Gaussian 09 GINC-KIMIK2110 CBGUSER 000030312 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.16479999999984 0 1 AuxInfo=1/0/N:19,20,17,15,6,7,8,9,10,11,14,18,16,13,12,5,4,3,1,2/E:(5,6)(8,9)/CRV:3.3,4.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:41OOOO1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s2s8;s2;s12;s12;s13;s3s14;s15s16;s4s13;s18;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32122.inp" -scrdir="/scratch/" chk=000030312.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000030312 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 19 20 20 20 9 10 11 12 16 20 18 6 7 8 9 21 22 10 23 24 11 25 26 27 28 29 30 31 32 13 14 15 18 16 33 17 34 17 35 19 36 37 38 39 40 41 1.428 1.4282 1.4216 1.3705 1.3611 1.4268 1.246 1.4694 1.4697 1.4614 1.526 1.0978 1.093 1.526 1.096 1.0978 1.5204 1.097 1.0974 1.0948 1.0931 1.0969 1.0947 1.0959 1.0971 1.391 1.3911 1.3948 1.4564 1.3949 1.0869 1.3949 1.0863 1.3949 1.0847 1.5238 1.0932 1.0928 1.0937 1.0953 1.0952 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 16 6 6 7 5 5 5 9 9 21 5 5 5 10 10 23 5 5 5 11 11 25 1 1 1 6 6 27 1 1 1 7 7 29 2 2 2 8 8 31 2 2 13 12 12 15 12 12 16 13 13 17 3 3 14 15 15 16 4 4 13 18 18 18 36 36 37 3 3 3 39 39 40 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 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 10 12 20 7 8 8 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 13 14 14 15 18 18 16 33 33 17 34 34 14 17 17 16 35 35 13 19 19 36 37 38 37 38 38 39 40 41 40 41 41 110.8135 116.8013 117.0716 110.0345 110.8004 110.7903 109.8262 110.4368 112.372 109.4916 106.2386 108.358 109.8418 110.334 110.2631 108.8782 109.3981 108.088 110.6718 111.7429 108.6784 109.8448 108.1238 107.6557 110.3779 107.6757 109.0908 109.9445 111.983 107.6356 110.3938 109.484 107.6954 111.629 109.9169 107.6025 108.7461 112.588 107.7031 112.9128 108.1798 106.4753 120.5994 118.8522 120.5484 119.7265 121.1343 119.1391 119.7218 120.7405 119.5357 120.0069 121.7175 118.2722 120.0062 119.988 120.0058 119.9905 116.1875 123.8218 121.3792 118.4239 120.1969 110.3195 109.7957 109.4222 110.7095 108.0817 108.4645 111.5535 111.5615 107.1686 112.2756 106.9608 106.9652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 12 12 12 11 11 20 20 16 16 16 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 2 2 14 14 2 2 13 13 12 12 18 18 12 12 15 15 12 12 33 33 13 13 34 34 3 3 14 14 4 4 4 13 13 13 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 9 9 9 10 10 10 11 11 11 12 12 16 16 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 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 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 6 27 28 7 29 30 8 31 32 13 14 14 17 39 40 41 9 21 22 9 21 22 10 23 24 10 23 24 11 25 26 11 25 26 1 27 28 1 27 28 1 27 28 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 15 18 15 18 16 33 16 33 17 34 17 34 4 19 4 19 3 17 3 17 16 35 16 35 15 35 15 35 36 37 38 36 37 38 59.7676 179.7865 -63.6766 -59.7287 63.5468 -179.7354 -150.9156 -25.0076 92.0719 119.9731 -60.0023 179.9751 -0.0055 63.2723 -63.1909 -179.9641 56.6508 -64.2041 174.6755 179.5167 58.6618 -62.4587 -56.6133 -176.6507 64.0241 -179.4851 60.4775 -58.8477 61.7737 -60.9849 -179.6379 -175.7995 61.442 -57.211 -58.0309 -176.6744 63.7188 63.3923 -55.2511 -174.858 -179.795 61.5615 -58.0453 57.9457 -64.0743 176.6061 178.8641 56.8441 -62.4755 -63.213 174.767 55.4474 59.2588 -66.4603 175.9667 -176.8855 57.3953 -60.1777 -59.6657 174.6151 57.0421 -179.9835 0.041 -0.0085 -179.9841 179.9799 -0.5342 0.0045 179.4904 0.0066 -179.3138 179.9826 0.6622 29.9559 -150.0306 -150.0198 29.9937 -179.9791 0.0015 0.5287 -179.4907 -0.0007 -179.8645 179.3429 -0.5209 179.9773 -0.1699 -0.0034 179.8495 -136.2142 101.5053 -17.4306 43.7727 -78.5078 162.5563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 222 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 11682 LenP2D= 37191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.62D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00444 0.00524 0.00680 0.00762 0.00829 0.01072 0.01336 0.01506 0.01913 0.01994 0.02129 0.02155 0.02159 0.02165 0.02170 0.02188 0.02211 0.02286 0.02625 0.03292 0.03436 0.04016 0.04667 0.05043 0.05105 0.05344 0.05659 0.05765 0.05780 0.05930 0.06366 0.06415 0.06655 0.06986 0.07233 0.08747 0.08997 0.09079 0.09265 0.09748 0.10039 0.10726 0.10913 0.11300 0.11678 0.11731 0.13096 0.13412 0.14128 0.15372 0.15758 0.15796 0.15967 0.16001 0.16005 0.16024 0.16057 0.16122 0.16483 0.16773 0.20462 0.21529 0.22363 0.22969 0.23382 0.24155 0.24432 0.24985 0.25173 0.25564 0.27481 0.28688 0.29569 0.29902 0.30567 0.31035 0.33132 0.33482 0.33790 0.33890 0.33962 0.34018 0.34089 0.34133 0.34205 0.34220 0.34248 0.34269 0.34289 0.34333 0.34405 0.34433 0.34511 0.34517 0.34876 0.35218 0.35258 0.35375 0.35797 0.36531 0.37592 0.38619 0.39819 0.41094 0.41584 0.42460 0.43222 0.43690 0.46193 0.46945 0.47412 0.48406 0.53177 0.62696 0.79145 0.89612 RFO step: Lambda=-8.10123223D-08. 