Gaussian 09 GINC-KIMIK2034 CBGUSER 000249279 EM64L-G09RevD.01 3-Feb-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 256.21339999999987 0 1 AuxInfo=1/0/N:16,13,14,11,8,9,21,19,20,17,18,6,7,12,5,15,3,4,10,2,1/E:(2,3)(5,6)(8,9)(10,11)(12,13)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:45O1C3C3C3C3C3C3CCC3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s4s5;s3;s4;s1s2;s5;s10;s8;s9;s12;s11;s15;s15;s17;s18;s19s20;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22747.inp" -scrdir="/scratch/" chk=000249279.chk nprocshared=4 mem=7GB #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 000249279 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 3 4 4 5 5 5 6 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 10 3 4 10 6 8 7 9 6 7 11 22 23 13 24 25 14 26 27 12 16 28 29 15 30 31 32 33 34 35 36 37 17 18 38 39 40 19 41 20 42 21 43 21 44 45 1.2102 1.4073 1.4069 1.4934 1.3999 1.5078 1.4015 1.5062 1.402 1.4007 1.5065 1.0874 1.0877 1.5281 1.1088 1.1098 1.528 1.1092 1.1118 1.5252 1.5283 1.1094 1.1095 1.5025 1.1135 1.109 1.0966 1.0948 1.1014 1.1016 1.095 1.0958 1.4045 1.4025 1.0971 1.0972 1.0953 1.3955 1.093 1.3983 1.0878 1.3997 1.0891 1.3977 1.0888 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 3 3 4 2 2 6 2 2 7 6 6 7 3 3 5 4 4 5 3 3 3 13 13 24 4 4 4 14 14 26 1 1 2 5 5 5 16 16 28 10 10 10 15 15 30 8 8 8 32 32 33 9 9 9 35 35 36 12 12 17 11 11 11 38 38 39 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 10 10 6 8 8 7 9 9 7 11 11 5 22 22 5 23 23 13 24 25 24 25 25 14 26 27 26 27 27 2 12 12 16 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 38 39 40 39 40 40 19 41 41 20 42 42 21 43 43 21 44 44 20 45 45 120.252 119.7101 120.0201 119.6188 120.9627 119.4164 119.4582 121.1217 119.4185 119.7604 120.0904 120.1474 120.3843 119.8529 119.7569 120.5097 119.6905 119.794 110.8403 110.6793 110.5644 110.0374 109.6073 104.9544 110.8394 110.7057 110.6687 109.7366 109.9027 104.8246 123.2293 121.4075 115.3506 110.7635 110.4691 110.4472 109.8853 109.8725 105.266 111.6384 108.6713 110.532 108.9929 111.1482 105.6389 111.4499 111.3945 111.5113 107.8331 106.8193 107.6062 111.3196 111.2061 111.5887 107.471 107.0873 107.9583 120.0134 120.2137 119.7689 111.4008 111.3844 111.2642 107.1135 107.7429 107.7305 120.0129 119.5285 120.4544 119.8963 120.3289 119.7747 120.214 119.8092 119.9768 120.294 119.7351 119.9709 119.8132 120.057 120.1298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 10 3 3 10 10 3 3 4 4 2 2 8 8 2 2 2 6 6 6 2 2 9 9 2 2 2 7 7 7 7 7 11 11 6 6 11 11 6 6 6 7 7 7 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 1 1 1 2 2 2 5 5 5 28 28 28 29 29 29 10 10 30 30 31 31 12 12 18 18 12 12 17 17 15 15 41 41 15 15 42 42 17 17 43 43 18 18 44 44 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 3 4 4 4 4 10 10 10 10 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 6 6 6 6 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 8 6 8 7 9 7 9 1 12 1 12 5 22 5 22 13 24 25 13 24 25 5 23 5 23 14 26 27 14 26 27 3 22 3 22 4 23 4 23 16 28 29 16 28 29 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 30 31 15 30 31 38 39 40 38 39 40 38 39 40 17 18 17 18 17 18 19 41 19 41 20 42 20 42 21 43 21 43 21 44 21 44 20 45 20 45 19 45 19 45 -1.4248 178.0446 -179.8895 -0.4201 1.4953 -178.0395 179.9552 0.4204 91.4123 -87.3117 -87.0561 94.2199 0.5339 179.6526 -178.9437 0.175 -78.0817 44.2997 160.1614 101.3887 -136.2299 -20.3681 -0.6794 -179.7987 178.8635 -0.2559 78.6962 -159.2873 -43.506 -100.8388 21.1777 136.959 0.2771 -178.8425 179.795 0.6754 -0.2033 178.9151 -179.721 -0.6025 -89.7502 32.2418 148.289 89.7659 -148.2422 -32.195 -60.1615 179.3531 59.1147 177.0842 56.5988 -63.6396 62.1547 -58.3308 -178.5691 -59.4504 -179.2596 60.1298 177.9683 58.1591 -62.4514 63.1975 -56.6117 -177.2223 72.5173 -47.7231 -163.2167 -108.7333 131.0263 15.5327 59.7863 -59.7445 -179.9656 -62.5468 177.9224 57.7013 -177.9168 62.5524 -57.6688 -55.8855 124.841 64.1661 -115.1074 -179.8049 0.9216 -179.0747 1.6657 0.2021 -179.0575 178.9878 -0.9351 -0.2875 179.7896 0.0192 -179.9849 179.2719 -0.7323 0.1526 -179.8379 -179.9241 0.0854 -0.155 179.8597 179.8492 -0.1361 0.0689 -179.9458 -179.9407 0.0446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 76758 LenC2= 13605 LenP2D= 43071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.28D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00314 0.00380 0.00393 0.00403 0.00477 0.00625 0.00680 0.00978 0.01506 0.01517 0.01534 0.01688 0.02026 0.02047 0.02063 0.02080 0.02081 0.02089 0.02102 0.02104 0.02111 0.02115 0.02125 0.02163 0.02259 0.02586 0.03991 0.04171 0.04402 0.04492 0.05270 0.05390 0.05507 0.05520 0.05544 0.05570 0.05577 0.05588 0.05595 0.05674 0.06449 0.09107 0.09258 0.09297 0.09442 0.12753 0.12800 0.12909 0.13048 0.15162 0.15898 0.15949 0.15981 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16002 0.16005 0.16008 0.16014 0.16050 0.16122 0.20991 0.21466 0.21834 0.21974 0.22001 0.22048 0.23159 0.23387 0.23553 0.23663 0.24682 0.24763 0.24928 0.25013 0.25088 0.27462 0.29164 0.29594 0.29677 0.30268 0.30683 0.31665 0.31783 0.32016 0.32189 0.32378 0.32613 0.32632 0.32648 0.32659 0.32720 0.32722 0.33497 0.33544 0.34001 0.34011 0.34040 0.34124 0.34196 0.34229 0.34259 0.34350 0.34444 0.34792 0.34926 0.34979 0.35038 0.35082 0.35105 0.35280 0.41575 0.41715 0.42316 0.43625 0.45186 0.45403 0.45516 0.45649 0.45880 0.46122 0.46622 0.50865 0.86705 RFO step: Lambda=-2.85787409D-08. 