Gaussian 09 GINC-KIMIK2027 CBGUSER 000246759 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.11189999999993 0 1 AuxInfo=1/0/N:7,8,10,11,5,6,9,13,14,12,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(12,13)/rA:37OOONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s4;s7;s8;s1s9;s2s10;s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3581.inp" -scrdir="/scratch/" chk=000246759.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246759 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 12 35 13 36 14 37 5 6 9 7 15 16 8 17 18 10 19 20 11 21 22 12 23 24 13 25 26 14 27 28 29 30 31 32 33 34 1.4448 0.9735 1.4448 0.9738 1.4447 0.9739 1.4995 1.5005 1.4955 1.5389 1.1107 1.1133 1.5391 1.1107 1.1124 1.5296 1.1078 1.1089 1.5295 1.1079 1.1088 1.5373 1.111 1.1127 1.5291 1.1092 1.1089 1.5291 1.1092 1.109 1.1031 1.1029 1.104 1.1036 1.1038 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 14 5 5 6 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 10 10 19 6 6 6 11 11 21 4 4 4 12 12 23 7 7 7 13 13 25 8 8 8 14 14 27 1 1 1 9 9 29 2 2 2 10 10 31 3 3 3 11 11 33 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 35 36 37 6 9 9 7 15 16 15 16 16 8 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 110.1524 110.1718 110.1744 111.5671 111.7785 111.2744 108.9268 113.0132 108.7004 110.4789 109.2541 106.3771 108.782 112.9926 109.0122 110.4491 109.2501 106.2748 110.8611 110.07 109.2039 110.4183 110.6504 105.4987 110.8872 110.0196 109.2229 110.446 110.6779 105.4446 107.3119 114.2847 111.1431 109.7868 108.7695 105.458 111.231 111.0683 111.1018 109.0372 109.1659 105.0294 111.2349 111.0768 111.1138 109.0801 109.1297 104.9966 103.6026 109.4901 108.9869 112.0078 112.6381 109.8829 104.1419 108.6748 108.9403 112.4356 112.4503 109.9391 104.1321 108.8064 108.8209 112.4313 112.4602 109.9316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 36 36 36 37 37 37 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 1 1 1 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 29 30 10 31 32 11 33 34 7 15 16 7 15 16 8 17 18 8 17 18 12 23 24 12 23 24 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 3 33 34 3 33 34 3 33 34 -176.6824 -57.0376 63.1813 177.472 -62.488 57.285 179.7499 -60.1561 59.6152 -156.7439 80.0614 -37.7902 77.9419 -45.2528 -163.1044 79.4971 -43.5395 -161.4572 -154.9094 82.054 -35.8637 -144.0631 93.9556 -25.2538 90.4611 -31.5202 -150.7296 176.1932 -61.3466 54.0267 -59.1102 63.35 178.7233 57.5861 -179.9537 -64.5804 176.7582 -60.7634 54.5275 -58.6911 63.7874 179.0783 57.8615 -179.6601 -64.3692 179.6896 -58.6648 57.8563 57.4321 179.0776 -64.4012 -58.9916 62.6539 179.1751 -179.8772 -58.1684 58.3248 57.8924 179.6012 -63.9056 -58.4983 63.2106 179.7038 -179.438 62.654 -61.8186 -54.6912 -172.5992 62.9283 60.2334 -57.6746 177.8528 178.559 61.0895 -63.6475 55.7376 -61.7319 173.5311 -58.4889 -175.9585 59.3046 179.9559 62.3374 -62.3939 57.0919 -60.5265 174.7421 -57.0994 -174.7178 60.5508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 222 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 37 37 37 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= 8515 NPrTT= 41979 LenC2= 7480 LenP2D= 23871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.34D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00250 0.00259 0.00291 0.00376 0.00380 0.00385 0.00399 0.00426 0.00548 0.00928 0.01100 0.01101 0.01662 0.03529 0.03534 0.03559 0.03570 0.04021 0.04325 0.04379 0.04759 0.04810 0.04821 0.04844 0.05272 0.05352 0.05387 0.05393 0.05431 0.05475 0.05899 0.05903 0.06251 0.08156 0.08240 0.08319 0.08331 0.09015 0.09347 0.09363 0.10795 0.10905 0.11261 0.12115 0.12140 0.12183 0.12214 0.12657 0.12836 0.12910 0.13452 0.13513 0.13518 0.15999 0.16008 0.16464 0.18412 0.19576 0.20903 0.21844 0.21899 0.21913 0.21941 0.21968 0.22328 0.22562 0.22639 0.24644 0.28178 0.28638 0.28735 0.28876 0.29478 0.29504 0.29569 0.31170 0.32255 0.32316 0.32362 0.32397 0.32509 0.32557 0.32686 0.32691 0.32711 0.32717 0.32726 0.32752 0.32790 0.32837 0.33161 0.33249 0.33264 0.33274 0.33294 0.33348 0.33429 0.34237 0.38933 0.38954 0.42610 0.52594 0.52647 0.52880 RFO step: Lambda=-5.24795060D-08. 1 2 0.00143666 0.00000096 0.00000081 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 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 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 2.78675 1.86987 2.78634 1.87136 2.78609 1.87138 2.80567 2.80826 2.80434 2.91696 2.11651 2.09092 2.91732 2.11610 2.09179 2.92006 2.09603 2.09323 2.92012 2.09558 2.09347 2.89983 2.10696 2.08699 2.89194 2.09336 2.09301 2.89193 2.09334 2.09302 2.09623 2.09983 2.10216 2.10230 2.10218 2.10235 1.91045 1.91003 1.91046 1.98004 1.98186 1.97499 1.97166 1.94664 1.88752 1.90699 1.89163 1.85482 1.97320 1.94557 1.88697 1.90808 1.89206 1.85320 1.95608 1.91276 1.89031 1.91246 1.93086 1.85870 1.95662 1.91397 1.89045 1.91291 1.92997 1.85716 1.93832 1.96464 1.91224 1.89834 1.88557 1.86160 1.96436 1.92351 1.92336 1.89223 1.89265 1.86463 1.96352 1.92372 1.92341 1.89260 1.89330 1.86422 1.85552 1.94767 1.93482 1.90791 1.92486 1.89302 1.86746 1.93290 1.93367 1.92089 1.91965 1.88955 1.86755 1.93336 1.93352 1.92042 1.91987 1.88939 -3.11436 -1.03549 1.07662 3.12825 -1.06133 1.03570 3.13786 -1.05197 1.04507 -2.64709 1.48003 -0.55346 1.34886 -0.80720 -2.84069 1.38698 -0.77087 -2.80145 -2.60559 1.51975 -0.51082 -2.49602 1.65385 -0.41440 1.49744 -0.63587 -2.70412 -3.10003 -0.97282 1.04826 -0.92223 1.20498 -3.05712 1.09188 -3.06410 -1.04302 -3.09748 -0.96849 1.05148 -0.91914 1.20985 -3.05336 1.09386 -3.06034 -1.04036 -3.13339 -1.01882 1.03480 1.02242 3.13699 -1.09257 -1.02175 1.09282 -3.13674 -3.12184 -1.00723 1.04605 1.03175 -3.13683 -1.08354 -1.01028 1.10433 -3.12557 -3.09271 1.08576 -0.99405 -0.92135 -3.02606 1.17731 1.09295 -1.01177 -3.09158 3.13918 1.03789 -1.04249 1.00684 -1.09445 3.10836 -1.01156 -3.11286 1.08995 -3.14146 1.04009 -1.03995 1.00941 -1.09222 3.11093 -1.00905 -3.11069 1.09246 -0.00003 0.00003 -0.00001 0.00003 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00059 0.00067 0.00029 0.00031 0.00040 0.00022 0.00024 0.00033 0.00017 0.00019 0.00027 -0.00026 -0.00024 -0.00013 -0.00046 -0.00045 -0.00034 -0.00038 -0.00037 -0.00026 0.00078 0.00073 0.00075 0.00070 0.00066 0.00067 0.00068 0.00063 0.00065 0.00048 0.00046 0.00048 0.00042 0.00040 0.00043 0.00041 0.00039 0.00042 -0.00008 0.00004 -0.00002 0.00004 -0.00005 0.00004 -0.00003 -0.00012 -0.00005 0.00005 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00014 0.00000 0.00000 -0.00015 0.00001 0.00000 0.00002 -0.00005 0.00002 0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 0.00002 0.00003 0.00001 0.00001 0.00002 0.00001 -0.00010 -0.00013 -0.00012 0.00012 0.00020 0.00005 -0.00014 0.00007 -0.00017 0.00015 0.00005 0.00005 -0.00004 -0.00006 -0.00001 -0.00002 0.00003 0.00010 0.00010 -0.00006 -0.00006 -0.00003 0.00005 -0.00001 -0.00003 0.00005 -0.00011 -0.00002 0.00008 0.00004 -0.00014 -0.00008 0.00017 -0.00001 0.00005 0.00002 -0.00002 0.00007 0.00000 0.00003 -0.00011 0.00001 -0.00001 0.00007 0.00004 -0.00002 -0.00010 0.00001 0.00006 0.00000 0.00011 -0.00010 -0.00007 -0.00001 -0.00007 0.00005 0.00000 0.00006 -0.00002 -0.00003 -0.00007 0.00004 0.00004 0.00002 0.00000 -0.00003 -0.00174 -0.00183 -0.00176 0.00125 0.00131 0.00131 0.00009 0.00009 0.00011 0.00111 0.00096 0.00097 0.00074 0.00060 0.00060 -0.00114 -0.00105 -0.00113 -0.00070 -0.00061 -0.00069 0.00110 0.00127 0.00118 0.00070 0.00087 0.00078 0.00043 0.00042 0.00034 0.00053 0.00052 0.00044 0.00069 0.00068 0.00061 0.00065 0.00065 0.00065 0.00054 0.00054 0.00054 0.00067 0.00066 0.00067 0.00072 0.00080 0.00086 0.00075 0.00083 0.00089 0.00075 0.00083 0.00089 0.00047 0.00049 0.00057 0.00044 0.00046 0.00054 0.00036 0.00038 0.00046 -0.00039 -0.00037 -0.00025 -0.00059 -0.00057 -0.00045 -0.00054 -0.00053 -0.00041 0.00092 0.00087 0.00087 0.00081 0.00076 0.00077 0.00084 0.00079 0.00079 0.00051 0.00049 0.00051 0.00044 0.00042 0.00044 0.00049 0.00047 0.00049 2.78668 1.86991 2.78632 1.87140 2.78604 1.87142 2.80564 2.80815 2.80429 2.91701 2.11650 2.09091 2.91733 2.11611 2.09179 2.91992 2.09603 2.09323 2.91997 2.09559 2.09347 2.89986 2.10691 2.08701 2.89195 2.09337 2.09302 2.89196 2.09336 2.09302 2.09625 2.09985 2.10216 2.10232 2.10219 2.10236 1.91034 1.90990 1.91034 1.98016 1.98206 1.97504 1.97152 1.94671 1.88735 1.90714 1.89168 1.85487 1.97317 1.94551 1.88695 1.90807 1.89209 1.85330 1.95618 1.91270 1.89026 1.91243 1.93091 1.85869 1.95660 1.91402 1.89033 1.91289 1.93005 1.85719 1.93818 1.96456 1.91241 1.89833 1.88561 1.86162 1.96434 1.92358 1.92336 1.89226 1.89254 1.86464 1.96351 1.92378 1.92345 1.89258 1.89320 1.86423 1.85558 1.94768 1.93493 1.90781 1.92480 1.89301 1.86739 1.93295 1.93367 1.92096 1.91963 1.88952 1.86749 1.93339 1.93355 1.92044 1.91987 1.88937 -3.11610 -1.03732 1.07486 3.12949 -1.06002 1.03701 3.13795 -1.05187 1.04518 -2.64598 1.48099 -0.55248 1.34961 -0.80661 -2.84008 1.38583 -0.77192 -2.80258 -2.60629 1.51914 -0.51151 -2.49492 1.65512 -0.41322 1.49814 -0.63500 -2.70334 -3.09960 -0.97241 1.04861 -0.92169 1.20550 -3.05668 1.09257 -3.06342 -1.04241 -3.09683 -0.96785 1.05213 -0.91860 1.21039 -3.05282 1.09453 -3.05968 -1.03970 -3.13267 -1.01802 1.03566 1.02317 3.13782 -1.09168 -1.02099 1.09366 -3.13585 -3.12138 -1.00674 1.04662 1.03219 -3.13637 -1.08300 -1.00992 1.10471 -3.12511 -3.09310 1.08539 -0.99431 -0.92194 -3.02663 1.17686 1.09240 -1.01229 -3.09199 3.14010 1.03875 -1.04162 1.00765 -1.09369 3.10912 -1.01072 -3.11207 1.09074 -3.14096 1.04058 -1.03944 1.00985 -1.09180 3.11137 -1.00857 -3.11022 1.09295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000011 0.005916 0.001437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.325122e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 12 35 13 36 14 37 5 6 9 7 15 16 8 17 18 10 19 20 11 21 22 12 23 24 13 25 26 14 27 28 29 30 31 32 33 34 1.4747 0.9895 1.4745 0.9903 1.4743 0.9903 1.4847 1.4861 1.484 1.5436 1.12 1.1065 1.5438 1.1198 1.1069 1.5452 1.1092 1.1077 1.5453 1.1089 1.1078 1.5345 1.115 1.1044 1.5303 1.1078 1.1076 1.5303 1.1077 1.1076 1.1093 1.1112 1.1124 1.1125 1.1124 1.1125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 14 5 5 6 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 10 10 19 6 6 6 11 11 21 4 4 4 12 12 23 7 7 7 13 13 25 8 8 8 14 14 27 1 1 1 9 9 29 2 2 2 10 10 31 3 3 3 11 11 33 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 35 36 37 6 9 9 7 15 16 15 16 16 8 