Gaussian 09 GINC-KIMIK2069 CBGUSER 000093760 EM64L-G09RevD.01 30-Jun-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 241.17570319999987 0 1 AuxInfo=1/0/N:11,12,7,15,16,17,18,9,10,8,5,14,6,19,4,13,1,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,14.3,16.3,19.1/rA:39FO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s3;s6s8;s3;s7;s10s11;s2s6;s13;s14;s14;s15;s16;s1s17s18;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10881.inp" -scrdir="/scratch/" chk=000093760.chk nprocshared=4 mem=3GB #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 000093760 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 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 13 4 8 10 5 7 20 6 21 22 9 13 23 11 24 25 9 26 27 28 29 12 30 31 12 32 33 34 35 14 15 16 17 36 18 37 19 38 19 39 1.3393 1.2288 1.4766 1.4701 1.4715 1.5415 1.5397 1.0996 1.5276 1.0946 1.0995 1.526 1.5012 1.0962 1.524 1.0981 1.0967 1.5292 1.0974 1.0966 1.097 1.0988 1.5275 1.0981 1.0969 1.5223 1.0955 1.0969 1.0958 1.0974 1.4902 1.3772 1.3773 1.3948 1.0837 1.395 1.0858 1.3949 1.086 1.3949 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 3 3 3 5 5 7 4 4 4 6 6 21 5 5 5 9 9 13 4 4 4 11 11 24 3 3 3 9 9 26 6 6 6 8 8 28 3 3 3 12 12 30 7 7 7 12 12 32 10 10 10 11 11 34 2 2 6 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17 3 3 3 4 4 4 4 4 4 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 10 10 5 7 20 7 20 20 6 21 22 21 22 22 9 13 23 13 23 23 11 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 12 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 6 14 14 15 16 16 17 36 36 18 37 37 19 38 38 19 39 39 17 18 18 111.1877 111.463 109.7843 110.954 110.7763 109.4156 108.9871 108.4426 108.1916 113.3197 108.9096 108.5963 112.5769 107.496 105.5745 111.3002 111.3783 109.9006 110.4297 106.1154 107.5105 111.6257 110.0754 109.9699 109.0372 109.1958 106.8098 111.5649 109.3846 110.7711 107.5039 110.783 106.6477 112.5229 111.5232 108.4769 109.6994 108.354 105.9965 111.6174 110.74 109.7022 109.4591 107.9792 107.2043 110.2255 110.0773 109.591 110.096 109.6539 107.1431 111.0981 109.7533 109.6393 109.7126 109.5782 106.9684 120.8807 120.0298 119.0894 118.7164 118.697 122.5866 118.7091 123.4899 117.7905 118.709 122.0337 119.2565 120.0028 120.042 119.9547 119.993 120.0309 119.9761 119.9929 120.0077 119.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 8 8 8 10 10 10 4 4 4 10 10 10 4 4 4 8 8 8 3 3 3 7 7 7 20 20 20 3 3 3 5 5 5 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 13 13 13 23 23 23 5 5 9 9 23 23 4 4 4 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 2 2 6 6 13 13 16 16 13 13 15 15 14 14 36 36 14 14 37 37 15 15 38 38 16 16 39 39 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 4 4 4 8 8 8 8 8 8 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 7 20 5 7 20 9 26 27 9 26 27 12 30 31 12 30 31 6 21 22 6 21 22 6 21 22 11 24 25 11 24 25 11 24 25 9 13 23 9 13 23 9 13 23 8 28 29 8 28 29 8 28 29 2 14 2 14 2 14 12 32 33 12 32 33 12 32 33 6 28 29 6 28 29 6 28 29 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 15 16 15 16 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 1 18 1 18 1 17 1 17 58.4237 179.6159 -61.1904 -178.7244 -57.5321 61.6615 -59.9103 -178.7202 64.0045 176.2771 57.4673 -59.808 58.4119 -63.8118 178.0538 -177.9365 59.8398 -58.2946 -52.6128 -178.7413 66.758 -174.8522 59.0194 -55.4813 67.5815 -58.547 -173.0477 55.342 -65.8873 176.6997 177.6885 56.4592 -60.9538 -64.5865 174.1842 56.7712 47.2023 -76.5055 164.4595 171.3571 47.6493 -71.3857 -72.7974 163.4947 44.4598 -47.8538 -171.6206 72.0126 76.3916 -47.3752 -163.742 -167.3877 68.8456 -47.5213 121.9227 -58.1057 -2.2779 177.6938 -117.626 62.3457 -53.1437 -174.7802 67.6262 68.6867 -52.9497 -170.5434 -174.9494 63.4142 -54.1795 54.6809 179.4544 -65.2567 174.6055 -60.621 54.6678 -69.2272 55.5463 170.8352 -56.2167 -177.7299 65.0512 66.7402 -54.773 -171.9919 -176.8709 61.6159 -55.603 53.2243 174.7613 -68.0794 174.8497 -63.6133 53.546 -67.5079 54.0291 171.1884 149.9732 -30.0332 -29.9988 149.9949 -179.9993 -1.2053 0.0073 178.8014 -179.9958 -0.3289 -0.0024 179.6645 -0.0154 179.7413 -178.8785 0.8782 0.0056 179.9159 -179.6707 0.2396 179.9799 0.0188 0.223 -179.7381 -179.9749 -0.0139 0.1147 -179.9242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 234 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60490 LenC2= 10726 LenP2D= 34929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.07D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00514 0.00608 0.00671 0.00698 0.00951 0.01243 0.01394 0.01961 0.01993 0.02153 0.02156 0.02157 0.02161 0.02209 0.02264 0.02319 0.02374 0.02570 0.02930 0.03448 0.03558 0.04025 0.04061 0.04073 0.04328 0.04450 0.04571 0.04785 0.04932 0.05051 0.05186 0.05528 0.05747 0.05797 0.05925 0.06026 0.06131 0.06959 0.07890 0.07930 0.08114 0.08217 0.08309 0.08368 0.08529 0.09277 0.09307 0.09575 0.11165 0.11317 0.12027 0.13559 0.14952 0.15086 0.15364 0.15822 0.16000 0.16009 0.16150 0.18246 0.19407 0.20155 0.21681 0.22029 0.23876 0.24913 0.24971 0.25012 0.26573 0.27233 0.27579 0.27875 0.28999 0.29197 0.29284 0.29500 0.29912 0.32114 0.32737 0.33707 0.33763 0.33805 0.33872 0.33899 0.33975 0.33987 0.33995 0.34023 0.34046 0.34054 0.34065 0.34136 0.34181 0.34377 0.34477 0.34514 0.34883 0.35197 0.35278 0.35289 0.35660 0.35892 0.42128 0.42582 0.46322 0.46520 0.48909 0.49735 0.50199 0.90862 RFO step: Lambda=-1.41275502D-06. 1 2 3 0.00267925 0.00000338 0.00000000 0.00000202 0.00000120 0.00000120 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.65898 2.39598 2.81757 2.81497 2.81049 2.91891 2.92260 2.12597 2.95338 2.09034 2.09346 2.92611 2.90281 2.09714 2.91642 2.09533 2.09321 2.91008 2.09173 2.10744 2.08919 2.09170 2.90892 2.12219 2.09132 2.91763 2.09104 2.09713 2.09175 2.09256 2.85263 2.68719 2.68846 2.66518 2.06714 2.65853 2.06832 2.65654 2.06641 2.65957 2.06662 1.94062 1.95979 1.91922 1.91320 1.93132 1.91886 1.91378 1.90110 1.88516 1.97874 1.90159 1.87893 1.93956 1.88014 1.88139 1.90291 1.94816 1.87591 1.97599 1.89136 1.86578 1.95555 1.89161 1.89951 1.90656 1.93197 1.87656 1.95506 1.88004 1.94137 1.90361 1.90353 1.87822 1.97099 1.92155 1.88543 1.89945 1.89717 1.88737 1.95224 1.93564 1.88109 1.90011 1.92423 1.86878 1.91309 1.92701 1.91320 1.93441 1.90840 1.86713 1.92131 1.91117 1.90307 1.93418 1.91367 1.87974 2.12231 2.08175 2.07913 2.15182 2.05575 2.07551 2.10917 2.10446 2.06949 2.11438 2.05768 2.11112 2.06177 2.12700 2.09442 2.05856 2.12949 2.09514 2.06740 2.06883 2.14696 1.04077 -3.12953 -1.04857 -3.08370 -0.97081 1.11015 -1.03085 -3.12426 1.10455 3.07067 0.97726 -1.07710 1.00857 -1.11632 3.12649 -3.10400 1.05429 -0.98608 -0.99134 3.12228 1.08650 -3.11479 0.99883 -1.03695 1.10884 -1.06072 -3.09651 0.95357 -1.15141 3.09591 3.06612 0.96114 -1.07473 -1.14762 3.03059 0.99472 0.88847 -1.30751 2.93509 3.03727 0.84129 -1.19930 -1.18868 2.89853 0.85794 -0.85063 -2.97762 1.24810 1.32916 -0.79782 -2.85529 -2.88744 1.26876 -0.78870 1.90724 -1.23531 -0.24787 2.89277 -2.32923 0.81141 -0.95376 -3.08957 1.14098 1.14253 -0.99328 -3.04591 -3.07758 1.06979 -0.98285 0.94344 3.08282 -1.14856 3.02303 -1.12078 0.93103 -1.21338 0.92600 2.97781 -0.99660 -3.12714 1.10339 1.14860 -0.98194 -3.03460 -3.08941 1.06324 -0.98942 0.95961 3.07646 -1.13396 3.09101 -1.07533 0.99744 -1.13806 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0.00039 0.00039 0.00014 0.00029 0.00029 0.00007 0.00021 0.00021 -0.00072 -0.00109 -0.00100 -0.00111 -0.00149 -0.00139 -0.00110 -0.00147 -0.00138 0.00237 0.00230 0.00319 0.00312 0.00044 0.00116 0.00052 0.00124 -0.00061 0.00015 -0.00069 0.00007 -0.00006 -0.00012 -0.00076 -0.00082 0.00039 0.00004 -0.00039 -0.00075 0.00034 -0.00026 0.00040 -0.00019 -0.00050 0.00009 -0.00016 0.00044 -0.00118 0.00003 0.00019 0.00026 0.00022 -0.00006 0.00009 0.00053 0.00044 0.00027 0.00001 -0.00015 0.00011 -0.00009 0.00026 0.00008 0.00017 -0.00030 0.00009 0.00051 0.00012 0.00016 0.00001 0.00044 0.00018 0.00005 0.00018 0.00004 0.00019 0.00011 0.00083 0.00049 0.00013 0.00001 0.00015 0.00017 0.00002 0.00027 0.00010 0.00026 0.00009 0.00034 -0.00035 -0.00002 0.00046 -0.00026 -0.00026 0.00022 -0.00017 0.00000 -0.00007 -0.00014 0.00033 -0.00035 0.00040 -0.00015 0.00040 -0.00106 0.00005 -0.00026 0.00030 0.00062 0.00033 -0.00038 -0.00014 -0.00006 0.00003 0.00021 -0.00019 -0.00025 0.00004 0.00024 0.00013 0.00003 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-0.00015 0.00039 0.00113 0.00011 0.00064 0.00056 0.00072 0.00084 0.00053 0.00069 0.00081 0.00048 0.00063 0.00075 -0.00128 -0.00173 -0.00168 -0.00183 -0.00228 -0.00223 -0.00181 -0.00226 -0.00221 -0.00218 -0.00118 -0.00207 -0.00107 0.00142 0.00179 0.00042 0.00079 -0.00123 -0.00029 -0.00029 0.00064 -0.00028 -0.00031 -0.00065 -0.00067 0.00004 -0.00006 -0.00092 -0.00102 0.00045 0.00002 0.00048 0.00004 -0.00033 0.00010 -0.00024 0.00020 2.65780 2.39601 2.81776 2.81523 2.81071 2.91885 2.92269 2.12650 2.95382 2.09060 2.09346 2.92596 2.90292 2.09705 2.91668 2.09541 2.09338 2.90978 2.09182 2.10795 2.08931 2.09186 2.90893 2.12262 2.09150 2.91768 2.09122 2.09718 2.09194 2.09267 2.85346 2.68768 2.68859 2.66519 2.06729 2.65870 2.06834 2.65681 2.06650 2.65983 2.06671 1.94096 1.95944 1.91920 1.91366 1.93106 1.91860 1.91399 1.90094 1.88516 1.97867 1.90146 1.87926 1.93921 1.88054 1.88124 1.90330 1.94710 1.87596 1.97573 1.89166 1.86640 1.95587 1.89123 1.89938 1.90649 1.93200 1.87677 1.95487 1.87980 1.94141 1.90386 1.90366 1.87826 1.97046 1.92111 1.88584 1.89930 1.89762 1.88767 1.95245 1.93546 1.88108 1.90018 1.92418 1.86873 1.91313 1.92679 1.91341 1.93395 1.90881 1.86717 1.92173 1.91062 1.90320 1.93413 1.91362 1.87984 2.12200 2.08212 2.07906 2.15262 2.05572 2.07472 2.10965 2.10403 2.06944 2.11478 2.05780 2.11059 2.06197 2.12678 2.09443 2.05885 2.12922 2.09511 2.06767 2.06915 2.14636 1.03967 -3.13022 -1.04959 -3.08482 -0.97153 1.10910 -1.03106 -3.12450 1.10440 3.07069 0.97725 -1.07703 1.00890 -1.11611 3.12687 -3.10350 1.05468 -0.98552 -0.98967 3.12456 1.08885 -3.11323 1.00100 -1.03471 1.11037 -1.05858 -3.09429 0.95400 -1.15085 3.09650 3.06710 0.96224 -1.07360 -1.14672 3.03161 0.99578 0.88812 -1.30706 2.93533 3.03641 0.84123 -1.19956 -1.18967 2.89834 0.85755 -0.85167 -2.97779 1.24758 1.32686 -0.79926 -2.85708 -2.88892 1.26815 -0.78967 1.90980 -1.23286 -0.24482 2.89570 -2.32681 0.81371 -0.95306 -3.08818 1.14234 1.14292 -0.99220 -3.04487 -3.07696 1.07110 -0.98156 0.94458 3.08294 -1.14791 3.02390 -1.12092 0.93141 -1.21225 0.92611 2.97845 -0.99604 -3.12642 1.10423 1.14913 -0.98125 -3.03379 -3.08893 1.06387 -0.98867 0.95833 3.07473 -1.13564 3.08918 -1.07761 0.99521 -1.13987 0.97653 3.04934 2.99085 -0.13423 -0.14969 3.00840 -3.12468 0.00464 0.00024 3.12955 3.13067 -0.00598 0.00482 -3.13182 -0.00516 3.13522 -3.13472 0.00566 -0.00467 3.13899 3.13182 -0.00770 -3.13815 0.00539 0.00463 -3.13501 -3.14016 -0.00052 -0.00060 3.13904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000375 0.000054 0.009960 0.002681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.919200e-06 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 13 4 8 10 5 7 20 6 21 22 9 13 23 11 24 25 9 26 27 28 29 12 30 31 12 32 33 34 35 14 15 16 17 36 18 37 19 38 19 39 1.4071 1.2679 1.491 1.4896 1.4872 1.5446 1.5466 1.125 1.5629 1.1062 1.1078 1.5484 1.5361 1.1098 1.5433 1.1088 1.1077 1.5399 1.1069 1.1152 1.1056 1.1069 1.5393 1.123 1.1067 1.5439 1.1065 1.1098 1.1069 1.1073 1.5095 1.422 1.4227 1.4104 1.0939 1.4068 1.0945 1.4058 1.0935 1.4074 1.0936 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 4 4 8 3 3 3 5 5 7 4 4 4 6 6 21 5 5 5 9 9 13 4 4 4 11 11 24 3 3 3 9 9 26 6 6 6 8 8 28 3 3 3 12 12 30 7 7 7 12 12 32 10 10 10 11 11 34 2 2 6 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17 3 3 3 4 4 4 4 4 4 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 10 10 5 7 20 7 20 20 6 21 22 21 22 22 9 13 23 13 23 23 11 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 12 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 6 14 14 15 16 16 17 36 36 18 37 37 19 38 38 19 39 39 17 18 18 111.1892 112.2875 109.9635 109.6183 110.6563 109.9425 109.6512 108.9252 108.0117 113.3732 108.9533 107.655 111.1289 107.7242 107.7955 109.0286 111.6216 107.4815 113.2159 108.3668 106.9012 112.0446 108.3811 108.834 109.2376 110.6936 107.5188 112.0169 107.7185 111.2325 109.0689 109.0642 107.6142 112.9294 110.0966 108.0271 108.8304 108.6996 108.1384 111.855 110.9038 107.7785 108.8681 110.2502 107.0734 109.6118 110.4097 109.6183 110.8335 109.343 106.9789 110.0827 109.502 109.0377 110.8206 109.6455 107.7012 121.5995 119.2752 119.1253 123.2902 117.7858 118.9182 120.8467 120.5766 118.5729 121.1448 117.8965 120.9582 118.1305 121.8681 120.0014 117.9468 122.0106 120.0425 118.453 118.5351 123.0117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 8 8 8 10 10 10 4 4 4 10 10 10 4 4 4 8 8 8 3 3 3 7 7 7 20 20 20 3 3 3 5 5 5 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 13 13 13 23 23 23 5 5 9 9 23 23 4 4 4 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 2 2 6 6 13 13 16 16 13 13 15 15 14 14 36 36 14 14 37 37 15 15 38 38 16 16 39 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 4 4 4 8 8 8 8 8 8 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 7 20 5 7 20 9 26 27 9 26 27 12 30 31 12 30 31 6 21 22 6 21 22 6 21 22 11 24 25 11 24 25 11 24 25 9 13 23 9 13 23 9 13 23 8 28 29 8 28 29 8 28 29 2 14 2 14 2 14 12 32 33 12 32 33 12 32 33 6 28 29 6 28 29 6 28 29 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 15 16 15 16 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 1 18 1 18 1 17 1 59.6316 -179.3091 -60.0787 -176.6829 -55.6236 63.6068 -59.0635 -179.0071 63.2863 175.9367 55.993 -61.7135 57.7866 -63.9605 179.1346 -177.8463 60.4065 -56.4984 -56.7999 178.8936 62.2517 -178.4645 57.229 -59.4129 63.5316 -60.7749 -177.4168 54.6358 -65.9708 177.3826 175.6756 55.069 -61.5776 -65.7535 173.6399 56.9933 50.9056 -74.9145 168.1683 174.0226 48.2024 -68.7147 -68.1062 166.0737 49.1565 -48.7376 -170.605 71.5109 76.1555 -45.712 -163.596 -165.4379 72.6947 -45.1894 109.277 -70.7778 -14.2019 165.7433 -133.4549 46.4903 -54.6462 -177.0192 65.3734 65.4623 -56.9107 -174.5181 -176.3326 61.2944 -56.3129 54.0553 176.6327 -65.8075 173.2068 -64.2158 53.344 -69.5213 53.056 170.6159 -57.1008 -179.1718 63.2196 65.8099 -56.2611 -173.8697 -177.0099 60.9191 -56.6895 54.9818 176.2682 -64.9711 177.102 -61.6116 57.1491 -65.2058 