Gaussian 09 GINC-KIMIK2029 CBGUSER 000116625 EM64L-G09RevD.01 28-Aug-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:12,10,8,6,4,2,3,5,7,9,11,13,14,15,1/CRV:12.3,13.3,14.3,15.1/rA:41O1CCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s1s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11355.inp" -scrdir="/scratch/" chk=000116625.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 000116625 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 3 4 16 17 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 36 37 38 14 39 15 40 41 1.225 1.5304 1.5326 1.097 1.0972 1.5307 1.0966 1.0967 1.531 1.097 1.0969 1.5304 1.0969 1.0968 1.5325 1.0969 1.097 1.5317 1.0966 1.0966 1.5291 1.0971 1.0973 1.5319 1.0977 1.0977 1.5214 1.0961 1.096 1.5019 1.0971 1.0969 1.0947 1.0946 1.0946 1.3386 1.0874 1.4752 1.0833 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 16 2 2 2 5 5 18 2 2 2 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 36 36 37 11 11 14 13 13 15 1 1 14 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 14 14 14 15 15 15 4 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 36 37 38 37 38 38 14 39 39 15 40 40 14 41 41 113.4985 109.3781 109.0797 109.1526 108.7673 106.7423 111.2088 109.5565 109.4202 109.8669 109.5047 107.1953 113.3355 109.1282 109.0749 108.9459 109.3616 106.786 111.3071 109.6767 109.472 109.4527 109.674 107.166 113.3517 109.3513 108.9527 109.0751 109.1173 106.7831 111.2354 109.7209 109.6309 109.4247 109.5328 107.2077 113.5413 109.1399 108.7812 109.3817 109.0627 106.7069 113.0599 109.2443 109.1326 109.268 109.2833 106.6507 111.349 109.8095 109.7574 109.1118 109.4568 107.2636 112.9895 109.2119 109.1488 110.5066 108.1502 106.6222 110.9846 111.0277 110.2314 108.3286 108.0855 108.0774 123.3202 116.4278 120.2467 119.1416 122.6431 118.2148 121.9221 121.745 116.333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 16 16 16 17 17 17 3 3 3 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 34 34 35 35 11 11 39 39 13 13 40 40 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 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 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 14 14 14 14 15 15 15 15 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 36 37 38 36 37 38 36 37 38 14 39 14 39 14 39 15 40 15 40 1 41 1 41 -176.9201 61.4325 -55.8186 60.9282 -60.7192 -177.9703 -55.4808 -177.1281 65.6208 176.8099 55.2165 -61.1024 -60.9133 177.4932 61.1744 55.196 -66.3975 177.2837 178.4228 57.1508 -60.1649 -60.1109 178.6171 61.3014 57.3708 -63.9012 178.7831 179.9571 -58.1113 58.2598 -58.3474 63.5842 179.9554 58.0293 179.9608 -63.668 178.6365 57.417 -60.0685 -59.9608 178.8197 61.3342 57.3421 -63.8774 178.6371 -176.9462 60.7523 -55.3155 60.9682 -61.3332 -177.401 -55.3411 -177.6426 66.2896 178.8169 56.9135 -59.3404 -59.7904 178.3062 62.0523 57.4646 -64.4387 179.3073 176.9127 55.9526 -61.7282 -60.9199 178.1201 60.4393 55.439 -65.521 176.7982 179.0555 55.6321 -60.5786 -59.0544 177.5222 61.3115 57.2974 -66.126 177.6634 60.1055 -60.4438 179.822 -178.5268 60.9239 -58.8103 -61.4287 178.022 58.2878 -123.5126 57.3269 -0.8076 -179.9681 115.5527 -63.6078 -179.8589 0.4068 -0.7291 179.5365 -179.9289 0.0813 -0.1828 179.8275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 49848 LenC2= 7649 LenP2D= 24072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.12D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00303 0.00338 0.00344 0.00352 0.00358 0.00361 0.00371 0.00376 0.00478 0.00699 0.01095 0.01638 0.02039 0.02885 0.03400 0.03437 0.03443 0.03450 0.03456 0.03466 0.03474 0.03535 0.03539 0.04098 0.04714 0.04791 0.04799 0.04803 0.04810 0.04810 0.04812 0.04847 0.04866 0.05489 0.05531 0.05607 0.07194 0.08251 0.08412 0.08430 0.08439 0.08451 0.08455 0.08457 0.08460 0.08479 0.09268 0.12176 0.12264 0.12271 0.12278 0.12286 0.12291 0.12295 0.12296 0.12337 0.12872 0.15411 0.15981 0.16000 0.16004 0.16019 0.16103 0.20868 0.21496 0.21894 0.21904 0.21908 0.21909 0.21912 0.21928 0.21945 0.21971 0.22060 0.22877 0.24511 0.28504 0.29188 0.29217 0.29301 0.29335 0.29365 0.29394 0.29539 0.30044 0.31232 0.32272 0.33444 0.33749 0.33940 0.33951 0.33982 0.33995 0.34006 0.34007 0.34015 0.34017 0.34028 0.34032 0.34038 0.34040 0.34049 0.34054 0.34061 0.34107 0.34124 0.34148 0.34234 0.34280 0.34305 0.34347 0.34966 0.35538 0.35804 0.59096 0.86072 RFO step: Lambda=-1.70197058D-08. 1 2 3 0.00385056 0.00000596 0.00000000 0.00000387 0.00000001 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.38578 2.92012 2.92007 2.09818 2.09810 2.92035 2.09800 2.09811 2.92044 2.09824 2.09816 2.91988 2.09785 2.09767 2.92011 2.09826 2.09839 2.91967 2.09733 2.09806 2.92129 2.09837 2.09829 2.93899 2.09662 2.09370 2.91767 2.09645 2.09627 2.84519 2.09089 2.10051 2.09116 2.09104 2.08938 2.58420 2.08648 2.78356 2.07421 2.12032 1.97826 1.90675 1.90763 1.90596 1.90738 1.85372 1.97737 1.90649 1.90713 1.90631 1.90838 1.85411 1.97817 1.90804 1.90639 1.90699 1.90648 1.85364 1.97586 1.90745 1.90607 1.90828 1.90782 1.85441 1.97921 1.90722 1.90651 1.90712 1.90609 1.85348 1.97364 1.90731 1.90834 1.90723 1.90835 1.85521 1.97816 1.90893 1.90789 1.90581 1.90546 1.85344 1.96183 1.91077 1.91406 1.90861 1.90617 1.85957 1.97264 1.90446 1.90509 1.91175 1.91217 1.85394 1.96792 1.91764 1.88284 1.92509 1.90175 1.86519 1.93727 1.93678 1.94717 1.87739 1.88115 1.88126 2.19805 2.02450 2.06058 2.11365 2.12479 2.04475 2.17576 2.10761 1.99981 3.12346 0.99419 -1.02733 0.99384 -1.13543 3.12624 -1.02764 3.12628 1.10476 3.13900 1.00718 -1.01423 -1.01413 3.13724 1.11583 1.00677 -1.12505 3.13673 3.13714 1.00566 -1.01617 -1.01668 3.13503 1.11320 1.00543 -1.12604 3.13531 3.12810 -1.02298 0.99785 -1.02267 1.10943 3.13025 0.99820 3.13030 -1.13206 3.12356 0.99504 -1.02894 -1.02862 3.12605 1.10207 0.99465 -1.13386 3.12534 3.13995 1.00901 -1.01350 1.00779 -1.12315 3.13753 -1.01274 3.13950 1.11699 3.13909 1.01431 -1.02012 -1.01553 -3.14031 1.10844 1.00841 -1.11637 3.13238 3.13500 1.00344 -1.01562 -1.01550 3.13612 1.11706 1.00391 -1.12765 3.13648 -3.10649 1.02159 -1.00568 -0.98048 -3.13559 1.12033 1.04823 -1.10687 -3.13415 1.04366 -1.04302 -3.14117 -3.11206 1.08445 -1.01370 -1.08494 3.11158 1.01342 -2.15361 0.97664 -0.00264 3.12761 2.03966 -1.11328 3.13471 -0.00749 0.00468 -3.13752 3.13754 -0.00478 -0.00347 3.13739 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00008 -0.00007 -0.00009 -0.00013 -0.00011 -0.00014 -0.00001 -0.00002 0.00003 -0.00005 -0.00006 -0.00001 -0.00002 -0.00003 0.00002 -0.00009 -0.00012 -0.00011 -0.00011 -0.00014 -0.00012 -0.00007 -0.00010 -0.00008 -0.00004 0.00005 -0.00004 -0.00005 0.00004 -0.00004 -0.00001 0.00008 0.00000 0.00005 0.00008 0.00005 0.00008 0.00011 0.00008 0.00006 0.00009 0.00006 0.00092 0.00065 0.00088 0.00061 0.00090 0.00063 -0.00023 -0.00018 0.00004 0.00009 0.00000 -0.00004 -0.00005 -0.00009 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00008 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00003 0.00001 0.00001 0.00010 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00007 0.00002 -0.00001 0.00016 -0.00009 0.00001 -0.00014 0.00007 -0.00001 -0.00023 0.00001 0.00015 -0.00007 0.00008 0.00008 -0.00020 0.00015 -0.00005 0.00009 -0.00001 0.00002 0.00007 0.00003 -0.00016 0.00004 -0.00004 0.00006 0.00009 0.00000 -0.00009 0.00005 -0.00005 -0.00001 -0.00011 0.00000 0.00005 0.00003 -0.00001 0.00005 -0.00008 0.00010 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00004 -0.00002 -0.00009 -0.00002 0.00001 0.00005 0.00008 0.00004 0.00000 -0.00001 0.00002 -0.00002 -0.00003 -0.00011 0.00002 0.00009 0.00011 0.00000 -0.00011 -0.00004 0.00003 0.00002 -0.00302 -0.00278 -0.00297 -0.00288 -0.00264 -0.00283 -0.00282 -0.00258 -0.00277 -0.00129 -0.00138 -0.00147 -0.00140 -0.00150 -0.00158 -0.00146 -0.00155 -0.00163 -0.00071 -0.00084 -0.00083 -0.00092 -0.00104 -0.00103 -0.00081 -0.00093 -0.00093 -0.00243 -0.00231 -0.00237 -0.00231 -0.00218 -0.00224 -0.00223 -0.00211 -0.00217 -0.00045 -0.00041 -0.00050 -0.00033 -0.00029 -0.00038 -0.00026 -0.00022 -0.00031 -0.00006 -0.00009 -0.00015 -0.00016 -0.00019 -0.00025 -0.00015 -0.00018 -0.00024 0.00130 0.00126 0.00124 0.00124 0.00120 0.00119 0.00132 0.00128 0.00126 -0.00034 -0.00034 -0.00038 -0.00026 -0.00026 -0.00030 -0.00024 -0.00024 -0.00028 0.00118 0.00126 0.00122 0.00120 0.00128 0.00124 0.00119 0.00127 0.00123 0.00089 0.00084 0.00088 0.00087 0.00082 0.00087 0.00091 0.00086 0.00090 0.00190 0.00173 0.00177 0.00160 0.00190 0.00173 -0.00017 -0.00015 0.00001 0.00003 0.00002 0.00009 0.00001 0.00007 2.38577 2.92014 2.92008 2.09821 2.09810 2.92043 2.09801 2.09808 2.92043 2.09824 2.09817 2.91989 2.09786 2.09766 2.92009 2.09826 2.09842 2.91969 2.09735 2.09804 2.92132 2.09839 2.09830 2.93909 2.09662 2.09370 2.91766 2.09644 2.09627 2.84521 2.09088 2.10052 2.09116 2.09106 2.08940 2.58419 2.08646 2.78363 2.07423 2.12031 1.97843 1.90665 1.90764 1.90582 1.90745 1.85371 1.97714 1.90650 1.90729 1.90624 1.90846 1.85419 1.97797 1.90819 1.90635 1.90708 1.90647 1.85366 1.97593 1.90749 1.90591 1.90832 1.90778 1.85447 1.97930 1.90722 1.90642 1.90717 1.90604 1.85347 1.97353 1.90731 1.90839 1.90726 1.90834 1.85527 1.97808 1.90903 1.90786 1.90582 1.90545 1.85345 1.96182 1.91078 1.91408 1.90864 1.90612 1.85957 1.97263 1.90444 1.90509 1.91176 1.91214 1.85398 1.96790 1.91755 1.88282 1.92510 1.90180 1.86527 1.93730 1.93677 1.94716 1.87741 1.88113 1.88123 2.19794 2.02452 2.06068 2.11376 2.12479 2.04464 2.17571 2.10764 1.99983 3.12043 0.99141 -1.03030 0.99096 -1.13806 3.12341 -1.03046 3.12370 1.10199 3.13771 1.00579 -1.01570 -1.01554 3.13574 1.11424 1.00531 -1.12660 3.13509 3.13642 1.00482 -1.01700 -1.01760 3.13399 1.11216 1.00462 -1.12698 3.13438 3.12567 -1.02528 0.99548 -1.02498 1.10724 3.12801 0.99596 3.12819 -1.13423 3.12311 0.99463 -1.02944 -1.02894 3.12577 1.10170 0.99439 -1.13409 3.12503 3.13989 1.00892 -1.01365 1.00764 -1.12334 3.13728 -1.01289 3.13932 1.11675 3.14039 1.01557 -1.01888 -1.01429 -3.13911 1.10963 1.00972 -1.11509 3.13364 3.13466 1.00310 -1.01600 -1.01576 3.13587 1.11676 1.00368 -1.12789 3.13620 -3.10530 1.02285 -1.00446 -0.97928 -3.13431 1.12157 1.04943 -1.10560 -3.13292 1.04454 -1.04218 -3.14029 -3.11119 1.08528 -1.01283 -1.08403 3.11244 1.01433 -2.15171 0.97836 -0.00086 3.12920 2.04156 -1.11155 3.13454 -0.00764 0.00469 -3.13749 3.13757 -0.00470 -0.00346 3.13746 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.014494 0.003851 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.603631e-07 Optimization completed on the basis of negligible forces. -- 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 3 4 16 17 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 36 37 38 14 39 15 40 41 1.2625 1.5453 1.5452 1.1103 1.1103 1.5454 1.1102 1.1103 1.5454 1.1103 1.1103 1.5451 1.1101 1.11 1.5453 1.1104 1.1104 1.545 1.1099 1.1102 1.5459 1.1104 1.1104 1.5552 1.1095 1.1079 1.544 1.1094 1.1093 1.5056 1.1065 1.1115 1.1066 1.1065 1.1057 1.3675 1.1041 1.473 1.0976 1.122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 16 2 2 2 5 5 18 2 2 2 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 36 36 37 11 11 14 13 13 15 1 1 14 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 14 14 14 15 15 15 4 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 36 37 38 37 38 38 14 39 39 15 40 40 14 41 41 113.3462 109.2486 109.2992 109.2036 109.2849 106.2104 113.2949 109.2338 109.2707 109.2233 109.3421 106.2327 113.3406 109.3229 109.2282 109.2624 109.2333 106.2055 113.2086 109.2891 109.21 109.3366 109.3099 106.2499 113.4004 109.2759 109.2347 109.2699 109.2112 106.1964 113.0812 109.281 109.34 109.2763 109.3404 106.2958 113.3399 109.3739 109.314 109.195 109.1751 106.194 112.4046 109.4793 109.6675 109.3555 109.2153 106.5456 113.0238 109.1173 109.1538 109.5351 109.5594 106.223 112.7535 109.8729 107.8787 110.2995 108.9623 106.8675 110.9972 110.9692 111.5646 107.5664 107.7822 107.788 125.9388 115.9954 118.0627 121.1032 121.7414 117.1553 124.6618 120.7574 114.5808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 16 16 16 17 17 17 3 3 3 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 34 34 35 35 11 11 39 39 13 13 40 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 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 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 14 14 14 14 15 15 15 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 36 37 38 36 37 38 36 37 38 14 39 14 39 14 39 15 40 15 40 1 41 1 178.961 56.9631 -58.8617 56.9428 -65.0551 179.1201 -58.8794 179.1227 63.298 179.8512 57.707 -58.1111 -58.1054 179.7503 63.9322 57.6837 -64.4605 179.7213 179.7446 57.62 -58.2223 -58.2516 179.6238 63.7814 57.607 -64.5176 179.6401 179.2272 -58.6123 57.1724 -58.5949 63.5655 179.3503 57.1924 179.3528 -64.8624 178.9666 57.0117 -58.9538 -58.9353 179.1097 63.1442 56.9894 -64.9655 179.069 179.9061 