1 2 3 0.00218115 0.00000229 0.00000000 0.00000154 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 2.77676 2.79417 2.79644 2.62208 2.64063 2.77324 2.39580 2.80674 2.82029 2.79238 2.90943 2.11633 2.09290 2.89701 2.08282 2.11643 2.89274 2.09437 2.11064 2.08495 2.10199 2.10003 2.08259 2.09239 2.09890 2.72981 2.66970 2.68425 2.82476 2.67116 2.06327 2.65814 2.06726 2.67808 2.06511 2.90170 2.09143 2.08726 2.08003 2.09132 2.09121 2.07772 1.91159 2.06913 2.05609 1.91980 1.97995 1.97830 1.90959 1.95426 1.90938 1.89909 1.90390 1.88695 1.91304 1.92011 1.92635 1.92331 1.90012 1.88063 1.98069 1.89052 1.96450 1.85447 1.89987 1.86711 1.94584 1.84365 1.91634 1.93919 1.90387 1.91429 1.94739 1.90950 1.84000 1.91430 1.93739 1.91390 1.88796 1.90959 1.90272 1.91773 1.92394 1.92146 2.05223 2.13071 2.09989 2.04032 2.15382 2.08870 2.10390 2.12853 2.05075 2.15444 2.06967 2.05892 2.00335 2.17594 2.10388 2.06349 2.09428 2.12539 2.15165 2.07144 2.05990 1.93865 1.95844 1.88376 1.88372 1.88732 1.91074 1.94067 1.94021 1.83282 1.91650 1.91584 1.91620 1.00318 3.11155 -1.10881 -0.99843 1.12307 -3.10321 3.11390 -1.08053 1.02164 -3.13917 -0.02622 -3.14126 -0.00490 1.07586 -1.06520 -3.13636 1.02000 -1.08690 3.10476 -3.02685 1.14943 -0.94209 -1.01658 -3.13405 1.07609 3.02936 0.91189 -1.16115 2.56526 0.51048 -1.55029 -1.51216 2.71624 0.65547 -1.02477 -3.07628 1.09448 1.11538 -0.93612 -3.04855 -3.11291 1.11877 -0.99366 1.00996 -1.10876 3.05673 3.12549 1.00677 -1.11092 -1.09868 3.06578 0.94809 1.25137 -0.83225 -2.95292 -2.95622 1.24334 -0.87733 -0.95093 -3.03455 1.12797 3.08264 -0.08738 -0.03083 3.08233 -3.09907 0.04004 0.01311 -3.13096 0.02849 -3.13244 -3.08579 0.03647 -0.24692 2.91621 2.86549 -0.25457 -3.13751 0.00908 0.00645 -3.13014 -0.00742 3.12808 -3.12979 0.00571 3.13504 -0.00035 -0.01208 3.13572 -1.88424 2.28864 0.18189 1.23682 -0.87348 -2.98024 -0.00003 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00008 -0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00006 -0.00004 -0.00002 0.00000 0.00004 -0.00004 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00005 -0.00004 -0.00001 -0.00004 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00004 -0.00005 -0.00001 0.00006 -0.00038 0.00035 -0.00002 0.00010 -0.00021 0.00013 0.00003 0.00001 0.00006 -0.00002 -0.00004 -0.00005 -0.00008 -0.00014 -0.00008 -0.00027 -0.00030 -0.00024 0.00174 0.00179 0.00168 -0.00047 -0.00029 0.00013 0.00003 -0.00009 -0.00009 -0.00008 -0.00009 -0.00006 -0.00004 0.00014 0.00017 0.00019 -0.00016 -0.00003 -0.00031 -0.00040 -0.00027 -0.00055 -0.00091 -0.00076 -0.00083 -0.00071 -0.00055 -0.00063 0.00026 0.00024 0.00026 0.00029 0.00027 0.00029 0.00017 0.00015 0.00017 0.00035 0.00034 0.00028 0.00024 0.00023 0.00016 0.00043 0.00041 0.00035 -0.00057 -0.00066 -0.00060 -0.00062 -0.00071 -0.00065 -0.00065 -0.00074 -0.00068 0.00051 0.00045 0.00033 0.00028 -0.00058 -0.00062 -0.00040 -0.00044 -0.00004 -0.00015 0.00002 -0.00010 -0.00139 -0.00130 -0.00144 -0.00136 0.00007 0.00016 0.00010 0.00020 -0.00019 -0.00012 -0.00007 -0.00001 0.00023 0.00016 0.00013 0.00006 0.00355 0.00344 0.00307 0.00347 0.00336 0.00299 2.77667 2.79424 2.79644 2.62198 2.64061 2.77318 2.39582 2.80671 2.82014 2.79224 2.90949 2.11638 2.09290 2.89703 2.08281 2.11638 2.89271 2.09440 2.11062 2.08496 2.10199 2.10003 2.08257 2.09241 2.09891 2.72980 2.66969 2.68421 2.82470 2.67118 2.06329 2.65816 2.06727 2.67809 2.06510 2.90170 2.09148 2.08718 2.08003 2.09133 2.09121 2.07772 1.91156 2.06902 2.05623 1.91982 1.98006 1.97840 1.90968 1.95428 1.90942 1.89901 1.90387 1.88690 1.91290 1.92011 1.92639 1.92328 1.90005 1.88083 1.98059 1.89059 1.96457 1.85435 1.89994 1.86711 1.94583 1.84370 1.91634 1.93912 1.90387 1.91431 1.94731 1.90956 1.83996 1.91428 1.93742 1.91393 1.88806 1.90964 1.90262 1.91770 1.92399 1.92140 2.05231 2.13071 2.09981 2.04041 2.15382 2.08861 2.10395 2.12849 2.05074 2.15440 2.06968 2.05894 2.00335 2.17596 2.10386 2.06350 2.09424 2.12543 2.15160 2.07143 2.05996 1.93827 1.95880 1.88374 1.88382 1.88712 1.91087 1.94070 1.94022 1.83288 1.91648 1.91581 1.91615 1.00310 3.11141 -1.10889 -0.99870 1.12277 -3.10345 3.11565 -1.07874 1.02331 -3.13964 -0.02652 -3.14113 -0.00487 1.07577 -1.06529 -3.13644 1.01991 -1.08697 3.10472 -3.02671 1.14960 -0.94190 -1.01675 -3.13408 1.07578 3.02896 0.91162 -1.16170 2.56435 0.50972 -1.55112 -1.51287 2.71569 0.65485 -1.02451 -3.07604 1.09474 1.11567 -0.93585 -3.04826 -3.11274 1.11892 -0.99349 1.01031 -1.10842 3.05701 3.12573 1.00700 -1.11076 -1.09825 3.06620 0.94844 1.25080 -0.83292 -2.95352 -2.95684 1.24263 -0.87798 -0.95157 -3.03529 1.12729 3.08315 -0.08693 -0.03050 3.08260 -3.09965 0.03942 0.01272 -3.13140 0.02845 -3.13259 -3.08577 0.03637 -0.24831 2.91491 2.86404 -0.25592 -3.13745 0.00924 0.00656 -3.12994 -0.00761 3.12796 -3.12986 0.00570 3.13527 -0.00019 -0.01195 3.13578 -1.88070 2.29208 0.18495 1.24029 -0.87012 -2.97725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000015 0.007772 0.002182 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.845745e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 19 20 20 20 9 10 11 12 16 20 18 6 7 8 9 21 22 10 23 24 11 25 26 27 28 29 30 31 32 13 14 15 18 16 33 17 34 17 35 19 36 37 38 39 40 41 1.4694 1.4786 1.4798 1.3875 1.3974 1.4675 1.2678 1.4853 1.4924 1.4777 1.5396 1.1199 1.1075 1.533 1.1022 1.12 1.5308 1.1083 1.1169 1.1033 1.1123 1.1113 1.1021 1.1072 1.1107 1.4446 1.4127 1.4204 1.4948 1.4135 1.0918 1.4066 1.0939 1.4172 1.0928 1.5355 1.1067 1.1045 1.1007 1.1067 1.1066 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 11 16 6 6 7 5 5 5 9 9 21 5 5 5 10 10 23 5 5 5 11 11 25 1 1 1 6 6 27 1 1 1 7 7 29 2 2 2 8 8 31 2 2 13 12 12 15 12 12 16 13 13 17 3 3 14 15 15 16 4 4 13 18 18 18 36 36 37 3 3 3 39 39 40 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 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 10 12 20 7 8 8 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 13 14 14 15 18 18 16 33 33 17 34 34 14 17 17 16 35 35 13 19 19 36 37 38 37 38 38 39 40 41 40 41 41 109.5259 118.5522 117.8054 109.9962 113.4429 113.3483 109.4112 111.971 109.3994 108.8097 109.0852 108.1142 