Gaussian 09 GINC-KIMIK2030 CBGUSER 000233193 EM64L-G09RevD.01 14-Dec-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 326.19569999999976 0 1 AuxInfo=1/0/N:19,20,17,15,16,25,23,24,10,21,22,9,13,14,18,11,12,8,7,6,4,5,1,2,3/E:(1,2)(4,5)(7,8)(10,11)(16,17)(21,22)(23,24)/CRV:6.3,7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:50OOOO1O1O1NCCCC3C3CC3CCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s4s8;s2s5s8;s3s10;s6s7;s1;s2;s14;s3;s15;s16;s18;s18;s21;s22;s23s24;s9;s9;s10;s10;s7;s13;s13;s15;s15;s16;s16;s17;s17;s17;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9779.inp" -scrdir="/scratch/" chk=000233193.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 000233193 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R47 R48 R49 R50 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 11 15 12 16 13 18 11 12 14 8 14 30 9 11 12 10 26 27 13 28 29 31 32 17 19 33 34 20 35 36 37 38 39 21 22 40 41 42 43 44 45 23 46 24 47 25 48 25 49 50 1.3599 1.4701 1.371 1.4691 1.4626 1.3752 1.2058 1.203 1.2162 1.4746 1.4072 1.0224 1.5425 1.5613 1.5488 1.5294 1.117 1.1142 1.5262 1.1133 1.1086 1.1033 1.1031 1.5017 1.5122 1.1057 1.1041 1.512 1.1053 1.1051 1.1 1.1034 1.0972 1.4 1.4119 1.0993 1.1008 1.096 1.0974 1.1016 1.0972 1.4006 1.0831 1.3898 1.0869 1.395 1.09 1.4043 1.09 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 A84 A85 A86 A87 11 12 13 8 8 14 7 7 7 9 9 11 8 8 8 10 10 26 9 9 9 13 13 28 1 1 4 2 2 5 3 3 3 10 10 31 6 6 7 1 1 1 19 19 33 2 2 2 20 20 35 14 14 14 37 37 38 3 3 21 15 15 15 40 40 41 16 16 16 43 43 44 18 18 23 18 18 24 21 21 25 22 22 25 23 23 24 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 16 18 14 30 30 9 11 12 11 12 12 10 26 27 26 27 27 13 28 29 28 29 29 4 8 8 5 8 8 10 31 32 31 32 32 7 17 17 19 33 34 33 34 34 20 35 36 35 36 36 37 38 39 38 39 39 21 22 22 40 41 42 41 42 42 43 44 45 44 45 45 23 46 46 24 47 47 25 48 48 25 49 49 24 50 50 117.9231 117.8041 118.3315 123.0053 115.9245 121.0195 113.2689 107.0592 110.6717 111.3016 108.05 106.2816 112.9911 108.4149 108.9875 110.286 110.3853 105.4801 111.6813 110.4907 110.2699 108.8613 109.4912 105.8691 124.159 109.7563 126.0842 123.1188 109.689 127.1729 103.127 108.172 108.9016 112.3242 113.438 110.4608 121.7232 124.41 113.8668 109.5856 100.2408 108.3745 113.5795 113.1251 111.0536 109.7539 100.4451 108.2636 113.6298 112.9095 111.0051 111.8625 109.7385 113.1369 106.678 107.9438 107.1724 125.4452 112.6621 121.8919 111.501 111.3716 111.6022 106.753 107.7873 107.5883 111.9648 111.3442 111.426 107.0123 107.667 107.1709 118.193 121.8984 119.9086 118.4947 119.4646 122.0404 120.8903 119.2051 119.9046 120.6013 119.7215 119.6771 119.9288 120.2423 119.8289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 16 16 12 12 12 18 18 18 13 13 14 14 14 30 30 30 8 8 30 30 7 7 7 11 11 11 12 12 12 7 7 9 9 12 12 7 7 9 9 11 11 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 6 6 6 7 7 7 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 36 3 3 22 22 3 3 21 21 18 18 46 46 18 18 47 47 21 21 48 48 22 22 49 49 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 11 11 15 15 15 12 12 16 16 16 13 13 13 18 18 8 8 8 8 8 8 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 8 19 33 34 5 8 20 35 36 10 31 32 21 22 9 11 12 9 11 12 6 17 6 17 10 26 27 10 26 27 10 26 27 1 4 1 4 1 4 2 5 2 5 2 5 13 28 29 13 28 29 13 28 29 3 31 32 3 31 32 3 31 32 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 23 46 23 46 24 47 24 47 25 48 25 48 25 49 25 49 24 50 24 50 23 50 23 50 -1.7611 178.492 -76.707 163.5744 47.1717 -2.4504 179.0436 -77.0486 163.0 46.5982 177.8455 -63.0069 57.0777 1.9632 -178.3672 51.1174 -71.9482 172.6337 -131.4539 105.4805 -9.9376 -1.7318 178.2566 -179.0333 0.9552 56.6634 -65.8989 179.7671 177.3555 54.7932 -59.5409 -66.3132 171.1245 56.7904 136.3423 -43.3985 12.0664 -167.6745 -105.3431 74.9161 -23.0052 158.5651 101.5391 -76.8906 -138.908 42.6623 170.4904 49.1608 -67.5312 -67.9974 170.6729 53.9809 48.1654 -73.1642 170.1438 -83.7157 160.0562 33.9071 38.5537 -77.6744 156.1765 153.8588 37.6308 -88.5184 113.4116 -4.7854 -124.4179 -66.5765 175.2265 55.5941 -48.5221 70.6107 -169.1274 62.651 -178.2162 -57.9542 -169.5707 -50.4379 69.8241 -51.4297 68.3265 -172.0801 60.124 179.8802 -60.5264 -172.3113 -52.5551 67.0383 179.6134 -0.4653 -0.0276 179.8937 -179.631 0.592 0.0521 -179.725 -0.0386 179.9569 -179.9615 0.034 -0.0108 -179.9452 179.7602 -0.1742 0.0792 179.9995 -179.9163 0.004 -0.0537 -179.9743 179.8808 -0.0399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 300 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 50 50 50 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= 20100 NPrTT= 102075 LenC2= 16690 LenP2D= 50308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 9.31D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00148 0.00228 0.00301 0.00346 0.00429 0.00543 0.00605 0.00754 0.00768 0.00807 0.00975 0.01207 0.01827 0.01994 0.02008 0.02029 0.02072 0.02086 0.02088 0.02104 0.02116 0.02123 0.02127 0.02157 0.02255 0.03552 0.03604 0.04041 0.04402 0.04520 0.04675 0.04861 0.05151 0.05200 0.05399 0.05526 0.05593 0.05654 0.05684 0.05711 0.05758 0.05867 0.05874 0.05902 0.06919 0.07538 0.08159 0.08263 0.08468 0.11021 0.11597 0.11642 0.12112 0.12180 0.13481 0.13731 0.13758 0.15341 0.15599 0.15920 0.15996 0.16000 0.16000 0.16001 0.16002 0.16003 0.16007 0.16016 0.16035 0.16067 0.16118 0.16398 0.17041 0.17429 0.21571 0.21948 0.21984 0.21997 0.22035 0.22203 0.22344 0.22433 0.23533 0.24457 0.24878 0.25016 0.25044 0.25176 0.25428 0.25596 0.26272 0.26748 0.27193 0.27998 0.29117 0.29890 0.30244 0.31131 0.31171 0.31963 0.32041 0.32194 0.32330 0.32750 0.33061 0.33102 0.33123 0.33246 0.33301 0.33319 0.33384 0.33526 0.33603 0.33606 0.33763 0.33968 0.33994 0.34042 0.34134 0.34813 0.34829 0.35158 0.35257 0.35456 0.35613 0.35701 0.36013 0.36505 0.37092 0.41172 0.41736 0.43994 0.44744 0.45029 0.45464 0.45984 0.47535 0.50332 0.51367 0.53790 0.84425 1.00009 1.02820 RFO step: Lambda=-2.28860860D-08. 