57.8119 -58.069 57.7423 -64.3519 179.7672 -58.026 179.8799 63.9989 179.8567 58.1159 -58.4485 -58.1857 -179.9265 63.509 57.7774 -63.9635 179.4721 179.6223 57.4929 -58.1909 -58.1839 179.6866 64.0029 57.5199 -64.6095 179.7068 -177.9886 58.5328 -57.6213 -56.1773 -179.6559 64.1899 60.0594 -63.4192 -179.5733 59.7972 -59.7604 -179.9758 -178.3078 62.1346 -58.0807 -62.1623 178.2801 58.0648 -123.3926 55.9571 -0.151 179.1988 116.8639 -63.7864 179.6057 -0.4291 0.268 -179.7668 179.7678 -0.2739 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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:12,10,8,6,4,2,3,5,7,9,11,13,14,15,1/CRV:12.3,13.3,14.3,15.1/rA:41O1CCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s1s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.783604 0.000000 9.639197 1.530373 0.000000 12.146345 1.532586 2.561488 0.000000 8.304402 2.525839 1.530668 3.909125 0.000000 13.326245 2.559585 3.929836 1.530957 5.082817 0.000000 7.216640 3.886749 2.527323 5.087234 1.530375 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0.85721 0.89456 0.91888 0.03534 0.15852 0.20105 1.17426 0.81426 0.72624 0.58880 0.86380 0.89610 0.91496 0.04656 0.15681 0.19026 1.17423 0.81417 0.72689 0.64116 0.87020 0.89722 0.92822 0.06642 0.15332 0.19960 1.17422 0.81433 0.72687 0.66882 0.89122 0.91328 0.91754 0.16404 0.20958 0.22096 1.17450 0.81396 0.76718 0.47565 0.89767 0.73593 0.93485 0.04768 0.19561 0.08709 1.17442 0.81404 0.76326 0.49044 0.89396 0.79451 0.93634 0.06010 0.20067 0.14950 1.17461 0.81399 0.80246 0.44028 0.85485 0.72281 0.93266 0.09336 0.15912 0.13049 0.51954 0.27808 0.51944 0.28386 0.51944 0.27488 0.51942 0.27936 0.51936 0.28458 0.51943 0.28147 0.51929 0.27786 0.51920 0.27496 0.51934 0.28445 0.51915 0.28704 0.51925 0.27360 0.51906 0.27978 0.51910 0.28671 0.51889 0.29172 0.51899 0.27800 0.51778 0.26255 0.51947 0.28022 0.51953 0.27921 0.51711 0.26380 0.51374 0.26859 0.51566 0.27251 0.51565 0.27247 0.51619 0.26605 0.51987 0.24137 0.51630 0.20778 0.51984 0.31420 -4.2813 -1.1884 1.5843 4.7172 -151.5958 -96.7600 -92.4703 -9.4891 11.9387 0.7127 -37.9871 16.8487 21.1384 -9.4891 11.9387 0.7127 -458.8558 2.2837 -0.9020 18.9935 -70.7289 103.6781 35.0014 0.1452 0.9969 16.9655 -22380.3930 -337.8668 -226.1101 -705.7374 744.9681 24.2122 -18.8551 -15.9725 -3.6725 -2909.9185 -2748.0930 -98.3341 85.8820 -2.4285 4.4068 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:12,10,8,6,4,2,3,5,7,9,11,13,14,15,1/CRV:12.3,13.3,14.3,15.1/rA:41O1CCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s1s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.028016 0.000000 9.856999 1.545262 0.000000 12.382056 1.545237 2.582265 0.000000 8.488521 2.581629 1.545385 3.964892 0.000000 13.581378 2.582322 3.965464 1.545431 5.163904 0.000000 7.369411 3.963517 2.580241 5.162470 1.545135 6.509402 0.000000 14.925682 3.965892 5.165468 2.583226 6.511303 1.545258 7.745614 0.000000 5.983575 5.159641 3.961209 6.506590 2.578048 7.741833 1.545024 9.073483 0.000000 16.142408 5.164998 6.512181 3.966570 7.746507 2.582704 9.076500 1.545878 10.324326 0.000000 4.979740 6.505872 5.156515 7.738651 3.962652 9.071572 2.576353 10.321690 1.555247 11.645115 0.000000 17.474381 6.507027 7.742368 5.160150 9.072662 3.961400 10.322460 2.576931 11.641588 1.543966 12.898434 0.000000 3.643674 7.707979 6.466858 9.034728 5.126435 10.290228 3.919902 11.609709 2.548913 12.872788 1.505609 14.181601 0.000000 2.424650 8.772104 7.524712 10.081472 6.209897 11.342014 4.992637 12.648222 3.673874 13.915715 2.560030 15.214000 1.367498 0.000000 1.262500 9.970281 8.802555 11.341500 7.409093 12.539015 6.298431 13.896157 4.869990 15.111599 3.901829 16.453509 2.474046 1.472999 0.000000 10.903497 1.110310 2.179876 2.179269 2.802324 2.811561 4.247657 4.249409 5.266018 5.280483 6.679489 6.680714 7.784926 8.752722 9.903885 0.000000 11.175219 1.110266 2.180499 2.180291 2.818261 2.809525 4.255862 4.256584 5.289490 5.283964 6.695389 6.691390 7.798554 8.949341 10.060709 1.775881 0.000000 9.885212 2.179613 1.110214 2.803095 2.179584 4.248673 2.810425 5.272867 4.244924 6.683780 5.270277 7.808874 6.644031 7.565626 8.914557 2.540794 3.095555 0.000000 10.165075 2.180133 1.110271 2.818550 2.181166 4.257599 2.807267 5.294483 4.254354 6.699399 5.274184 7.834133 6.641244 7.774315 9.068824 3.095518 2.530147 1.776068 0.000000 12.634923 2.180841 2.810337 1.110342 4.258252 2.180227 5.283121 2.817535 6.695263 4.257845 7.822410 5.285024 9.166971 10.274653 11.556362 3.095665 2.538623 3.120160 2.590172 0.000000 12.395839 2.179579 2.811986 1.110297 4.247958 2.179815 5.278374 2.806095 6.677455 4.251065 7.810570 5.270469 9.156359 10.104955 11.420604 2.532394 3.095464 2.575185 3.148361 1.775875 0.000000 8.666400 2.808202 2.180379 4.256596 1.110136 5.283252 2.180774 6.697193 2.814858 7.829817 4.258684 9.211096 5.251106 6.446668 7.518057 3.117528 2.588272 3.095376 2.539388 4.460620 4.786218 0.000000 8.334909 2.811634 2.179283 4.247584 1.110041 5.279515 2.180359 6.682004 2.799131 7.819747 4.249749 9.191800 5.252355 6.190896 7.329949 2.574687 3.148952 2.531344 3.095704 4.787340 4.429813 1.776022 0.000000 13.707991 2.816745 4.256363 2.180409 5.291713 1.110353 6.695191 2.180180 7.834360 2.810072 9.212543 4.251642 10.363451 11.485409 12.617504 3.144998 2.587233 4.786167 4.446213 2.531720 3.095630 5.175440 5.474885 0.000000 13.474928 2.804859 4.249779 2.179925 5.271629 1.110419 6.681840 2.179467 7.807131 2.811392 9.192112 4.248209 10.342051 11.321913 12.480152 2.576466 3.122133 4.445323 4.788272 3.095618 2.539512 5.445055 5.151090 1.775875 0.000000 7.418811 4.247461 2.801437 5.269299 2.179852 6.680903 1.109862 7.810798 2.179693 9.195155 2.801382 10.365726 4.213638 5.064033 6.464929 4.445159 4.786116 2.573906 3.117059 5.443291 5.149060 3.095806 2.541358 7.039146 6.806452 0.000000 7.769350 4.256045 2.817737 5.293092 2.180901 6.697318 1.110246 7.840553 2.180808 9.218261 2.799287 10.399696 4.192094 5.355125 6.656525 4.786538 4.444408 3.148953 2.588037 5.178177 5.477378 2.530516 3.096353 6.819940 7.042111 1.776500 0.000000 15.142811 4.259459 5.287707 2.813140 6.700404 2.181572 7.832137 1.110412 9.216518 2.179795 10.390721 2.805721 11.719910 12.809080 14.079224 4.789317 4.459270 5.449732 5.181211 2.591058 3.126297 6.837137 7.043502 2.538520 3.096375 7.932862 7.769169 0.000000 14.932654 4.251762 5.283638 2.814188 6.685024 2.180762 7.821877 1.110367 9.193995 2.179503 10.373728 