Gaussian 09 GINC-KIMIK2065 CBGUSER 000160485 EM64L-G09RevD.01 5-Sep-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 288.1675999999998 0 1 AuxInfo=1/0/N:11,12,22,21,18,19,9,17,15,10,14,16,8,20,13,7,2,6,1,4,3,5/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1/rA:42OOOOOO1CCCC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s8;s9;s7;s7;s3s10;s4s10;s13;s5s15;s14s16;s15;s18;s5s6s19;s3;s4;s8;s9;s9;s11;s11;s11;s12;s12;s12;s2;s1;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3879.inp" -scrdir="/scratch/" chk=000160485.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000160485 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 15 15 16 17 18 18 19 19 21 21 21 22 22 22 7 33 8 32 13 21 14 22 16 20 20 8 11 12 9 23 10 24 25 13 14 26 27 28 29 30 31 15 17 16 18 17 34 19 35 20 36 37 38 39 40 41 42 1.436 0.9726 1.4333 0.9725 1.365 1.4249 1.3626 1.4261 1.4098 1.3911 1.2261 1.5497 1.5318 1.5309 1.5369 1.0969 1.5125 1.0955 1.0914 1.3898 1.3888 1.0947 1.0962 1.0956 1.0947 1.0944 1.0967 1.3966 1.393 1.3924 1.453 1.3934 1.0863 1.3352 1.0836 1.4747 1.0846 1.0937 1.0952 1.0936 1.0943 1.0935 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 13 14 16 1 1 1 8 8 11 2 2 2 7 7 9 8 8 8 10 10 24 9 9 13 7 7 7 26 26 27 7 7 7 29 29 30 3 3 10 4 4 10 13 13 16 5 5 15 14 14 16 15 15 19 18 18 20 5 5 6 3 3 3 37 37 38 4 4 4 40 40 41 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 33 32 21 22 20 8 11 12 11 12 12 7 9 23 9 23 23 10 24 25 24 25 25 13 14 14 26 27 28 27 28 28 29 30 31 30 31 31 10 15 15 10 17 17 16 18 18 15 17 17 16 34 34 19 35 35 20 36 36 6 19 19 37 38 39 38 39 39 40 41 42 41 42 42 108.1157 107.6439 116.9221 117.0101 121.5833 107.5537 107.0054 106.4413 112.361 113.0629 110.0249 108.911 107.575 106.8956 114.5137 108.5059 110.166 112.0688 109.9335 111.1282 110.3779 108.9935 104.0445 119.3662 119.1232 121.5106 111.2769 111.1179 111.3323 108.3487 108.5904 105.9748 111.305 112.1749 110.803 108.9505 107.9951 105.3592 119.8463 120.7693 119.3844 121.3694 119.1562 119.4744 118.9071 122.2651 118.8278 120.5955 117.6664 121.7381 118.9854 120.5443 120.4704 120.2109 119.9756 119.8108 121.965 120.6488 117.3857 121.9571 116.8174 121.2254 109.755 112.237 108.2445 109.3806 108.5056 108.6354 109.4897 108.2898 112.0395 108.6758 109.5236 108.7539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 32 32 32 21 21 13 13 13 22 22 14 14 14 20 20 16 16 1 1 1 11 11 11 12 12 12 1 1 1 8 8 8 12 12 12 1 1 1 8 8 8 11 11 11 2 2 2 7 7 7 23 23 23 8 8 24 24 25 25 9 9 14 14 9 9 13 13 3 3 10 10 4 4 10 10 13 13 18 18 13 13 16 16 5 5 15 15 15 15 35 35 18 18 36 36 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 7 7 7 8 8 8 13 13 21 21 21 14 14 22 22 22 16 16 20 20 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 8 11 12 7 9 23 10 15 37 38 39 10 17 40 41 42 15 17 6 19 2 9 23 2 9 23 2 9 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 10 24 25 10 24 25 10 24 25 13 14 13 14 13 14 3 15 3 15 4 17 4 17 16 18 16 18 16 34 16 34 5 17 5 17 19 35 19 35 14 34 14 34 20 36 20 36 5 6 5 6 -179.8397 -58.9084 58.7114 -59.0903 65.5603 -176.1363 90.082 -89.9981 87.7218 -34.1321 -154.0176 -89.9985 90.0898 -80.7666 160.8919 40.9509 0.0087 -179.9896 179.9573 0.0233 61.9772 -58.489 177.9938 -55.5271 -175.9934 60.4894 179.1919 58.7257 -64.7916 -178.5562 60.6098 -57.2665 -60.7265 178.4395 60.5632 66.1993 -54.6347 -172.511 172.6614 50.2929 -67.1474 54.7946 -67.5739 174.9858 -71.7375 165.894 48.4537 75.4077 -47.7342 -162.3723 -163.3883 73.4698 -41.1684 -40.7658 -163.9077 81.4542 89.9698 -89.9975 -147.1393 32.8934 -33.4587 146.574 -0.0365 -179.9574 179.93 0.0091 0.0294 179.9409 -179.9371 -0.0256 -179.9149 0.1086 0.0053 -179.9712 179.9407 -0.0228 0.0272 -179.9363 179.9987 -0.0031 -0.024 179.9742 179.9818 -0.6134 0.0053 179.41 179.9849 -0.0515 -0.0133 179.9503 0.0281 179.7716 -179.3776 0.3659 -0.0423 -179.9769 -179.7937 0.2717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 12933 LenP2D= 40899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.70D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00272 0.00336 0.00367 0.00428 0.00564 0.00992 0.01120 0.01357 0.01430 0.01647 0.01653 0.01797 0.01842 0.01977 0.02038 0.02086 0.02138 0.02169 0.02192 0.02245 0.02285 0.02311 0.03466 0.04002 0.04111 0.04296 0.05065 0.05390 0.05526 0.05556 0.05582 0.05621 0.05830 0.06324 0.07141 0.07711 0.09027 0.10137 0.10168 0.10632 0.10744 0.13378 0.14615 0.15565 0.15652 0.15920 0.15952 0.15988 0.15995 0.16001 0.16009 0.16014 0.16036 0.16066 0.16119 0.16167 0.16269 0.16305 0.16844 0.17210 0.17306 0.18697 0.19317 0.20986 0.22408 0.22887 0.23643 0.24132 0.24573 0.24742 0.24959 0.25007 0.25061 0.25453 0.27291 0.28237 0.29318 0.29665 0.30846 0.32400 0.33708 0.33979 0.34069 0.34097 0.34183 0.34204 0.34250 0.34275 0.34300 0.34334 0.34358 0.34378 0.34413 0.34418 0.34620 0.34740 0.34849 0.35442 0.35567 0.36081 0.37691 0.39381 0.40166 0.41261 0.41641 0.42080 0.42363 0.43449 0.43612 0.46271 0.46550 0.47596 0.49128 0.50839 0.52653 0.53520 0.56449 0.57335 0.90568 RFO step: Lambda=-2.49692358D-08. 1 2 0.00082008 0.00000038 0.00000030 0.00000002 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 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 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 2.82723 1.87007 2.77275 1.87861 2.68644 2.79532 2.63898 2.77398 2.64152 2.77245 2.35412 2.95005 2.91444 2.91449 2.94125 2.08610 2.86130 2.08462 2.08487 2.65421 2.71222 2.08874 2.09352 2.08315 2.09033 2.08389 2.09058 2.70424 2.66741 2.69018 2.72422 2.65819 2.06299 2.60840 2.06897 2.75617 2.06479 2.09211 2.09255 2.07997 2.09021 2.07773 2.09098 1.90017 1.84702 1.98975 2.05887 2.12744 1.79485 1.91422 1.91135 1.92141 1.97379 1.94237 1.90850 1.93321 1.83025 1.97058 1.90640 1.90952 1.94183 1.89508 1.88936 1.93040 1.91061 1.89550 2.11973 2.11490 2.04754 1.93334 1.93460 1.92075 1.87551 1.88893 1.90955 1.93783 1.93393 1.92826 1.89706 1.88055 1.88446 2.07587 2.06561 2.14064 2.00631 2.14687 2.12983 2.04926 2.17004 2.06334 2.11257 2.04138 2.12922 2.06940 2.14633 2.06730 2.11512 2.06639 2.10130 2.13536 2.12998 2.01780 2.03490 2.01132 2.23693 1.94015 1.93463 1.84492 1.90375 1.91961 1.92033 1.93638 1.83304 1.93962 1.91950 1.91721 1.91658 -2.84456 -0.80071 1.33555 -1.03322 1.14935 -3.07566 1.70269 -1.48723 1.03465 -1.08585 3.11704 3.13525 -0.02640 -1.06479 -3.13802 1.07373 -0.00983 3.12504 3.12159 -0.02849 1.00930 -1.15142 3.00305 -1.02945 3.09302 0.96430 3.06888 0.90816 -1.22055 3.11274 1.03241 -1.08231 -1.20765 2.99520 0.88048 0.99504 -1.08529 3.08317 2.92131 0.81135 -1.27645 0.93099 -1.17897 3.01642 -1.24250 2.93072 0.84293 0.94724 -1.18115 3.04731 3.09428 0.96589 -1.08884 -1.06195 3.09285 1.03812 1.46147 -1.63015 -2.71396 0.47761 -0.62601 2.56556 0.01427 -3.07680 3.10774 0.01667 -0.05637 3.10507 3.13321 0.01146 -3.12192 -0.01662 -0.03057 3.07474 3.13894 0.01672 -0.02410 3.13686 -3.13152 0.01714 0.04408 -3.09045 3.13876 -0.03205 -0.03939 3.07299 -3.12563 -0.00252 0.00917 3.13228 -0.00015 3.13151 -3.11195 0.01971 0.03342 -3.11782 -3.09884 0.03311 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00006 0.00000 -0.00005 0.00010 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00008 0.00003 -0.00004 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00007 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00005 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00135 0.00133 0.00145 -0.00010 -0.00016 -0.00009 0.00035 0.00027 -0.00001 -0.00005 -0.00003 0.00018 0.00021 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00002 0.00001 0.00017 0.00013 0.00021 0.00016 0.00012 0.00020 0.00010 0.00006 0.00014 0.00027 0.00025 0.00020 0.00023 0.00020 0.00015 0.00020 0.00018 0.00013 0.00014 0.00017 0.00016 0.00024 0.00028 0.00026 0.00023 0.00027 0.00025 0.00009 0.00001 0.00001 0.00009 0.00001 0.00001 -0.00001 -0.00009 -0.00009 0.00009 0.00019 0.00011 0.00021 0.00020 0.00030 0.00002 0.00010 -0.00008 0.00001 -0.00011 -0.00014 -0.00001 -0.00004 0.00010 0.00006 0.00002 -0.00003 0.00002 -0.00008 0.00005 -0.00005 -0.00006 0.00000 -0.00001 0.00004 0.00005 0.00003 0.00001 -0.00002 0.00002 0.00012 -0.00003 0.00007 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00005 0.00004 -0.00013 0.00000 0.00000 0.00008 0.00001 0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00005 0.00000 0.00000 -0.00005 0.00008 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00012 -0.00005 0.00007 -0.00002 -0.00007 0.00005 -0.00004 0.00003 -0.00006 0.00008 -0.00002 0.00006 0.00005 -0.00018 0.00003 0.00007 0.00002 -0.00007 -0.00007 0.00004 -0.00001 0.00010 0.00008 -0.00012 0.00003 0.00001 0.00001 0.00005 -0.00007 0.00002 -0.00002 -0.00004 -0.00007 0.00002 0.00002 0.00004 0.00004 0.00000 -0.00003 0.00003 -0.00001 0.00008 -0.00008 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00004 0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00001 -0.00002 -0.00005 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00205 0.00207 0.00218 0.00045 0.00025 0.00039 0.00039 0.00036 -0.00009 -0.00011 -0.00010 0.00029 0.00020 -0.00044 -0.00043 -0.00046 0.00002 -0.00003 -0.00002 -0.00004 0.00020 0.00026 0.00026 0.00016 0.00022 0.00022 0.00008 0.00014 0.00014 -0.00018 -0.00011 -0.00012 -0.00022 -0.00015 -0.00016 -0.00022 -0.00015 -0.00016 -0.00007 -0.00002 -0.00004 0.00008 0.00013 0.00011 0.00002 0.00007 0.00006 -0.00050 -0.00051 -0.00055 -0.00061 -0.00062 -0.00066 -0.00063 -0.00064 -0.00069 0.00057 0.00055 0.00052 0.00050 0.00066 0.00064 -0.00006 -0.00002 -0.00005 -0.00001 -0.00009 0.00000 -0.00011 -0.00002 0.00005 0.00000 0.00001 -0.00003 0.00014 0.00018 0.00005 0.00008 -0.00004 0.00002 0.00001 0.00006 0.00003 0.00000 -0.00002 -0.00004 0.00001 -0.00003 -0.00004 -0.00008 0.00000 0.00000 0.00003 0.00002 0.00003 0.00000 0.00003 0.00000 2.82722 1.87006 2.77275 1.87865 2.68649 2.79536 2.63886 2.77398 2.64152 2.77253 2.35413 2.95009 2.91441 2.91449 2.94125 2.08611 2.86125 2.08463 2.08487 2.65416 2.71229 2.08873 2.09353 2.08316 2.09033 2.08388 2.09056 2.70426 2.66741 2.69017 2.72418 2.65821 2.06298 2.60841 2.06897 2.75614 2.06478 2.09210 2.09255 2.07996 2.09022 2.07773 2.09098 1.90017 1.84690 1.98970 2.05894 2.12743 1.79478 1.91427 1.91131 1.92144 1.97373 1.94245 1.90848 1.93327 1.83030 1.97040 1.90643 1.90959 1.94185 1.89501 1.88929 1.93044 1.91059 1.89560 2.11981 2.11478 2.04757 1.93336 1.93461 1.92080 1.87544 1.88894 1.90953 1.93779 1.93386 1.92828 1.89708 1.88059 1.88450 2.07587 2.06558 2.14066 2.00630 2.14695 2.12975 2.04922 2.17005 2.06336 2.11256 2.04137 2.12924 2.06943 2.14634 2.06725 2.11512 2.06639 2.10129 2.13536 2.12998 2.01780 2.03487 2.01132 2.23696 1.94017 1.93461 1.84486 1.90377 1.91962 1.92035 1.93634 1.83305 1.93965 1.91951 1.91719 1.91659 -2.84251 -0.79863 1.33773 -1.03277 1.14960 -3.07526 1.70309 -1.48688 1.03456 -1.08596 3.11695 3.13555 -0.02619 -1.06522 -3.13845 1.07327 -0.00980 3.12502 3.12157 -0.02852 1.00949 -1.15116 3.00331 -1.02929 3.09324 0.96453 3.06896 0.90830 -1.22041 3.11256 1.03230 -1.08243 -1.20787 2.99505 0.88032 0.99482 -1.08544 3.08301 2.92124 0.81133 -1.27648 0.93107 -1.17884 3.01653 -1.24248 2.93080 0.84299 0.94674 -1.18166 3.04676 3.09367 0.96527 -1.08950 -1.06258 3.09220 1.03743 1.46204 -1.62960 -2.71344 0.47811 -0.62535 2.56620 0.01421 -3.07682 3.10769 0.01666 -0.05645 3.10507 3.13310 0.01143 -3.12187 -0.01661 -0.03056 3.07470 3.13909 0.01690 -0.02405 3.13695 -3.13156 0.01715 0.04409 -3.09039 3.13879 -0.03205 -0.03941 3.07294 -3.12562 -0.00255 0.00913 3.13221 -0.00015 3.13150 -3.11193 0.01973 0.03344 -3.11782 -3.09881 0.03311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.003845 0.000820 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.226882e-08 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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 15 15 16 17 18 18 19 19 21 21 21 22 22 22 7 33 8 32 13 21 14 22 16 20 20 8 11 12 9 23 10 24 25 13 14 26 27 28 29 30 31 15 17 16 18 17 34 19 35 20 36 37 38 39 40 41 42 1.4961 0.9896 1.4673 0.9941 1.4216 1.4792 1.3965 1.4679 1.3978 1.4671 1.2457 1.5611 1.5423 1.5423 1.5564 1.1039 1.5141 1.1031 1.1033 1.4045 1.4352 1.1053 1.1078 1.1024 1.1062 1.1027 1.1063 1.431 1.4115 1.4236 1.4416 1.4067 1.0917 1.3803 1.0949 1.4585 1.0926 1.1071 1.1073 1.1007 1.1061 1.0995 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 13 14 16 1 1 1 8 8 11 2 2 2 7 7 9 8 8 8 10 10 24 9 9 13 7 7 7 26 26 27 7 7 7 29 29 30 3 3 10 4 4 10 13 13 16 5 5 15 14 14 16 15 15 19 18 18 20 5 5 6 3 3 3 37 37 38 4 4 4 40 40 41 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 33 32 21 22 20 8 11 12 11 12 12 7 9 23 9 23 23 10 24 25 24 25 25 13 14 14 26 27 28 27 28 28 29 30 31 30 31 31 10 15 15 10 17 17 16 18 18 15 17 17 16 34 34 19 35 35 20 36 36 6 19 19 37 38 39 38 39 39 40 41 42 41 42 42 108.8717 105.8266 114.0043 117.9646 121.8936 102.8376 109.6768 109.5121 110.0886 113.09 111.2895 109.349 110.7646 104.8657 112.9057 109.2286 109.4074 111.2589 108.5801 108.2525 110.604 109.4697 108.6041 121.4513 121.1747 117.3152 110.7723 110.8447 110.0511 107.4587 108.2275 109.4092 111.0297 110.8061 110.4811 108.6935 107.7478 107.9717 118.9385 118.3508 122.6495 114.953 