109.6091 110.0141 110.3717 110.1977 108.8687 107.7519 113.4852 108.3188 112.5577 106.2532 108.8543 106.9778 111.4882 105.6335 109.7981 111.1075 109.0835 109.6806 111.5773 109.406 105.4244 109.6811 111.0042 109.6581 108.1723 109.4116 109.018 109.8778 110.2334 110.0917 117.5842 122.0807 120.3147 116.9016 123.4048 119.6737 120.5445 121.9559 117.4995 123.4406 118.5834 117.9671 114.7836 124.6721 120.5437 118.2295 119.9936 121.776 123.2805 118.685 118.0233 111.0763 112.2105 107.9312 107.9291 108.1357 109.4772 111.1925 111.166 105.0129 109.8073 109.7697 109.7902 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 12 12 12 11 11 20 20 16 16 16 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 2 2 14 14 2 2 13 13 12 12 18 18 12 12 15 15 12 12 33 33 13 13 34 34 3 3 14 14 4 4 4 13 13 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 9 9 9 10 10 10 11 11 11 12 12 16 16 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 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 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 6 27 28 7 29 30 8 31 32 13 14 14 17 39 40 41 9 21 22 9 21 22 10 23 24 10 23 24 11 25 26 11 25 26 1 27 28 1 27 28 1 27 28 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 15 18 15 18 16 33 16 33 17 34 17 34 4 19 4 19 3 17 3 17 16 35 16 35 15 35 15 35 36 37 38 36 37 57.4781 178.2787 -63.5298 -57.2061 64.3473 -177.8007 178.4135 -61.9099 58.5354 -179.861 -1.5023 -179.9808 -0.2808 61.6421 -61.0315 -179.7001 58.4416 -62.275 177.8897 -173.4259 65.8575 -53.9778 -58.246 -179.5676 61.6554 173.5694 52.2477 -66.5292 146.9786 29.2483 -88.8249 -86.6406 155.6291 37.5559 -58.7152 -176.2578 62.709 63.9066 -53.636 -174.6692 -178.3568 64.1006 -56.9327 57.8664 -63.5274 175.1378 179.0774 57.6836 -63.6512 -62.9497 175.6564 54.3216 71.6981 -47.6847 -169.19 -169.379 71.2382 -50.2671 -54.484 -173.8668 64.6279 176.6224 -5.0067 -1.7666 176.6043 -177.5634 2.2943 0.7514 -179.3909 1.6321 -179.4756 -176.8027 2.0896 -14.1477 167.0866 164.1802 -14.5855 -179.7664 0.5202 0.3697 -179.3437 -0.4251 179.2259 -179.3237 0.3273 179.6245 -0.02 -0.6919 179.6637 -107.9592 131.1296 10.4213 70.8646 -50.0466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.16479999999984 AuxInfo=1/0/N:19,20,17,15,6,7,8,9,10,11,14,18,16,13,12,5,4,3,1,2/E:(5,6)(8,9)/CRV:3.3,4.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:41OOOO1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s2s8;s2;s12;s12;s13;s3s14;s15s16;s4s13;s18;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.414990 0.000000 9.370349 4.764553 0.000000 4.628276 2.682148 6.354601 0.000000 2.846384 2.831190 7.253950 3.204828 0.000000 2.426002 3.440624 7.133928 3.734995 1.469422 0.000000 2.426351 4.154475 8.705745 4.103877 1.469695 2.408091 0.000000 4.196904 2.391967 6.698468 3.900335 1.461423 2.412495 2.412573 0.000000 1.428018 4.513176 8.083603 3.859214 2.451306 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4.338805 5.801704 4.358592 3.743165 6.623904 5.422404 2.465342 0.000000 7.184605 2.422452 4.253937 2.433430 5.261714 6.744548 4.890266 4.851481 7.418440 5.808306 3.780954 1.444552 0.000000 7.597357 2.450172 2.367828 4.399870 5.093732 6.469518 5.433483 4.353812 7.341969 6.460674 2.847205 1.412743 2.478455 0.000000 8.516245 3.698500 3.739621 3.679266 6.591960 8.076792 6.280859 6.130660 8.726267 7.120545 4.906206 2.441556 1.420444 2.800985 0.000000 8.857212 3.734933 1.397360 5.176466 6.466052 7.855678 6.707207 5.764169 8.660602 7.649420 4.260391 2.454299 2.860438 1.413516 2.423386 0.000000 9.285094 4.238130 2.492814 4.900236 7.131796 8.588455 7.086532 6.542931 9.301381 7.955680 5.133824 2.851709 2.489653 2.458142 1.406625 1.417179 0.000000 6.671389 2.912086 5.747374 1.267802 5.228754 6.648505 4.452035 5.063809 7.185014 5.248632 4.391061 2.588199 1.494798 3.868699 2.520789 4.353326 3.837512 0.000000 7.859399 4.415670 6.606944 2.415360 6.683172 8.061800 5.764701 6.536265 8.527056 6.430042 5.894185 3.943019 2.597886 5.068920 2.940348 5.228735 4.340568 1.535515 0.000000 11.131856 6.146355 1.467533 7.556400 8.719700 10.033535 9.089543 7.977249 10.820684 9.965053 6.448065 4.905388 5.170311 3.717044 4.295669 2.453451 2.891171 6.624971 7.230468 0.000000 2.768874 4.952712 9.277154 5.928179 2.169072 1.119913 2.742377 2.824094 2.176340 3.300911 4.304856 6.321390 7.190409 7.084479 8.568375 8.485123 9.163861 6.960218 8.297253 10.721519 0.000000 3.432097 4.884746 8.522357 6.466038 2.127288 1.107516 3.401812 2.687356 2.170725 3.862749 3.855539 6.117984 7.222633 6.562291 8.487332 7.947674 8.833629 7.327379 8.796798 9.975503 1.803346 0.000000 3.441417 2.363658 6.986075 2.298485 2.137314 3.400604 1.102181 2.687198 3.866921 2.175260 2.990298 3.460089 3.832123 4.658105 5.221555 5.847620 6.099327 3.360143 4.704614 8.264761 3.751400 4.242416 0.000000 2.763526 3.672222 8.460476 3.633466 2.155314 2.715135 1.119964 2.810498 3.283401 2.171414 3.856769 4.958619 5.398060 6.101982 6.816448 7.379882 7.703785 4.792678 5.973994 9.798937 2.538629 3.733667 1.794952 0.000000 4.788551 3.369134 6.884607 5.513642 2.107429 2.510652 3.384532 1.108291 3.973827 4.566498 2.126321 4.557706 5.783471 4.909590 6.987326 6.309518 7.243685 6.118562 7.593534 8.349581 2.818878 2.271946 3.751309 3.633568 0.000000 4.651725 2.627753 6.961868 4.213003 2.167299 3.016317 2.634115 1.116900 4.376898 4.121343 2.166972 3.948416 4.870846 4.731614 6.188487 6.095010 6.734583 4.896633 6.258315 8.369968 2.961200 3.397740 2.771692 2.532723 1.788486 0.000000 2.061600 6.450920 10.431652 7.156621 3.436120 2.193425 3.854196 4.653445 1.103309 