2.800173 11.701704 12.663461 13.956714 4.436101 4.788835 5.154955 5.479380 3.146732 2.579785 7.043338 6.794829 3.096267 2.534357 7.728787 7.966459 1.775853 0.000000 6.214329 5.284662 4.257686 6.698472 2.810353 7.831486 2.182038 9.218644 1.109483 10.397264 2.189410 11.761031 2.771635 4.042750 5.014598 5.445142 5.179034 4.787385 4.460160 6.838017 7.041593 2.590791 3.121693 7.766120 7.932656 3.096447 2.537762 9.328847 9.468126 0.000000 5.764870 5.283744 4.251313 6.684797 2.815290 7.823477 2.183317 9.198746 1.107938 10.382815 2.186444 11.736544 2.798819 3.642393 4.752357 5.154458 5.481712 4.433526 4.789727 7.045249 6.793688 3.151904 2.579800 7.965809 7.730776 2.535548 3.097698 9.470468 9.273895 1.777245 0.000000 16.047473 5.273890 6.684058 4.249638 7.812878 2.805501 9.195681 2.178030 10.367568 1.109392 11.733898 2.181764 12.908468 13.893949 15.057016 5.153383 5.449319 6.806796 7.043562 4.787289 4.443924 7.933030 7.727905 3.125307 2.576959 9.282500 9.466425 3.093430 2.535070 10.467082 10.307463 0.000000 16.249392 5.285947 6.692132 4.252867 7.832006 2.811500 9.209654 2.178434 10.393555 1.109298 11.754358 2.182007 12.930984 14.032638 15.176957 5.466712 5.169297 7.036379 6.818443 4.444756 4.784107 7.757388 7.953738 2.582116 3.137348 9.457505 9.305845 2.531748 3.093460 10.347939 10.490941 1.774519 0.000000 5.047302 6.690839 5.279524 7.818844 4.258719 9.203528 2.814775 10.379039 2.193842 11.745894 1.106450 12.941320 2.155684 2.692979 4.160177 6.814944 7.051588 5.157826 5.453796 7.939763 7.732864 4.798635 4.453813 9.472961 9.291201 2.584018 3.132232 10.475059 10.312474 3.105270 2.544551 11.810128 11.957157 0.000000 5.586588 6.654381 5.246960 7.792471 4.220256 9.172584 2.778147 10.358501 2.171582 11.720693 1.111544 12.925309 2.142433 3.241694 4.487504 7.002547 6.781884 5.429206 5.127537 7.717562 7.914552 4.415756 4.757581 9.267854 9.423494 3.105395 2.539646 10.308458 10.450033 2.525312 3.088661 11.912664 11.793794 1.781426 0.000000 17.701767 6.729905 7.866826 5.320584 9.250470 4.286665 10.430241 2.844321 11.795175 2.198362 12.996631 1.106593 14.314131 15.390207 16.649986 7.073667 6.860056 7.972185 7.801482 5.211353 5.489482 9.353172 9.497345 4.479073 4.815140 10.501169 10.389407 2.620322 3.161429 11.888400 11.991343 3.108473 2.548740 13.061754 12.928670 0.000000 17.514760 6.719731 7.859329 5.317440 9.233525 4.282085 10.417225 2.843580 11.771483 2.197962 12.977401 1.106531 14.293011 15.262418 16.539364 6.832196 7.074074 7.768505 7.999671 5.507738 5.193351 9.499562 9.307158 4.814065 4.467348 10.342296 10.533812 3.169185 2.613571 11.992200 11.829466 2.547792 3.108310 12.925880 13.037289 1.785520 0.000000 18.331319 7.361785 8.672632 6.100118 9.942393 4.781294 11.247521 3.540511 12.519624 2.204808 13.821093 1.105651 15.067087 16.102839 17.309279 7.460067 7.468418 8.780589 8.802142 6.273352 6.261507 10.026062 10.010103 4.939537 4.937270 11.325209 11.354851 3.821736 3.817430 12.597016 12.576217 2.530239 2.530468 13.892462 13.873168 1.787269 1.787285 0.000000 3.924947 7.872659 6.736567 9.257135 5.327262 10.438172 4.295663 11.806086 2.856896 13.011500 2.223324 14.361873 1.104119 2.123615 2.663347 7.977809 7.807087 7.081019 6.867381 9.361520 9.504691 5.218850 5.496157 10.394181 10.510224 4.825115 4.484003 11.896310 11.998198 2.628124 3.172023 13.062952 12.975984 3.123191 2.587329 14.477516 14.555311 15.211975 0.000000 2.692696 8.906799 7.609094 10.135195 6.410399 11.438449 5.134265 12.682630 4.018027 13.986982 2.843007 15.234990 2.157349 1.097627 2.202350 8.856641 9.214351 7.488760 7.892958 10.353501 10.038146 6.820879 6.345158 11.685098 11.395814 4.964216 5.544379 12.862916 12.601788 4.628782 3.908422 13.947403 14.189079 2.520661 3.562013 15.427959 15.203981 16.148492 3.116513 0.000000 2.074059 10.000052 8.905308 11.419404 7.455125 12.560587 6.447547 13.959025 4.952167 15.128570 4.155662 16.506553 2.650444 2.191728 1.122027 9.964282 9.966078 9.153095 9.133857 11.607253 11.605715 7.396953 7.420461 12.540112 12.524682 6.796020 6.747396 14.121303 14.107768 4.844009 4.907709 15.092431 15.111855 4.672789 4.634070 16.684958 16.666545 17.333234 2.352532 3.153557 0.000000 4.1837159 0.0789092 0.0784574 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= 183 183 183 183 184 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 10153 NPrTT= 49848 LenC2= 7579 LenP2D= 23816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.18D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 182 183 183 183 183 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -622.975022379753 -623.134057750293 -0.159035370540 -623.300209845302 -0.166152095009 -620.375917636245 2.924292209057 -623.105315490376 -2.729397854130 -623.404021506035 -0.298706015659 -623.414607695316 -0.010586189281 -623.415250005886 -0.000642310570 -623.415276605967 -0.000026600081 -623.415280998968 -0.000004393001 -623.415224676919 0.000056322049 -623.415224769110 -0.000000092192 -623.415224771984 -0.000000002874 -623.415224786628 -0.000000014644 -623.415224794915 -0.000000008287 -623.415224794941 -0.000000000026 -623.415224794946 -0.000000000006 -623.415224795 17 6.208642072231e+02 -3.195548968311e+03 1.077434555723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 939524096 MDV= 729183873 LenX= 729183873 LenY= 729142628 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68438332e+00 -4.67561623e-01 6.23304502e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 0.047617443 0.014127505 -0.027398568 -0.004485207 -0.004350894 -0.001721400 -0.002590241 0.008060756 0.004680826 0.000672255 0.002279804 0.001886295 0.000002207 -0.009336994 -0.005879512 -0.000525974 -0.002045633 -0.001864823 0.004314916 0.007069903 0.004132903 0.004776805 0.004178558 0.001307832 -0.000776275 -0.000878579 0.000382899 0.002175836 -0.003591592 -0.001725783 0.003859530 0.001513985 0.000935493 -0.005717132 0.002276237 0.001520708 -0.024916365 -0.012325019 0.000900096 0.019457506 0.010472797 0.004956805 -0.034819032 -0.014125588 0.005416951 0.000840772 0.007690041 -0.002749250 0.000433270 0.002042971 0.007999522 0.000640993 -0.001881686 -0.007755127 -0.000630123 -0.007668117 0.002564278 -0.000216524 -0.008126817 0.002494828 -0.000736426 -0.001947521 -0.008164635 -0.000602039 0.001728859 0.007502476 0.000903029 0.007356376 -0.002595304 0.000678816 0.001957017 0.008192929 0.000186599 0.008103189 -0.002479832 -0.000081825 -0.002036969 -0.007648858 -0.001000465 -0.007607701 0.002773863 -0.001133651 -0.007725231 0.002750469 -0.000639966 -0.002041695 -0.008026562 -0.000636370 0.002153438 0.007419060 0.000933292 0.006080404 -0.002646195 0.002028431 0.007742478 -0.002041973 0.000724587 0.002300588 0.007860874 0.001889997 -0.001337531 -0.005945423 -0.002756156 -0.008102670 0.004517265 -0.001626775 -0.006948720 0.002116358 -0.000613591 -0.001489713 -0.007162680 -0.007748212 0.002304350 0.000742685 0.001326517 0.003621842 0.009199361 0.001133652 -0.001480224 -0.008436224 -0.002344105 0.001987796 0.011987371 0.047617443 0.008187720 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -623.424516921060 -623.424532469746 -0.000015548686 -623.424532478187 -0.000000008441 -623.424532488206 -0.000000010019 -623.424532501931 -0.000000013725 -623.424532503736 -0.000000001805 -623.424532503835 -0.000000000099 -623.424532503853 -0.000000000018 -623.424532504 8 6.199473228547e+02 -3.170780986729e+03 1.065573191435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 939524096 MDV= 729183873 LenX= 729183873 LenY= 729142628 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= 20503 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 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 -18.755691 -9.980475 -9.938379 -9.917527 -9.916013 -9.906532 -9.898423 -9.893560 -9.890466 -9.888220 -9.887057 -9.886757 -9.885611 -9.884814 -9.878639 -0.943709 -0.755755 -0.733455 -0.720624 -0.701791 -0.677406 -0.647748 -0.613523 -0.577287 -0.544909 -0.529160 -0.520710 -0.514083 -0.511103 -0.508158 -0.443795 -0.430043 -0.419320 -0.407038 -0.403170 -0.385277 -0.380189 -0.376369 -0.364498 -0.359562 -0.354982 -0.345726 -0.344132 -0.336708 -0.333085 -0.325953 -0.313239 -0.307772 -0.298632 -0.294170 -0.292145 -0.285003 -0.281977 -0.277282 -0.275082 -0.271453 -0.257840 -0.243815 -0.199454 -0.098211 0.005830 0.073813 0.079857 0.082193 0.088421 0.092601 0.095943 0.106125 0.109304 0.119102 0.130813 0.131527 0.136762 0.137944 0.146572 0.148349 0.151526 0.154228 0.162564 0.164955 0.169184 0.177092 0.179084 0.180628 0.184603 0.188854 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22.667326 22.679456 22.688007 22.691410 22.698627 41.529510 29.117650 15.956867 15.956193 15.954509 15.957060 15.958274 15.958053 15.958081 15.958108 15.958115 15.958934 15.958139 15.958178 15.958238 15.957724 2.671458 1.436008 1.349141 1.368208 1.392522 1.413990 1.439147 1.473367 1.522547 1.589610 1.309538 1.325196 1.152722 1.239844 1.242045 0.956747 0.903482 0.929324 1.333696 0.969282 0.994948 1.055299 1.176816 1.125781 1.074993 1.894379 1.406635 1.252038 1.362267 1.285811 1.100648 1.186282 1.091235 1.297251 1.320373 1.098923 1.184466 1.052796 1.169334 1.036899 1.009700 1.522664 1.473198 2.258929 1.808798 1.588844 0.953379 1.050351 0.953290 0.955309 0.943647 1.166800 1.062248 1.069921 1.088184 1.230152 1.179883 1.104826 1.093304 1.138146 1.151227 1.013409 1.247465 1.109893 1.287120 1.198427 1.242153 0.840136 1.137593 1.099061 1.275382 1.260250 1.188681 1.129163 1.260755 1.157929 1.397839 1.458870 1.478965 1.324445 1.388400 1.668168 1.629712 1.419525 1.347635 1.251891 1.427538 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3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O 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 -0.186066 -0.395135 -0.403749 -0.395502 -0.397465 -0.385539 -0.392458 -0.357941 -0.384658 -0.372045 -0.471424 -0.700870 -0.130147 -0.277229 -0.124631 0.202379 0.196705 0.205682 0.201216 0.196066 0.199095 0.202851 0.205836 0.196205 0.193815 0.207146 0.201168 0.194194 0.189384 0.203005 0.219670 0.200313 0.201261 0.219088 0.217670 0.211826 0.211877 0.217760 0.238760 0.275925 0.165961 0.00000 -9.90653 -9.89842 -9.89356 -9.89047 -9.88822 -9.88706 -9.88676 -9.88561 -9.88481 -9.87864 -0.94371 -0.75576 -0.73345 -0.72062 -0.70179 -0.67741 -0.64775 -0.61352 -0.57729 -0.54491 -0.52916 -0.52071 -0.51408 -0.51110 -0.50816 -0.44380 -0.43004 -0.41932 -0.40704 -0.40317 -0.38528 -0.38019 -0.37637 -0.36450 -0.35956 -0.35498 -0.34573 -0.34413 -0.33671 -0.33309 -0.32595 -0.31324 -0.30777 -0.29863 -0.29417 -0.29214 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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 -18.75569 -9.98048 -9.93838 -9.91753 -9.91601 -9.90653 -9.89842 -9.89356 -9.89047 -9.88822 -9.88706 -9.88676 -9.88561 -9.88481 -9.87864 -0.94371 -0.75576 -0.73345 -0.72062 -0.70179 -0.67741 -0.64775 -0.61352 -0.57729 -0.54491 -0.52916 -0.52071 -0.51408 -0.51110 -0.50816 -0.44380 -0.43004 -0.41932 -0.40704 -0.40317 -0.38528 -0.38019 -0.37637 -0.36450 -0.35956 -0.35498 -0.34573 -0.34413 -0.33671 -0.33309 -0.32595 -0.31324 -0.30777 -0.29863 -0.29417 -0.29214 -0.28500 -0.28198 -0.27728 -0.27508 -0.27145 -0.25784 -0.24382 -0.19945 -0.09821 0.00583 0.07381 0.07986 0.08219 0.08842 0.09260 0.09594 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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 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 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 1.13258 0.85912 0.98116 0.85993 1.10534 0.99506 1.25215 0.28762 0.36034 0.37777 1.17431 0.81421 0.72351 0.61919 0.85939 0.88553 0.90635 0.05011 0.15683 0.19500 1.17431 0.81421 0.72352 0.61944 0.85844 0.88577 0.90711 0.04959 0.15685 0.19551 1.17431 0.81421 0.72356 0.61880 0.85914 0.88585 0.90598 0.04996 0.15737 0.19298 1.17431 0.81421 0.72337 0.62101 0.85829 0.88568 0.90798 0.05004 0.15712 0.19447 1.17431 0.81422 0.72385 0.61792 0.85986 0.88572 0.90550 0.04701 0.15642 0.18783 1.17431 0.81421 0.72375 0.62078 0.85629 0.88615 0.91006 0.04508 0.14890 0.19293 1.17432 0.81423 0.72487 0.61187 0.85882 0.88539 0.90496 0.04146 0.15217 0.18534 1.17432 0.81423 0.72530 0.62119 0.84611 0.88791 0.91315 0.04146 0.15895 0.19883 1.17431 0.81428 0.72448 0.60704 0.85313 0.88816 0.90738 0.04660 0.15734 0.18382 1.17427 0.81420 0.72534 0.65599 0.86037 0.89109 0.92445 0.06657 0.15143 0.19781 1.17426 0.81436 0.72496 0.68420 0.88155 0.90614 0.91088 0.16460 0.21212 0.22324 1.17455 0.81399 0.76771 0.49125 0.88975 0.72283 0.92872 0.04507 0.19711 0.07952 1.17445 0.81408 0.76215 0.49835 0.88591 0.78730 0.93147 0.05498 0.20763 0.14516 1.17466 0.81404 0.79997 0.44836 0.84627 0.70774 0.92688 0.08903 0.16687 0.13205 0.51378 0.29249 0.51385 0.29220 0.51378 0.29165 0.51383 0.29155 0.51377 0.29369 0.51374 0.29407 0.51374 0.29129 0.51362 0.28926 0.51366 0.29651 