123.0065 122.0302 117.4139 124.334 118.2208 121.0413 116.9623 121.9953 118.5677 122.9756 118.4476 121.1874 118.3956 120.3957 122.3472 122.0391 115.6115 116.5912 115.2402 128.1665 111.1626 110.8458 105.7058 109.0771 109.9855 110.0269 110.9464 105.0257 111.1321 109.9792 109.848 109.8119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 32 32 32 21 21 13 13 13 22 22 14 14 14 20 20 16 16 1 1 1 11 11 11 12 12 12 1 1 1 8 8 8 12 12 12 1 1 1 8 8 8 11 11 11 2 2 2 7 7 7 23 23 23 8 8 24 24 25 25 9 9 14 14 9 9 13 13 3 3 10 10 4 4 10 10 13 13 18 18 13 13 16 16 5 5 15 15 15 15 35 35 18 18 36 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 7 7 7 8 8 8 13 13 21 21 21 14 14 22 22 22 16 16 20 20 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 8 11 12 7 9 23 10 15 37 38 39 10 17 40 41 42 15 17 6 19 2 9 23 2 9 23 2 9 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 10 24 25 10 24 25 10 24 25 13 14 13 14 13 14 3 15 3 15 4 17 4 17 16 18 16 18 16 34 16 34 5 17 5 17 19 35 19 35 14 34 14 34 20 36 20 36 5 6 5 -162.9815 -45.877 76.5217 -59.1989 65.8529 -176.2221 97.5571 -85.2122 59.281 -62.2147 178.5935 179.6369 -1.5124 -61.0078 -179.7952 61.5204 -0.5631 179.0519 178.8538 -1.6322 57.8283 -65.9716 172.0622 -58.9833 177.2168 55.2505 175.8339 52.0339 -69.9323 178.3471 59.1527 -62.0119 -69.1933 171.6123 50.4477 57.0119 -62.1825 176.6528 167.3787 46.4868 -73.135 53.3416 -67.5502 172.828 -71.19 167.9181 48.2963 54.273 -67.6748 174.598 177.2893 55.3415 -62.3857 -60.845 177.2072 59.48 83.7361 -93.4006 -155.4984 27.365 -35.8676 146.9957 0.8177 -176.2877 178.0604 0.955 -3.2295 177.9073 179.5197 0.6565 -178.8731 -0.9521 -1.7515 176.1694 179.8482 0.9582 -1.3809 179.7291 -179.4228 0.9818 2.5255 -177.0698 179.8376 -1.8362 -2.257 176.0692 -179.0853 -0.1443 0.5257 179.4667 -0.0088 179.422 -178.3018 1.1291 1.9148 -178.638 -177.5502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.1675999999998 AuxInfo=1/0/N:11,12,22,21,18,19,9,17,15,10,14,16,8,20,13,7,2,6,1,4,3,5/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1/rA:42OOOOOO1CCCC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s8;s9;s7;s7;s3s10;s4s10;s13;s5s15;s14s16;s15;s18;s5s6s19;s3;s4;s8;s9;s9;s11;s11;s11;s12;s12;s12;s2;s1;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.821027 0.000000 5.244614 4.606761 0.000000 4.776618 2.955459 4.783033 0.000000 8.531943 6.524953 4.834282 4.774858 0.000000 10.624089 8.657320 6.301361 7.064793 2.289948 0.000000 1.435989 2.428141 4.350378 4.797430 7.903220 9.873186 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0 288.1675999999998 AuxInfo=1/0/N:11,12,22,21,18,19,9,17,15,10,14,16,8,20,13,7,2,6,1,4,3,5/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1/rA:42OOOOOO1CCCC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s8;s9;s7;s7;s3s10;s4s10;s13;s5s15;s14s16;s15;s18;s5s6s19;s3;s4;s8;s9;s9;s11;s11;s11;s12;s12;s12;s2;s1;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.748932 0.000000 5.561261 4.337708 0.000000 4.169979 3.123367 4.821964 0.000000 8.307702 6.197157 4.904464 4.857978 0.000000 10.509092 8.293806 6.441996 7.168407 2.310957 0.000000 1.496106 2.471386 4.605355 4.609013 7.985826 10.049485 0.000000 2.390238 1.467274 3.428970 3.550020 6.445061 8.497858 1.561100 0.000000 2.954104 2.488915 2.882905 2.809258 5.755779 7.875665 2.598258 1.556441 0.000000 4.281082 2.916593 2.434338 2.387726 4.242875 6.376749 3.933633 2.534579 1.514137 0.000000 2.484094 2.930652 5.519750 5.700179 8.817699 10.783817 1.542253 2.543517 3.946332 5.077722 0.000000 2.481601 3.857551 4.585765 5.521584 8.636245 10.616390 1.542280 2.589230 3.041082 4.474819 2.546451 0.000000 5.404183 3.844343 1.421604 3.666539 3.734833 5.575382 4.748525 3.326261 2.546497 1.404545 5.746347 5.075529 0.000000 4.782045 3.227909 3.730050 1.396490 3.681204 5.975692 4.794734 3.432745 2.569513 1.435244 5.867082 5.572728 2.425443 0.000000 6.675018 4.798908 2.449670 4.230587 2.456168 4.148249 6.076051 4.580842 3.876498 2.487828 6.968057 6.493164 1.431023 2.836139 0.000000 6.960370 4.965743 3.734938 3.726228 1.397832 3.595658 6.625771 5.099227 4.358857 2.845613 7.527802 7.251230 2.439326 2.422823 1.423584 0.000000 6.159761 4.313763 4.250162 2.467825 2.390741 4.700723 6.104381 4.654722 3.875013 2.490238 7.068390 6.882442 2.828900 1.411534 2.475341 1.406656 0.000000 7.883619 5.963409 2.919881 5.670350 2.827524 3.661268 7.112608 5.662961 5.083993 3.825714 7.886394 7.396435 2.540295 4.275193 1.441594 2.458792 3.766865 0.000000 9.084335 7.012177 4.299599 6.468599 2.470737 2.434063 8.380630 6.887089 6.311928 4.945416 9.111265 8.743387 3.789950 5.092240 2.458512 2.830903 4.236461 1.380308 0.000000 9.357965 7.196896 5.203489 6.197829 1.467117 1.245749 8.854261 7.310456 6.678435 5.193800 9.618024 9.383406 4.336786 4.926211 2.907192 2.504676 3.761232 2.487325 1.458503 0.000000 6.291769 5.559278 1.479219 5.603110 5.555847 6.912145 5.417593 4.480662 3.616899 3.328636 6.487632 5.017534 2.433097 4.571024 3.230115 4.490823 5.054228 3.453528 4.741060 5.722753 0.000000 5.250622 4.194346 6.147244 1.467925 5.078286 7.308664 5.882901 4.896742 4.274833 3.739833 6.851385 6.887886 4.879641 2.455103 5.133880 4.262038 2.856163 6.529611 7.091562 6.525919 6.917022 0.000000 3.364593 2.050034 2.899042 4.301796 6.323342 8.196709 2.188787 1.103919 2.187005 2.784922 2.736299 2.912531 3.097470 3.862184 4.291581 5.033773 4.882608 5.155562 6.405877 6.997364 4.097941 5.642434 0.000000 2.555416 2.789543 3.909759 2.411175 6.230839 8.446833 2.789078 2.175675 1.103135 2.164508 4.230089 3.276266 3.420196 2.705463 4.634111 4.864638 4.102461 5.936508 7.090784 7.297212 4.464936 3.789930 3.086543 0.000000 3.421389 3.421878 2.557188 3.778968 6.239525 8.226235 2.840240 2.171487 1.103266 2.150206 4.230297 2.687626 2.708211 3.409103 4.119473 4.857977 4.599981 5.141115 6.449737 7.001162 2.926354 5.237810 2.494258 1.791827 0.000000 3.450665 3.427309 5.257192 6.302730 8.862440 10.682292 2.193035 2.871285 4.286582 5.295537 1.105312 2.781565 5.701979 6.240379 6.886278 7.607680 7.347756 7.629325 8.864845 9.510113 6.235876 7.522347 2.620556 4.802585 4.409671 0.000000 2.741430 3.891065 6.482891 6.486596 9.873601 11.869878 2.195860 3.512672 4.779774 6.029282 1.107842 2.824992 6.755642 6.792242 8.017550 8.567334 8.045529 8.948308 10.191326 10.700076 7.336275 7.585006 3.793603 4.902560 4.978556 1.784315 0.000000 2.750146 2.498266 5.838758 5.449093 8.556517 10.526761 2.181635 2.705958 4.196390 5.116966 1.102357 3.501402 5.849748 5.683868 6.938469 7.335120 6.799545 7.900992 9.033274 9.414383 6.965424 6.448451 2.942938 