56.0806 174.8413 171.4883 -7.6232 -8.4582 172.4304 -179.112 0.163 -0.0101 179.265 179.4445 -0.3255 0.293 -179.477 -0.2796 179.6525 -179.569 0.3632 -0.27 179.8544 179.493 -0.3826 -179.8288 0.3079 0.2378 -179.6255 -179.899 -0.0358 -0.0208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 241.17570319999987 AuxInfo=1/0/N:11,12,7,15,16,17,18,9,10,8,5,14,6,19,4,13,1,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,14.3,16.3,19.1/rA:39FO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s3;s6s8;s3;s7;s10s11;s2s6;s13;s14;s14;s15;s16;s1s17s18;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.288876 0.000000 8.539394 4.002220 0.000000 7.255923 3.759320 1.476569 0.000000 6.424412 3.457066 2.486828 1.541467 0.000000 6.448111 2.378452 2.944778 2.563974 1.527594 0.000000 7.708723 5.232596 2.482727 1.539725 2.508245 3.894016 0.000000 8.519757 3.065367 1.470070 2.431135 2.904108 2.540610 3.797485 0.000000 7.895601 2.691280 2.480319 2.921979 2.521059 1.525987 4.332572 1.529169 0.000000 9.492853 4.930696 1.471549 2.436350 3.804654 4.334463 2.896703 2.406453 3.777817 0.000000 8.814716 6.043742 2.929163 2.534361 3.877320 5.091985 1.524014 4.300307 5.242996 2.514946 0.000000 9.894031 6.146179 2.480943 2.913610 4.325026 5.258666 2.498843 3.777165 4.959159 1.527539 1.522317 0.000000 5.583348 1.228803 3.764927 3.200573 2.501784 1.501178 4.575696 3.160106 2.486243 4.913839 5.630614 5.929859 0.000000 4.093183 2.358670 4.873815 3.932112 3.082873 2.578619 5.010904 4.538091 3.882040 5.970998 6.154668 6.767968 1.490166 0.000000 3.637950 3.531432 5.516420 4.489088 3.280209 2.956284 5.348030 5.329650 4.423317 6.750517 6.680740 7.392859 2.467678 1.377212 0.000000 3.638164 2.831814 5.598819 4.600887 4.110337 3.771900 5.575421 5.288323 4.922617 6.458818 6.509567 7.222776 2.467470 1.377258 2.415917 0.000000 2.367993 4.704668 6.728044 5.559248 4.434756 4.327092 6.194849 6.648570 5.809928 7.887273 7.502159 8.395511 3.746627 2.384866 1.394779 2.789676 0.000000 2.368170 4.205185 6.795898 5.650015 5.079718 4.920684 6.392251 6.615648 6.198712 7.639209 7.350185 8.246210 3.746675 2.385066 2.789789 1.394967 2.416034 0.000000 1.339331 4.974026 7.289914 6.065471 5.214256 5.143992 6.671173 7.203091 6.571519 8.282662 7.808797 8.783859 4.244017 2.753852 2.415969 2.416012 1.394902 1.394902 0.000000 6.811612 3.311017 2.113949 1.099586 2.158156 2.856586 2.153363 2.686509 3.310934 2.696223 2.793667 3.300323 2.940761 3.552997 4.375119 3.924243 5.360226 4.999089 5.626372 0.000000 5.496832 3.799169 3.421392 2.160540 1.094614 2.194461 2.717785 3.888501 3.484985 4.590149 4.151418 4.922601 2.701359 2.704454 2.684332 3.633526 3.618166 4.369088 4.362578 2.463528 0.000000 7.087802 4.375363 2.776767 2.160105 1.099521 2.133639 2.685690 3.352658 2.838872 4.118733 4.103738 4.452593 3.413292 3.981072 3.888434 5.105989 4.991968 5.989374 5.940998 3.057713 1.747402 0.000000 6.389558 3.047563 3.857328 3.490377 2.162257 1.096250 4.649231 3.441672 2.111654 5.300487 5.963475 6.154631 2.108459 2.838227 2.753537 4.183340 4.102545 5.172162 5.139632 3.883151 2.608830 2.365987 0.000000 8.239738 5.843230 2.786020 2.176528 2.715625 4.128064 1.098087 4.135316 4.487904 3.338574 2.149452 2.800155 5.091916 5.570268 5.697934 6.315240 6.565841 7.108247 7.220746 3.066916 3.020454 2.426561 4.697269 0.000000 6.950514 5.458953 3.428351 2.174127 2.750305 4.205087 1.096672 4.597232 4.959591 3.878707 2.150436 3.445709 4.685461 4.784133 5.005323 5.226499 5.638923 5.836167 6.024925 2.463765 2.501764 3.029235 4.878530 1.762103 0.000000 9.580203 3.868676 2.106250 3.379949 3.892521 3.462913 4.586156 1.097399 2.133565 2.624370 4.887399 4.041142 4.122614 5.554808 6.330592 6.301242 7.675838 7.651817 8.255656 3.689049 4.923315 4.160526 4.219705 4.802517 5.491058 0.000000 8.217943 2.514933 2.122967 2.726529 3.334564 2.876977 4.143628 1.096585 2.175054 2.663893 4.502419 4.098659 2.943019 4.274918 5.298006 4.772902 6.552559 6.135926 6.908454 2.517472 4.136998 4.041633 3.875524 4.717642 4.811318 1.759629 0.000000 8.138202 2.504423 3.421922 3.910438 3.479612 2.181793 5.375982 2.161609 1.096958 4.563413 6.225387 5.872790 2.662793 4.095724 4.712997 5.069672 6.094791 6.374820 6.808846 4.114425 4.333798 3.850000 2.521882 5.580137 5.964963 2.463711 2.480883 0.000000 8.555905 3.755231 2.756430 3.358156 2.845409 2.144496 4.541143 2.145683 1.098819 4.074609 5.491491 5.100432 3.410499 4.686662 4.977879 5.838723 6.349894 7.045231 7.262887 4.013919 3.863057 2.724978 2.336407 4.428763 5.246617 2.404919 3.062171 1.753586 0.000000 9.238976 4.637060 2.125052 2.731442 4.155756 4.564171 3.321662 2.664758 4.108805 1.098127 2.808548 2.157981 4.803177 5.796161 6.747897 6.063387 7.826503 7.244722 8.045472 2.527520 4.813410 4.708031 5.618081 4.024907 4.116870 2.981186 2.449432 4.753925 4.647366 0.000000 10.445646 5.453651 2.111184 3.385802 4.594868 4.916554 3.883602 2.636120 4.042703 1.096929 3.448625 2.138003 5.568194 6.763981 7.551587 7.302942 8.757759 8.544406 9.202616 3.700755 5.487091 4.789184 5.817008 4.143292 4.913413 2.374659 2.993916 4.694151 4.197546 1.766837 0.000000 9.344312 7.081497 3.906484 3.482704 4.662792 5.993156 2.160762 5.327137 6.204291 3.464872 1.095461 2.159506 6.591247 7.003836 7.405751 7.348855 8.121868 8.070048 8.432259 3.802855 4.819332 4.731502 6.784905 2.439019 2.507596 5.866900 5.587542 7.221816 6.350190 3.815364 4.273777 0.000000 8.508158 5.879130 3.370512 2.835232 4.236612 5.338868 2.155652 4.541424 5.565722 2.816155 1.096895 2.154965 5.585650 6.007752 6.685096 6.132157 7.425620 6.932023 7.537874 2.649964 4.382031 4.702799 6.292536 3.053533 2.441529 5.191746 4.475539 6.457695 6.003678 2.666002 3.802806 1.763967 0.000000 10.682431 6.893477 3.421759 3.896197 5.364153 6.244553 3.449335 4.562440 5.872486 2.160000 2.154896 1.095801 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1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13093 0.86135 1.02499 0.90595 1.19816 1.31208 1.43372 0.36658 0.44200 0.48744 1.13246 0.85919 0.97177 0.85714 1.26108 1.02480 1.11119 0.39810 0.30599 0.26406 1.15938 0.83080 0.82871 0.79111 0.95596 0.90787 1.15782 0.08161 0.04114 0.33041 1.17433 0.81404 0.72968 0.54744 0.83541 0.85701 0.91359 -0.00290 -0.00065 0.12119 1.17424 0.81406 0.72182 0.65729 0.91090 0.86892 0.90531 0.19043 0.07616 0.17400 1.17421 0.81398 0.72099 0.61777 0.88540 0.88669 0.90342 0.08382 0.01443 0.12291 1.17425 0.81415 0.72375 0.62213 0.90105 0.87758 0.90302 0.13882 0.13119 0.16605 1.17427 0.81415 0.73140 0.62563 0.91928 0.82179 0.91789 0.17412 0.06466 0.19090 1.17423 0.81414 0.72122 0.64864 0.87486 0.90410 0.90710 0.09363 0.17434 0.14907 1.17429 0.81415 0.73344 0.60992 0.87354 0.90652 0.87347 0.11908 0.11156 0.16765 1.17424 0.81422 0.72350 0.61053 0.87806 0.89914 0.90466 0.09257 0.16736 0.17561 1.17424 0.81421 0.72468 0.60777 0.89193 0.86625 0.92477 0.14838 0.05816 0.18960 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5.8200 -4.4343 2.1886 0.5230 -1.9026 16.0021 -13.7817 41.0588 -5.8854 12.2699 7.2688 -6304.9452 -1449.3173 -611.9525 69.7713 23.5331 -43.9251 15.7534 -29.0022 11.4986 -1270.8478 -1030.1174 -362.4946 -1.4941 -7.7745 -27.5439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.17570319999987 