1 2 3 0.00207473 0.00000312 0.00000000 0.00000283 0.00000004 0.00000004 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 R47 R48 R49 R50 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 A82 A83 A84 A85 A86 A87 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 2.60002 2.83397 2.63525 2.83826 2.78718 2.65273 2.36308 2.35694 2.40137 2.78154 2.61359 1.93170 2.94713 2.96795 2.92855 2.91345 2.08541 2.08143 2.89148 2.09335 2.09294 2.09708 2.09807 2.87964 2.89193 2.08096 2.08587 2.89046 2.08138 2.08578 2.08743 2.08341 2.08565 2.67953 2.67984 2.08489 2.08371 2.08994 2.08487 2.08340 2.08948 2.67397 2.06733 2.66121 2.06835 2.66775 2.07139 2.67876 2.07089 2.06930 2.03135 2.03403 2.05915 2.11908 2.03758 2.11170 1.96807 1.88473 1.91931 1.96123 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0.00045 0.00046 0.00038 0.00024 0.00006 -0.00038 -0.00056 0.00029 0.00026 0.00027 0.00023 0.00021 0.00022 0.00040 0.00037 0.00038 -0.00018 -0.00014 -0.00007 -0.00003 -0.00019 -0.00015 -0.00148 -0.00127 -0.00162 -0.00141 -0.00149 -0.00128 -0.00015 -0.00008 -0.00010 -0.00015 -0.00008 -0.00010 -0.00016 -0.00009 -0.00011 -0.00010 -0.00016 -0.00010 -0.00019 -0.00024 -0.00018 -0.00015 -0.00021 -0.00015 -0.00024 -0.00011 -0.00015 -0.00006 0.00007 0.00003 -0.00055 -0.00050 -0.00055 -0.00046 -0.00040 -0.00045 -0.00051 -0.00045 -0.00050 -0.00002 0.00002 0.00003 0.00001 0.00006 0.00006 0.00000 0.00005 0.00005 -0.00010 -0.00010 0.00000 0.00000 0.00012 0.00010 0.00003 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00004 0.00005 0.00003 -0.00008 0.00002 0.00002 0.00001 0.00004 0.00003 -0.00010 0.00000 0.00004 -0.00010 -0.00011 -0.00004 0.00002 0.00002 0.00003 -0.00001 0.00001 0.00001 0.00001 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0.00031 -0.00036 -0.00037 -0.00038 -0.00106 -0.00107 -0.00108 0.00103 0.00090 0.00041 0.00033 0.00019 0.00139 0.00131 0.00117 0.00049 0.00043 -0.00050 -0.00057 0.00044 0.00034 0.00049 0.00046 0.00036 0.00051 0.00072 0.00061 0.00077 -0.00087 -0.00091 -0.00081 -0.00084 -0.00093 -0.00096 -0.00184 -0.00154 -0.00210 -0.00180 -0.00189 -0.00159 -0.00006 -0.00003 -0.00001 0.00003 0.00006 0.00008 -0.00011 -0.00008 -0.00006 -0.00013 -0.00020 -0.00009 -0.00017 -0.00024 -0.00013 -0.00018 -0.00025 -0.00014 -0.00566 -0.00540 -0.00541 -0.00559 -0.00533 -0.00534 -0.00088 -0.00084 -0.00092 -0.00079 -0.00075 -0.00083 -0.00088 -0.00084 -0.00091 0.00005 0.00004 0.00006 0.00007 0.00006 0.00008 0.00007 0.00007 0.00008 -0.00013 -0.00009 0.00001 0.00005 0.00015 0.00014 0.00002 0.00002 -0.00002 -0.00001 -0.00006 -0.00005 -0.00004 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00001 2.60003 2.83393 2.63529 2.83829 2.78710 2.65275 2.36309 2.35695 2.40141 2.78157 2.61349 1.93170 2.94717 2.96785 2.92844 2.91341 2.08543 2.08145 2.89150 2.09334 2.09295 2.09709 2.09809 2.87958 2.89194 2.08097 2.08588 2.89045 2.08139 2.08577 2.08739 2.08349 2.08564 2.67953 2.67984 2.08489 2.08371 2.08995 2.08487 2.08341 2.08948 2.67398 2.06734 2.66121 2.06835 2.66775 2.07139 2.67876 2.07089 2.06930 2.03130 2.03402 2.05919 2.11891 2.03765 2.11195 1.96795 1.88475 1.91917 1.96134 1.89385 1.83188 1.97137 1.86898 1.88983 1.92353 1.92358 1.88367 1.95542 1.93759 1.91895 1.88983 1.88575 1.87365 2.18172 1.95213 2.14812 2.16068 1.95900 2.16345 1.86932 1.90792 1.91359 1.93664 1.93543 1.90062 2.12718 2.13791 2.01801 1.92918 1.80070 1.88829 1.96076 1.95237 1.92557 1.92639 1.80539 1.88495 1.96408 1.94977 1.92653 1.89936 1.90563 1.97913 1.87427 1.89649 1.90610 2.17218 2.01224 2.09877 1.93458 1.93574 1.91137 1.90031 1.89145 1.88927 1.93933 1.93474 1.91052 1.89989 1.89038 1.88772 2.08140 2.11518 2.08660 2.09020 2.06979 2.12320 2.11013 2.07906 2.09399 2.10432 2.08356 2.09530 2.08155 2.10077 2.10087 0.01324 3.10291 -1.48047 2.70302 0.66272 -0.06047 3.09122 -1.47454 2.70375 0.66151 3.13590 -1.04771 1.03459 -0.01044 3.13021 1.21312 -0.96447 -2.95406 -2.10998 1.99562 0.00603 -0.06716 3.06045 -3.01957 0.10804 0.95523 -1.16551 3.09057 3.09034 0.96961 -1.05750 -1.17511 2.98734 0.96023 2.47761 -0.71474 0.29609 -2.89626 -1.75874 1.33209 -0.05451 3.09720 2.10532 -1.02616 -2.07770 1.07401 -3.09728 1.07060 -1.00007 -1.00766 -3.12296 1.08955 1.06956 -1.04574 -3.11641 -1.15227 3.04975 0.93508 0.99034 -1.09082 3.07769 3.01447 0.93330 -1.18137 1.22252 -0.81831 -2.94789 -1.90500 2.33736 0.20779 -0.95665 1.15646 -3.04268 1.04434 -3.12574 -1.04169 -3.06204 -0.94893 1.13512 -0.98110 1.13401 -3.06821 1.02595 3.14105 -1.06116 -3.07862 -0.96351 1.11746 3.14052 -0.00403 -0.00009 3.13855 -3.14054 0.00242 0.00016 -3.14007 -0.00030 3.14029 -3.13899 0.00161 0.00016 -3.14086 3.14034 -0.00068 0.00062 3.14128 -3.13997 0.00070 -0.00054 -3.14121 3.14048 -0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.009093 0.002075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.179510e-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 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 11 15 12 16 13 18 11 12 14 8 14 30 9 11 12 10 26 27 13 28 29 31 32 17 19 33 34 20 35 36 37 38 39 21 22 40 41 42 43 44 45 23 46 24 47 25 48 25 49 50 1.3759 1.4997 1.3945 1.5019 1.4749 1.4038 1.2505 1.2472 1.2708 1.4719 1.3831 1.0222 1.5596 1.5706 1.5497 1.5417 1.1036 1.1014 1.5301 1.1078 1.1075 1.1097 1.1103 1.5238 1.5303 1.1012 1.1038 1.5296 1.1014 1.1037 1.1046 1.1025 1.1037 1.4179 1.4181 1.1033 1.1027 1.106 1.1033 1.1025 1.1057 1.415 1.094 1.4083 1.0945 1.4117 1.0961 1.4175 1.0959 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 A84 A85 A86 A87 11 12 13 8 8 14 7 7 7 9 9 11 8 8 8 10 10 26 9 9 9 13 13 28 1 1 4 2 2 5 3 3 3 10 10 31 6 6 7 1 1 1 19 19 33 2 2 2 20 20 35 14 14 14 37 37 38 3 3 21 15 15 15 40 40 41 16 16 16 43 43 44 18 18 23 18 18 24 21 21 25 22 22 25 23 23 24 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 16 18 14 30 30 9 11 12 11 12 12 10 26 27 26 27 27 13 28 29 28 29 29 4 8 8 5 8 8 10 31 32 31 32 32 7 17 17 19 33 34 33 34 34 20 35 36 35 36 36 37 38 39 38 39 39 21 22 22 40 41 42 41 42 42 43 44 45 44 45 45 23 46 46 24 47 47 25 48 48 25 49 49 24 50 50 116.3879 116.5415 117.9808 121.4141 116.7446 120.9917 112.7622 107.9872 109.9682 112.37 108.5116 104.9493 112.9475 107.0839 108.2792 110.2076 110.2127 107.9342 112.0388 111.0173 109.9457 108.279 108.0442 107.3531 125.0033 111.8451 123.0816 123.7938 112.2462 123.9575 107.103 109.3122 109.6391 110.9638 110.8928 108.9006 121.8834 122.498 115.6136 110.5306 103.17 108.1911 112.3437 111.8658 110.3286 110.376 103.4398 107.9998 112.5328 111.7133 110.3825 108.8308 109.1858 113.3834 107.3973 108.6534 109.2169 124.4576 115.2922 120.2502 110.8394 110.9122 109.5166 108.8795 108.3708 108.2476 111.1153 110.851 109.4655 108.8564 108.3109 108.1579 119.2554 121.1907 119.5536 119.7595 118.5905 121.6499 120.902 119.1216 119.9764 120.569 119.3788 120.0521 119.2638 120.3651 120.3711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 11 16 16 12 12 12 18 18 18 13 13 14 14 14 30 30 30 8 8 30 30 7 7 7 11 11 11 12 12 12 7 7 9 9 12 12 7 7 9 9 11 11 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 6 6 6 7 7 7 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 36 3 3 22 22 3 3 21 21 18 18 46 46 18 