1 2 3 0.00183588 0.00000134 0.00000000 0.00000080 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 2.38645 2.69979 2.69951 2.85456 2.67238 2.88299 2.67576 2.88125 2.67509 2.67313 2.87574 2.07554 2.07532 2.93733 2.08911 2.09084 2.93455 2.09191 2.08802 2.92407 2.93500 2.09187 2.09150 2.89069 2.08907 2.08298 2.08777 2.08910 2.08732 2.08494 2.08931 2.08938 2.68185 2.67908 2.08831 2.08814 2.08916 2.66872 2.07109 2.67190 2.07274 2.67431 2.07091 2.67169 2.07099 2.07073 2.10300 2.09649 2.08365 2.07398 2.12971 2.07535 2.06750 2.13961 2.07606 2.06036 2.10991 2.11232 2.12771 2.07244 2.08301 2.13320 2.06912 2.08086 1.95039 1.94742 1.90935 1.89107 1.90312 1.85985 1.95754 1.90107 1.93836 1.90512 1.89812 1.86091 2.13271 2.09146 2.05691 1.95879 1.91770 1.91789 1.90064 1.90109 1.86523 1.91150 1.87898 1.92842 1.92164 1.91322 1.90987 1.93367 1.93341 1.93579 1.88910 1.88099 1.88911 1.92171 1.92857 1.93815 1.89341 1.89272 1.88813 2.09917 2.10740 2.07645 1.93528 1.93524 1.93580 1.87848 1.88841 1.88866 2.10276 2.08203 2.09834 2.10449 2.08679 2.09190 2.09875 2.09019 2.09425 2.09682 2.09079 2.09557 2.08706 2.09835 2.09777 -0.02875 3.01398 3.12325 -0.11721 0.04037 -3.09488 -3.11155 0.03639 1.98535 -1.22612 -1.14596 1.92576 0.00303 3.13680 -3.04282 0.09095 -1.44552 0.67479 2.72836 1.59713 -2.56574 -0.51217 -0.02722 3.11053 3.10827 -0.03717 1.59906 -2.57330 -0.52894 -1.53617 0.57466 2.61902 0.01014 -3.12358 3.11511 -0.01861 0.00228 -3.13545 -3.10263 0.04283 -1.53913 0.57831 2.62590 1.56474 -2.60100 -0.55342 -1.03556 -3.13236 1.05261 3.09505 0.99826 -1.09995 1.07736 -1.01943 -3.11765 -1.09362 3.09828 1.00295 3.08108 0.98979 -1.10555 1.05719 -1.03410 -3.12944 1.39714 -0.69211 -2.77682 -1.67630 2.51765 0.43294 1.04290 -1.04283 3.14149 -1.08430 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0.00008 0.00003 0.00002 0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00003 0.00025 0.00002 0.00030 -0.00001 0.00009 -0.00007 0.00003 -0.00026 -0.00024 -0.00020 -0.00018 0.00009 0.00014 -0.00018 -0.00013 0.00097 0.00108 0.00103 0.00124 0.00136 0.00130 0.00000 0.00018 -0.00009 0.00009 0.00009 0.00006 0.00011 0.00019 0.00016 0.00020 -0.00010 -0.00015 -0.00012 -0.00018 0.00005 -0.00013 0.00008 -0.00011 0.00143 0.00143 0.00144 0.00140 0.00140 0.00141 0.00011 0.00018 0.00013 0.00001 0.00008 0.00003 0.00003 0.00010 0.00005 -0.00006 -0.00007 -0.00010 -0.00003 -0.00004 -0.00008 -0.00007 -0.00008 -0.00011 -0.00079 -0.00074 -0.00071 -0.00081 -0.00076 -0.00073 -0.00011 -0.00011 -0.00012 -0.00011 -0.00011 -0.00012 -0.00013 -0.00014 -0.00014 0.00041 0.00034 0.00045 0.00038 0.00035 0.00028 0.00001 -0.00001 0.00008 0.00006 -0.00004 0.00000 -0.00011 -0.00007 -0.00003 -0.00001 -0.00001 0.00001 0.00009 0.00005 0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 0.00001 0.00003 0.00000 0.00012 -0.00011 0.00000 -0.00005 -0.00007 0.00003 -0.00008 0.00004 -0.00008 -0.00003 -0.00001 -0.00001 0.00008 0.00001 -0.00001 0.00015 -0.00001 -0.00001 -0.00006 0.00006 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00023 0.00022 -0.00004 0.00000 0.00006 0.00003 -0.00009 0.00007 0.00003 -0.00006 0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00004 -0.00002 0.00001 0.00007 0.00000 0.00005 -0.00008 -0.00007 -0.00009 0.00012 0.00003 -0.00008 0.00003 -0.00001 -0.00008 0.00000 0.00009 -0.00002 0.00005 0.00002 -0.00004 -0.00002 0.00000 0.00021 0.00004 -0.00004 -0.00017 0.00003 -0.00008 -0.00008 -0.00003 0.00006 0.00003 0.00001 0.00002 -0.00004 0.00002 -0.00006 0.00004 0.00001 0.00002 -0.00006 0.00005 0.00001 -0.00003 -0.00003 -0.00001 0.00003 0.00001 0.00004 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00004 -0.00015 0.00004 0.00014 0.00033 0.00015 0.00026 -0.00015 -0.00003 -0.00047 -0.00026 -0.00018 0.00003 0.00009 0.00007 -0.00009 -0.00011 0.00142 0.00155 0.00151 0.00161 0.00173 0.00169 -0.00007 0.00006 -0.00018 -0.00004 0.00021 0.00014 0.00022 0.00032 0.00025 0.00033 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00013 0.00002 -0.00011 0.00177 0.00175 0.00179 0.00176 0.00173 0.00178 0.00037 0.00041 0.00037 0.00023 0.00027 0.00023 0.00033 0.00037 0.00032 -0.00024 -0.00028 -0.00028 -0.00028 -0.00032 -0.00032 -0.00024 -0.00028 -0.00029 -0.00072 -0.00065 -0.00056 -0.00092 -0.00086 -0.00077 -0.00022 -0.00021 -0.00023 -0.00024 -0.00024 -0.00025 -0.00021 -0.00021 -0.00022 0.00055 0.00071 0.00062 0.00078 0.00044 0.00060 0.00022 0.00022 0.00007 0.00007 -0.00022 -0.00019 -0.00006 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00003 2.38646 2.69991 2.69940 2.85457 2.67233 2.88292 2.67579 2.88117 2.67512 2.67305 2.87572 2.07553 2.07531 2.93742 2.08912 2.09084 2.93471 2.09189 2.08802 2.92400 2.93507 2.09188 2.09149 2.89069 2.08907 2.08300 2.08776 2.08909 2.08730 2.08493 2.08929 2.08936 2.68186 