -0.00022 -0.00021 0.00040 0.00031 0.00032 0.00022 0.00033 -0.00034 -0.00023 -0.00056 -0.00040 -0.00047 -0.00056 -0.00040 -0.00046 -0.00060 -0.00044 -0.00050 0.00039 0.00049 0.00043 0.00035 0.00045 0.00039 0.00044 0.00054 0.00049 0.00011 0.00010 0.00001 0.00000 -0.00006 0.00001 0.00004 0.00011 -0.00018 -0.00017 -0.00017 -0.00015 -0.00014 -0.00014 -0.00021 -0.00020 -0.00021 0.00038 0.00042 0.00041 0.00038 0.00041 0.00040 0.00041 0.00044 0.00043 -0.00004 -0.00006 -0.00003 -0.00005 -0.00005 -0.00006 -0.00012 -0.00013 0.00002 0.00004 0.00006 0.00008 0.00002 0.00003 -0.00002 -0.00001 -0.00074 -0.00052 -0.00071 -0.00049 -0.00012 -0.00011 -0.00011 -0.00012 -0.00012 -0.00011 -0.00007 -0.00006 -0.00006 2.75988 2.79419 2.76362 2.80026 2.66601 2.81421 2.38388 2.76711 2.61402 1.94070 2.90223 2.91683 2.08685 2.08878 2.10957 2.10720 2.09600 2.71003 2.70708 2.90244 2.10075 2.08523 2.90478 2.08399 2.09023 2.64455 2.07328 2.65059 2.06780 2.69275 2.68517 2.78998 2.06683 2.07037 2.09068 2.08597 2.08891 2.08994 2.08850 2.08630 2.89610 2.08722 2.08352 2.09071 2.08390 2.08625 2.01885 2.01839 2.02353 2.16653 2.00578 2.09525 2.00450 1.87848 1.87913 1.89485 1.92683 1.87549 1.90521 1.92249 1.90832 1.85547 1.92087 1.95058 1.94515 1.93800 1.91748 1.91571 1.88779 1.85698 2.08877 2.13156 2.06285 1.96691 1.92069 1.81772 1.93099 1.93145 1.89182 1.97578 1.81021 1.89308 1.93250 1.95405 1.89116 2.11014 2.07771 2.09530 2.10058 2.09825 2.08435 2.06877 2.14347 2.07095 2.10734 2.10033 2.07551 2.11668 2.10387 2.06263 1.92397 1.92588 1.94878 1.89007 1.88161 1.89188 1.91410 1.95909 1.93551 1.87541 1.88811 1.88929 2.13121 1.95696 2.19499 1.93610 1.89745 1.81163 1.93710 1.95345 1.92373 1.91814 1.92932 1.93478 1.88977 1.89005 1.90073 2.16675 -2.08536 0.06455 1.37736 -0.78697 -2.81155 -1.05200 -3.12535 1.04247 -1.28796 2.89973 0.89189 -0.02623 3.12161 -1.49339 0.64128 2.68895 3.03139 -1.11015 0.93927 -0.29987 1.84177 -2.39200 3.09645 -0.04849 0.15369 -2.99125 2.99322 -1.22801 0.86821 0.88100 2.94295 -1.24402 -1.13604 0.92592 3.02213 1.09525 -1.05912 -3.07835 -3.08470 1.04412 -0.97511 -1.03302 3.09580 1.07657 3.13498 0.00242 -0.00339 -3.13595 -3.13397 0.01259 0.00432 -3.13231 3.04946 0.96259 -1.14269 -1.07510 3.12122 1.01594 1.02207 -1.06480 3.11311 -3.03998 1.15992 -0.95577 -1.01576 -3.09905 1.06846 1.09673 -0.98656 -3.10224 0.00133 -3.13927 3.13380 -0.00680 -0.00323 -3.14103 3.13344 -0.00437 -0.00011 3.14051 3.14024 -0.00233 0.00106 3.13896 -3.13934 -0.00145 -0.00366 -3.13873 3.13669 0.00162 -3.05467 1.14355 -0.96591 1.11709 -0.96788 -3.07734 -1.04025 -3.12522 1.04851 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.004702 0.000970 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.413566e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 18 20 20 20 21 21 21 7 10 7 11 19 20 19 8 9 27 7 8 22 23 24 25 26 12 13 17 28 29 18 30 31 15 32 16 33 15 16 19 34 35 36 37 38 39 40 41 21 42 43 44 45 46 1.4604 1.4786 1.4625 1.4819 1.4108 1.4892 1.2615 1.4643 1.3833 1.027 1.5358 1.5435 1.1043 1.1053 1.1163 1.1151 1.1092 1.4341 1.4325 1.5359 1.1117 1.1035 1.5371 1.1028 1.1061 1.3994 1.0971 1.4026 1.0942 1.4249 1.4209 1.4764 1.0937 1.0956 1.1063 1.1038 1.1054 1.106 1.1052 1.104 1.5325 1.1045 1.1026 1.1064 1.1028 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 A79 A80 A81 7 7 19 8 8 9 7 7 7 8 8 22 1 1 1 2 2 6 5 5 5 6 6 25 5 5 12 1 1 1 17 17 28 2 2 2 18 18 30 9 9 15 9 9 16 15 15 16 12 12 14 13 13 14 10 10 10 36 36 37 11 11 11 39 39 40 3 3 4 3 3 3 21 21 42 20 20 20 44 44 45 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 10 11 20 9 27 27 8 22 23 22 23 23 2 6 24 6 24 24 6 25 26 25 26 26 12 13 13 17 28 29 28 29 29 18 30 31 30 31 31 15 32 32 16 33 33 16 19 19 14 34 34 14 35 35 36 37 38 37 38 38 39 40 41 40 41 41 4 14 14 21 42 43 42 43 43 44 45 46 45 46 46 115.6685 115.6338 115.9417 124.1292 114.9197 120.0509 114.8545 107.63 107.6665 108.564 110.3983 107.4555 109.1489 110.1558 109.3398 106.3131 110.0593 111.7611 111.4497 111.0418 109.8634 109.7643 108.1589 106.3953 119.6777 122.1283 118.1936 112.6946 110.0466 104.1474 110.6376 110.6632 108.3965 113.2068 103.7194 108.4602 110.7181 111.9671 108.3531 120.9015 119.0443 120.0522 120.3536 120.2201 119.4257 118.5319 122.811 118.6571 120.7421 120.3406 118.9173 121.2769 120.5439 118.1788 110.2361 110.3472 111.6567 108.292 107.8081 108.3954 109.6703 112.2528 110.8943 107.452 108.1805 108.2463 122.1088 112.1273 125.7629 110.932 108.7147 103.7954 110.9885 111.9246 110.2237 109.9017 110.5411 110.8543 108.2766 108.2918 108.9045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 7 11 11 11 7 7 7 20 20 19 19 19 9 9 9 27 27 27 8 8 27 27 8 8 8 22 22 22 23 23 23 7 7 7 22 22 22 23 23 23 5 5 13 13 5 5 12 12 1 1 1 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 9 9 32 32 9 9 33 33 16 16 19 19 15 15 19 19 15 15 16 16 3 3 3 42 42 42 43 43 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 7 7 7 10 10 10 7 7 7 11 11 11 19 19 20 20 20 8 8 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 2 6 24 17 28 29 1 6 24 18 30 31 4 14 21 42 43 6 25 26 6 25 26 12 13 12 13 1 2 24 1 2 24 1 2 24 5 25 26 5 25 26 5 25 26 15 32 15 32 16 33 16 33 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 14 34 14 34 14 35 14 35 12 34 12 34 13 35 13 35 3 4 3 4 44 45 46 44 45 46 44 45 124.1922 -119.4363 3.7502 78.9356 -45.0698 -161.0734 -60.2354 -179.0307 59.7644 -73.8634 166.0778 51.041 -1.4909 178.8551 -85.5406 36.7678 154.0907 173.6934 -63.5943 53.8277 -17.2039 105.5084 -137.0696 177.4008 -2.797 8.8252 -171.3727 171.5313 -70.3366 49.7713 50.5097 168.6417 -71.2504 -65.0558 53.0762 173.1841 62.7306 -60.7112 -176.4013 -176.7604 59.7977 -55.8924 -59.2129 177.3453 61.6552 179.615 0.133 -0.1949 -179.6769 -179.5598 0.7207 0.2452 -179.4743 174.7314 55.1619 -65.4614 -61.5899 178.8405 58.2173 58.5726 -60.9969 178.3798 -174.1997 66.4344 -54.7846 -58.2201 -177.586 61.195 62.8147 -56.5512 -177.7702 0.0785 -179.8635 179.5552 -0.3868 -0.182 -179.9647 179.5397 -0.243 -0.0076 179.9353 179.9191 -0.1381 0.0598 179.8475 -179.8699 -0.0822 -0.1672 -179.806 179.7594 0.1205 -175.0126 65.5271 -55.3359 