Gaussian 09 GINC-KIMIK2073 CBGUSER 000264901 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 264.19079999999985 0 1 AuxInfo=1/0/N:10,21,13,14,20,17,8,9,12,5,18,11,16,19,15,6,7,4,1,2,3/E:(7,8)(16,17)(19,20)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:41O1O1OCCC3C3CCCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s6;s7s8;s4;;s5s11;s11;s13;s11;s14s15;s15;s16;s3s18;s17s19;s3;s5;s5;s8;s8;s9;s9;s10;s10;s10;s12;s13;s13;s14;s14;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19199.inp" -scrdir="/scratch/" chk=000264901.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264901 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 16 16 12 12 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 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 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 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 R41 R42 R43 1 2 3 3 4 4 4 4 5 5 5 6 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 21 21 6 7 19 21 5 6 7 10 12 22 23 8 9 9 24 25 26 27 28 29 30 12 13 15 31 14 32 33 16 34 35 16 17 18 20 36 19 37 20 38 39 40 41 1.2027 1.2044 1.3757 1.4481 1.5422 1.5398 1.5392 1.5257 1.4972 1.1126 1.1101 1.5205 1.5189 1.5271 1.1078 1.1067 1.1063 1.1093 1.099 1.0964 1.0993 1.3395 1.5179 1.4719 1.0901 1.5491 1.1096 1.1043 1.5039 1.1046 1.1054 1.4192 1.3953 1.389 1.3954 1.0896 1.4069 1.0822 1.4094 1.087 1.0937 1.0936 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 19 5 5 5 6 6 7 4 4 4 12 12 22 1 1 4 2 2 4 6 6 6 9 9 24 7 7 7 8 8 26 4 4 4 28 28 29 12 12 13 5 5 11 11 11 11 14 14 32 13 13 13 16 16 34 11 11 16 14 14 15 15 15 20 16 16 19 3 3 18 17 17 19 3 3 3 39 39 40 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 21 6 7 10 7 10 10 12 22 23 22 23 23 4 8 8 4 9 9 9 24 25 24 25 25 8 26 27 26 27 27 28 29 30 29 30 30 13 15 15 11 31 31 14 32 33 32 33 33 16 34 35 34 35 35 16 17 17 15 18 18 20 36 36 19 37 37 18 20 20 19 38 38 39 40 41 40 41 41 118.1195 110.3717 110.0918 111.6682 104.8199 109.7458 109.9248 112.252 108.8429 108.8254 109.4296 111.5695 105.6796 125.498 124.4475 110.0535 125.4014 124.4359 110.1627 107.4897 109.8546 110.1067 112.0044 112.2926 105.1023 107.4476 110.4288 109.4895 112.4169 111.8947 105.1689 111.0867 112.1938 111.0211 107.3121 107.7209 107.2855 126.4026 126.0235 107.571 124.7939 114.5132 120.6861 106.6867 110.9051 110.7398 111.1877 111.1486 106.2398 104.7658 111.5803 111.3583 111.4852 111.3833 106.3798 110.0048 129.7153 120.2798 110.949 127.4966 121.5544 119.3915 120.5919 120.0164 116.9091 121.0092 122.0817 124.9692 112.4127 122.6181 119.2462 121.4204 119.3331 110.325 110.3258 101.7445 111.9996 110.9888 111.0096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 21 21 19 19 19 6 6 6 7 7 7 10 10 10 5 5 7 7 10 10 5 5 6 6 10 10 5 5 5 6 6 6 7 7 7 4 4 22 22 23 23 1 1 1 4 4 4 2 2 2 4 4 4 6 6 6 24 24 24 25 25 25 13 13 15 15 12 12 12 15 15 15 12 12 13 13 11 11 11 32 32 32 33 33 33 13 13 34 34 35 35 11 11 17 17 11 11 16 16 14 14 15 15 15 15 36 36 16 16 37 37 3 3 18 18 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 18 20 39 40 41 12 22 23 12 22 23 12 22 23 1 8 1 8 1 8 2 9 2 9 2 9 28 29 30 28 29 30 28 29 30 11 31 11 31 11 31 9 24 25 9 24 25 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 5 31 5 31 14 32 33 14 32 33 16 17 16 17 16 34 35 16 34 35 16 34 35 15 18 15 18 15 18 14 18 14 18 20 36 20 36 19 37 19 37 19 38 19 38 3 20 3 20 17 38 17 38 0.4196 -179.6242 61.9811 -62.2967 179.83 57.7116 -63.5801 -178.2914 -57.525 -178.8167 66.4721 -179.9225 58.7858 -55.9254 62.0803 -118.2898 -179.4103 0.2196 -61.4078 118.2221 -62.5447 117.5228 178.7567 -1.1758 60.876 -119.0565 60.1157 -179.7674 -59.73 -177.1603 -57.0434 62.994 -62.3774 57.7395 177.7769 103.7167 -77.2285 -135.3287 43.7261 -18.739 160.3158 -179.5702 -57.4668 57.8218 0.7952 122.8986 -121.8128 -178.2454 -55.3145 60.0273 1.6878 124.6187 -120.0394 -1.5025 -123.2 118.7109 -122.2604 116.0421 -2.047 119.7448 -1.9528 -120.0418 -0.7319 -179.7319 179.9667 0.9667 -177.8816 -56.6567 61.0369 1.5258 122.7507 -119.5557 178.3044 -1.8125 -1.1059 178.7773 -1.3664 -122.1351 119.1601 -122.4113 116.8201 -1.8848 119.4542 -1.3145 -120.0194 0.738 -179.2805 121.5696 -58.4489 -119.7718 60.2097 0.2142 -179.7685 -179.6817 0.3356 179.7986 -0.3439 -0.3285 179.529 179.8756 -0.0364 -0.1447 179.9432 0.1438 179.9539 -179.7146 0.0955 179.9083 -0.0436 -0.1806 179.8675 -179.913 0.2729 0.0444 -179.7697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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= 13861 NPrTT= 70626 LenC2= 12055 LenP2D= 38630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.82D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00054 0.00068 0.00339 0.00427 0.00751 0.01059 0.01156 0.01389 0.01488 0.01611 0.01711 0.01798 0.01993 0.02010 0.02032 0.02067 0.02123 0.02140 0.02162 0.02229 0.02902 0.03386 0.03895 0.04013 0.04304 0.04348 0.04381 0.04923 0.05440 0.05547 0.05611 0.05631 0.05698 0.05811 0.05919 0.06997 0.08178 0.08325 0.08374 0.08513 0.08657 0.08820 0.09356 0.09927 0.10595 0.10806 0.10921 0.11145 0.13109 0.15188 0.15925 0.15985 0.15994 0.16002 0.16007 0.16022 0.16064 0.16093 0.16589 0.17857 0.20112 0.22050 0.22396 0.22646 0.22796 0.23406 0.23868 0.24543 0.24622 0.24806 0.25329 0.25668 0.26331 0.27150 0.27616 0.28065 0.28411 0.29200 0.29399 0.29744 0.30182 0.30559 0.31510 0.32394 0.32585 0.32737 0.32766 0.32881 0.32966 0.33070 0.33142 0.33238 0.33304 0.33772 0.33812 0.33851 0.33948 0.34120 0.34394 0.34534 0.34751 0.34897 0.34993 0.35312 0.35888 0.38630 0.39359 0.42058 0.43700 0.45088 0.46340 0.48165 0.50726 0.58568 0.85058 1.03128 RFO step: Lambda=-2.60918769D-08. 