0.51361 0.29688 0.51371 0.28758 0.51346 0.29332 0.51353 0.29860 0.51351 0.29878 0.51370 0.28632 0.51327 0.26930 0.51414 0.29106 0.51419 0.29087 0.51254 0.26634 0.50698 0.27994 0.51092 0.27945 0.51094 0.27931 0.51139 0.27316 0.51299 0.26322 0.51042 0.22577 0.51159 0.33174 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O 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 -0.211066 -0.384410 -0.384744 -0.382155 -0.386482 -0.372647 -0.372460 -0.353426 -0.381446 -0.356542 -0.461500 -0.696324 -0.110495 -0.261471 -0.105858 0.193731 0.193957 0.194567 0.194618 0.192540 0.192189 0.194970 0.197124 0.189835 0.189513 0.198715 0.193225 0.187876 0.187709 0.199986 0.217435 0.194800 0.194936 0.221121 0.213076 0.209628 0.209752 0.215449 0.223791 0.263809 0.156670 0.00000 -1.84744459e+00 -5.31826426e-01 5.95424328e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6957 -1.3518 1.5134 5.1154 -156.8808 -97.3097 -92.9379 -10.6628 11.7945 0.7654 -41.1713 18.3997 22.7716 -10.6628 11.7945 0.7654 -536.4414 1.4587 -0.5306 14.8561 -83.8755 103.4414 33.7029 -0.1959 1.3274 16.1326 -23631.4269 -342.9894 -230.3087 -809.0486 784.0572 18.8368 -16.9985 -9.4015 -1.0498 -3032.2372 -2852.3227 -100.3282 89.5222 0.6928 2.4429 0 -623.4245325 4.045E-9 7.673E-6 -30.609862,13.6797569,16.930105,-7.9275419,8.7689177,0.5690743 C01 [X(C14H26O1)] -1.8474446 -0.5318264 0.5954243 @ -0.000002418 0.000002328 0.000014268 -0.000001230 0.000004232 0.000009335 -0.000013519 -0.000017292 -0.000003498 -0.000001198 -0.000005677 -0.000004994 0.000009125 0.000012603 0.000006740 -0.000002659 -0.000001641 0.000006418 -0.000000745 -0.000011404 -0.000003522 0.000007141 -0.000002306 -0.000008735 0.000001771 0.000011152 0.000001841 0.000000693 0.000005718 0.000002335 -0.000008119 -0.000006111 -0.000017444 0.000001793 -0.000001762 -0.000000068 0.000014262 -0.000001341 0.000004204 -0.000027100 0.000003087 0.000013955 0.000017407 0.000018498 -0.000014060 0.000003424 0.000008261 0.000003978 -0.000002789 -0.000008577 0.000004869 0.000000028 0.000006461 -0.000010327 0.000006689 -0.000000819 -0.000007164 0.000001236 -0.000004236 -0.000009139 -0.000002419 0.000006601 -0.000009739 -0.000001691 -0.000008587 0.000005814 -0.000001834 0.000002651 0.000001236 -0.000001479 -0.000011831 0.000006165 0.000004235 0.000007768 0.000007794 -0.000001393 0.000005370 -0.000009733 0.000001734 -0.000000351 -0.000006480 -0.000001702 -0.000007395 -0.000006458 0.000000811 0.000005878 -0.000007906 -0.000000756 -0.000006112 0.000005650 -0.000002909 0.000004879 0.000006677 -0.000000271 0.000003885 0.000009463 -0.000002158 -0.000012156 0.000007917 0.000004662 0.000008378 -0.000005866 -0.000002513 -0.000002549 -0.000002883 -0.000001060 -0.000005649 -0.000003944 0.000002731 0.000005375 -0.000009001 -0.000002672 0.000002465 0.000001643 0.000001991 -0.000013149 0.000005329 0.000003910 0.000010014 -0.000006191 -0.000001008 -0.000006658 0.000021519 184.14919999999995 AuxInfo=1/0/N:12,10,8,6,4,2,3,5,7,9,11,13,14,15,1/CRV:12.3,13.3,14.3,15.1/rA:41O1CCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s1s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000116625 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:12,10,8,6,4,2,3,5,7,9,11,13,14,15,1/CRV:12.3,13.3,14.3,15.1/rA:41O1CCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s1s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26477.inp" -scrdir="/scratch/" chk=000116625-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 000116625 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000116 0.000045 0.079986 0.026818 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.015424e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 861.8359511579 202 464 202 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:12,10,8,6,4,2,3,5,7,9,11,13,14,15,1/CRV:12.3,13.3,14.3,15.1/rA:41O1CCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s1s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.028016 0.000000 9.856998 1.545263 0.000000 12.382056 1.545237 2.582266 0.000000 8.488521 2.581629 1.545384 3.964893 0.000000 13.581378 2.582323 3.965465 1.545431 5.163904 0.000000 7.369410 3.963517 2.580241 5.162470 1.545135 6.509403 0.000000 14.925682 3.965892 5.165468 2.583226 6.511303 1.545257 7.745614 0.000000 5.983574 5.159641 3.961209 6.506591 2.578049 7.741834 1.545024 9.073484 0.000000 16.142408 5.164999 6.512181 3.966570 7.746507 2.582704 9.076500 1.545877 10.324326 0.000000 4.979740 6.505871 5.156515 7.738651 3.962652 9.071572 2.576352 10.321690 1.555246 11.645115 0.000000 17.474380 6.507027 7.742369 5.160150 9.072662 3.961400 10.322461 2.576931 11.641589 1.543966 12.898434 0.000000 3.643673 7.707979 6.466858 9.034729 5.126436 10.290229 3.919902 11.609710 2.548913 12.872788 1.505610 14.181602 0.000000 2.424650 8.772104 7.524712 10.081472 6.209898 11.342015 4.992637 12.648222 3.673874 13.915715 2.560031 15.214001 1.367498 0.000000 1.262500 9.970281 8.802555 11.341501 7.409092 12.539015 6.298431 13.896157 4.869990 15.111599 3.901829 16.453509 2.474045 1.472999 0.000000 10.903497 1.110310 2.179875 2.179269 2.802324 2.811561 4.247657 4.249409 5.266019 5.280483 6.679489 6.680714 7.784927 8.752723 9.903884 0.000000 11.175219 1.110266 2.180499 2.180292 2.818261 2.809525 4.255862 4.256584 5.289490 5.283964 6.695389 6.691390 7.798554 8.949342 10.060709 1.775881 0.000000 9.885212 2.179613 1.110214 2.803094 2.179584 4.248672 2.810426 5.272867 4.244925 6.683780 5.270278 7.808873 6.644032 7.565627 8.914557 2.540793 3.095554 0.000000 10.165075 2.180133 1.110271 2.818550 2.181166 4.257600 2.807267 5.294484 4.254355 6.699399 5.274184 7.834133 6.641244 7.774316 9.068824 3.095518 2.530148 1.776067 0.000000 12.634922 2.180841 2.810337 1.110342 4.258252 2.180228 5.283121 2.817536 6.695263 4.257846 7.822410 5.285024 9.166971 10.274653 11.556362 3.095665 2.538623 3.120159 2.590172 0.000000 12.395838 2.179578 2.811986 1.110297 4.247958 2.179815 5.278374 2.806096 6.677455 4.251065 7.810569 5.270469 9.156359 10.104955 11.420604 2.532393 3.095464 2.575184 3.148361 1.775875 0.000000 8.666400 2.808201 2.180378 4.256596 1.110135 5.283252 2.180774 6.697193 2.814859 7.829817 4.258684 9.211096 5.251106 6.446669 7.518058 3.117528 2.588271 3.095375 2.539388 4.460619 4.786217 0.000000 8.334908 2.811634 2.179282 4.247584 1.110041 5.279516 2.180359 6.682003 2.799132 7.819747 4.249749 9.191800 5.252355 6.190897 7.329949 