4.438102 4.721742 1.788615 1.803931 0.000000 3.441607 4.181728 4.039999 5.979460 8.476113 10.307473 2.196956 2.804941 3.273399 4.511628 2.901755 1.106156 4.803177 5.774181 6.189720 7.126372 6.972996 6.910709 8.278778 9.065157 4.438138 7.405144 2.700249 3.814322 2.719722 2.701113 3.331833 3.868653 0.000000 2.640519 4.204879 4.513104 5.199443 8.440415 10.459190 2.191556 2.911603 2.776190 4.233212 3.499199 1.102749 4.911073 5.296388 6.337943 7.046713 6.627321 7.303101 8.641725 9.231691 4.703490 6.563755 3.406155 2.805081 2.250398 3.836685 3.768159 4.342954 1.794868 0.000000 2.848700 4.657119 5.647573 6.429105 9.729761 11.715100 2.190091 3.542481 4.098644 5.557755 2.711875 1.106288 6.180167 6.600163 7.595731 8.344426 7.934010 8.479049 9.829970 10.482811 6.015135 7.734335 3.860885 4.195343 3.760504 2.977803 2.539160 3.755948 1.787039 1.786829 0.000000 2.291852 0.994120 5.005927 2.759384 6.584201 8.777268 2.594105 1.984135 2.671887 3.241575 3.198666 4.008216 4.401759 3.293533 5.359988 5.356279 4.474093 6.630475 7.648556 7.710602 6.100123 3.705768 2.859484 2.556618 3.668455 3.941934 3.968381 2.751104 4.562840 4.215451 4.716226 0.000000 0.989600 3.542645 6.442961 5.064683 9.282932 11.482494 2.043381 3.255472 3.916779 5.267928 2.558670 2.791171 6.366086 5.752040 7.648607 7.941865 7.123599 8.834618 10.046068 10.333514 7.135102 6.041433 4.128746 3.496525 4.282042 3.594794 2.396758 2.877478 3.816310 3.058919 2.763939 3.062913 0.000000 6.781347 4.957986 5.341184 2.778242 2.576398 4.749058 6.894853 5.500179 4.772450 3.493381 7.817604 7.766078 3.920114 2.204911 3.447355 2.152550 1.091687 4.610771 4.829881 4.043115 6.113994 2.566884 5.811227 4.831400 5.563823 8.175513 8.763022 7.448090 7.938767 7.494825 8.785016 4.981782 7.709030 0.000000 7.954400 6.185586 2.584865 6.284485 3.921498 4.575644 7.019984 5.681576 5.201336 4.175261 7.734621 7.133415 2.778198 4.919860 2.185877 3.443407 4.651038 1.094850 2.152492 3.479305 2.981353 7.292605 5.027198 6.154285 5.067064 7.348108 8.770206 7.864417 6.506939 7.097103 8.178284 6.927372 8.866308 5.575143 0.000000 10.016099 7.940507 4.984868 7.550253 3.446699 2.700826 9.223235 7.763164 7.244612 5.938268 9.890152 9.512227 4.702084 6.168272 3.462388 3.922628 5.327311 2.167782 1.092639 2.167677 5.300826 8.181955 7.187174 8.072054 7.297288 9.551432 10.968854 9.841064 8.957139 9.444280 10.580293 8.627164 10.964320 5.892566 2.514044 0.000000 7.231070 6.306002 2.143869 5.986328 5.103851 6.207254 6.426673 5.371823 4.417073 3.807482 7.497994 6.100931 2.724063 4.833049 3.025023 4.247861 5.025034 2.948996 4.072656 5.085484 1.107096 7.173945 4.990808 5.207031 3.854276 7.248367 8.382227 7.902458 5.543081 5.743101 7.109358 6.841169 8.110274 6.026920 2.522964 4.551694 0.000000 5.824773 5.505591 2.140104 5.237078 5.922857 7.473810 5.142315 4.357266 3.239099 3.200339 6.392747 4.630492 2.741301 4.402012 3.718652 4.770261 5.069149 4.235030 5.487659 6.290870 1.107332 6.562196 4.235255 3.882865 2.416746 6.298630 7.155293 6.926691 4.236483 4.097928 5.605191 5.883530 6.650768 6.086070 3.950354 6.142683 1.803665 0.000000 6.651120 6.075615 2.069068 6.523953 6.494760 7.699887 5.613647 4.879085 4.259209 4.214344 6.546673 5.005298 3.332981 5.539293 4.131634 5.467736 6.072015 4.133342 5.401601 6.529350 1.100674 7.886084 4.351411 5.146885 3.435985 6.145650 7.332147 7.136003 4.239759 4.805047 5.900129 6.677977 7.410636 7.146300 3.413044 5.805705 1.808343 1.808993 0.000000 5.719058 4.204760 6.409514 2.130525 4.835763 6.976693 6.236480 5.154432 4.784183 4.104572 7.009153 7.384907 5.102673 2.773919 5.175742 4.184142 2.846774 6.497787 6.938453 6.274429 7.342844 1.106091 5.780199 4.479200 5.811079 7.626779 7.796976 6.459235 7.837030 7.201665 8.238950 3.833128 6.494676 2.370370 7.313138 8.007492 7.567017 7.138030 8.293122 0.000000 5.004298 4.432655 6.870306 2.049520 6.177265 8.406072 5.889656 5.161890 4.641784 4.436422 6.829750 6.918311 5.699596 3.326578 6.112944 5.327881 3.927722 7.531563 8.155886 7.622802 7.609554 1.099489 6.042700 3.947177 5.600295 7.626577 7.430480 6.417124 7.577395 6.579936 7.649654 3.729021 5.670986 3.660222 8.238876 9.247283 7.961623 7.153451 8.534137 1.806480 0.000000 6.106130 5.136379 6.429318 2.133144 4.831717 6.974070 6.711457 5.678983 4.820704 4.113746 7.785223 7.572642 5.108989 2.780545 5.184423 4.182677 2.836206 6.526036 6.964601 6.280824 7.027844 1.106500 6.376570 4.340551 5.662940 8.417166 8.529195 7.453108 8.047746 7.129955 8.454168 4.708329 6.917286 2.347851 7.359886 8.045244 7.138249 6.635183 8.060754 1.810764 1.804966 0.000000 0.4969645 0.1575539 0.1321232 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= 250 250 250 250 250 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 12863 LenP2D= 40430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.01D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 251 251 251 251 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1071.18634048067 -1071.10844323780 0.077897242866 -1071.41104568615 -0.302602448347 -1071.51665762152 -0.105611935372 -1071.63266217469 -0.116004553175 -1071.63922462763 -0.006562452931 -1071.64008672430 -0.000862096675 -1071.64023909092 -0.000152366621 -1071.64025806423 -0.000018973310 -1071.64033589300 -0.000077828771 -1071.64033998722 -0.000004094223 -1071.64033836981 0.000001617410 -1071.64034033458 -0.000001964762 -1071.64034043952 -0.000000104947 -1071.64034044209 -0.000000002566 -1071.64034044240 -0.000000000315 -1071.64034044241 -0.000000000004 -1071.64034044247 -0.000000000064 -1071.64034044 18 1.068186835330e+03 -6.303877314561e+03 2.265156750118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.71197533e+00 -1.32269621e+00 -2.00558002e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005266020 0.033399641 -0.019603248 0.007002769 0.004790770 0.028990321 -0.013792128 -0.020498272 0.022640113 -0.020864390 0.013138655 0.020291963 -0.010904619 0.021157380 -0.000289656 0.033676911 0.019874084 0.007429881 -0.002015076 -0.023045099 0.004929528 -0.008730578 -0.001592151 -0.007995851 0.003611009 -0.006738027 -0.011141867 -0.040453689 -0.010385554 -0.009728814 0.004050138 0.001839653 0.008589835 0.005307095 -0.007848071 0.001765708 0.005787213 0.023189545 0.001487756 0.025464706 -0.003142132 0.003436146 0.013388755 -0.029494425 0.000555301 0.010653239 0.014181773 0.004651231 0.013613854 0.011045776 0.003041903 -0.031202448 0.000480090 -0.005787459 0.024584363 0.007443757 0.004850181 -0.008484761 -0.040592627 -0.004659358 -0.000618867 -0.010737551 -0.017319760 -0.000448272 0.010961835 -0.013843072 