64.0113 -55.449 -176.312 -59.5981 -179.0584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 270.17549999999983 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0.55320 0.92036 0.86077 0.83615 0.02262 0.18397 0.21059 1.17438 0.81393 0.75259 0.57084 0.93344 0.85888 0.82299 0.12059 0.17278 0.15560 1.17421 0.81437 0.72910 0.66218 0.92275 0.87516 0.93470 0.21838 0.11800 0.23327 1.17419 0.81434 0.72665 0.67875 0.89605 0.91641 0.92390 0.14831 0.19190 0.21637 1.17451 0.81380 0.80386 0.19536 0.93468 0.78354 0.77736 0.08050 0.12729 0.13230 1.17441 0.81420 0.75193 0.58584 0.71429 0.96760 0.90579 0.05270 0.15189 0.13663 1.17420 0.81438 0.72836 0.66688 0.90941 0.91758 0.90643 0.18836 0.19959 0.18466 0.50648 0.26193 0.50380 0.24700 0.52121 0.28222 0.51221 0.28285 0.51212 0.25806 0.48225 0.17950 0.52136 0.29946 0.51452 0.25992 0.51514 0.26244 0.52084 0.29171 0.52001 0.24874 0.52164 0.23016 0.51235 0.21867 0.51246 0.22665 0.51063 0.26127 0.50906 0.25250 0.51579 0.27319 0.51008 0.26171 0.51523 0.27312 0.51030 0.22839 0.51125 0.26510 0.51650 0.27212 0.51220 0.27139 0.50862 0.23234 0.51106 0.26288 -5.0889 -0.8037 -2.3565 5.6654 -127.1842 -122.3166 -120.1747 15.3873 3.6733 -5.2157 -3.9590 0.9086 3.0504 15.3873 3.6733 -5.2157 14.9878 -57.8041 36.1655 11.0888 -11.3681 -86.4543 21.1200 -19.9204 6.1765 -11.2726 -11947.0806 -1239.5730 -1248.3812 -542.6871 388.4594 -1148.4637 168.1996 342.4255 157.8602 -2157.7394 -2168.8224 -410.4872 20.2598 124.5328 -388.6070 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:17,18,21,10,11,20,15,16,12,13,6,8,14,9,7,19,5,4,1,2,3/E:(1,2)(4,5)(7,8)(9,10)(19,20)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,16.3,18.1/rA:46OOOO1NCCCC3CCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s6;s5s6;s5;s1;s2;s9;s9;;s12s14;s13s14;s10;s11;s3s4s14;s3;s20;s6;s6;s7;s8;s8;s5;s10;s10;s11;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.381789 0.000000 10.750434 8.654616 0.000000 10.900739 9.127075 2.339551 0.000000 4.448218 2.811180 6.416021 6.520602 0.000000 2.457047 2.399849 8.878687 8.766455 2.485879 0.000000 1.460414 1.462495 9.342651 9.469658 3.079267 1.535775 0.000000 3.855334 3.056875 7.541521 7.270460 1.464283 1.543524 2.594954 0.000000 5.812643 4.037111 5.071720 5.157605 1.383288 3.809487 4.412380 2.516048 0.000000 1.478610 3.523333 11.738803 11.789453 5.540828 3.558161 2.487936 4.809672 6.847510 0.000000 2.920296 1.481852 9.303865 9.999121 4.067099 3.784339 2.491971 4.431355 5.119719 3.662237 0.000000 6.618400 4.507557 4.181487 4.892256 2.436073 4.902245 5.255770 3.812542 1.434078 7.699541 5.319512 0.000000 6.694290 5.222588 4.856351 4.305841 2.464408 4.478892 5.300437 2.967273 1.432526 7.609675 6.357588 2.459650 0.000000 8.657198 6.759258 2.395630 2.438868 4.247348 6.636394 7.234451 5.227419 2.864328 9.626952 7.624207 2.455110 2.460867 0.000000 7.995431 5.890465 2.782058 3.721399 3.718187 6.202091 6.610231 4.979769 2.465025 9.037015 6.627156 1.399437 2.830256 1.424942 0.000000 8.059010 6.451346 3.708550 2.903678 3.734962 5.875152 6.646153 4.369335 2.459722 8.962304 7.482137 2.819370 1.402628 1.420929 2.446165 0.000000 2.509511 4.556406 12.161251 11.915106 5.953923 3.774861 3.214813 4.899650 7.204682 1.535897 4.980776 8.261962 7.704345 9.922881 9.539941 9.065350 0.000000 3.820828 2.520667 9.094006 9.756762 4.439028 4.506519 3.177863 4.821044 5.265117 4.129107 1.537123 5.418031 6.375228 7.501876 6.583058 7.387188 5.292315 0.000000 10.127993 8.209112 1.410759 1.261495 5.723231 8.097367 8.699568 6.664453 4.340013 11.074093 9.013828 3.823191 3.792763 1.476394 2.547575 2.492167 11.342103 8.811711 0.000000 12.234734 10.138962 1.489240 2.746303 7.889764 10.341323 10.821774 8.977291 6.533902 13.206866 10.757806 5.670098 6.202879 3.765896 4.270756 4.946580 13.603218 10.498082 2.458909 0.000000 12.923422 10.865785 2.489437 3.320474 8.522063 10.921523 11.547802 9.582653 7.185506 13.992819 11.590852 6.364748 6.815966 4.484589 5.012576 5.565299 14.366616 11.499538 3.227864 1.532544 0.000000 2.604873 3.343292 9.696714 9.371190 3.421978 1.104332 2.146041 2.165031 4.648878 3.402876 4.604741 5.856486 5.072079 7.383585 7.097627 6.469603 3.186547 5.253119 8.813431 11.134237 11.693968 0.000000 2.721921 2.551621 9.001842 9.024417 2.749149 1.105330 2.147249 2.189412 4.046813 4.059055 3.963809 4.989567 4.837569 6.842288 6.306813 6.187932 4.428772 4.979605 8.298796 10.465461 10.923248 1.781462 0.000000 2.111587 2.122505 9.331299 9.360092 3.360594 2.208164 1.116325 2.812929 4.538794 2.487539 2.766960 5.418222 5.285227 7.220960 6.691826 6.585809 3.027019 2.873937 8.646330 10.783987 11.626219 2.588097 3.094212 0.000000 4.142617 3.528159 7.668633 7.224585 2.135435 2.188592 2.863081 1.115095 2.882355 4.789380 4.711998 4.201666 3.036211 5.338308 5.246082 4.373298 4.702923 4.769518 6.716242 9.066539 9.796071 2.500933 3.108634 2.631638 0.000000 4.611995 4.027329 7.570165 7.066488 2.116141 2.163289 3.522635 1.109162 2.799893 5.582726 5.456536 4.165642 2.857686 5.214981 5.177762 4.202637 5.477843 5.923268 6.585076 8.954979 9.417614 2.447530 2.514045 3.816450 1.780981 0.000000 3.996689 1.996147 6.805597 7.207399 1.026990 2.536475 2.694257 2.113310 2.095472 5.162125 3.172529 2.636920 3.386276 4.832093 4.028964 4.551003 5.829363 3.706667 6.294683 8.294672 8.956434 3.612153 2.648389 3.117102 2.783323 2.923853 0.000000 2.132839 3.489585 11.479361 11.602141 5.567859 3.978807 2.663270 4.994738 6.783249 1.111675 3.310922 7.540294 7.570581 9.452237 8.834238 8.861253 2.190520 3.395143 10.866303 12.928172 13.815595 3.996415 4.611269 2.286064 4.817290 5.899543 5.143639 0.000000 2.049746 4.162408 12.635352 12.778547 6.423824 4.400604 3.348247 5.759275 7.759562 1.103451 4.090974 8.537874 8.593197 10.566194 9.901510 9.950465 2.184646 4.701849 12.023412 14.112362 14.873535 4.243402 4.701362 3.511761 5.835820 6.495824 5.952486 1.796575 0.000000 3.778245 2.046270 9.056710 9.986414 4.330678 4.432658 3.357748 4.973644 5.243986 4.657736 1.102806 5.172753 6.594222 7.573647 6.432673 7.616997 6.005959 2.185936 8.917828 10.489083 11.273029 5.356335 4.394865 3.770719 5.395962 5.936135 