2.67905 2.08830 2.08812 2.08915 2.66870 2.07109 2.67188 2.07274 2.67430 2.07090 2.67168 2.07098 2.07072 2.10301 2.09626 2.08387 2.07394 2.12970 2.07541 2.06753 2.13952 2.07612 2.06039 2.10984 2.11235 2.12771 2.07246 2.08299 2.13317 2.06916 2.08085 1.95041 1.94749 1.90935 1.89112 1.90304 1.85978 1.95744 1.90120 1.93839 1.90505 1.89815 1.86090 2.13264 2.09145 2.05700 1.95877 1.91775 1.91792 1.90060 1.90107 1.86523 1.91171 1.87902 1.92839 1.92146 1.91325 1.90979 1.93358 1.93338 1.93584 1.88912 1.88100 1.88913 1.92167 1.92860 1.93809 1.89345 1.89273 1.88815 2.09911 2.10745 2.07647 1.93525 1.93521 1.93578 1.87851 1.88843 1.88869 2.10277 2.08201 2.09835 2.10447 2.08679 2.09193 2.09872 2.09020 2.09427 2.09684 2.09079 2.09555 2.08707 2.09839 2.09773 -0.02890 3.01402 3.12338 -0.11689 0.04052 -3.09462 -3.11169 0.03635 1.98488 -1.22637 -1.14614 1.92580 0.00312 3.13686 -3.04291 0.09084 -1.44410 0.67634 2.72987 1.59873 -2.56401 -0.51048 -0.02730 3.11060 3.10808 -0.03721 1.59927 -2.57316 -0.52872 -1.53584 0.57491 2.61935 0.01013 -3.12357 3.11508 -0.01863 0.00229 -3.13558 -3.10260 0.04272 -1.53735 0.58006 2.62770 1.56650 -2.59927 -0.55164 -1.03519 -3.13195 1.05298 3.09529 0.99853 -1.09972 1.07769 -1.01907 -3.11732 -1.09385 3.09801 1.00266 3.08080 0.98947 -1.10587 1.05695 -1.03438 -3.12972 1.39642 -0.69276 -2.77738 -1.67722 2.51679 0.43217 1.04269 -1.04304 3.14126 -1.08454 3.11292 1.01403 -3.11273 1.08473 -1.01415 -1.28202 1.84047 0.78092 -2.37977 2.88262 -0.27806 3.13122 0.00050 0.00839 -3.12233 -3.13104 0.01192 -0.00830 3.13466 -0.00281 3.13698 3.12781 -0.01559 0.00262 -3.13698 -3.14034 0.00324 -0.00297 3.13863 3.14043 -0.00114 0.00307 -3.13854 -3.14052 0.00105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.007333 0.001836 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.122580e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 3 4 4 5 5 5 6 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 10 3 4 10 6 8 7 9 6 7 11 22 23 13 24 25 14 26 27 12 16 28 29 15 30 31 32 33 34 35 36 37 17 18 38 39 40 19 41 20 42 21 43 21 44 45 1.2629 1.4287 1.4285 1.5106 1.4142 1.5256 1.4159 1.5247 1.4156 1.4146 1.5218 1.0983 1.0982 1.5544 1.1055 1.1064 1.5529 1.107 1.1049 1.5473 1.5531 1.107 1.1068 1.5297 1.1055 1.1023 1.1048 1.1055 1.1046 1.1033 1.1056 1.1057 1.4192 1.4177 1.1051 1.105 1.1055 1.4122 1.096 1.4139 1.0968 1.4152 1.0959 1.4138 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 3 3 4 2 2 6 2 2 7 6 6 7 3 3 5 4 4 5 3 3 3 13 13 24 4 4 4 14 14 26 1 1 2 5 5 5 16 16 28 10 10 10 15 15 30 8 8 8 32 32 33 9 9 9 35 35 36 12 12 17 11 11 11 38 38 39 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 10 10 6 8 8 7 9 9 7 11 11 5 22 22 5 23 23 13 24 25 24 25 25 14 26 27 26 27 27 2 12 12 16 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 38 39 40 39 40 40 19 41 41 20 42 42 21 43 43 21 44 44 20 45 45 120.493 120.1198 119.3845 118.8302 122.0232 118.9089 118.4591 122.5906 118.9493 118.0501 120.8888 121.0271 121.9087 118.7422 119.3477 122.2232 118.5518 119.2246 111.7493 111.5787 109.3978 108.35 109.0406 106.5614 112.1585 108.9236 111.0598 109.1556 108.7544 106.6221 122.1954 119.8316 117.8524 112.2303 109.8763 109.8872 108.8985 108.9246 106.8699 109.5207 107.6577 110.4905 110.1017 109.6194 109.4273 110.7909 110.776 110.9125 108.2372 107.7726 108.2379 110.1058 110.4991 111.0478 108.4845 108.4446 108.1819 120.2739 120.7452 118.972 110.8834 110.8812 110.9131 107.6288 108.1981 108.212 120.4794 119.2915 120.2262 120.5786 119.5642 119.8572 120.2493 119.7592 119.9914 120.1389 119.7934 120.0676 119.5799 120.2267 120.1934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 10 10 3 3 10 10 3 3 4 4 2 2 8 8 2 2 2 6 6 6 2 2 9 9 2 2 2 7 7 7 7 7 11 11 6 6 11 11 6 6 6 7 7 7 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 1 1 1 2 2 2 5 5 5 28 28 28 29 29 29 10 10 30 30 31 31 12 12 18 18 12 12 17 17 15 15 41 41 15 15 42 42 17 17 43 43 18 18 44 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 3 4 4 4 4 10 10 10 10 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 6 6 6 6 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 8 6 8 7 9 7 9 1 12 1 12 5 22 5 22 13 24 25 13 24 25 5 23 5 23 14 26 27 14 26 27 3 22 3 22 4 23 4 23 16 28 29 16 28 29 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 30 31 15 30 31 38 39 40 38 39 40 38 39 40 17 18 17 18 17 18 19 41 19 41 20 42 20 42 21 43 21 43 21 44 21 44 20 45 20 45 19 45 19 -1.6471 172.6884 178.9489 -6.7157 2.3131 -177.3236 -178.2785 2.0848 113.7522 -70.2512 -65.6584 110.3381 0.1736 179.7252 -174.3408 5.2108 -82.8224 38.6628 156.3235 91.5087 -147.006 -29.3454 -1.5597 178.2204 178.0905 -2.1294 91.6192 -147.4392 -30.3061 -88.0158 32.9258 150.0589 0.5812 -178.9677 178.4824 -1.0665 0.1307 -179.648 -177.7675 2.4539 -88.1856 33.135 150.4531 89.6529 -149.0266 -31.7085 -59.3335 -179.471 60.3103 177.3335 57.1959 -63.0228 61.7282 -58.4093 -178.628 -62.6595 177.5186 57.4646 176.5328 56.7109 -63.3431 60.5724 -59.2495 -179.3035 80.0501 -39.6547 -159.0998 -96.0447 144.2505 24.8054 59.7539 -59.7495 179.9941 -62.1259 178.3706 58.1143 -178.3343 62.1622 -58.0941 -73.4859 