Gaussian 09 GINC-KIMIK2069 CBGUSER 000258860 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:12,11,7,14,13,10,6,9,5,8,4,3,2,1/rA:38OONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2;s1s8;s3s8;s5;s7;s3;s4s13;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s3;s12;s12;s12;s13;s13;s14;s14;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25658.inp" -scrdir="/scratch/" chk=000258860.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258860 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 6 9 8 36 10 13 28 14 37 38 6 7 11 15 16 17 12 18 19 9 10 20 21 22 23 24 25 26 27 29 30 31 14 32 33 34 35 1.4514 1.4451 1.4391 0.9863 1.4925 1.4956 1.0266 1.4923 1.0157 1.0156 1.5414 1.5422 1.532 1.1192 1.1027 1.1033 1.5262 1.1103 1.1068 1.539 1.5424 1.1133 1.104 1.1021 1.1137 1.1118 1.0946 1.0943 1.0989 1.0963 1.0959 1.0955 1.5426 1.1124 1.112 1.1125 1.112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 10 10 13 14 14 37 6 6 6 7 7 11 1 1 1 5 5 16 5 5 5 12 12 18 2 2 2 9 9 10 1 1 1 8 8 21 3 3 3 8 8 23 5 5 5 25 25 26 7 7 7 29 29 30 3 3 3 14 14 32 4 4 4 13 13 34 1 2 3 3 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 9 36 13 28 28 37 38 38 7 11 15 11 15 15 5 16 17 16 17 17 12 18 19 18 19 19 9 10 20 10 20 20 8 21 22 21 22 22 8 23 24 23 24 24 25 26 27 26 27 27 29 30 31 30 31 31 14 32 33 32 33 33 13 34 35 34 35 35 113.1395 109.223 112.5101 109.11 109.3643 110.6896 110.2346 106.9364 110.9786 110.2236 107.1896 110.7881 108.9085 108.6453 105.5744 108.6263 108.8977 111.888 111.7641 109.919 112.6487 108.8594 109.6759 110.0244 109.5251 105.8812 103.4014 111.0135 107.8911 111.84 110.9395 111.4125 103.5481 110.8049 109.5122 110.7211 112.6591 109.4798 108.7351 114.4816 108.792 108.7087 109.3828 106.6477 111.5826 111.7441 110.5356 107.7015 107.1758 107.9026 110.9276 111.6875 111.8297 107.131 107.3602 107.6675 108.1619 113.4798 108.9713 109.8627 110.0887 106.2524 108.4257 108.0588 113.8395 110.1577 109.7576 106.5593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 6 36 36 36 13 13 13 28 28 28 10 10 10 28 28 28 37 37 37 38 38 38 7 7 7 11 11 11 15 15 15 6 6 6 11 11 11 15 15 15 6 6 6 7 7 7 15 15 15 5 5 5 18 18 18 19 19 19 2 2 2 10 10 10 20 20 20 2 2 2 9 9 9 20 20 20 3 3 3 32 32 32 33 33 33 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 6 6 6 9 9 9 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 5 16 17 8 21 22 9 10 20 8 23 24 8 23 24 14 32 33 14 32 33 13 34 35 13 34 35 1 16 17 1 16 17 1 16 17 12 18 19 12 18 19 12 18 19 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 1 21 22 1 21 22 1 21 22 3 23 24 3 23 24 3 23 24 4 34 35 4 34 35 4 34 35 178.1227 -61.7225 57.9728 -170.5119 -51.7683 69.1032 164.9969 44.9176 -77.4241 -84.2988 37.477 156.6502 154.1379 -84.0862 35.0869 172.162 -65.6726 52.491 -66.4196 55.7458 173.9094 66.5504 -174.0647 -55.9126 -175.3448 -55.96 62.1921 -62.2926 179.7182 55.9567 60.8236 -57.1657 179.0729 178.8973 60.908 -62.8534 -75.5509 46.7667 162.1862 161.6587 -76.0237 39.3957 42.2185 164.5361 -80.0445 60.7016 -178.6476 -58.4617 -176.0711 -55.4203 64.7657 -56.4728 64.178 -175.636 -179.3188 61.244 -59.4964 59.022 -60.4152 178.8444 -56.9709 -176.4081 62.8515 172.4671 53.6656 -69.3101 -68.02 173.1785 50.2027 57.0433 -61.7582 175.2661 -65.8443 168.9259 52.8358 179.2304 54.0007 -62.0895 54.4294 -70.8003 173.1095 178.0186 59.9608 -57.0687 53.6614 -64.3964 178.5741 -63.0162 178.926 61.8965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 228 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 7913 LenP2D= 25285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.41D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00228 0.00234 0.00251 0.00281 0.00305 0.00372 0.00422 0.00456 0.00522 0.00967 0.01045 0.01687 0.02428 0.02669 0.03360 0.03407 0.04125 0.04194 0.04543 0.04675 0.04756 0.04799 0.04875 0.05172 0.05291 0.05377 0.05468 0.05484 0.05487 0.05510 0.05555 0.05597 0.05708 0.05742 0.05978 0.07540 0.08603 0.08650 0.08789 0.09026 0.10964 0.11214 0.11937 0.12378 0.12517 0.12582 0.12725 0.13251 0.13631 0.15813 0.15875 0.15970 0.15987 0.16001 0.16011 0.16033 0.16054 0.16747 0.17031 0.17793 0.18641 0.19022 0.21723 0.21856 0.22014 0.22387 0.22921 0.23350 0.25909 0.26530 0.28160 0.28347 0.28444 0.29337 0.29584 0.30108 0.31582 0.31691 0.32196 0.32274 0.32331 0.32342 0.32386 0.32399 0.32451 0.32630 0.32760 0.32944 0.33095 0.33243 0.33333 0.33378 0.33428 0.33836 0.34084 0.34146 0.34175 0.34267 0.34329 0.38188 0.38446 0.40788 0.43401 0.45034 0.45086 0.46959 0.52918 RFO step: Lambda=-1.23675829D-07. 1 2 3 0.00152259 0.00000106 0.00000000 0.00000064 0.00000016 0.00000016 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 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 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 2.77454 2.77188 2.76229 1.91901 2.81397 2.80665 1.94196 2.78657 1.93558 1.93298 2.91173 2.93565 2.92398 2.10207 2.10541 2.10258 2.91811 2.09106 2.09518 2.89170 2.94426 2.10166 2.09978 2.10299 2.09542 2.09012 2.09115 2.08940 2.08707 2.08928 2.08858 2.09225 2.91425 2.10182 2.09233 2.09474 2.10809 1.96407 1.78028 2.01553 1.95944 1.94488 1.99411 2.00546 1.95710 1.95995 1.93349 1.85063 1.93668 1.88483 1.89446 1.89692 1.91221 1.91285 1.92134 1.93853 1.88194 1.99804 1.89183 1.88551 1.91378 1.90434 1.86570 1.88223 1.88612 1.92476 1.96328 1.89493 1.91243 1.87363 1.93158 1.93613 1.91809 1.91525 1.88934 1.88500 1.98255 1.88380 1.92505 1.89624 1.88924 1.94432 1.93560 1.92256 1.88415 1.88348 1.89197 1.93530 1.94841 1.94179 