0.001492395 -0.001505941 0.003159140 -0.004889475 0.005690214 0.002024557 -0.001075549 -0.008903479 -0.001296224 0.001553729 -0.003646230 0.005945056 -0.005170680 -0.006072136 -0.003280054 0.004453341 0.004942963 0.001889032 0.003923427 -0.006003177 0.002194482 0.005120656 0.002419423 -0.004717788 -0.006923083 -0.002696830 0.003031320 -0.007928532 0.010804207 -0.009558585 -0.014124501 -0.001753801 -0.003340631 0.002483570 0.003976749 0.001323727 -0.006436604 -0.005570686 -0.000570380 0.007625334 -0.000328903 0.001475388 0.008051318 -0.003684266 -0.005319201 -0.000535225 0.005939437 -0.005564302 -0.004402664 -0.004041735 0.001261757 0.006727590 0.005505230 -0.005820300 -0.004562581 0.002920198 0.002200190 -0.000273707 -0.005420282 -0.007327966 0.040592627 0.012062540 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1071.68329268602 -1071.68330347265 -0.000010786632 -1071.68330324278 0.000000229870 -1071.68330358269 -0.000000339910 -1071.68330358501 -0.000000002327 -1071.68330359171 -0.000000006700 -1071.68330359208 -0.000000000371 -1071.68330359213 -0.000000000042 -1071.68330359218 -0.000000000057 -1071.68330359 9 1.066661170349e+03 -6.244478659494e+03 2.236729594327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815724 -18.809292 -18.791361 -18.765778 -18.750440 -18.743990 -10.024843 -9.986088 -9.984585 -9.973978 -9.965586 -9.961278 -9.957865 -9.947870 -9.938767 -9.930614 -9.924679 -9.923824 -9.916662 -9.899198 -9.893939 -9.889263 -1.005635 -0.985811 -0.965908 -0.939868 -0.938011 -0.909420 -0.796462 -0.755178 -0.729174 -0.713292 -0.694483 -0.665299 -0.652205 -0.636335 -0.628475 -0.597458 -0.588398 -0.562651 -0.548458 -0.524891 -0.508885 -0.486846 -0.465327 -0.458316 -0.448280 -0.441446 -0.431531 -0.429409 -0.417902 -0.412835 -0.407550 -0.405145 -0.402253 -0.393762 -0.389509 -0.381438 -0.378510 -0.369312 -0.365252 -0.355336 -0.352827 -0.351586 -0.344685 -0.324533 -0.321807 -0.318397 -0.313548 -0.309865 -0.301381 -0.295131 -0.292470 -0.284426 -0.265169 -0.247401 -0.237484 -0.229209 -0.224676 -0.217628 -0.209405 -0.196091 -0.095938 -0.044700 -0.030272 0.019250 0.031018 0.035021 0.039799 0.060284 0.071858 0.074968 0.084178 0.093301 0.098366 0.107676 0.110363 0.113736 0.116175 0.123238 0.128761 0.129606 0.139951 0.143820 0.149403 0.154226 0.157237 0.158632 0.162191 0.163936 0.166546 0.176896 0.180458 0.185590 0.189025 0.194811 0.199988 0.205997 0.214800 0.217981 0.225541 0.229669 0.234227 0.236337 0.254697 0.261080 0.267864 0.271723 0.279818 0.284083 0.286060 0.290764 0.297901 0.301312 0.303388 0.305891 0.309541 0.321490 0.327572 0.334215 0.342720 0.348625 0.357197 0.365018 0.371517 0.378992 0.381499 0.392093 0.395219 0.395485 0.401506 0.403849 0.421006 0.426109 0.433435 0.443098 0.448060 0.459846 0.463332 0.475215 0.485572 0.488645 0.504168 0.509189 0.520198 0.537858 0.548670 0.569955 0.581338 0.585871 0.605632 0.610357 0.630630 0.636132 0.642711 0.662582 0.687306 0.702010 0.724037 0.744039 0.750384 0.763209 0.779097 0.786450 0.800615 0.816779 0.826512 0.829857 0.832493 0.850766 0.861126 0.870202 0.890085 0.902729 0.913343 0.919277 0.930939 0.942480 0.949195 0.956371 0.966962 0.992123 0.998369 1.015481 1.021547 1.041839 1.047704 1.052542 1.061924 1.087044 1.089323 1.102880 1.114034 1.119562 1.124609 1.130095 1.139983 1.143675 1.156425 1.169886 1.185907 1.194947 1.215100 1.234020 1.248632 1.267783 1.276700 1.330826 1.361085 1.392531 1.414706 1.540900 1.664972 1.692986 1.732498 1.761843 1.781906 1.822930 22.280934 22.433570 22.482427 22.503678 22.512417 22.512746 22.568339 22.597377 22.621911 22.633838 22.647234 22.679788 22.701845 22.724811 22.738460 22.808821 41.505192 41.514898 41.549635 41.554827 41.561189 41.573098 29.114988 29.116035 29.117412 29.118580 29.116846 29.117891 15.957289 15.954007 15.955633 15.954524 15.961473 15.958051 15.958542 15.959219 15.954296 15.951537 15.953041 15.954350 15.952211 15.954957 15.955696 15.955503 2.503324 2.538726 2.500661 2.735514 2.408216 2.610136 1.683548 1.623876 1.631540 1.645612 1.746013 1.606124 1.683102 1.623584 1.400571 1.725408 1.672898 1.690629 1.659785 1.570560 1.693178 1.301208 1.497406 1.770048 1.571112 1.521847 1.366716 1.200843 1.256679 1.470414 1.227804 1.278656 1.407120 1.400860 1.262946 1.401906 1.346281 1.387393 1.971822 1.914098 1.275327 1.076244 1.401246 1.506586 1.467469 1.582041 1.419195 1.709135 1.888348 2.037941 1.840223 2.019179 1.996183 1.909404 2.294949 2.258978 2.447456 1.820679 2.053900 1.825858 1.807957 1.697229 1.853826 1.925377 1.755835 1.786494 1.923355 2.468930 1.535362 1.287981 1.454784 1.606894 1.429395 1.590042 1.706075 1.462156 1.290576 1.308929 1.304663 1.559314 1.270833 1.213981 1.381390 1.582351 1.500062 1.439348 1.635463 1.492157 1.226273 1.463542 1.815458 1.406355 1.485411 1.300955 1.710491 1.563864 1.665338 1.542978 1.502686 1.756693 1.498173 1.644130 1.307454 1.683790 1.781529 1.879580 1.691859 1.599924 1.556138 1.587893 2.277459 1.835897 1.715707 1.442596 1.484924 2.015308 1.478228 1.591005 1.749852 1.406669 1.842638 1.669507 2.030256 2.099050 2.392852 2.195852 2.068762 2.348803 2.425715 2.283142 1.644037 1.929906 1.974320 1.678481 1.938847 1.933324 2.180158 1.924644 1.880656 1.991385 2.286035 2.255028 2.192800 2.348624 2.082800 2.622832 2.243527 2.238417 3.230638 2.107626 2.382233 2.570596 2.202981 2.523333 2.372324 2.438643 2.344801 2.627188 2.407867 2.487458 2.411179 2.533401 2.733856 2.651379 2.438851 2.828961 2.747359 2.770656 2.875577 2.694816 2.893783 2.894575 2.819788 2.959826 2.917595 2.813496 2.919375 2.939086 2.862460 2.738498 2.826580 2.742674 2.842654 2.740012 2.674124 2.622521 2.661713 2.710620 2.729019 2.724120 2.882200 2.626117 2.731170 2.896352 2.831980 2.901784 2.816913 2.750332 2.943744 2.873066 3.010001 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1.17420 0.81387 0.74435 0.43672 0.91435 0.90133 0.84453 -0.13932 -0.19260 0.22166 1.17441 0.81371 0.76794 0.38534 0.77622 0.95283 0.81015 -0.02067 -0.01627 0.18075 1.17421 0.81403 0.73789 0.56892 0.89520 0.93890 0.83909 0.15437 0.18084 0.28217 1.17442 0.81397 0.75975 0.52770 0.92166 0.94856 0.72883 -0.00876 0.18113 0.20737 1.17433 0.81416 0.75003 0.53175 0.93613 0.88842 0.80910 0.07161 0.09964 0.25125 1.17463 0.81392 0.80166 0.25501 0.81884 0.86422 0.76069 0.05104 0.17696 0.16859 1.17439 0.81429 0.74709 0.69032 0.96353 0.88507 0.77431 0.20152 0.16655 0.10714 1.17435 0.81429 0.74911 0.69323 0.96708 0.69732 0.97131 0.21262 0.06706 0.19001 0.51738 0.22300 0.50715 0.21302 0.51410 0.27106 0.50875 0.27245 0.51040 0.29153 0.50535 0.22884 0.50819 