1 2 0.00112630 0.00000086 0.00000053 0.00000011 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 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.36947 2.37075 2.65369 2.76684 2.97520 2.91104 2.91118 2.93642 2.86130 2.09450 2.08838 2.90783 2.90207 2.92017 2.08470 2.09414 2.08435 2.09380 2.08629 2.08834 2.08609 2.58184 2.90658 2.79324 2.07947 2.95589 2.08519 2.09261 2.87753 2.08934 2.09283 2.68218 2.68289 2.66412 2.65479 2.07084 2.68043 2.06848 2.68873 2.06782 2.09306 2.09308 2.07842 2.05205 1.93982 1.92184 1.91335 1.81818 1.92810 1.94117 1.99486 1.85043 1.86803 1.92174 1.93753 1.88616 2.17452 2.18010 1.92852 2.17342 2.18066 1.92897 1.84835 1.92221 1.88259 1.99922 1.94921 1.85999 1.85012 1.93257 1.86416 2.00478 1.94106 1.86713 1.90826 1.95490 1.91253 1.88639 1.91198 1.88926 2.20412 2.20507 1.87394 2.18690 2.02267 2.07355 1.84708 1.95581 1.91227 1.95594 1.92438 1.86889 1.82283 1.95916 1.93404 1.95970 1.92731 1.86233 1.92703 2.26835 2.08780 1.93291 2.23143 2.11857 2.08823 2.10914 2.08575 2.06581 2.09859 2.11879 2.17259 2.00267 2.10793 2.09804 2.12319 2.06194 1.94306 1.94330 1.83566 1.91157 1.91458 1.91431 0.00375 -3.13573 1.06500 -1.07361 3.13739 1.02471 -1.09536 -3.10562 -0.98088 -3.10095 1.17198 -3.12194 1.04118 -0.96908 0.98985 -2.16031 3.05897 -0.09119 -1.13813 1.99490 -1.14742 1.97735 3.05439 -0.10403 0.97719 -2.18123 1.07533 -3.11737 -1.02043 -3.06435 -0.97387 1.12307 -1.05421 1.03627 3.13321 1.90262 -1.25189 -2.30025 0.82842 -0.21226 2.91641 -2.90263 -0.73196 1.29143 0.24756 2.41823 -1.84156 -2.90233 -0.71739 1.30953 0.25618 2.44111 -1.81515 -0.29977 -2.43952 1.71999 -2.42164 1.72180 -0.40188 1.74511 -0.39464 -2.51831 0.00497 -3.12335 3.13279 0.00447 -2.97577 -0.83899 1.23285 0.17745 2.31423 -1.89712 3.05605 -0.09005 -0.09718 3.03992 -0.18768 -2.31520 1.88769 -2.32437 1.83129 -0.24901 1.87886 -0.24867 -2.32896 0.13704 -3.02974 2.26420 -0.90258 -1.94289 1.17351 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0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00032 0.00031 -0.00038 -0.00039 -0.00038 0.00079 0.00075 0.00090 0.00107 0.00103 0.00117 0.00079 0.00075 0.00089 0.00108 0.00117 0.00072 0.00081 0.00144 0.00153 -0.00178 -0.00178 -0.00122 -0.00122 -0.00190 -0.00190 0.00052 0.00051 0.00047 0.00004 0.00003 -0.00001 0.00059 0.00058 0.00054 -0.00077 -0.00073 -0.00096 -0.00092 -0.00081 -0.00077 -0.00003 0.00010 0.00012 -0.00012 0.00001 0.00003 0.00118 0.00113 0.00123 0.00117 0.00113 0.00122 -0.00063 -0.00057 -0.00066 -0.00077 -0.00071 -0.00080 -0.00082 -0.00077 -0.00086 0.00011 0.00007 0.00008 0.00004 -0.00060 -0.00069 -0.00075 -0.00058 -0.00068 -0.00073 0.00032 0.00036 0.00030 0.00034 0.00064 0.00066 0.00072 0.00073 0.00075 0.00081 0.00078 0.00081 0.00086 -0.00049 -0.00034 -0.00048 -0.00034 -0.00056 -0.00042 0.00013 0.00000 0.00009 -0.00004 -0.00004 0.00001 0.00001 0.00005 -0.00011 -0.00012 0.00005 0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00005 -0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 2.36941 2.37070 2.65366 2.76684 2.97566 2.91100 2.91099 2.93640 2.86121 2.09451 2.08837 2.90778 2.90213 2.92019 2.08468 2.09415 2.08435 2.09381 2.08626 2.08833 2.08607 2.58187 2.90663 2.79321 2.07947 2.95588 2.08519 2.09258 2.87751 2.08936 2.09282 2.68220 2.68289 2.66413 2.65480 2.07084 2.68041 2.06848 2.68876 2.06780 2.09305 2.09307 2.07843 2.05207 1.93937 1.92170 1.91312 1.81824 1.92846 1.94160 1.99504 1.85011 1.86794 1.92185 1.93757 1.88620 2.17451 2.18015 1.92849 2.17355 2.18063 1.92887 1.84831 1.92230 1.88247 1.99929 1.94914 1.86003 1.85000 1.93258 1.86419 2.00480 1.94105 1.86719 1.90822 1.95485 1.91250 1.88643 1.91206 1.88927 2.20406 2.20510 1.87396 2.18688 2.02269 2.07354 1.84711 1.95575 1.91234 1.95588 1.92445 1.86884 1.82288 1.95916 1.93406 1.95965 1.92734 1.86227 1.92705 2.26834 2.08779 1.93292 2.23141 2.11858 2.08823 2.10912 2.08577 2.06579 2.09861 2.11879 2.17254 2.00269 2.10795 2.09802 2.12321 2.06193 1.94304 1.94331 1.83569 1.91158 1.91458 1.91429 0.00407 -3.13543 1.06462 -1.07399 3.13701 1.02550 -1.09461 -3.10472 -0.97981 -3.09993 1.17315 -3.12115 1.04192 -0.96819 0.99093 -2.15913 3.05969 -0.09038 -1.13670 1.99642 -1.14920 1.97556 3.05317 -0.10525 0.97529 -2.18313 1.07585 -3.11686 -1.01995 -3.06431 -0.97384 1.12306 -1.05363 1.03685 3.13375 1.90186 -1.25262 -2.30121 0.82750 -0.21307 2.91564 -2.90266 -0.73186 1.29156 0.24744 2.41824 -1.84153 -2.90115 -0.71626 1.31076 0.25735 2.44224 -1.81393 -0.30040 -2.44009 1.71933 -2.42241 1.72108 -0.40268 1.74429 -0.39540 -2.51917 0.00508 -3.12329 3.13288 0.00451 -2.97637 -0.83968 1.23210 0.17686 2.31355 -1.89785 3.05636 -0.08969 -0.09688 3.04025 -0.18704 -2.31454 1.88841 -2.32365 1.83204 -0.24820 1.87964 -0.24786 -2.32810 0.13655 -3.03009 2.26373 -0.90292 -1.94345 1.17310 -0.02764 3.13712 3.11788 -0.00054 -3.13612 -0.00643 0.00067 3.13036 -3.11459 0.02591 -0.00044 3.14006 0.00019 3.13469 -3.12967 0.00484 -3.13807 0.00131 0.00463 -3.13918 3.13839 0.00364 -0.00119 -3.13594 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000008 0.007546 0.001126 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.539057e-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 2 3 3 4 4 4 4 5 5 5 6 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 21 21 6 7 19 21 5 6 7 10 12 22 23 8 9 9 24 25 26 27 28 29 30 12 13 15 31 14 32 33 16 34 35 16 17 18 20 36 19 37 20 38 39 40 41 1.2539 1.2545 1.4043 1.4641 1.5744 1.5405 1.5405 1.5539 1.5141 1.1084 1.1051 1.5388 1.5357 1.5453 1.1032 1.1082 1.103 1.108 1.104 1.1051 1.1039 1.3663 1.5381 1.4781 1.1004 1.5642 1.1034 1.1074 1.5227 1.1056 1.1075 1.4193 1.4197 1.4098 1.4049 1.0958 1.4184 1.0946 1.4228 1.0942 1.1076 1.1076 1.0999 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 19 5 5 5 6 6 7 4 4 4 12 12 22 1 1 4 2 2 4 6 6 6 9 9 24 7 7 7 8 8 26 4 4 4 28 28 29 12 12 13 5 5 11 11 11 11 14 14 32 13 13 13 16 16 34 11 11 16 14 14 15 15 15 20 16 16 19 3 3 18 17 17 19 3 3 3 39 39 40 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 21 6 7 10 7 10 10 12 22 23 22 23 23 4 8 8 4 9 9 9 24 25 24 25 25 8 26 27 26 27 27 28 29 30 29 30 30 13 15 15 11 31 31 14 32 33 32 33 33 16 34 35 34 35 35 16 17 17 15 18 18 20 36 36 19 37 37 18 20 20 19 38 38 39 40 41 40 41 41 117.5738 111.1435 110.1136 109.6271 104.1739 110.472 111.221 114.2972 106.0216 107.0301 110.1073 111.0123 108.069 124.5911 124.9107 110.4962 