3.330139 4.373012 4.970124 0.000000 2.508163 2.111251 10.387993 11.030859 4.898455 4.078610 2.678606 5.025488 6.060099 3.062707 1.106108 6.355893 7.252695 8.658928 7.688609 8.441970 4.532005 2.204143 10.067910 11.847778 12.656423 4.717047 4.204346 3.020765 5.303980 6.005883 4.048186 2.800566 3.241948 1.791043 0.000000 6.310965 4.037706 4.823559 5.855508 2.662694 4.919582 5.044793 4.126259 2.188139 7.440230 4.670500 1.097125 3.453141 3.448972 2.167922 3.916470 8.191270 4.884393 4.712448 6.283348 6.967435 5.966495 4.890863 5.308926 4.621414 4.634915 2.424093 7.259882 8.184508 4.345386 5.715432 0.000000 6.472672 5.370495 5.825071 4.953669 2.728335 4.166808 5.147178 2.644380 2.197132 7.293156 6.596600 3.458538 1.094227 3.445172 3.924394 2.161659 7.181172 6.634308 4.653541 7.105179 7.674270 4.540405 4.638385 5.081773 2.547247 2.307385 3.743738 7.331367 8.306127 6.982672 7.386587 4.367497 0.000000 8.704724 6.480278 2.417730 4.028740 4.601804 7.069430 7.358578 5.944612 3.457703 9.763307 7.051605 2.168173 3.923921 2.175751 1.093722 3.434427 10.377767 6.986900 2.768376 3.822865 4.589435 8.018825 7.107095 7.463685 6.240579 6.193271 4.738516 9.514385 10.577882 6.709913 8.130829 2.501360 5.018008 0.000000 8.817411 7.373179 4.051466 2.563382 4.633744 6.566491 7.424637 5.033218 3.457077 9.649947 8.437684 3.914765 2.174764 2.165559 3.431702 1.095594 9.604994 8.294276 2.666797 5.052824 5.594726 7.026191 6.929777 7.303221 4.916519 4.718465 5.519335 9.567196 10.668349 8.636237 9.368167 5.011872 2.497017 4.328284 0.000000 3.457437 5.480660 13.043400 12.763901 6.950033 4.856096 4.201664 5.904860 8.162664 2.181393 5.709469 9.206396 8.620809 10.822194 10.460886 9.953814 1.106346 5.849259 12.218423 14.470458 15.288807 4.256124 5.532916 3.860780 5.592443 6.491025 6.818746 2.543646 2.520420 6.758893 5.177211 9.134776 8.074363 11.290112 10.456655 0.000000 2.742263 4.947423 12.530609 12.225823 6.207926 3.818550 3.599335 5.062987 7.490801 2.180932 5.545243 8.600471 7.953717 10.246906 9.892104 9.339739 1.103847 6.083365 11.676467 13.977165 14.639918 3.049877 4.280603 3.694372 5.029624 5.459107 6.129703 3.106385 2.536307 6.488817 5.061285 8.546456 7.372699 10.755470 9.853002 1.791388 0.000000 2.841486 4.441719 11.408277 11.031652 5.367610 3.376235 3.020689 4.223084 6.522316 2.198638 5.033555 7.659086 6.881151 9.138691 8.870333 8.212924 1.105402 5.170150 10.524501 12.823845 13.609106 2.745353 4.232045 2.600504 3.846139 4.782251 5.397778 2.543068 3.112235 6.081343 4.820521 7.713807 6.296968 9.757965 8.689306 1.787162 1.791790 0.000000 4.595566 3.460967 9.718894 10.538948 5.478770 5.559522 4.174809 5.922526 6.233471 4.745942 2.174932 6.226713 7.370236 8.307802 7.317410 8.307714 6.002315 1.105952 9.555717 11.079657 12.125261 6.284671 5.970846 3.886723 5.866061 7.022293 4.697313 3.924121 5.137265 2.510955 2.560812 5.597108 7.683941 7.596226 9.229551 6.431986 6.828967 5.994006 0.000000 3.565363 2.869962 9.565584 9.991838 4.646259 4.364270 2.989942 4.718644 5.530027 3.539496 2.206991 5.916487 6.466629 7.829322 7.073726 7.538135 4.536452 1.105176 9.147455 10.965164 11.998524 4.919594 5.030654 2.355047 4.462304 5.818864 4.090853 2.653953 4.225392 3.117887 2.560462 5.552410 6.560511 7.592814 8.352467 4.988716 5.437901 4.354899 1.782604 0.000000 4.501286 2.760944 8.055935 8.767444 3.956911 4.616670 3.545432 4.575604 4.541221 4.951843 2.189078 4.557138 5.638163 6.547260 5.627119 6.528842 5.966783 1.104018 7.808770 9.440843 10.482775 5.458194 5.112635 3.201602 4.487609 5.657741 3.300264 4.261923 5.638549 2.547474 3.118951 4.072349 6.018297 6.002490 7.449880 6.583658 6.737003 5.668682 1.789947 1.790063 0.000000 12.554265 10.543713 2.119744 2.414003 8.212426 10.617361 11.114180 9.186654 6.837325 13.445239 11.182400 6.138654 6.317036 4.001404 4.762373 4.982676 13.744764 10.819664 2.575446 1.104507 2.186599 11.343227 10.837888 10.983587 9.154630 9.142385 8.701015 13.138233 14.396200 11.008244 12.270459 6.858243 7.121630 4.494418 4.886677 14.570300 14.145890 12.904595 11.424338 11.191624 9.750733 0.000000 12.572929 10.387192 2.053419 3.740820 8.345069 10.825811 11.174214 9.520785 7.033166 13.529694 10.867978 6.015915 6.874889 4.422658 4.648114 5.705693 14.023938 10.549615 3.288326 1.102553 2.196849 11.675859 10.945753 11.122334 9.609144 9.603708 8.636600 13.188401 14.404681 10.529161 11.968422 6.477729 7.833863 3.986490 5.928961 14.872165 14.449906 13.280856 11.032315 11.080539 9.477406 1.810385 0.000000 14.014474 11.943247 3.443752 4.123725 9.614713 12.018490 12.632860 10.668030 8.271381 15.069832 12.635173 7.440909 7.869675 5.531475 6.075064 6.584835 15.439272 12.502360 4.204099 2.174180 1.106354 12.784309 12.028931 12.688771 10.852680 10.497842 10.045126 14.871076 15.955275 12.302678 13.708098 8.023241 8.704619 5.602902 6.532944 16.349802 15.724858 14.668335 13.095923 13.003588 11.469461 2.552921 2.537259 0.000000 12.736838 10.798044 2.796606 2.851273 8.297845 10.613209 11.365837 9.239135 6.962058 13.809273 11.643532 6.333418 6.422048 4.281555 5.039515 5.143290 14.080505 11.604927 3.039968 2.179617 1.102750 11.313147 10.616923 11.457330 9.452372 8.959014 8.835677 13.695164 14.711932 11.397190 12.685569 7.052522 7.180346 4.842060 5.021657 15.013123 14.297490 13.294106 12.311749 12.036966 10.616564 2.506298 3.107872 1.790332 0.000000 12.704528 10.597715 2.721501 4.007341 8.376267 10.766321 11.375248 9.517227 7.102745 13.844417 11.300926 6.166280 6.919953 4.632202 4.886476 5.798240 14.304564 11.320406 3.627381 2.184519 1.103995 11.590395 10.667560 11.545865 9.844357 9.370501 8.721436 13.701019 14.672457 10.894734 12.351327 6.637106 7.835142 4.335910 5.995438 15.259995 14.545651 13.612190 11.920051 11.900420 10.335333 3.104670 2.553521 1.791512 1.795477 0.000000 0.8301191 0.0866108 0.0816659 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= 245 245 246 246 246 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 12098 LenP2D= 37160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.81D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 243 243 244 244 244 