1.87247 1.87964 1.88312 1.93714 1.96972 1.88217 1.89798 1.90590 1.86888 1.92224 1.88137 2.00177 1.90175 1.88907 1.86496 3.13632 -1.04682 1.01486 3.11781 -1.07214 1.02538 2.55206 0.42541 -1.66463 -1.46067 0.68049 2.77538 2.56686 -1.57516 0.51973 3.01051 -1.13705 0.92359 -1.00992 1.12571 -3.09685 1.17137 -3.03902 -0.96445 -2.81380 -0.74100 1.33357 -1.05843 3.13036 1.04725 1.11791 -0.97648 -3.05959 -3.11311 1.07568 -1.00743 -1.07897 1.06322 3.07892 3.02964 -1.11135 0.90435 0.95529 3.09748 -1.17000 1.01428 3.11339 -1.07526 -3.07943 -0.98031 1.11422 -1.01089 1.08823 -3.10043 -3.05747 1.13886 -0.96595 1.09545 -0.99141 -3.09622 -0.94251 -3.02937 1.14901 3.13301 1.03119 -1.04450 -1.07203 3.10934 1.03365 1.04749 -1.05432 -3.13001 -0.67632 -2.85226 1.36277 -2.75220 1.35505 -0.71311 1.42147 -0.75446 -2.82262 -3.13936 1.08355 -0.93838 0.96708 -1.09320 -3.11513 -1.06668 -3.12695 1.13430 0.00002 0.00002 0.00015 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00012 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 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0.00000 -0.00004 0.00002 -0.00003 -0.00003 0.00008 -0.00033 0.00022 -0.00002 0.00025 -0.00005 -0.00009 0.00017 0.00016 -0.00006 -0.00031 0.00017 -0.00014 -0.00002 -0.00026 0.00005 -0.00008 0.00014 0.00019 -0.00009 0.00007 -0.00006 -0.00001 0.00010 -0.00001 -0.00006 0.00001 -0.00004 0.00005 0.00002 0.00002 -0.00011 -0.00008 0.00011 0.00014 -0.00003 -0.00003 -0.00011 -0.00007 0.00003 0.00011 0.00000 0.00005 -0.00006 -0.00004 -0.00004 0.00141 0.00123 0.00113 0.00059 0.00035 0.00033 0.00002 -0.00027 -0.00016 0.00032 0.00002 0.00014 0.00181 0.00185 0.00184 0.00145 0.00150 0.00149 -0.00068 -0.00065 -0.00062 -0.00091 -0.00087 -0.00085 0.00011 -0.00001 -0.00003 0.00017 0.00005 0.00003 0.00013 0.00001 -0.00001 0.00040 0.00033 0.00042 0.00044 0.00038 0.00046 0.00039 0.00033 0.00041 -0.00021 -0.00023 -0.00023 -0.00020 -0.00022 -0.00022 -0.00016 -0.00018 -0.00018 0.00007 0.00003 0.00003 0.00014 0.00010 0.00010 0.00007 0.00003 0.00003 -0.00069 -0.00081 -0.00056 -0.00047 -0.00060 -0.00034 -0.00045 -0.00057 -0.00032 -0.00016 0.00024 -0.00003 -0.00004 0.00035 0.00008 -0.00009 0.00030 0.00003 0.00057 0.00066 0.00054 0.00065 0.00073 0.00061 0.00063 0.00071 0.00059 2.77459 2.77193 2.76257 1.91896 2.81406 2.80672 1.94197 2.78663 1.93560 1.93303 2.91163 2.93564 2.92409 2.10204 2.10544 2.10257 2.91813 2.09102 2.09519 2.89147 2.94425 2.10172 2.09981 2.10300 2.09537 2.09011 2.09111 2.08938 2.08705 2.08926 2.08855 2.09224 2.91422 2.10184 2.09235 2.09475 2.10813 1.96411 1.78073 2.01541 1.95929 1.94485 1.99387 2.00543 1.95714 1.95996 1.93340 1.85063 1.93677 1.88481 1.89447 1.89689 1.91234 1.91272 1.92130 1.93860 1.88195 1.99804 1.89180 1.88553 1.91375 1.90431 1.86578 1.88190 1.88634 1.92474 1.96354 1.89488 1.91234 1.87380 1.93175 1.93607 1.91778 1.91542 1.88920 1.88498 1.98229 1.88385 1.92497 1.89637 1.88943 1.94423 1.93567 1.92250 1.88415 1.88358 1.89196 1.93524 1.94842 1.94175 1.87252 1.87966 1.88314 1.93704 1.96964 1.88228 1.89812 1.90587 1.86885 1.92213 1.88130 2.00180 1.90187 1.88907 1.86501 3.13626 -1.04686 1.01481 3.11921 -1.07091 1.02651 2.55265 0.42576 -1.66430 -1.46065 0.68021 2.77522 2.56718 -1.57514 0.51987 3.01232 -1.13519 0.92543 -1.00847 1.12721 -3.09536 1.17069 -3.03967 -0.96507 -2.81471 -0.74188 1.33272 -1.05832 3.13035 1.04722 1.11807 -0.97643 -3.05957 -3.11298 1.07570 -1.00744 -1.07857 1.06356 3.07934 3.03008 -1.11098 0.90481 0.95568 3.09781 -1.16959 1.01407 3.11316 -1.07549 -3.07962 -0.98053 1.11400 -1.01105 1.08804 -3.10061 -3.05740 1.13889 -0.96592 1.09559 -0.99131 -3.09612 -0.94244 -3.02933 1.14904 3.13232 1.03038 -1.04505 -1.07250 3.10874 1.03331 1.04704 -1.05490 -3.13033 -0.67648 -2.85202 1.36274 -2.75225 1.35540 -0.71303 1.42138 -0.75416 -2.82259 -3.13878 1.08421 -0.93784 0.96773 -1.09247 -3.11452 -1.06605 -3.12624 1.13489 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000018 0.005889 0.001523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.879151e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 6 9 8 36 10 13 28 14 37 38 6 7 11 15 16 17 12 18 19 9 10 20 21 22 23 24 25 26 27 29 30 31 14 32 33 34 35 1.4682 1.4668 1.4617 1.0155 1.4891 1.4852 1.0276 1.4746 1.0243 1.0229 1.5408 1.5535 1.5473 1.1124 1.1141 1.1126 1.5442 1.1065 1.1087 1.5302 1.558 1.1122 1.1112 1.1129 1.1089 1.106 1.1066 1.1057 1.1044 1.1056 1.1052 1.1072 1.5422 1.1122 1.1072 1.1085 1.1156 -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 = -0.0001|-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 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 6 8 10 10 13 14 14 37 6 6 6 7 7 11 1 1 1 5 5 16 5 5 5 12 12 18 2 2 2 9 9 10 1 1 1 8 8 21 3 3 3 8 8 23 5 5 5 25 25 26 7 7 7 29 29 30 3 3 3 14 14 32 4 4 4 13 13 34 1 2 3 3 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 9 36 13 28 28 37 38 38 7 11 15 11 15 15 5 16 17 16 17 17 12 18 19 18 19 19 9 10 20 10 20 20 8 21 22 21 22 22 8 23 24 23 24 24 25 26 27 26 27 27 29 30 31 30 31 31 14 32 33 32 33 33 13 34 35 34 35 35 112.5328 102.0023 115.4815 112.2677 111.4334 114.2542 114.9044 112.1337 112.2969 110.7807 106.0333 110.9638 107.993 108.5447 108.6852 109.5617 109.5983 110.0846 111.0694 107.8274 114.4791 108.3941 108.0318 109.6513 109.1105 106.8968 107.8441 108.0665 110.2803 112.4878 108.5714 109.5741 107.3511 110.6714 110.9318 109.8983 109.736 108.2514 108.0026 113.592 107.9339 110.2973 108.6463 108.2454 111.4015 110.9015 110.1543 107.9541 107.9154 108.4018 110.8846 