Gaussian 09 GINC-KIMIK2029 CBGUSER 000012392 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.14919999999995 0 1 AuxInfo=1/0/N:14,15,12,13,8,9,4,5,2,3,6,7,10,11,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:45OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s1s6;s1s7;s8;s9;s12;s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17240.inp" -scrdir="/scratch/" chk=000012392.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000012392 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 11 4 6 16 17 5 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 32 33 34 35 14 36 37 15 38 39 40 41 42 43 44 45 1.421 1.4212 1.5302 1.528 1.0967 1.0966 1.5302 1.5279 1.0967 1.0966 1.5314 1.0972 1.0971 1.5315 1.0973 1.097 1.5222 1.0973 1.0971 1.5222 1.0973 1.0972 1.5293 1.0972 1.097 1.5291 1.0973 1.097 1.0963 1.0964 1.0964 1.0963 1.5212 1.0958 1.0962 1.5212 1.0959 1.0962 1.0947 1.0945 1.0946 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 10 4 4 4 6 6 16 5 5 5 7 7 18 2 2 2 8 8 20 3 3 3 9 9 22 2 2 2 10 10 24 3 3 3 11 11 26 4 4 4 12 12 28 5 5 5 13 13 30 1 1 1 6 6 32 1 1 1 7 7 34 8 8 8 14 14 36 9 9 9 15 15 38 12 12 12 40 40 41 13 13 13 43 43 44 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 111.5453 111.2189 109.3608 109.5958 109.7686 109.618 107.1904 111.2221 109.3615 109.6013 109.7701 109.6182 107.1788 113.4229 109.0581 109.4181 108.9512 109.0273 106.7463 113.4246 109.0489 109.4235 108.9504 109.0232 106.7537 111.6627 110.2269 110.288 109.223 109.4075 105.8605 111.6659 110.2298 110.2849 109.2185 109.406 105.8634 113.4292 108.8249 109.1594 109.0873 109.3964 106.7243 113.4266 108.8304 109.1584 109.0804 109.4058 106.7198 108.8555 109.5913 109.5147 110.0139 110.0355 108.8181 108.8567 109.5846 109.5156 110.0168 110.037 108.8182 111.3598 109.7642 109.8075 109.4435 109.103 107.2697 111.3606 109.7609 109.8178 109.4409 109.1022 107.2652 110.9851 110.2353 111.0341 108.0864 108.3209 108.0731 110.9855 110.2374 111.0267 108.089 108.3239 108.0724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 11 11 11 10 10 10 6 6 6 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 11 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 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 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 6 32 33 7 34 35 8 20 21 8 20 21 8 20 21 10 24 25 10 24 25 10 24 25 9 22 23 9 22 23 9 22 23 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 1 32 33 1 32 33 1 32 33 1 34 35 1 34 35 1 34 35 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 179.9984 59.6388 -59.6618 179.9984 59.6385 -59.6586 -179.046 -57.4375 58.9864 59.555 -178.8366 -62.4126 -57.6784 63.93 -179.646 -178.2915 -56.6972 59.837 -57.1309 64.4633 -179.0025 60.354 -178.0518 -61.5176 -179.0417 -57.4398 58.9909 59.5548 -178.8432 -62.4126 -57.6682 63.9338 -179.6356 -178.2874 -56.6947 59.8429 -57.123 64.4697 -178.9926 60.3489 -178.0584 -61.5207 176.9627 55.3439 -60.7794 55.2945 -66.3243 177.5524 -60.8522 177.5289 61.4056 176.9544 55.3422 -60.7783 55.2974 -66.3148 177.5647 -60.8555 177.5323 61.4118 179.363 -60.5385 59.3452 57.1901 177.2886 -62.8277 -58.2593 61.8393 -178.2771 179.3629 -60.5442 59.3424 57.1873 177.2802 -62.8333 -58.2622 61.8307 -178.2828 -177.0517 61.5941 -56.097 -55.5797 -176.9338 65.375 60.8221 -60.532 -178.2232 -177.0638 61.5871 -56.1027 -55.5915 -176.9406 65.3696 60.8063 -60.5428 -178.2326 -60.1139 -179.8343 60.4303 61.4271 -58.2934 -178.0288 178.5199 58.7994 -60.936 -60.1102 -179.8356 60.4331 61.4253 -58.3001 -178.0314 178.5107 58.7853 -60.946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 270 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 45 45 45 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= 11325 NPrTT= 55020 LenC2= 8221 LenP2D= 25630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.44D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00349 0.00350 0.00364 0.00366 0.00368 0.00380 0.00391 0.00396 0.00471 0.00473 0.00483 0.00485 0.01408 0.01413 0.03457 0.03458 0.03461 0.03467 0.03507 0.03508 0.03538 0.03539 0.03600 0.03600 0.04796 0.04808 0.04811 0.04812 0.04817 0.04832 0.04850 0.04866 0.04875 0.04882 0.05329 0.05337 0.05354 0.05535 0.05537 0.05610 0.05620 0.05853 0.08357 0.08390 0.08402 0.08425 0.08443 0.08448 0.08449 0.08453 0.08454 0.08489 0.11046 0.11220 0.12207 0.12209 0.12251 0.12257 0.12276 0.12279 0.12288 0.12290 0.12291 0.12309 0.13651 0.13653 0.15989 0.16000 0.16000 0.16000 0.16007 0.16121 0.20494 0.21688 0.21902 0.21902 0.21908 0.21908 0.21908 0.21909 0.21911 0.21958 0.22044 0.23172 0.24909 0.29229 0.29289 0.29332 0.29405 0.29497 0.29607 0.29612 0.29654 0.30063 0.30157 0.30249 0.30571 0.32982 0.33866 0.33980 0.33984 0.33986 0.33989 0.33994 0.33996 0.34000 0.34010 0.34013 0.34016 0.34029 0.34052 0.34057 0.34064 0.34083 0.34088 0.34093 0.34101 0.34110 0.34131 0.34143 0.34242 0.34260 0.34274 0.34277 0.34283 0.34297 0.34868 0.37629 0.42292 RFO step: Lambda=-2.70823054D-07. 1 2 0.00119064 0.00000073 0.00000048 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.77296 2.77297 2.92028 2.92087 2.09850 2.09848 2.92028 2.92087 2.09850 2.09848 2.92005 2.09769 2.09773 2.92005 2.09769 2.09773 2.89424 2.09250 2.09249 2.89424 2.09250 2.09249 2.92114 2.09835 2.09841 2.92114 2.09835 2.09841 2.10717 2.10719 2.10717 2.10719 2.91789 2.09632 2.09630 2.91789 2.09632 2.09630 2.09109 2.08935 2.09107 2.09109 2.08936 2.09107 1.96515 1.97106 1.90487 1.90492 1.91236 1.91224 1.85472 1.97106 1.90487 1.90492 1.91236 1.91224 1.85473 1.97706 1.90669 1.90684 1.90774 1.90768 1.85378 1.97706 1.90669 1.90683 1.90774 1.90768 1.85378 1.96471 1.92075 1.92079 1.89597 1.89586 1.86268 1.96471 1.92075 1.92079 1.89597 1.89586 1.86268 1.97724 1.90856 1.90857 1.90588 1.90594 1.85357 1.97724 1.90857 1.90857 1.90588 1.90594 1.85357 1.88494 1.91902 1.91889 1.93107 1.93110 1.87913 1.88493 1.91902 1.91889 1.93107 1.93110 1.87914 1.97264 1.90483 1.90492 1.91203 1.91194 1.85367 1.97264 1.90483 1.90492 1.91203 1.91194 1.85367 1.93683 1.94685 1.93702 1.88135 1.87764 1.88135 1.93684 1.94685 1.93702 1.88135 1.87764 1.88135 3.14001 1.03138 -1.03458 3.14001 1.03138 -1.03459 -3.14154 -1.01051 1.01057 1.01005 3.14109 -1.12102 -1.01008 1.12096 -3.14115 -3.14082 -1.02319 1.02484 -1.01344 1.10419 -3.13097 1.01501 3.13264 -1.10251 -3.14153 -1.01049 1.01058 1.01007 3.14111 -1.12100 -1.01007 1.12097 -3.14114 -3.14081 -1.02318 1.02485 -1.01344 1.10420 -3.13096 1.01502 3.13266 -1.10250 -3.14015 