AuxInfo=1/0/N:11,12,7,15,16,17,18,9,10,8,5,14,6,19,4,13,1,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,14.3,16.3,19.1/rA:39FO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s3;s6s8;s3;s7;s10s11;s2s6;s13;s14;s14;s15;s16;s1s17s18;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.396655 0.000000 9.021400 3.999608 0.000000 7.797430 3.676735 1.490992 0.000000 6.866711 3.467141 2.481008 1.544621 0.000000 6.645234 2.451163 2.987905 2.596877 1.562861 0.000000 8.364945 5.126853 2.498364 1.546572 2.526749 3.945229 0.000000 8.883770 3.137807 1.489616 2.459181 2.914638 2.574306 3.830593 0.000000 8.094798 2.848244 2.512028 2.953052 2.533414 1.548429 4.381284 1.539945 0.000000 10.093781 4.910951 1.487249 2.473245 3.825188 4.396012 2.915866 2.437961 3.821332 0.000000 9.561692 5.921003 2.952034 2.562297 3.912746 5.155362 1.543305 4.337001 5.298439 2.526954 0.000000 10.588178 6.101218 2.507178 2.955944 4.350067 5.330401 2.522915 3.820785 5.016711 1.539335 1.543945 0.000000 5.717564 1.267898 3.846326 3.242276 2.563465 1.536103 4.611079 3.260409 2.575359 5.016489 5.683518 6.025038 0.000000 4.209415 2.399619 5.084458 4.154187 3.269863 2.625946 5.242981 4.715467 3.962686 6.240727 6.428641 7.052610 1.509549 0.000000 3.697083 3.701996 5.664990 4.624286 3.408351 3.047270 5.467074 5.494903 4.543107 6.940699 6.837991 7.569526 2.580165 1.422001 0.000000 3.694101 2.801326 6.054516 5.105058 4.500807 3.906659 6.137191 5.631177 5.082623 7.022577 7.148198 7.848019 2.510979 1.422674 2.450023 0.000000 2.416796 4.859412 6.986064 5.837969 4.681933 4.456340 6.498443 6.877148 5.951572 8.208885 7.853008 8.736000 3.867395 2.463295 1.410354 2.833308 0.000000 2.419203 4.206437 7.304608 6.225160 5.532475 5.086736 7.071886 6.984679 6.375026 8.274484 8.121807 8.975633 3.820270 2.464451 2.838215 1.406836 2.472397 0.000000 1.407072 5.021843 7.673547 6.504333 5.570144 5.269035 7.199682 7.485418 6.703020 8.769645 8.410891 9.344738 4.310637 2.802344 2.415551 2.411585 1.405783 1.407385 0.000000 7.381097 3.125985 2.152430 1.125016 2.186028 2.868478 2.175672 2.721272 3.333210 2.768721 2.837787 3.381205 2.941404 3.786029 4.522132 4.470514 5.659406 5.613657 6.092625 0.000000 6.007429 3.786456 3.433171 2.172404 1.106160 2.216405 2.728020 3.922194 3.506423 4.633850 4.193765 4.961434 2.743825 2.910023 2.794790 4.072212 3.892933 4.896831 4.787366 2.507433 0.000000 7.548481 4.417228 2.715956 2.156624 1.107810 2.173464 2.726608 3.301810 2.808587 4.078271 4.138397 4.431859 3.487080 4.157538 4.027117 5.472808 5.252279 6.435179 6.306762 3.087653 1.788814 0.000000 6.412746 3.199527 3.909418 3.516219 2.171664 1.109761 4.689242 3.500383 2.170743 5.370710 6.022749 6.225917 2.140648 2.768469 2.744858 4.151935 4.100562 5.157902 5.098985 3.892535 2.580496 2.400297 0.000000 8.838816 5.776160 2.779391 2.168600 2.702924 4.169848 1.108800 4.149517 4.522461 3.333482 2.176896 2.799323 5.126945 5.763909 5.780812 6.814097 6.822707 7.721118 7.692950 3.086327 2.992579 2.431904 4.727573 0.000000 7.645883 5.302200 3.445752 2.173685 2.763559 4.231089 1.107679 4.625747 4.992676 3.914948 2.194745 3.494829 4.677859 4.990634 5.086763 5.783565 5.935216 6.542845 6.580880 2.468474 2.500008 3.096110 4.883830 1.787682 0.000000 9.931356 4.008225 2.108979 3.401566 3.900853 3.516419 4.605302 1.106894 2.170350 2.620289 4.900812 4.049986 4.252687 5.738127 6.508548 6.634705 7.904565 8.006970 8.527993 3.725632 4.954331 4.091707 4.306603 4.800004 5.512097 0.000000 8.598647 2.507563 2.160068 2.762349 3.362503 2.894879 4.181693 1.115212 2.176466 2.724620 4.545632 4.167512 3.018844 4.463236 5.481024 5.130057 6.802038 6.517071 7.206729 2.547208 4.192694 4.022262 3.920144 4.743500 4.841795 1.793321 0.000000 8.214261 2.702308 3.451835 3.931113 3.497247 2.190043 5.416205 2.166263 1.105552 4.601027 6.267569 5.926620 2.728419 4.110453 4.824838 5.082636 6.190064 6.394078 6.828198 4.109488 4.358180 3.840508 2.593433 5.617527 5.985161 2.517426 2.447944 0.000000 8.710228 3.925335 2.799656 3.397450 2.840237 2.164168 4.605739 2.165544 1.106879 4.127728 5.567669 5.169533 3.490576 4.734000 5.048998 5.970056 6.439912 7.189706 7.352544 4.051560 3.857935 2.665368 2.382250 4.476934 5.293661 2.444500 3.081288 1.791465 0.000000 9.891567 4.584433 2.159843 2.784307 4.210259 4.641438 3.346477 2.711730 4.167627 1.123014 2.808374 2.179174 4.915294 6.103861 6.981312 6.675854 8.196541 7.931083 8.581917 2.606169 4.897123 4.711127 5.707505 4.037177 4.158138 2.996951 2.516968 4.793968 4.718096 0.000000 10.976475 5.447171 2.107548 3.411208 4.586978 4.943411 3.915283 2.624580 4.042488 1.106678 3.493234 2.184847 5.650141 6.988046 7.710711 7.797185 9.032348 9.102824 9.622510 3.760814 5.506597 4.707790 5.857523 4.148014 4.959795 2.318421 3.019954 4.692011 4.207518 1.793228 0.000000 10.117691 6.960356 3.954339 3.521092 4.710432 6.073726 2.190267 5.387400 6.285683 3.496806 1.106531 2.196223 6.645049 7.270673 7.546793 7.985837 8.465470 8.857233 9.049043 3.845372 4.858838 4.796719 6.860337 2.500170 2.549935 5.907489 5.646736 7.291338 6.459668 3.823639 4.349352 0.000000 9.314752 5.681933 3.367898 2.851442 4.276146 5.377576 2.182527 4.542323 5.587523 2.805524 1.109754 2.179531 5.607033 6.290681 6.860392 6.803321 7.811688 7.755775 8.188485 2.670897 4.449050 4.747379 6.331733 3.093773 2.507714 5.169234 4.475474 6.453838 6.049272 2.624817 3.821054 1.781334 0.000000 11.453770 6.854142 3.455177 3.958807 5.410309 6.329588 3.494953 4.609784 5.934117 2.175420 2.196341 1.106906 6.915608 7.956164 8.554246 8.645079 9.698373 9.774120 10.225381 4.201316 5.990716 5.535996 7.265394 3.821022 4.355345 4.697390 4.818817 6.766812 6.124853 2.479604 2.523182 2.560424 2.504126 0.000000 11.037305 6.679961 2.778854 3.355728 4.503509 5.536104 2.800661 4.130016 5.153191 2.169739 2.181636 1.107335 6.466322 7.499834 7.861975 8.437593 9.049043 9.553146 9.796310 4.055490 5.172803 4.306986 6.299084 2.620861 3.823836 4.237203 4.721179 6.119216 5.066432 3.092149 2.488927 2.514374 3.094346 1.787959 0.000000 4.572051 4.071978 5.328297 4.376394 2.950310 2.698501 5.158511 5.245023 4.166245 6.700808 6.624902 7.272942 2.825197 2.191165 1.093883 3.448581 2.159030 3.931983 3.403317 4.544741 2.442014 3.302902 2.129943 5.271400 4.878803 6.203570 5.453498 4.573014 4.451404 6.916630 7.416447 7.294628 6.823774 8.316421 7.417347 0.000000 4.595260 2.427784 5.994592 5.198203 4.865748 4.187406 6.322185 5.445193 5.108026 6.804254 7.146401 7.737607 2.664042 2.163109 3.430722 1.094510 3.927439 2.182046 3.416772 4.410202 4.610818 5.905045 4.630220 7.099407 6.074377 6.386030 4.756590 4.996979 6.106667 6.312317 7.527344 8.049110 6.686394 8.440104 8.424558 4.340605 0.000000 2.638936 5.843492 7.627319 6.464160 5.209461 5.116590 6.973513 7.613404 6.613798 8.892661 8.392150 9.314237 4.769806 3.464303 2.193925 3.926438 1.093495 3.452449 2.170078 6.420890 4.373287 5.595184 4.603216 7.161300 6.363460 8.620889 7.652956 6.908795 6.957023 8.976680 9.714994 8.911324 8.446030 10.309967 9.530009 2.511072 5.020710 0.000000 2.642945 4.874687 8.133069 7.068312 6.509137 6.060767 7.890087 7.782874 7.273349 8.997441 8.827538 9.704052 4.702768 3.465821 3.931483 2.192315 3.452601 1.093609 2.172054 