124.5279 124.9424 110.5221 105.9025 110.1344 107.8643 114.5467 111.6813 106.5698 106.0039 110.7281 106.8085 114.8652 111.2144 106.9787 109.3355 112.0075 109.5801 108.0821 109.5486 108.2466 126.2867 126.341 107.3687 125.3 115.8903 118.8057 105.83 112.0595 109.5649 112.0672 110.2588 107.0797 104.4402 112.2516 110.8124 112.2828 110.4266 106.7034 110.4105 129.9672 119.6219 110.7478 127.8513 121.3852 119.6467 120.8449 119.5049 118.3619 120.2403 121.3977 124.4801 114.7443 120.7755 120.2088 121.6496 118.1404 111.3289 111.3431 105.1754 109.5252 109.6976 109.6821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 21 21 19 19 19 6 6 6 7 7 7 10 10 10 5 5 7 7 10 10 5 5 6 6 10 10 5 5 5 6 6 6 7 7 7 4 4 22 22 23 23 1 1 1 4 4 4 2 2 2 4 4 4 6 6 6 24 24 24 25 25 25 13 13 15 15 12 12 12 15 15 15 12 12 13 13 11 11 11 32 32 32 33 33 33 13 13 34 34 35 35 11 11 17 17 11 11 16 16 14 14 15 15 15 15 36 36 16 16 37 37 3 3 18 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 18 20 39 40 41 12 22 23 12 22 23 12 22 23 1 8 1 8 1 8 2 9 2 9 2 9 28 29 30 28 29 30 28 29 30 11 31 11 31 11 31 9 24 25 9 24 25 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 5 31 5 31 14 32 33 14 32 33 16 17 16 17 16 34 35 16 34 35 16 34 35 15 18 15 18 15 18 14 18 14 18 20 36 20 36 19 37 19 37 19 38 19 38 3 20 3 20 17 38 17 0.2147 -179.6644 61.0201 -61.5131 179.7591 58.7116 -62.7597 -177.939 -56.2002 -177.6714 67.1492 -178.8737 59.655 -55.5243 56.7142 -123.7764 175.266 -5.2246 -65.2102 114.2992 -65.7423 113.2935 175.0037 -5.9605 55.9888 -124.9754 61.612 -178.6123 -58.4662 -175.5745 -55.7988 64.3473 -60.4019 59.3738 179.5199 109.0122 -71.7281 -131.7947 47.4649 -12.1617 167.0979 -166.3082 -41.938 73.9936 14.1843 138.5545 -105.5138 -166.2911 -41.1036 75.0306 14.678 139.8654 -104.0003 -17.1757 -139.7742 98.5481 -138.7499 98.6516 -23.0261 99.9874 -22.6111 -144.2888 0.2849 -178.955 179.4958 0.2559 -170.499 -48.0704 70.637 10.167 132.5956 -108.697 175.0985 -5.1592 -5.568 174.1743 -10.7531 -132.6511 108.1566 -133.1768 104.9252 -14.2671 107.6505 -14.2475 -133.4398 7.8517 -173.5915 129.7292 -51.7141 -111.3194 67.2373 -1.591 179.7439 178.6362 -0.0289 -179.6842 -0.3687 0.0379 179.3534 -178.4471 1.4915 -0.0281 179.9105 0.0099 179.6031 -179.3148 0.2784 -179.7956 0.0766 0.2665 -179.8613 179.8156 0.2083 -0.0684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.19079999999985 AuxInfo=1/0/N:10,21,13,14,20,17,8,9,12,5,18,11,16,19,15,6,7,4,1,2,3/E:(7,8)(16,17)(19,20)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:41O1O1OCCC3C3CCCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s6;s7s8;s4;;s5s11;s11;s13;s11;s14s15;s15;s16;s3s18;s17s19;s3;s5;s5;s8;s8;s9;s9;s10;s10;s10;s12;s13;s13;s14;s14;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.742014 0.000000 9.382546 8.437129 0.000000 2.442985 2.442850 8.774953 0.000000 3.069853 3.066746 8.021567 1.542186 0.000000 1.202683 3.608679 8.831242 1.539813 2.530347 0.000000 3.607442 1.204359 8.320010 1.539232 2.525566 2.439822 0.000000 2.413984 3.614705 8.442468 2.507735 3.582950 1.520538 2.455640 0.000000 3.615064 2.413800 8.087830 2.507593 3.572190 2.457619 1.518903 1.527132 0.000000 3.042631 3.041519 10.241532 1.525727 2.538454 2.507249 2.509526 3.561103 3.570367 0.000000 4.803685 3.591786 5.598112 3.476932 2.514883 4.101542 3.398217 4.392079 3.979053 4.800307 0.000000 3.534833 3.530435 6.571779 2.523645 1.497227 2.977226 2.969413 3.592023 3.571251 3.873328 1.339469 0.000000 5.826619 3.240809 6.084971 3.962228 3.094654 4.986100 3.572327 5.255223 4.460789 5.014488 1.517852 2.551701 0.000000 7.135428 4.366653 5.048899 5.392330 4.583384 6.274714 4.789168 6.300988 5.405250 6.508604 2.460499 3.763768 1.549144 0.000000 5.741004 4.741659 4.137424 4.766920 3.900896 5.103080 4.538253 5.113298 4.745973 6.177972 1.471942 2.505968 2.412351 2.408688 0.000000 6.999161 5.103193 3.684154 5.702651 4.866322 6.246606 5.210789 6.153608 5.495536 7.024537 2.368519 3.657338 2.418471 1.503866 1.419166 0.000000 5.842091 5.782068 3.610899 5.437330 4.648308 5.393555 5.354141 5.306011 5.257921 6.914405 2.595777 3.151458 3.783308 3.726464 1.395285 2.440844 0.000000 8.136501 6.355239 2.467896 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4.184980 4.886091 5.193880 6.288858 6.983563 6.519881 9.155171 1.791530 0.000000 2.737617 4.547078 8.524788 3.381808 4.250959 2.180235 3.362111 1.103177 2.240831 4.548928 4.912323 4.036602 6.026458 6.882923 5.423628 6.546835 5.363736 7.467615 7.407410 6.436529 9.654068 4.649457 5.183523 0.000000 2.883115 4.169645 9.995824 3.139402 4.508265 2.154530 3.069556 1.108169 2.209357 3.773619 5.780082 4.841370 6.594767 7.614219 6.593375 7.601181 6.810773 8.661076 8.811572 7.961244 11.024250 4.898547 5.270017 1.772658 0.000000 4.554484 2.741734 8.923084 3.391677 4.557743 3.370647 2.184956 2.244524 1.102991 4.266078 5.026686 4.634872 5.447604 6.158144 5.734010 6.354073 6.259691 7.356072 7.758551 7.263488 9.707216 5.403899 4.969464 2.898021 2.451191 0.000000 4.151428 2.871922 7.260956 3.112657 3.732654 3.052543 2.137788 2.203336 1.107991 4.474243 3.552614 3.289255 4.272392 4.891095 4.059002 4.804612 4.488485 5.776321 6.069810 5.501333 8.139271 4.623489 4.280245 2.438803 3.066534 1.777072 0.000000 4.150122 2.835478 10.572402 2.183904 2.794524 3.494079 2.793831 4.415794 4.176921 1.104017 4.945409 4.205248 4.851522 6.310369 6.395199 7.065217 7.334124 8.461402 9.175451 8.678109 11.324367 3.109685 2.491343 5.411967 4.660099 4.669939 4.893617 0.000000 3.398405 3.353902 11.162668 2.218736 3.538492 2.784624 2.826958 3.484509 3.675646 1.105102 5.756315 4.792520 6.008035 7.398002 7.087555 7.929205 7.794886 9.266314 9.801452 9.140662 12.033147 3.746566 3.748485 4.525386 3.353185 4.027360 4.648082 1.788145 0.000000 2.932310 4.098707 10.878850 2.186984 2.771847 2.815905 3.505541 4.125000 4.518351 1.103911 5.313698 4.202021 5.673502 7.198880 6.697055 7.651210 7.353227 9.017051 9.497136 8.753284 11.813402 2.485870 3.027931 4.968104 4.306547 5.199837 5.256136 1.803626 1.789920 