1.01290 -1.00993 1.01258 -1.11755 -3.14039 -1.00954 -3.13968 1.12067 -3.14012 1.01293 -1.00991 1.01261 -1.11753 -3.14036 -1.00952 -3.13965 1.12069 -3.14153 -1.04043 1.04070 1.00996 3.11105 -1.09100 -1.00986 1.09124 -3.11082 -3.14153 -1.04044 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-0.00076 -0.00078 -0.00079 -0.00080 -0.00082 -0.00083 -0.00083 -0.00085 -0.00086 -0.00078 -0.00080 -0.00081 -0.00082 -0.00084 -0.00085 -0.00086 -0.00088 -0.00088 0.00008 -0.00037 0.00048 -0.00008 -0.00053 0.00031 0.00028 -0.00017 0.00068 0.00008 -0.00036 0.00048 -0.00008 -0.00052 0.00031 0.00028 -0.00016 0.00067 0.00074 0.00090 0.00057 0.00071 0.00087 0.00054 0.00078 0.00094 0.00060 0.00071 0.00087 0.00053 0.00068 0.00084 0.00050 0.00074 0.00090 0.00057 -0.00089 -0.00084 -0.00068 -0.00089 -0.00085 -0.00068 -0.00078 -0.00073 -0.00057 -0.00088 -0.00084 -0.00067 -0.00088 -0.00084 -0.00068 -0.00077 -0.00073 -0.00056 2.77371 2.77371 2.92026 2.92100 2.09841 2.09840 2.92026 2.92100 2.09841 2.09840 2.92013 2.09769 2.09768 2.92013 2.09769 2.09768 2.89433 2.09253 2.09253 2.89433 2.09253 2.09253 2.92114 2.09835 2.09835 2.92114 2.09835 2.09835 2.10692 2.10692 2.10692 2.10692 2.91784 2.09626 2.09626 2.91784 2.09626 2.09626 2.09106 2.08939 2.09105 2.09106 2.08939 2.09105 1.96492 1.97085 1.90488 1.90490 1.91235 1.91237 1.85485 1.97085 1.90488 1.90490 1.91235 1.91237 1.85485 1.97719 1.90670 1.90672 1.90766 1.90766 1.85386 1.97719 1.90670 1.90672 1.90766 1.90766 1.85386 1.96492 1.92075 1.92078 1.89600 1.89597 1.86232 1.96492 1.92075 1.92078 1.89600 1.89597 1.86232 1.97734 1.90849 1.90851 1.90589 1.90590 1.85364 1.97734 1.90849 1.90851 1.90589 1.90590 1.85364 1.88493 1.91867 1.91858 1.93103 1.93109 1.87983 1.88493 1.91867 1.91858 1.93103 1.93109 1.87983 1.97249 1.90498 1.90496 1.91190 1.91186 1.85386 1.97249 1.90498 1.90496 1.91190 1.91186 1.85386 1.93698 1.94680 1.93703 1.88127 1.87773 1.88124 1.93698 1.94680 1.93703 1.88127 1.87773 1.88124 3.14083 1.03245 -1.03397 3.14083 1.03244 -1.03397 -3.14143 -1.01040 1.01071 1.01032 3.14135 -1.12073 -1.00995 1.12107 -3.14100 -3.14138 -1.02357 1.02401 -1.01415 1.10366 -3.13194 1.01453 3.13234 -1.10326 -3.14142 -1.01039 1.01071 1.01033 3.14136 -1.12072 -1.00995 1.12108 -3.14100 -3.14138 -1.02357 1.02401 -1.01415 1.10367 -3.13194 1.01453 3.13234 -1.10326 -3.14091 1.01212 -1.01072 1.01179 -1.11837 -3.14121 -1.01038 -3.14054 1.11981 -3.14090 1.01213 -1.01072 1.01179 -1.11836 -3.14121 -1.01037 -3.14053 1.11981 -3.14145 -1.04080 1.04117 1.00988 3.11053 -1.09069 -1.00958 1.09107 -3.11014 -3.14145 -1.04080 1.04117 1.00988 3.11053 -1.09069 -1.00958 1.09107 -3.11014 3.14122 1.00919 -1.01000 -1.01036 3.14079 1.12161 1.00957 -1.12246 3.14154 3.14122 1.00919 -1.00999 -1.01036 3.14080 1.12161 1.00958 -1.12245 3.14155 -1.04311 -3.14117 1.04396 1.08503 -1.01302 -3.11107 3.11197 1.01392 -1.08414 -1.04311 -3.14117 1.04397 1.08504 -1.01302 -3.11107 3.11197 1.01392 -1.08413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000022 0.005030 0.001190 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.132537e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 11 4 6 16 17 5 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 32 33 34 35 14 36 37 15 38 39 40 41 42 43 44 45 1.4674 1.4674 1.5453 1.5457 1.1105 1.1105 1.5453 1.5457 1.1105 1.1105 1.5452 1.11 1.1101 1.5452 1.11 1.1101 1.5316 1.1073 1.1073 1.5316 1.1073 1.1073 1.5458 1.1104 1.1104 1.5458 1.1104 1.1104 1.1151 1.1151 1.1151 1.1151 1.5441 1.1093 1.1093 1.5441 1.1093 1.1093 1.1066 1.1056 1.1065 1.1066 1.1056 1.1065 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 10 4 4 4 6 6 16 5 5 5 7 7 18 2 2 2 8 8 20 3 3 3 9 9 22 2 2 2 10 10 24 3 3 3 11 11 26 4 4 4 12 12 28 5 5 5 13 13 30 1 1 1 6 6 32 1 1 1 7 7 34 8 8 8 14 14 36 9 9 9 15 15 38 12 12 12 40 40 41 13 13 13 43 43 44 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 112.5948 112.9337 109.1413 109.1441 109.5704 109.5634 106.2679 112.9336 109.1412 109.144 109.5703 109.5634 106.2681 113.2773 109.2454 109.2536 109.3052 109.3021 106.2137 113.2773 109.2455 109.2536 109.3052 109.3023 106.2136 112.5695 110.0509 110.053 108.631 108.625 106.7239 112.5696 110.0508 110.053 108.631 108.625 106.7239 113.2876 109.3527 109.3528 109.1989 109.2021 106.2016 113.2877 109.3527 109.3528 109.1989 109.202 106.2017 107.9989 109.9517 109.9445 110.6419 110.6437 107.6664 107.9988 109.9515 109.9443 110.6421 110.6438 107.6666 113.0239 109.1388 109.144 109.5511 109.5461 106.2075 113.0239 109.1387 109.1439 109.5511 109.5461 106.2076 110.9724 111.5466 110.9829 107.7934 107.5811 107.7931 110.9725 111.5465 110.9829 107.7933 107.5811 107.7932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 11 11 11 10 10 10 6 6 6 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 10 10 11 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 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 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 6 32 33 7 34 35 8 20 21 8 20 21 8 20 21 10 24 25 10 24 25 10 24 25 9 22 23 9 22 23 9 22 23 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 1 32 33 1 32 33 1 32 33 1 34 35 1 34 35 1 34 35 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 179.9093 59.0938 -59.2772 179.9091 59.0935 -59.2776 -179.9973 -57.8978 57.9012 57.8719 179.9714 -64.2297 -57.8733 64.2262 -179.9748 -179.9558 -58.6244 58.7188 -58.0661 63.2654 -179.3914 58.1559 179.4873 -63.1694 -179.9965 -57.8969 57.9019 57.8728 179.9724 -64.2288 -57.8726 64.227 -179.9742 -179.9552 -58.6237 58.7195 -58.0656 63.2658 -179.391 58.1566 179.488 -63.1688 -179.9171 58.035 -57.8648 58.0168 -64.0312 -179.931 -57.8426 -179.8906 64.2096 -179.9155 58.0366 -57.8634 58.0183 -64.0296 -179.9296 -57.841 -179.8889 64.2111 -179.9963 -59.6125 59.6275 57.8664 178.2502 -62.5099 -57.8605 62.5234 -178.2367 -179.9966 -59.6128 59.6275 57.8662 178.2499 -62.5097 -57.8607 62.5231 -178.2366 179.936 57.7704 -57.9012 -57.9304 179.9041 64.2324 57.7997 -64.3659 179.9625 179.9384 57.7729 -57.8988 -57.9279 179.9066 64.2349 57.8022 -64.3633 179.965 -59.7153 -179.9276 59.8534 62.219 -57.9932 -178.2122 178.3474 58.1351 -62.0839 -59.7156 -179.9277 59.8532 62.2186 -57.9935 -178.2125 178.3472 58.1351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:14,15,12,13,8,9,4,5,2,3,6,7,10,11,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:45OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s1s6;s1s7;s8;s9;s12;s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.758123 