18 47 47 21 21 48 48 22 22 49 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 11 11 15 15 15 12 12 16 16 16 13 13 13 18 18 8 8 8 8 8 8 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 8 19 33 34 5 8 20 35 36 10 31 32 21 22 9 11 12 9 11 12 6 17 6 17 10 26 27 10 26 27 10 26 27 1 4 1 4 1 4 2 5 2 5 2 5 13 28 29 13 28 29 13 28 29 3 31 32 3 31 32 3 31 32 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 23 46 23 46 24 47 24 47 25 48 25 48 25 49 25 49 24 50 24 50 23 50 23 0.7423 177.7693 -84.8334 154.8657 37.9647 -3.4654 177.0963 -84.4643 154.9346 37.9234 179.735 -59.9681 59.3393 -0.6571 179.2966 69.4827 -55.2791 -169.2664 -120.9724 114.2658 0.2785 -3.8762 175.3263 -172.9795 6.223 54.7053 -66.798 177.0486 177.037 55.5338 -60.6196 -67.37 171.1267 54.9733 142.0067 -40.8997 17.011 -165.8953 -100.7151 76.3785 -3.0178 177.545 120.7459 -58.6913 -118.9354 61.6274 -177.458 61.3427 -57.2992 -57.7364 -178.9357 62.4224 61.2875 -59.9118 -178.5537 -66.0127 174.7494 53.5811 56.7525 -62.4854 176.3463 172.7265 53.4886 -67.6797 70.3691 -46.5766 -168.5915 -108.828 134.2262 12.2113 -54.762 66.3085 -174.2804 59.8813 -179.0482 -59.637 -175.3919 -54.3214 65.0898 -56.2154 64.9712 -175.7991 58.7787 179.9653 -60.805 -176.3956 -55.2089 64.0208 179.946 -0.2255 -0.0056 179.823 -179.948 0.1307 0.0078 -179.9135 -0.0162 179.9262 -179.8476 0.0948 0.0115 -179.9584 179.9303 -0.0396 0.0352 179.9825 -179.9066 0.0407 -0.0328 -179.9801 179.9369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 326.19569999999976 AuxInfo=1/0/N:19,20,17,15,16,25,23,24,10,21,22,9,13,14,18,11,12,8,7,6,4,5,1,2,3/E:(1,2)(4,5)(7,8)(10,11)(16,17)(21,22)(23,24)/CRV:6.3,7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:50OOOO1O1O1NCCCC3C3CC3CCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s4s8;s2s5s8;s3s10;s6s7;s1;s2;s14;s3;s15;s16;s18;s18;s21;s22;s23s24;s9;s9;s10;s10;s7;s13;s13;s15;s15;s16;s16;s17;s17;s17;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.549942 0.000000 5.174747 4.690628 0.000000 2.268186 4.023032 6.576303 0.000000 3.416726 2.264783 4.499077 3.470697 0.000000 3.589350 4.748420 5.657898 3.732555 5.321630 0.000000 3.500837 2.588165 5.207152 2.872697 3.619858 2.293248 0.000000 2.392162 2.389445 4.322858 2.471652 2.469374 2.857254 1.474562 0.000000 2.601788 3.281498 3.078670 3.710833 3.164608 2.918519 2.520069 1.542508 0.000000 4.128542 3.264093 2.341452 4.995028 3.830860 3.564478 3.021969 2.561465 1.529358 0.000000 1.359925 3.580980 5.424131 1.205763 2.900842 3.187353 2.441872 1.561296 2.562567 3.939244 0.000000 3.299009 1.371013 4.310396 3.118755 1.203012 4.357396 2.487107 1.548841 2.501749 3.057459 2.488470 0.000000 4.923961 4.640558 1.462576 6.233713 4.873752 4.551102 4.490641 3.907295 2.528429 1.526220 5.087846 4.347584 0.000000 3.945311 3.944111 5.798072 3.498473 4.920178 1.216164 1.407193 2.532803 3.070220 3.517823 3.132733 3.828402 4.783765 0.000000 1.470096 5.836678 6.453811 2.742192 4.468860 4.601305 4.752210 3.781358 4.050806 5.578559 2.425488 4.559551 6.267159 5.055259 0.000000 5.721749 1.469090 5.339691 5.120873 2.729662 6.215652 4.025442 3.775094 4.569927 4.396016 4.802526 2.432466 5.588958 5.375276 6.914561 0.000000 5.368367 4.659549 6.982206 4.515085 6.042549 2.407989 2.438326 3.840745 4.481591 4.643565 4.428281 4.893323 5.903551 1.501726 6.381101 5.946912 0.000000 6.171781 6.014568 1.375167 7.780718 5.637119 6.810102 6.552855 5.626913 4.310943 3.651112 6.606474 5.599590 2.437049 7.067528 7.319332 6.541158 8.259505 0.000000 2.436883 6.032485 6.962761 3.157597 4.271578 5.859554 5.523336 4.420247 4.872496 6.343629 3.085223 4.718795 7.057822 6.110093 1.512213 6.848229 7.392319 7.783706 0.000000 6.095994 2.438394 6.680612 5.032225 3.157699 6.868277 4.599362 4.422415 5.529179 5.649720 5.054675 3.095882 6.924879 5.958646 7.072475 1.511978 6.413962 7.878415 6.791338 0.000000 6.944326 7.125589 2.466584 8.671489 6.877636 7.194648 7.321943 6.523219 5.074629 4.361362 7.472988 6.730778 2.885192 7.603683 8.036723 7.762574 8.745039 1.399995 8.666135 9.131870 0.000000 6.703343 6.396367 2.319621 8.282982 5.715062 7.866581 7.345288 6.275714 5.139885 4.635139 7.157552 5.946571 3.679289 8.044520 7.751095 6.658920 9.267272 1.411879 7.955972 7.913140 2.458041 0.000000 8.086067 8.385883 3.704010 9.911328 7.989376 8.543570 8.695475 7.835095 6.395411 5.743710 8.710906 7.964612 4.283031 8.989705 9.072303 8.914026 10.141843 2.403001 9.616947 10.270867 1.400595 2.807846 0.000000 7.876225 7.776341 3.603790 9.570166 7.020738 9.101175 8.706460 7.625185 6.439288 5.944079 8.438019 7.315429 4.840174 9.352151 8.817648 7.977415 10.580724 2.407777 8.985545 9.211934 2.814776 1.389841 2.423424 0.000000 8.505681 8.675282 4.147710 10.320264 8.058750 9.407579 9.313363 8.320858 6.984721 6.415684 9.144446 8.223870 5.088613 9.779163 9.431537 9.015187 10.980613 2.778468 9.768019 10.313977 2.431886 2.427090 1.395047 1.404282 0.000000 2.531313 4.238774 3.698609 3.845912 4.131564 2.264545 2.815247 2.171539 1.116998 2.184302 2.743299 3.466649 2.854563 2.845063 3.831485 5.600284 4.298338 4.774868 4.942447 6.487076 5.278421 5.749990 6.585052 6.956621 7.323425 0.000000 2.415174 3.724705 2.763617 3.982221 2.918066 3.868047 3.462250 2.176945 1.114182 2.183448 2.789977 2.695727 2.698747 4.110606 3.749453 4.810072 5.551337 3.840804 4.379131 5.731159 4.723528 4.473701 5.934129 5.733395 6.367127 1.775790 0.000000 4.593813 2.565013 2.390076 5.190562 3.361298 4.360097 3.224516 2.743232 2.184091 1.113253 4.226696 2.643548 2.160376 4.047814 6.051419 3.465340 5.036492 3.739043 6.593150 4.830190 4.682233 4.472245 5.999530 5.831885 6.486783 3.108149 2.621138 0.000000 4.654501 3.512447 3.280080 5.213689 4.561135 3.113672 2.772344 2.880793 2.177787 1.108622 4.284894 3.587295 2.165065 2.957075 6.088248 4.721313 3.853256 4.506360 6.982797 5.938712 5.014199 5.590318 6.411689 6.857944 7.214449 2.488173 3.099937 1.772941 0.000000 4.280359 2.166866 5.696591 3.253869 3.678825 3.205198 1.022368 2.130194 3.314215 3.572136 3.077045 2.532378 5.092964 2.123254 5.481728 3.452584 2.589894 7.069133 6.068143 3.901043 7.920756 7.771607 9.288265 9.154531 9.841349 3.776805 4.184077 3.480741 3.281732 0.000000 5.958179 5.185358 2.088783 7.129869 5.746362 5.092817 5.080887 4.741983 3.477093 2.196810 6.026191 5.138851 1.103335 5.259803 7.316416 6.043881 6.176277 2.731362 8.140108 7.459281 2.855224 4.028240 4.200619 5.054960 5.130791 3.735289 3.779647 2.646972 2.409290 5.588599 0.000000 4.691403 5.381390 2.097892 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3.927219 8.314655 8.490746 