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -978.637970708748 -978.708111363558 -0.070140654810 -978.946044310211 -0.237932946652 -977.838401866160 1.107642444051 -978.942501635197 -1.104099769037 -979.068157474823 -0.125655839626 -979.068711356410 -0.000553881587 -979.069195474461 -0.000484118051 -979.069254322874 -0.000058848413 -979.069350670592 -0.000096347718 -979.069352714312 -0.000002043721 -979.069351814689 0.000000899624 -979.069354072287 -0.000002257598 -979.069354187102 -0.000000114815 -979.069354189062 -0.000000001960 -979.069354189347 -0.000000000286 -979.069354189419 -0.000000000072 -979.069354189 17 9.752271366192e+02 -5.640094138730e+03 2.008471162029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224562 IEndB= 224562 NGot= 402653184 MDV= 402513123 LenX= 402513123 LenY= 402445082 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. -2.00213930e+00 -3.16197891e-01 -9.27133749e-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 42 43 44 45 46 8 8 8 8 7 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 1 1 1 1 1 1 -0.004432512 -0.003338110 0.017876334 0.011889600 0.013983261 0.009352436 -0.014358416 0.014112112 -0.009664075 0.044456202 -0.048331419 0.028299397 -0.004957756 -0.011272802 0.003169883 0.001188215 -0.006452895 0.008443299 -0.008749521 0.011896460 0.019455124 0.009056309 0.009775552 0.004394959 -0.012979335 0.008221469 0.003059876 -0.013600454 0.002766723 -0.000101496 -0.003612940 0.010931899 -0.008881964 -0.001056142 -0.003064610 0.003195764 -0.006635409 -0.000386440 0.001985808 0.006350619 -0.004042053 0.002439563 0.004432615 0.008497634 -0.009767731 0.008930486 -0.006041437 0.001213767 -0.002456455 -0.008039143 -0.002441074 0.007343544 -0.000715783 -0.006719819 -0.035927526 0.032220073 -0.018214647 -0.001376474 0.000533787 -0.008761449 0.006206259 0.000689061 0.008230045 0.003951396 -0.000478494 -0.004205862 0.001723020 -0.003767819 -0.005928127 0.004447987 -0.004184704 0.000395077 -0.000735521 0.002250672 -0.000557150 -0.001842978 -0.002539193 -0.003110010 0.001460817 -0.003539658 0.001657476 -0.008704117 -0.005661467 -0.000808757 -0.000283368 -0.003787009 -0.008241042 -0.000817905 -0.003943168 -0.007753859 0.005037699 0.005477798 -0.006827877 -0.005522802 0.004807391 -0.001827764 -0.002644888 -0.003652480 0.004534364 0.000073996 -0.001012425 0.000713859 0.001090981 0.000226100 -0.000487048 -0.003831528 -0.001723689 -0.004394003 -0.001408754 0.000090341 0.004224379 0.006041465 -0.000522046 -0.003727663 -0.001191873 0.000825861 -0.005769600 -0.001124517 -0.006499698 0.000312221 0.001363710 0.002222463 0.001466688 0.002864217 0.001075745 -0.000639688 0.007255750 -0.000958400 -0.000495034 0.005917727 0.001132399 -0.003717251 0.000129880 -0.002361025 0.000263636 -0.002961308 0.004579163 -0.001640964 0.048331419 0.009535584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -979.093166525725 -979.093181331713 -0.000014805988 -979.093180847964 0.000000483749 -979.093181510728 -0.000000662764 -979.093181519098 -0.000000008371 -979.093181533707 -0.000000014609 -979.093181534324 -0.000000000617 -979.093181534360 -0.000000000036 -979.093181534358 0.000000000003 -979.093181534 9 9.742494594886e+02 -5.535810679572e+03 1.957038974248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224562 IEndB= 224562 NGot= 402653184 MDV= 402513123 LenX= 402513123 LenY= 402445082 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 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 -18.781540 -18.778084 -18.776939 -18.729887 -14.005627 -10.009982 -10.000621 -9.961967 -9.955004 -9.945448 -9.941258 -9.937761 -9.912107 -9.903850 -9.902857 -9.897658 -9.897412 -9.896776 -9.893932 -9.892791 -9.878292 -0.975631 -0.974724 -0.921085 -0.898819 -0.854888 -0.763181 -0.729962 -0.698980 -0.690406 -0.684415 -0.667835 -0.658351 -0.622637 -0.583481 -0.575921 -0.571998 -0.543924 -0.536131 -0.528838 -0.487278 -0.477995 -0.476102 -0.457601 -0.447005 -0.441166 -0.431262 -0.417994 -0.406265 -0.403100 -0.392643 -0.384787 -0.383287 -0.379738 -0.379012 -0.367451 -0.364663 -0.360911 -0.355259 -0.352475 -0.345946 -0.341915 -0.339033 -0.331518 -0.327836 -0.325338 -0.322106 -0.311561 -0.304509 -0.291054 -0.282349 -0.278287 -0.270509 -0.251933 -0.237721 -0.230789 -0.224821 -0.217349 -0.203293 -0.165687 -0.053770 -0.026398 0.033633 0.036276 0.050457 0.063358 0.065817 0.073440 0.085860 0.090889 0.095013 0.103158 0.109424 0.111629 0.113204 0.119152 0.123054 0.125884 0.128419 0.135495 0.143112 0.147027 0.150961 0.157859 0.160152 0.164213 0.166808 0.170304 0.172460 0.174373 0.176701 0.180452 0.185641 0.187913 0.191992 0.193930 0.204921 0.209606 0.215329 0.217796 0.220948 0.224048 0.237125 0.243460 0.251414 0.254075 0.258716 0.261695 0.264316 0.272927 0.277877 0.284122 0.289994 0.291454 0.297959 0.303451 0.311969 0.314057 0.319163 0.323013 0.328962 0.331378 0.338596 0.343597 0.345567 0.357499 0.361781 0.367165 0.372352 0.376511 0.384135 0.390527 0.396152 0.404515 0.409672 0.415773 0.423139 0.425507 0.436360 0.444598 0.449806 0.455789 0.465610 0.470057 0.478450 0.490890 0.497588 0.512637 0.516145 0.539224 0.547228 0.556130 0.566715 0.628149 0.638093 0.647183 0.661731 0.670962 0.702951 0.726944 0.744314 0.760883 0.774725 0.788363 0.814670 0.836569 0.843115 0.851144 0.855923 0.861245 0.879994 0.881497 0.887083 0.904838 0.916396 0.931970 0.932832 0.939128 0.947305 0.954452 0.965528 0.979013 0.982334 0.999759 1.026274 1.029981 1.037694 1.047980 1.053217 1.056614 1.069028 1.077367 1.094689 1.098257 1.099993 1.102888 1.111001 1.125689 1.132624 1.153444 1.168428 1.175584 1.191640 1.204426 1.220311 1.257482 1.273766 1.286181 1.288500 1.319248 1.372578 1.385021 1.439494 1.490132 1.533707 1.673256 1.704180 1.738151 1.780559 22.290870 22.427870 22.477058 22.507615 22.511865 22.515860 22.568080 22.585419 22.602856 22.606440 22.615318 22.629146 22.664517 22.686241 22.744758 22.795726 31.557137 41.523171 41.527567 41.542058 41.585901 29.117431 29.116013 29.117466 29.117352 22.045290 15.961711 15.956522 15.959903 15.959770 15.957084 15.959017 15.959785 15.955268 15.956859 15.957034 15.954630 15.954044 