0.27313 0.51056 0.24254 0.51020 0.28075 0.47839 0.16854 0.48795 0.16984 0.50907 0.21551 0.51255 0.21888 0.50912 0.24112 0.51299 0.25706 0.51283 0.26468 0.51331 0.24870 0.51074 0.25539 0.51259 0.23998 0.51131 0.26069 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 O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.494810 -0.443947 -0.293160 -0.254577 -0.248863 -0.202433 0.284397 -0.108337 -0.616789 0.246866 -0.740660 -0.752567 0.048721 0.232121 0.280908 0.175589 -0.585625 -0.254618 -0.326414 0.114430 -0.524190 -0.536389 0.259621 0.279832 0.214840 0.218795 0.198068 0.265811 0.218681 0.246896 0.209045 0.353067 0.342206 0.275415 0.268570 0.249760 0.229957 0.222489 0.237987 0.233864 0.247436 0.228006 0.00000 -2.79899086e+00 -8.32123513e-01 -1.15196077e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1143 -2.1150 -2.9280 7.9787 -146.8433 -106.3895 -131.9035 -9.9180 -2.9937 -0.6110 -18.4645 21.9893 -3.5247 -9.9180 -2.9937 -0.6110 -304.6588 56.3610 40.5673 18.5656 -69.9339 13.5622 29.3507 -2.1199 -10.2801 -4.2939 -8218.6910 -1890.0340 -708.9718 -486.8884 -81.4970 -220.8378 20.8122 85.1550 49.8277 -1616.4977 -1430.3339 -459.1466 -25.8810 26.5360 -33.8274 0 -1071.6833036 5.079E-9 1.252E-5 -13.727935,16.3484883,-2.6205534,-7.373793,-2.2257551,-0.4542841 C01 [X(C16H20O6)] -2.7989909 -0.8321235 -1.1519608 @ 0.000003352 -0.000010272 -0.000023899 0.000013936 -0.000009672 -0.000002686 0.000010361 -0.000013852 0.000006439 0.000032012 -0.000023358 0.000012821 -0.000014326 0.000021597 -0.000006087 0.000008255 0.000010279 -0.000002921 -0.000025659 -0.000020508 0.000008909 0.000024663 0.000024441 0.000023839 0.000006028 0.000010668 -0.000025180 -0.000003891 -0.000041474 0.000003994 0.000000003 0.000000921 -0.000008621 -0.000000832 0.000004420 -0.000006439 -0.000020606 0.000020043 -0.000012452 -0.000038980 0.000061155 -0.000010369 0.000020866 -0.000004651 0.000005931 0.000000105 -0.000003440 -0.000004536 0.000005070 -0.000011286 0.000007639 -0.000014738 0.000004228 -0.000007867 0.000010133 0.000010283 -0.000001278 0.000003001 -0.000026617 0.000004047 -0.000001838 0.000002514 -0.000001161 -0.000018921 -0.000009377 -0.000011975 -0.000002083 -0.000005238 -0.000002295 -0.000006853 -0.000001962 0.000004599 0.000000432 -0.000004137 0.000009014 0.000001629 0.000000588 0.000007194 0.000003400 -0.000003441 0.000003748 0.000001673 -0.000001150 0.000003507 0.000003381 0.000000393 0.000005949 0.000002933 -0.000002328 0.000004599 0.000004858 -0.000002237 0.000001612 -0.000014866 0.000005853 -0.000001301 0.000007446 0.000005822 0.000018210 -0.000002699 -0.000003371 -0.000004897 0.000002647 0.000001854 0.000000525 0.000000149 0.000003647 -0.000002415 0.000002288 -0.000002696 0.000001630 0.000002687 0.000000384 -0.000000603 0.000000421 0.000004266 0.000004577 -0.000002059 0.000002481 0.000000496 -0.000000379 0.000001848 -0.000001272 -0.000003002 0.000003383 -0.000001026 288.1675999999998 AuxInfo=1/0/N:11,12,22,21,18,19,9,17,15,10,14,16,8,20,13,7,2,6,1,4,3,5/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1/rA:42OOOOOO1CCCC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s8;s9;s7;s7;s3s10;s4s10;s13;s5s15;s14s16;s15;s18;s5s6s19;s3;s4;s8;s9;s9;s11;s11;s11;s12;s12;s12;s2;s1;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000160485 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H20O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.1675999999998 0 1 AuxInfo=1/0/N:11,12,22,21,18,19,9,17,15,10,14,16,8,20,13,7,2,6,1,4,3,5/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1/rA:42OOOOOO1CCCC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s8;s9;s7;s7;s3s10;s4s10;s13;s5s15;s14s16;s15;s18;s5s6s19;s3;s4;s8;s9;s9;s11;s11;s11;s12;s12;s12;s2;s1;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5121.inp" -scrdir="/scratch/" chk=000160485-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000160485 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000163 0.000041 0.044252 0.013219 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.753860e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1869.4046127721 260 608 260 82 82 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 42 42 42 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 0 288.1675999999998 AuxInfo=1/0/N:11,12,22,21,18,19,9,17,15,10,14,16,8,20,13,7,2,6,1,4,3,5/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1/rA:42OOOOOO1CCCC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s8;s9;s7;s7;s3s10;s4s10;s13;s5s15;s14s16;s15;s18;s5s6s19;s3;s4;s8;s9;s9;s11;s11;s11;s12;s12;s12;s2;s1;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.748931 0.000000 5.561261 4.337708 0.000000 4.169979 3.123367 4.821964 0.000000 8.307702 6.197158 4.904463 4.857978 0.000000 10.509092 8.293806 6.441996 7.168408 2.310957 0.000000 1.496105 2.471385 4.605355 4.609012 7.985826 10.049485 0.000000 2.390238 1.467274 3.428969 3.550020 6.445060 8.497858 1.561100 0.000000 2.954104 2.488915 2.882905 2.809259 5.755779 7.875665 2.598258 1.556440 0.000000 4.281082 2.916593 2.434338 2.387726 4.242875 6.376750 3.933633 2.534578 1.514137 0.000000 2.484094 2.930651 5.519750 5.700180 8.817699 10.783818 1.542253 2.543517 3.946332 5.077722 0.000000 2.481601 3.857551 4.585765 5.521584 8.636245 10.616391 1.542280 2.589230 3.041082 4.474819 2.546451 0.000000 5.404183 3.844343 1.421604 3.666540 3.734833 5.575382 4.748524 3.326260 2.546497 1.404545 5.746347 5.075529 0.000000 4.782045 3.227909 3.730049 1.396490 3.681205 5.975692 4.794733 3.432744 2.569513 1.435243 5.867082 5.572727 2.425443 0.000000 6.675018 4.798908 2.449669 4.230588 2.456169 4.148250 6.076051 4.580842 3.876498 2.487828 6.968057 6.493163 1.431023 2.836139 0.000000 6.960370 4.965743 3.734938 3.726228 1.397832 3.595658 6.625771 5.099227 4.358857 2.845613 7.527802 7.251229 2.439326 2.422823 1.423584 0.000000 6.159760 4.313763 4.250162 2.467825 2.390742 4.700724 6.104381 4.654721 3.875013 2.490238 7.068389 6.882441 2.828900 1.411534 2.475341 1.406656 0.000000 7.883620 5.963410 2.919881 5.670351 2.827524 3.661268 7.112609 5.662961 5.083993 3.825714 7.886394 7.396436 2.540295 4.275194 1.441594 2.458792 3.766866 0.000000 9.084334 7.012177 4.299598 6.468599 2.470737 2.434063 8.380630 6.887088 6.311927 4.945416 9.111265 8.743387 3.789950 5.092239 2.458512 2.830902 4.236461 1.380308 0.000000 9.357964 7.196897 5.203488 6.197829 1.467117 1.245749 8.854261 7.310456 6.678435 5.193799 9.618024 9.383406 4.336786 4.926211 2.907193 2.504676 3.761232 2.487325 1.458503 0.000000 6.291769 5.559278 1.479219 5.603111 5.555848 6.912146 