7.851640 6.843512 2.554796 3.109852 6.157230 7.139687 5.586028 6.759637 5.649126 7.437975 0.000000 5.249372 2.791794 7.392716 4.236038 2.877313 6.728131 4.836657 4.314460 5.507770 6.057248 4.415037 3.024362 7.422014 6.046376 5.907436 2.180714 6.800505 8.698113 5.384609 1.102490 9.882567 8.947264 11.132761 10.312771 11.337503 6.372280 5.461343 5.498709 6.365657 4.446992 8.010432 8.083767 6.883596 6.159514 3.112458 2.517499 6.956912 7.830620 6.508607 5.368439 4.502497 6.254895 1.794132 0.000000 6.900187 3.443549 8.282986 5.806502 4.151527 7.968090 5.837322 5.576189 6.696327 6.898017 5.981382 4.190623 8.253215 7.093035 7.662889 2.165485 7.594568 9.571680 7.167904 1.105704 10.717734 9.836978 11.964127 11.182897 12.186142 7.638672 6.739461 6.155047 7.089386 5.190193 8.640920 9.042989 8.626212 7.891715 2.543623 2.553650 7.802581 8.609677 7.060561 7.100624 6.283260 8.029839 1.790609 1.788254 0.000000 7.112162 7.724880 2.787581 8.639104 7.245626 6.799953 6.868535 6.435367 4.938099 4.114140 7.453852 7.051956 2.594866 7.056247 8.339264 8.679535 7.991994 2.194102 9.262159 9.990196 1.093985 3.457381 2.173960 3.925330 3.443654 4.820837 4.996886 4.638469 4.490855 7.427335 2.368535 2.337983 8.051421 8.938138 8.904054 8.304952 8.977678 7.753747 8.206260 8.851870 9.704192 10.140859 10.442746 9.946913 10.751673 0.000000 6.139007 7.060582 2.560241 8.012600 5.449876 7.867910 7.321700 6.152555 4.915213 4.772851 6.812049 6.045391 4.032567 8.070923 7.123097 7.522081 9.407054 2.166697 7.351516 8.544280 3.440027 1.094521 3.918156 2.190603 3.455594 5.366208 4.094509 4.647708 5.823586 7.807295 4.495299 4.510335 6.890740 8.097796 8.112128 6.734463 10.213320 9.665320 9.560942 6.513580 7.822930 8.167416 9.341224 8.184481 9.094334 4.349715 0.000000 9.047806 10.024543 4.659191 10.830317 9.258098 9.082717 9.291642 8.726936 7.184032 6.495142 9.607898 9.263432 4.967185 9.462371 10.108332 10.865651 10.429366 3.434173 10.948460 12.163360 2.171037 3.920010 1.096130 3.437147 2.177327 7.033799 7.017328 6.903369 6.964095 9.875130 4.727368 4.712227 9.635197 10.804092 11.124651 10.352618 11.390533 10.140303 10.682706 10.409709 11.530113 11.721669 12.710953 12.049538 12.859113 2.488055 5.014214 0.000000 8.331339 9.552060 4.550724 10.365980 7.962157 9.932209 9.659254 8.548982 7.195190 6.956957 9.147081 8.552169 5.870447 10.267488 9.156251 9.995751 11.575351 3.435097 9.413701 11.037586 3.927295 2.167551 3.436480 1.095865 2.183165 7.442949 6.433680 6.936700 7.914403 10.192451 6.098287 6.109176 8.711794 10.145253 10.531284 9.171050 12.414035 11.691234 11.781851 8.536752 10.026207 10.087945 11.853632 10.672113 11.540026 5.021193 2.520296 4.346659 0.000000 9.575780 10.806348 5.328438 11.585730 9.571988 10.444687 10.480449 9.613608 8.102280 7.630907 10.335775 9.898515 6.225987 10.852526 10.477293 11.440995 12.011714 3.928116 11.035442 12.632424 3.450758 3.446141 2.180574 2.185888 1.095025 8.116146 7.602014 7.828701 8.369584 11.061384 6.191709 6.191369 9.938385 11.345679 11.837101 10.735767 12.922646 11.895987 12.260724 10.300011 11.690440 11.720771 13.339626 12.380718 13.220968 4.345305 4.364022 2.512936 2.519978 0.000000 0.2731698 0.1016148 0.1015051 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= 283 283 283 285 286 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20100 NPrTT= 102075 LenC2= 16474 LenP2D= 49406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 9.78D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 284 285 286 286 286 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1204.89779837206 -1204.76718231571 0.130616056352 -1205.26022052207 -0.493038206364 -1205.26521227117 -0.004991749098 -1205.42753774410 -0.162325472929 -1205.48587263775 -0.058334893647 -1205.48705524163 -0.001182603883 -1205.48765712142 -0.000601879784 -1205.48769246097 -0.000035339559 -1205.48771077290 -0.000018311930 -1205.48771252043 -0.000001747530 -1205.48770751532 0.000005005114 -1205.48771600632 -0.000008490996 -1205.48771618855 -0.000000182233 -1205.48771619443 -0.000000005879 -1205.48771619475 -0.000000000322 -1205.48771619477 -0.000000000017 -1205.48771619488 -0.000000000114 -1205.48771619 18 1.200984992606e+03 -7.393478381100e+03 2.699195422497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 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. -6.25475374e-01 -1.05000203e+00 -1.93023177e-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 47 48 49 50 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015041120 -0.002653315 0.001462760 -0.006276107 -0.008622228 0.015847456 -0.010251201 0.001762883 -0.000427990 -0.066892506 0.014918777 -0.005580226 0.021381972 0.035165450 -0.056113285 0.043930316 0.048050787 0.034737951 -0.000341005 -0.003899163 0.003595514 -0.007014755 0.007258397 0.002608497 0.014861356 0.010158231 0.004132711 -0.006386867 -0.007018182 0.007894745 0.053219515 -0.021714827 0.005540474 -0.015266910 -0.018705566 0.055313183 -0.005787691 -0.005140717 -0.007788316 -0.035489519 -0.039986975 -0.048051538 0.007399376 0.004072091 0.006906247 0.004116459 -0.010984390 0.001387009 -0.010215561 -0.004545128 0.015626950 -0.003682037 0.000479837 -0.012082857 -0.005017926 0.001307822 -0.011043060 -0.007073546 0.006217668 -0.008170634 -0.000293521 0.000069844 0.003382772 0.001402779 -0.000081843 0.001648118 0.007599268 -0.000284337 0.007782681 0.004956833 0.000159787 -0.011012061 0.009853299 0.000010238 -0.003482163 -0.002711071 -0.006356097 -0.007634364 -0.005177157 -0.005271249 0.001426787 0.005001200 0.000890793 0.004486808 -0.000056317 0.001980860 0.000009582 0.001080448 -0.000609110 0.002948720 0.000171179 -0.001632730 0.004696375 -0.001168579 0.001800082 0.005063148 -0.004701389 0.006186009 -0.001618295 -0.000083361 0.002527763 -0.000654418 -0.000329854 -0.000739878 -0.007807905 -0.001593959 -0.001496484 -0.001570907 -0.002722217 0.001127406 -0.003333601 0.001935087 0.001221081 -0.001631373 0.000887502 -0.004746925 -0.003506793 0.004376272 -0.000731975 0.000275500 -0.002021001 -0.000297084 0.001383475 0.000372374 0.006327014 0.000788843 -0.002548950 -0.002476689 0.004211832 0.001956310 0.000679729 -0.000472410 0.000044669 -0.004294344 -0.003525499 -0.002526418 -0.000230879 0.006749568 -0.004149212 0.000113337 -0.002069173 0.003019768 -0.000089315 0.002919027 0.001138446 0.000129204 -0.004044115 0.006033086 -0.000005659 -0.001205752 0.066892506 0.014343599 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1205.51289155776 -1205.51289412979 -0.000002572031 -1205.51304712344 -0.000152993642 -1205.51304677737 0.000000346064 -1205.51304790661 -0.000001129235 -1205.51305151132 -0.000003604707 -1205.51305216211 -0.000000650797 -1205.51305216981 -0.000000007701 -1205.51305217025 -0.000000000435 -1205.51305217035 -0.000000000097 -1205.51305217039 -0.000000000043 -1205.51305217 11 1.199758508151e+03 -7.321060864399e+03 2.663808902317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13240 0.85925 0.95263 0.89836 1.17734 1.00290 1.23712 0.34333 0.18200 0.45369 1.13239 0.85930 0.94704 0.89955 1.16047 1.11225 1.14600 0.36566 0.30409 0.37410 1.13233 0.85935 0.94325 0.91266 1.01441 1.28675 1.12933 0.23013 0.44840 0.31922 1.13253 0.85913 0.97526 0.85743 1.06486 1.27973 1.03372 0.23516 0.41371 0.37974 1.13254 0.85912 0.97752 0.85627 1.10539 1.15971 1.11055 0.37232 0.39329 0.23861 1.13251 0.85920 0.97048 0.87076 1.07215 1.03093 1.27627 0.34537 0.27941 0.43522 1.15916 0.83106 0.81854 0.75829 1.08619 1.06753 0.96081 0.35055 0.31530 0.10222 1.17438 0.81373 0.72686 0.62705 0.89990 0.85651 0.80457 -0.02307 -0.01520 -0.02910 1.17426 0.81412 0.72312 0.66117 0.81550 0.88889 0.96700 0.05184 0.08233 0.23705 1.17425 0.81412 0.72057 0.65252 0.86159 0.88382 0.92888 0.06113 0.12988 0.18002 1.17462 0.81379 0.79931 0.26855 0.82963 0.87317 0.72880 0.07156 0.05361 0.15896 1.17462 0.81375 0.79796 0.29725 0.75442 0.77140 0.90982 0.11833 0.11044 0.08676 1.17442 0.81412 0.74385 0.64240 0.86794 0.93772 0.77496 0.09079 0.17922 0.09789 1.17457 0.81418 0.79617 0.23586 0.80103 0.81301 0.85829 0.10099 0.06850 0.08391 1.17445 0.81417 0.75249 0.60780 0.97490 0.66342 0.93302 0.17664 0.06581 0.09185 1.17446 0.81417 0.75255 0.60968 0.92503 0.88766 0.75473 0.10405 0.14067 0.09476 1.17419 0.81432 0.72574 0.71983 0.91196 0.91399 0.91350 0.20958 0.20083 0.20438 1.17447 0.81405 0.77874 0.28780 0.76161 0.82228 0.94489 -0.03877 0.16135 -0.08495 1.17422 0.81440 0.72774 0.67646 0.93470 0.92370 0.86168 0.22916 0.20706 0.11649 1.17422 0.81440 0.72779 0.67702 0.88410 0.91866 0.91868 0.14721 0.19704 0.19696 1.17432 0.81419 0.74753 0.51881 0.91532 0.81524 0.90675 0.00901 0.27605 0.17262 1.17435 0.81413 0.74999 0.54822 0.92612 0.79841 0.90204 0.07260 0.23796 0.16105 1.17442 0.81412 0.75455 0.53422 0.91503 0.77140 0.91321 0.04121 0.22521 0.08139 1.17443 0.81417 0.75730 0.51257 0.91390 0.77067 0.91523 -0.01411 0.23408 0.12015 1.17439 0.81421 0.75221 0.52671 0.93362 0.78919 0.88918 0.14817 0.22533 0.00577 0.50792 0.24039 0.50752 0.21486 0.51230 0.26742 0.51016 0.28160 0.48364 0.16838 0.51504 0.26960 0.51307 0.27706 0.51575 0.25762 0.51014 0.25119 0.51572 0.25913 0.50988 0.24807 0.50302 0.23810 0.50452 0.24405 0.51036 0.27402 0.50793 0.25694 0.50851 0.24246 0.50703 0.27710 0.50814 0.26084 0.50784 0.23718 0.50631 0.27277 0.51722 0.23444 0.51184 0.23718 0.51635 0.26215 0.51614 0.25833 0.51592 0.25781 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 47 48 49 50 O O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.239015 -0.300852 -0.275821 -0.231268 -0.205315 -0.272317 -0.449657 0.164357 -0.415285 -0.406773 0.227977 0.165246 -0.323312 0.253481 -0.254551 -0.257777 -0.788312 0.378530 -0.665616 -0.656092 -0.349848 -0.384866 -0.224758 -0.198402 -0.258781 0.251695 0.277613 0.220281 0.208236 0.347980 0.215364 0.209872 0.226630 0.238668 0.225152 0.242052 0.258877 0.251428 0.215624 0.235127 0.249024 0.215865 0.231017 0.254985 0.220917 0.248347 0.250975 0.221498 0.225533 0.226265 0.00000 -8.15341086e-01 -1.31239012e+00 -2.66621320e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0724 -3.3358 -0.6777 3.9851 -137.2433 -134.4469 -144.9378 13.3225 7.4236 -9.7539 1.6327 4.4291 -6.0618 13.3225 7.4236 -9.7539 8.6176 90.7009 -38.8006 -47.3760 -47.0181 -20.1829 -12.7206 -29.7143 -26.6325 -17.1527 -9780.6991 -2539.5858 -2556.1826 930.3773 150.2065 777.3297 -15.3215 97.0019 -54.1381 -2300.6980 -1897.1123 -891.8943 -66.2493 154.7774 329.9779 0 -1205.5130522 6.368E-9 8.747E-6 1.2138473,3.2929372,-4.5067844,9.9049329,5.5192955,-7.251777 C01 [X(C18H25N1O6)] -0.8153411 -1.3123901 -0.2666213 @ -0.000008965 0.000011016 -0.000002227 -0.000004124 -0.000000697 0.000024937 -0.000002973 -0.000020820 -0.000003664 -0.000014471 0.000000533 -0.000000304 0.000009841 0.000010928 -0.000007017 -0.000013140 -0.000004081 -0.000007667 -0.000026592 0.000000026 -0.000009658 -0.000020263 0.000034350 -0.000020135 0.000006123 -0.000030745 0.000013882 -0.000003548 0.000000983 0.000002504 0.000019933 -0.000015701 0.000000497 -0.000002985 -0.000002556 0.000019641 0.000004167 0.000013937 -0.000005837 0.000028996 -0.000018977 0.000011057 0.000000894 -0.000011002 0.000003979 0.000001860 -0.000007784 -0.000001886 0.000005143 -0.000005432 -0.000033715 0.000003099 0.000017084 -0.000000638 0.000002728 -0.000004334 -0.000003382 0.000005209 0.000002223 0.000006039 -0.000002124 -0.000001656 -0.000002007 -0.000001129 0.000004877 0.000002249 0.000002482 0.000002238 -0.000001022 0.000000763 0.000001363 -0.000004323 0.000001731 0.000003002 0.000000284 0.000005541 0.000004106 -0.000003457 0.000004580 0.000007013 -0.000000966 0.000001688 0.000004877 -0.000000819 -0.000000076 -0.000000931 -0.000003633 0.000008426 -0.000012392 0.000001169 -0.000001462 0.000000280 0.000003669 0.000005125 0.000000174 0.000002677 0.000000591 0.000000523 -0.000001149 -0.000001036 0.000003879 -0.000001834 0.000000771 -0.000003444 0.000000274 -0.000000876 -0.000000792 0.000000966 -0.000002753 0.000007015 0.000009212 0.000002016 0.000005907 0.000003646 -0.000003716 0.000000077 0.000006086 -0.000002844 0.000003912 -0.000001061 -0.000000669 -0.000004485 0.000000018 -0.000007758 0.000000080 0.000003998 -0.000000057 -0.000002363 0.000000375 -0.000001801 -0.000001828 0.000000453 0.000000477 -0.000005863 0.000000098 -0.000000616 0.000001976 0.000001529 -0.000000319 0.000002809 -0.000000689 0.000000871 0.000003526 -0.000000141 0.000000276 0.000003119 -0.000000878 0.000000967 0.000004047 -0.000001130 326.19569999999976 AuxInfo=1/0/N:19,20,17,15,16,25,23,24,10,21,22,9,13,14,18,11,12,8,7,6,4,5,1,2,3/E:(1,2)(4,5)(7,8)(10,11)(16,17)(21,22)(23,24)/CRV:6.3,7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:50OOOO1O1O1NCCCC3C3CC3CCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s4s8;s2s5s8;s3s10;s6s7;s1;s2;s14;s3;s15;s16;s18;s18;s21;s22;s23s24;s9;s9;s10;s10;s7;s13;s13;s15;s15;s16;s16;s17;s17;s17;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000233193 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H25NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.19569999999976 0 1 