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 109.4605 109.4366 109.4615 113.4482 113.5521 113.1587 112.9676 111.5343 108.1471 109.2626 108.3823 106.2733 113.0563 111.4728 108.1152 109.325 108.407 106.1804 112.0753 109.593 108.307 109.5759 110.63 106.4956 112.1062 109.6624 108.3146 109.6017 110.5793 106.4072 111.0577 112.5654 109.5632 108.767 108.035 106.6619 112.5493 110.2088 110.2004 108.417 108.4407 106.8353 112.5012 110.2208 110.2031 108.4378 108.4781 106.8122 106.3133 111.5935 110.857 109.3152 110.2865 108.4623 106.9977 110.7469 110.791 110.0591 109.9879 108.263 107.0029 110.7732 110.7823 110.0322 110.0007 108.2543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 35 36 36 36 37 37 37 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 1 1 1 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 9 29 30 10 31 32 11 33 34 7 15 16 7 15 16 8 17 18 8 17 18 12 23 24 12 23 24 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 3 33 34 3 33 34 3 33 -178.4396 -59.3293 61.686 179.2353 -60.8096 59.3412 179.7861 -60.2732 59.8783 -151.6673 84.7992 -31.7106 77.2841 -46.2494 -162.7593 79.4679 -44.1676 -160.511 -149.289 87.0754 -29.268 -143.0113 94.7587 -23.7432 85.7972 -36.4328 -154.9346 -177.6184 -55.7386 60.0611 -52.8397 69.0401 -175.1601 62.56 -175.5602 -59.7605 -177.4726 -55.4906 60.2455 -52.6627 69.3193 -174.9446 62.6735 -175.3445 -59.6084 -179.53 -58.3742 59.2898 58.5803 179.7362 -62.5999 -58.5417 62.6141 -179.7219 -178.8685 -57.7103 59.9344 59.1149 -179.7269 -62.0823 -57.8848 63.2734 -179.082 -177.1995 62.2094 -56.9551 -52.7895 -173.3806 67.4549 62.6212 -57.97 -177.1345 179.8617 59.4665 -59.7304 57.6877 -62.7075 178.0956 -57.9584 -178.3535 62.4496 -179.9926 59.5927 -59.5848 57.8351 -62.5796 178.2429 -57.8145 -178.2292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 AuxInfo=1/0/N:7,8,10,11,5,6,9,13,14,12,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(12,13)/rA:37OOONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s4;s7;s8;s1s9;s2s10;s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.359710 0.000000 8.763243 10.620467 0.000000 3.662280 6.153825 6.153943 0.000000 4.749614 4.871698 6.719299 1.499467 0.000000 4.399146 7.290332 4.872001 1.500489 2.480722 0.000000 4.979109 3.731411 7.834730 2.472573 1.538915 3.781858 0.000000 5.574929 7.438537 3.731314 2.471310 3.132948 1.539091 4.212595 0.000000 2.344232 6.717155 7.279515 1.495483 2.479686 2.473117 3.118228 3.766696 0.000000 6.382499 2.346295 8.636992 3.834736 2.526719 4.960598 1.529574 5.249372 4.498359 0.000000 6.578133 8.807398 2.346073 3.834763 4.504284 2.527165 5.700082 1.529458 4.948792 6.650114 0.000000 1.444831 7.611869 7.536478 2.442914 3.701135 3.221613 4.012650 4.233912 1.537255 5.511154 5.338327 0.000000 7.027664 1.444794 9.859804 4.996017 3.888768 6.255258 2.524217 6.471546 5.495004 1.529095 7.925016 6.261150 0.000000 7.830947 9.287880 1.444694 4.994772 5.509850 3.889170 6.509321 2.524191 6.238507 7.323537 1.529110 6.511435 8.488135 0.000000 4.930333 5.005677 7.278366 2.187270 1.110669 2.945556 2.190395 3.869057 2.677235 2.776727 5.063227 4.134812 4.196713 6.190328 0.000000 5.702678 4.962391 6.027929 2.135000 1.113276 2.555744 2.176591 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6.787214 1.107580 5.939339 8.158291 2.154786 4.991802 3.984655 2.540923 3.189369 6.663252 5.929947 2.538495 3.111440 5.190802 6.143288 6.396827 7.072874 1.778643 0.000000 2.146915 7.348898 7.987621 2.754892 3.814108 3.732561 3.822518 4.468596 2.170562 5.323004 5.773362 1.109279 5.918457 6.764638 4.419609 4.630256 4.647439 3.569650 3.297123 3.721565 4.921415 4.001870 3.084493 2.462763 5.981921 5.715056 5.729264 6.399913 0.000000 2.139219 8.552438 6.904994 2.728966 4.167932 2.965793 4.782019 3.807810 2.184465 6.295017 4.762058 1.111181 7.191014 5.892338 4.668111 4.800949 3.851942 2.314171 4.512194 4.757443 4.606133 3.444334 2.559016 3.080687 6.773979 6.589585 4.435258 5.388131 1.801641 0.000000 7.479681 2.138593 9.806163 5.239269 4.237391 6.418724 2.808125 6.491231 5.886597 2.178812 7.922627 6.534934 1.112413 8.394655 4.749720 4.404221 6.810080 7.276913 3.147141 2.604926 5.775157 6.458412 6.804284 5.341711 2.511059 3.083590 8.676968 8.164865 5.893249 7.215957 0.000000 6.796601 2.139204 10.657353 5.224843 4.242595 6.587983 2.809165 7.062850 5.442215 2.177959 8.537795 6.160134 1.112491 9.278400 4.424581 4.776171 6.897386 7.333317 2.588368 3.159980 6.522041 7.098410 6.263813 4.620753 3.082922 2.508552 9.164746 8.711888 5.621460 7.043167 1.802982 0.000000 7.775902 9.821002 2.138813 5.239206 5.921941 4.233594 6.752367 2.807830 6.388133 7.776904 2.178472 6.428392 8.797356 1.112424 6.745707 5.338158 4.749323 4.395126 7.424347 6.211815 3.154237 2.598005 6.716295 7.290282 7.398833 8.433425 2.510100 3.083689 6.492947 5.680375 8.415170 9.350778 0.000000 8.397935 9.000300 2.138998 5.227771 5.478041 4.245068 6.363336 2.807316 6.577827 7.086331 2.178137 7.011488 8.187720 1.112516 6.197358 4.629423 4.434641 4.776421 7.228630 5.935782 2.591076 3.148692 6.870798 7.352903 6.497463 7.690297 3.083265 2.510295 7.099469 6.461733 7.878449 8.901058 1.802912 0.000000 0.989493 9.261455 9.304377 4.492933 5.649481 5.137681 5.879669 6.163488 3.283797 7.282279 7.161744 2.031274 7.897393 