111.6357 111.2564 107.2848 107.6952 107.8949 110.9902 112.8565 107.8404 108.7462 109.2001 107.0792 110.1363 107.7946 114.6933 108.9625 108.2355 106.8542 -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 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 9 9 9 6 6 6 36 36 36 13 13 13 28 28 28 10 10 10 28 28 28 37 37 37 38 38 38 7 7 7 11 11 11 15 15 15 6 6 6 11 11 11 15 15 15 6 6 6 7 7 7 15 15 15 5 5 5 18 18 18 19 19 19 2 2 2 10 10 10 20 20 20 2 2 2 9 9 9 20 20 20 3 3 3 32 32 32 33 33 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 6 6 6 9 9 9 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 5 16 17 8 21 22 9 10 20 8 23 24 8 23 24 14 32 33 14 32 33 13 34 35 13 34 35 1 16 17 1 16 17 1 16 17 12 18 19 12 18 19 12 18 19 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 1 21 22 1 21 22 1 21 22 3 23 24 3 23 24 3 23 24 4 34 35 4 34 35 4 34 179.6977 -59.9782 58.147 178.6372 -61.4292 58.75 146.2221 24.3743 -95.3764 -83.6902 38.9891 159.0177 147.0704 -90.2503 29.7783 172.4897 -65.1479 52.9177 -57.8643 64.4982 -177.4362 67.1146 -174.1229 -55.2588 -161.2188 -42.4563 76.4077 -60.6437 179.3565 60.0031 64.0513 -55.9485 -175.3019 -178.3681 61.6321 -57.7213 -61.8203 60.9181 176.4093 173.5857 -63.6758 51.8154 54.7343 177.4727 -67.0361 58.1139 178.3841 -61.608 -176.4381 -56.1679 63.84 -57.9195 62.3507 -177.6414 -175.18 65.2517 -55.345 62.7646 -56.8037 -177.4004 -54.0017 -173.57 65.8333 179.5081 59.083 -59.8453 -61.4227 178.1522 59.2238 60.0169 -60.4082 -179.3366 -38.7504 -163.4223 78.0808 -157.6896 77.6385 -40.8584 81.4444 -43.2276 -161.7245 -179.8719 62.0831 -53.7652 55.4095 -62.6355 -178.4838 -61.1162 -179.1612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:12,11,7,14,13,10,6,9,5,8,4,3,2,1/rA:38OONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2;s1s8;s3s8;s5;s7;s3;s4s13;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s3;s12;s12;s12;s13;s13;s14;s14;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.566750 0.000000 4.226549 2.947632 0.000000 6.710501 6.024423 3.768050 0.000000 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2.541654 2.554881 5.129026 4.316682 4.919935 0.000000 3.679020 6.813111 7.723334 9.911719 2.604966 3.135619 1.544199 5.649983 4.737190 6.405466 3.955280 0.000000 5.069007 3.495381 1.485217 2.473529 7.182879 6.523951 7.189027 3.219699 4.688489 2.515199 6.951652 7.968722 0.000000 6.524744 4.302801 2.494999 1.474587 8.704185 7.974217 8.707588 4.459178 5.970821 3.858871 8.471340 9.424572 1.542155 0.000000 3.380114 6.971464 7.606275 10.552423 1.112368 2.135012 2.172152 5.788221 4.565794 6.122739 2.174010 2.795279 8.258741 9.770489 0.000000 2.119520 5.017306 5.896221 9.291691 2.189629 1.114134 3.533113 4.082086 2.700107 4.449171 2.757756 4.142922 6.866772 8.265589 2.480055 0.000000 2.118850 5.011141 6.343521 9.321200 2.201075 1.112637 2.837902 4.088812 2.685573 4.950270 3.516196 2.807341 7.064395 8.461897 2.467609 1.799522 0.000000 2.610892 5.834985 6.071225 8.188165 2.173152 2.804661 1.106542 4.448600 3.936455 4.793578 2.806735 2.181341 6.213912 7.723019 3.080111 3.819440 3.187177 0.000000 3.935719 7.463055 7.656183 9.839778 2.169993 3.507228 1.108722 6.082684 5.347819 6.314982 2.705473 2.175973 7.859740 9.385888 2.525735 4.342236 3.851894 1.779568 0.000000 2.643377 2.121444 2.894526 5.146167 4.931076 4.027688 4.864903 1.112151 2.159279 2.196681 5.320940 5.272603 3.121392 4.393192 5.915877 4.609540 4.253432 4.045393 5.789617 0.000000 2.130007 2.661966 4.603402 7.499471 4.130912 2.726912 4.507464 2.175697 1.111156 3.527363 4.984344 4.547388 5.363577 6.552437 4.777152 3.101195 2.494507 4.222403 5.600535 2.496919 0.000000 2.134559 2.666458 3.992115 7.501060 4.126582 2.710621 4.987808 2.174888 1.112856 2.808229 4.494048 5.477735 5.137085 6.330137 4.776011 2.490788 3.048173 4.740653 5.966011 3.086375 1.802128 0.000000 2.790301 3.394699 2.183716 5.103537 4.643754 4.133558 4.918955 2.203550 2.973502 1.108851 4.276039 5.949204 2.706779 4.203450 5.705424 4.432612 4.907760 4.099734 5.568644 2.439686 3.954163 3.383376 0.000000 3.081233 2.832143 2.110688 5.844225 5.083837 4.186816 5.793089 2.180079 2.662848 1.106043 4.750814 6.724314 3.410821 4.599231 5.981943 4.061995 4.929799 5.212612 6.554131 3.082164 3.709172 2.454795 1.794671 0.000000 3.364240 6.609615 6.496960 9.674957 2.206414 2.794207 3.526157 5.396769 4.492164 5.085413 1.106588 4.792682 7.299304 8.770898 2.516346 2.547070 3.801433 3.829821 3.723733 5.795253 5.217338 4.391482 4.594354 4.673370 0.000000 3.972368 7.488158 7.211088 9.889202 2.199391 3.508455 2.782193 6.113100 5.369627 5.840551 1.105663 4.205347 7.696376 9.218449 2.537242 3.774497 4.370041 3.145603 2.467929 6.201957 5.997960 5.595536 5.079515 5.724312 1.789227 0.000000 2.641954 5.850715 5.418617 8.204249 2.188951 2.802320 2.832240 4.465058 3.953834 4.060190 1.104432 4.302087 5.944328 7.461319 3.094823 3.115837 3.840482 2.633265 3.078991 4.618881 4.764174 4.225106 3.295233 4.003473 1.787793 1.792548 0.000000 5.035050 3.400308 1.027642 4.074391 7.122701 6.324566 7.567905 3.321938 4.499136 2.105509 6.688292 8.491285 2.092218 2.710382 8.104852 6.320239 7.000560 6.775219 8.261635 3.875931 5.373088 4.476303 2.708960 2.280094 6.713447 7.533919 5.760166 0.000000 4.483092 7.396770 8.215876 10.021722 3.555756 4.157561 2.196391 6.232831 5.514522 6.991436 4.743108 1.105600 8.272396 9.691939 3.789463 5.201681 3.842972 2.550667 2.487664 5.681279 5.291881 6.358198 6.463029 7.439842 5.678178 4.841822 4.978718 9.030355 