105.4109 44.7077 -136.3954 165.1371 -15.9661 179.393 0.0159 0.4767 -178.9003 -179.3827 0.6942 -0.4716 179.6052 -0.159 179.7369 179.2122 -0.8919 0.1484 -179.7372 -179.9287 0.1858 -0.1704 179.8319 179.9339 -0.0638 0.1757 -179.8265 -179.939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 AuxInfo=1/0/N:16,13,14,11,8,9,21,19,20,17,18,6,7,12,5,15,3,4,10,2,1/E:(2,3)(5,6)(8,9)(10,11)(12,13)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:45O1C3C3C3C3C3C3CCC3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s4s5;s3;s4;s1s2;s5;s10;s8;s9;s12;s11;s15;s15;s17;s18;s19s20;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.382396 0.000000 3.274975 1.407257 0.000000 3.250324 1.406922 2.440239 0.000000 5.060309 2.804632 2.431230 2.432980 0.000000 4.545998 2.426432 1.399949 2.808126 1.401984 0.000000 4.529099 2.425529 2.805345 1.401534 1.400660 2.424226 0.000000 3.470341 2.537111 1.507753 3.827761 3.805809 2.511296 4.312842 0.000000 3.425225 2.537475 3.827677 1.506235 3.805262 4.314070 2.511348 5.073440 0.000000 1.210215 1.493432 2.508767 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5.476829 5.834235 3.923797 3.621969 7.616028 2.518964 6.712124 4.924085 1.402486 8.725498 2.428108 0.000000 4.356339 5.452863 6.721773 5.530267 7.885020 7.829401 6.841283 7.152352 4.566081 4.350920 9.278531 3.800353 7.496234 4.725778 2.425088 10.074229 1.395538 2.798924 0.000000 5.360801 5.453986 6.599117 5.358927 7.411637 7.484723 6.425261 7.188572 4.568909 4.779179 8.657243 3.802227 7.988307 5.419911 2.424321 9.735775 2.796831 1.398342 2.420271 0.000000 5.354879 5.963001 7.217345 5.868809 8.131302 8.200425 7.051031 7.763811 4.860886 5.077563 9.435206 4.304807 8.332912 5.334342 2.802436 10.368465 2.423318 2.424992 1.399659 1.397665 0.000000 5.366642 3.412599 2.158181 3.895398 2.158985 1.087377 3.408541 2.707200 5.401191 4.664974 2.720867 5.406448 3.559443 6.095969 6.644242 3.388566 7.584190 7.135552 8.803353 8.423871 9.181090 0.000000 5.340917 3.411267 3.892918 2.158100 2.158421 3.409274 1.087656 5.400289 2.705142 4.668212 2.721489 5.475499 6.095966 3.549684 5.805391 3.390131 6.486355 5.920332 7.192987 6.691168 7.289877 4.305687 0.000000 3.323315 2.760849 2.164149 4.125991 4.519419 3.329011 4.831025 1.108812 5.186306 2.685183 5.813230 2.837553 2.173818 5.797528 4.339804 6.609458 5.199506 5.176517 6.561604 6.545454 7.142100 3.614654 5.901690 0.000000 4.579700 3.430422 2.163480 4.590736 4.014267 2.621863 4.811908 1.109843 5.942615 3.980446 4.994114 4.421033 2.169078 6.557031 5.892663 5.669631 6.794554 6.602646 8.142567 7.985988 8.670125 2.374895 5.878339 1.759639 0.000000 4.533414 3.429116 4.589570 2.163466 4.016706 4.814439 2.626098 5.940951 1.109228 3.985823 4.997957 4.548278 6.552249 2.170230 4.288646 5.676354 4.694405 4.334590 5.106542 4.780806 5.149895 5.880500 2.379093 6.085499 6.716116 0.000000 3.264370 2.758665 4.125245 2.164920 4.524191 4.834679 3.334895 5.182717 1.111759 2.686790 5.819719 2.988697 5.781870 2.174257 2.563321 6.613634 2.976299 2.864389 3.573480 3.482744 3.799233 5.905415 3.620413 5.055056 6.087743 1.759957 0.000000 7.087387 4.812268 4.050559 4.552696 2.160849 2.676813 3.381896 5.046941 5.866357 6.278707 1.109406 6.945619 5.939997 6.725858 7.878851 2.172505 8.881493 8.029489 9.895843 9.144178 10.018658 2.480117 3.707404 5.817863 4.771721 5.885671 6.546427 0.000000 7.079575 4.812144 4.550635 4.052348 2.160645 3.382652 2.676552 5.866588 5.046313 6.279995 1.109503 6.968266 6.731599 5.931065 7.603135 2.172413 8.518325 7.614822 9.348051 8.538243 9.360904 3.707332 2.480310 6.539602 5.883433 4.774805 5.826265 1.763510 0.000000 2.650594 3.340560 3.887849 4.409271 5.954689 5.217478 5.614400 3.607632 4.694734 2.157210 7.416256 1.113494 4.162203 5.252086 2.141552 8.307735 2.839586 3.204438 4.139929 4.398392 4.775972 5.877828 6.494219 2.708364 4.452302 5.628752 4.033990 7.668292 7.869821 0.000000 3.267396 2.592306 3.120719 3.427148 4.748566 4.195486 4.426029 3.340511 3.917615 2.177782 6.126959 1.109020 4.418251 4.930965 2.165563 7.223648 3.442606 2.614458 4.590197 4.010302 4.818750 4.919333 5.265067 2.626752 4.025960 4.654271 3.326394 6.335543 6.449003 1.770756 0.000000 3.987976 3.639616 2.770315 4.676031 4.414911 3.292050 4.993747 2.182420 5.853816 4.034153 5.417129 5.137369 1.096579 5.860516 6.469768 5.463521 6.924863 7.507436 8.270494 8.764924 9.105084 3.278207 5.982811 3.095448 2.536688 6.748808 6.239733 5.563707 6.419598 5.170443 5.256623 0.000000 3.997432 4.214150 3.459401 5.520450 5.629859 4.355922 6.112697 2.180348 6.576226 4.085831 6.758567 4.792147 1.094757 6.668983 6.198697 7.045289 6.638758 7.301547 8.027823 8.584355 8.905908 4.328515 7.169418 2.505759 2.510443 7.568045 6.676014 6.784665 7.707823 4.449841 4.959392 1.770951 0.000000 2.422351 3.003850 2.765121 4.205380 4.870025 3.874345 4.999000 2.186862 5.066513 2.750650 6.173247 3.856574 1.101420 4.972424 5.089677 6.422956 5.358289 6.285876 6.708833 7.470302 7.655595 4.262947 5.991490 2.555751 3.097596 6.104917 5.222234 6.480443 7.018234 3.775324 4.281771 1.764815 1.772303 0.000000 2.386857 3.011957 4.212815 2.763933 