0.000000 3.183455 4.418882 6.589751 3.021737 2.226785 2.939263 3.587578 3.613402 3.753141 4.415741 2.127529 1.100410 3.568662 4.579131 2.781623 4.138102 2.920952 5.231880 5.286832 4.310347 7.725629 2.512755 3.122765 3.561963 4.666064 4.842226 3.395715 4.905084 5.177471 4.551398 0.000000 5.824640 2.614923 7.012814 3.684780 3.036479 4.905524 3.163578 5.263900 4.203022 4.542162 2.204118 2.894334 1.103434 2.227361 3.273977 3.293355 4.631605 4.640381 5.665316 5.662268 7.493976 4.027874 2.456420 5.822659 6.116560 4.794572 3.928820 4.131637 5.305585 5.220616 3.939467 0.000000 6.289154 4.208151 6.715715 4.515276 3.286344 5.659115 4.517976 6.332529 5.561028 5.301411 2.175486 2.987381 1.107364 2.207369 3.089647 3.098267 4.403282 4.398006 5.386870 5.389969 7.206218 3.929426 2.646613 6.764245 7.266825 6.325611 5.218974 4.896860 6.263440 5.668467 3.976628 1.778081 0.000000 8.135364 5.410666 5.396107 6.365269 5.353888 7.373564 5.906895 7.661794 6.616710 7.326974 3.325719 4.623281 2.231340 1.105631 3.243629 2.194959 4.506478 2.958711 4.295161 4.921472 5.466457 6.127006 4.850866 7.942351 8.637575 7.189699 5.978148 6.911284 8.162446 7.854978 5.430354 2.894733 2.380130 0.000000 7.603451 4.343775 5.437831 5.727995 5.112734 6.656761 4.896923 6.628180 5.388957 6.791780 3.141246 4.373746 2.214543 1.107477 3.107810 2.173087 4.373752 3.019779 4.300512 4.847163 5.582037 6.087736 4.743840 6.925190 7.543268 5.789245 4.702007 6.453205 7.450082 7.512512 5.154757 2.385997 3.018391 1.775609 0.000000 5.241600 6.116369 4.546503 5.283577 4.479961 5.051541 5.444502 5.239190 5.216750 6.752085 2.937335 3.021382 4.365419 4.615034 2.193590 3.453737 1.095842 3.951208 3.441615 2.165847 5.858703 4.790737 5.157086 4.782511 6.317856 6.162784 4.420699 7.174497 7.460917 6.936266 2.384897 5.085731 4.878972 5.396372 5.233407 0.000000 9.246660 7.137266 2.792606 7.964022 7.086216 8.535005 7.361682 8.464647 7.492079 9.247392 4.555502 5.866222 4.340629 2.906915 3.456202 2.177153 3.950008 1.094593 2.197221 3.468730 2.588424 7.848360 6.970645 8.388965 9.498117 8.003693 6.533583 9.088330 9.983224 9.794759 6.234759 5.079113 4.855029 2.931626 3.089442 5.045783 0.000000 7.682706 8.020889 2.545686 7.643840 6.852728 7.433871 7.527703 7.346099 7.128357 9.147196 4.796658 5.343523 5.858742 5.420276 3.446462 3.909822 2.187292 3.445058 2.165721 1.094241 4.007345 7.243447 7.376046 6.756655 8.392672 7.891321 6.137332 9.486787 9.824070 9.410836 4.875069 6.691337 6.406296 5.999402 5.921588 2.518832 4.353343 0.000000 10.982028 9.437863 2.133116 10.021076 9.043229 10.423148 9.544775 10.357359 9.546594 11.360548 6.496195 7.704803 6.505985 5.178100 5.188112 4.219930 5.133365 2.871440 2.775768 4.094474 1.107599 9.663658 9.023518 10.105620 11.417145 10.096852 8.525515 11.273151 12.130826 11.807603 7.858056 7.357418 6.862870 5.024437 5.467851 6.128654 2.381954 4.505145 0.000000 10.774348 8.946097 2.133300 9.766587 9.040836 10.089144 9.062180 9.764293 8.853121 11.160369 6.507682 7.695080 6.557264 5.173625 5.196949 4.227133 5.141487 2.875621 2.779477 4.100287 1.107611 9.795188 9.083638 9.483200 10.760390 9.247086 7.788739 11.117545 11.799973 11.736031 7.829228 7.223910 7.171671 5.293203 5.131009 6.140495 2.380949 4.512197 1.809313 0.000000 11.620186 10.379482 2.048535 10.899409 10.061305 11.089286 10.365439 10.838332 10.109472 12.333816 7.535900 8.631834 7.779442 6.504054 6.112401 5.361129 5.719532 3.960671 3.329992 4.429028 1.099853 10.683242 10.192268 10.430800 11.864009 10.597325 9.026730 12.365426 13.023139 12.799815 8.605133 8.578318 8.277416 6.554352 6.666958 6.594751 3.682100 4.468437 1.804898 1.804735 0.000000 0.6837759 0.1422103 0.1332615 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= 240 240 241 241 241 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 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 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 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= 13861 NPrTT= 70626 LenC2= 11946 LenP2D= 38059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.20D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 239 240 240 240 240 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -921.942802188299 -921.985385874350 -0.042583686050 -922.235782041022 -0.250396166673 -922.232168380244 0.003613660779 -922.330722571564 -0.098554191321 -922.344853585776 -0.014131014212 -922.345843921242 -0.000990335466 -922.345905677835 -0.000061756592 -922.345910362293 -0.000004684459 -922.345772350970 0.000138011323 -922.345776158361 -0.000003807391 -922.345774401827 0.000001756534 -922.345776832847 -0.000002431021 -922.345776887179 -0.000000054332 -922.345776888002 -0.000000000823 -922.345776888161 -0.000000000159 -922.345776888208 -0.000000000047 -922.345776888172 0.000000000035 -922.345776888 18 9.189067102996e+02 -5.422101991445e+03 1.944855602264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 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. 7.56262315e-01 4.24870605e-01 -8.17808586e-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 8 8 6 6 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 -0.028581390 -0.043565915 0.059462924 0.014427037 0.072853098 -0.020886513 0.010426512 -0.008698001 -0.000518916 -0.001693519 -0.001466732 -0.001018554 -0.003000160 0.009229377 0.013630980 0.025245045 0.040745791 -0.051117455 -0.013832557 -0.065198701 0.020485041 0.003012268 -0.012126602 -0.010242918 0.005408017 -0.006778634 -0.014058178 -0.010305142 0.006467771 0.004717395 0.020536788 0.003188774 -0.006963420 -0.014561439 -0.008309797 0.009215426 -0.008426229 0.009811148 -0.003709793 0.000791216 0.007736251 -0.002058032 -0.004201779 0.016194553 -0.003585709 -0.010246460 -0.000447121 0.003293876 -0.000823825 -0.012351435 0.003335356 0.004355105 -0.004223357 0.000059170 0.000461178 -0.006076546 0.001360718 -0.008186476 -0.000961614 0.002760825 0.004583352 -0.012825457 0.002314225 -0.002112448 -0.001001277 -0.003497005 -0.000076538 -0.001959768 -0.003158262 -0.001512132 0.000582936 0.002623528 -0.001209578 0.000010701 0.002407146 -0.000204408 0.002637930 0.000438632 -0.001434279 0.002890566 0.001728992 0.002400631 0.003697056 -0.000901792 -0.004173640 -0.001595890 -0.004710947 0.000014160 -0.002729117 0.003340465 0.003132534 -0.006477184 0.000681219 0.002489961 0.000409123 0.003602517 -0.000382831 0.000993378 0.001058541 0.001217521 0.001058943 0.000320038 0.000208608 0.000442193 -0.000909318 -0.002247146 -0.003380058 0.001720358 0.005380233 0.005240151 -0.003011643 0.003367432 -0.003262121 -0.000002926 0.003442971 0.008303248 0.002366591 0.000736213 0.005610092 -0.007470445 0.005575199 0.005332247 -0.003102138 0.072853098 0.014464757 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -922.362146660365 -922.362182761871 -0.000036101506 -922.362182635450 0.000000126421 -922.362092736379 0.000089899071 -922.362094572074 -0.000001835695 -922.362093269757 0.000001302317 -922.362096682610 -0.000003412853 -922.362096846729 -0.000000164120 -922.362096847638 -0.000000000909 -922.362096847897 -0.000000000260 -922.362096847862 0.000000000035 -922.362096847913 -0.000000000051 -922.362096848 12 9.177784814314e+02 -5.361271109220e+03 1.915108019172e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 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. (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 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 -18.793982 -18.767918 -18.767863 -9.997304 -9.997243 -9.965335 -9.952671 -9.932398 -9.920050 -9.918171 -9.912477 -9.911134 -9.909676 -9.907128 -9.905144 -9.902753 -9.902509 -9.902339 -9.901107 -9.895366 -9.893285 -0.969145 -0.965624 -0.961663 -0.794139 -0.779050 -0.742047 -0.723214 -0.696285 -0.675735 -0.662430 -0.631187 -0.619795 -0.616878 -0.595378 -0.561820 -0.551470 -0.517774 -0.503361 -0.487183 -0.466640 -0.456857 -0.447394 -0.441244 -0.426183 -0.414930 -0.410677 -0.409402 -0.403184 -0.400918 -0.389218 -0.384981 -0.379562 -0.372340 -0.364985 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57.389202 57.386374 57.382654 57.401581 57.395701 57.404753 57.386418 105.841677 105.841540 105.840990 9.177784814314D+02 PT12810S Mon Mar 5 21:05:23 2018 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 O O C C 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 -0.141774 -0.169883 -0.257549 0.153060 -0.531165 0.078670 0.127773 -0.522545 -0.526080 -0.764834 0.372430 -0.411339 -0.607183 -0.580133 0.075011 0.337721 -0.364107 -0.582700 0.337855 -0.391165 -0.538376 0.235176 0.239889 0.259375 0.259639 0.258000 0.266008 0.244820 0.222876 0.246233 0.243593 0.283384 0.230865 0.230454 0.234253 0.241757 0.261427 0.256784 0.223700 0.223073 0.245009 0.00000 -9.96534 -9.95267 -9.93240 -9.92005 -9.91817 -9.91248 -9.91113 -9.90968 -9.90713 -9.90514 -9.90275 -9.90251 -9.90234 -9.90111 -9.89537 -9.89329 -0.96914 -0.96562 -0.96166 -0.79414 -0.77905 -0.74205 -0.72321 -0.69629 -0.67574 -0.66243 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85911 0.97922 0.85723 0.96200 1.24955 1.15518 0.33524 0.35713 0.29451 1.13253 0.85912 0.97636 0.86727 0.99269 1.10414 1.27206 0.35257 0.24356 0.40143 1.13233 0.85936 0.94559 0.90171 0.99043 1.16627 1.27171 0.19002 0.36454 0.44306 1.17433 0.81389 0.72618 0.52646 0.86563 0.86686 0.86613 0.00645 0.01039 0.01046 1.17429 0.81409 0.72241 0.70462 0.86446 0.92573 0.87263 0.07827 0.18608 0.16500 1.17471 0.81374 0.79420 0.39024 0.65157 0.90248 0.87311 0.16552 0.08757 0.04995 1.17472 0.81374 0.79555 0.37989 0.66281 0.87447 0.88696 0.15445 0.03090 0.09065 1.17425 0.81421 0.72499 0.64322 0.91272 0.90987 0.86385 0.21383 0.15972 0.09754 1.17424 0.81420 0.72477 0.64835 0.92082 0.85212 0.91580 0.20372 0.07512 0.18687 1.17425 0.81425 0.72509 0.72067 0.85982 0.91381 0.93002 0.14491 0.21304 0.23179 1.17445 0.81376 0.75756 0.39803 0.91448 0.88027 0.76962 -0.07016 -0.15796 0.17626 1.17432 0.81403 0.73511 0.58223 0.89178 0.91517 0.80791 0.06449 0.15935 0.24566 1.17425 0.81414 0.71860 0.69102 0.88614 0.87497 0.91625 0.16142 0.15780 0.20694 1.17426 0.81417 0.72111 0.66559 0.86364 0.89207 0.91959 0.14823 0.15031 0.22429 1.17433 0.81376 0.75089 0.47389 0.89699 0.90961 0.81154 -0.00879 -0.10780 0.17762 1.17442 0.81374 0.75564 0.42731 0.91372 0.88938 0.77204 -0.11068 -0.09508 0.14498 1.17437 0.81401 0.75052 0.54731 0.91417 0.91626 0.78351 0.12041 0.11277 0.23096 1.17426 0.81401 0.73869 0.57924 0.92270 0.89936 0.83139 0.14181 0.17736 0.28196 1.17448 0.81400 0.77687 0.31703 0.76912 0.93309 0.81958 -0.03719 -0.05404 0.15855 1.17434 0.81409 0.74837 0.55121 0.90513 0.92010 0.80125 0.05969 0.16932 0.22502 1.17435 0.81432 0.74833 0.68677 0.83906 0.86695 0.92930 0.15235 0.15389 0.17082 0.50789 0.25515 0.51287 0.24706 0.50680 0.23107 0.50482 0.24291 0.50736 0.23073 0.50268 0.23398 0.50707 0.25006 0.51023 0.26810 0.50739 0.25138 0.51615 0.25287 0.51075 0.22400 0.51167 0.25345 0.51240 0.26054 0.51070 0.25125 0.51630 0.24547 0.51540 0.23222 0.51160 0.23841 0.51175 0.26652 0.51183 0.26702 0.51301 0.24133 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 O O C C 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 -0.181723 -0.201738 -0.265032 0.133235 -0.507591 0.096907 0.135842 -0.514184 -0.516004 -0.727648 0.343685 -0.390030 -0.601529 -0.573259 0.107969 0.314533 -0.364288 -0.560806 0.328517 -0.368534 -0.536148 0.236963 0.240073 0.262130 0.252272 0.261912 0.263336 0.242873 0.221672 0.241238 0.230979 0.265243 0.234883 0.227058 0.238049 0.238225 0.252386 0.249986 0.221733 0.221151 0.245668 0.00000 6.83961216e-01 4.58963344e-01 -7.76830968e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7385 1.1666 -1.9745 2.8778 -108.0921 -126.6767 -126.6210 6.6313 0.3858 8.9734 12.3712 -6.2135 -6.1578 6.6313 0.3858 8.9734 124.2730 -11.8858 -8.6211 30.6081 58.7195 -69.7868 1.7489 -8.5197 4.7251 -43.5187 -7497.5211 -1401.0197 -806.9099 114.8486 -69.0502 2.2267 51.9445 18.0859 38.6265 -1810.4125 -1577.6991 -390.5227 127.4091 39.2660 16.4394 0 -922.3620968 3.93E-9 1.872E-5 