2.574687 3.148952 2.531344 3.095704 4.787340 4.429812 1.776022 0.000000 13.707990 2.816746 4.256364 2.180410 5.291713 1.110353 6.695191 2.180180 7.834360 2.810072 9.212543 4.251642 10.363451 11.485410 12.617504 3.144998 2.587233 4.786167 4.446213 2.531721 3.095630 5.175439 5.474885 0.000000 13.474928 2.804859 4.249779 2.179925 5.271629 1.110419 6.681840 2.179467 7.807131 2.811393 9.192111 4.248210 10.342051 11.321913 12.480152 2.576465 3.122132 4.445322 4.788272 3.095619 2.539512 5.445054 5.151090 1.775875 0.000000 7.418811 4.247461 2.801436 5.269298 2.179852 6.680903 1.109863 7.810797 2.179695 9.195155 2.801382 10.365726 4.213639 5.064033 6.464929 4.445158 4.786116 2.573906 3.117058 5.443290 5.149059 3.095806 2.541359 7.039146 6.806451 0.000000 7.769349 4.256044 2.817736 5.293092 2.180901 6.697318 1.110245 7.840553 2.180808 9.218260 2.799287 10.399696 4.192095 5.355126 6.656525 4.786537 4.444408 3.148953 2.588037 5.178176 5.477377 2.530515 3.096352 6.819939 7.042110 1.776500 0.000000 15.142811 4.259459 5.287707 2.813140 6.700404 2.181572 7.832137 1.110413 9.216518 2.179795 10.390721 2.805721 11.719910 12.809080 14.079224 4.789317 4.459270 5.449732 5.181211 2.591058 3.126298 6.837136 7.043502 2.538520 3.096376 7.932862 7.769168 0.000000 14.932654 4.251762 5.283639 2.814188 6.685025 2.180763 7.821877 1.110367 9.193996 2.179503 10.373728 2.800173 11.701705 12.663462 13.956714 4.436101 4.788836 5.154955 5.479381 3.146733 2.579785 7.043338 6.794829 3.096267 2.534358 7.728787 7.966459 1.775854 0.000000 6.214329 5.284661 4.257685 6.698472 2.810353 7.831486 2.182038 9.218644 1.109482 10.397264 2.189411 11.761030 2.771635 4.042751 5.014599 5.445142 5.179034 4.787385 4.460160 6.838017 7.041592 2.590791 3.121693 7.766120 7.932655 3.096448 2.537762 9.328847 9.468126 0.000000 5.764870 5.283744 4.251312 6.684797 2.815290 7.823477 2.183316 9.198745 1.107938 10.382815 2.186444 11.736544 2.798819 3.642394 4.752357 5.154458 5.481712 4.433526 4.789727 7.045249 6.793688 3.151904 2.579799 7.965809 7.730776 2.535548 3.097697 9.470468 9.273895 1.777245 0.000000 16.047473 5.273891 6.684058 4.249638 7.812878 2.805500 9.195681 2.178029 10.367568 1.109392 11.733898 2.181764 12.908468 13.893949 15.057016 5.153382 5.449318 6.806795 7.043562 4.787289 4.443924 7.933030 7.727905 3.125306 2.576959 9.282500 9.466424 3.093431 2.535070 10.467082 10.307463 0.000000 16.249392 5.285947 6.692133 4.252866 7.832005 2.811499 9.209654 2.178433 10.393555 1.109298 11.754357 2.182007 12.930985 14.032638 15.176956 5.466711 5.169297 7.036379 6.818444 4.444756 4.784106 7.757387 7.953738 2.582115 3.137348 9.457504 9.305844 2.531749 3.093460 10.347938 10.490940 1.774518 0.000000 5.047302 6.690839 5.279523 7.818843 4.258719 9.203528 2.814775 10.379039 2.193842 11.745894 1.106450 12.941320 2.155684 2.692979 4.160177 6.814943 7.051588 5.157826 5.453796 7.939762 7.732864 4.798635 4.453813 9.472961 9.291201 2.584018 3.132233 10.475059 10.312474 3.105270 2.544550 11.810127 11.957156 0.000000 5.586587 6.654380 5.246959 7.792471 4.220256 9.172584 2.778146 10.358501 2.171582 11.720693 1.111544 12.925309 2.142433 3.241694 4.487503 7.002547 6.781884 5.429206 5.127537 7.717561 7.914551 4.415756 4.757581 9.267854 9.423493 3.105395 2.539646 10.308458 10.450033 2.525312 3.088660 11.912663 11.793793 1.781425 0.000000 17.701766 6.729904 7.866826 5.320583 9.250469 4.286665 10.430241 2.844321 11.795175 2.198362 12.996630 1.106593 14.314131 15.390207 16.649986 7.073666 6.860056 7.972184 7.801482 5.211353 5.489482 9.353171 9.497345 4.479073 4.815141 10.501168 10.389406 2.620321 3.161429 11.888399 11.991343 3.108473 2.548740 13.061753 12.928670 0.000000 17.514760 6.719731 7.859330 5.317440 9.233525 4.282085 10.417226 2.843580 11.771484 2.197962 12.977401 1.106531 14.293012 15.262419 16.539364 6.832196 7.074074 7.768505 7.999671 5.507738 5.193352 9.499562 9.307158 4.814065 4.467349 10.342296 10.533812 3.169185 2.613571 11.992200 11.829466 2.547792 3.108310 12.925880 13.037290 1.785520 0.000000 18.331318 7.361785 8.672633 6.100118 9.942394 4.781294 11.247522 3.540511 12.519625 2.204809 13.821093 1.105652 15.067088 16.102839 17.309279 7.460067 7.468418 8.780589 8.802143 6.273353 6.261508 10.026062 10.010103 4.939537 4.937271 11.325209 11.354851 3.821737 3.817430 12.597016 12.576217 2.530239 2.530468 13.892462 13.873168 1.787269 1.787285 0.000000 3.924947 7.872659 6.736567 9.257135 5.327261 10.438172 4.295662 11.806086 2.856895 13.011500 2.223324 14.361872 1.104119 2.123615 2.663347 7.977809 7.807087 7.081019 6.867381 9.361520 9.504691 5.218850 5.496156 10.394181 10.510224 4.825115 4.484003 11.896310 11.998198 2.628124 3.172023 13.062951 12.975984 3.123191 2.587328 14.477515 14.555311 15.211975 0.000000 2.692695 8.906799 7.609094 10.135195 6.410400 11.438450 5.134265 12.682631 4.018027 13.986982 2.843007 15.234990 2.157348 1.097627 2.202349 8.856642 9.214351 7.488761 7.892958 10.353501 10.038147 6.820880 6.345158 11.685098 11.395814 4.964217 5.544379 12.862917 12.601788 4.628783 3.908423 13.947403 14.189079 2.520662 3.562012 15.427959 15.203981 16.148493 3.116513 0.000000 2.074058 10.000052 8.905308 11.419404 7.455126 12.560587 6.447546 13.959026 4.952166 15.128570 4.155663 16.506554 2.650444 2.191729 1.122027 9.964282 9.966079 9.153095 9.133857 11.607253 11.605715 7.396954 7.420461 12.540112 12.524682 6.796021 6.747397 14.121303 14.107769 4.844010 4.907709 15.092431 15.111855 4.672789 4.634070 16.684958 16.666546 17.333234 2.352533 3.153557 0.000000 C14H26O 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 0 184.14919999999995 AuxInfo=1/0/N:12,10,8,6,4,2,3,5,7,9,11,13,14,15,1/CRV:12.3,13.3,14.3,15.1/rA:41O1CCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s1s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.1837163 0.0789092 0.0784574 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= 10153 NPrTT= 49848 LenC2= 7579 LenP2D= 23816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.18D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 180 181 181 182 182 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -623.012027086189 -623.157393472070 -0.145366385881 -623.271382929082 -0.113989457012 -620.636254266428 2.635128662653 -623.142656601451 -2.506402335023 -623.416011924159 -0.273355322708 -623.423388558058 -0.007376633899 -623.424301849089 -0.000913291031 -623.424381551011 -0.000079701922 -623.424384890829 -0.000003339818 -623.424464927598 -0.000080036768 -623.424464975985 -0.000000048387 -623.424464953183 0.000000022802 -623.424465011206 -0.000000058023 -623.424465016312 -0.000000005106 -623.424465016350 -0.000000000038 -623.424465016383 -0.000000000033 -623.424465016 17 6.199476059600e+02 -3.170781376625e+03 1.065573354491e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523180. IVT= 143812 IEndB= 143812 NGot= 939524096 MDV= 729183529 LenX= 729183529 LenY= 729142284 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214391348. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 8.44D-15 1.00D-09 XBig12= 3.08D+02 1.37D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 8.44D-15 1.00D-09 XBig12= 1.78D+02 3.26D+00. 123 vectors produced by pass 2 Test12= 8.44D-15 1.00D-09 XBig12= 4.31D-01 5.31D-02. 121 vectors produced by pass 3 Test12= 8.44D-15 1.00D-09 XBig12= 1.05D-04 1.08D-03. 48 vectors produced by pass 4 Test12= 8.44D-15 1.00D-09 XBig12= 3.37D-09 5.33D-06. 3 vectors produced by pass 5 Test12= 8.44D-15 1.00D-09 XBig12= 1.14D-13 4.83D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 541 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.885 13.845 123.956 11.433 -1.866 128.487 324.755 35.341 208.578 47.068 6.593 238.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1805S 2017-08-28T22:39:20.000+02:00 -18.75569 -9.98048 -9.93838 -9.91753 -9.91601 -9.90653 -9.89842 -9.89356 -9.89046 -9.88821 -9.88705 -9.88675 -9.88561 -9.88481 -9.87864 -0.94371 -0.75576 -0.73345 -0.72062 -0.70179 -0.67740 -0.64775 -0.61352 -0.57729 -0.54491 -0.52916 -0.52071 -0.51408 -0.51110 -0.50816 -0.44379 -0.43004 -0.41932 -0.40704 -0.40317 -0.38527 -0.38019 -0.37637 -0.36450 -0.35956 -0.35498 -0.34573 -0.34413 -0.33671 -0.33308 -0.32595 -0.31324 -0.30777 -0.29863 -0.29417 -0.29214 -0.28500 -0.28198 -0.27728 -0.27508 -0.27145 -0.25784 -0.24382 -0.19945 -0.09821 0.00583 0.07381 0.07986 0.08219 0.08842 0.09260 0.09594 0.10612 0.10930 0.11910 0.13081 0.13153 0.13676 0.13794 0.14657 0.14835 0.15152 0.15423 0.16256 0.16496 0.16918 0.17709 0.17908 0.18063 0.18461 0.18885 0.19244 0.19335 0.19699 0.19821 0.20291 0.21248 0.22257 0.22799 0.23358 0.23961 0.24324 0.25250 0.25726 0.26200 0.27122 0.27466 0.27949 0.29476 0.29576 0.29812 0.30279 0.30578 0.30686 0.30893 0.32610 0.33024 0.33443 0.34671 0.35769 0.36167 0.36961 0.37203 0.38211 0.38534 0.39207 0.40563 0.41573 0.42875 0.43026 0.43972 0.45703 0.46860 0.47620 0.47892 0.48431 0.49948 0.50510 0.51304 0.52850 0.53353 0.54842 0.55392 0.56070 0.58070 0.61143 0.64120 0.71965 0.72750 0.75627 0.80045 0.80816 0.82467 0.83506 0.84778 0.87360 0.88843 0.91865 0.93626 0.95681 0.96060 0.96498 0.98764 0.99103 0.99242 1.00879 1.01921 1.02106 1.06309 1.07991 1.08624 1.09174 1.10712 1.12807 1.13365 1.14243 1.16691 1.16928 1.17466 1.17494 1.18127 1.18791 1.20793 1.23872 1.27388 1.31573 1.32702 1.35186 1.40067 1.47654 1.55762 1.66597 22.35905 22.47757 22.50058 22.53613 22.56824 22.59404 22.61855 22.63961 22.65512 22.66733 22.67946 22.68801 22.69142 22.69862 41.52951 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O 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 -0.211065 -0.384345 -0.384738 -0.382139 -0.386421 -0.372574 -0.372456 -0.353432 -0.381436 -0.356407 -0.461419 -0.696379 -0.110492 -0.261508 -0.105865 0.193707 0.193934 0.194556 0.194605 0.192525 0.192174 0.194949 0.197103 0.189808 0.189488 0.198707 0.193214 0.187864 0.187694 0.199979 0.217426 0.194764 0.194901 0.221093 0.213049 0.209629 0.209760 0.215457 0.223776 0.263837 0.156677 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 -0.211065 0.003296 0.004424 0.002561 0.005631 0.006722 0.019466 0.022126 0.035969 0.033257 -0.027277 -0.061534 0.113284 0.002330 0.050812 0.00000 1.84656245e+00 4.56300972e-01 6.57655922e-01 2.38884931e+02 1.38445229e+01 1.23956042e+02 1.14325207e+01 -1.86550363e+00 1.28487102e+02 -35.3927 -10.7398 -2.4948 -0.0016 -0.0010 -0.0003 8.6940 14.2855 26.2895 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.3015 10.9426 26.1066 30.9606 47.3578 66.7361 72.9592 91.5257 109.4641 115.7593 131.3231 142.7043 147.5754 149.9519 169.3028 200.1096 230.8394 240.1931 281.6217 321.7925 375.4871 418.8313 453.2053 489.7453 501.3854 558.0310 718.8097 720.7422 726.0979 738.9618 764.0396 798.4837 825.8535 864.0975 887.0986 916.8935 968.4852 971.7939 975.9689 988.0622 998.9141 1007.7349 1019.9322 1029.4217 1045.4837 1062.3196 1068.7787 1078.2710 1080.8105 1083.4120 1111.4249 1121.1689 1160.7048 1181.1849 1198.5701 1202.7819 1223.0439 1230.2592 1246.5836 1255.2884 1267.5503 1275.4320 1278.0309 1282.6245 1286.2746 1291.0577 1292.7848 1295.8891 1296.8512 1314.6474 1331.9495 1344.8414 1351.3384 1354.2695 1355.0860 1382.3943 1386.1522 1453.0107 1458.7025 1459.1647 1462.4000 1462.6224 1466.0637 1471.0608 1476.5454 1476.8510 1481.6661 1485.8604 1488.0666 1603.9534 1648.2955 2853.3895 2948.5936 2948.9437 2950.6383 2951.9271 2952.8896 2954.2984 2958.4256 2963.2397 2967.3639 2970.8303 2972.0137 2981.5315 2985.4222 2990.9142 2998.2836 3007.6366 3017.2633 3024.9439 3032.7867 3040.6088 3048.5645 3063.4155 3067.0979 3070.2428 3130.1165 2.2245 3.9116 2.7335 3.8722 2.7561 2.3149 2.2772 2.3910 2.1383 2.3105 2.3051 2.0009 2.1199 5.3128 3.7481 3.4855 1.1124 2.9221 3.2988 3.5229 2.8701 3.5050 2.8926 3.0932 2.8925 4.0137 1.0583 1.0668 1.0840 1.1178 1.1681 1.2551 1.3710 1.2974 1.9060 1.2776 1.3600 1.6294 4.1119 3.6918 1.2124 2.8771 1.3983 2.8176 1.7460 2.6615 2.3999 2.3510 2.1083 2.2768 3.0078 2.7417 2.1141 1.8572 1.3293 1.4559 1.3844 1.3472 1.3654 1.2812 1.3303 1.1842 1.0405 1.2475 1.0674 1.1521 1.2254 1.1415 1.1565 1.3430 1.4031 1.4889 1.6686 1.6162 1.6490 1.2513 1.2159 1.0927 1.0732 1.0719 1.0733 1.0616 1.0805 1.0849 1.0858 1.0432 1.0897 1.0930 1.0924 7.8655 5.5807 1.0847 1.0584 1.0585 1.0590 1.0593 1.0627 1.0593 1.0592 1.0588 1.0586 1.0364 1.0606 1.0961 1.0971 1.0987 1.1006 1.1021 1.1017 1.1012 1.1031 1.1038 1.1014 1.0924 1.1007 1.0993 1.0927 0.0006 0.0003 0.0011 0.0022 0.0036 0.0061 0.0071 0.0118 0.0151 0.0182 0.0234 0.0240 0.0272 0.0704 0.0633 0.0822 0.0349 0.0993 0.1541 0.2149 0.2384 0.3623 0.3501 0.4371 0.4284 0.7364 0.3222 0.3265 0.3367 0.3596 0.4018 0.4715 0.5509 0.5708 0.8837 0.6328 0.7516 0.9066 2.3076 2.1235 0.7128 1.7215 0.8570 1.7592 1.1245 1.7696 1.6152 1.6105 1.4511 1.5746 2.1891 2.0305 1.6781 1.5267 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