0.000000 3.758320 7.391829 0.000000 4.917966 1.530197 8.657641 0.000000 4.918167 8.657642 1.530199 9.823731 0.000000 2.394666 1.527992 6.139787 2.523639 7.304946 0.000000 2.394860 6.139774 1.527940 7.304947 2.523646 4.784005 0.000000 6.268521 2.559252 9.946200 1.531413 11.185461 3.905506 8.662442 0.000000 6.268820 9.946300 2.559352 11.185560 1.531501 8.662549 3.905589 12.497396 0.000000 1.421011 2.523680 4.872332 3.880656 6.176057 1.522182 3.682292 5.082517 7.429746 0.000000 1.421233 4.872334 2.523685 6.176073 3.880684 3.682342 1.522182 7.429650 5.082623 2.350002 0.000000 7.475579 3.927530 11.214357 2.558574 12.376475 5.081078 9.860380 1.529274 13.743479 6.407094 8.725194 0.000000 7.475679 11.214257 3.927434 12.376374 2.558477 9.860277 5.080984 13.743279 1.529118 8.725081 6.407015 14.926711 0.000000 8.769113 5.076378 12.461669 3.899473 13.686616 6.387604 11.163889 2.519400 15.010770 7.599467 9.946432 1.521210 16.244093 0.000000 8.769307 12.461671 5.076383 13.686612 3.899457 11.163888 6.387588 15.010670 2.519301 9.946431 7.599477 16.244188 1.521233 17.523565 0.000000 4.049282 1.096686 7.494921 2.157982 8.822773 2.161254 6.341300 2.798993 10.043081 2.745414 4.999591 4.237027 11.354095 5.228410 12.542541 0.000000 4.069664 1.096555 7.522009 2.160888 8.839233 2.159236 6.367028 2.788038 10.065340 2.768517 5.028723 4.200180 11.380257 5.167570 12.582465 1.765217 0.000000 4.049477 7.494918 1.096667 8.822770 2.157979 6.341333 2.161213 10.042981 2.799083 4.999595 2.745381 11.354210 4.236981 12.542528 5.228411 7.638859 7.464352 0.000000 4.069880 7.522017 1.096613 8.839260 2.161004 6.367073 2.159236 10.065249 2.788157 5.028744 2.768517 11.380363 4.200112 12.582472 5.167623 7.464351 7.701264 1.765117 0.000000 5.028115 2.154458 8.757100 1.097171 9.840010 2.734069 7.357745 2.154149 11.241152 4.161297 6.343310 2.759836 12.374922 4.159102 13.725774 3.059919 2.508292 8.885965 9.069770 0.000000 5.027906 2.158992 8.748719 1.097058 9.842089 2.751949 7.352200 2.155045 11.236780 4.157673 6.333981 2.804039 12.367919 4.218435 13.705140 2.500064 3.065143 9.045769 8.883428 1.760952 0.000000 5.028212 8.757002 2.154403 9.839918 1.097253 7.357635 2.734007 11.240955 2.154276 6.343188 4.161249 12.374915 2.759806 13.725691 4.159182 8.885843 9.069650 3.059899 2.508336 9.885706 9.735934 0.000000 5.028198 8.748810 2.159017 9.842182 1.096996 7.352291 2.752073 11.236777 2.155023 6.334039 4.157785 12.368130 2.803904 13.705239 4.218284 9.045855 8.883476 2.500115 3.065239 9.736135 9.901902 1.761053 0.000000 2.619213 2.167548 6.276975 2.745836 7.333866 1.097319 4.860874 4.190278 8.736005 2.149659 3.954299 5.201918 9.853600 6.584522 11.193345 2.529777 3.070990 6.657191 6.444516 3.041027 2.517615 7.221990 7.430107 0.000000 2.630349 2.168194 6.283522 2.771510 7.332944 1.097147 4.873478 4.198459 8.737430 2.151891 3.963130 5.196816 9.863255 6.555832 11.214618 3.073004 2.508966 6.428759 6.687535 2.526032 3.104010 7.428609 7.215791 1.750969 0.000000 2.619272 6.276855 2.167543 7.333747 2.745880 4.860750 1.097323 8.735793 4.190434 3.954130 2.149604 9.853606 5.201927 11.193238 6.584571 6.657063 6.444356 2.529830 3.071035 7.221992 7.429892 3.041032 2.517818 5.000282 4.700042 0.000000 2.630533 6.283513 2.168168 7.332960 2.771559 4.873469 1.097227 8.737327 4.198543 3.963073 2.151932 9.863351 5.196712 11.214635 6.555823 6.428693 6.687499 3.073004 2.508966 7.428731 7.215692 2.525942 3.104208 4.700143 5.030955 1.751070 0.000000 6.439173 2.758684 10.019858 2.152550 11.305646 4.174130 8.803939 1.097210 12.569537 5.183394 7.508864 2.154053 13.858159 2.717632 15.088501 3.088763 2.535536 9.996405 10.173466 2.513048 3.055790 11.465832 11.324002 4.704943 4.373564 8.839824 9.011964 0.000000 6.476325 2.805962 10.057080 2.156729 11.346421 4.216427 8.837736 1.097041 12.609144 5.226644 7.546653 2.157892 13.890986 2.763967 15.112768 2.598809 3.138887 10.186961 10.056513 3.058091 2.485814 11.371889 11.501581 4.404879 4.749628 9.043096 8.870553 1.760718 0.000000 6.439576 10.020065 2.758902 11.305857 2.152759 8.804160 4.174306 12.569643 1.097292 7.509079 5.183600 13.858457 2.153888 15.088707 2.717535 9.996604 10.173679 3.088934 2.535740 11.466138 11.324116 2.513217 3.055886 8.840138 9.012178 4.705189 4.373699 12.667145 12.585796 0.000000 6.476621 10.057175 2.806039 11.346515 2.156777 8.837853 4.216498 12.609141 1.097019 7.546748 5.226724 13.891195 2.157858 15.112856 2.763863 10.187056 10.056609 2.598908 3.138911 11.372103 11.501584 3.058195 2.485815 9.043310 8.870693 4.405058 4.749711 12.585696 12.749287 1.760715 0.000000 2.065398 2.774424 5.016380 4.198074 6.379878 2.158975 4.000234 5.234916 7.539573 1.096300 2.602425 6.612581 8.890359 7.697695 10.049897 3.094185 2.567246 4.900783 5.243201 4.382227 4.717418 6.722864 6.471875 3.060806 2.498441 4.168312 4.533415 5.102502 5.444882 7.664407 7.496444 0.000000 2.064536 2.765282 5.020934 4.174118 6.394987 2.159337 3.999103 5.218189 7.550794 1.096417 2.601499 6.608085 8.893204 7.712088 10.038577 2.532074 3.117900 5.213164 4.935352 4.699278 4.342335 6.504423 6.728578 2.502672 3.062856 4.524419 4.171695 5.383201 5.129524 7.469675 7.715411 1.783101 0.000000 2.065569 5.016315 2.774575 6.379835 4.198248 4.000245 2.159072 7.539399 5.235146 2.602418 1.096380 8.890380 6.612610 10.049818 7.697843 4.900686 5.243146 3.094267 2.567346 6.722924 6.471759 4.382282 4.717652 4.168419 4.533435 3.060863 2.498487 7.664118 7.496252 5.102807 5.445070 2.965871 2.369402 0.000000 2.064678 5.020931 2.765278 6.394984 4.174118 3.999159 2.159295 7.550695 5.218288 2.601514 1.096335 8.893322 6.608018 10.038561 7.712091 5.213167 4.935357 2.532074 3.117844 6.504551 6.728502 4.699213 4.342422 4.524556 4.171800 2.502624 3.062856 7.469479 7.715322 5.383396 5.129624 2.369502 2.964980 1.783101 0.000000 7.602282 4.254337 11.341308 2.820125 12.448671 5.247850 9.951673 2.161698 13.843019 6.629233 8.891981 1.095846 14.978248 2.150530 16.318481 4.460492 4.765995 11.583750 11.470774 3.118193 2.620865 12.350295 12.473010 5.136420 5.429982 9.981216 9.833167 3.061979 2.492152 13.930893 14.075262 7.001742 6.765038 9.010146 9.188702 0.000000 7.525907 4.195979 11.265569 2.778433 12.363390 5.170495 9.874870 2.162486 13.761987 6.559673 8.820298 1.096165 14.898672 2.146413 16.249774 4.747120 4.374293 11.377251 11.534818 2.527004 3.120793 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11.663276 11.527245 2.536345 3.096670 8.953268 9.127208 4.797979 