8.314469 5.903044 6.552873 5.845179 4.533765 5.169406 6.016660 6.851871 5.795817 3.507017 3.541764 8.038506 7.411279 6.788949 7.709922 2.418273 2.422704 8.041852 7.408960 8.063969 8.863538 0.000000 9.143486 0.990281 11.722317 7.078806 5.838898 8.257491 4.565666 8.494182 7.561695 3.288719 9.849790 8.412514 2.031372 10.385235 5.948800 6.001589 8.413435 9.159116 4.762728 4.783127 7.713162 8.638247 8.314292 6.815852 3.535328 3.531106 10.649692 9.898296 7.887000 9.211922 2.416220 2.407975 10.550352 9.780434 9.784992 0.000000 9.742856 11.400270 0.990291 7.081244 7.590258 5.839450 8.607658 4.565269 8.240543 9.426423 3.288900 8.474983 10.565288 2.031555 8.220779 6.831517 5.954027 5.999315 9.385185 8.199440 4.767125 4.775986 8.346376 9.164386 8.870738 9.968834 3.534514 3.533237 8.699057 7.691120 10.257409 11.233538 2.413565 2.411348 10.093933 12.188853 0.000000 0.5305217 0.2393225 0.1717058 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= 177 177 177 178 178 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 8515 NPrTT= 41979 LenC2= 7433 LenP2D= 23677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.55D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 177 177 177 177 177 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -673.993258111728 -674.071148323220 -0.077890211492 -674.330456537813 -0.259308214593 -674.339382215683 -0.008925677870 -674.343854238655 -0.004472022972 -674.343872606214 -0.000018367559 -674.343879121886 -0.000006515672 -674.343775013825 0.000104108060 -674.343775206820 -0.000000192995 -674.343775199147 0.000000007673 -674.343775226100 -0.000000026954 -674.343775226797 -0.000000000697 -674.343775226837 -0.000000000040 -674.343775226828 0.000000000009 -674.343775227 14 6.713896986730e+02 -3.420122804639e+03 1.152112050110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626288. IVT= 124644 IEndB= 124644 NGot= 939524096 MDV= 788167317 LenX= 788167317 LenY= 788132280 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.89452894e-01 1.13783024e-01 1.34897928e+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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008106762 -0.015425540 -0.013106987 -0.004693424 0.016037305 -0.013352575 0.016685019 -0.004850896 -0.012448432 0.000964576 -0.000770776 -0.023336389 0.005483138 -0.001711746 0.014361736 -0.005274235 -0.000795475 0.015006524 0.003333175 0.002522925 -0.002845828 0.001014722 -0.004125692 -0.002489164 -0.000295348 0.005614063 0.013574368 -0.003419796 -0.002835140 0.003824049 -0.000852958 0.004625402 0.003309966 -0.005095026 -0.001696682 -0.007766343 0.001783134 0.005026463 -0.006398501 0.003658819 -0.004418418 -0.006093294 -0.000991588 -0.002461305 -0.003716634 -0.002341491 -0.004193461 0.001213654 -0.001480289 0.001394014 -0.003958304 -0.002610070 0.002604314 0.001155633 -0.000793242 -0.000215582 -0.001563531 0.001889601 0.001088115 -0.002086397 0.000827857 0.000576730 -0.001469197 0.000019174 -0.002387542 -0.001788327 0.003361074 0.000729169 -0.000066159 0.005081569 0.001179779 0.003662614 -0.000525720 -0.000935023 0.003484510 -0.001957988 -0.002070935 0.001784740 -0.000750870 0.001194514 0.003302637 -0.000952450 0.002928196 0.001542697 0.000055925 0.008558666 0.001259338 0.004967852 0.007446462 0.000695516 0.006349990 -0.004808483 0.004724092 0.003454847 -0.008414555 0.001291152 -0.007347360 -0.002768483 0.004803974 -0.009136501 0.001149563 0.000964758 0.001952628 -0.010912998 0.009476104 -0.013023423 0.002829526 0.006744034 0.008765439 0.010293526 0.006303965 0.023336389 0.006261013 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -674.354560303421 -674.354584876266 -0.000024572845 -674.354584952128 -0.000000075862 -674.354585017965 -0.000000065837 -674.354585037869 -0.000000019904 -674.354585038403 -0.000000000534 -674.354585038405 -0.000000000002 -674.354585038415 -0.000000000010 -674.354585038 8 6.709820594582e+02 -3.398557749358e+03 1.141469431043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626288. IVT= 124644 IEndB= 124644 NGot= 939524096 MDV= 788167317 LenX= 788167317 LenY= 788132280 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= 17391 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 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 -18.755128 -18.753685 -18.753220 -13.983365 -9.940230 -9.939636 -9.936706 -9.915085 -9.914418 -9.911813 -9.890016 -9.889300 -9.888416 -9.887841 -0.919638 -0.918048 -0.917553 -0.831411 -0.718604 -0.710734 -0.670096 -0.652389 -0.616222 -0.564380 -0.556290 -0.521761 -0.518295 -0.504566 -0.455641 -0.448754 -0.446411 -0.433232 -0.428679 -0.420616 -0.400757 -0.394915 -0.382044 -0.368287 -0.360765 -0.352423 -0.347371 -0.326322 -0.320252 -0.310450 -0.306120 -0.301955 -0.296218 -0.290729 -0.281588 -0.277227 -0.272863 -0.269344 -0.268333 -0.214243 -0.212964 -0.212490 -0.156989 0.036006 0.039992 0.040585 0.078205 0.082771 0.086648 0.095486 0.104514 0.110357 0.116836 0.120995 0.127154 0.128058 0.134674 0.145234 0.148436 0.153831 0.158337 0.163313 0.170048 0.177806 0.178230 0.187767 0.190774 0.194051 0.201313 0.203073 0.212219 0.223173 0.227144 0.230436 0.233466 0.241239 0.246992 0.250228 0.259679 0.278130 0.287825 0.291494 0.298859 0.299919 0.308141 0.318541 