0.000000 3.284002 6.028596 7.243783 9.473655 2.928203 2.876833 2.205585 5.003249 4.061859 5.974774 4.366271 1.105229 7.536480 8.934481 3.223388 3.899266 2.273036 2.523738 3.106409 4.629935 3.676615 4.850925 5.688555 6.322044 5.101066 4.849042 4.595693 8.063973 1.780453 0.000000 4.357382 7.574976 8.594944 10.957148 2.847628 3.469777 2.202282 6.466139 5.379838 7.222191 4.246587 1.107171 8.945731 10.410982 2.583475 4.300091 3.027751 3.109797 2.570343 6.202349 5.138183 5.973282 6.806748 7.417305 4.943620 4.403025 4.830781 9.320745 1.786704 1.788676 0.000000 5.244687 4.398132 2.173987 2.676786 7.099414 6.667958 7.039067 3.826069 5.163508 2.870900 6.690983 7.963957 1.112236 2.172047 8.198139 7.046674 7.317456 6.031576 7.573044 3.650377 5.932674 5.638039 2.639007 3.720341 7.092902 7.312295 5.621799 2.525469 8.213628 7.679561 8.953997 0.000000 4.728570 3.213283 2.106989 2.727367 6.869209 6.194178 6.702223 2.872043 4.346292 2.699230 6.854211 7.317283 1.107214 2.174223 7.942408 6.681910 6.599840 5.700632 7.422349 2.434549 4.848892 4.995687 2.840099 3.751614 7.320643 7.599563 5.899325 2.979942 7.542373 6.826473 8.330422 1.785035 0.000000 7.035274 4.905338 2.754416 2.098148 9.149922 8.448473 9.279446 5.061416 6.509223 4.185853 8.754084 10.115583 2.172089 1.108490 10.205144 8.627711 9.031359 8.323364 9.913178 5.168429 7.199820 6.719430 4.526105 4.724013 8.953204 9.484441 7.728075 2.537488 10.440382 9.674574 11.071173 2.509977 3.085675 0.000000 6.648280 3.855174 2.679685 2.189357 8.964374 8.067323 9.024948 4.369486 5.865381 4.052648 8.870749 9.614017 2.167807 1.115555 9.991524 8.315394 8.448538 8.087442 9.798855 4.388819 6.321474 6.167752 4.636795 4.725314 9.121695 9.701629 7.924859 2.963303 9.924454 9.010106 10.570525 3.085380 2.523066 1.786135 0.000000 4.300130 1.015497 1.904385 4.689634 6.730411 5.557854 7.076603 1.945580 3.178202 2.269160 6.870589 7.561828 2.811183 3.437321 7.633989 5.672753 5.846726 6.359988 8.008641 2.550710 3.609316 3.324984 3.286535 2.695119 6.989591 7.865490 6.142386 2.584173 8.110841 6.847834 8.366999 3.792398 2.779371 3.954856 2.968311 0.000000 7.324890 5.379636 4.154293 1.024265 9.380786 8.784529 9.033396 5.416525 6.912103 5.195941 9.318686 9.567090 2.793464 2.112913 10.466940 9.303760 9.135237 7.969795 9.656369 4.913803 7.289646 7.537223 5.300423 6.155071 9.830577 9.959733 8.313114 4.647092 9.599462 9.090421 10.632186 3.095172 2.622991 2.989685 2.529166 4.764308 0.000000 8.384902 6.268232 4.580662 1.022890 10.450529 9.851495 10.253244 6.412827 7.936285 5.871568 10.192229 10.934153 3.381706 2.119210 11.544954 10.238966 10.313717 9.198538 10.836156 6.134320 8.443921 8.390151 6.026771 6.660585 10.589883 10.826199 9.139514 4.711854 11.035928 10.493499 11.979855 3.540952 3.729420 2.359190 2.658840 5.455390 1.698503 0.000000 1.0796332 0.2119946 0.2040377 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= 184 184 184 184 184 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 7739 LenP2D= 24604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.04D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -654.149539480177 -654.239167917028 -0.089628436850 -654.491382869206 -0.252214952179 -654.496067746413 -0.004684877207 -654.500569060264 -0.004501313851 -654.500666582355 -0.000097522090 -654.500672992956 -0.000006410601 -654.500724226146 -0.000051233191 -654.500724335064 -0.000000108918 -654.500724391088 -0.000000056024 -654.500724418196 -0.000000027108 -654.500724419843 -0.000000001647 -654.500724420010 -0.000000000167 -654.500724420001 0.000000000009 -654.500724420 14 6.515411956711e+02 -3.455799411476e+03 1.185274951574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 402653184 MDV= 244702010 LenX= 244702010 LenY= 244666225 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.95486010e-01 -3.44729854e-02 2.06650410e-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 8 8 7 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 1 0.000239500 -0.006041816 0.002979245 0.005669989 0.015975355 -0.014689998 -0.010729271 -0.006214312 0.003566777 0.000929556 0.010938758 0.000687663 -0.008545735 0.001366314 0.000219224 0.002682200 -0.007534334 0.006550006 0.004848175 -0.001317807 0.001081831 -0.009060218 0.008696978 -0.000799269 0.010490964 -0.012157496 0.004912446 -0.001848574 -0.001173160 -0.001796932 0.002912018 0.003243031 0.002726446 0.002364996 -0.004086492 -0.003537930 0.006763962 0.008247536 -0.005680406 -0.002153682 -0.008276364 0.005477933 0.004438936 -0.000205788 -0.000111101 -0.007105633 0.003312691 0.000802226 -0.004319272 -0.000217023 -0.004847133 -0.002555637 0.000517650 0.000826069 -0.001968114 -0.000050049 0.001064715 -0.005964633 -0.001604697 0.006189820 0.001075262 0.001324858 -0.004633464 0.002204721 0.007792050 -0.000763513 0.002875860 -0.001752657 0.000506313 0.001073577 -0.002028584 -0.004058714 -0.004561457 0.006394077 0.002692727 -0.002321410 -0.006133925 0.003302907 0.003560709 0.000063177 -0.000469213 0.004466455 0.002419963 0.001285302 0.002939010 -0.005271017 -0.002568513 -0.000061861 0.004100940 -0.005140085 -0.006913583 -0.001347619 0.001780302 0.001379423 0.000924984 0.000905970 0.002230377 0.003176912 0.000816621 -0.002922562 -0.002205601 -0.000553101 -0.002517036 0.001318916 -0.001391038 0.005947773 -0.001449408 0.004160348 -0.008936877 -0.009037793 -0.006695917 0.013392091 -0.001708247 0.005201437 0.015975355 0.005091934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -654.512123991574 -654.512142941435 -0.000018949861 -654.512142687997 0.000000253438 -654.512143117196 -0.000000429199 -654.512143122125 -0.000000004929 -654.512143123904 -0.000000001779 -654.512143123900 0.000000000004 -654.512143123911 -0.000000000012 -654.512143124 8 6.511702549252e+02 -3.423316993789e+03 1.169260797978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 402653184 MDV= 244702010 LenX= 244702010 LenY= 244666225 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 -18.752706 -18.724532 -13.999165 -13.975001 -9.933921 -9.931998 -9.929897 -9.924602 -9.920294 -9.920216 -9.896764 -9.879641 -9.874347 -9.872613 -0.923867 -0.901468 -0.828081 -0.796287 -0.725247 -0.681653 -0.655677 -0.643634 -0.603228 -0.580140 -0.550874 -0.550021 -0.508849 -0.487311 -0.455524 -0.448346 -0.435106 -0.429191 -0.416557 -0.406379 -0.402597 -0.386895 -0.381637 -0.371256 -0.361428 -0.356061 -0.355462 -0.341946 -0.331532 -0.321413 -0.310249 -0.309268 -0.301613 -0.296283 -0.287033 -0.272287 -0.269359 -0.257860 -0.249713 -0.201608 -0.192181 -0.187935 -0.177261 0.036345 0.054495 0.068939 0.091831 0.093770 0.101609 0.106708 0.111517 0.115428 0.125946 0.127605 0.135982 0.139404 0.143065 0.147966 0.155402 0.159611 0.164930 0.165358 0.168127 0.169603 0.173318 0.178679 0.181496 0.187964 0.195313 0.197564 0.202662 0.212457 0.216101 0.218375 0.223989 0.229824 0.231570 0.243712 0.248986 0.263488 0.271530 0.288818 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2.016697 2.136642 2.358383 2.304768 2.685848 2.812110 2.834471 2.712885 2.798542 3.006688 3.024305 2.858422 2.951033 3.193820 2.918966 2.914564 2.770239 3.026084 2.859931 2.902218 2.971963 2.622658 2.648539 2.773103 2.757839 2.701566 2.666905 2.604371 2.651407 2.612062 2.678343 2.732103 2.673195 2.707581 2.643204 2.886375 2.846720 2.986733 2.670374 3.117779 2.830630 3.047065 2.817136 3.149064 3.449822 4.926077 5.061322 57.409483 57.411415 57.411346 57.397619 57.400308 57.385335 57.395108 57.383369 57.385286 57.374714 80.073948 80.072348 105.848046 105.847529 6.511702549252D+02 PT1976.400S 2018-02-21T18:20:49.000+01:00 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 O O N 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 H -0.294487 -0.465192 -0.336613 -0.545101 -0.027372 -0.266639 -0.377062 -0.042057 -0.279705 -0.447579 -0.745055 -0.725424 -0.350674 -0.412250 0.181218 0.188827 0.195734 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 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|38 H 1S|2S 1.13236 0.85943 0.93862 0.92646 0.97693 1.20256 1.23628 0.20953 0.40229 0.41938 1.13235 0.85947 0.94226 0.92534 1.09682 1.17630 1.16324 0.33079 0.41788 0.43645 1.15934 0.83109 0.82440 0.77626 0.91689 0.98356 1.14352 0.12245 0.21071 0.44251 1.15928 0.83127 0.82962 0.75732 0.96167 0.99455 1.12727 0.21899 0.27988 0.41690 1.17436 0.81412 0.72593 0.56182 0.89623 0.85654 0.85417 0.12685 0.04004 0.00451 1.17444 0.81414 0.74476 0.61877 0.70095 0.93259 0.94180 0.01668 0.15351 0.15821 1.17431 0.81428 0.72478 0.61793 0.92298 0.86089 0.86774 0.18564 0.11048 0.07448 1.17444 0.81406 0.74510 0.52423 0.85199 0.86679 0.82653 0.08037 0.10090 0.06398 1.17444 0.81410 0.74917 0.60218 0.85171 0.84956 0.88034 0.04667 0.14104 0.16234 1.17435 0.81422 0.73419 0.62261 0.77852 0.94575 0.90201 0.03453 0.27341 0.14872 1.17426 0.81432 0.72478 0.69903 0.92655 0.91146 0.86438 0.23588 0.22090 0.14644 1.17426 0.81437 0.72448 0.68908 0.90978 0.91383 0.87809 0.22599 0.23428 0.15418 1.17435 0.81424 0.73491 0.60638 0.84418 0.83138 0.94822 0.03107 0.10834 0.21780 1.17435 0.81429 0.73152 0.61963 0.84151 0.83713 0.94074 0.08965 0.11647 0.22794 0.51482 0.30125 0.51528 0.30116 0.51629 0.28794 0.51127 0.26734 0.51477 0.29751 0.51801 0.28244 0.51424 0.27467 0.51300 0.29830 0.51220 0.26084 0.51451 0.26685 0.51150 0.28596 0.51153 0.28034 0.50851 0.25928 0.50404 0.22080 0.51102 0.27354 0.51260 0.26382 0.51094 0.28449 0.51177 0.26589 0.51717 0.26617 0.51606 0.29009 0.51270 0.28347 0.45951 0.17630 0.50243 0.23178 0.50275 0.21803 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 O O N 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 H -0.303832 -0.480893 -0.410742 -0.576750 -0.054570 -0.255847 -0.353505 -0.048378 -0.271540 -0.428310 -0.717994 -0.718313 -0.310876 -0.393224 0.183923 0.183557 0.195764 0.221388 0.187717 0.199553 0.211082 0.188700 0.226960 0.218637 0.202543 0.208127 0.232216 0.275163 0.215438 0.223576 0.204570 0.222342 0.216659 0.193850 0.203825 0.364187 0.265783 0.279212 0.00000 3.53656173e-01 1.13068709e-01 6.79213067e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8989 0.2874 1.7264 1.9675 -68.7686 -90.1842 -94.7840 0.9454 2.4700 8.5993 15.8103 -5.6053 -10.2050 0.9454 2.4700 8.5993 87.4498 35.3116 32.4579 -8.3100 26.9511 -6.3662 -17.3670 6.4742 18.9084 27.6518 -4688.1568 -1093.7518 -752.4960 -550.0537 -198.7162 -596.9867 36.3768 -108.8390 35.4950 -1128.6433 -1103.8144 -318.7778 88.1560 -48.5825 -195.5546 0 -654.5121431 4.961E-9 2.209E-5 11.7545819,-4.167378,-7.5872039,0.7028782,1.8364192,6.3934046 C01 [X(C10H24N2O2)] 0.3536562 0.1130687 0.6792131 @ -0.000008244 -0.000008592 0.000021800 0.000028558 0.000056300 -0.000052838 0.000018728 -0.000003645 -0.000008504 0.000001521 -0.000012795 0.000016098 0.000010451 0.000010799 -0.000040700 -0.000032761 -0.000018761 0.000016704 0.000007674 -0.000000383 0.000010810 -0.000107324 -0.000058965 0.000052918 0.000068696 -0.000017003 0.000019575 -0.000064903 -0.000011569 0.000034306 0.000012243 0.000017584 0.000040246 0.000001722 