6.348555 5.881548 7.453136 6.194177 8.612742 7.332430 8.784898 7.204379 7.228023 8.144423 8.546745 9.828714 9.553767 8.352919 10.432908 10.355699 5.025110 2.549595 4.337521 0.000000 0.7924914 0.1742125 0.1602318 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= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 11935 NPrTT= 60490 LenC2= 10573 LenP2D= 34332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.66D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -850.037075902752 -850.163586927350 -0.126511024598 -850.305590902162 -0.142003974812 -847.317910727138 2.987680175023 -850.094847193058 -2.776936465920 -850.385994003062 -0.291146810004 -850.399798003017 -0.013803999955 -850.400613565179 -0.000815562162 -850.400914064004 -0.000300498824 -850.400919043048 -0.000004979044 -850.401148048166 -0.000229005118 -850.401148490752 -0.000000442586 -850.401148571324 -0.000000080572 -850.401148813511 -0.000000242188 -850.401148832821 -0.000000019309 -850.401148834898 -0.000000002077 -850.401148835064 -0.000000000166 -850.401148835047 0.000000000016 -850.401148835094 -0.000000000046 -850.401148835 19 8.474052816838e+02 -4.897115204010e+03 1.742797285872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45119641e-01 -4.85992237e-01 5.34584386e-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 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.040492105 -0.026155009 0.001917303 -0.007913531 0.028871916 -0.047726662 -0.005561139 0.000701024 0.006268977 0.000502586 -0.003465822 0.016466487 -0.009689776 -0.004485435 0.007230709 -0.001354359 0.008902323 0.002656105 0.001352237 -0.000339470 -0.001755646 -0.000879758 0.007477384 0.006910715 -0.009533595 0.002696218 0.004009835 -0.008518085 -0.003720333 0.008667002 -0.000521658 -0.003381487 0.000174060 -0.003665117 -0.000903920 -0.001568433 0.013120963 -0.016609193 0.020982415 -0.039204966 0.022096789 0.003240971 0.020015540 -0.011410820 0.018317751 0.015844304 -0.011006678 -0.018296536 0.009637141 -0.003037615 0.016328402 0.006783920 -0.006065101 -0.015938609 -0.035902410 0.023120725 -0.001322012 0.007373696 -0.002539913 -0.014750274 0.006208122 -0.003307515 -0.002151268 -0.005507242 -0.000763963 0.004053000 0.006533928 -0.001222675 0.008429374 -0.001648106 0.003680924 0.006020262 0.007642142 -0.002466745 0.000444067 -0.007082735 0.001240237 -0.000555183 0.007062859 0.000872760 -0.010733711 0.003896932 0.002525809 -0.004149511 -0.003921636 -0.001322350 0.005007386 0.005204075 -0.001386658 -0.014423931 -0.002046269 0.007378079 0.000446938 -0.002093475 -0.007133068 0.001514468 0.002857501 -0.001687879 -0.007419857 -0.005704340 -0.000838424 -0.005460409 -0.002243534 0.002132107 0.005846018 -0.005288182 0.002836292 0.003424761 -0.004698252 0.003968944 -0.002404469 0.004473241 -0.001991281 0.004614271 0.003976874 -0.003260176 -0.004314766 0.047726662 0.011387144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -850.420659904377 -850.420821190148 -0.000161285771 -850.420814136216 0.000007053932 -850.420823293190 -0.000009156974 -850.421125969830 -0.000302676640 -850.421126144882 -0.000000175052 -850.421126311558 -0.000000166676 -850.421126586246 -0.000000274687 -850.421126623910 -0.000000037664 -850.421126624437 -0.000000000528 -850.421126624440 -0.000000000003 -850.421126624436 0.000000000004 -850.421126624 12 8.461131710773e+02 -4.832896589386e+03 1.711522137852e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.287297 -18.757216 -13.978533 -10.009015 -9.992231 -9.938170 -9.934797 -9.933746 -9.933094 -9.930498 -9.920777 -9.916815 -9.908390 -9.903904 -9.901028 -9.891482 -9.888146 -9.887587 -9.885599 -1.116056 -0.952579 -0.837555 -0.806983 -0.740659 -0.718789 -0.707290 -0.706225 -0.681402 -0.647865 -0.600591 -0.583339 -0.570988 -0.560210 -0.549480 -0.522943 -0.500968 -0.489072 -0.477788 -0.449185 -0.434487 -0.430453 -0.420808 -0.414960 -0.407786 -0.404243 -0.402310 -0.394364 -0.388932 -0.375782 -0.370343 -0.360538 -0.357105 -0.349555 -0.345779 -0.339000 -0.323169 -0.321096 -0.316044 -0.312854 -0.312226 -0.297181 -0.292537 -0.285328 -0.275742 -0.263360 -0.255603 -0.252511 -0.238917 -0.205717 -0.157680 -0.102009 -0.064370 -0.017273 0.036169 0.074279 0.085352 0.088487 0.093987 0.099055 0.104611 0.107421 0.110389 0.124507 0.128364 0.131734 0.133842 0.139582 0.143570 0.146306 0.151088 0.158823 0.162603 0.174242 0.177179 0.179384 0.189498 0.192955 0.194959 0.199456 0.203583 0.206131 0.208523 0.212825 0.220007 0.221609 0.236056 0.237967 0.240824 0.252901 0.259686 0.261835 0.267339 0.277884 0.284707 0.289511 0.301831 0.305699 0.313966 0.319628 0.325850 0.327886 0.329928 0.344824 0.351509 0.353785 0.359909 0.364735 0.367362 0.370316 0.375363 0.380952 0.390010 0.394564 0.403182 0.406796 0.421998 0.429395 0.436401 0.442580 0.443303 0.461260 0.471051 0.473829 0.486442 0.493441 0.497930 0.502939 0.509725 0.520338 0.524275 0.542795 0.566538 0.574456 0.599153 0.601314 0.608355 0.623669 0.632578 0.645619 0.658961 0.692944 0.734516 0.763466 0.784929 0.802316 0.819073 0.843021 0.849516 0.868235 0.880777 0.886958 0.894158 0.898881 0.935430 0.941184 0.946560 0.962416 0.969151 0.972551 0.978083 0.999827 1.017082 1.035408 1.036236 1.045680 1.060808 1.084067 1.099526 1.114399 1.120272 1.124367 1.153942 1.165482 1.167843 1.183506 1.196326 1.204602 1.210092 1.240968 1.259361 1.274180 1.317522 1.341595 1.412577 1.447868 1.453122 1.472908 1.532201 1.599793 1.726082 1.915529 22.287885 22.461585 22.492919 22.543985 22.558721 22.577271 22.594811 22.622249 22.634172 22.666922 22.674555 22.680935 22.690372 22.695278 22.709081 22.755374 31.581580 41.556631 52.975988 37.167851 29.116707 22.048710 15.957560 15.955420 15.954330 15.954129 15.953377 15.954198 15.954433 15.958772 15.956647 15.958114 15.957604 15.956273 15.956912 15.958226 15.956869 15.957605 3.670304 2.609248 1.648182 1.571190 1.457355 1.423679 1.626749 1.751138 1.471382 1.491624 1.707155 1.541161 1.539058 1.541521 1.384464 1.451588 1.562765 1.182226 2.007120 1.505313 1.270854 1.290761 1.192275 1.228738 1.568396 1.341387 1.602427 1.260768 1.123141 1.610377 1.339369 1.414252 1.513157 1.810047 1.845462 1.382657 1.576668 1.581760 1.346250 1.790340 1.485956 1.287052 1.182824 1.321472 1.158269 1.389913 1.250738 1.440837 1.714138 2.294518 1.664826 1.864279 1.400340 1.864124 2.374683 1.408420 1.611552 1.349806 1.359518 1.077712 1.127377 1.390048 1.287123 1.160137 1.324062 1.210894 1.313260 1.297380 1.204459 1.367020 1.313766 1.223293 1.509247 1.303753 1.162086 1.340589 1.416657 1.304729 1.384374 1.269115 1.258774 1.449681 1.449130 1.378459 1.436695 1.396298 1.277778 1.453276 1.546849 1.551196 1.365323 1.523434 1.794964 1.701475 1.327960 1.312581 1.341837 1.456800 1.606301 1.909566 1.448567 1.641015 1.718656 1.820042 1.952623 1.821272 1.789560 1.607666 1.871540 1.955938 1.920413 1.825476 1.940793 1.688703 1.945641 1.868091 1.707870 1.936175 2.372611 2.422862 2.437471 2.322083 2.312253 1.896992 1.929277 2.267219 2.177464 2.113440 2.398093 2.119625 2.125364 2.201284 1.916020 2.372076 2.073876 2.932731 2.320614 2.222107 1.965447 2.166985 2.192620 2.242197 2.398824 2.222135 2.396770 2.240715 2.279715 2.716979 2.861303 2.776556 3.143324 