9.1976932,-4.6195537,-4.5781395,4.9301756,0.2868592,6.6715154 C01 [X(C18H20O3)] 0.6839612 0.4589633 -0.776831 @ 0.000020580 0.000038513 -0.000044531 -0.000005453 -0.000049910 0.000000911 -0.000010136 0.000005982 -0.000008758 -0.000011258 -0.000028172 -0.000113527 0.000059449 0.000000519 0.000044987 -0.000017569 -0.000033288 0.000054846 -0.000003484 0.000056320 0.000044279 -0.000004255 -0.000008033 0.000010393 0.000021492 -0.000009368 -0.000008605 -0.000037019 0.000036811 0.000018654 0.000006431 -0.000015923 -0.000004631 -0.000018593 0.000018465 -0.000000389 0.000003015 0.000013371 0.000002897 -0.000007971 -0.000009562 0.000004664 -0.000008137 -0.000001574 0.000005034 0.000005042 0.000000647 -0.000008618 -0.000005426 0.000003451 0.000004540 0.000013622 -0.000003560 -0.000003028 0.000001291 0.000003330 0.000010022 0.000000858 -0.000011254 0.000008836 -0.000002105 -0.000001876 0.000011329 -0.000015654 -0.000001293 -0.000007920 -0.000004365 -0.000001067 -0.000002454 -0.000000249 0.000004883 0.000001586 -0.000001746 0.000004607 0.000003289 -0.000001896 -0.000005369 -0.000001213 -0.000000826 -0.000000023 -0.000004063 0.000007241 -0.000006742 -0.000009123 0.000003553 -0.000002043 -0.000002475 0.000005220 0.000001306 -0.000009073 -0.000003167 0.000004750 0.000006064 0.000001536 0.000000460 -0.000004785 -0.000001425 -0.000000285 -0.000012228 0.000003645 0.000003599 -0.000006015 0.000002676 -0.000000635 -0.000000540 -0.000003594 0.000003648 0.000004029 0.000002137 -0.000003975 0.000001324 -0.000000700 0.000004680 0.000005047 -0.000001717 -0.000004138 0.000000499 0.000005374 -0.000007063 0.000004626 0.000003585 -0.000000186 0.000004119 264.19079999999985 AuxInfo=1/0/N:10,21,13,14,20,17,8,9,12,5,18,11,16,19,15,6,7,4,1,2,3/E:(7,8)(16,17)(19,20)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:41O1O1OCCC3C3CCCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s6;s7s8;s4;;s5s11;s11;s13;s11;s14s15;s15;s16;s3s18;s17s19;s3;s5;s5;s8;s8;s9;s9;s10;s10;s10;s12;s13;s13;s14;s14;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000264901 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:10,21,13,14,20,17,8,9,12,5,18,11,16,19,15,6,7,4,1,2,3/E:(7,8)(16,17)(19,20)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:41O1O1OCCC3C3CCCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s6;s7s8;s4;;s5s11;s11;s13;s11;s14s15;s15;s16;s3s18;s17s19;s3;s5;s5;s8;s8;s9;s9;s10;s10;s10;s12;s13;s13;s14;s14;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18832.inp" -scrdir="/scratch/" chk=000264901-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 000264901 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 16 16 12 12 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 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 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 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| 0.000150 0.000042 0.128295 0.025833 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.789310e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1606.0224671764 250 584 250 76 76 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 0 264.19079999999985 AuxInfo=1/0/N:10,21,13,14,20,17,8,9,12,5,18,11,16,19,15,6,7,4,1,2,3/E:(7,8)(16,17)(19,20)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:41O1O1OCCC3C3CCCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s6;s7s8;s4;;s5s11;s11;s13;s11;s14s15;s15;s16;s3s18;s17s19;s3;s5;s5;s8;s8;s9;s9;s10;s10;s10;s12;s13;s13;s14;s14;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.821293 0.000000 9.602246 8.732195 0.000000 2.477562 2.477507 9.002091 0.000000 3.084075 3.130393 8.156628 1.574407 0.000000 1.253867 3.644905 9.123003 1.540458 2.569321 0.000000 3.644691 1.254549 8.584621 1.540532 2.553452 2.430729 0.000000 2.479584 3.662797 8.945195 2.529971 3.687066 1.538757 2.460665 0.000000 3.662831 2.477752 8.328268 2.527924 3.577973 2.461452 1.535710 1.545290 0.000000 3.121043 3.067672 10.462047 1.553887 2.556722 2.542040 2.553578 3.578016 3.678584 0.000000 4.911248 3.797578 5.689366 3.613309 2.559310 4.275329 3.574814 4.725197 4.117411 4.908748 0.000000 3.584830 3.634894 6.690123 2.594830 1.514136 3.080372 3.035382 3.810953 3.589669 3.934514 1.366251 0.000000 5.970018 3.566851 6.173235 4.146026 3.151500 5.197759 3.858082 5.635404 4.727050 5.150129 1.538098 2.592246 0.000000 7.257040 4.588891 5.123029 5.526859 4.637205 6.444574 4.982251 6.629830 5.573968 6.614898 2.474874 3.799756 1.564190 0.000000 5.862798 4.953455 4.223155 4.906922 3.950145 5.296262 4.717535 5.497101 4.893553 6.299880 1.478120 2.538686 2.430627 2.421677 0.000000 7.129107 5.342882 3.750123 5.851754 4.922248 6.442523 5.416474 6.540595 5.676256 7.152464 2.379641 3.693440 2.439935 1.522722 1.419349 0.000000 5.972588 5.991943 3.685340 5.586296 4.714362 5.601696 5.526139 5.711041 5.390318 7.058427 2.626101 3.201240 3.825576 3.760726 1.419721 2.454010 0.000000 8.284184 6.613164 2.497829 7.172760 6.276806 7.635114 6.677596 7.600553 6.750328 8.520319 3.718310 4.963394 3.821197 2.634525 2.467034 1.409794 2.855451 0.000000 8.343879 7.408208 1.404271 7.635985 6.765396 7.832088 7.255182 7.739884 7.102841 9.078608 4.285665 5.312959 4.813753 3.887417 2.823017 2.428847 2.451424 1.418423 0.000000 7.294261 7.139894 2.380967 6.944368 6.100822 6.923526 6.755518 6.883218 6.498273 8.430215 3.863812 4.590382 4.816616 4.326154 2.441801 2.816211 1.404857 2.470145 1.422816 0.000000 10.768343 9.348264 1.464146 9.921914 9.069978 10.194743 9.376960 9.987872 9.203984 11.330362 6.525624 7.671478 6.700288 5.406121 5.136005 4.295824 4.902345 2.887875 2.453398 3.725248 0.000000 2.827460 4.136946 8.738226 2.161125 1.108360 2.780630 3.480733 4.166826 4.402588 2.733578 3.328810 2.162161 4.013432 5.500155 4.613219 5.683120 5.192547 6.995646 7.371928 6.588009 9.723884 0.000000 4.091254 2.931351 8.386972 2.172374 1.105123 3.497988 2.813596 4.514474 4.120913 2.713723 2.710726 2.171151 2.720068 4.280708 4.184981 4.886090 5.193880 6.288858 6.983563 6.519881 9.155171 