0.327658 0.334181 0.340908 0.342954 0.356840 0.367550 0.394212 0.403906 0.410442 0.425632 0.427132 0.432227 0.447213 0.452407 0.464134 0.481317 0.491308 0.501226 0.513507 0.531581 0.539163 0.586381 0.606738 0.651345 0.655457 0.659053 0.699845 0.763929 0.773988 0.774320 0.782897 0.837070 0.840171 0.862730 0.867216 0.881312 0.892673 0.897601 0.911386 0.932015 0.939284 0.951198 0.958655 0.989438 0.998111 1.001814 1.017705 1.021826 1.026577 1.037033 1.044546 1.076900 1.095977 1.098585 1.119964 1.129119 1.145757 1.156681 1.174579 1.182007 1.212696 1.219608 1.220370 1.253263 1.309687 1.353342 1.427172 1.487862 1.585471 1.647501 1.657101 1.657896 22.473128 22.497043 22.512964 22.566629 22.585585 22.627905 22.643241 22.646400 22.673545 22.684543 31.563906 41.478778 41.486573 41.487418 29.119365 29.119226 29.119228 22.049432 15.960364 15.960360 15.959847 15.958461 15.958474 15.957525 15.957758 15.957703 15.957349 15.957336 2.546544 2.549309 2.549342 1.725870 1.393511 1.435396 1.565099 1.535313 1.646334 1.585771 1.585364 1.345906 1.250886 1.324583 1.492713 1.600898 1.626419 1.004784 0.978621 1.005025 1.251273 1.155016 1.210029 1.240400 1.215909 1.355307 1.422855 1.348968 1.284123 1.295524 1.284171 1.353326 1.421218 1.538654 1.200452 1.368660 1.888222 1.819968 1.876956 2.158925 2.170995 2.171137 1.718825 1.464847 1.417392 1.423885 1.117468 1.192326 1.054369 1.357237 1.518006 1.272514 1.225150 1.197173 1.219134 1.493015 1.527118 1.459080 1.300984 1.303766 1.270001 1.280660 1.279216 1.385827 1.324039 1.340900 1.362505 1.361114 1.383921 1.561456 1.237085 1.477218 1.522246 1.424956 1.255382 1.762909 1.565668 1.490993 1.633848 1.454712 1.440558 1.610939 1.064293 1.034085 1.504890 1.692836 1.361241 1.766908 1.577716 1.742153 1.748421 1.718427 1.803404 1.956580 2.167079 1.971803 1.861104 2.278235 2.158539 2.451805 2.178437 2.615318 2.545946 2.265936 1.786786 2.115450 1.763174 1.863919 1.886266 2.468303 2.510784 2.510415 2.296437 2.604914 2.627689 2.627330 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13237 0.85950 0.94465 0.91809 1.31330 0.96506 1.15429 0.51644 0.22980 0.42253 1.13238 0.85948 0.94606 0.91822 1.04967 1.20064 1.17958 0.27594 0.43952 0.45097 1.13238 0.85948 0.94606 0.91821 1.01983 1.21288 1.19722 0.28536 0.42193 0.45891 1.15935 0.83094 0.82215 0.76937 0.89528 0.89418 1.22888 0.03813 0.04271 0.43372 1.17436 0.81419 0.73242 0.63603 0.85986 0.86842 0.89382 0.07104 0.14487 0.17090 1.17436 0.81418 0.73284 0.63536 0.80160 0.91908 0.90014 0.05368 0.15620 0.18505 1.17430 0.81421 0.72503 0.61364 0.87044 0.89460 0.89165 0.08142 0.15482 0.15992 1.17430 0.81422 0.72528 0.61022 0.86598 0.89490 0.89531 0.09528 0.13439 0.16242 1.17433 0.81418 0.73525 0.62176 0.93647 0.79945 0.89979 0.19733 0.03051 0.14815 1.17427 0.81425 0.72568 0.60211 0.86958 0.90524 0.89250 0.06785 0.16129 0.13736 1.17427 0.81425 0.72568 0.60218 0.87308 0.89762 0.89663 0.08803 0.13426 0.14413 1.17446 0.81419 0.74962 0.60138 0.93249 0.71792 0.91697 0.21445 0.03945 0.16998 1.17444 0.81423 0.74382 0.61385 0.83598 0.83756 0.89660 0.11393 0.14288 0.16908 1.17444 0.81423 0.74383 0.61379 0.73895 0.92860 0.90258 0.05720 0.19245 0.17631 0.51265 0.29610 0.51768 0.27771 0.51280 0.29703 0.51737 0.27625 0.51449 0.29613 0.51225 0.28084 0.51477 0.29589 0.51226 0.28325 0.51215 0.27005 0.51608 0.26250 0.51167 0.27927 0.51145 0.27729 0.51165 0.27861 0.51146 0.27684 0.51455 0.28133 0.51697 0.29151 0.51582 0.29552 0.51572 0.29612 0.51579 0.29546 0.51578 0.29651 0.49054 0.16466 0.49089 0.16812 0.49084 0.16807 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 O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.456034 -0.452450 -0.452256 -0.114711 -0.365914 -0.372486 -0.380027 -0.372302 -0.357223 -0.350126 -0.350154 -0.330913 -0.342361 -0.342381 0.191253 0.204610 0.190177 0.206381 0.189381 0.206910 0.189345 0.204488 0.217803 0.221414 0.209060 0.211264 0.209741 0.211699 0.204121 0.191526 0.188656 0.188164 0.188752 0.187717 0.344800 0.340986 0.341090 0.00000 -7.94358593e-02 1.18415228e-01 1.52075695e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2019 0.3010 3.8654 3.8823 -88.4943 -87.8165 -85.6772 3.8315 -0.4470 0.1097 -1.1650 -0.4872 1.6521 3.8315 -0.4470 0.1097 -98.2714 -6.4943 2.2935 59.8327 24.6395 104.7098 -0.9163 -6.0360 61.8095 0.2068 -4742.6824 -2092.0565 -282.9890 66.6422 -9.8118 63.6940 -176.8884 11.8237 -11.7691 -1099.7735 -873.6909 -378.1635 263.4075 5.7599 -6.7784 0 -674.354585 5.057E-9 1.659E-5 -0.86612,-0.3621953,1.2283153,2.8486487,-0.3323339,0.0815337 C01 [X(C10H23N1O3)] -0.0794359 0.1184152 1.5207569 @ -0.000037121 0.000040636 -0.000021300 0.000030926 -0.000015349 -0.000049687 -0.000026933 -0.000034084 -0.000036580 0.000022095 0.000018602 0.000008700 -0.000016902 0.000022864 -0.000015451 0.000018250 -0.000010479 0.000012600 -0.000020043 0.000009926 0.000011973 -0.000010783 0.000022412 0.000002048 -0.000019293 -0.000050078 -0.000028940 0.000025063 0.000000238 -0.000014297 -0.000011934 -0.000025452 -0.000029142 0.000013416 -0.000026001 -0.000017886 -0.000006373 0.000003200 0.000013048 0.000014718 0.000014265 0.000001059 0.000005166 -0.000000284 -0.000010916 0.000013363 -0.000011756 0.000012646 -0.000011659 0.000001116 -0.000008408 0.000002225 -0.000000781 0.000012591 -0.000002853 0.000003806 -0.000000779 0.000001636 0.000000804 -0.000002717 0.000008326 0.000009214 0.000000318 -0.000001706 -0.000009555 -0.000006120 0.000006033 0.000015994 0.000013423 0.000002782 -0.000006054 -0.000001159 0.000000355 -0.000002872 0.000004696 -0.000004694 -0.000007295 0.000004096 -0.000000811 0.000000851 0.000006568 -0.000003214 0.000007839 0.000004744 -0.000005363 0.000007583 0.000003897 0.000006579 0.000005739 0.000013168 -0.000010166 -0.000003739 0.000007580 -0.000000053 -0.000008012 0.000004054 0.000001722 0.000007693 0.000006991 -0.000004946 0.000005812 0.000005986 0.000037197 -0.000011322 0.000026663 -0.000016648 -0.000001532 0.000038673 0.000001641 0.000026051 0.000027861 182.11189999999993 AuxInfo=1/0/N:7,8,10,11,5,6,9,13,14,12,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(12,13)/rA:37OOONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s4;s7;s8;s1s9;s2s10;s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000246759 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C10H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:7,8,10,11,5,6,9,13,14,12,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(12,13)/rA:37OOONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s4;s7;s8;s1s9;s2s10;s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4172.inp" -scrdir="/scratch/" chk=000246759-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000246759 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000092 0.000024 0.024248 0.008074 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.061158e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 911.7516801797 186 428 186 57 57 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 37 37 37 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 0 182.11189999999993 AuxInfo=1/0/N:7,8,10,11,5,6,9,13,14,12,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(12,13)/rA:37OOONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s4;s7;s8;s1s9;s2s10;s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.562841 0.000000 8.914430 10.900895 0.000000 3.741203 6.284916 6.287263 0.000000 4.829159 4.976575 6.848129 1.484697 0.000000 4.455238 7.410679 4.977199 1.486069 2.483674 0.000000 5.158470 3.817336 7.960838 2.524983 1.543591 3.803055 0.000000 5.625730 7.681681 3.816869 2.527569 3.218061 1.543779 4.291352 0.000000 2.408473 6.827149 7.396911 1.483993 2.483414 2.478962 3.194018 3.789954 0.000000 6.522118 2.415635 8.827081 3.891086 2.561881 5.007452 1.545227 5.405718 4.544663 0.000000 6.667155 9.005162 2.415605 3.893610 4.560152 2.562529 5.760275 1.545260 4.996644 6.762971 0.000000 1.474687 7.785847 7.682754 2.488665 3.731807 3.239470 4.131597 4.257352 1.534525 5.612260 5.413193 0.000000 7.244327 1.474467 10.035162 5.082260 3.929760 6.311800 2.557995 6.612117 5.590520 1.530349 8.031856 6.422673 0.000000 7.908571 9.593116 1.474333 5.084264 5.619628 3.929714 6.615591 2.557303 6.294600 7.523850 1.530343 6.580133 8.668962 0.000000 4.987022 5.040207 7.423170 2.163212 1.120008 2.978675 2.185811 3.979370 2.677670 2.749257 5.137047 4.147215 4.191940 6.320685 0.000000 5.766674 5.103123 6.141628 2.109953 1.106467 2.526825 2.164292 2.802328 3.399377 2.807891 4.018036 4.563280 4.218776 4.925130 1.781352 0.000000 5.068269 7.503565 5.042831 2.163480 2.662507 1.119793 4.173542 2.186630 2.991801 5.131642 2.749645 4.038916 6.565069 4.195698 2.780147 2.557857 0.000000 3.945934 8.339585 5.103717 2.111072 3.394897 1.106926 4.621373 2.165117 2.508150 5.929169 2.810160 2.871784 7.174621 4.216670 3.791633 3.604463 1.780462 0.000000 4.471294 4.135134 8.700475 2.752582 2.182020 4.205463 1.109174 4.919698 2.880630 2.183234 6.412233 3.665041 2.796130 7.363361 2.576962 3.083843 4.645022 4.823116 0.000000 5.427885 4.150632 7.639092 2.764940 2.164206 3.924635 1.107688 4.056625 3.628099 2.195637 5.567115 4.242177 2.811623 6.219571 3.090606 2.473031 4.504219 4.722551 1.776218 0.000000 6.258565 6.896392 4.136483 2.754413 2.914194 2.182898 3.846120 1.108931 4.200644 4.739952 2.183415 4.858926 5.932100 2.799768 3.737446 2.191921 2.580750 3.084915 4.671272 3.562643 0.000000 5.407733 7.907442 4.146719 2.769209 3.662455 2.164564 4.436882 1.107816 3.898824 5.693677 2.195117 3.981836 6.720207 2.804917 4.574052 3.421086 3.091189 2.472957 4.950463 3.979567 1.775102 0.000000 2.575810 7.530456 7.437935 2.171456 3.069281 2.625779 4.046737 4.127883 1.114957 5.242711 5.073801 2.167667 6.402438 6.503472 2.927062 3.880769 2.804411 2.437382 3.786309 4.602273 4.646635 4.421595 0.000000 2.643114 6.126394 8.339862 2.125905 2.516042 3.386830 2.806947 4.634390 1.104389 4.005662 5.928354 2.150303 4.917579 7.184386 2.516014 3.595177 3.767176 3.580889 2.201937 3.443848 4.847923 4.748459 1.780144 0.000000 7.272089 2.617429 8.331332 4.200591 2.803117 5.058669 2.190313 5.213330 5.125011 1.107759 6.448235 6.233796 2.154128 7.066844 3.059857 2.595214 5.090572 6.083642 3.103785 2.556920 4.377244 5.598587 5.766223 4.770432 0.000000 6.574736 2.619987 9.305230 4.181197 2.810154 5.267851 2.190066 5.900017 4.613051 1.107572 7.180510 5.842514 2.154298 8.083215 2.534019 3.178765 5.204863 6.148625 2.541577 3.111765 5.311774 6.315348 5.124962 3.956541 1.778914 0.000000 6.377417 