4.456926 12.925547 12.801412 0.000000 6.550335 10.221798 2.810798 11.512743 2.181281 8.949578 4.251567 12.794088 1.110429 7.676838 5.261129 14.086480 2.179834 15.365398 2.802847 10.383643 10.230709 2.579496 3.131565 11.525925 11.661861 3.096707 2.537563 9.126331 8.951138 4.456694 4.797673 12.801392 12.922468 1.775979 0.000000 2.124445 2.821168 5.163359 4.260116 6.549257 2.189329 4.099319 5.292772 7.711570 1.115067 2.700266 6.699043 9.075799 7.831122 10.271442 3.152154 2.596581 5.071406 5.376975 4.447420 4.792916 6.888367 6.652860 3.093503 2.523920 4.248914 4.608431 5.177555 5.475512 7.856856 7.649444 0.000000 2.124361 2.821318 5.163792 4.259766 6.549185 2.189358 4.099053 5.292579 7.711916 1.115076 2.701605 6.698051 9.076211 7.829972 10.272380 2.596103 3.153405 5.378410 5.071681 4.792857 4.446410 6.651864 6.888514 2.523953 3.093464 4.609142 4.246152 5.477891 5.175570 7.651123 7.856108 1.800399 0.000000 2.124446 5.163353 2.821174 6.549255 4.260125 4.099316 2.189330 7.711564 5.292778 2.700262 1.115066 9.075798 6.699057 10.271434 7.831126 5.071404 5.376961 3.152154 2.596594 6.888367 6.652863 4.447433 4.792922 4.248912 4.608430 3.093503 2.523919 7.856830 7.649449 5.177575 5.475498 3.061267 2.478634 0.000000 2.124361 5.163790 2.821321 6.549183 4.259765 4.099055 2.189359 7.711915 5.292582 2.701605 1.115076 9.076203 6.698048 10.272380 7.829979 5.378413 5.071672 2.596102 3.153417 6.651859 6.888513 4.792855 4.446402 4.609144 4.246155 2.523953 3.093464 7.651107 7.856123 5.477917 5.175561 2.478638 3.065742 1.800401 0.000000 7.655386 4.248817 11.461173 2.806899 12.561342 5.271608 10.027291 2.178191 13.975892 6.662100 9.002690 1.109323 15.114150 2.182022 16.507962 4.438923 4.781744 11.740631 11.605642 3.131470 2.578194 12.447687 12.573616 5.169532 5.467650 10.029533 9.870668 3.093538 2.534059 14.094652 14.204936 7.046278 6.814674 9.147193 9.320352 0.000000 7.657673 4.250437 11.463598 2.808002 12.563898 5.273449 10.029826 2.178253 13.978373 6.664409 9.004820 1.109316 15.116484 2.181952 16.510089 4.782373 4.441490 11.607925 11.742987 2.580932 3.130960 12.576207 12.450349 5.467564 5.172950 9.873822 10.031795 2.533157 3.093637 14.208491 14.096098 6.818288 7.047530 9.322041 9.149284 1.774298 0.000000 7.655400 11.461181 4.248822 12.561356 2.806919 10.027306 5.271625 13.975904 2.178191 9.002696 6.662107 15.114163 1.109323 16.507976 2.182021 11.740646 11.605633 4.438903 4.781751 12.447702 12.573639 3.131521 2.578203 10.029561 9.870678 5.169539 5.467693 14.094649 14.204957 3.093537 2.534040 9.147190 9.320366 7.046296 6.814662 15.120805 15.018714 0.000000 7.657659 11.463584 4.250432 12.563882 2.807983 10.029809 5.273432 13.978359 2.178253 9.004809 6.664403 15.116469 1.109316 16.510073 2.181952 11.607927 11.742964 4.782365 4.441508 12.576186 12.450335 2.580924 3.130911 9.873809 10.031764 5.467521 5.172941 14.208466 14.096097 2.533173 3.093637 9.322032 9.149291 6.818308 7.047520 15.018686 15.125482 1.774299 0.000000 9.092146 5.315821 12.813513 4.283294 14.077838 6.719013 11.507760 2.843348 15.385580 7.837677 10.267121 2.198127 16.655345 1.106559 17.956375 5.195577 5.493439 12.965947 12.842639 4.815047 4.472486 14.067860 14.180516 6.854501 7.083400 11.618835 11.480307 3.165582 2.616093 15.409937 15.511420 7.996086 7.791587 10.264556 10.421010 2.548719 3.108354 16.738570 16.645786 0.000000 9.781761 6.098094 13.587566 4.780372 14.762000 7.355328 12.197366 3.540370 16.140626 8.647679 11.067396 2.204675 17.334833 1.105639 18.697748 6.261828 6.263697 13.742085 13.741480 4.939598 4.937192 14.742579 14.743215 7.473075 7.475360 12.160737 12.159458 3.820463 3.819187 16.270447 16.269777 8.800016 8.798271 11.217937 11.219064 2.529729 2.530541 17.315252 17.317141 1.787359 0.000000 9.095151 5.318367 12.816868 4.284844 14.081175 6.721471 11.511038 2.844581 15.388986 7.840905 10.270222 2.198251 16.658506 1.106548 17.959457 5.495171 5.199524 12.846402 12.968938 4.474861 4.814970 14.183375 14.071580 7.084205 6.857836 11.484775 11.620955 2.618520 3.165803 15.516004 15.412390 7.796035 7.998712 10.422986 10.268648 3.108465 2.547905 16.646765 16.743771 1.785674 1.787347 0.000000 9.092163 12.813525 5.315826 14.077856 4.283309 11.507777 6.719029 15.385595 2.843351 10.267132 7.837686 16.655360 2.198127 17.956391 1.106559 12.965955 12.842647 5.195593 5.493421 14.067886 14.180532 4.815056 4.472522 11.618850 11.480335 6.854532 7.083412 15.409942 15.511439 3.165555 2.616117 10.264575 10.421012 7.996088 7.791602 16.738572 16.645817 2.548717 3.108355 18.102961 18.846519 18.017862 0.000000 9.781762 13.587564 6.098094 14.762001 4.780372 12.197366 7.355328 16.140626 3.540371 11.067395 8.647680 17.334833 2.204675 18.697747 1.105639 13.742088 13.741473 6.261832 6.263692 14.742582 14.743215 4.939599 4.937193 12.160737 12.159458 7.473073 7.475361 16.270437 16.269784 3.820449 3.819201 11.217942 11.219067 8.800024 8.798273 17.315237 17.317158 2.529730 2.530541 18.846502 19.538916 18.849322 1.787358 0.000000 9.095140 12.816857 5.318362 14.081162 4.284830 11.511025 6.721457 15.388975 2.844580 10.270214 7.840899 16.658493 2.198251 17.959443 1.106548 12.846393 12.968929 5.495190 5.199508 14.183366 14.071561 4.474829 4.814964 11.484751 11.620944 7.084193 6.857806 15.515986 15.412386 2.618497 3.165832 10.422995 10.268641 7.796032 7.998724 16.646738 16.743774 3.108464 2.547907 18.017831 18.849308 18.109270 1.785674 1.787347 0.000000 5.3781015 0.0779396 0.0773524 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= 187 187 188 188 188 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 11325 NPrTT= 55020 LenC2= 8157 LenP2D= 25330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.58D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 186 186 186 186 187 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -625.357135670030 -625.512601449052 -0.155465779021 -625.816166743263 -0.303565294211 -625.815554618853 0.000612124410 -625.820009458234 -0.004454839381 -625.820154441179 -0.000144982945 -625.820157453778 -0.000003012599 -625.820570780200 -0.000413326423 -625.820570903635 -0.000000123435 -625.820570914976 -0.000000011340 -625.820570932379 -0.000000017403 -625.820570932443 -0.000000000063 -625.820570932455 -0.000000000013 -625.820570932 13 6.232872951566e+02 -3.317240323940e+03 1.136318628456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283410. IVT= 153460 IEndB= 153460 NGot= 939524096 MDV= 693937547 LenX= 693937547 LenY= 693893006 