1.791531 0.000000 2.737616 4.547079 8.524788 3.381808 4.250960 2.180235 3.362111 1.103176 2.240831 4.548927 4.912324 4.036602 6.026458 6.882923 5.423628 6.546834 5.363736 7.467616 7.407410 6.436529 9.654068 4.649457 5.183522 0.000000 2.883114 4.169645 9.995824 3.139402 4.508265 2.154530 3.069556 1.108169 2.209357 3.773619 5.780082 4.841369 6.594767 7.614219 6.593375 7.601180 6.810773 8.661076 8.811571 7.961244 11.024250 4.898547 5.270016 1.772658 0.000000 4.554483 2.741734 8.923085 3.391677 4.557743 3.370647 2.184955 2.244525 1.102991 4.266077 5.026686 4.634871 5.447603 6.158143 5.734010 6.354072 6.259691 7.356072 7.758550 7.263489 9.707216 5.403899 4.969464 2.898021 2.451191 0.000000 4.151428 2.871923 7.260956 3.112657 3.732655 3.052542 2.137788 2.203336 1.107991 4.474242 3.552614 3.289255 4.272392 4.891095 4.059002 4.804612 4.488485 5.776321 6.069810 5.501333 8.139271 4.623489 4.280245 2.438803 3.066534 1.777071 0.000000 4.150122 2.835477 10.572402 2.183903 2.794523 3.494079 2.793830 4.415794 4.176920 1.104017 4.945409 4.205247 4.851521 6.310368 6.395199 7.065216 7.334124 8.461402 9.175451 8.678109 11.324367 3.109685 2.491343 5.411967 4.660098 4.669938 4.893617 0.000000 3.398405 3.353902 11.162669 2.218736 3.538492 2.784624 2.826958 3.484510 3.675647 1.105102 5.756315 4.792520 6.008035 7.398002 7.087555 7.929205 7.794886 9.266314 9.801452 9.140663 12.033147 3.746566 3.748485 4.525386 3.353186 4.027360 4.648082 1.788144 0.000000 2.932310 4.098707 10.878851 2.186984 2.771846 2.815905 3.505541 4.125001 4.518351 1.103912 5.313698 4.202021 5.673502 7.198880 6.697056 7.651210 7.353227 9.017052 9.497135 8.753284 11.813402 2.485870 3.027931 4.968104 4.306547 5.199837 5.256136 1.803626 1.789920 0.000000 3.183454 4.418881 6.589751 3.021736 2.226785 2.939263 3.587578 3.613401 3.753140 4.415740 2.127529 1.100410 3.568662 4.579130 2.781624 4.138101 2.920952 5.231881 5.286831 4.310347 7.725629 2.512755 3.122764 3.561963 4.666064 4.842225 3.395715 4.905083 5.177470 4.551397 0.000000 5.824640 2.614923 7.012815 3.684780 3.036479 4.905524 3.163578 5.263900 4.203022 4.542161 2.204118 2.894334 1.103434 2.227361 3.273978 3.293355 4.631605 4.640381 5.665316 5.662268 7.493976 4.027875 2.456419 5.822659 6.116560 4.794572 3.928820 4.131636 5.305585 5.220616 3.939466 0.000000 6.289155 4.208151 6.715716 4.515277 3.286345 5.659115 4.517977 6.332530 5.561028 5.301411 2.175486 2.987381 1.107364 2.207369 3.089647 3.098267 4.403282 4.398006 5.386869 5.389969 7.206217 3.929427 2.646614 6.764246 7.266826 6.325611 5.218974 4.896860 6.263441 5.668468 3.976629 1.778081 0.000000 8.135364 5.410666 5.396108 6.365269 5.353889 7.373564 5.906895 7.661794 6.616710 7.326974 3.325719 4.623281 2.231341 1.105631 3.243629 2.194960 4.506478 2.958711 4.295162 4.921472 5.466457 6.127008 4.850866 7.942351 8.637575 7.189698 5.978148 6.911284 8.162446 7.854979 5.430354 2.894733 2.380130 0.000000 7.603451 4.343775 5.437832 5.727995 5.112734 6.656761 4.896923 6.628180 5.388957 6.791780 3.141246 4.373746 2.214544 1.107477 3.107810 2.173087 4.373752 3.019779 4.300512 4.847163 5.582037 6.087736 4.743840 6.925190 7.543268 5.789245 4.702008 6.453205 7.450082 7.512512 5.154757 2.385997 3.018391 1.775608 0.000000 5.241599 6.116369 4.546503 5.283576 4.479962 5.051541 5.444503 5.239190 5.216750 6.752084 2.937335 3.021382 4.365419 4.615034 2.193590 3.453738 1.095842 3.951209 3.441615 2.165847 5.858704 4.790737 5.157086 4.782511 6.317856 6.162784 4.420699 7.174497 7.460917 6.936266 2.384897 5.085732 4.878973 5.396372 5.233408 0.000000 9.246660 7.137266 2.792606 7.964022 7.086216 8.535004 7.361682 8.464647 7.492079 9.247392 4.555502 5.866222 4.340630 2.906916 3.456202 2.177154 3.950008 1.094592 2.197221 3.468730 2.588424 7.848361 6.970645 8.388965 9.498117 8.003692 6.533583 9.088329 9.983225 9.794760 6.234759 5.079114 4.855029 2.931627 3.089443 5.045783 0.000000 7.682706 8.020889 2.545686 7.643840 6.852729 7.433871 7.527703 7.346099 7.128357 9.147196 4.796658 5.343523 5.858743 5.420276 3.446462 3.909823 2.187292 3.445059 2.165721 1.094241 4.007345 7.243447 7.376046 6.756656 8.392672 7.891321 6.137332 9.486787 9.824070 9.410836 4.875070 6.691338 6.406296 5.999402 5.921588 2.518832 4.353343 0.000000 10.982028 9.437863 2.133117 10.021077 9.043229 10.423148 9.544775 10.357359 9.546594 11.360548 6.496195 7.704804 6.505986 5.178100 5.188112 4.219931 5.133366 2.871440 2.775769 4.094474 1.107599 9.663659 9.023519 10.105621 11.417146 10.096852 8.525515 11.273151 12.130827 11.807604 7.858056 7.357419 6.862870 5.024438 5.467851 6.128654 2.381953 4.505146 0.000000 10.774348 8.946096 2.133300 9.766587 9.040836 10.089143 9.062179 9.764293 8.853121 11.160368 6.507681 7.695080 6.557264 5.173625 5.196948 4.227133 5.141487 2.875620 2.779478 4.100287 1.107611 9.795189 9.083637 9.483200 10.760389 9.247086 7.788739 11.117544 11.799973 11.736031 7.829227 7.223911 7.171670 5.293203 5.131009 6.140495 2.380949 4.512197 1.809313 0.000000 11.620186 10.379482 2.048535 10.899409 10.061305 11.089286 10.365439 10.838333 10.109471 12.333815 7.535900 8.631834 7.779443 6.504054 6.112400 5.361130 5.719532 3.960671 3.329993 4.429028 1.099854 10.683243 10.192268 10.430801 11.864009 10.597325 9.026730 12.365425 13.023140 12.799816 8.605133 8.578319 8.277416 6.554352 6.666958 6.594752 3.682100 4.468436 1.804898 1.804735 0.000000 C18H20O3 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 0 264.19079999999985 AuxInfo=1/0/N:10,21,13,14,20,17,8,9,12,5,18,11,16,19,15,6,7,4,1,2,3/E:(7,8)(16,17)(19,20)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:41O1O1OCCC3C3CCCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s4;s6;s7s8;s4;;s5s11;s11;s13;s11;s14s15;s15;s16;s3s18;s17s19;s3;s5;s5;s8;s8;s9;s9;s10;s10;s10;s12;s13;s13;s14;s14;s17;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6837758 0.1422103 0.1332615 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= 13861 NPrTT= 70626 LenC2= 11946 LenP2D= 