9.811229 2.618997 4.200233 5.131416 2.798820 6.364682 2.190487 5.038251 7.496027 1.107746 5.248205 8.761892 2.154384 5.649692 4.779685 3.050717 2.592583 6.872162 6.202437 3.103927 2.560752 4.987302 6.069152 7.298941 7.864147 0.000000 7.113167 9.001324 2.619384 4.186280 4.619557 2.816064 5.956268 2.190136 5.273626 6.787214 1.107581 5.939340 8.158292 2.154786 4.991803 3.984655 2.540923 3.189370 6.663252 5.929948 2.538496 3.111441 5.190802 6.143289 6.396827 7.072875 1.778644 0.000000 2.146915 7.348899 7.987621 2.754892 3.814109 3.732561 3.822519 4.468596 2.170562 5.323004 5.773362 1.109279 5.918458 6.764638 4.419610 4.630256 4.647439 3.569650 3.297123 3.721566 4.921415 4.001870 3.084494 2.462764 5.981921 5.715057 5.729264 6.399914 0.000000 2.139219 8.552438 6.904995 2.728966 4.167933 2.965793 4.782019 3.807810 2.184464 6.295017 4.762058 1.111180 7.191014 5.892339 4.668111 4.800949 3.851942 2.314171 4.512194 4.757443 4.606133 3.444334 2.559016 3.080687 6.773979 6.589585 4.435259 5.388132 1.801640 0.000000 7.479681 2.138593 9.806163 5.239269 4.237391 6.418724 2.808125 6.491231 5.886597 2.178812 7.922627 6.534934 1.112413 8.394655 4.749720 4.404221 6.810079 7.276913 3.147142 2.604925 5.775157 6.458411 6.804284 5.341711 2.511059 3.083590 8.676968 8.164865 5.893249 7.215956 0.000000 6.796601 2.139204 10.657353 5.224842 4.242594 6.587983 2.809164 7.062850 5.442215 2.177959 8.537795 6.160133 1.112490 9.278400 4.424580 4.776171 6.897385 7.333317 2.588368 3.159980 6.522041 7.098410 6.263813 4.620752 3.082922 2.508552 9.164746 8.711888 5.621459 7.043166 1.802982 0.000000 7.775901 9.821002 2.138813 5.239205 5.921941 4.233593 6.752366 2.807830 6.388133 7.776903 2.178472 6.428391 8.797355 1.112424 6.745706 5.338158 4.749322 4.395126 7.424347 6.211815 3.154236 2.598005 6.716295 7.290281 7.398833 8.433424 2.510099 3.083688 6.492946 5.680375 8.415170 9.350777 0.000000 8.397935 9.000300 2.138997 5.227771 5.478040 4.245068 6.363336 2.807316 6.577826 7.086331 2.178137 7.011487 8.187720 1.112516 6.197358 4.629424 4.434641 4.776421 7.228630 5.935782 2.591076 3.148692 6.870798 7.352903 6.497464 7.690298 3.083265 2.510295 7.099469 6.461733 7.878448 8.901057 1.802912 0.000000 0.989494 9.261455 9.304377 4.492933 5.649482 5.137682 5.879670 6.163488 3.283797 7.282280 7.161744 2.031275 7.897393 8.314470 5.903044 6.552873 5.845179 4.533765 5.169406 6.016660 6.851871 5.795817 3.507018 3.541764 8.038507 7.411280 6.788949 7.709923 2.418273 2.422704 8.041852 7.408960 8.063968 8.863538 0.000000 9.143485 0.990281 11.722317 7.078806 5.838898 8.257491 4.565666 8.494182 7.561695 3.288719 9.849790 8.412513 2.031372 10.385235 5.948800 6.001589 8.413435 9.159117 4.762728 4.783126 7.713163 8.638247 8.314292 6.815852 3.535328 3.531105 10.649692 9.898297 7.887000 9.211922 2.416220 2.407975 10.550352 9.780434 9.784993 0.000000 9.742856 11.400270 0.990290 7.081243 7.590258 5.839449 8.607657 4.565269 8.240542 9.426422 3.288900 8.474983 10.565288 2.031554 8.220779 6.831517 5.954027 5.999314 9.385185 8.199440 4.767124 4.775986 8.346375 9.164386 8.870738 9.968834 3.534513 3.533237 8.699056 7.691119 10.257409 11.233538 2.413565 2.411347 10.093933 12.188853 0.000000 C10H23NO3 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 0 182.11189999999993 AuxInfo=1/0/N:7,8,10,11,5,6,9,13,14,12,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(12,13)/rA:37OOONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s4;s7;s8;s1s9;s2s10;s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5305217 0.2393225 0.1717058 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= 8515 NPrTT= 41979 LenC2= 7433 LenP2D= 23677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.55D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 177 177 177 177 177 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -674.018984511286 -674.091817974536 -0.072833463250 -674.339005480957 -0.247187506422 -674.349920403105 -0.010914922148 -674.354655331994 -0.004734928889 -674.354673151796 -0.000017819802 -674.354679529838 -0.000006378042 -674.354578953197 0.000100576641 -674.354579157162 -0.000000203965 -674.354579155039 0.000000002123 -674.354579181133 -0.000000026094 -674.354579182089 -0.000000000957 -674.354579182141 -0.000000000052 -674.354579182143 -0.000000000002 -674.354579182 14 6.709820799747e+02 -3.398557797625e+03 1.141469458288e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626604. IVT= 124960 IEndB= 124960 NGot= 939524096 MDV= 788167001 LenX= 788167001 LenY= 788131964 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= 17391 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154512365. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.35D-15 1.00D-09 XBig12= 1.10D+02 1.85D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.35D-15 1.00D-09 XBig12= 9.17D+00 3.36D-01. 111 vectors produced by pass 2 Test12= 7.35D-15 1.00D-09 XBig12= 2.35D-02 2.00D-02. 111 vectors produced by pass 3 Test12= 7.35D-15 1.00D-09 XBig12= 4.70D-06 2.52D-04. 44 vectors produced by pass 4 Test12= 7.35D-15 1.00D-09 XBig12= 2.28D-10 2.26D-06. 3 vectors produced by pass 5 Test12= 7.35D-15 1.00D-09 XBig12= 1.74D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 491 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.923 -0.768 132.874 0.916 -0.728 106.891 197.469 -0.698 194.944 0.501 -1.602 179.