0.000003842 -0.000021141 0.000014938 -0.000029891 -0.000006994 -0.000017975 0.000023118 -0.000009224 0.000009879 -0.000000713 0.000000339 -0.000015751 0.000009736 0.000006484 0.000009158 0.000000246 -0.000000995 -0.000007154 0.000005518 -0.000004583 -0.000005626 -0.000001725 0.000000786 -0.000005256 -0.000011213 0.000005925 0.000019442 0.000017568 -0.000015787 -0.000007122 0.000002164 0.000000540 0.000026096 -0.000005896 -0.000007685 0.000014101 -0.000004784 0.000001734 -0.000001508 -0.000005945 -0.000007274 0.000001271 0.000002125 0.000003334 -0.000000988 -0.000007799 -0.000003421 -0.000001747 0.000012246 -0.000000533 -0.000001896 0.000002491 0.000007024 -0.000003881 0.000005488 0.000003101 -0.000002643 0.000003728 0.000003895 -0.000019497 -0.000003770 -0.000002797 0.000009082 -0.000007281 -0.000004997 0.000008029 -0.000008917 0.000002896 -0.000000274 0.000006324 -0.000010336 0.000045077 0.000039706 -0.000034495 -0.000021666 -0.000005459 -0.000017324 0.000019550 0.000006126 0.000001112 180.11919999999992 AuxInfo=1/0/N:12,11,7,14,13,10,6,9,5,8,4,3,2,1/rA:38OONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2;s1s8;s3s8;s5;s7;s3;s4s13;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s3;s12;s12;s12;s13;s13;s14;s14;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000258860 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C10H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:12,11,7,14,13,10,6,9,5,8,4,3,2,1/rA:38OONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2;s1s8;s3s8;s5;s7;s3;s4s13;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s3;s12;s12;s12;s13;s13;s14;s14;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26344.inp" -scrdir="/scratch/" chk=000258860-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 000258860 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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 (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| 0.000193 0.000053 0.079266 0.028097 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.687392e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 948.3737859993 188 432 188 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 38 38 38 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 0 180.11919999999992 AuxInfo=1/0/N:12,11,7,14,13,10,6,9,5,8,4,3,2,1/rA:38OONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2;s1s8;s3s8;s5;s7;s3;s4s13;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s3;s12;s12;s12;s13;s13;s14;s14;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.691521 0.000000 4.382709 2.641169 0.000000 7.400098 5.442007 3.787451 0.000000 2.445266 6.124846 6.595100 9.457968 0.000000 1.468220 4.856662 5.756988 8.867932 1.540823 0.000000 2.967045 6.468002 6.906089 9.241541 1.553479 2.569776 0.000000 2.414933 1.461741 2.465553 5.476122 4.852570 3.756604 5.133623 0.000000 1.466817 2.418491 3.806294 6.992158 3.780400 2.440861 4.322497 1.530223 0.000000 2.945566 2.444735 1.489091 4.983987 5.124584 4.293544 5.538719 1.558037 2.567658 0.000000 2.969989 6.463871 6.342463 9.245256 1.547301 2.541653 2.554880 5.129025 4.316681 4.919935 0.000000 3.679020 6.813112 7.723335 9.911719 2.604966 3.135619 1.544200 5.649983 4.737190 6.405466 3.955279 0.000000 5.069007 3.495382 1.485217 2.473528 7.182879 6.523951 7.189027 3.219700 4.688489 2.515200 6.951652 7.968723 0.000000 6.524745 4.302800 2.494998 1.474587 8.704185 7.974217 8.707588 4.459178 5.970821 3.858871 8.471341 9.424573 1.542155 0.000000 3.380113 6.971464 7.606274 10.552423 1.112368 2.135012 2.172152 5.788221 4.565794 6.122739 2.174010 2.795279 8.258741 9.770488 0.000000 2.119520 5.017306 5.896221 9.291690 2.189629 1.114134 3.533112 4.082086 2.700107 4.449170 2.757757 4.142923 6.866773 8.265589 2.480055 0.000000 2.118850 5.011141 6.343521 9.321200 2.201074 1.112637 2.837902 4.088811 2.685573 4.950269 3.516195 2.807341 7.064395 8.461897 2.467609 1.799522 0.000000 2.610892 5.834986 6.071225 8.188165 2.173152 2.804661 1.106541 4.448599 3.936455 4.793578 2.806734 2.181342 6.213913 7.723020 3.080110 3.819440 3.187178 0.000000 3.935719 7.463055 7.656183 9.839777 2.169993 3.507228 1.108722 6.082684 5.347819 6.314982 2.705473 2.175973 7.859740 9.385889 2.525736 4.342236 3.851894 1.779568 0.000000 2.643377 2.121445 2.894526 5.146166 4.931076 4.027688 4.864903 1.112151 2.159279 2.196681 5.320940 5.272604 3.121393 4.393192 5.915877 4.609540 4.253432 4.045394 5.789617 0.000000 2.130008 2.661967 4.603403 7.499471 4.130913 2.726912 4.507465 2.175697 1.111157 3.527363 4.984344 4.547389 5.363577 6.552437 4.777152 3.101196 2.494508 4.222404 5.600535 2.496919 0.000000 2.134559 2.666459 3.992116 7.501060 4.126582 2.710620 4.987808 2.174888 1.112856 2.808229 4.494048 5.477735 5.137086 6.330137 4.776011 2.490787 3.048172 4.740653 5.966011 3.086375 1.802128 0.000000 2.790301 3.394699 2.183716 5.103537 4.643754 4.133558 4.918954 2.203550 2.973502 1.108852 4.276038 5.949204 2.706779 4.203450 5.705423 4.432612 4.907760 4.099734 5.568644 2.439687 3.954163 3.383377 0.000000 3.081233 2.832143 2.110689 5.844225 5.083837 4.186815 5.793088 2.180079 2.662847 1.106042 4.750814 6.724314 3.410821 4.599231 5.981943 4.061995 4.929798 5.212612 6.554131 3.082164 3.709171 2.454795 1.794672 0.000000 3.364241 6.609616 6.496961 9.674957 2.206414 2.794207 3.526157 5.396769 4.492164 5.085413 1.106588 4.792682 7.299305 8.770899 2.516346 2.547070 3.801432 3.829821 3.723733 5.795254 5.217339 4.391482 4.594354 4.673371 0.000000 3.972368 7.488158 