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.32177310e-04 -4.99498055e-01 -1.21707903e-04 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000125966 0.026723098 -0.000006966 0.001253897 0.006687488 0.000766647 -0.001272959 0.006633517 -0.000748564 0.003162620 -0.003821934 -0.000429741 -0.003188387 -0.003852504 0.000527828 -0.002936561 -0.002548284 0.000516363 0.002972374 -0.002498765 -0.000472064 -0.004065042 0.004230309 -0.000702974 0.004155869 0.004183371 0.000780718 0.016151118 0.004234129 -0.000094243 -0.016057918 0.004291766 0.000185600 -0.002217063 -0.004097151 0.000031778 0.002138677 -0.004032715 -0.000099513 0.005811951 0.002582964 0.000414144 -0.005763918 0.002535157 -0.000384362 0.000227981 -0.005852762 0.005980276 0.000941056 -0.005560736 -0.006171057 -0.000227586 -0.005855408 -0.006001187 -0.000946856 -0.005526063 0.006151109 -0.000525798 0.005597006 -0.005855879 -0.001096684 0.005305036 0.006020829 0.000513677 0.005575249 0.005805723 0.001105571 0.005329238 -0.006047466 -0.000890429 0.002831991 0.006026860 -0.000806791 0.002799425 -0.006077726 0.000884805 0.002835531 -0.006020589 0.000807859 0.002774921 0.006030803 0.000893922 -0.005618779 -0.006158530 0.001073731 -0.005532011 0.006104784 -0.000871743 -0.005588685 0.006119197 -0.001079847 -0.005532291 -0.006120460 0.001728583 -0.009531407 -0.008668748 0.001929344 -0.009391652 0.008616425 -0.001724846 -0.009495016 0.008625827 -0.001916734 -0.009411280 -0.008656887 -0.000968873 0.005789347 0.005865109 -0.001879809 0.005807981 -0.005446569 0.000963305 0.005774568 -0.005837782 0.001888008 0.005801239 0.005453630 0.001503861 -0.005057585 0.005204904 0.007782990 0.002449852 -0.000226578 0.000751142 -0.004705817 -0.005583530 -0.001502306 -0.005050237 -0.005191939 -0.007819673 0.002481751 0.000225260 -0.000756549 -0.004693852 0.005549542 0.026723098 0.005394722 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -625.829679740075 -625.829711975573 -0.000032235497 -625.829708495348 0.000003480224 -625.829713753255 -0.000005257907 -625.829713846523 -0.000000093268 -625.829713847387 -0.000000000864 -625.829713847394 -0.000000000007 -625.829713847402 -0.000000000008 -625.829713847 8 6.222930518913e+02 -3.288567975842e+03 1.122632248228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283410. IVT= 153460 IEndB= 153460 NGot= 939524096 MDV= 693937547 LenX= 693937547 LenY= 693893006 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.747712 -9.930983 -9.930975 -9.887373 -9.887372 -9.885166 -9.885165 -9.883926 -9.883926 -9.883369 -9.883364 -9.883067 -9.883067 -9.876942 -9.876942 -0.917345 -0.727643 -0.723007 -0.702960 -0.691455 -0.660496 -0.641563 -0.603508 -0.580902 -0.541581 -0.531435 -0.514801 -0.509459 -0.507428 -0.506048 -0.431964 -0.423397 -0.421698 -0.411612 -0.399678 -0.385451 -0.378361 -0.372250 -0.367441 -0.364076 -0.357444 -0.341005 -0.336284 -0.327706 -0.324120 -0.320290 -0.314436 -0.297899 -0.295088 -0.290250 -0.289842 -0.277122 -0.276681 -0.276084 -0.273393 -0.270066 -0.269786 -0.269703 -0.257040 -0.252330 -0.192464 0.061683 0.085954 0.087166 0.090434 0.091277 0.097450 0.097691 0.115167 0.118203 0.122500 0.128222 0.141958 0.143438 0.146387 0.146772 0.151430 0.155234 0.163031 0.163350 0.167980 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13240 0.85936 0.94416 0.91992 0.93634 1.11287 1.35910 0.15558 0.37912 0.47113 1.17430 0.81425 0.72304 0.61851 0.85766 0.87920 0.91541 0.05953 0.14429 0.18560 1.17430 0.81425 0.72304 0.61851 0.85766 0.87920 0.91541 0.05953 0.14429 0.18560 1.17431 0.81422 0.72425 0.61721 0.85816 0.87719 0.91606 0.04342 0.13986 0.20317 1.17431 0.81422 0.72425 0.61721 0.85816 0.87719 0.91606 0.04342 0.13986 0.20317 1.17428 0.81421 0.72512 0.61383 0.85418 0.88096 0.93059 0.05511 0.13021 0.21846 1.17428 0.81421 0.72512 0.61383 0.85418 0.88096 0.93059 0.05511 0.13021 0.21846 1.17432 0.81424 0.72487 0.61165 0.85884 0.87670 0.91364 0.04134 0.13870 0.19738 1.17432 0.81424 0.72487 0.61165 0.85884 0.87670 0.91364 0.04134 0.13870 0.19738 1.17443 0.81415 0.74411 0.60638 0.76835 0.86058 0.94731 0.01910 0.12450 0.19932 1.17443 0.81415 0.74411 0.60638 0.76835 0.86058 0.94731 0.01911 0.12450 0.19932 1.17431 0.81428 0.72460 0.60665 0.85259 0.87946 0.91672 0.04468 0.14410 0.19836 1.17431 0.81428 0.72460 0.60665 0.85259 0.87946 0.91672 0.04468 0.14410 0.19836 1.17427 0.81436 0.72498 0.68410 0.88022 0.90259 0.91568 0.16193 0.20482 0.23318 1.17427 0.81436 0.72498 0.68410 0.88022 0.90259 0.91568 0.16193 0.20482 0.23318 0.51347 0.29929 0.51347 0.29923 0.51347 0.29929 0.51347 0.29923 0.51348 0.29535 0.51346 0.29545 0.51348 0.29535 0.51346 0.29545 0.51201 0.27865 0.51201 0.27864 0.51201 0.27865 0.51201 0.27864 0.51347 0.29938 0.51346 0.29953 0.51347 0.29938 0.51346 0.29953 0.51511 0.30567 0.51510 0.30556 0.51511 0.30567 0.51510 0.30556 0.51411 0.29056 0.51411 0.29050 0.51411 0.29056 0.51411 0.29050 0.51095 0.27953 0.51141 0.27321 0.51095 0.27949 0.51095 0.27953 0.51141 0.27321 0.51095 0.27949 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.269974 -0.371785 -0.371786 -0.367867 -0.367867 -0.396953 -0.396952 -0.351666 -0.351666 -0.258250 -0.258250 -0.355758 -0.355758 -0.696124 -0.696124 0.187246 0.187296 0.187246 0.187296 0.191178 0.191089 0.191179 0.191089 0.209336 0.209350 0.209336 0.209350 0.187146 0.187014 0.187146 0.187014 0.179217 0.179332 0.179218 0.179333 0.195329 0.195390 0.195329 0.195390 0.209522 0.215388 0.209555 0.209522 0.215388 0.209555 0.00000 -6.49044156e-06 -5.24272447e-01 -7.59387115e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -1.3326 0.0000 1.3326 -95.9835 -98.7763 -96.3160 0.0000 -0.0075 0.0000 1.0417 -1.7510 0.7092 0.0000 -0.0075 0.0000 -0.0022 5.4500 -0.0019 -0.0007 13.5714 -0.0012 -0.0007 0.4432 -0.0007 -0.0066 -19056.2549 -361.9845 -192.1810 0.0141 12.6253 0.0122 0.0002 12.0477 0.0000 -3172.7533 -3080.5260 -79.9933 0.0007 4.2070 0.0041 0 -625.8297138 4.453E-9 4.342E-5 0.7745097,-1.301818,0.5273083,0.0000006,-0.0055832,-0.0000081 C01[X(C14H30O1)] -0.0000065 -0.5242724 -0.0000076 @ -0.000001173 0.000153486 0.000000174 0.000030228 -0.000074650 -0.000003361 -0.000029837 -0.000073719 0.000003548 -0.000035355 0.000017224 -0.000001521 0.000035616 0.000017585 0.000001219 0.000006331 -0.000034661 0.000005012 -0.000006912 -0.000034879 -0.000005085 0.000044632 -0.000021554 -0.000004251 -0.000045478 -0.000020937 0.000003720 0.000129532 -0.000240985 0.000004210 -0.000127760 -0.000239655 -0.000004981 -0.000022877 0.000063378 -0.000002280 0.000023704 0.000062628 0.000002699 -0.000040437 -0.000041554 0.000010948 0.000040016 -0.000041249 -0.000011401 -0.000003778 0.000027022 -0.000013494 0.000007683 0.000019665 0.000016037 0.000003747 0.000026658 0.000013483 -0.000007666 0.000019391 -0.000016058 0.000007236 -0.000000571 -0.000003135 -0.000006581 -0.000022717 -0.000000542 -0.000007206 -0.000000681 0.000003288 0.000006456 -0.000023062 0.000000655 -0.000002258 0.000028131 -0.000006969 0.000005077 0.000033830 0.000007820 0.000002367 0.000028082 0.000006995 -0.000005120 0.000033850 -0.000007801 -0.000004434 -0.000003250 -0.000000414 -0.000002701 0.000024437 -0.000000808 0.000004583 -0.000003396 0.000000578 0.000002645 0.000024251 0.000000955 -0.000007611 0.000083486 0.000015025 -0.000010811 0.000078096 -0.000024769 0.000007426 0.000083146 -0.000014708 0.000010586 0.000077955 0.000025000 0.000020993 -0.000029488 -0.000001006 0.000009235 -0.000015135 0.000006280 -0.000020939 -0.000029044 0.000000910 -0.000009417 -0.000015161 -0.000006348 0.000014069 0.000015342 -0.000002872 0.000013255 0.000006946 -0.000004705 0.000002495 0.000009872 0.000001293 -0.000013912 0.000015295 0.000002948 -0.000013129 0.000006821 0.000004799 -0.000002518 0.000009772 -0.000001084 184.14919999999995 AuxInfo=1/0/N:14,15,12,13,8,9,4,5,2,3,6,7,10,11,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:45OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s1s6;s1s7;s8;s9;s12;s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000012392 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C14H30O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:14,15,12,13,8,9,4,5,2,3,6,7,10,11,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:45OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s1s6;s1s7;s8;s9;s12;s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31850.inp" -scrdir="/scratch/" chk=000012392-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 000012392 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000241 0.000043 0.007543 0.002173 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.599904e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 917.8129519128 210 480 210 61 61 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:14,15,12,13,8,9,4,5,2,3,6,7,10,11,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:45OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s1s6;s1s7;s8;s9;s12;s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.823056 0.000000 3.823058 7.545720 0.000000 5.002762 1.545348 8.815897 0.000000 5.002762 8.815895 1.545348 9.983397 0.000000 2.426484 1.545657 6.241114 2.576556 7.417056 0.000000 2.426484 6.241112 1.545657 7.417057 2.576556 4.845454 0.000000 6.359276 2.581305 10.120896 1.545224 11.362034 3.961107 8.785687 0.000000 6.359276 10.120895 2.581304 11.362034 1.545223 8.785687 3.961105 12.691882 0.000000 1.467390 2.559667 4.997500 3.941446 6.317417 1.531568 3.765105 5.140966 7.577410 0.000000 1.467394 4.997500 2.559667 6.317419 3.941445 3.765107 1.531567 7.577411 5.140965 2.441532 0.000000 7.584447 3.964706 11.396943 2.581836 12.558695 5.158386 9.996182 1.545801 13.943654 6.487141 8.889595 0.000000 7.584448 11.396943 3.964708 12.558696 2.581838 9.996183 5.158388 13.943656 1.545804 8.889595 6.487143 15.130617 0.000000 8.917619 5.158269 12.694473 3.960935 13.917443 6.501618 11.343129 2.576968 15.262369 7.717931 10.153794 1.544084 16.497472 0.000000 8.917619 12.694472 5.158268 13.917443 3.960935 11.343129 6.501618 15.262369 2.576969 10.153794 7.717932 16.497470 1.544083 17.830228 0.000000 4.133815 1.110476 7.681897 2.178680 9.010505 2.184511 6.470853 2.807582 10.250182 2.794064 5.148285 4.249710 11.572530 5.272558 12.819593 0.000000 4.134091 1.110468 7.682036 2.178711 9.010822 2.184415 6.471282 2.807634 10.250312 2.794656 5.148095 4.250621 11.572477 5.273840 12.819216 1.776844 0.000000 4.133813 7.681893 1.110476 9.010502 2.178680 6.470852 2.184511 10.250179 2.807587 5.148281 2.794060 11.572522 4.249707 12.819591 5.272568 7.860730 7.657245 0.000000 4.134099 7.682043 1.110467 9.010831 2.178710 6.471289 2.184415 10.250319 2.807627 5.148102 2.794662 11.572487 4.250627 12.819221 5.273829 7.657256 7.860678 1.776846 0.000000 5.115274 2.179716 8.903540 1.110049 9.991496 2.803004 7.464116 2.180382 11.406093 4.229268 6.480464 2.811584 12.543084 4.251132 13.933772 3.094361 2.533818 9.057477 9.230461 0.000000 5.115128 2.179838 8.903494 1.110070 9.991273 2.803169 7.463814 2.180358 11.406045 4.228976 6.480699 2.810181 12.543192 4.249528 13.934184 2.533936 3.094473 9.230100 9.058062 1.775554 0.000000 5.115269 8.903535 2.179716 9.991493 1.110049 7.464110 2.802998 11.406090 2.180381 6.480459 4.229267 12.543081 2.811598 13.933766 4.251128 9.057479 9.230449 3.094361 2.533823 10.034651 9.875948 0.000000 5.115128 8.903491 2.179838 9.991273 1.110071 7.463814 2.803174 11.406045 2.180360 6.480696 4.228975 12.543188 2.810172 13.934185 4.249535 9.230102 9.058052 2.533931 3.094474 9.875951 10.033928 1.775553 0.000000 2.638289 2.188326 6.350080 2.820293 7.413978 1.107302 4.903297 4.262523 8.828310 2.157639 4.019477 5.291477 9.962948 6.695462 11.349469 2.544603 3.103297 6.759279 6.522288 3.141310 2.591339 7.295465 7.508012 0.000000 2.638146 2.188350 6.349501 2.821064 7.413789 1.107298 4.903274 4.263022 8.827768 2.157559 4.018391 5.292970 9.962323 6.697051 11.348382 3.103378 2.543884 6.520621 6.759137 2.592019 3.142649 7.508712 7.294980 1.777043 0.000000 2.638287 6.350078 2.188325 7.413976 2.820286 4.903296 1.107301 8.828311 4.262521 4.019473 2.157639 9.962943 5.291468 11.349471 6.695463 6.759280 6.522282 2.544604 3.103296 7.295469 7.508007 3.141290 2.591337 5.032339 4.708764 0.000000 2.638147 6.349498 2.188350 7.413790 2.821069 4.903273 1.107297 8.827767 4.263020 4.018387 2.157557 9.962326 5.292980 11.348380 6.697047 6.520620 6.759128 3.103377 2.543880 7.508723 7.294982 2.592017 3.142664 4.708763 5.033509 1.777042 0.000000 6.551625 2.812127 10.223254 2.181256 11.514137 4.252402 8.951029 1.110397 12.795501 5.262890 7.678127 2.179768 14.087585 2.803792 15.366364 3.133662 2.581011 10.232047 10.385257 2.536355 3.096668 11.663262 11.527237 4.797976 4.456934 8.953264 9.127197 0.000000 6.550341 2.810811 10.221808 2.181282 11.512750 4.251572 8.949583 1.110429 12.794096 5.261141 7.676849 2.179833 14.086490 2.802828 15.365405 2.579504 3.131595 10.383653 10.230726 3.096707 2.537551 11.525926 11.661868 