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1787.700S 2018-01-29T12:44:18.000+01:00 -18.75513 -18.75368 -18.75322 -13.98336 -9.94023 -9.93964 -9.93671 -9.91508 -9.91442 -9.91181 -9.89001 -9.88930 -9.88841 -9.88784 -0.91964 -0.91805 -0.91755 -0.83141 -0.71860 -0.71073 -0.67010 -0.65239 -0.61622 -0.56438 -0.55629 -0.52176 -0.51830 -0.50457 -0.45564 -0.44875 -0.44641 -0.43323 -0.42868 -0.42062 -0.40076 -0.39491 -0.38204 -0.36829 -0.36076 -0.35242 -0.34737 -0.32632 -0.32025 -0.31045 -0.30612 -0.30196 -0.29622 -0.29073 -0.28159 -0.27723 -0.27286 -0.26934 -0.26833 -0.21424 -0.21296 -0.21249 -0.15699 0.03600 0.03999 0.04058 0.07821 0.08277 0.08665 0.09549 0.10451 0.11036 0.11684 0.12100 0.12715 0.12806 0.13467 0.14523 0.14844 0.15383 0.15834 0.16331 0.17005 0.17781 0.17823 0.18777 0.19077 0.19405 0.20131 0.20307 0.21222 0.22317 0.22714 0.23044 0.23347 0.24124 0.24699 0.25023 0.25968 0.27813 0.28783 0.29149 0.29886 0.29992 0.30814 0.31854 0.32766 0.33418 0.34091 0.34295 0.35684 0.36755 0.39421 0.40391 0.41044 0.42563 0.42713 0.43223 0.44721 0.45241 0.46413 0.48132 0.49131 0.50123 0.51351 0.53158 0.53916 0.58638 0.60673 0.65134 0.65546 0.65905 0.69985 0.76393 0.77399 0.77432 0.78290 0.83707 0.84017 0.86273 0.86722 0.88131 0.89267 0.89760 0.91138 0.93201 0.93928 0.95120 0.95866 0.98944 0.99811 1.00181 1.01771 1.02182 1.02658 1.03703 1.04455 1.07690 1.09598 1.09859 1.11996 1.12912 1.14576 1.15668 1.17458 1.18201 1.21270 1.21961 1.22037 1.25327 1.30969 1.35334 1.42717 1.48786 1.58547 1.64750 1.65710 1.65790 22.47313 22.49704 22.51296 22.56663 22.58559 22.62791 22.64324 22.64640 22.67355 22.68454 31.56391 41.47878 41.48657 41.48742 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 O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.456032 -0.452451 -0.452255 -0.114712 -0.365926 -0.372524 -0.380017 -0.372261 -0.357204 -0.350095 -0.350144 -0.330937 -0.342385 -0.342378 0.191256 0.204614 0.190177 0.206392 0.189375 0.206909 0.189333 0.204479 0.217806 0.221409 0.209055 0.211258 0.209735 0.211696 0.204126 0.191535 0.188663 0.188169 0.188749 0.187712 0.344800 0.340985 0.341089 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 O O O N C C C C C C C C C C -0.111232 -0.111466 -0.111166 -0.114712 0.029944 0.024045 0.016267 0.021551 0.082010 0.070218 0.071286 0.064724 0.034447 0.034083 0.00000 -8.37827385e-02 -1.24565057e-01 -1.52002739e+00 1.49922970e+02 -7.67767668e-01 1.32873991e+02 9.16442762e-01 -7.28025822e-01 1.06891362e+02 -12.3432 -0.0006 -0.0003 0.0004 1.4568 7.3887 24.7119 34.0301 38.6838 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3670 33.9547 38.6674 44.4738 50.6267 81.0911 86.0083 96.5605 113.7000 125.8088 130.2326 138.9009 198.7387 233.2793 250.5844 259.5913 275.1290 278.5977 279.3095 307.0595 356.9019 392.1351 431.9713 462.5765 523.4976 541.6778 753.7939 754.8169 803.6107 808.5736 812.7368 838.8421 921.0624 922.3852 960.7329 964.6106 971.5322 997.4050 1002.6739 1017.8125 1040.2883 1049.0861 1058.0006 1068.3513 1080.7265 1087.3843 1119.8198 1148.2766 1150.4070 1174.3137 1200.4065 1203.4201 1209.9299 1221.9209 1237.9445 1256.9513 1260.3705 1271.9419 1277.1166 1278.9222 1282.2147 1288.9014 1299.6757 1302.8193 1342.6153 1343.4378 1349.7712 1372.0055 1379.4780 1411.4424 1413.8376 1415.1486 1465.9659 1467.7244 1468.9668 1470.3550 1473.2382 1478.5855 1481.5978 1485.8042 1490.8208 1491.6510 2852.5836 2861.6771 2913.9277 2926.6862 2927.2847 2946.4439 2972.8335 2973.8528 2974.0789 2974.3706 2989.4997 2989.7434 3005.0439 3012.4170 3014.1625 3029.7871 3033.1294 3056.1343 3059.6843 3059.8222 3564.8045 3565.1770 3576.0629 5.4737 3.4525 4.2017 2.3537 1.8672 2.2955 3.3904 2.9597 2.6807 2.6481 2.3105 2.8529 3.0816 3.5803 1.2470 2.1294 1.1395 1.8710 1.3283 3.9562 3.5822 3.3861 3.3268 3.7503 3.3496 3.2645 1.0864 1.0847 1.2215 1.1673 1.1710 3.4241 1.2828 1.2612 6.6957 7.1187 7.2075 2.7318 2.4840 2.3445 2.6678 3.7576 2.5271 2.1432 2.3273 2.1845 1.6467 1.4187 1.4027 1.1966 1.3400 1.2697 1.2740 1.6273 1.5658 1.2682 1.2739 1.2906 1.2329 1.0797 1.1214 1.1596 1.2041 1.2350 1.4332 1.4437 1.3470 1.4129 1.4421 1.4588 1.4412 1.4391 1.0708 1.0710 1.0793 1.0838 1.0803 1.0897 1.0843 1.0848 1.0924 1.0931 1.0710 1.0707 1.0699 1.0545 1.0545 1.0569 1.0613 1.1063 1.1025 1.0629 1.0592 1.0592 1.1031 1.0887 1.0901 1.0989 1.0978 1.0971 1.1016 1.1035 1.0664 1.0664 1.0666 0.0019 0.0023 0.0037 0.0027 0.0028 0.0089 0.0148 0.0163 0.0204 0.0247 0.0231 0.0324 0.0717 0.1148 0.0461 0.0845 0.0508 0.0856 0.0611 0.2198 0.2688 0.3068 0.3658 0.4728 0.5408 0.5644 0.3637 0.3641 0.4648 0.4497 0.4557 1.4196 0.6412 0.6322 3.6413 3.9026 4.0082 1.6012 1.4714 1.4310 1.7010 2.4366 1.6666 1.4413 1.6015 1.5218 1.2166 1.1021 1.0938 0.9723 1.1377 1.0834 1.0989 1.4316 1.4138 1.1806 1.1923 1.2302 1.1848 1.0405 1.0862 1.1350 1.1983 1.2351 1.5222 1.5352 1.4459 1.5670 1.6169 1.7122 1.6973 1.6981 1.3559 1.3593 1.3722 1.3805 1.3815 1.4036 1.4023 1.4109 1.4304 1.4330 5.1346 5.1658 5.3524 5.3217 5.3239 5.4059 5.5261 5.7647 5.7458 5.5404 5.5776 5.5782 5.8690 5.8211 5.8352 5.9435 5.9504 6.0374 6.0763 6.0872 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