3.338068 5.840228 7.685283 8.500929 8.372105 9.817925 9.706108 10.382250 8.242620 9.562785 11.835343 2.483991 2.549400 4.899393 4.071227 4.634483 5.148628 0.000000 2.122169 5.421505 9.014945 6.273020 2.731687 2.174275 3.278651 4.071578 1.112328 2.685969 4.867904 6.487217 7.321342 7.071538 8.540276 8.327878 9.011366 7.228654 8.603733 10.370007 3.094398 2.476269 4.089343 3.973852 4.221901 4.841855 1.811402 0.000000 2.124422 4.338338 8.216590 4.247014 2.749381 3.292238 2.175473 4.087469 2.688959 1.111290 4.513374 5.226394 5.637301 6.136514 6.845271 7.249906 7.579948 5.246266 6.462840 9.458937 3.998338 4.092137 2.498366 3.095176 4.815600 4.618855 3.676428 2.486232 0.000000 2.065820 4.884975 9.255993 3.969468 3.437587 3.848048 2.185378 4.651165 3.332770 1.102059 5.323364 5.860098 5.989888 7.023994 7.275419 8.128533 8.255310 5.175299 6.150332 10.477057 4.079787 4.891496 2.552136 2.480933 5.486720 4.769781 4.115341 3.674429 1.809281 0.000000 5.362674 2.122490 4.765483 4.601441 2.692867 3.851533 3.625759 2.172988 4.769211 4.592362 1.107246 2.771736 4.122253 2.837033 5.114821 4.184104 5.177128 4.859053 6.378473 6.209940 4.621595 3.788789 3.390168 4.415935 2.533915 3.087839 5.721801 4.494474 4.317691 5.470731 0.000000 6.349571 2.120063 4.666984 4.789533 3.459232 4.552002 4.274717 2.180120 5.814567 5.601138 1.110691 2.743492 4.100141 2.765595 5.055602 4.095809 5.093082 4.893346 6.312315 6.106224 4.963676 4.478797 3.972209 4.687068 2.398256 2.537464 6.685139 5.822743 5.619911 6.365671 1.817846 0.000000 7.544311 2.739245 2.521368 5.122220 4.883508 6.129799 5.517238 4.041389 7.081179 6.565827 2.525636 2.195613 3.481468 1.091836 3.892006 2.148342 3.427818 4.776766 6.067810 3.986840 6.785400 6.046362 4.922977 6.204285 4.370769 4.567625 8.051923 6.775537 6.234056 7.269814 2.334150 2.257616 0.000000 9.095442 4.583041 4.631705 3.952033 7.393716 8.875031 6.907778 7.016335 9.446539 7.654779 5.885018 3.435676 2.168240 3.894863 1.093949 3.407819 2.149089 2.705370 2.513328 4.942047 9.323074 9.366819 5.814753 7.381761 7.927540 6.992996 10.539699 9.287823 7.403675 7.664421 6.126993 6.072548 4.985679 0.000000 10.321068 5.330470 2.796264 5.826667 8.213759 9.668118 8.151366 7.628478 10.352832 8.973534 6.204008 3.944355 3.468168 3.457807 2.170182 2.198571 1.092807 4.690260 4.923651 2.601008 10.255047 9.898715 7.149732 8.769581 8.307068 7.815170 11.436743 10.027272 8.559881 9.235927 6.206437 6.114074 4.337156 2.466031 0.000000 8.296996 5.022024 6.662828 3.077949 7.262170 8.652698 6.351889 7.228000 8.986258 6.832220 6.487083 4.382686 2.976872 5.367600 2.962343 5.331205 4.290912 2.192013 1.106735 7.137413 8.988846 9.374931 5.281697 6.691451 8.285139 7.079267 10.040859 8.950223 6.711626 6.525999 6.814102 6.956802 6.407449 2.292752 4.715989 0.000000 8.714613 4.785782 6.485852 3.215664 7.302115 8.697228 6.492904 6.949492 9.304033 7.313401 6.224062 4.178791 2.846875 5.156331 2.886483 5.159815 4.181808 2.204544 1.104528 7.000863 8.882446 9.374326 5.439975 6.628367 7.953471 6.586293 10.335294 9.410225 7.386463 7.089629 6.790405 6.458453 6.174141 2.351009 4.651701 1.788145 0.000000 7.651020 4.913078 7.634698 2.491505 6.801119 8.082412 5.701023 6.774434 8.471690 6.272686 6.366656 4.709460 3.493583 5.949443 4.019827 6.245012 5.423615 2.147106 1.100705 8.311385 8.209162 8.914827 4.726516 5.756294 7.857694 6.392022 9.456398 8.654131 6.443583 5.829072 6.916740 6.854551 6.890098 3.606131 6.024160 1.787395 1.800633 0.000000 11.634749 6.420341 2.133687 7.663283 9.180710 10.532030 9.463157 8.346564 11.392332 10.426283 6.841268 5.143302 5.232840 4.089875 4.231462 2.779999 2.881246 6.635615 7.072137 1.106681 11.134979 10.525906 8.588780 10.079211 8.757258 8.602901 12.418137 11.026535 10.006955 10.874894 6.769764 6.417202 4.486609 4.746817 2.397297 7.025983 6.680204 8.154418 0.000000 11.181537 6.429306 2.133314 7.556462 8.962683 10.301401 9.229964 8.380768 10.951199 9.966086 6.858474 5.136875 5.216580 4.086861 4.221419 2.775275 2.876156 6.598841 7.109259 1.106622 11.043557 10.303435 8.367211 10.002330 8.834762 8.818344 11.987959 10.437071 9.377299 10.420995 6.535253 6.680582 4.488602 4.733278 2.395035 6.850359 6.969078 8.199043 1.810894 0.000000 11.737318 6.864773 2.049008 8.492542 9.261340 10.498006 9.771451 8.481445 11.307461 10.647148 6.964989 5.717939 6.144602 4.416267 5.358226 3.325754 3.961867 7.620813 8.294851 1.099481 11.213429 10.330234 9.017589 10.500661 8.728100 8.937001 12.282545 10.813689 10.113746 11.233287 6.646599 6.543336 4.441755 6.037092 3.695160 8.219229 8.069443 9.367836 1.804640 1.804818 0.000000 0.5501849 0.1591315 0.1314176 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= 233 234 234 234 234 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 11290 LenP2D= 35366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.15D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 232 232 232 232 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -938.199118557254 -938.282040474157 -0.082921916903 -938.256403048337 0.025637425821 -938.053361572263 0.203041476073 -938.053463387595 -0.000101815331 -935.994463815913 2.058999571682 -938.140177017391 -2.145713201478 -938.319263882534 -0.179086865143 -938.529597280096 -0.210333397561 -938.539227936844 -0.009630656748 -938.543540065899 -0.004312129055 -938.543668336904 -0.000128271005 -938.543674304714 -0.000005967810 -938.543676225229 -0.000001920515 -938.543676285734 -0.000000060505 -938.543676295506 -0.000000009773 -938.543676295734 -0.000000000227 -938.543676295778 -0.000000000044 -938.543676295798 -0.000000000021 -938.543676296 19 9.355673950534e+02 -5.470580409965e+03 1.957486940582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654950. IVT= 197712 IEndB= 197712 NGot= 2818572288 MDV= 2386091671 LenX= 2386091671 LenY= 2386032666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.73682336e+00 -1.56921207e-01 -1.19431322e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025445666 0.008322557 -0.021518932 -0.008509219 0.014867619 0.017754468 0.005007273 -0.032874469 0.001722280 -0.018752233 -0.005386716 0.022445679 0.000970047 -0.001969750 -0.000383373 0.000326306 0.015650095 0.003962025 0.002398938 0.009952045 0.007259515 0.007544058 0.011950172 0.010202604 0.008350910 -0.002248377 -0.008783852 -0.006139666 -0.007013066 0.013792567 -0.002540948 -0.031029754 -0.003810558 0.009601932 -0.017464828 0.002313513 -0.006344419 0.024059269 -0.001913340 0.007963247 -0.014247286 -0.002640909 0.011297636 -0.002891045 -0.004612046 -0.000319760 0.011298790 -0.001511361 -0.001966371 0.027002868 -0.001214084 -0.014035872 0.013945875 0.000728006 0.001248012 -0.004817238 -0.004784237 0.020420647 -0.003547323 -0.005908218 -0.005234540 -0.008228981 -0.011919108 0.008431748 -0.001946484 0.001462680 0.001928071 -0.002389947 0.006492007 -0.009747659 -0.009324045 -0.007777963 -0.002793489 -0.012966757 -0.009918019 -0.001215366 -0.001155717 0.005337949 -0.002927944 0.001018886 -0.006572869 0.008203523 0.004130682 0.008248497 0.006907983 0.003130324 0.007844118 -0.006672289 -0.000166036 -0.002184164 0.001079847 0.004536596 -0.006257198 0.001809134 -0.011627727 -0.001507560 0.000461493 -0.004797631 0.000406700 -0.003261024 0.005055462 -0.000179146 0.006440554 -0.001555069 -0.001583466 0.004693099 0.004372050 -0.007808708 0.004828166 0.007942306 -0.000291577 -0.003916956 0.000776190 0.004167151 0.000542237 0.008343230 0.002892979 -0.001714362 0.007686182 -0.004248334 0.001082920 -0.006392951 0.000296284 0.032874469 0.009526929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -938.585678205969 -938.585711013323 -0.000032807354 -938.585711131153 -0.000000117830 -938.585711246415 -0.000000115262 -938.585711338347 -0.000000091931 -938.585711343599 -0.000000005253 -938.585711344058 -0.000000000458 -938.585711344088 -0.000000000030 -938.585711344159 -0.000000000071 -938.585711344 9 9.340934547996e+02 -5.305414611592e+03 1.875923454664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654950. IVT= 197712 IEndB= 197712 NGot= 2818572288 MDV= 2386091671 LenX= 2386091671 LenY= 2386032666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 -18.808882 -18.795506 -18.740099 -18.739549 -13.981437 -9.983512 -9.982890 -9.981769 -9.963306 -9.954417 -9.925399 -9.924875 -9.924122 -9.919761 -9.916319 -9.915626 -9.911856 -9.911605 -9.893196 -9.889362 -0.985036 -0.976838 -0.933867 -0.912736 -0.827192 -0.788490 -0.714957 -0.706581 -0.679316 -0.676428 -0.666571 -0.643005 -0.613347 -0.572139 -0.568273 -0.559120 -0.534368 -0.509947 -0.490444 -0.486941 -0.459400 -0.447537 -0.444886 -0.426457 -0.423368 -0.413139 -0.404924 -0.402160 -0.399184 -0.395134 -0.390903 -0.388639 -0.377821 -0.367483 -0.358136 -0.355875 -0.348672 -0.338411 -0.336399 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2.549451 2.079917 1.874789 2.142153 1.939032 1.945921 2.383232 2.057896 1.978403 2.144524 2.519544 1.937283 2.039121 1.845949 2.530572 1.885105 2.172876 3.144894 2.524072 2.232482 2.271489 2.277840 2.145348 2.399925 2.327240 2.492265 2.625552 2.616489 2.474185 2.627505 2.648115 2.531318 2.856506 2.770007 2.797042 2.763572 2.842479 2.862538 2.889118 2.874119 2.949304 2.862347 2.816598 2.945356 2.801161 2.909113 2.838454 2.579736 2.920770 2.636603 2.656912 2.795936 2.749905 2.873000 2.803909 2.689613 2.802224 2.745725 2.691916 2.697287 2.841748 2.837460 2.823240 2.765960 2.815722 2.731111 2.894107 2.841370 2.854444 2.761634 3.013256 3.014920 3.065709 3.177511 3.754196 5.136142 5.180812 5.343931 5.427499 57.410993 57.403792 57.392796 57.408077 57.406612 57.404425 57.410681 57.408623 57.375551 57.386784 57.386216 57.395882 57.392146 57.399244 57.383244 80.072441 105.842527 105.847380 105.843451 105.842771 9.340934547996D+02 PT10112.800S Mon May 1 20:29:53 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.227279 -0.220634 -0.231077 -0.175998 -0.027990 -0.351923 -0.346623 -0.361678 -0.357344 -0.344749 -0.350897 0.268498 0.206058 -0.510529 -0.353541 0.381475 -0.428009 0.085429 -0.784090 -0.563281 0.196802 0.207642 0.220321 0.184865 0.178239 0.236868 0.211039 0.219600 0.213594 0.211623 0.219461 0.211877 0.264763 0.243862 0.253903 0.226861 0.232581 0.254281 0.227354 0.225018 0.253628 0.00000 -9.98351 -9.98289 -9.98177 -9.96331 -9.95442 -9.92540 -9.92487 -9.92412 -9.91976 -9.91632 -9.91563 -9.91186 -9.91161 -9.89320 -9.88936 -0.98504 -0.97684 -0.93387 -0.91274 -0.82719 -0.78849 -0.71496 -0.70658 -0.67932 -0.67643 -0.66657 -0.64300 -0.61335 -0.57214 -0.56827 -0.55912 -0.53437 -0.50995 -0.49044 -0.48694 -0.45940 -0.44754 -0.44489 -0.42646 -0.42337 -0.41314 -0.40492 -0.40216 -0.39918 -0.39513 -0.39090 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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 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 -18.80888 -18.79551 -18.74010 -18.73955 -13.98144 -9.98351 -9.98289 -9.98177 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13242 0.85935 0.94955 0.90130 1.09531 1.02416 1.28112 0.34662 0.22845 0.43245 1.13234 0.85930 0.94726 0.90952 1.11007 1.06863 1.25022 0.30305 0.23306 0.42453 1.13233 0.85936 0.94610 