7.211088 9.889201 2.199392 3.508455 2.782193 6.113100 5.369627 5.840551 1.105662 4.205348 7.696376 9.218449 2.537243 3.774497 4.370041 3.145603 2.467930 6.201957 5.997961 5.595535 5.079514 5.724311 1.789227 0.000000 2.641954 5.850715 5.418617 8.204249 2.188951 2.802320 2.832239 4.465057 3.953834 4.060190 1.104433 4.302087 5.944327 7.461319 3.094824 3.115838 3.840481 2.633265 3.078991 4.618881 4.764174 4.225106 3.295232 4.003473 1.787794 1.792548 0.000000 5.035050 3.400307 1.027642 4.074391 7.122701 6.324565 7.567905 3.321938 4.499135 2.105509 6.688293 8.491285 2.092218 2.710381 8.104851 6.320239 7.000559 6.775219 8.261635 3.875931 5.373087 4.476304 2.708960 2.280094 6.713448 7.533919 5.760166 0.000000 4.483093 7.396771 8.215876 10.021722 3.555756 4.157562 2.196392 6.232831 5.514523 6.991436 4.743107 1.105600 8.272396 9.691939 3.789463 5.201681 3.842973 2.550668 2.487664 5.681280 5.291882 6.358198 6.463029 7.439842 5.678178 4.841823 4.978718 9.030356 0.000000 3.284002 6.028597 7.243783 9.473655 2.928202 2.876834 2.205586 5.003249 4.061860 5.974774 4.366270 1.105229 7.536481 8.934482 3.223387 3.899266 2.273037 2.523738 3.106409 4.629936 3.676616 4.850925 5.688555 6.322043 5.101066 4.849042 4.595693 8.063973 1.780453 0.000000 4.357382 7.574977 8.594944 10.957148 2.847628 3.469777 2.202283 6.466139 5.379839 7.222191 4.246587 1.107171 8.945731 10.410983 2.583475 4.300091 3.027751 3.109797 2.570343 6.202350 5.138184 5.973282 6.806748 7.417305 4.943620 4.403026 4.830781 9.320745 1.786704 1.788677 0.000000 5.244687 4.398131 2.173987 2.676786 7.099413 6.667958 7.039066 3.826068 5.163508 2.870900 6.690983 7.963957 1.112235 2.172047 8.198139 7.046673 7.317455 6.031576 7.573044 3.650376 5.932674 5.638040 2.639006 3.720341 7.092902 7.312295 5.621798 2.525469 8.213628 7.679561 8.953997 0.000000 4.728571 3.213284 2.106989 2.727367 6.869209 6.194178 6.702223 2.872044 4.346292 2.699231 6.854212 7.317284 1.107215 2.174224 7.942408 6.681911 6.599840 5.700632 7.422349 2.434549 4.848892 4.995688 2.840100 3.751614 7.320644 7.599564 5.899325 2.979943 7.542374 6.826474 8.330423 1.785035 0.000000 7.035274 4.905337 2.754416 2.098148 9.149922 8.448472 9.279446 5.061416 6.509223 4.185853 8.754084 10.115583 2.172089 1.108490 10.205143 8.627710 9.031358 8.323364 9.913178 5.168429 7.199820 6.719431 4.526105 4.724013 8.953204 9.484441 7.728074 2.537488 10.440382 9.674574 11.071173 2.509977 3.085675 0.000000 6.648280 3.855173 2.679686 2.189358 8.964374 8.067323 9.024948 4.369486 5.865381 4.052649 8.870750 9.614017 2.167808 1.115555 9.991525 8.315394 8.448538 8.087443 9.798855 4.388819 6.321473 6.167753 4.636796 4.725314 9.121696 9.701629 7.924859 2.963303 9.924455 9.010106 10.570526 3.085381 2.523067 1.786135 0.000000 4.300131 1.015497 1.904386 4.689634 6.730411 5.557854 7.076604 1.945582 3.178203 2.269160 6.870589 7.561829 2.811184 3.437320 7.633990 5.672754 5.846726 6.359989 8.008642 2.550710 3.609316 3.324985 3.286536 2.695119 6.989592 7.865491 6.142386 2.584172 8.110842 6.847835 8.367000 3.792398 2.779372 3.954855 2.968311 0.000000 7.324890 5.379636 4.154292 1.024265 9.380786 8.784529 9.033396 5.416525 6.912103 5.195941 9.318686 9.567090 2.793463 2.112913 10.466940 9.303760 9.135237 7.969795 9.656369 4.913803 7.289646 7.537223 5.300424 6.155071 9.830577 9.959733 8.313114 4.647092 9.599462 9.090421 10.632187 3.095172 2.622990 2.989685 2.529166 4.764308 0.000000 8.384902 6.268232 4.580662 1.022890 10.450529 9.851494 10.253244 6.412828 7.936285 5.871569 10.192230 10.934154 3.381705 2.119210 11.544954 10.238966 10.313717 9.198539 10.836156 6.134320 8.443921 8.390151 6.026771 6.660585 10.589884 10.826199 9.139514 4.711854 11.035929 10.493500 11.979856 3.540952 3.729420 2.359190 2.658841 5.455390 1.698503 0.000000 C10H24N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:12,11,7,14,13,10,6,9,5,8,4,3,2,1/rA:38OONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2;s1s8;s3s8;s5;s7;s3;s4s13;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s3;s12;s12;s12;s13;s13;s14;s14;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0796333 0.2119946 0.2040377 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= 8778 NPrTT= 43144 LenC2= 7739 LenP2D= 24604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.04D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -654.176059339402 -654.260859832766 -0.084800493364 -654.500587688123 -0.239727855357 -654.506843182351 -0.006255494228 -654.511932848143 -0.005089665791 -654.512062815500 -0.000129967358 -654.512069132087 -0.000006316586 -654.512170746882 -0.000101614796 -654.512170969471 -0.000000222589 -654.512171035890 -0.000000066419 -654.512171083573 -0.000000047683 -654.512171086302 -0.000000002729 -654.512171086375 -0.000000000073 -654.512171086389 -0.000000000014 -654.512171086 14 6.511702078361e+02 -3.423316731217e+03 1.169260566295e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327035. IVT= 127234 IEndB= 127234 NGot= 402653184 MDV= 244701690 LenX= 244701690 LenY= 244665905 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= 17766 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161210810. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 7.47D-15 1.00D-09 XBig12= 1.10D+02 2.06D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.47D-15 1.00D-09 XBig12= 1.24D+01 3.68D-01. 114 vectors produced by pass 2 Test12= 7.47D-15 1.00D-09 XBig12= 2.43D-02 1.04D-02. 114 vectors produced by pass 3 Test12= 7.47D-15 1.00D-09 XBig12= 4.31D-06 1.53D-04. 