AuxInfo=1/0/N:19,20,17,15,16,25,23,24,10,21,22,9,13,14,18,11,12,8,7,6,4,5,1,2,3/E:(1,2)(4,5)(7,8)(10,11)(16,17)(21,22)(23,24)/CRV:6.3,7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:50OOOO1O1O1NCCCC3C3CC3CCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s4s8;s2s5s8;s3s10;s6s7;s1;s2;s14;s3;s15;s16;s18;s18;s21;s22;s23s24;s9;s9;s10;s10;s7;s13;s13;s15;s15;s16;s16;s17;s17;s17;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10926.inp" -scrdir="/scratch/" chk=000233193-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 000233193 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000211 0.000049 0.101044 0.024432 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.341098e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2251.9803871242 300 700 300 94 94 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 50 50 50 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 0 0 0 0 326.19569999999976 AuxInfo=1/0/N:19,20,17,15,16,25,23,24,10,21,22,9,13,14,18,11,12,8,7,6,4,5,1,2,3/E:(1,2)(4,5)(7,8)(10,11)(16,17)(21,22)(23,24)/CRV:6.3,7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:50OOOO1O1O1NCCCC3C3CC3CCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s4s8;s2s5s8;s3s10;s6s7;s1;s2;s14;s3;s15;s16;s18;s18;s21;s22;s23s24;s9;s9;s10;s10;s7;s13;s13;s15;s15;s16;s16;s17;s17;s17;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.517446 0.000000 5.079804 5.526289 0.000000 2.330360 3.752245 6.637461 0.000000 3.365448 2.331326 4.606829 3.671796 0.000000 3.450399 4.831823 5.790818 3.262615 5.270063 0.000000 3.584075 2.582948 5.266295 2.858627 3.660773 2.320401 0.000000 2.442918 2.445941 4.406470 2.484837 2.473167 2.828106 1.471927 0.000000 2.711053 3.524772 2.975764 3.769928 3.030402 3.140168 2.524897 1.559553 0.000000 4.246238 3.659266 2.417432 5.039736 3.671845 3.980195 3.014110 2.585352 1.541731 0.000000 1.375870 3.468146 5.417295 1.250486 2.985223 2.877674 2.461916 1.570572 2.600637 3.981481 0.000000 3.278046 1.394512 4.666321 3.104608 1.247239 4.333818 2.475110 1.549721 2.523596 3.099410 2.474685 0.000000 5.079157 5.141100 1.474913 6.296836 4.826719 4.877097 4.427564 3.945069 2.547255 1.530103 5.145958 4.493061 0.000000 3.926469 3.944982 5.893175 3.200729 4.899151 1.270752 1.383053 2.490293 3.176506 3.726314 2.964239 3.781856 4.889282 0.000000 1.499674 5.724178 6.386579 2.778134 4.477666 4.355046 4.830412 3.839779 4.197005 5.736384 2.444615 4.541878 6.485896 4.982154 0.000000 5.637234 1.501945 6.344405 4.855883 2.777332 6.323396 4.076518 3.840242 4.797352 4.796995 4.689406 2.464209 6.166584 5.423507 6.724990 0.000000 5.397232 4.673229 7.107671 4.287314 6.103353 2.453091 2.461118 3.846731 4.578785 4.818046 4.339625 4.899389 5.947977 1.523839 6.347382 6.033503 0.000000 6.151393 6.918293 1.403766 7.900501 5.885478 6.895841 6.607127 5.756873 4.273092 3.738438 6.659823 6.043840 2.467534 7.121971 7.331332 7.675046 8.315353 0.000000 2.490127 5.907383 7.017839 3.323269 4.362373 5.652878 5.654290 4.536890 5.043934 6.516738 3.204076 4.750587 7.330052 6.069531 1.530343 6.605844 7.398272 7.961925 0.000000 5.894732 2.489010 7.554277 4.740893 3.345905 6.871733 4.775354 4.524834 5.726829 6.032470 4.913217 3.214071 7.442685 6.018629 6.701344 1.529565 6.579871 8.887750 6.338757 0.000000 7.089235 7.878378 2.496703 8.792673 7.099924 7.297034 7.265032 6.623806 5.093885 4.403370 7.565401 7.096991 2.901128 7.581542 8.259677 8.728232 8.643312 1.417946 9.052308 10.003192 0.000000 6.577834 7.544373 2.383819 8.475059 6.151863 7.902734 7.536477 6.496209 5.107343 4.790288 7.239821 6.577807 3.738861 8.157449 7.609414 8.124179 9.437365 1.418112 8.020305 9.240520 2.459189 0.000000 8.247709 9.234189 3.762067 10.077404 8.323091 8.594595 8.662999 7.976472 6.436061 5.809865 8.838487 8.418468 4.315161 8.949096 9.314155 10.023213 10.012604 2.444153 10.064209 11.288010 1.415005 2.823893 0.000000 7.811805 8.948094 3.686460 9.798822 7.532247 9.106595 8.885494 7.867044 6.442622 6.102371 8.559019 7.984198 4.910727 9.433906 8.743245 9.500853 10.696008 2.444737 9.150356 10.618018 2.831444 1.408251 2.441064 0.000000 8.577969 9.719210 4.233725 10.540859 8.522588 9.425335 9.396182 8.531977 7.023915 6.541560 9.290387 8.817424 5.152925 9.797166 9.542297 10.379007 10.965212 2.833092 10.119441 11.576236 2.459058 2.454194 1.411712 1.417536 0.000000 2.675102 4.417858 3.377943 3.890585 4.006579 2.508082 2.800934 2.158986 1.103550 2.184067 2.765113 3.461181 2.784112 2.943585 4.022936 5.778248 4.370894 4.482115 5.145233 6.624654 5.085165 5.408643 6.385382 6.640305 7.071673 0.000000 2.504726 3.922900 2.653643 4.058195 2.708936 4.011819 3.448860 2.173231 1.101443 2.182553 2.824285 2.689786 2.811325 4.169036 3.906089 4.983190 5.615590 3.874829 4.556115 5.836051 4.913791 4.443293 6.159187 5.789784 6.539435 1.783134 0.000000 4.688654 3.169864 2.609569 5.322368 3.212728 4.816503 3.374234 2.862690 2.197521 1.107754 4.331374 2.779638 2.152110 4.370909 6.175775 4.047919 5.376214 3.950221 6.726917 5.395661 4.785609 4.817501 6.145299 6.166005 6.741699 3.109119 2.538981 0.000000 4.762681 3.720552 3.370930 5.158402 4.336517 3.632500 2.658481 2.814176 2.183700 1.107538 4.261279 3.494618 2.148882 3.182507 6.231974 4.955162 4.017852 4.582132 7.118844 6.199021 5.002449 5.751005 6.414185 7.005516 7.298880 2.539980 3.097454 1.784830 0.000000 4.390730 2.059034 5.777507 3.341796 3.766966 3.235521 1.022214 2.136749 3.268112 3.451582 3.166574 2.520510 4.936533 2.100881 5.602773 3.451935 2.618672 7.149586 6.252695 4.176284 7.830513 8.062537 9.241310 9.432381 9.969644 3.723328 4.128496 3.537291 3.000854 0.000000 6.135587 5.598764 2.118834 7.186388 5.560240 5.627173 5.038182 4.764043 3.513372 2.188086 6.088385 5.178440 1.109726 5.498109 7.564914 6.515041 6.352411 2.754396 8.388514 7.900536 2.853001 4.069140 4.203080 5.098862 5.163614 3.782128 3.845935 2.519299 2.457245 5.394216 0.000000 5.030495 5.805322 2.123383 6.365552 5.477498 4.511331 4.613967 4.219275 2.762406 2.187587 5.220038 5.078688 1.110253 4.769043 6.340605 6.969808 5.830789 2.755275 7.363444 8.162276 2.839910 4.078997 4.193906 5.106393 5.163559 2.539407 3.105462 3.086856 2.550295 5.279033 1.806200 0.000000 2.052848 6.541889 6.303885 3.771706 5.165365 4.699349 5.489328 4.472695 4.472701 5.985242 3.262050 5.286804 6.489932 5.518643 1.101197 7.581314 6.918692 7.075106 2.199066 7.672345 7.926282 7.299786 8.872871 8.318980 9.060447 4.124186 4.086140 6.526361 6.539395 6.348753 7.594291 6.212086 0.000000 2.121543 5.948366 7.134532 2.478480 5.087754 4.057736 4.782584 4.090936 4.671259 6.191900 2.571301 4.933176 7.039824 4.712181 1.103798 7.018296 5.928060 8.129795 2.195118 6.893452 8.970222 