15.954019 15.954730 15.954690 15.956919 2.470362 2.368771 2.627571 2.800114 1.834260 1.526425 1.541526 1.540470 1.541111 1.536944 1.605569 1.663439 1.630130 1.620524 1.525426 1.451044 1.519270 1.567988 1.448394 1.582229 1.241696 1.294443 1.441165 1.517604 1.262885 1.291467 1.187263 1.109145 1.330373 1.251882 1.374662 1.469115 1.340174 1.368047 1.567551 1.502966 1.286331 1.194256 1.265123 1.229850 1.283730 1.334121 1.218017 1.402682 1.354111 1.328880 1.206296 1.425259 1.429680 2.022529 1.970152 1.938585 1.410381 2.208778 2.240328 2.333901 1.235306 2.438792 1.590097 1.901310 1.376066 1.916818 1.626856 2.093373 1.221896 1.605840 2.114710 1.114239 1.162624 1.361073 1.249014 1.163956 1.137358 1.494770 1.172891 1.298345 1.363709 1.747357 1.195276 1.526637 1.377566 1.243082 1.043059 1.538048 1.627192 1.329293 0.994410 1.269265 1.273985 1.315146 1.233657 1.228967 1.436336 1.367408 1.447856 1.434801 1.318794 1.519637 1.290276 1.790419 2.107707 1.481716 1.652673 1.386842 1.428982 1.529628 1.404568 1.202597 1.347232 1.467693 1.471842 1.438465 1.469326 1.457775 1.754671 1.812093 1.588461 1.502479 1.869078 1.941849 1.960706 1.448953 1.474803 1.587085 1.591988 2.113402 1.810698 1.576770 1.737841 1.906812 2.012041 1.852551 2.016038 2.298520 1.765336 2.094097 2.176296 2.080922 2.190336 2.210029 2.457873 2.093858 1.842454 1.765569 1.951927 2.347175 1.813835 1.920446 2.203067 1.828776 2.359338 2.170509 2.293016 3.086133 2.422344 2.614812 1.993071 2.170154 2.634354 2.695082 2.551494 2.607792 2.448446 2.565227 2.751976 2.823151 2.781107 2.786988 2.855231 2.695291 2.719581 2.833659 2.798954 2.814782 2.843488 2.937001 2.891333 2.801947 2.962190 2.798873 2.971784 2.965693 2.870388 2.818820 2.679672 2.641927 2.741981 2.682516 2.934458 2.706739 2.829219 2.846421 2.617291 2.646321 2.601009 2.724270 2.703685 2.722904 2.706929 2.791264 2.743629 2.821923 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0.16452 1.17462 0.81383 0.80226 0.24727 0.92490 0.76812 0.75364 0.07064 0.12304 0.14723 1.17444 0.81420 0.75000 0.59924 0.67994 0.96548 0.92839 0.05843 0.14205 0.14499 1.17424 0.81439 0.72821 0.67191 0.90821 0.90874 0.89827 0.19181 0.19435 0.17828 0.51041 0.27371 0.50688 0.24466 0.51672 0.30962 0.51231 0.28549 0.51389 0.25851 0.47966 0.17029 0.51557 0.29918 0.51586 0.25444 0.51639 0.26019 0.51297 0.26167 0.51523 0.26493 0.51792 0.24517 0.51292 0.22339 0.51150 0.22705 0.50698 0.27571 0.50794 0.25680 0.51091 0.27730 0.50678 0.27007 0.51201 0.27774 0.50812 0.25572 0.51015 0.25879 0.51679 0.26904 0.50783 0.28203 0.50826 0.23925 0.50897 0.26802 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 42 43 44 45 46 O O O O N 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 H H H H H H -0.260960 -0.309565 -0.298582 -0.280830 -0.416020 -0.468903 0.079295 -0.379104 0.463627 -0.276045 -0.255543 -0.425516 -0.362277 0.230175 -0.321940 -0.368049 -0.657309 -0.669602 0.174458 -0.257165 -0.668415 0.215880 0.248457 0.173668 0.202194 0.227603 0.350053 0.185250 0.229698 0.223418 0.225359 0.219846 0.236913 0.263686 0.261454 0.217311 0.235261 0.211788 0.223155 0.210249 0.236158 0.231061 0.214169 0.210139 0.252488 0.223011 0.00000 -2.68332547e+00 -5.67298296e-01 -8.38862054e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8203 -1.4419 -2.1322 7.2899 -118.1152 -120.7299 -120.9657 20.7445 1.9697 -6.5177 1.8217 -0.7929 -1.0288 20.7445 1.9697 -6.5177 -72.4273 -63.8594 48.5853 -2.6500 -21.9234 -75.5769 -7.2276 -18.5686 13.3523 0.8715 -13179.1870 -1397.8417 -1122.4734 -459.5769 -14.5013 -1344.6584 248.7222 139.5501 243.1449 -2408.9695 -2450.9129 -414.7774 -6.9673 31.8584 -471.6089 0 -979.0931815 3.683E-9 1.091E-5 1.354412,-0.5895193,-0.7648927,15.4230102,1.4644246,-4.8457162 C01 [X(C16H25N1O4)] -2.6833255 -0.5672983 -0.8388621 @ -0.000025761 -0.000012697 0.000017293 -0.000035946 -0.000035988 0.000008390 0.000020024 0.000019601 -0.000026066 -0.000005400 0.000009227 -0.000017769 0.000007929 -0.000010574 -0.000007793 -0.000002921 -0.000000612 0.000026942 0.000046546 0.000034313 -0.000038313 0.000004820 -0.000003822 0.000003099 -0.000003938 -0.000001460 0.000002922 -0.000000660 0.000000469 0.000006090 0.000000046 0.000025007 0.000005478 0.000001515 -0.000000848 0.000000462 0.000000320 0.000003917 -0.000001927 0.000002371 -0.000000417 -0.000012949 0.000000026 0.000004646 0.000003885 0.000002764 -0.000005070 -0.000007876 0.000004339 -0.000011288 0.000002700 0.000005426 -0.000011961 -0.000003766 -0.000003169 -0.000016446 0.000042596 -0.000020733 -0.000003896 -0.000002190 -0.000003800 0.000006384 -0.000002376 0.000001532 0.000001867 -0.000007593 0.000005161 -0.000001208 0.000001424 0.000001252 -0.000002888 0.000002747 0.000000690 -0.000002311 -0.000000946 0.000005340 -0.000003635 -0.000002716 0.000000592 0.000011669 0.000006149 -0.000000237 0.000002806 0.000002599 -0.000006340 -0.000006335 -0.000000816 0.000000613 0.000001926 0.000007613 0.000006016 -0.000004433 0.000000449 -0.000000225 0.000002918 0.000002699 0.000002274 -0.000003833 -0.000004075 -0.000001898 0.000000223 -0.000001603 -0.000000379 0.000000377 -0.000001831 0.000001322 0.000001453 0.000000172 0.000003081 0.000000932 -0.000000562 -0.000003199 -0.000003841 -0.000001610 -0.000001141 0.000005981 0.000006353 -0.000008259 0.000000335 0.000005733 -0.000002048 0.000001586 0.000001337 0.000002059 0.000002866 -0.000004166 -0.000001219 0.000001999 -0.000003731 0.000000909 0.000001726 -0.000002362 -0.000000016 0.000001212 -0.000003093 0.000000323 0.000000124 -0.000001002 270.17549999999983 AuxInfo=1/0/N:17,18,21,10,11,20,15,16,12,13,6,8,14,9,7,19,5,4,1,2,3/E:(1,2)(4,5)(7,8)(9,10)(19,20)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,16.3,18.1/rA:46OOOO1NCCCC3CCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s6;s5s6;s5;s1;s2;s9;s9;;s12s14;s13s14;s10;s11;s3s4s14;s3;s20;s6;s6;s7;s8;s8;s5;s10;s10;s11;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000258081 