4.456689 4.797678 9.126337 8.951137 1.775979 0.000000 6.551635 10.223266 2.812140 11.514148 2.181256 8.951039 4.252407 12.795513 1.110396 7.678140 5.262904 14.087597 2.179769 15.366374 2.803771 10.232063 10.385267 3.133694 2.581018 11.663277 11.527245 2.536345 3.096670 8.953268 9.127208 4.797979 4.456926 12.925547 12.801412 0.000000 6.550335 10.221798 2.810799 11.512744 2.181281 8.949578 4.251568 12.794088 1.110430 7.676838 5.261129 14.086479 2.179835 15.365398 2.802847 10.383643 10.230710 2.579497 3.131565 11.525926 11.661861 3.096707 2.537564 9.126332 8.951138 4.456695 4.797673 12.801392 12.922469 1.775980 0.000000 2.124445 2.821168 5.163358 4.260117 6.549256 2.189330 4.099319 5.292773 7.711569 1.115067 2.700266 6.699043 9.075799 7.831123 10.271442 3.152154 2.596581 5.071405 5.376975 4.447421 4.792916 6.888366 6.652860 3.093503 2.523921 4.248914 4.608431 5.177555 5.475512 7.856856 7.649444 0.000000 2.124361 2.821318 5.163792 4.259766 6.549185 2.189359 4.099053 5.292579 7.711916 1.115075 2.701605 6.698051 9.076210 7.829973 10.272380 2.596104 3.153406 5.378409 5.071681 4.792857 4.446410 6.651863 6.888514 2.523953 3.093464 4.609141 4.246152 5.477891 5.175570 7.651122 7.856107 1.800399 0.000000 2.124445 5.163353 2.821173 6.549255 4.260124 4.099317 2.189331 7.711564 5.292777 2.700262 1.115066 9.075798 6.699057 10.271434 7.831126 5.071404 5.376962 3.152153 2.596594 6.888367 6.652863 4.447432 4.792922 4.248912 4.608431 3.093503 2.523919 7.856830 7.649449 5.177575 5.475498 3.061267 2.478634 0.000000 2.124361 5.163790 2.821321 6.549182 4.259765 4.099054 2.189360 7.711915 5.292582 2.701605 1.115076 9.076202 6.698049 10.272380 7.829979 5.378413 5.071671 2.596102 3.153417 6.651859 6.888513 4.792855 4.446403 4.609144 4.246155 2.523954 3.093464 7.651107 7.856122 5.477918 5.175562 2.478637 3.065742 1.800400 0.000000 7.655386 4.248818 11.461173 2.806900 12.561342 5.271608 10.027291 2.178192 13.975892 6.662100 9.002691 1.109323 15.114151 2.182022 16.507962 4.438923 4.781744 11.740631 11.605642 3.131470 2.578194 12.447687 12.573617 5.169532 5.467651 10.029533 9.870668 3.093538 2.534059 14.094652 14.204937 7.046278 6.814674 9.147194 9.320352 0.000000 7.657673 4.250437 11.463597 2.808002 12.563898 5.273449 10.029825 2.178253 13.978372 6.664409 9.004820 1.109317 15.116484 2.181953 16.510089 4.782373 4.441490 11.607925 11.742986 2.580931 3.130959 12.576206 12.450348 5.467564 5.172950 9.873822 10.031794 2.533157 3.093637 14.208491 14.096098 6.818288 7.047530 9.322041 9.149283 1.774299 0.000000 7.655400 11.461181 4.248823 12.561356 2.806919 10.027306 5.271626 13.975904 2.178192 9.002697 6.662106 15.114163 1.109323 16.507976 2.182022 11.740647 11.605634 4.438903 4.781752 12.447703 12.573640 3.131521 2.578203 10.029561 9.870678 5.169539 5.467693 14.094649 14.204957 3.093538 2.534041 9.147190 9.320366 7.046296 6.814662 15.120806 15.018714 0.000000 7.657659 11.463584 4.250433 12.563882 2.807984 10.029809 5.273432 13.978360 2.178253 9.004810 6.664403 15.116469 1.109316 16.510074 2.181952 11.607927 11.742965 4.782366 4.441508 12.576186 12.450336 2.580925 3.130911 9.873809 10.031764 5.467521 5.172942 14.208466 14.096097 2.533173 3.093637 9.322032 9.149291 6.818308 7.047521 15.018687 15.125482 1.774300 0.000000 9.092146 5.315820 12.813512 4.283293 14.077838 6.719013 11.507760 2.843348 15.385579 7.837677 10.267121 2.198127 16.655345 1.106559 17.956374 5.195577 5.493439 12.965946 12.842639 4.815047 4.472486 14.067859 14.180516 6.854501 7.083400 11.618835 11.480307 3.165582 2.616093 15.409936 15.511420 7.996086 7.791587 10.264555 10.421009 2.548719 3.108355 16.738570 16.645786 0.000000 9.781762 6.098095 13.587566 4.780372 14.762001 7.355328 12.197366 3.540370 16.140626 8.647679 11.067396 2.204676 17.334834 1.105639 18.697748 6.261828 6.263697 13.742085 13.741480 4.939598 4.937192 14.742579 14.743215 7.473076 7.475360 12.160737 12.159459 3.820464 3.819188 16.270447 16.269777 8.800017 8.798271 11.217938 11.219064 2.529730 2.530542 17.315253 17.317142 1.787359 0.000000 9.095152 5.318368 12.816868 4.284844 14.081175 6.721471 11.511039 2.844581 15.388986 7.840905 10.270222 2.198251 16.658506 1.106548 17.959458 5.495171 5.199524 12.846402 12.968938 4.474861 4.814970 14.183375 14.071581 7.084206 6.857837 11.484775 11.620955 2.618520 3.165804 15.516005 15.412391 7.796035 7.998713 10.422986 10.268648 3.108465 2.547906 16.646765 16.743771 1.785673 1.787346 0.000000 9.092162 12.813525 5.315826 14.077855 4.283308 11.507777 6.719029 15.385595 2.843351 10.267132 7.837685 16.655359 2.198126 17.956391 1.106559 12.965955 12.842647 5.195593 5.493421 14.067886 14.180531 4.815056 4.472521 11.618849 11.480334 6.854531 7.083411 15.409942 15.511439 3.165555 2.616116 10.264574 10.421011 7.996087 7.791602 16.738572 16.645816 2.548717 3.108355 18.102960 18.846519 18.017862 0.000000 9.781761 13.587564 6.098094 14.762000 4.780372 12.197365 7.355328 16.140625 3.540371 11.067395 8.647679 17.334832 2.204674 18.697747 1.105639 13.742088 13.741472 6.261832 6.263691 14.742582 14.743214 4.939599 4.937192 12.160737 12.159457 7.473072 7.475361 16.270436 16.269783 3.820448 3.819201 11.217941 11.219066 8.800023 8.798273 17.315237 17.317157 2.529730 2.530540 18.846501 19.538916 18.849322 1.787357 0.000000 9.095139 12.816857 5.318362 14.081161 4.284830 11.511024 6.721456 15.388974 2.844580 10.270214 7.840898 16.658492 2.198250 17.959443 1.106548 12.846393 12.968929 5.495190 5.199508 14.183366 14.071560 4.474829 4.814963 11.484751 11.620944 7.084192 6.857805 15.515985 15.412385 2.618497 3.165832 10.422994 10.268640 7.796032 7.998724 16.646738 16.743773 3.108464 2.547906 18.017830 18.849308 18.109270 1.785674 1.787346 0.000000 C14H30O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:14,15,12,13,8,9,4,5,2,3,6,7,10,11,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:45OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s1s6;s1s7;s8;s9;s12;s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 5.3781011 0.0779396 0.0773524 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= 11325 NPrTT= 55020 LenC2= 8157 LenP2D= 25330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.58D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 186 186 186 186 187 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -625.399628957896 -625.540374149736 -0.140745191840 -625.824305844157 -0.283931694421 -625.823227211136 0.001078633021 -625.829115904612 -0.005888693476 -625.829279946257 -0.000164041644 -625.829283069805 -0.000003123549 -625.829713716357 -0.000430646551 -625.829713842637 -0.000000126280 -625.829713860347 -0.000000017710 -625.829713880937 -0.000000020590 -625.829713881219 -0.000000000282 -625.829713881284 -0.000000000065 -625.829713881279 0.000000000005 -625.829713881 14 6.222930524206e+02 -3.288567955416e+03 1.122632237201e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283770. IVT= 153820 IEndB= 153820 NGot= 939524096 MDV= 693937187 LenX= 693937187 LenY= 693892646 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= 22155 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250143061. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 9.09D-15 1.00D-09 XBig12= 1.33D+02 2.80D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 9.09D-15 1.00D-09 XBig12= 7.88D+00 6.27D-01. 135 vectors produced by pass 2 Test12= 9.09D-15 1.00D-09 XBig12= 1.17D-02 1.53D-02. 132 vectors produced by pass 3 Test12= 9.09D-15 1.00D-09 XBig12= 2.01D-06 1.57D-04. 40 vectors produced by pass 4 Test12= 9.09D-15 1.00D-09 XBig12= 1.00D-10 9.62D-07. 2 vectors produced by pass 5 Test12= 9.09D-15 1.00D-09 XBig12= 7.53D-15 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 579 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.310 0.000 135.635 0.016 0.000 128.070 241.406 0.000 226.319 0.010 0.000 224.057 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1944.700S 2017-04-22T10:12:29.000+02:00 -18.74771 -9.93098 -9.93097 -9.88737 -9.88737 -9.88517 -9.88517 -9.88393 -9.88393 -9.88337 -9.88336 -9.88307 -9.88307 -9.87694 -9.87694 -0.91734 -0.72764 -0.72301 -0.70296 -0.69146 -0.66050 -0.64156 -0.60351 -0.58090 -0.54158 -0.53144 -0.51480 -0.50946 -0.50743 -0.50605 -0.43196 -0.42340 -0.42170 -0.41161 -0.39968 -0.38545 -0.37836 -0.37225 -0.36744 -0.36408 -0.35744 -0.34100 -0.33628 -0.32771 -0.32412 -0.32029 -0.31444 -0.29790 -0.29509 -0.29025 -0.28984 -0.27712 -0.27668 -0.27608 -0.27339 -0.27007 -0.26979 -0.26970 -0.25704 -0.25233 -0.19246 0.06168 0.08595 0.08717 0.09043 0.09128 0.09745 0.09769 0.11517 0.11820 0.12250 0.12822 0.14196 0.14344 0.14639 0.14677 0.15143 0.15523 0.16303 0.16335 0.16798 0.17149 0.17764 0.17960 0.18187 0.18197 0.19164 0.19211 0.19371 0.19681 0.19754 0.20181 0.20192 0.20258 0.21134 0.22104 0.22616 0.22785 0.23199 0.24593 0.24819 0.24857 0.25321 0.25815 0.26020 0.26772 0.28090 0.28175 0.28210 0.28315 0.30269 0.30917 0.31048 0.31048 0.31356 0.31515 0.31660 0.34439 0.34571 0.34597 0.34792 0.35801 0.36704 0.37070 0.37113 0.38775 0.40367 0.41138 0.41901 0.44481 0.44626 0.44982 0.46567 0.49001 0.49160 0.49960 0.50172 0.50611 0.50627 0.50765 0.52945 0.54355 0.55481 0.57628 0.59031 0.66113 0.71891 0.74944 0.84221 0.84589 0.86816 0.88263 0.89420 0.90234 0.92064 0.93573 0.95091 0.96253 0.97444 0.97547 0.98815 0.99208 1.00053 1.00688 1.01309 1.01341 1.01973 1.03256 1.07172 1.08515 1.08645 1.08650 1.10228 1.11513 1.12153 1.15102 1.15142 1.15862 1.15923 1.15973 1.18181 1.18324 1.18339 1.19917 1.20280 1.20463 1.22893 1.24385 1.24688 1.28604 1.35556 1.40672 1.50415 1.52067 1.78604 22.47893 22.49970 22.54574 22.56020 22.58994 22.60013 22.62651 22.63609 22.65494 22.66568 22.67565 22.68665 22.68966 22.69026 41.55726 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.269975 -0.371785 -0.371786 -0.367868 -0.367867 -0.396953 -0.396952 -0.351666 -0.351666 -0.258250 -0.258250 -0.355758 -0.355758 -0.696124 -0.696124 0.187246 0.187296 0.187246 0.187296 0.191178 0.191090 0.191179 0.191089 0.209337 0.209350 0.209337 0.209350 0.187147 0.187013 0.187146 0.187013 0.179217 0.179332 0.179219 0.179333 0.195329 0.195390 0.195329 0.195390 0.209522 0.215388 0.209555 0.209522 0.215388 0.209555 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O C C C C C C C C C C C C C C -0.269975 0.002757 0.002757 0.014401 0.014401 0.021734 0.021735 0.022494 0.022494 0.100300 0.100301 0.034961 0.034961 -0.061660 -0.061659 0.00000 4.80670986e-06 -5.24272719e-01 6.68999096e-06 2.17310049e+02 1.22344317e-05 1.35634977e+02 1.55520679e-02 -2.25925419e-05 1.28069750e+02 -0.0012 0.0014 0.0014 6.0658 6.4817 17.6186 26.2885 34.1357 38.1136 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8258 26.2885 38.1090 46.0337 63.8451 65.2393 71.2541 92.5579 103.5202 115.7758 122.4802 131.2916 140.2649 149.3194 153.8464 158.2815 183.0347 226.4256 226.4309 257.1286 280.2797 340.5671 394.1843 419.5473 458.8531 507.5233 511.8633 723.0557 723.1188 735.6407 735.9562 771.0013 774.1104 831.2530 837.1853 887.1663 888.7155 913.9166 914.0793 919.7263 990.2684 999.4480 1002.7948 1003.8847 1029.0690 1039.0610 1040.0731 1062.1830 1068.7363 1079.5054 1080.1917 1083.7995 1092.6683 1120.2457 1132.1289 1139.9315 1162.1420 1189.2157 1192.4162 1222.9903 1229.2925 1231.0085 1233.7523 1266.8658 1270.8295 1272.4683 1277.9435 1278.4823 1279.0546 1290.4926 1290.9253 1295.7264 1295.9308 1317.5012 1323.7111 1347.6441 1353.4263 1356.9255 1357.7344 1362.5448 1387.6965 1387.7034 1409.9490 1462.6775 1463.0769 1464.7717 1465.0626 1467.4496 1469.9959 1472.2348 1475.3311 1475.9381 1475.9399 1478.6974 1482.6682 1485.8822 1488.4572 1489.7273 1495.3693 2894.2973 2905.9187 2943.8564 2945.0030 2950.9914 2951.0624 2951.6964 2951.8684 2959.6526 2959.7470 2968.4349 2968.5016 2970.9318 2970.9641 2985.6644 2985.7146 2989.0729 2989.7297 2995.3450 2995.3880 3014.5415 3014.5686 3033.9539 3034.0009 3055.1099 3055.8771 3067.3830 3067.4217 3070.2441 3070.2645 3.8392 4.0946 2.7801 1.6814 3.6764 2.8239 1.8184 1.7285 2.4205 3.6408 2.0487 2.3193 1.7555 2.2367 4.3125 2.4332 3.3368 1.1266 1.1263 3.2484 4.1526 3.1757 3.2341 3.3270 2.9632 2.9661 3.7741 1.0635 1.0635 1.0874 1.0887 1.1234 1.1300 1.1776 1.1811 2.0520 1.8726 5.1387 1.1960 1.1880 5.1838 1.1249 1.1148 4.3560 3.1753 3.0697 4.5134 2.8774 4.1165 2.1979 2.1172 2.5076 2.1855 2.6541 3.1554 1.3486 1.5956 1.6424 1.5613 1.2738 1.3082 1.3527 1.3464 1.1639 1.1731 1.2840 1.3158 1.0937 1.0821 1.0882 1.0885 1.1073 1.1098 1.3095 1.3899 1.3945 1.5537 1.6522 1.6836 1.5796 1.2179 1.2179 1.4959 1.0742 1.0720 1.0721 1.0737 1.0751 1.0714 1.0765 1.0753 1.0426 1.0426 1.0786 1.0817 1.0848 1.0890 1.0952 1.0857 1.0546 1.0544 1.1046 1.1063 1.0590 1.0590 1.0589 1.0589 1.0592 1.0591 1.0584 1.0584 1.0369 1.0369 1.0971 1.0971 1.0591 1.0592 1.1003 1.1003 1.1033 1.1033 1.1045 1.1045 1.1044 1.1042 1.1007 1.1007 1.0993 1.0993 0.0007 0.0017 0.0024 0.0021 0.0088 0.0071 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