8.527838 10.069214 9.676154 10.400255 4.382098 4.613217 6.693884 6.513941 5.540203 8.087990 6.826243 1.809846 0.000000 6.516187 2.058628 6.775420 5.632648 3.763712 6.737581 4.420793 4.483573 5.373268 5.105083 5.493480 3.285520 6.448773 5.707482 7.665796 1.101421 6.080845 8.086786 7.642601 2.200883 9.036629 8.630347 10.341323 9.985965 10.778816 6.327477 5.696753 4.317359 5.081399 3.624011 6.626993 7.285442 8.510505 7.899471 0.000000 5.692533 2.121000 5.841596 5.338135 2.453801 6.776647 4.617839 4.084961 4.754187 4.683094 4.970674 2.583430 5.893957 5.999834 6.805465 1.103747 6.773624 7.097673 6.592904 2.192489 8.232439 7.402567 9.459382 8.747495 9.698753 5.816893 4.731599 3.794753 5.053011 4.155379 6.234071 6.785090 7.574855 7.261698 1.810580 0.000000 5.632483 5.185762 8.007385 4.195970 6.581091 2.838734 3.103524 4.394620 5.311943 5.754132 4.540774 5.412346 6.919800 2.151487 6.361005 6.481948 1.104619 9.227857 7.376032 6.789421 9.599851 10.297654 10.959712 11.566646 11.877734 5.063774 6.278505 6.290371 5.037490 3.228118 7.393097 6.767777 6.991014 5.770965 6.579785 7.301806 0.000000 5.996880 5.567911 7.263055 5.174265 6.909060 2.701458 3.259079 4.559791 4.988563 5.082299 5.099816 5.726081 5.988486 2.154483 6.948509 6.949102 1.102494 8.360442 8.125211 7.602635 8.507759 9.571977 9.832889 10.756012 10.883497 4.608788 6.059456 5.769339 4.188241 3.520765 6.305956 5.722605 7.383852 6.533524 6.945804 7.627390 1.778745 0.000000 5.954930 4.281442 7.246740 4.723773 6.052875 3.361162 2.581541 4.053379 4.865064 4.855603 4.788226 4.807982 6.073539 2.207977 7.002866 5.508960 1.103678 8.498015 7.913941 6.118975 8.857694 9.618939 10.250537 10.905552 11.200471 4.880529 5.903692 5.220079 3.981595 2.308894 6.342488 6.133123 7.649544 6.658017 5.382852 6.314024 1.793923 1.798500 0.000000 2.713128 5.913821 6.490927 3.980408 4.025739 6.126825 5.938599 4.646385 4.927061 6.313009 3.585112 4.665546 7.007319 6.507661 2.181846 6.496200 7.911935 7.355683 1.103275 6.344386 8.527043 7.258497 9.472849 8.354545 9.407294 5.156025 4.229530 6.427533 7.056015 6.518113 8.054999 7.126796 2.555201 3.108925 7.561880 6.299856 8.021579 8.620227 8.360139 0.000000 2.805830 5.341834 7.351616 2.846874 4.020524 5.681658 5.357705 4.351479 5.165882 6.572108 3.033681 4.351719 7.572109 5.887161 2.182294 5.926583 7.108570 8.417935 1.102652 5.474199 9.543155 8.532542 10.634083 9.740021 10.734094 5.406694 4.797498 6.670250 7.094510 5.806954 8.577866 7.710032 3.111876 2.516306 6.961502 6.016796 7.023908 7.944225 7.520005 1.794532 0.000000 3.443363 6.966140 7.979728 4.149484 5.442677 6.434429 6.641892 5.591494 6.075298 7.569383 4.186589 5.843274 8.323503 6.941942 2.167009 7.627029 8.222716 8.843576 1.105951 7.245383 9.906593 8.834263 10.851363 9.885970 10.852734 6.080117 5.580948 7.815417 8.160161 7.252211 9.399002 8.287855 2.534932 2.564520 8.669033 7.625982 8.102877 8.925437 8.797799 1.791495 1.789600 0.000000 6.086078 2.726229 8.139257 4.543739 4.027297 6.647938 4.615278 4.657730 6.022620 6.374569 4.947019 3.613579 7.857814 5.719650 6.828576 2.184629 6.079074 9.512435 6.576511 1.103264 10.552546 9.977606 11.882864 11.373907 12.266261 6.809654 6.288503 5.864541 6.374752 3.927219 8.314656 8.490747 7.851640 6.843513 2.554795 3.109852 6.157231 7.139687 5.586028 6.759637 5.649126 7.437976 0.000000 5.249372 2.791794 7.392716 4.236038 2.877313 6.728132 4.836657 4.314460 5.507770 6.057248 4.415037 3.024362 7.422013 6.046376 5.907436 2.180714 6.800505 8.698113 5.384608 1.102491 9.882567 8.947264 11.132761 10.312771 11.337502 6.372280 5.461343 5.498708 6.365658 4.446992 8.010432 8.083767 6.883596 6.159514 3.112459 2.517499 6.956913 7.830620 6.508608 5.368439 4.502497 6.254895 1.794133 0.000000 6.900187 3.443549 8.282986 5.806502 4.151527 7.968091 5.837322 5.576189 6.696327 6.898017 5.981381 4.190623 8.253215 7.093035 7.662889 2.165486 7.594568 9.571680 7.167904 1.105703 10.717734 9.836978 11.964128 11.182897 12.186142 7.638672 6.739462 6.155047 7.089387 5.190192 8.640921 9.042989 8.626212 7.891715 2.543624 2.553651 7.802581 8.609677 7.060561 7.100623 6.283259 8.029839 1.790609 1.788254 0.000000 7.112162 7.724880 2.787580 8.639104 7.245626 6.799953 6.868536 6.435366 4.938099 4.114140 7.453853 7.051956 2.594866 7.056247 8.339264 8.679535 7.991994 2.194101 9.262159 9.990196 1.093984 3.457380 2.173960 3.925329 3.443653 4.820837 4.996885 4.638469 4.490855 7.427335 2.368535 2.337983 8.051421 8.938138 8.904054 8.304952 8.977678 7.753747 8.206260 8.851870 9.704192 10.140859 10.442747 9.946913 10.751673 0.000000 6.139008 7.060582 2.560241 8.012600 5.449877 7.867910 7.321700 6.152556 4.915213 4.772851 6.812050 6.045391 4.032567 8.070923 7.123097 7.522081 9.407055 2.166697 7.351516 8.544281 3.440027 1.094522 3.918156 2.190603 3.455594 5.366208 4.094509 4.647708 5.823587 7.807295 4.495300 4.510334 6.890740 8.097797 8.112128 6.734463 10.213321 9.665320 9.560942 6.513580 7.822930 8.167417 9.341224 8.184481 9.094334 4.349715 0.000000 9.047806 10.024543 4.659191 10.830317 9.258098 9.082716 9.291642 8.726936 7.184032 6.495142 9.607898 9.263433 4.967186 9.462371 10.108332 10.865651 10.429366 3.434173 10.948460 12.163360 2.171037 3.920010 1.096130 3.437147 2.177327 7.033800 7.017328 6.903369 6.964095 9.875130 4.727368 4.712227 9.635197 10.804093 11.124651 10.352618 11.390533 10.140303 10.682706 10.409709 11.530113 11.721670 12.710953 12.049538 12.859113 2.488055 5.014214 0.000000 8.331339 9.552060 4.550724 10.365980 7.962157 9.932209 9.659254 8.548981 7.195190 6.956957 9.147081 8.552169 5.870447 10.267487 9.156251 9.995751 11.575351 3.435097 9.413701 11.037586 3.927295 2.167551 3.436479 1.095865 2.183164 7.442950 6.433679 6.936699 7.914403 10.192451 6.098287 6.109175 8.711794 10.145253 10.531284 9.171049 12.414034 11.691234 11.781851 8.536752 10.026206 10.087946 11.853632 10.672112 11.540026 5.021193 2.520295 4.346660 0.000000 9.575781 10.806348 5.328438 11.585730 9.571988 10.444687 10.480449 9.613608 8.102280 7.630907 10.335775 9.898515 6.225987 10.852526 10.477293 11.440995 12.011714 3.928116 11.035441 12.632425 3.450758 3.446141 2.180573 2.185888 1.095025 8.116147 7.602013 7.828701 8.369584 11.061384 6.191709 6.191368 9.938385 11.345679 11.837101 10.735767 12.922646 11.895987 12.260724 10.300011 11.690440 11.720771 13.339627 12.380718 13.220969 4.345304 4.364023 2.512936 2.519978 0.000000 C18H25NO6 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 0 0 0 0 326.19569999999976 