5.417593 4.480661 3.616899 3.328636 6.487632 5.017534 2.433098 4.571024 3.230115 4.490823 5.054228 3.453529 4.741060 5.722753 0.000000 5.250621 4.194346 6.147244 1.467924 5.078286 7.308664 5.882901 4.896742 4.274833 3.739833 6.851385 6.887885 4.879641 2.455103 5.133880 4.262038 2.856163 6.529611 7.091561 6.525919 6.917022 0.000000 3.364593 2.050033 2.899042 4.301796 6.323342 8.196709 2.188787 1.103919 2.187005 2.784921 2.736299 2.912532 3.097470 3.862183 4.291580 5.033773 4.882608 5.155563 6.405876 6.997364 4.097941 5.642434 0.000000 2.555417 2.789543 3.909759 2.411176 6.230838 8.446833 2.789078 2.175675 1.103134 2.164508 4.230089 3.276266 3.420196 2.705462 4.634111 4.864638 4.102461 5.936508 7.090784 7.297212 4.464936 3.789929 3.086543 0.000000 3.421389 3.421878 2.557189 3.778969 6.239525 8.226236 2.840240 2.171486 1.103265 2.150207 4.230297 2.687625 2.708211 3.409103 4.119473 4.857977 4.599981 5.141116 6.449737 7.001162 2.926354 5.237810 2.494258 1.791827 0.000000 3.450665 3.427308 5.257192 6.302730 8.862440 10.682292 2.193035 2.871285 4.286582 5.295537 1.105312 2.781565 5.701978 6.240378 6.886278 7.607680 7.347755 7.629325 8.864845 9.510113 6.235876 7.522347 2.620556 4.802585 4.409671 0.000000 2.741430 3.891064 6.482892 6.486596 9.873601 11.869879 2.195861 3.512673 4.779775 6.029282 1.107842 2.824992 6.755642 6.792242 8.017550 8.567334 8.045529 8.948309 10.191326 10.700076 7.336275 7.585006 3.793603 4.902560 4.978556 1.784315 0.000000 2.750145 2.498265 5.838758 5.449092 8.556517 10.526761 2.181634 2.705958 4.196390 5.116965 1.102356 3.501402 5.849747 5.683867 6.938469 7.335119 6.799544 7.900992 9.033273 9.414382 6.965423 6.448451 2.942938 4.438102 4.721741 1.788614 1.803931 0.000000 3.441607 4.181728 4.039999 5.979460 8.476112 10.307473 2.196956 2.804941 3.273399 4.511627 2.901756 1.106157 4.803177 5.774180 6.189719 7.126371 6.972995 6.910709 8.278777 9.065156 4.438137 7.405144 2.700249 3.814322 2.719721 2.701114 3.331834 3.868653 0.000000 2.640519 4.204879 4.513104 5.199443 8.440415 10.459190 2.191556 2.911603 2.776190 4.233212 3.499199 1.102749 4.911073 5.296388 6.337943 7.046713 6.627321 7.303102 8.641725 9.231691 4.703490 6.563755 3.406155 2.805081 2.250398 3.836685 3.768159 4.342953 1.794868 0.000000 2.848699 4.657118 5.647573 6.429104 9.729760 11.715100 2.190091 3.542480 4.098643 5.557754 2.711874 1.106287 6.180166 6.600162 7.595730 8.344425 7.934009 8.479049 9.829969 10.482810 6.015134 7.734334 3.860885 4.195342 3.760503 2.977803 2.539160 3.755947 1.787039 1.786828 0.000000 2.291852 0.994120 5.005927 2.759384 6.584201 8.777268 2.594104 1.984135 2.671887 3.241574 3.198667 4.008216 4.401758 3.293533 5.359988 5.356278 4.474093 6.630475 7.648555 7.710601 6.100123 3.705768 2.859484 2.556617 3.668455 3.941934 3.968382 2.751104 4.562840 4.215451 4.716225 0.000000 0.989600 3.542645 6.442961 5.064683 9.282933 11.482495 2.043381 3.255472 3.916779 5.267928 2.558670 2.791170 6.366087 5.752040 7.648607 7.941865 7.123600 8.834619 10.046068 10.333515 7.135103 6.041434 4.128747 3.496526 4.282042 3.594794 2.396758 2.877478 3.816311 3.058918 2.763939 3.062914 0.000000 6.781348 4.957986 5.341184 2.778242 2.576397 4.749058 6.894853 5.500179 4.772450 3.493381 7.817604 7.766078 3.920114 2.204912 3.447356 2.152550 1.091687 4.610771 4.829881 4.043114 6.113994 2.566884 5.811226 4.831400 5.563824 8.175513 8.763022 7.448089 7.938766 7.494825 8.785015 4.981782 7.709030 0.000000 7.954400 6.185586 2.584865 6.284485 3.921498 4.575645 7.019984 5.681575 5.201336 4.175261 7.734621 7.133415 2.778198 4.919860 2.185877 3.443407 4.651038 1.094850 2.152491 3.479306 2.981353 7.292605 5.027198 6.154285 5.067064 7.348108 8.770206 7.864417 6.506939 7.097103 8.178283 6.927372 8.866308 5.575142 0.000000 10.016098 7.940507 4.984868 7.550253 3.446699 2.700826 9.223235 7.763163 7.244612 5.938267 9.890152 9.512227 4.702084 6.168272 3.462387 3.922627 5.327311 2.167781 1.092639 2.167677 5.300826 8.181955 7.187174 8.072054 7.297288 9.551432 10.968854 9.841064 8.957138 9.444280 10.580293 8.627163 10.964320 5.892565 2.514044 0.000000 7.231070 6.306002 2.143870 5.986329 5.103851 6.207254 6.426673 5.371823 4.417073 3.807482 7.497995 6.100932 2.724063 4.833048 3.025022 4.247860 5.025034 2.948997 4.072656 5.085483 1.107096 7.173945 4.990808 5.207031 3.854276 7.248368 8.382228 7.902458 5.543080 5.743101 7.109358 6.841169 8.110274 6.026919 2.522965 4.551694 0.000000 5.824774 5.505592 2.140104 5.237078 5.922857 7.473810 5.142315 4.357265 3.239098 3.200340 6.392748 4.630492 2.741302 4.402012 3.718651 4.770261 5.069149 4.235031 5.487659 6.290870 1.107332 6.562196 4.235255 3.882865 2.416747 6.298630 7.155294 6.926691 4.236483 4.097928 5.605191 5.883530 6.650769 6.086070 3.950354 6.142683 1.803665 0.000000 6.651121 6.075616 2.069068 6.523954 6.494760 7.699888 5.613648 4.879085 4.259210 4.214344 6.546674 5.005299 3.332981 5.539293 4.131633 5.467736 6.072015 4.133342 5.401601 6.529350 1.100673 7.886084 4.351412 5.146886 3.435985 6.145651 7.332148 7.136003 4.239759 4.805048 5.900129 6.677977 7.410637 7.146300 3.413044 5.805704 1.808343 1.808993 0.000000 5.719058 4.204761 6.409513 2.130525 4.835763 6.976693 6.236480 5.154432 4.784183 4.104571 7.009153 7.384907 5.102673 2.773920 5.175742 4.184142 2.846774 6.497787 6.938453 6.274429 7.342844 1.106091 5.780198 4.479200 5.811080 7.626779 7.796976 6.459235 7.837029 7.201664 8.238949 3.833127 6.494676 2.370370 7.313138 8.007492 7.567017 7.138030 8.293123 0.000000 5.004298 4.432655 6.870305 2.049519 6.177265 8.406072 5.889656 5.161889 4.641784 4.436422 6.829750 6.918310 5.699596 3.326578 6.112943 5.327881 3.927722 7.531563 8.155886 7.622801 7.609553 1.099489 6.042699 3.947177 5.600295 7.626577 7.430480 6.417124 7.577395 6.579935 7.649654 3.729021 5.670987 3.660222 8.238875 9.247282 7.961623 7.153451 8.534137 1.806480 0.000000 6.106130 5.136379 6.429319 2.133144 4.831717 6.974070 6.711457 5.678983 4.820704 4.113747 7.785223 7.572642 5.108990 2.780545 5.184423 4.182677 2.836206 6.526037 6.964602 6.280824 7.027845 1.106501 6.376570 4.340551 5.662941 8.417166 8.529195 7.453108 8.047746 7.129956 8.454167 4.708329 6.917287 2.347851 7.359886 8.045244 7.138250 6.635184 8.060755 1.810764 1.804965 0.000000 C16H20O6 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 0 288.1675999999998 AuxInfo=1/0/N:11,12,22,21,18,19,9,17,15,10,14,16,8,20,13,7,2,6,1,4,3,5/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,18.1/rA:42OOOOOO1CCCC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s8;s9;s7;s7;s3s10;s4s10;s13;s5s15;s14s16;s15;s18;s5s6s19;s3;s4;s8;s9;s9;s11;s11;s11;s12;s12;s12;s2;s1;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4969645 