2.870640 2.700250 2.744871 2.948222 2.889592 2.946896 2.968508 2.980783 2.903651 2.878521 2.939537 3.050883 2.964262 2.911499 3.018287 2.779031 2.804409 3.103696 2.711711 2.880312 2.917764 2.838583 2.716090 2.714513 2.724200 2.688290 2.715620 2.724258 2.748055 2.819233 2.747800 2.870345 2.806244 2.788339 2.874101 2.932223 2.943540 3.031925 4.268277 5.134847 6.416839 57.407339 57.411696 57.410667 57.407346 57.406283 57.415783 57.414042 57.401791 57.403060 57.396089 57.389924 57.373194 57.382652 57.385767 57.393748 57.382014 80.072190 105.842896 135.435058 8.461131710773D+02 PT2981.300S 2017-06-30T00:42:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.163214 -0.185785 -0.084814 0.010862 -0.493129 -0.223605 -0.451985 -0.434101 -0.461325 -0.383612 -0.439897 -0.399980 0.064485 0.390527 -0.348922 -0.370735 -0.415965 -0.386266 0.320392 0.199751 0.228977 0.221359 0.240605 0.209268 0.199367 0.213396 0.237498 0.219950 0.213415 0.177355 0.217527 0.218584 0.198730 0.194690 0.208939 0.256704 0.280569 0.259570 0.260815 0.00000 -9.93817 -9.93480 -9.93375 -9.93309 -9.93050 -9.92078 -9.91682 -9.90839 -9.90390 -9.90103 -9.89148 -9.88815 -9.88759 -9.88560 -1.11606 -0.95258 -0.83755 -0.80698 -0.74066 -0.71879 -0.70729 -0.70622 -0.68140 -0.64786 -0.60059 -0.58334 -0.57099 -0.56021 -0.54948 -0.52294 -0.50097 -0.48907 -0.47779 -0.44919 -0.43449 -0.43045 -0.42081 -0.41496 -0.40779 -0.40424 -0.40231 -0.39436 -0.38893 -0.37578 -0.37034 -0.36054 -0.35711 -0.34956 -0.34578 -0.33900 -0.32317 -0.32110 -0.31604 -0.31285 -0.31223 -0.29718 -0.29254 -0.28533 -0.27574 -0.26336 -0.25560 -0.25251 -0.23892 -0.20572 -0.15768 -0.10201 -0.06437 -0.01727 0.03617 0.07428 0.08535 0.08849 0.09399 0.09906 0.10461 0.10742 0.11039 0.12451 0.12836 0.13173 0.13384 0.13958 0.14357 0.14631 0.15109 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|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 1.13099 0.86132 1.02660 0.91642 1.15053 1.33726 1.42748 0.37276 0.47661 0.49712 1.13253 0.85914 0.97493 0.86823 1.27220 1.00196 1.09265 0.42052 0.34410 0.24996 1.15944 0.83078 0.83074 0.79668 0.93676 0.90126 1.16037 0.08113 0.05348 0.34733 1.17437 0.81406 0.72905 0.55653 0.83189 0.84687 0.90590 0.00846 -0.00415 0.13565 1.17430 0.81407 0.72190 0.66882 0.89916 0.86090 0.89805 0.17774 0.08515 0.18104 1.17429 0.81400 0.71779 0.64420 0.87677 0.87180 0.88432 0.08382 0.02792 0.11276 1.17429 0.81417 0.72244 0.63778 0.89141 0.87402 0.89671 0.12694 0.12822 0.16278 1.17432 0.81417 0.73037 0.63819 0.90690 0.81595 0.91137 0.14942 0.07206 0.19706 1.17427 0.81415 0.72104 0.66001 0.86587 0.89128 0.90815 0.08527 0.16792 0.15472 1.17435 0.81418 0.73199 0.62452 0.85139 0.90456 0.86984 0.10477 0.11569 0.17246 1.17429 0.81424 0.72218 0.62932 0.86618 0.89063 0.89917 0.08889 0.16573 0.17288 1.17429 0.81423 0.72355 0.62450 0.88464 0.85784 0.91849 0.14673 0.05945 0.18830 1.17466 0.81367 0.78918 0.39760 0.88069 0.70508 0.86222 0.05977 0.15205 0.07491 1.17436 0.81384 0.75099 0.48553 0.88387 0.81009 0.91176 -0.04135 0.16768 -0.27045 1.17439 0.81397 0.75392 0.56525 0.89491 0.77355 0.93784 0.07913 0.19894 0.12707 1.17441 0.81400 0.75589 0.55915 0.88288 0.76304 0.95527 0.07720 0.18623 0.16467 1.17433 0.81411 0.74860 0.55213 0.89580 0.81181 0.92745 0.10939 0.23227 0.13422 1.17434 0.81411 0.74942 0.56034 0.90855 0.80576 0.91892 0.11932 0.21293 0.10972 1.17457 0.81394 0.78556 0.32710 0.70450 0.79422 0.97400 0.04358 0.15570 -0.10496 0.51188 0.28868 0.51505 0.26792 0.51105 0.26973 0.51486 0.25724 0.51179 0.29059 0.51427 0.29295 0.51722 0.27809 0.51008 0.25486 0.51122 0.28071 0.51315 0.27847 0.51032 0.31914 0.51701 0.27275 0.51552 0.27062 0.51320 0.29324 0.51395 0.29388 0.51238 0.28477 0.51662 0.23457 0.50838 0.20694 0.50922 0.23071 0.50887 0.22928 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 F O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.197098 -0.216227 -0.097979 0.001365 -0.481136 -0.207670 -0.428749 -0.409797 -0.442672 -0.363741 -0.423522 -0.392022 0.090168 0.313677 -0.318967 -0.332735 -0.400089 -0.373413 0.331785 0.199434 0.217033 0.219223 0.227897 0.197620 0.192783 0.204688 0.235058 0.208070 0.208380 0.170540 0.210236 0.213861 0.193562 0.192172 0.202854 0.248806 0.284685 0.260071 0.261847 0.00000 -1.92933622e-01 -3.09860617e-01 6.20514396e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4904 -0.7876 1.5772 1.8298 -119.9697 -115.5364 -108.9049 3.0619 1.7057 3.5197 -5.1660 -0.7327 5.8988 3.0619 1.7057 3.5197 -41.1125 9.5277 7.7803 -4.4021 19.2742 -23.7079 41.0524 -5.8475 9.0725 1.2373 -7308.3932 -1297.4665 -634.8508 31.5820 -12.5530 -107.2138 51.1151 -11.4074 51.8090 -1384.2179 -1144.1054 -344.6405 1.3918 2.5955 -45.1542 0 -850.4211266 8.154E-9 1.018E-4 -3.8408298,-0.5447563,4.3855861,2.2764746,1.268183,2.6168084 C01 [X(C16H20F1N1O1)] -0.1929336 -0.3098606 0.6205144 @ -0.000344735 0.000146578 -0.000030453 -0.000123865 0.000090427 -0.000089364 0.000006301 -0.000001060 0.000063918 0.000049305 0.000009173 0.000240830 -0.000095241 -0.000134066 0.000004578 -0.000007919 0.000293797 -0.000022848 -0.000040918 -0.000027373 -0.000025799 0.000096909 0.000143860 0.000118299 -0.000097588 -0.000030451 0.000056470 -0.000109722 -0.000077122 0.000089452 -0.000005164 0.000015946 -0.000090535 0.000045549 0.000002025 0.000061866 -0.000051447 0.000005984 -0.000052233 -0.000307259 0.000051398 0.000046218 0.000384408 -0.000147476 0.000081174 0.000073619 -0.000100820 0.000005707 -0.000089927 0.000028423 0.000058344 -0.000020756 0.000064555 -0.000080604 0.000515309 -0.000218460 0.000031939 0.000062796 -0.000008952 -0.000160963 0.000075789 -0.000040501 -0.000016926 0.000012084 -0.000026260 0.000005403 -0.000009031 -0.000034397 0.000009403 -0.000017896 0.000035983 0.000010853 0.000051978 -0.000019263 -0.000028238 -0.000043937 -0.000009840 0.000007957 0.000066384 -0.000008421 -0.000138277 0.000044643 -0.000007103 -0.000035383 -0.000008147 -0.000009617 0.000055785 0.000050148 0.000002478 -0.000133685 -0.000031374 0.000052765 -0.000000075 -0.000036535 -0.000030859 0.000031018 -0.000000019 -0.000025189 -0.000021171 -0.000022826 0.000024169 -0.000080284 -0.000008928 -0.000014647 0.000025290 -0.000083723 -0.000031537 0.000012934 0.000012220 0.000036405 -0.000004405 0.000010641 0.000002357 0.000017811 -0.000001128 -0.000002908 -0.000024009 241.17570319999987 AuxInfo=1/0/N:11,12,7,15,16,17,18,9,10,8,5,14,6,19,4,13,1,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,14.3,16.3,19.1/rA:39FO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s3;s6s8;s3;s7;s10s11;s2s6;s13;s14;s14;s15;s16;s1s17s18;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000093760 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H20FNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.17570319999987 0 1 AuxInfo=1/0/N:11,12,7,15,16,17,18,9,10,8,5,14,6,19,4,13,1,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,14.3,16.3,19.1/rA:39FO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s3;s6s8;s3;s7;s10s11;s2s6;s13;s14;s14;s15;s16;s1s17s18;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11509.inp" -scrdir="/scratch/" chk=000093760-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000093760 