AuxInfo=1/0/N:19,20,17,15,16,25,23,24,10,21,22,9,13,14,18,11,12,8,7,6,4,5,1,2,3/E:(1,2)(4,5)(7,8)(10,11)(16,17)(21,22)(23,24)/CRV:6.3,7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:50OOOO1O1O1NCCCC3C3CC3CCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s4s8;s2s5s8;s3s10;s6s7;s1;s2;s14;s3;s15;s16;s18;s18;s21;s22;s23s24;s9;s9;s10;s10;s7;s13;s13;s15;s15;s16;s16;s17;s17;s17;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2731698 0.1016147 0.1015051 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= 20100 NPrTT= 102075 LenC2= 16474 LenP2D= 49406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 9.78D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 286 286 286 286 286 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1204.91594769084 -1204.62526450817 0.290683182675 -1205.25113038157 -0.625865873407 -1205.28909034810 -0.037959966532 -1205.49432083482 -0.205230486714 -1205.50968758346 -0.015366748640 -1205.51233788032 -0.002650296860 -1205.51286182139 -0.000523941066 -1205.51291646205 -0.000054640661 -1205.51292213389 -0.000005671845 -1205.51306137932 -0.000139245431 -1205.51306574849 -0.000004369168 -1205.51306365809 0.000002090405 -1205.51306631901 -0.000002660929 -1205.51306640884 -0.000000089822 -1205.51306641315 -0.000000004311 -1205.51306641342 -0.000000000274 -1205.51306641339 0.000000000029 -1205.51306641346 -0.000000000065 -1205.51306641 19 1.199758439795e+03 -7.321060543252e+03 2.663808649920e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292750 IEndB= 292750 NGot= 939524096 MDV= 939338287 LenX= 939338287 LenY= 939247846 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523292 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= 680000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 3.45D+02 8.84D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 2.01D+02 3.49D+00. 150 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 4.24D-01 7.00D-02. 150 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 1.67D-04 6.62D-04. 91 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 2.53D-08 1.45D-05. 6 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 2.73D-12 1.16D-07. 2 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 1.42D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 699 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.173 -22.701 212.916 9.525 16.925 193.989 415.599 -56.324 368.591 26.187 43.537 334.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7358.800S 2017-12-14T19:10:13.000+01:00 -18.82715 -18.80512 -18.78397 -18.77740 -18.75853 -18.73119 -14.02909 -10.04811 -10.03139 -10.00259 -9.98455 -9.97275 -9.95832 -9.95330 -9.95273 -9.90429 -9.90374 -9.90276 -9.90225 -9.90175 -9.90119 -9.89671 -9.89582 -9.89553 -9.88947 -1.02764 -1.00908 -0.96053 -0.95045 -0.94642 -0.93064 -0.85386 -0.76816 -0.74294 -0.71755 -0.70713 -0.69136 -0.67228 -0.66532 -0.65388 -0.61950 -0.60546 -0.58252 -0.55630 -0.54245 -0.53474 -0.52257 -0.51438 -0.50246 -0.49098 -0.47999 -0.46531 -0.43701 -0.43562 -0.43322 -0.42447 -0.41432 -0.41335 -0.41078 -0.40636 -0.40201 -0.39399 -0.39139 -0.39089 -0.38011 -0.37635 -0.37057 -0.36339 -0.35719 -0.35493 -0.35082 -0.34402 -0.34025 -0.33999 -0.33361 -0.32653 -0.32027 -0.31895 -0.31268 -0.31078 -0.30719 -0.30475 -0.29955 -0.28746 -0.27588 -0.27238 -0.26911 -0.25494 -0.24544 -0.22932 -0.22167 -0.22075 -0.20202 -0.18752 -0.06957 -0.04196 -0.03288 -0.02117 -0.02005 0.02816 0.05403 0.05842 0.06803 0.08417 0.08456 0.09293 0.09361 0.10215 0.10693 0.10873 0.11060 0.11996 0.12323 0.12918 0.13572 0.13780 0.14341 0.14665 0.14715 0.15119 0.15530 0.15871 0.16083 0.16307 0.16400 0.16574 0.17153 0.17405 0.17694 0.18091 0.18241 0.18678 0.19007 0.19555 0.19786 0.20333 0.21335 0.22130 0.22552 0.22909 0.23907 0.24221 0.24564 0.24974 0.25243 0.25927 0.26226 0.26635 0.26973 0.27366 0.27719 0.28022 0.28228 0.28361 0.29330 0.29649 0.30654 0.30892 0.31254 0.31299 0.32462 0.33761 0.33962 0.34218 0.35109 0.36462 0.36658 0.36898 0.37620 0.37791 0.38234 0.39137 0.39737 0.40276 0.40648 0.40865 0.41819 0.41997 0.42488 0.42783 0.43817 0.44566 0.44775 0.45874 0.46134 0.47173 0.47570 0.48559 0.48956 0.49371 0.50252 0.50912 0.52044 0.52426 0.55128 0.55898 0.57016 0.58835 0.59258 0.60792 0.62294 0.63463 0.64070 0.65018 0.66156 0.66458 0.69374 0.71490 0.71987 0.73991 0.75360 0.76599 0.78239 0.79678 0.80552 0.81859 0.83070 0.84127 0.85016 0.85641 0.86608 0.87179 0.87483 0.88535 0.88989 0.89932 0.90912 0.91870 0.92492 0.93059 0.94489 0.95811 0.97579 0.98784 0.99599 1.00473 1.01001 1.01765 1.03970 1.05115 1.05326 1.06738 1.07572 1.08054 1.08526 1.09171 1.10204 1.11419 1.11576 1.11995 1.13024 1.13785 1.14494 1.16431 1.17809 1.18640 1.20517 1.22594 1.24638 1.25798 1.29386 1.30588 1.31015 1.32849 1.36754 1.39765 1.48943 1.49320 1.53509 1.67578 1.71494 1.74617 1.77689 1.81351 1.82315 22.28679 22.37621 22.42676 22.47409 22.49382 22.52413 22.53638 22.53645 22.55910 22.60076 22.61241 22.61701 22.63446 22.64179 22.66993 22.68020 22.69711 22.77535 31.53102 41.49410 41.51581 41.56258 41.56667 41.57589 41.58729 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 47 48 49 50 O O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.239064 -0.300797 -0.275788 -0.231314 -0.205289 -0.272294 -0.449603 0.163884 -0.415050 -0.406658 0.228111 0.165355 -0.323274 0.253430 -0.254474 -0.257956 -0.788342 0.378403 -0.665513 -0.655872 -0.350017 -0.384740 -0.224667 -0.198453 -0.258778 0.251674 0.277587 0.220263 0.208215 0.347967 0.215328 0.209881 0.226598 0.238638 0.225163 0.242099 0.258887 0.251449 0.215638 0.235100 0.248985 0.215838 0.230956 0.254938 0.220893 0.248416 0.250958 0.221467 0.225562 0.226259 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O O N C C C C C C C C C C C C C C C C C C -0.239064 -0.300797 -0.275788 -0.231314 -0.205289 -0.272294 -0.101637 0.163884 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.3948 15.9597 22.0936 29.2730 32.4483 40.7558 46.1682 58.1430 65.2264 72.4680 81.8493 93.2043 99.1609 101.0229 106.7823 136.3010 144.2200 173.7774 192.7208 198.1984 227.6943 231.6457 240.0459 258.6539 281.8169 296.3467 308.1283 315.5198 350.7099 373.2384 400.9888 412.6402 415.6090 430.1369 441.0997 503.9379 516.3643 551.7785 580.4391 593.6321 609.7554 610.5912 625.7887 660.6188 692.6039 719.4352 737.8336 744.3093 758.2240 780.6783 788.9929 814.1111 817.3753 823.9821 824.7855 837.4191 888.1257 898.3121 905.8648 926.4946 961.0307 969.3083 979.3216 981.1879 984.3293 1007.0509 1011.7312 1016.8825 1022.7453 1041.6645 1051.7321 1083.8038 1087.2156 1096.5350 1097.0782 1103.7438 1143.0040 1156.5831 1157.4057 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