38059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.20D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 239 239 240 240 240 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -921.972369850788 -921.950719797790 0.021650052997 -922.222081349070 -0.271361551280 -922.268743003037 -0.046661653967 -922.353915038565 -0.085172035528 -922.361185557060 -0.007270518495 -922.361917754849 -0.000732197789 -922.361969099975 -0.000051345126 -922.361976940463 -0.000007840488 -922.362012762345 -0.000035821881 -922.362016579639 -0.000003817294 -922.362014183740 0.000002395898 -922.362017404421 -0.000003220681 -922.362017498994 -0.000000094573 -922.362017501954 -0.000000002959 -922.362017502129 -0.000000000176 -922.362017502141 -0.000000000012 -922.362017502139 0.000000000002 -922.362017502 18 9.177789301671e+02 -5.361271783040e+03 1.915108368194e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209548 IEndB= 209548 NGot= 402653184 MDV= 402523027 LenX= 402523027 LenY= 402460086 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= 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= 402652520 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= 750000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 6.22D+02 1.99D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.82D+02 2.24D+00. 123 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 7.13D-01 6.71D-02. 123 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 3.73D-04 1.68D-03. 77 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 5.91D-08 1.51D-05. 5 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 5.76D-12 2.14D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.80D-15 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 576 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.444 2.276 190.006 -27.633 5.910 141.220 490.750 -6.820 383.634 -73.470 37.571 247.576 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5343.600S Mon Mar 5 21:27:55 2018 -18.79398 -18.76791 -18.76786 -9.99730 -9.99723 -9.96533 -9.95267 -9.93239 -9.92004 -9.91817 -9.91247 -9.91113 -9.90967 -9.90712 -9.90513 -9.90275 -9.90250 -9.90234 -9.90110 -9.89537 -9.89327 -0.96914 -0.96562 -0.96166 -0.79413 -0.77905 -0.74204 -0.72321 -0.69628 -0.67573 -0.66243 -0.63119 -0.61979 -0.61688 -0.59538 -0.56182 -0.55147 -0.51777 -0.50336 -0.48718 -0.46664 -0.45686 -0.44739 -0.44124 -0.42618 -0.41493 -0.41067 -0.40940 -0.40318 -0.40092 -0.38922 -0.38498 -0.37956 -0.37234 -0.36498 -0.35807 -0.35474 -0.34947 -0.33911 -0.33755 -0.33559 -0.32638 -0.32004 -0.31888 -0.31397 -0.30832 -0.30410 -0.30137 -0.28596 -0.28465 -0.27764 -0.22645 -0.22221 -0.21986 -0.19908 -0.17490 -0.08675 -0.06855 -0.05441 -0.03543 0.02244 0.04240 0.07506 0.08132 0.08505 0.08889 0.09837 0.09973 0.10417 0.10695 0.10837 0.11561 0.12822 0.13311 0.13577 0.13815 0.14544 0.14995 0.15577 0.16339 0.16499 0.17013 0.17361 0.17654 0.17850 0.18044 0.18904 0.19306 0.20019 0.20470 0.20959 0.21326 0.22663 0.22832 0.22931 0.23185 0.23781 0.24815 0.25062 0.26092 0.26584 0.27317 0.28007 0.28306 0.28950 0.29432 0.29997 0.30452 0.30563 0.31010 0.32094 0.33191 0.34007 0.34576 0.34952 0.35839 0.35983 0.36588 0.37156 0.37661 0.38057 0.38431 0.38683 0.39255 0.40226 0.40664 0.41812 0.42113 0.42577 0.43779 0.44353 0.44856 0.45287 0.46267 0.46943 0.47855 0.49043 0.49550 0.50864 0.51099 0.51990 0.52307 0.53856 0.54228 0.55263 0.56079 0.56658 0.57264 0.60483 0.61255 0.63251 0.63867 0.64308 0.65498 0.69522 0.70725 0.72557 0.74246 0.76827 0.77588 0.78843 0.79685 0.79914 0.80059 0.82849 0.84065 0.85018 0.86855 0.87596 0.88756 0.91218 0.92287 0.93916 0.94845 0.96236 0.97603 0.98608 0.99442 1.01038 1.01580 1.03511 1.04521 1.06986 1.07512 1.08016 1.09492 1.09622 1.10885 1.11696 1.13272 1.16326 1.16631 1.18406 1.19736 1.20486 1.21637 1.23579 1.24506 1.26117 1.27009 1.31162 1.38676 1.42248 1.43273 1.47840 1.51000 1.71110 1.75374 1.78881 22.30046 22.40328 22.49807 22.50799 22.51364 22.56011 22.58756 22.59897 22.61721 22.62677 22.64177 22.65675 22.68326 22.69625 22.70334 22.73583 22.79030 22.81992 41.54500 41.55776 41.57020 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 O O C C 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 -0.181743 -0.201829 -0.265033 0.133274 -0.507639 0.096903 0.136143 -0.514084 -0.516205 -0.727701 0.343955 -0.390172 -0.601663 -0.573130 0.107839 0.314425 -0.364180 -0.560756 0.328541 -0.368496 -0.536192 0.236965 0.240039 0.262119 0.252243 0.261928 0.263352 0.242873 0.221653 0.241241 0.231023 0.265252 0.234914 0.227029 0.238023 0.238196 0.252356 0.249968 0.221741 0.221153 0.245676 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 O O O C C C C C C C C C C C C C C C C C C -0.181743 -0.201829 -0.265033 0.133274 -0.030636 0.096903 0.136143 0.000278 0.009076 -0.021934 0.343955 -0.159149 -0.101496 -0.108079 0.107839 0.314425 -0.125984 -0.308400 0.328541 -0.118529 0.152378 0.00000 -6.87412609e-01 5.25099896e-01 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531.6342 543.2941 550.6421 563.6406 574.2723 576.3493 634.6427 646.6694 660.3053 706.3517 733.1989 737.7448 787.9507 796.7568 815.4743 831.9753 856.7007 861.0864 897.4013 909.8156 921.4993 958.6189 970.3138 981.5326 995.7585 1001.8435 1008.7862 1017.6845 1025.3378 1054.9398 1066.6937 1093.5795 1094.1199 1111.5453 1147.0051 1150.3727 1153.0525 1157.0563 1159.4084 1176.9360 1194.7429 1216.5506 1222.7937 1251.1735 1251.4301 1254.6634 1276.3302 1282.6555 1295.5808 1296.6888 1312.4328 1338.6445 1377.4827 1387.5999 1425.6330 1427.6738 1436.6125 1444.8505 1446.7928 1454.3897 1465.7319 1465.9051 1471.3349 1472.5954 1473.5653 1485.7057 1588.7119 1615.2100 1632.7260 1672.2866 1677.0376 2958.4661 2982.0404 2984.5160 2985.6539 2991.9017 2996.5583 2999.6949 3037.5076 3045.8172 3053.6130 3063.5617 3071.2821 3081.9354 3084.1272 3085.9081 3099.0419 3124.1677 3131.9437 3147.7381 3167.6997 4.4882 4.0972 4.7678 4.3186 4.9078 2.1327 2.1985 5.1003 3.6880 3.2318 2.2332 3.7305 1.1685 3.2688 2.1805 1.7017 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