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H25NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:17,18,21,10,11,20,15,16,12,13,6,8,14,9,7,19,5,4,1,2,3/E:(1,2)(4,5)(7,8)(9,10)(19,20)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,16.3,18.1/rA:46OOOO1NCCCC3CCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s6;s5s6;s5;s1;s2;s9;s9;;s12s14;s13s14;s10;s11;s3s4s14;s3;s20;s6;s6;s7;s8;s8;s5;s10;s10;s11;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31966.inp" -scrdir="/scratch/" chk=000258081-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 000258081 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 16 16 16 16 14 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 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 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| 0.000171 0.000046 0.083709 0.025556 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.987799e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1625.4290498096 260 604 260 80 80 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 46 46 46 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 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:17,18,21,10,11,20,15,16,12,13,6,8,14,9,7,19,5,4,1,2,3/E:(1,2)(4,5)(7,8)(9,10)(19,20)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,16.3,18.1/rA:46OOOO1NCCCC3CCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s6;s5s6;s5;s1;s2;s9;s9;;s12s14;s13s14;s10;s11;s3s4s14;s3;s20;s6;s6;s7;s8;s8;s5;s10;s10;s11;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.381789 0.000000 10.750434 8.654616 0.000000 10.900739 9.127075 2.339552 0.000000 4.448218 2.811179 6.416021 6.520602 0.000000 2.457047 2.399848 8.878687 8.766455 2.485879 0.000000 1.460413 1.462495 9.342652 9.469658 3.079267 1.535775 0.000000 3.855334 3.056875 7.541521 7.270460 1.464283 1.543524 2.594954 0.000000 5.812643 4.037110 5.071720 5.157606 1.383288 3.809487 4.412380 2.516047 0.000000 1.478609 3.523333 11.738804 11.789453 5.540828 3.558161 2.487936 4.809673 6.847510 0.000000 2.920296 1.481852 9.303865 9.999121 4.067098 3.784339 2.491970 4.431355 5.119718 3.662237 0.000000 6.618400 4.507557 4.181487 4.892256 2.436072 4.902245 5.255769 3.812541 1.434077 7.699541 5.319511 0.000000 6.694290 5.222588 4.856351 4.305841 2.464409 4.478892 5.300437 2.967273 1.432526 7.609676 6.357588 2.459649 0.000000 8.657198 6.759258 2.395631 2.438868 4.247348 6.636393 7.234451 5.227418 2.864328 9.626952 7.624206 2.455110 2.460867 0.000000 7.995431 5.890465 2.782058 3.721399 3.718187 6.202091 6.610231 4.979769 2.465025 9.037015 6.627156 1.399437 2.830256 1.424942 0.000000 8.059010 6.451346 3.708549 2.903678 3.734962 5.875152 6.646154 4.369335 2.459723 8.962305 7.482137 2.819370 1.402628 1.420928 2.446165 0.000000 2.509512 4.556407 12.161252 11.915107 5.953923 3.774862 3.214814 4.899651 7.204683 1.535897 4.980777 8.261962 7.704346 9.922881 9.539942 9.065351 0.000000 3.820829 2.520668 9.094007 9.756763 4.439028 4.506519 3.177863 4.821044 5.265117 4.129108 1.537124 5.418032 6.375228 7.501876 6.583058 7.387188 5.292316 0.000000 10.127994 8.209112 1.410759 1.261495 5.723231 8.097368 8.699569 6.664453 4.340014 11.074094 9.013828 3.823191 3.792763 1.476394 2.547576 2.492167 11.342104 8.811712 0.000000 12.234734 10.138961 1.489240 2.746304 7.889764 10.341323 10.821774 8.977290 6.533902 13.206866 10.757806 5.670098 6.202879 3.765896 4.270756 4.946579 13.603219 10.498082 2.458908 0.000000 12.923423 10.865785 2.489436 3.320475 8.522063 10.921523 11.547802 9.582653 7.185506 13.992819 11.590852 6.364748 6.815966 4.484589 5.012576 5.565299 14.366617 11.499538 3.227864 1.532544 0.000000 2.604873 3.343292 9.696713 9.371189 3.421978 1.104331 2.146041 2.165031 4.648878 3.402877 4.604741 5.856484 5.072079 7.383584 7.097627 6.469603 3.186548 5.253119 8.813431 11.134236 11.693968 0.000000 2.721921 2.551621 9.001842 9.024417 2.749149 1.105330 2.147249 2.189412 4.046813 4.059055 3.963809 4.989567 4.837570 6.842288 6.306813 6.187932 4.428772 4.979605 8.298797 10.465462 10.923249 1.781461 0.000000 2.111587 2.122506 9.331300 9.360093 3.360594 2.208164 1.116326 2.812929 4.538794 2.487539 2.766961 5.418223 5.285227 7.220961 6.691827 6.585809 3.027020 2.873938 8.646330 10.783987 11.626220 2.588097 3.094212 0.000000 4.142618 3.528159 7.668633 7.224585 2.135435 2.188593 2.863082 1.115095 2.882355 4.789380 4.711998 4.201666 3.036211 5.338308 5.246082 4.373298 4.702924 4.769518 6.716242 9.066539 9.796071 2.500933 3.108635 2.631638 0.000000 4.611994 4.027328 7.570165 7.066489 2.116141 2.163288 3.522635 1.109162 2.799893 5.582726 5.456535 4.165642 2.857686 5.214981 5.177762 4.202637 5.477843 5.923268 6.585076 8.954979 9.417615 2.447529 2.514045 3.816449 1.780981 0.000000 3.996689 1.996147 6.805597 7.207399 1.026990 2.536475 2.694257 2.113310 2.095471 5.162125 3.172529 2.636919 3.386276 4.832093 4.028963 4.551004 5.829364 3.706667 6.294683 8.294672 8.956434 3.612152 2.648389 3.117102 2.783323 2.923853 0.000000 2.132840 3.489586 11.479362 11.602141 5.567859 3.978808 2.663270 4.994739 6.783249 1.111676 3.310922 7.540294 7.570581 9.452238 8.834238 8.861254 2.190521 3.395143 10.866304 12.928172 13.815596 3.996416 4.611269 2.286064 4.817291 5.899543 5.143639 0.000000 2.049746 4.162408 12.635352 12.778547 6.423823 4.400604 3.348247 5.759275 7.759561 1.103450 4.090974 8.537874 8.593197 10.566194 9.901509 9.950465 2.184646 4.701848 12.023412 14.112362 14.873535 4.243402 4.701361 3.511761 5.835820 6.495824 5.952486 1.796575 0.000000 3.778245 2.046271 9.056710 9.986414 4.330678 4.432659 3.357747 4.973644 5.243986 4.657737 1.102806 5.172754 6.594223 7.573648 6.432673 7.616998 6.005960 2.185936 8.917829 10.489083 11.273030 5.356335 4.394866 3.770720 5.395963 5.936135 3.330139 4.373013 4.970124 0.000000 2.508164 2.111251 10.387993 11.030859 4.898455 4.078610 2.678605 5.025488 6.060099 3.062708 1.106108 6.355892 7.252695 8.658927 7.688609 8.441970 4.532006 2.204143 10.067909 11.847777 12.656423 4.717047 4.204346 3.020766 5.303980 6.005883 4.048186 2.800567 3.241949 1.791043 0.000000 6.310965 4.037705 4.823560 5.855509 2.662694 4.919582 5.044792 4.126259 2.188138 7.440230 4.670500 1.097125 3.453141 3.448973 2.167922 3.916470 8.191271 4.884393 4.712449 6.283349 6.967436 5.966495 4.890863 5.308927 