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 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000547 0.000174 0.037200 0.013285 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.300655e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1424.8401337651 230 536 230 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.17570319999987 AuxInfo=1/0/N:11,12,7,15,16,17,18,9,10,8,5,14,6,19,4,13,1,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,14.3,16.3,19.1/rA:39FO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s3;s6s8;s3;s7;s10s11;s2s6;s13;s14;s14;s15;s16;s1s17s18;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.396655 0.000000 9.021400 3.999608 0.000000 7.797430 3.676735 1.490992 0.000000 6.866712 3.467142 2.481007 1.544621 0.000000 6.645234 2.451163 2.987905 2.596876 1.562861 0.000000 8.364945 5.126854 2.498365 1.546572 2.526749 3.945229 0.000000 8.883770 3.137808 1.489615 2.459181 2.914638 2.574306 3.830593 0.000000 8.094797 2.848244 2.512028 2.953052 2.533414 1.548430 4.381285 1.539946 0.000000 10.093780 4.910952 1.487249 2.473245 3.825188 4.396012 2.915866 2.437961 3.821332 0.000000 9.561692 5.921003 2.952034 2.562298 3.912746 5.155362 1.543306 4.337000 5.298440 2.526953 0.000000 10.588177 6.101218 2.507178 2.955944 4.350067 5.330401 2.522915 3.820785 5.016711 1.539335 1.543945 0.000000 5.717564 1.267899 3.846326 3.242275 2.563465 1.536102 4.611078 3.260409 2.575359 5.016488 5.683517 6.025038 0.000000 4.209415 2.399619 5.084458 4.154187 3.269863 2.625945 5.242981 4.715468 3.962686 6.240727 6.428641 7.052610 1.509549 0.000000 3.697083 3.701997 5.664990 4.624286 3.408351 3.047270 5.467073 5.494904 4.543107 6.940700 6.837992 7.569526 2.580165 1.422001 0.000000 3.694100 2.801326 6.054516 5.105058 4.500807 3.906659 6.137191 5.631177 5.082623 7.022578 7.148198 7.848019 2.510979 1.422674 2.450024 0.000000 2.416796 4.859412 6.986063 5.837969 4.681933 4.456340 6.498442 6.877148 5.951571 8.208884 7.853008 8.735999 3.867394 2.463294 1.410353 2.833308 0.000000 2.419203 4.206437 7.304608 6.225160 5.532476 5.086736 7.071886 6.984679 6.375025 8.274484 8.121807 8.975633 3.820270 2.464451 2.838216 1.406836 2.472397 0.000000 1.407072 5.021843 7.673547 6.504333 5.570144 5.269034 7.199682 7.485418 6.703020 8.769645 8.410891 9.344737 4.310637 2.802344 2.415551 2.411585 1.405783 1.407385 0.000000 7.381096 3.125985 2.152430 1.125016 2.186028 2.868478 2.175672 2.721272 3.333209 2.768721 2.837788 3.381205 2.941403 3.786029 4.522132 4.470514 5.659406 5.613657 6.092625 0.000000 6.007429 3.786456 3.433171 2.172404 1.106160 2.216405 2.728020 3.922194 3.506423 4.633850 4.193765 4.961434 2.743824 2.910023 2.794790 4.072213 3.892933 4.896831 4.787366 2.507432 0.000000 7.548481 4.417228 2.715956 2.156623 1.107809 2.173464 2.726608 3.301810 2.808587 4.078271 4.138397 4.431859 3.487080 4.157538 4.027117 5.472808 5.252279 6.435179 6.306762 3.087652 1.788814 0.000000 6.412747 3.199528 3.909418 3.516219 2.171664 1.109761 4.689242 3.500384 2.170743 5.370711 6.022750 6.225918 2.140648 2.768469 2.744858 4.151936 4.100562 5.157902 5.098985 3.892535 2.580496 2.400297 0.000000 8.838816 5.776160 2.779391 2.168599 2.702924 4.169848 1.108800 4.149516 4.522462 3.333481 2.176896 2.799322 5.126944 5.763909 5.780812 6.814098 6.822707 7.721118 7.692951 3.086327 2.992579 2.431904 4.727574 0.000000 7.645883 5.302200 3.445751 2.173685 2.763559 4.231088 1.107678 4.625747 4.992676 3.914947 2.194745 3.494828 4.677858 4.990634 5.086763 5.783565 5.935216 6.542846 6.580880 2.468474 2.500008 3.096109 4.883830 1.787682 0.000000 9.931356 4.008225 2.108979 3.401566 3.900852 3.516419 4.605302 1.106894 2.170349 2.620289 4.900812 4.049986 4.252687 5.738127 6.508548 6.634705 7.904565 8.006970 8.527993 3.725632 4.954331 4.091707 4.306603 4.800004 5.512097 0.000000 8.598646 2.507563 2.160068 2.762349 3.362503 2.894879 4.181694 1.115211 2.176466 2.724620 4.545632 4.167512 3.018844 4.463236 5.481024 5.130057 6.802038 6.517070 7.206729 2.547208 4.192694 4.022262 3.920144 4.743499 4.841795 1.793321 0.000000 8.214261 2.702309 3.451835 3.931113 3.497247 2.190043 5.416205 2.166264 1.105551 4.601027 6.267570 5.926620 2.728420 4.110454 4.824839 5.082637 6.190064 6.394079 6.828199 4.109488 4.358180 3.840508 2.593433 5.617527 5.985161 2.517426 2.447944 0.000000 8.710229 3.925335 2.799656 3.397450 2.840238 2.164168 4.605739 2.165545 1.106880 4.127728 5.567669 5.169533 3.490576 4.734000 5.048999 5.970057 6.439912 7.189706 7.352545 4.051560 3.857935 2.665369 2.382251 4.476934 5.293661 2.444499 3.081288 1.791464 0.000000 9.891567 4.584433 2.159843 2.784308 4.210259 4.641438 3.346477 2.711730 4.167627 1.123013 2.808373 2.179173 4.915294 6.103862 6.981313 6.675855 8.196541 7.931083 8.581917 2.606169 4.897122 4.711126 5.707506 4.037176 4.158137 2.996952 2.516968 4.793969 4.718096 0.000000 10.976476 5.447172 2.107549 3.411208 4.586978 4.943411 3.915284 2.624579 4.042489 1.106678 3.493234 2.184847 5.650141 6.988047 7.710712 7.797186 9.032348 9.102825 9.622510 3.760814 5.506597 4.707790 5.857524 4.148014 4.959795 2.318421 3.019955 4.692012 4.207519 1.793228 0.000000 10.117691 6.960356 3.954339 3.521092 4.710431 6.073726 2.190267 5.387400 6.285684 3.496806 1.106531 2.196223 6.645048 7.270673 7.546793 7.985837 8.465470 8.857233 9.049043 3.845372 4.858838 4.796719 6.860338 2.500170 2.549934 5.907489 5.646736 7.291339 6.459668 3.823638 4.349352 0.000000 9.314752 5.681934 3.367898 2.851442 4.276147 5.377576 2.182527 4.542323 5.587523 2.805524 1.109753 2.179530 5.607033 6.290682 6.860393 6.803322 7.811688 7.755775 8.188485 2.670899 4.449050 4.747379 6.331734 3.093773 2.507714 5.169235 4.475475 6.453839 6.049272 2.624817 3.821054 1.781333 0.000000 11.453770 6.854143 3.455178 3.958808 5.410309 6.329589 3.494954 4.609784 5.934118 2.175420 2.196341 1.106906 6.915608 7.956165 8.554247 8.645080 9.698374 9.774121 10.225381 4.201317 5.990717 5.535996 7.265395 3.821022 4.355345 4.697391 4.818818 6.766813 6.124854 2.479604 2.523183 2.560424 2.504126 0.000000 11.037304 6.679961 2.778854 3.355728 4.503508 5.536104 2.800661 4.130016 5.153192 2.169739 2.181636 1.107335 6.466321 7.499834 7.861974 8.437593 9.049043 9.553146 9.796310 4.055490 5.172802 4.306985 6.299084 2.620860 3.823835 4.237203 4.721179 6.119216 5.066431 3.092148 2.488927 2.514375 3.094347 1.787960 0.000000 4.572051 4.071978 5.328297 4.376393 2.950310 2.698500 5.158510 5.245023 4.166245 6.700808 6.624902 7.272941 2.825197 2.191164 1.093883 3.448582 2.159030 3.931983 3.403317 4.544741 2.442014 3.302902 2.129943 5.271399 4.878802 6.203570 5.453498 4.573015 4.451405 6.916630 7.416448 7.294627 6.823774 8.316421 7.417346 0.000000 4.595260 2.427784 5.994592 5.198202 4.865748 4.187406 6.322185 5.445193 5.108025 6.804253 7.146401 7.737606 2.664043 2.163110 3.430722 1.094510 3.927439 2.182046 3.416772 4.410201 4.610818 5.905045 4.630221 7.099407 6.074376 6.386030 4.756589 4.996980 6.106668 6.312317 7.527344 8.049110 6.686394 8.440104 8.424557 4.340606 0.000000 2.638936 5.843492 7.627319 6.464159 5.209461 5.116590 6.973512 7.613404 6.613798 8.892661 8.392150 9.314237 4.769805 3.464302 2.193924 3.926437 1.093495 3.452449 2.170078 6.420889 4.373287 