0.1575539 0.1321232 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= 14878 NPrTT= 75988 LenC2= 12863 LenP2D= 40430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.01D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 251 251 251 251 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1071.25875429394 -1071.37923030426 -0.120476010315 -1071.38319791271 -0.003967608453 -1070.96253554874 0.420662363967 -1071.65576180647 -0.693226257728 -1071.67510605083 -0.019344244354 -1071.68270505391 -0.007599003084 -1071.68317835398 -0.000473300067 -1071.68320981512 -0.000031461147 -1071.68322229718 -0.000012482055 -1071.68326893852 -0.000046641338 -1071.68327230961 -0.000003371091 -1071.68326913386 0.000003175751 -1071.68327274794 -0.000003614078 -1071.68327290905 -0.000000161117 -1071.68327291055 -0.000000001496 -1071.68327291069 -0.000000000144 -1071.68327291066 0.000000000033 -1071.68327291065 0.000000000007 -1071.68327291 19 1.066661278148e+03 -6.244478735373e+03 2.236729571542e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224986 IEndB= 224986 NGot= 402653184 MDV= 402512699 LenX= 402512699 LenY= 402444658 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 8.43D+02 2.04D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 3.48D+02 2.74D+00. 126 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 1.58D+00 1.50D-01. 126 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 9.30D-04 1.87D-03. 83 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 8.91D-08 2.21D-05. 7 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.05D-11 2.20D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 3.21D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 596 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.642 -16.428 213.339 25.787 -4.587 124.149 581.957 -47.884 408.941 83.233 -22.794 207.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5817.100S Tue Sep 5 18:02:43 2017 -18.81572 -18.80929 -18.79136 -18.76578 -18.75044 -18.74399 -10.02485 -9.98608 -9.98459 -9.97398 -9.96559 -9.96127 -9.95787 -9.94787 -9.93876 -9.93061 -9.92468 -9.92383 -9.91666 -9.89920 -9.89394 -9.88926 -1.00563 -0.98581 -0.96591 -0.93987 -0.93801 -0.90942 -0.79646 -0.75517 -0.72918 -0.71329 -0.69448 -0.66530 -0.65220 -0.63633 -0.62848 -0.59746 -0.58840 -0.56265 -0.54845 -0.52489 -0.50888 -0.48684 -0.46533 -0.45832 -0.44828 -0.44145 -0.43153 -0.42941 -0.41790 -0.41283 -0.40755 -0.40515 -0.40225 -0.39376 -0.38951 -0.38144 -0.37851 -0.36931 -0.36525 -0.35534 -0.35283 -0.35159 -0.34469 -0.32453 -0.32181 -0.31840 -0.31355 -0.30986 -0.30138 -0.29513 -0.29247 -0.28443 -0.26517 -0.24740 -0.23749 -0.22921 -0.22468 -0.21763 -0.20940 -0.19609 -0.09594 -0.04470 -0.03027 0.01926 0.03102 0.03502 0.03981 0.06028 0.07186 0.07497 0.08419 0.09330 0.09837 0.10768 0.11036 0.11374 0.11618 0.12324 0.12877 0.12960 0.13995 0.14383 0.14940 0.15423 0.15724 0.15864 0.16220 0.16394 0.16655 0.17689 0.18046 0.18559 0.18902 0.19481 0.19998 0.20600 0.21480 0.21798 0.22555 0.22967 0.23423 0.23634 0.25466 0.26108 0.26786 0.27173 0.27981 0.28407 0.28605 0.29073 0.29790 0.30130 0.30336 0.30589 0.30951 0.32149 0.32758 0.33422 0.34271 0.34863 0.35717 0.36501 0.37152 0.37899 0.38150 0.39210 0.39524 0.39548 0.40151 0.40384 0.42099 0.42612 0.43343 0.44309 0.44805 0.45986 0.46334 0.47521 0.48559 0.48865 0.50417 0.50920 0.52019 0.53788 0.54867 0.56995 0.58134 0.58588 0.60564 0.61037 0.63061 0.63613 0.64271 0.66261 0.68733 0.70202 0.72407 0.74404 0.75038 0.76321 0.77910 0.78644 0.80062 0.81678 0.82652 0.82986 0.83250 0.85078 0.86113 0.87020 0.89008 0.90274 0.91335 0.91928 0.93095 0.94248 0.94920 0.95635 0.96695 0.99213 0.99834 1.01548 1.02155 1.04184 1.04770 1.05253 1.06192 1.08705 1.08932 1.10288 1.11404 1.11956 1.12459 1.13006 1.13997 1.14367 1.15641 1.16987 1.18588 1.19496 1.21509 1.23401 1.24863 1.26778 1.27670 1.33082 1.36108 1.39252 1.41471 1.54091 1.66497 1.69299 1.73249 1.76186 1.78190 1.82296 22.28094 22.43357 22.48243 22.50368 22.51241 22.51275 22.56834 22.59738 22.62191 22.63384 22.64723 22.67979 22.70185 22.72481 22.73846 22.80882 41.50519 41.51489 41.54963 41.55483 41.56119 41.57310 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 O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.494808 -0.443919 -0.293161 -0.254595 -0.248870 -0.202427 0.284339 -0.108350 -0.616587 0.246620 -0.740643 -0.752502 0.048654 0.232371 0.280963 0.175723 -0.585654 -0.254693 -0.326420 0.114352 -0.524159 -0.536367 0.259570 0.279796 0.214795 0.218792 0.198056 0.265804 0.218672 0.246896 0.209038 0.353072 0.342207 0.275397 0.268569 0.249772 0.229960 0.222468 0.237992 0.233851 0.247438 0.227989 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O C C C C C C C C C C C C C C C C -0.152601 -0.090847 -0.293161 -0.254595 -0.248870 -0.202427 0.284339 0.151219 -0.121995 0.246620 -0.057991 -0.077897 0.048654 0.232371 0.280963 0.175723 -0.310257 0.013875 -0.076648 0.114352 0.166262 0.172911 0.00000 -2.80717837e+00 -6.45326894e-01 -1.24840989e+00 2.96642479e+02 -1.64283869e+01 2.13338758e+02 2.57873536e+01 -4.58658891e+00 1.24149306e+02 -11.9752 -7.5889 -0.0008 -0.0007 0.0007 4.8818 22.3684 34.0158 36.6953 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2204 34.0023 36.6586 70.4321 77.8228 88.3541 95.3981 107.5250 145.6123 150.7843 152.6417 169.8118 191.4044 214.3097 220.3508 223.3139 243.8643 251.1923 277.7358 281.0239 285.3128 308.7533 318.9171 339.5451 345.5710 370.5976 378.0108 398.7383 426.9298 437.4062 443.1156 456.8785 475.8917 509.7530 535.2337 567.4942 597.2851 621.6968 634.1483 648.2890 672.8152 699.0074 734.6794 752.6569 782.3543 817.1803 835.6045 841.6627 854.5897 857.6913 898.6309 917.1064 921.5337 925.2754 969.9520 984.8440 992.8959 998.2391 1037.8159 1046.6486 1056.6319 1087.8488 1102.6346 1109.5018 1112.3129 1147.1935 1154.0567 1162.5289 1164.9578 1188.4864 1202.9474 1218.7686 1252.9490 1266.5772 1294.3531 1300.0506 1320.6011 1335.5293 1361.6656 1375.1791 1383.0261 1393.8660 1400.6505 1421.3894 1437.8454 1448.0135 1452.1974 1456.7480 1457.5343 1462.4421 1469.9201 1470.7201 1475.0308 1478.9496 1483.8578 1489.7960 1553.6741 1597.2581 1616.6878 1688.3167 2960.6033 2971.7384 2973.3503 2980.4701 3025.4899 3048.3218 3050.5396 3062.1631 3065.0205 3069.5843 3092.6101 3097.7538 3104.6530 3117.9416 3132.1060 3152.1074 3187.1751 3189.0236 3525.3168 3577.3720 4.1579 4.4683 5.2554 3.2306 3.5132 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