4.867570 5.001915 3.870786 5.076826 2.184581 2.773882 6.168325 3.967959 4.973194 1.101639 4.008795 6.414886 3.753141 4.949595 4.530078 5.560509 5.382652 5.994167 4.255047 5.243825 6.112727 3.096638 2.549645 7.015373 6.474141 4.662311 4.675301 5.208338 5.874669 4.128285 0.000000 3.950393 4.218180 5.523576 3.456708 5.625186 6.112950 4.351251 6.581848 2.178125 4.104824 6.751527 4.943026 6.667206 1.094992 4.491375 7.036764 4.125242 5.049732 4.384596 5.262400 4.958782 7.169119 4.319060 6.690385 7.572374 2.508284 2.502424 7.701950 6.775683 5.781330 5.561875 6.879844 7.595385 5.871789 1.771138 0.000000 3.961067 3.647825 4.681990 2.770822 4.409337 4.994888 3.286508 5.863501 2.183536 4.055887 5.407457 5.251395 5.867829 1.095835 5.284249 5.452244 5.223573 5.922841 5.814280 6.449817 6.403451 5.982705 3.266383 6.256447 6.753285 2.541836 3.097336 6.411455 5.551063 6.103507 5.704063 5.826157 6.888218 5.216856 1.767454 1.771949 0.000000 6.797329 5.010944 4.307276 4.782400 2.764809 3.138576 3.758954 5.214533 6.011031 6.386351 2.182369 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5.987277 4.294025 5.256698 5.193302 1.104800 6.144813 6.594177 5.267634 7.436191 7.303478 8.756320 8.645665 9.301137 3.111215 5.953129 3.098071 2.542016 6.852927 6.319698 5.378369 6.273832 5.351786 5.018372 0.000000 4.616840 4.336617 3.509226 5.620531 5.620428 4.332257 6.136945 2.203919 6.740735 4.331215 6.704564 4.804442 1.105503 7.010002 6.324534 6.935965 7.122167 7.169284 8.515482 8.556814 9.157979 4.245310 7.200765 2.501831 2.520724 7.689342 6.789473 6.720272 7.677293 4.624864 4.618924 1.790858 0.000000 3.090885 3.148324 2.818526 4.306492 4.848666 3.836264 5.013628 2.204944 5.238653 3.069836 6.105914 4.013311 1.104560 5.317536 5.411056 6.291774 6.036209 6.376596 7.398118 7.680253 8.130549 4.177053 6.013268 2.541270 3.106508 6.254016 5.326024 6.410057 6.974423 3.977582 4.162487 1.784828 1.790672 0.000000 2.611728 3.280167 4.461361 2.830155 4.882979 5.118355 3.822280 5.395823 2.192419 3.236526 6.110912 4.626984 5.350710 1.103304 4.851232 6.304271 4.812031 5.649330 5.583662 6.320930 6.296317 6.121982 4.109209 5.567768 6.405624 3.098172 2.516980 7.005090 6.364027 5.118033 5.348726 5.552967 6.291341 4.535673 0.000000 3.984506 4.416517 5.711359 3.509185 5.619599 6.190846 4.300467 6.840474 2.199175 4.439206 6.676565 5.570875 7.012893 1.105613 5.311169 6.958295 5.072347 5.830386 5.400031 6.118563 5.921650 7.257256 4.162229 6.960762 7.793224 2.506485 2.515485 7.653363 6.632226 6.188477 6.297961 7.200412 7.982843 6.264005 1.792526 0.000000 4.161104 3.850399 4.857541 2.804882 4.323767 5.028159 3.152533 6.098873 2.206185 4.405625 5.222964 5.771638 6.184255 1.105654 5.888172 5.285441 6.035097 6.336034 6.611283 6.888161 7.020716 6.023445 2.995886 6.493803 6.950033 2.557556 3.103659 6.253973 5.271193 6.473914 6.279662 6.124978 7.235828 5.577517 1.792110 1.791014 0.000000 6.999380 5.096296 4.379812 4.869286 2.819511 3.196333 3.830778 5.229089 6.095693 6.496919 2.203880 7.595077 5.300635 6.269880 8.465386 1.105084 9.412298 8.595936 10.371199 9.637598 10.479656 3.042920 4.159973 6.281586 5.199951 6.341683 7.001154 2.543141 3.104973 8.304599 7.296924 4.461592 6.176100 5.679925 6.375408 7.286037 5.599466 0.000000 6.882701 5.095968 4.858044 4.390742 2.819405 3.814132 3.217110 6.044647 5.283271 6.494571 2.203785 7.703609 6.199307 5.313596 8.306496 1.104995 9.103048 8.376195 9.890035 9.226393 9.952204 4.122127 3.095088 6.980548 6.253489 5.323572 6.321896 3.104807 2.543598 8.517018 7.572023 5.510908 7.208594 6.311554 5.660730 6.200681 4.470746 1.783773 0.000000 8.260851 6.214422 5.657559 5.665833 3.511172 4.346912 4.358502 6.693458 6.725913 7.694042 2.204599 8.725265 6.975954 6.978766 9.381547 1.105537 10.340260 9.287341 11.132881 10.163319 11.056156 4.252800 4.280275 7.687094 6.605657 6.678617 7.712236 2.517883 2.518064 9.558550 8.389121 6.204105 7.876243 7.336927 7.333971 7.878274 6.197312 1.790673 1.790758 0.000000 2.873046 4.514914 5.646552 4.993758 7.245128 6.902632 6.389288 5.874917 4.467544 3.147846 8.736863 2.750904 6.333034 4.952066 2.176503 9.537620 1.095974 3.435583 2.180338 3.920435 3.445578 7.794474 6.967270 5.167786 6.821531 5.195174 3.444284 9.257387 8.986701 2.621289 3.793425 7.206506 6.799371 5.647886 4.560782 5.033506 6.021973 9.539606 9.276161 10.600672 0.000000 4.738178 3.797870 4.363180 4.118900 5.315186 5.076712 4.860776 4.943793 4.405879 3.677238 6.520715 2.764555 6.289251 5.860747 2.178863 7.846804 3.438553 1.096849 3.919165 2.178614 3.442959 5.798316 5.442956 4.427088 5.337476 4.576449 3.836240 6.685123 6.579828 3.662388 2.404796 6.970539 6.893396 6.285675 6.040945 6.336596 6.560543 8.067932 7.980692 8.711168 4.341826 0.000000 5.075291 6.295233 7.548339 6.330971 8.664875 8.619306 7.595835 8.034614 5.383582 5.224276 10.039628 4.732021 8.674469 5.942544 3.448059 10.961063 2.175241 3.918190 1.095877 3.439029 2.180402 9.586982 7.885695 7.358085 8.907778 5.674682 4.305870 10.614591 10.031659 4.857313 5.576938 9.485127 9.216394 8.027028 5.929222 5.618093 7.026073 11.175545 10.621537 11.951705 2.507948 5.015036 