43 vectors produced by pass 4 Test12= 7.47D-15 1.00D-09 XBig12= 1.57D-10 9.60D-07. 3 vectors produced by pass 5 Test12= 7.47D-15 1.00D-09 XBig12= 3.90D-15 6.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 502 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.159 -1.792 120.006 1.669 0.216 119.446 204.880 -1.031 193.898 2.447 -0.856 185.541 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1767.900S 2018-02-21T18:28:18.000+01:00 -18.75272 -18.72453 -13.99919 -13.97501 -9.93392 -9.93200 -9.92990 -9.92461 -9.92030 -9.92023 -9.89676 -9.87963 -9.87434 -9.87260 -0.92387 -0.90147 -0.82809 -0.79629 -0.72524 -0.68166 -0.65568 -0.64363 -0.60323 -0.58014 -0.55088 -0.55002 -0.50885 -0.48731 -0.45553 -0.44835 -0.43511 -0.42919 -0.41656 -0.40638 -0.40259 -0.38690 -0.38164 -0.37126 -0.36143 -0.35606 -0.35546 -0.34195 -0.33153 -0.32142 -0.31025 -0.30927 -0.30162 -0.29628 -0.28703 -0.27229 -0.26936 -0.25786 -0.24972 -0.20162 -0.19219 -0.18794 -0.17727 0.03633 0.05449 0.06893 0.09183 0.09377 0.10162 0.10671 0.11152 0.11543 0.12594 0.12761 0.13598 0.13940 0.14306 0.14796 0.15540 0.15961 0.16494 0.16536 0.16812 0.16960 0.17332 0.17868 0.18149 0.18796 0.19531 0.19757 0.20266 0.21245 0.21610 0.21838 0.22398 0.22982 0.23157 0.24370 0.24898 0.26348 0.27153 0.28882 0.29361 0.29740 0.30693 0.31424 0.32497 0.32566 0.33221 0.34576 0.34981 0.35893 0.36981 0.37553 0.38210 0.39909 0.41154 0.41685 0.43025 0.43211 0.44915 0.45421 0.47085 0.49525 0.49895 0.50205 0.51121 0.53128 0.54305 0.56955 0.58288 0.60938 0.61995 0.65151 0.68221 0.72366 0.76724 0.81238 0.82088 0.85092 0.85640 0.88208 0.88532 0.90026 0.91501 0.92519 0.94146 0.95325 0.95666 0.97258 0.98213 0.99807 1.00933 1.01512 1.04767 1.05022 1.05779 1.07021 1.07231 1.07981 1.09733 1.10370 1.10676 1.14260 1.16203 1.16760 1.17451 1.17842 1.20894 1.22069 1.23802 1.26267 1.33005 1.33731 1.36936 1.38760 1.43187 1.49138 1.73717 1.79347 22.46949 22.49918 22.53053 22.57960 22.59932 22.62494 22.63844 22.64665 22.66715 22.68305 31.45588 31.48888 41.54437 41.55652 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 O O N 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 H -0.303741 -0.480925 -0.410768 -0.576752 -0.054321 -0.255855 -0.353502 -0.048139 -0.271807 -0.428561 -0.718022 -0.718337 -0.310899 -0.393234 0.183864 0.183541 0.195775 0.221376 0.187691 0.199542 0.211126 0.188729 0.227021 0.218699 0.202518 0.208122 0.232202 0.275194 0.215438 0.223574 0.204559 0.222358 0.216663 0.193845 0.203823 0.364193 0.265791 0.279218 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 N N C C C C C C C C C C -0.303741 -0.116733 -0.135574 -0.031742 0.129543 0.123461 0.055566 0.151403 0.128048 0.017158 -0.075180 -0.074766 0.128121 0.004435 0.00000 4.02894450e-01 -2.97813374e-01 5.90200257e-01 1.55158943e+02 -1.79204918e+00 1.20006184e+02 1.66907649e+00 2.16354672e-01 1.19446216e+02 -3.4693 0.0006 0.0007 0.0008 3.9206 15.7672 19.7938 27.0407 32.1268 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7620 26.8882 31.8677 43.5774 58.8524 64.1098 88.2204 119.3176 138.4139 144.4639 183.3499 189.0130 205.9008 211.5232 233.2183 249.3597 283.6012 304.1860 365.3758 388.7412 400.6958 417.4687 441.2312 468.1399 585.7219 594.8164 603.2687 697.0238 764.0450 773.6438 792.2226 802.2317 837.9139 892.3367 898.5083 921.6504 946.1978 962.2333 965.2329 986.9014 1015.0552 1037.8794 1045.9495 1056.0640 1066.3587 1083.8600 1097.8300 1113.3335 1122.3105 1127.9444 1136.7361 1156.9377 1178.9885 1197.9893 1222.4224 1230.1910 1256.1225 1260.4129 1285.0014 1290.0748 1292.9148 1295.7873 1323.0974 1333.3075 1339.6126 1344.1678 1346.9916 1378.1087 1388.4941 1390.4123 1396.2143 1431.8609 1446.0780 1457.5611 1462.9508 1467.3196 1475.6044 1477.9355 1480.3755 1485.0609 1485.6547 1490.9525 1497.2203 1644.0475 2900.8542 2912.9141 2929.7868 2938.7099 2943.4677 2957.2186 2964.2300 2971.0079 2972.6998 2976.5875 2980.4416 2991.6748 2999.8102 3030.7130 3036.6116 3050.1970 3067.4686 3067.8032 3073.8385 3085.3466 3152.7640 3461.6927 3471.1986 3598.4431 3.4522 3.7795 2.5855 2.6995 3.0968 2.8582 2.7307 2.9862 2.6882 2.5736 1.9957 1.9073 1.2882 1.3039 1.6964 2.2058 2.2582 3.2253 2.1803 3.9356 3.0481 2.9930 2.5455 2.2461 2.6140 1.2975 3.3037 1.3382 1.7622 1.1864 1.4352 1.1394 2.5373 2.1420 2.2405 2.3614 1.3815 1.7016 1.2989 2.0007 1.7830 3.2137 3.0508 3.3419 2.4603 1.8728 2.2273 2.7239 2.1072 2.0267 2.3785 1.2652 1.9543 1.4373 1.1528 1.2604 1.3258 1.2302 1.0938 1.2936 1.2031 1.1337 1.2719 1.3541 1.3091 1.3392 1.5850 1.2525 1.2209 1.4502 1.3273 1.6045 1.2343 1.0999 1.0702 1.0600 1.0624 1.0577 1.0738 1.0581 1.0671 1.0885 1.0645 1.0932 1.0690 1.0566 1.0605 1.0752 1.0681 1.0839 1.0987 1.0609 1.0386 1.0412 1.0582 1.1066 1.0897 1.0988 1.0986 1.1020 1.0992 1.0991 1.1000 1.0995 1.0632 1.0752 1.0452 1.0979 0.0007 0.0016 0.0015 0.0030 0.0063 0.0069 0.0125 0.0250 0.0303 0.0316 0.0395 0.0401 0.0322 0.0344 0.0544 0.0808 0.1070 0.1758 0.1715 0.3504 0.2883 0.3073 0.2920 0.2900 0.5284 0.2705 0.7084 0.3831 0.6061 0.4184 0.5307 0.4320 1.0496 1.0049 1.0657 1.1818 0.7287 0.9282 0.7130 1.1481 1.0824 2.0396 1.9665 2.1959 1.6483 1.2963 1.5816 1.9893 1.5638 1.5192 1.8108 0.9978 1.6005 1.2153 1.0150 1.1238 1.2325 1.1515 1.0642 1.2685 1.1849 1.1215 1.3118 1.4183 1.3842 1.4256 1.6944 1.4015 1.3869 1.6518 1.5245 1.9382 1.5207 1.3768 1.3495 1.3446 1.3629 1.3613 1.3865 1.3749 1.3877 1.4257 1.4060 1.7409 5.2999 5.2822 5.3634 5.4709 5.4521 5.5846 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