0.90066 0.98178 1.19372 1.25360 0.16067 0.39511 0.43712 1.13253 0.85915 0.97457 0.87232 1.07096 1.21297 1.08257 0.22176 0.40806 0.38573 1.15940 0.83091 0.82934 0.75025 0.95656 0.91939 1.13380 0.12806 0.06952 0.32141 1.17434 0.81420 0.73479 0.60562 0.84199 0.87617 0.91292 0.10415 0.14052 0.14888 1.17430 0.81413 0.73099 0.64480 0.94553 0.82348 0.87713 0.17016 0.09041 0.11275 1.17431 0.81414 0.73088 0.65291 0.83691 0.89566 0.90775 0.03901 0.13103 0.18718 1.17441 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0.000003685 -0.000003892 -0.000024136 0.000002183 0.000002551 -0.000002072 0.000012977 -0.000011411 0.000008761 0.000006709 -0.000008613 -0.000000062 0.000003411 -0.000008831 0.000007171 -0.000008125 0.000003708 0.000010646 0.000003743 0.000028015 0.000038968 -0.000032451 0.000010451 -0.000035601 0.000057760 -0.000007885 -0.000018574 -0.000011959 -0.000004121 -0.000008365 0.000000646 0.000003670 0.000006633 0.000000033 -0.000005371 -0.000007256 0.000006396 0.000003509 0.000000970 -0.000011860 0.000007030 -0.000015463 -0.000006226 0.000000489 -0.000012840 -0.000003131 -0.000004645 -0.000000018 0.000002345 -0.000005326 0.000000855 0.000010602 0.000002637 -0.000000807 0.000003556 -0.000006230 -0.000011889 0.000004488 0.000006712 -0.000015356 -0.000010162 0.000003568 0.000008724 -0.000003843 0.000003177 -0.000001389 -0.000002479 -0.000004823 0.000002401 -0.000002495 -0.000008543 0.000000911 -0.000000974 -0.000014357 0.000000664 -0.000012966 -0.000000786 0.000013416 -0.000003887 0.000003205 -0.000007843 0.000003274 0.000001934 0.000007758 -0.000002466 0.000003089 0.000007021 -0.000001757 0.000000540 0.000010581 -0.000004239 258.16479999999984 AuxInfo=1/0/N:19,20,17,15,6,7,8,9,10,11,14,18,16,13,12,5,4,3,1,2/E:(5,6)(8,9)/CRV:3.3,4.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:41OOOO1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s2s8;s2;s12;s12;s13;s3s14;s15s16;s4s13;s18;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000030312 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16479999999984 0 1 AuxInfo=1/0/N:19,20,17,15,6,7,8,9,10,11,14,18,16,13,12,5,4,3,1,2/E:(5,6)(8,9)/CRV:3.3,4.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:41OOOO1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s2s8;s2;s12;s12;s13;s3s14;s15s16;s4s13;s18;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8101.inp" -scrdir="/scratch/" chk=000030312-Freq.chk nprocshared=8 mem=21GB #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 000030312 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000210 0.000047 0.086398 0.027053 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.853327e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1556.8120007357 242 564 242 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16479999999984 AuxInfo=1/0/N:19,20,17,15,6,7,8,9,10,11,14,18,16,13,12,5,4,3,1,2/E:(5,6)(8,9)/CRV:3.3,4.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:41OOOO1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s2s8;s2;s12;s12;s13;s3s14;s15s16;s4s13;s18;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.483537 0.000000 9.793534 4.817335 0.000000 5.504642 2.726014 6.530034 0.000000 2.907758 3.046177 7.301759 4.341612 0.000000 2.487350 4.500140 8.595047 5.676000 1.485265 0.000000 2.490725 3.121085 7.751607 3.349729 1.492431 2.439132 0.000000 4.322777 2.438455 6.531354 4.411246 1.477662 2.477048 2.481702 0.000000 1.469397 5.417463 9.429910 6.128644 2.469080 1.539605 2.868852 3.813004 0.000000 1.478610 4.354877 8.679807 4.101700 2.472492 2.869900 1.533035 3.813270 2.407855 0.000000 5.350841 1.479811 5.002952 4.095506 2.515868 3.769749 3.286508 1.530772 4.896634 4.538946 0.000000 6.658119 1.387545 3.682447 3.002299 4.338806 5.801705 4.358592 3.743166 6.623904 5.422404 2.465342 0.000000 7.184604 2.422451 4.253937 2.433430 5.261714 6.744548 4.890265 4.851481 7.418439 5.808306 3.780953 1.444552 0.000000 7.597357 2.450172 2.367829 4.399870 5.093732 6.469517 5.433482 4.353811 7.341968 6.460674 2.847205 1.412743 2.478455 0.000000 8.516245 3.698500 3.739621 3.679266 6.591960 8.076791 6.280858 6.130660 8.726266 7.120545 4.906206 2.441556 1.420443 2.800985 0.000000 8.857212 3.734933 1.397361 5.176466 6.466052 7.855678 6.707207 5.764169 8.660602 7.649419 4.260392 2.454298 2.860437 1.413517 2.423385 0.000000 9.285094 4.238131 2.492815 4.900237 7.131797 8.588455 7.086532 6.542931 9.301381 7.955680 5.133824 2.851709 2.489653 2.458143 1.406625 1.417179 0.000000 6.671389 2.912086 5.747374 1.267802 5.228754 6.648505 4.452034 5.063809 7.185013 5.248632 4.391061 2.588200 1.494798 3.868699 2.520790 4.353326 3.837513 0.000000 7.859399 4.415669 6.606944 2.415360 6.683172 8.061800 5.764700 6.536264 8.527055 6.430041 5.894184 3.943018 2.597886 5.068919 2.940347 5.228734 4.340567 1.535514 0.000000 11.131857 6.146356 1.467534 7.556401 8.719700 10.033535 9.089543 7.977249 10.820684 9.965053 6.448066 4.905388 5.170311 3.717045 4.295669 2.453452 2.891171 6.624972 7.230467 0.000000 2.768873 4.952712 9.277154 5.928178 2.169071 1.119913 2.742377 2.824094 2.176340 3.300911 4.304855 6.321390 7.190409 7.084478 8.568374 8.485123 9.163862 6.960218 8.297253 10.721520 0.000000 3.432097 4.884747 8.522357 6.466038 2.127288 1.107516 3.401812 2.687356 2.170724 3.862750 3.855539 6.117984 7.222633 6.562291 8.487331 7.947675 8.833630 7.327380 8.796798 9.975504 1.803346 0.000000 3.441417 2.363658 6.986075 2.298485 2.137314 3.400604 1.102180 2.687198 3.866920 2.175260 2.990298 3.460090 3.832123 4.658104 5.221555 5.847620 6.099327 