0.000000 6.317784 5.795305 6.635954 5.656942 7.119300 7.231071 6.352787 7.376275 5.323371 5.555207 8.172383 4.738531 8.638112 6.710495 3.449121 9.514740 3.920442 2.177158 3.439802 1.095919 2.180008 8.039730 6.565504 6.855045 7.824589 5.103425 4.618028 8.453868 7.935048 5.490421 4.740689 9.301444 9.282749 8.483841 7.124194 6.802759 7.483600 9.938184 9.499439 10.300733 5.016334 2.504500 4.347483 0.000000 6.456330 6.805867 7.947554 6.608961 8.617357 8.758975 7.584632 8.639422 5.763334 6.153155 9.803105 5.470400 9.625976 6.754004 3.940768 10.955315 3.444965 3.444270 2.182849 2.181244 1.095782 9.694024 7.714246 8.026121 9.318796 5.634968 4.828443 10.278270 9.580889 5.944334 5.936286 10.364436 10.251278 9.199014 7.085239 6.485807 7.699746 11.352914 10.723590 11.823620 4.351721 4.348600 2.514623 2.513968 0.000000 0.4713958 0.1869444 0.1677176 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= 249 249 249 249 249 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 76758 LenC2= 13598 LenP2D= 42788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.53D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 250 250 250 250 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -850.136075162217 -850.246833817624 -0.110758655408 -850.479330338149 -0.232496520524 -849.374282957376 1.105047380773 -850.445662360473 -1.071379403098 -850.582364191724 -0.136701831251 -850.583109575090 -0.000745383366 -850.583472915614 -0.000363340524 -850.583513067538 -0.000040151925 -850.583463058315 0.000050009223 -850.583462738623 0.000000319692 -850.583463542630 -0.000000804007 -850.583463630387 -0.000000087757 -850.583463671493 -0.000000041106 -850.583463673558 -0.000000002065 -850.583463673542 0.000000000015 -850.583463673602 -0.000000000060 -850.583463674 17 8.471140445223e+02 -5.259319052360e+03 1.920198844187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.76063244e-01 -2.29199256e-01 -8.07918497e-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 42 43 44 45 8 6 6 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 1 1 1 1 0.018996839 0.017173811 0.071898834 -0.006182537 -0.003348179 0.003031298 -0.000102737 0.009685680 -0.006599377 0.003622200 -0.010394223 -0.001871630 -0.009930927 -0.003829860 -0.007931284 0.000956211 -0.003188534 0.001784625 0.000094937 0.003216364 0.000845929 0.001475508 0.005246375 -0.009051580 0.008534450 -0.006457608 -0.007581600 -0.013872168 -0.008839551 -0.065336979 -0.001871676 -0.002833733 -0.010733285 -0.000437839 0.016699674 -0.014098208 0.003195191 0.004221076 0.009953243 0.004282089 0.001877716 0.010134990 -0.001278256 0.003269918 -0.002825899 -0.006932902 -0.001218120 0.004290575 -0.000522125 0.005553228 0.007738560 -0.001496640 -0.000355000 -0.003939588 0.005566588 -0.001566052 0.008452972 0.001858572 -0.006579992 -0.008843934 0.007603444 -0.007190535 0.000776763 -0.003704261 0.004463450 -0.003082000 -0.000552946 -0.006284618 -0.000817874 0.001117769 0.000319134 0.001776433 0.000060912 -0.002195337 0.001554984 -0.001886539 0.001879177 0.000683969 -0.002570488 -0.000002233 0.003251132 0.000160274 0.000744841 0.002078913 0.000304039 0.000365251 0.002211380 -0.001583484 -0.001999138 0.003674702 0.000845067 -0.002786649 0.003579788 -0.005728759 -0.000789718 0.000898018 0.001108124 0.007370725 -0.000300019 0.000729391 -0.000277003 0.000446720 0.000045479 0.000720595 0.000297659 0.004513231 -0.005244933 0.002137221 -0.005983638 -0.002046762 0.001604627 -0.000063661 0.005164664 0.001610356 0.002428533 -0.003373425 0.003339123 -0.006601766 -0.002214427 -0.001498771 -0.000093106 0.001107922 0.000776924 -0.003672095 0.001345813 -0.004305848 0.002608645 -0.000480945 0.003784358 0.000980743 -0.003031156 -0.003849239 0.003980314 -0.003897682 0.000053019 0.071898834 0.009866962 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -850.598157885994 -850.598200336532 -0.000042450538 -850.598200208275 0.000000128257 -850.598200494531 -0.000000286256 -850.598200534339 -0.000000039809 -850.598200542332 -0.000000007993 -850.598200542869 -0.000000000537 -850.598200542890 -0.000000000021 -850.598200542911 -0.000000000022 -850.598200543 9 8.460272004090e+02 -5.212119177739e+03 1.897290040216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 V V V V -18.759040 -9.993513 -9.921718 -9.917140 -9.914827 -9.911970 -9.910654 -9.910501 -9.907546 -9.906811 -9.906570 -9.906485 -9.903135 -9.902974 -9.900175 -9.898197 -9.896649 -9.889596 -9.886545 -9.884393 -9.870866 -0.953498 -0.787132 -0.779293 -0.727911 -0.719957 -0.710442 -0.675640 -0.674242 -0.662644 -0.642976 -0.634033 -0.583237 -0.569643 -0.557915 -0.546497 -0.535896 -0.517124 -0.505928 -0.483588 -0.461246 -0.441765 -0.434339 -0.416850 -0.408775 -0.401763 -0.392193 -0.389398 -0.387020 -0.378003 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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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13255 0.85911 0.97560 0.88356 1.28413 0.99897 1.07958 0.41071 0.35873 0.21877 1.17431 0.81371 0.74575 0.49054 0.87625 0.91023 0.82958 0.01218 -0.06289 0.15648 1.17441 0.81381 0.75419 