4.621414 4.634915 2.424093 7.259882 8.184508 4.345386 5.715432 0.000000 6.472673 5.370495 5.825071 4.953669 2.728335 4.166808 5.147179 2.644381 2.197133 7.293156 6.596600 3.458538 1.094227 3.445172 3.924394 2.161659 7.181173 6.634309 4.653541 7.105179 7.674270 4.540405 4.638385 5.081774 2.547247 2.307385 3.743739 7.331368 8.306127 6.982673 7.386587 4.367498 0.000000 8.704724 6.480278 2.417730 4.028741 4.601804 7.069430 7.358578 5.944612 3.457703 9.763308 7.051605 2.168174 3.923921 2.175752 1.093722 3.434427 10.377768 6.986900 2.768377 3.822864 4.589435 8.018825 7.107095 7.463685 6.240579 6.193271 4.738516 9.514385 10.577881 6.709913 8.130829 2.501360 5.018009 0.000000 8.817411 7.373179 4.051466 2.563382 4.633744 6.566491 7.424638 5.033217 3.457077 9.649947 8.437684 3.914765 2.174764 2.165559 3.431702 1.095594 9.604994 8.294276 2.666797 5.052824 5.594726 7.026190 6.929777 7.303221 4.916519 4.718465 5.519335 9.567197 10.668348 8.636237 9.368166 5.011872 2.497016 4.328285 0.000000 3.457437 5.480660 13.043400 12.763901 6.950033 4.856096 4.201663 5.904860 8.162664 2.181392 5.709469 9.206395 8.620809 10.822193 10.460886 9.953814 1.106345 5.849259 12.218423 14.470457 15.288807 4.256125 5.532915 3.860779 5.592443 6.491024 6.818746 2.543645 2.520419 6.758892 5.177210 9.134776 8.074363 11.290112 10.456655 0.000000 2.742263 4.947423 12.530609 12.225822 6.207926 3.818550 3.599335 5.062987 7.490801 2.180931 5.545243 8.600470 7.953717 10.246905 9.892103 9.339739 1.103846 6.083364 11.676467 13.977164 14.639918 3.049878 4.280602 3.694371 5.029624 5.459107 6.129703 3.106385 2.536307 6.488817 5.061285 8.546456 7.372699 10.755470 9.853001 1.791388 0.000000 2.841485 4.441719 11.408277 11.031653 5.367610 3.376236 3.020690 4.223084 6.522317 2.198638 5.033555 7.659086 6.881152 9.138690 8.870333 8.212925 1.105402 5.170151 10.524501 12.823845 13.609106 2.745354 4.232045 2.600504 3.846140 4.782250 5.397778 2.543069 3.112235 6.081343 4.820522 7.713808 6.296969 9.757966 8.689306 1.787161 1.791790 0.000000 4.595566 3.460967 9.718894 10.538949 5.478770 5.559522 4.174808 5.922526 6.233470 4.745942 2.174932 6.226713 7.370236 8.307802 7.317411 8.307715 6.002316 1.105951 9.555718 11.079657 12.125261 6.284671 5.970846 3.886724 5.866061 7.022293 4.697313 3.924121 5.137265 2.510955 2.560812 5.597108 7.683941 7.596226 9.229551 6.431985 6.828967 5.994006 0.000000 3.565363 2.869963 9.565585 9.991839 4.646259 4.364270 2.989942 4.718644 5.530027 3.539496 2.206991 5.916488 6.466630 7.829322 7.073726 7.538136 4.536453 1.105176 9.147456 10.965164 11.998524 4.919594 5.030654 2.355048 4.462305 5.818864 4.090853 2.653953 4.225392 3.117887 2.560461 5.552411 6.560512 7.592815 8.352467 4.988715 5.437900 4.354900 1.782604 0.000000 4.501287 2.760944 8.055935 8.767443 3.956911 4.616670 3.545432 4.575603 4.541221 4.951844 2.189078 4.557138 5.638163 6.547259 5.627119 6.528841 5.966784 1.104018 7.808770 9.440843 10.482774 5.458194 5.112635 3.201602 4.487608 5.657740 3.300263 4.261923 5.638549 2.547474 3.118951 4.072349 6.018298 6.002490 7.449879 6.583658 6.737003 5.668682 1.789948 1.790064 0.000000 12.554265 10.543713 2.119744 2.414004 8.212426 10.617362 11.114181 9.186655 6.837326 13.445240 11.182400 6.138654 6.317036 4.001405 4.762373 4.982676 13.744765 10.819665 2.575446 1.104507 2.186599 11.343226 10.837889 10.983588 9.154631 9.142385 8.701015 13.138234 14.396200 11.008244 12.270459 6.858243 7.121631 4.494418 4.886677 14.570300 14.145890 12.904596 11.424339 11.191625 9.750733 0.000000 12.572929 10.387192 2.053419 3.740820 8.345070 10.825812 11.174215 9.520785 7.033167 13.529695 10.867978 6.015916 6.874889 4.422659 4.648115 5.705693 14.023939 10.549616 3.288326 1.102553 2.196849 11.675858 10.945754 11.122334 9.609145 9.603708 8.636600 13.188402 14.404681 10.529161 11.968422 6.477730 7.833863 3.986490 5.928962 14.872165 14.449907 13.280856 11.032315 11.080540 9.477406 1.810386 0.000000 14.014474 11.943247 3.443751 4.123725 9.614713 12.018490 12.632860 10.668029 8.271381 15.069833 12.635172 7.440909 7.869674 5.531475 6.075064 6.584835 15.439273 12.502360 4.204099 2.174180 1.106353 12.784309 12.028931 12.688772 10.852680 10.497842 10.045126 14.871076 15.955275 12.302678 13.708098 8.023241 8.704618 5.602901 6.532944 16.349802 15.724858 14.668335 13.095923 13.003589 11.469461 2.552921 2.537260 0.000000 12.736838 10.798044 2.796605 2.851273 8.297845 10.613209 11.365837 9.239135 6.962058 13.809273 11.643531 6.333418 6.422048 4.281555 5.039515 5.143289 14.080506 11.604927 3.039968 2.179617 1.102751 11.313146 10.616923 11.457331 9.452372 8.959014 8.835677 13.695164 14.711932 11.397190 12.685568 7.052522 7.180346 4.842060 5.021657 15.013123 14.297490 13.294106 12.311749 12.036966 10.616563 2.506298 3.107873 1.790332 0.000000 12.704529 10.597715 2.721500 4.007341 8.376268 10.766321 11.375248 9.517227 7.102745 13.844418 11.300926 6.166280 6.919953 4.632203 4.886476 5.798240 14.304565 11.320406 3.627382 2.184519 1.103995 11.590395 10.667560 11.545865 9.844357 9.370502 8.721437 13.701020 14.672457 10.894734 12.351327 6.637106 7.835143 4.335910 5.995439 15.259995 14.545651 13.612190 11.920051 11.900421 10.335333 3.104670 2.553521 1.791512 1.795477 0.000000 C16H25NO4 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 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:17,18,21,10,11,20,15,16,12,13,6,8,14,9,7,19,5,4,1,2,3/E:(1,2)(4,5)(7,8)(9,10)(19,20)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,16.3,18.1/rA:46OOOO1NCCCC3CCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s6;s5s6;s5;s1;s2;s9;s9;;s12s14;s13s14;s10;s11;s3s4s14;s3;s20;s6;s6;s7;s8;s8;s5;s10;s10;s11;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8301190 0.0866108 0.0816659 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= 15576 NPrTT= 78331 LenC2= 12098 LenP2D= 37160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.81D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 243 243 243 244 244 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -978.672990801467 -978.815265989875 -0.142275188407 -978.899801873960 -0.084535884085 -978.099056832318 0.800745041642 -979.018333721687 -0.919276889369 -979.078041586617 -0.059707864929 -979.092235778664 -0.014194192048 -979.092992289864 -0.000756511200 -979.093076954595 -0.000084664731 -979.093091119740 -0.000014165145 -979.093122137324 -0.000031017584 -979.093123208327 -0.000001071004 -979.093122866868 0.000000341459 -979.093124735597 -0.000001868729 -979.093124914643 -0.000000179046 -979.093124918522 -0.000000003879 -979.093124918640 -0.000000000118 -979.093124918767 -0.000000000127 -979.093124919 18 9.742497127093e+02 -5.535811182355e+03 1.957039294917e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224998 IEndB= 224998 NGot= 402653184 MDV= 402512687 LenX= 402512687 LenY= 402444646 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652460 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= 650000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 7.04D+02 2.25D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 2.30D+02 2.86D+00. 138 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 7.99D-01 7.44D-02. 138 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.90D-04 1.03D-03. 69 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 2.24D-08 1.40D-05. 4 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 3.14D-12 2.17D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.10D-15 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 627 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.125 -15.773 186.135 -11.717 -10.312 131.403 527.718 -10.064 343.200 -48.439 -42.125 223.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4826.900S 2018-02-22T12:00:39.000+01:00 -18.78151 -18.77807 -18.77693 -18.72989 -14.00563 -10.00996 -10.00062 -9.96197 -9.95500 -9.94545 -9.94126 -9.93776 -9.91210 -9.90385 -9.90286 -9.89765 -9.89741 -9.89677 -9.89393 -9.89279 -9.87830 -0.97563 -0.97471 -0.92108 -0.89882 -0.85489 -0.76318 -0.72996 -0.69898 -0.69041 -0.68442 -0.66783 -0.65835 -0.62264 -0.58348 -0.57592 -0.57200 -0.54392 -0.53613 -0.52883 -0.48728 -0.47799 -0.47610 -0.45760 -0.44700 -0.44116 -0.43126 -0.41799 -0.40627 -0.40310 -0.39265 -0.38478 -0.38329 -0.37974 -0.37901 -0.36745 -0.36466 -0.36091 -0.35526 -0.35247 -0.34594 -0.34192 -0.33903 -0.33152 -0.32783 -0.32534 -0.32211 -0.31156 -0.30451 -0.29105 -0.28235 -0.27828 -0.27051 -0.25193 -0.23771 -0.23078 -0.22481 -0.21735 -0.20329 -0.16568 -0.05377 -0.02640 0.03364 0.03629 0.05048 0.06336 0.06582 0.07344 0.08587 0.09089 0.09502 0.10316 0.10942 0.11163 0.11320 0.11916 0.12306 0.12589 0.12842 0.13550 0.14312 0.14703 0.15097 0.15786 0.16015 0.16421 0.16681 0.17030 0.17246 0.17437 0.17670 0.18045 0.18564 0.18792 0.19200 0.19394 0.20492 0.20961 0.21533 0.21779 0.22095 0.22406 0.23712 0.24348 0.25142 0.25407 0.25872 0.26172 0.26434 0.27294 0.27788 0.28413 0.29001 0.29146 0.29794 0.30344 0.31198 0.31406 0.31921 0.32301 0.32896 0.33137 0.33863 0.34358 0.34555 0.35751 0.36179 0.36716 0.37236 0.37652 0.38412 0.39054 0.39617 0.40452 0.40968 0.41575 0.42314 0.42550 0.43640 0.44463 0.44983 0.45578 0.46563 0.47011 0.47847 0.49089 0.49759 0.51266 0.51617 0.53922 0.54725 0.55611 0.56672 0.62814 0.63809 0.64720 0.66174 0.67091 0.70295 0.72696 0.74432 0.76090 0.77472 0.78835 0.81467 0.83656 0.84311 0.85114 0.85593 0.86126 0.88000 0.88151 0.88708 0.90485 0.91640 0.93197 0.93283 0.93914 0.94733 0.95447 0.96554 0.97902 0.98233 0.99977 1.02628 1.02998 1.03770 1.04799 1.05322 1.05662 1.06903 1.07738 1.09469 1.09826 1.10000 1.10289 1.11101 1.12569 1.13263 1.15344 1.16844 1.17559 1.19165 1.20443 1.22031 1.25747 1.27376 1.28616 1.28850 1.31925 1.37257 1.38503 1.43949 1.49014 1.53371 1.67328 1.70419 1.73819 1.78057 22.29087 22.42788 22.47706 22.50761 22.51187 22.51586 22.56809 22.58542 22.60286 22.60644 22.61532 22.62914 22.66453 22.68624 22.74476 22.79573 31.55714 41.52319 41.52758 41.54206 41.58590 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 42 43 44 45 46 O O O O N 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 H H H H H H -0.260965 -0.309722 -0.298616 -0.280849 -0.416029 -0.468820 0.079723 -0.379044 0.463438 -0.276035 -0.255474 -0.425361 -0.362396 0.230195 -0.321885 -0.368130 -0.657398 -0.669787 0.174558 -0.257182 -0.668446 0.215859 0.248391 0.173563 0.202179 0.227611 0.350028 0.185247 0.229690 0.223418 0.225323 0.219843 0.236923 0.263659 0.261498 0.217326 0.235281 0.211822 0.223188 0.210276 0.236194 0.231069 0.214170 0.210148 0.252493 0.223023 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 O O N C C C C C C C C C C C C C C C C -0.260965 -0.309722 -0.298616 -0.280849 -0.066000 -0.004570 0.253286 0.050746 0.463438 0.138902 0.193267 -0.205518 -0.125473 0.230195 -0.058226 -0.106632 0.007031 -0.000128 0.174558 0.188057 0.017219 0.00000 2.71901064e+00 7.24415900e-01 5.55326778e-01 3.34124730e+02 -1.57734881e+01 1.86134793e+02 -1.17168817e+01 -1.03117161e+01 1.31402731e+02 -8.7743 -2.9479 -0.8818 -0.0014 -0.0012 0.0004 13.4641 27.5986 31.3766 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2708 27.5947 31.3463 35.9867 43.7906 56.0926 60.3480 68.1160 87.7459 91.9314 110.0494 123.9863 147.2835 161.6403 176.3291 208.6106 218.8089 230.2544 247.5998 250.7678 286.9202 312.0547 320.2750 339.1145 377.1334 391.3722 409.2528 419.3560 437.1697 474.4189 507.1465 508.4996 509.4279 523.8445 620.9861 629.4523 650.4457 676.4418 732.6246 753.2549 759.6412 790.3489 797.4416 812.1602 817.7907 825.6374 835.8487 839.4994 845.1553 884.7657 899.3924 935.8600 968.4831 972.8769 981.7787 989.2193 1009.3548 1026.8605 1045.9164 1053.9419 1060.6396 1081.6547 1085.3692 1094.8947 1106.0716 1118.6083 1137.8481 1150.8683 1152.8677 1159.5047 1182.7263 1219.2527 1240.4870 1259.9751 1265.1591 1272.8041 1280.7647 1301.2834 1313.0588 1322.2898 1333.4954 1348.4967 1354.2175 1357.8966 1365.6773 1375.8994 1376.9573 1386.6108 1387.4927 1387.9522 1445.8720 1448.6527 1453.1063 1460.9032 1461.8251 1463.2263 1466.9596 1472.9841 1482.4874 1483.2502 1485.2084 1486.5236 1493.9819 1535.2223 1567.1030 1610.3791 1634.2480 2905.5470 2910.7872 2952.8588 2980.9774 2982.9345 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