3.360143 4.704614 8.264761 3.751400 4.242415 0.000000 2.763526 3.672222 8.460476 3.633466 2.155313 2.715135 1.119964 2.810498 3.283400 2.171414 3.856769 4.958619 5.398060 6.101982 6.816448 7.379882 7.703786 4.792678 5.973994 9.798937 2.538628 3.733667 1.794952 0.000000 4.788552 3.369133 6.884606 5.513641 2.107428 2.510652 3.384532 1.108291 3.973827 4.566498 2.126320 4.557706 5.783470 4.909589 6.987325 6.309518 7.243685 6.118562 7.593534 8.349581 2.818878 2.271946 3.751308 3.633568 0.000000 4.651726 2.627752 6.961867 4.213002 2.167299 3.016317 2.634114 1.116901 4.376898 4.121343 2.166972 3.948416 4.870846 4.731613 6.188486 6.095009 6.734583 4.896633 6.258314 8.369968 2.961200 3.397741 2.771692 2.532723 1.788486 0.000000 2.061600 6.450921 10.431652 7.156622 3.436121 2.193426 3.854197 4.653445 1.103310 3.338068 5.840228 7.685284 8.500929 8.372105 9.817925 9.706108 10.382251 8.242621 9.562785 11.835344 2.483991 2.549400 4.899393 4.071227 4.634484 5.148629 0.000000 2.122169 5.421505 9.014944 6.273020 2.731687 2.174275 3.278651 4.071577 1.112328 2.685970 4.867903 6.487218 7.321342 7.071538 8.540275 8.327878 9.011366 7.228654 8.603732 10.370007 3.094398 2.476269 4.089343 3.973852 4.221901 4.841856 1.811402 0.000000 2.124422 4.338338 8.216590 4.247014 2.749382 3.292238 2.175473 4.087468 2.688959 1.111290 4.513373 5.226394 5.637301 6.136514 6.845270 7.249906 7.579949 5.246266 6.462839 9.458937 3.998338 4.092137 2.498366 3.095176 4.815600 4.618856 3.676428 2.486232 0.000000 2.065819 4.884975 9.255993 3.969468 3.437587 3.848048 2.185378 4.651164 3.332769 1.102058 5.323364 5.860098 5.989888 7.023994 7.275419 8.128533 8.255311 5.175298 6.150332 10.477058 4.079786 4.891496 2.552136 2.480932 5.486719 4.769781 4.115341 3.674429 1.809281 0.000000 5.362675 2.122490 4.765483 4.601441 2.692867 3.851533 3.625759 2.172988 4.769211 4.592363 1.107246 2.771736 4.122252 2.837032 5.114820 4.184104 5.177128 4.859053 6.378473 6.209940 4.621596 3.788790 3.390168 4.415935 2.533915 3.087840 5.721802 4.494474 4.317691 5.470731 0.000000 6.349571 2.120063 4.666984 4.789533 3.459232 4.552002 4.274717 2.180120 5.814566 5.601138 1.110691 2.743492 4.100140 2.765594 5.055602 4.095810 5.093082 4.893347 6.312314 6.106225 4.963676 4.478798 3.972209 4.687068 2.398256 2.537464 6.685139 5.822743 5.619911 6.365671 1.817846 0.000000 7.544311 2.739245 2.521367 5.122220 4.883508 6.129799 5.517237 4.041388 7.081179 6.565827 2.525636 2.195613 3.481467 1.091836 3.892006 2.148342 3.427819 4.776766 6.067809 3.986840 6.785400 6.046362 4.922976 6.204285 4.370768 4.567625 8.051923 6.775536 6.234056 7.269814 2.334149 2.257616 0.000000 9.095442 4.583041 4.631706 3.952033 7.393716 8.875030 6.907777 7.016334 9.446538 7.654779 5.885017 3.435676 2.168240 3.894863 1.093949 3.407819 2.149089 2.705370 2.513327 4.942047 9.323074 9.366819 5.814753 7.381761 7.927539 6.992995 10.539699 9.287823 7.403674 7.664421 6.126992 6.072548 4.985679 0.000000 10.321068 5.330470 2.796264 5.826667 8.213759 9.668117 8.151365 7.628477 10.352831 8.973533 6.204008 3.944354 3.468168 3.457807 2.170182 2.198571 1.092806 4.690260 4.923650 2.601008 10.255046 9.898715 7.149731 8.769581 8.307068 7.815169 11.436743 10.027271 8.559880 9.235927 6.206436 6.114074 4.337155 2.466031 0.000000 8.296996 5.022024 6.662828 3.077949 7.262171 8.652698 6.351888 7.228000 8.986258 6.832220 6.487083 4.382686 2.976873 5.367601 2.962344 5.331205 4.290913 2.192013 1.106735 7.137413 8.988846 9.374931 5.281697 6.691451 8.285139 7.079267 10.040860 8.950223 6.711625 6.525999 6.814101 6.956802 6.407449 2.292752 4.715989 0.000000 8.714612 4.785782 6.485852 3.215664 7.302115 8.697228 6.492903 6.949491 9.304032 7.313401 6.224062 4.178791 2.846875 5.156332 2.886483 5.159814 4.181808 2.204544 1.104527 7.000863 8.882446 9.374326 5.439975 6.628367 7.953471 6.586292 10.335294 9.410225 7.386462 7.089629 6.790405 6.458453 6.174140 2.351009 4.651701 1.788145 0.000000 7.651020 4.913078 7.634698 2.491505 6.801119 8.082412 5.701023 6.774434 8.471690 6.272686 6.366656 4.709460 3.493583 5.949443 4.019826 6.245011 5.423615 2.147106 1.100705 8.311385 8.209162 8.914827 4.726516 5.756295 7.857694 6.392022 9.456398 8.654132 6.443582 5.829073 6.916740 6.854551 6.890097 3.606130 6.024159 1.787394 1.800632 0.000000 11.634749 6.420341 2.133688 7.663283 9.180710 10.532030 9.463157 8.346564 11.392331 10.426283 6.841268 5.143302 5.232840 4.089875 4.231463 2.779999 2.881246 6.635616 7.072136 1.106680 11.134979 10.525906 8.588780 10.079212 8.757258 8.602900 12.418138 11.026535 10.006955 10.874895 6.769763 6.417202 4.486609 4.746817 2.397297 7.025984 6.680204 8.154418 0.000000 11.181537 6.429307 2.133315 7.556462 8.962683 10.301400 9.229963 8.380768 10.951199 9.966085 6.858474 5.136875 5.216580 4.086862 4.221419 2.775275 2.876156 6.598842 7.109258 1.106622 11.043557 10.303435 8.367211 10.002330 8.834762 8.818344 11.987959 10.437070 9.377299 10.420995 6.535253 6.680583 4.488602 4.733279 2.395035 6.850359 6.969078 8.199043 1.810894 0.000000 11.737318 6.864773 2.049008 8.492542 9.261340 10.498006 9.771451 8.481444 11.307460 10.647147 6.964989 5.717938 6.144601 4.416266 5.358226 3.325754 3.961867 7.620813 8.294851 1.099480 11.213428 10.330234 9.017589 10.500661 8.728100 8.937000 12.282545 10.813688 10.113746 11.233287 6.646598 6.543336 4.441755 6.037092 3.695160 8.219229 8.069443 9.367835 1.804639 1.804818 0.000000 C15H21NO4 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 0 258.16479999999984 AuxInfo=1/0/N:19,20,17,15,6,7,8,9,10,11,14,18,16,13,12,5,4,3,1,2/E:(5,6)(8,9)/CRV:3.3,4.