0.42197 0.89309 0.89917 0.78164 -0.09086 -0.16621 0.12668 1.17443 0.81376 0.75560 0.43924 0.88555 0.89764 0.78369 -0.06605 -0.19944 0.13367 1.17443 0.81394 0.75884 0.38526 0.88208 0.91153 0.77971 -0.10107 -0.23540 0.10166 1.17435 0.81391 0.74578 0.59174 0.89594 0.91616 0.81386 0.21226 0.19933 0.26862 1.17435 0.81391 0.74610 0.59294 0.89055 0.92484 0.80963 0.16434 0.26441 0.25058 1.17425 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0.208244 0.209960 0.244440 0.222072 0.221538 0.216071 0.242943 0.259455 0.213181 0.210973 0.222704 0.224463 0.216914 0.258961 0.233363 0.226517 0.225453 0.228123 0.00000 -4.51417898e-01 -1.31805587e-01 -9.33719102e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1474 -0.3350 -2.3733 2.6573 -117.2707 -117.5518 -130.7640 -3.6930 2.5601 -2.1710 4.5915 4.3104 -8.9018 -3.6930 2.5601 -2.1710 16.7728 6.0774 -30.2622 13.0890 -29.0631 0.1958 13.0002 -12.5272 -11.7905 7.1846 -6265.0373 -2108.4304 -1226.1940 161.4498 249.9732 270.2623 -23.3193 58.5315 -28.3912 -1337.4354 -1274.8104 -556.2370 14.6227 7.8398 61.2584 0 -850.5982005 4.86E-9 1.484E-5 3.4136531,3.2046482,-6.6183014,-2.7456658,1.903338,-1.6140771 C01 [X(C20H24O1)] -0.4514179 -0.1318056 -0.9337191 @ 0.000001432 -0.000003956 0.000031105 0.000034896 -0.000062169 0.000034899 -0.000031389 0.000032358 -0.000012595 0.000006170 0.000035687 0.000003721 0.000006567 -0.000044200 0.000010737 0.000014517 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-0.000001114 0.000001317 -0.000013823 -0.000004771 0.000004756 -0.000003123 -0.000003843 0.000006622 -0.000001044 -0.000004542 0.000004244 0.000006514 -0.000005072 0.000006330 0.000002180 0.000000529 0.000001261 -0.000008589 0.000002192 -0.000002430 -0.000004883 0.000000593 -0.000001443 -0.000008069 -0.000004704 0.000003660 0.000006142 0.000000084 -0.000004345 0.000002615 -0.000001366 0.000004575 0.000011455 0.000004898 -0.000004953 0.000007699 0.000002081 -0.000001074 0.000008022 256.21339999999987 AuxInfo=1/0/N:16,13,14,11,8,9,21,19,20,17,18,6,7,12,5,15,3,4,10,2,1/E:(2,3)(5,6)(8,9)(10,11)(12,13)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:45O1C3C3C3C3C3C3CCC3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s4s5;s3;s4;s1s2;s5;s10;s8;s9;s12;s11;s15;s15;s17;s18;s19s20;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000249279 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.21339999999987 0 1 AuxInfo=1/0/N:16,13,14,11,8,9,21,19,20,17,18,6,7,12,5,15,3,4,10,2,1/E:(2,3)(5,6)(8,9)(10,11)(12,13)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:45O1C3C3C3C3C3C3CCC3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s4s5;s3;s4;s1s2;s5;s10;s8;s9;s12;s11;s15;s15;s17;s18;s19s20;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21982.inp" -scrdir="/scratch/" chk=000249279-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000249279 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000068 0.084637 0.025852 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.545254e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1618.2037281377 258 600 258 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 AuxInfo=1/0/N:16,13,14,11,8,9,21,19,20,17,18,6,7,12,5,15,3,4,10,2,1/E:(2,3)(5,6)(8,9)(10,11)(12,13)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:45O1C3C3C3C3C3C3CCC3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s4s5;s3;s4;s1s2;s5;s10;s8;s9;s12;s11;s15;s15;s17;s18;s19s20;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.430932 0.000000 3.484977 1.428668 0.000000 3.148713 1.428521 2.480522 0.000000 5.153958 2.851765 2.473868 2.478286 0.000000 4.720560 2.447338 1.414164 2.835713 1.415594 0.000000 4.485546 2.444046 2.828695 1.415950 1.414558 2.426552 0.000000 3.816548 2.584587 1.525611 3.888866 3.851124 2.532442 4.349661 0.000000 3.191234 2.590694 3.895407 1.524691 3.855030 4.359266 2.533683 5.170398 0.000000 1.262857 1.510569 2.547318 2.537735 4.362216 3.835095 3.827340 2.999559 2.991499 0.000000 6.646442 4.373316 3.866520 3.870796 1.521778 2.555690 2.556544 5.081768 5.085176 5.883842 0.000000 2.435822 2.619185 3.310763 3.635322 5.256943 4.603796 4.832474 3.405393 4.011145 1.547349 6.742381 0.000000 3.914904 3.359945 2.549697 4.575004 4.601365 3.386494 5.061359 1.554371 5.733253 3.572089 5.743962 4.298842 0.000000 3.354860 3.450856 4.676809 2.553864 4.611854 5.126740 3.361033 5.835144 1.552899 3.682559 5.728730 4.963568 6.005243 0.000000 3.154580 3.450928 4.422867 3.971168 5.891247 5.543865 5.191733 4.817499 3.863755 2.513176 7.325668 1.529688 5.763990 4.958096 0.000000 7.160101 5.147979 4.632667 4.641927 2.552731 3.387570 3.401808 5.716328 5.754532 6.613731 1.553138 7.688705 5.988412 6.008778 8.379659 0.000000 3.306125 4.364998 5.507167 4.720861 6.923484 6.669126 6.045910 5.884883 4.194180 3.200408 8.373399 2.557899 6.590110 4.982309 1.419175 9.314872 0.000000 4.344824 3.955262 4.800090 4.211206 5.848807 5.665187 5.176446 5.377181 4.149764 3.498165 7.140351 2.562644 6.562018 5.502485 1.417706 8.372895 2.443987 0.000000 4.557035 5.463302 6.664561 5.545358 7.782723 7.708339 6.780260 7.178082 4.754853 4.473308 9.153300 