5.595184 4.603216 7.161300 6.363460 8.620888 7.652955 6.908796 6.957023 8.976679 9.714994 8.911323 8.446030 10.309967 9.530008 2.511072 5.020710 0.000000 2.642944 4.874687 8.133070 7.068312 6.509138 6.060767 7.890088 7.782874 7.273349 8.997441 8.827539 9.704052 4.702768 3.465821 3.931483 2.192315 3.452601 1.093610 2.172054 6.348555 5.881549 7.453136 6.194177 8.612742 7.332430 8.784899 7.204379 7.228024 8.144424 8.546745 9.828714 9.553767 8.352920 10.432908 10.355699 5.025110 2.549596 4.337520 0.000000 C16H20FNO 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 0 241.17570319999987 AuxInfo=1/0/N:11,12,7,15,16,17,18,9,10,8,5,14,6,19,4,13,1,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,14.3,16.3,19.1/rA:39FO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s3;s6s8;s3;s7;s10s11;s2s6;s13;s14;s14;s15;s16;s1s17s18;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7924913 0.1742125 0.1602318 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= 11935 NPrTT= 60490 LenC2= 10573 LenP2D= 34332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.66D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 225 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -850.081752520614 -850.195325810011 -0.113573289397 -850.296745607118 -0.101419797107 -847.318169231529 2.978576375589 -850.082926262073 -2.764757030543 -850.400857095096 -0.317930833023 -850.418532693270 -0.017675598175 -850.420387662424 -0.001854969154 -850.420972160225 -0.000584497801 -850.420984429916 -0.000012269691 -850.420986693435 -0.000002263519 -850.421268784424 -0.000282090989 -850.421269587674 -0.000000803250 -850.421269282881 0.000000304793 -850.421269699803 -0.000000416921 -850.421269715141 -0.000000015339 -850.421269716541 -0.000000001400 -850.421269716734 -0.000000000193 -850.421269716720 0.000000000014 -850.421269717 19 8.461125958487e+02 -4.832896306312e+03 1.711522306981e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 402653184 MDV= 49609818 LenX= 49609818 LenY= 49556477 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037436. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.43D+02 1.25D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.08D+02 3.17D+00. 117 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 5.97D-01 7.95D-02. 117 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 3.18D-04 1.75D-03. 69 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 3.16D-08 1.79D-05. 5 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 4.58D-12 1.57D-07. 1 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.76D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 543 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.572 -23.272 149.460 0.120 9.234 153.780 358.355 -75.205 256.861 -0.821 42.676 321.396 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3196.900S 2017-06-30T00:56:01.000+02:00 -24.28729 -18.75720 -13.97857 -10.00901 -9.99221 -9.93816 -9.93478 -9.93373 -9.93309 -9.93049 -9.92078 -9.91682 -9.90841 -9.90393 -9.90102 -9.89150 -9.88816 -9.88760 -9.88560 -1.11605 -0.95257 -0.83758 -0.80698 -0.74066 -0.71880 -0.70728 -0.70622 -0.68141 -0.64787 -0.60059 -0.58333 -0.57099 -0.56021 -0.54949 -0.52294 -0.50096 -0.48907 -0.47778 -0.44918 -0.43449 -0.43046 -0.42081 -0.41496 -0.40778 -0.40424 -0.40231 -0.39438 -0.38893 -0.37578 -0.37035 -0.36054 -0.35710 -0.34955 -0.34578 -0.33899 -0.32317 -0.32109 -0.31605 -0.31285 -0.31222 -0.29718 -0.29254 -0.28533 -0.27574 -0.26336 -0.25560 -0.25251 -0.23891 -0.20570 -0.15768 -0.10201 -0.06436 -0.01727 0.03618 0.07428 0.08535 0.08849 0.09399 0.09905 0.10461 0.10741 0.11038 0.12451 0.12835 0.13173 0.13385 0.13958 0.14357 0.14631 0.15108 0.15882 0.16260 0.17424 0.17718 0.17938 0.18950 0.19296 0.19497 0.19946 0.20358 0.20612 0.20853 0.21282 0.22001 0.22160 0.23606 0.23798 0.24084 0.25291 0.25972 0.26185 0.26736 0.27790 0.28471 0.28951 0.30185 0.30569 0.31397 0.31964 0.32584 0.32789 0.32990 0.34485 0.35151 0.35376 0.35991 0.36473 0.36736 0.37033 0.37538 0.38100 0.39001 0.39458 0.40318 0.40680 0.42199 0.42940 0.43642 0.44259 0.44329 0.46126 0.47104 0.47382 0.48646 0.49344 0.49792 0.50296 0.50973 0.52034 0.52427 0.54277 0.56654 0.57443 0.59913 0.60130 0.60836 0.62368 0.63259 0.64568 0.65893 0.69291 0.73452 0.76347 0.78487 0.80234 0.81904 0.84303 0.84949 0.86821 0.88075 0.88693 0.89414 0.89885 0.93545 0.94115 0.94653 0.96242 0.96914 0.97254 0.97805 0.99983 1.01710 1.03544 1.03622 1.04566 1.06079 1.08407 1.09953 1.11440 1.12027 1.12439 1.15393 1.16548 1.16783 1.18353 1.19632 1.20459 1.21010 1.24097 1.25938 1.27418 1.31756 1.34160 1.41260 1.44787 1.45312 1.47291 1.53219 1.59977 1.72608 1.91555 22.28789 22.46159 22.49291 22.54399 22.55873 22.57726 22.59480 22.62224 22.63416 22.66693 22.67456 22.68093 22.69037 22.69527 22.70907 22.75538 31.58154 41.55665 52.97599 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 F O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.197113 -0.216256 -0.098459 0.001648 -0.481265 -0.207514 -0.428230 -0.409864 -0.442912 -0.363670 -0.424110 -0.391836 0.090214 0.313854 -0.319097 -0.332838 -0.400145 -0.373423 0.331809 0.199436 0.217038 0.219232 0.227846 0.197556 0.192757 0.204699 0.235091 0.208136 0.208497 0.170577 0.210265 0.213920 0.193704 0.192155 0.202819 0.248842 0.284709 0.260076 0.261851 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 F O N C C C C C C C C C C C C C C C C -0.197113 -0.216256 -0.098459 0.201084 -0.044995 0.020332 -0.037917 0.029926 -0.026279 0.017172 -0.016486 0.003137 0.090214 0.313854 -0.070255 -0.048129 -0.140068 -0.111572 0.331809 0.00000 1.99386242e-01 3.94672834e-01 5.68224337e-01 2.27571869e+02 -2.32716775e+01 1.49459956e+02 1.20139590e-01 9.23365185e+00 1.53780228e+02 -0.0006 -0.0004 0.0005 3.1698 6.4981 15.5450 26.6973 48.3321 61.8086 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8594 48.0549 61.7414 77.2282 106.6979 134.5687 150.0582 202.9790 237.4189 267.6047 286.1470 307.9219 319.1576 335.2455 345.2305 375.5355 408.2783 412.5043 418.8376 461.9164 468.9307 481.0946 499.2812 536.3275 553.4330 609.3767 625.5322 670.1472 712.4154 732.3073 784.1805 802.6682 819.0063 824.0110 825.6082 846.1902 855.9303 872.5206 883.7385 911.7490 953.1531 955.4975 970.0000 989.1607 1003.0659 1004.4253 1020.8740 1025.9279 1060.0866 1072.0543 1094.5673 1104.7582 1111.0836 1123.8047 1132.4273 1142.8729 1155.9726 1163.5988 1176.8571 1200.1505 1207.1385 1217.5327 1225.7047 1250.9977 1267.4679 1269.4303 1287.5600 1293.2886 1298.0667 1329.5661 1334.0440 1339.2510 1344.6612 1347.9338 1348.2012 1357.7680 1365.9507 1379.3051 1395.3741 1408.7808 1443.1496 1449.3190 1455.4749 1462.0210 1463.9944 1473.5263 1485.7440 1488.6770 1565.1939 1598.8079 1610.5240 2801.8142 2829.8564 2909.9835 2965.9047 2968.4362 2973.4015 2985.2424 2988.1358 2997.1798 3016.9578 3020.5351 3031.0302 3037.3766 3049.7667 3052.5872 3060.5885 3156.6362 3157.8168 3177.8010 3180.9530 5.9229 4.1583 3.3918 5.0252 7.8066 4.0373 3.3799 3.0274 2.8714 2.8810 5.5845 3.1666 2.0170 1.7795 4.2534 6.6371 3.7499 3.1515 4.4206 3.5001 3.9120 2.4460 2.9120 2.3578 2.3484 3.7428 7.0947 4.1276 3.2074 4.0610 3.8385 3.2363 1.4046 1.6984 1.5951 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