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:41OOOO1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s2s8;s2;s12;s12;s13;s3s14;s15s16;s4s13;s18;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5501849 0.1591315 0.1314176 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 11290 LenP2D= 35366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.15D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 232 232 232 232 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -938.268815421470 -938.371404069913 -0.102588648444 -938.443159179929 -0.071755110016 -936.089009967772 2.354149212157 -938.331858433270 -2.242848465498 -938.570486906037 -0.238628472767 -938.582885576624 -0.012398670587 -938.585071850295 -0.002186273671 -938.585759086660 -0.000687236365 -938.585778168164 -0.000019081504 -938.585674002457 0.000104165708 -938.585673427753 0.000000574703 -938.585674761615 -0.000001333862 -938.585674778250 -0.000000016635 -938.585674878035 -0.000000099785 -938.585674884149 -0.000000006114 -938.585674884243 -0.000000000094 -938.585674884290 -0.000000000047 -938.585674884283 0.000000000007 -938.585674884 19 9.340935961411e+02 -5.305414805348e+03 1.875923533587e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439655354. IVT= 198116 IEndB= 198116 NGot= 2818572288 MDV= 2386091267 LenX= 2386091267 LenY= 2386032262 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469305. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 4.49D+02 1.15D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 2.09D+02 2.60D+00. 123 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 6.02D-01 6.27D-02. 123 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 3.12D-04 1.63D-03. 73 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 3.55D-08 2.28D-05. 7 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 3.33D-12 1.96D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.01D-15 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 574 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.967 -14.506 206.592 -14.693 -1.582 119.974 429.365 -51.806 380.167 -40.015 1.955 193.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2561.700S Mon May 1 20:35:20 2017 -18.80888 -18.79552 -18.74010 -18.73955 -13.98143 -9.98351 -9.98289 -9.98177 -9.96330 -9.95442 -9.92540 -9.92487 -9.92413 -9.91976 -9.91632 -9.91563 -9.91185 -9.91160 -9.89320 -9.88936 -0.98503 -0.97685 -0.93387 -0.91274 -0.82719 -0.78849 -0.71496 -0.70658 -0.67931 -0.67643 -0.66657 -0.64300 -0.61335 -0.57214 -0.56827 -0.55912 -0.53437 -0.50995 -0.49044 -0.48694 -0.45940 -0.44754 -0.44489 -0.42645 -0.42337 -0.41314 -0.40492 -0.40216 -0.39919 -0.39513 -0.39090 -0.38864 -0.37782 -0.36748 -0.35814 -0.35587 -0.34867 -0.33841 -0.33640 -0.33299 -0.32883 -0.31947 -0.31517 -0.29728 -0.29515 -0.29384 -0.28958 -0.27977 -0.27132 -0.23745 -0.21487 -0.20206 -0.18704 -0.18465 -0.15696 -0.08305 -0.03986 -0.00085 0.02984 0.04729 0.06903 0.07854 0.08290 0.08957 0.09658 0.10532 0.10739 0.11536 0.12047 0.12615 0.13186 0.13607 0.14191 0.14302 0.14458 0.15711 0.15780 0.16396 0.16736 0.16895 0.17333 0.17735 0.17831 0.17972 0.18686 0.19261 0.19486 0.20262 0.21236 0.21565 0.21915 0.22195 0.22496 0.23042 0.23458 0.25071 0.25465 0.26570 0.26688 0.27240 0.27698 0.28298 0.28986 0.30145 0.31049 0.31194 0.32153 0.32313 0.32788 0.33551 0.34062 0.34317 0.34943 0.35100 0.35740 0.37029 0.37187 0.37602 0.38594 0.39516 0.39712 0.40594 0.40823 0.41737 0.42273 0.42595 0.43111 0.43365 0.44537 0.44999 0.45956 0.47302 0.47711 0.48919 0.50563 0.51914 0.53550 0.54045 0.57786 0.58308 0.59756 0.61969 0.63962 0.65005 0.68051 0.70157 0.71691 0.73255 0.74202 0.76013 0.77424 0.79636 0.81951 0.82390 0.83193 0.85371 0.85863 0.87488 0.88693 0.89165 0.90355 0.91229 0.92075 0.93691 0.95331 0.97124 0.97613 0.98304 0.98625 1.02462 1.03130 1.03985 1.05097 1.06168 1.07404 1.08618 1.09213 1.09884 1.10819 1.11608 1.12842 1.13528 1.14045 1.14643 1.15624 1.16059 1.18500 1.20791 1.23170 1.24991 1.27505 1.31831 1.36192 1.39211 1.45626 1.50621 1.53693 1.54619 1.69488 1.72823 1.75707 1.83787 22.27312 22.48003 22.49963 22.50593 22.52674 22.56094 22.57180 22.58951 22.60917 22.62785 22.65019 22.68964 22.69187 22.71605 22.77919 31.54615 41.53496 41.54085 41.55636 41.58149 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.250772 -0.237945 -0.260474 -0.220605 -0.098867 -0.353376 -0.383509 -0.369615 -0.311440 -0.327236 -0.270587 0.277275 0.190143 -0.510805 -0.311291 0.344185 -0.405584 0.115473 -0.793422 -0.534167 0.188459 0.201015 0.322328 0.178131 0.194712 0.208367 0.207458 0.187295 0.190077 0.217130 0.225633 0.196586 0.277773 0.243103 0.245397 0.233093 0.235320 0.260845 0.225077 0.226098 0.248722 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 O O O O N C C C C C C C C C C C C C C C -0.250772 -0.237945 -0.260474 -0.220605 -0.098867 0.036098 0.116950 0.033464 0.083312 0.079971 0.151632 0.277275 0.190143 -0.233032 -0.068187 0.344185 -0.160187 0.115473 -0.064164 0.165731 0.00000 2.62045509e+00 -1.02944258e+00 2.78307032e-01 2.51966910e+02 -1.45062911e+01 2.06592010e+02 -1.46932790e+01 -1.58159121e+00 1.19973694e+02 -9.4648 -2.4443 -0.0004 -0.0002 0.0005 6.7920 18.6208 26.9245 51.2527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3112 26.8566 51.2366 58.3200 72.9728 83.3617 100.8038 115.9522 139.2906 162.9355 163.9155 212.8980 220.7594 233.8422 249.3380 257.4338 265.4261 292.7673 323.9223 335.3751 345.3912 386.8945 412.7392 440.3807 458.3112 468.4646 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