3.858849 7.949343 5.552149 2.457968 10.152638 1.412226 2.822320 0.000000 5.360382 5.143542 6.094961 5.119841 6.845482 6.859662 6.018954 6.769889 4.716908 4.692890 8.041699 3.864094 7.927921 6.024476 2.459368 9.296960 2.824534 1.413909 2.444769 0.000000 5.452816 5.798250 6.921627 5.725347 7.753571 7.797214 6.773592 7.564027 4.999080 5.095493 9.008440 4.374618 8.544375 6.051656 2.844991 10.149663 2.451678 2.450578 1.415183 1.413799 0.000000 5.597523 3.439162 2.167942 3.933923 2.175836 1.098329 3.424124 2.707552 5.457251 4.712456 2.757334 5.349952 3.469265 6.180854 6.395373 3.445401 7.577824 6.486701 8.654725 7.718784 8.722437 0.000000 5.246114 3.435454 3.926865 2.167355 2.173471 3.423405 1.098212 5.447629 2.704542 4.701888 2.757302 5.694244 6.114341 3.392913 5.836064 3.478645 6.572860 5.698083 7.126421 6.329467 7.020238 4.333769 0.000000 3.549077 2.795392 2.188655 4.203054 4.625501 3.400983 4.912982 1.105507 5.293378 2.689046 5.943228 2.648333 2.172596 6.048290 4.127085 6.697938 5.184915 4.780196 6.505876 6.190047 6.937141 3.675331 5.995472 0.000000 4.906990 3.449304 2.161692 4.631705 4.055016 2.647412 4.837145 1.106427 6.013333 4.014667 5.053781 4.214276 2.182286 6.766847 5.571936 5.736527 6.746456 5.942287 7.998135 7.334239 8.258525 2.392251 5.914522 1.773031 0.000000 4.268931 3.421816 4.601020 2.155191 4.051150 4.821873 2.655882 5.978597 1.106989 3.966865 5.060324 4.793440 6.662935 2.182905 4.414308 5.815409 4.753250 4.373217 5.045102 4.689586 5.019828 5.899508 2.420121 6.130381 6.717322 0.000000 2.788214 2.758884 4.166344 2.180899 4.621505 4.895203 3.407288 5.246648 1.104935 2.619669 5.947703 3.355567 5.876900 2.176169 2.943647 6.722142 3.115575 3.356352 3.663361 3.871562 4.013224 5.977510 3.695167 5.135789 6.138624 1.773722 0.000000 7.229858 4.869299 4.099485 4.608172 2.164869 2.707659 3.408741 5.100981 5.924312 6.353360 1.106970 7.037922 5.868967 6.684369 7.697367 2.179758 8.857252 7.434783 9.671482 8.389182 9.465533 2.511975 3.732834 5.968241 4.833858 5.923656 6.688773 0.000000 7.117563 4.869131 4.605523 4.101168 2.164861 3.413124 2.703553 5.931837 5.087672 6.351146 1.106774 7.154634 6.689508 5.800209 7.522893 2.179953 8.529067 7.180387 9.155375 7.914874 8.879966 3.744114 2.496736 6.697877 5.949391 4.822069 5.976677 1.778038 0.000000 2.614843 3.446287 3.992580 4.567181 6.156064 5.366831 5.794665 3.705816 4.884093 2.157343 7.648565 1.105488 4.339008 5.630171 2.173577 8.503960 2.768106 3.366642 4.134570 4.559097 4.869329 6.016234 6.684924 2.776800 4.521717 5.742815 4.178731 7.915200 8.137209 0.000000 3.307648 2.703748 2.970405 3.800253 4.935350 4.152077 4.761284 2.957521 4.485482 2.191658 6.342764 1.102264 4.157982 5.594217 2.165002 7.403397 3.446688 2.649219 4.614101 4.055196 4.860844 4.762711 5.683414 2.177155 3.536836 5.155841 3.990439 6.479052 6.786460 1.802134 0.000000 4.601771 3.758216 2.809106 4.746265 4.323022 3.197775 4.958928 2.203581 5.987277 4.294025 5.256698 5.193302 1.104800 6.144813 6.594177 5.267634 7.436191 7.303477 8.756321 8.645666 9.301137 3.111214 5.953129 3.098071 2.542016 6.852927 6.319698 5.378368 6.273831 5.351786 5.018373 0.000000 4.616840 4.336617 3.509226 5.620531 5.620428 4.332257 6.136945 2.203920 6.740734 4.331215 6.704565 4.804443 1.105502 7.010002 6.324534 6.935965 7.122167 7.169283 8.515482 8.556814 9.157978 4.245309 7.200765 2.501831 2.520724 7.689341 6.789472 6.720272 7.677292 4.624864 4.618925 1.790858 0.000000 3.090885 3.148324 2.818526 4.306492 4.848666 3.836263 5.013628 2.204944 5.238653 3.069837 6.105914 4.013311 1.104560 5.317535 5.411056 6.291774 6.036209 6.376596 7.398118 7.680254 8.130548 4.177052 6.013268 2.541269 3.106508 6.254016 5.326024 6.410056 6.974423 3.977581 4.162486 1.784828 1.790671 0.000000 2.611728 3.280166 4.461361 2.830155 4.882979 5.118354 3.822280 5.395823 2.192419 3.236526 6.110912 4.626984 5.350710 1.103304 4.851231 6.304270 4.812031 5.649330 5.583662 6.320930 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1.095974 3.435583 2.180338 3.920435 3.445578 7.794473 6.967271 5.167785 6.821531 5.195173 3.444283 9.257386 8.986700 2.621289 3.793424 7.206506 6.799370 5.647885 4.560782 5.033506 6.021973 9.539606 9.276161 10.600672 0.000000 4.738178 3.797870 4.363180 4.118900 5.315186 5.076712 4.860776 4.943793 4.405879 3.677237 6.520716 2.764554 6.289251 5.860747 2.178863 7.846805 3.438553 1.096848 3.919165 2.178614 3.442958 5.798316 5.442956 4.427088 5.337476 4.576449 3.836240 6.685123 6.579828 3.662387 2.404796 6.970539 6.893396 6.285675 6.040945 6.336595 6.560543 8.067933 7.980692 8.711169 4.341825 0.000000 5.075291 6.295233 7.548339 6.330971 8.664875 8.619305 7.595835 8.034613 5.383582 5.224275 10.039629 4.732021 8.674469 5.942544 3.448059 10.961063 2.175241 3.918190 1.095877 3.439030 2.180402 9.586981 7.885696 7.358084 8.907778 5.674682 4.305869 10.614591 10.031658 4.857313 5.576938 9.485126 9.216393 8.027027 5.929222 5.618093 7.026073 11.175545 10.621537 11.951705 2.507947 5.015036 0.000000 6.317784 5.795306 6.635955 5.656942 7.119300 7.231071 6.352787 7.376275 5.323371 5.555206 8.172384 4.738531 8.638112 6.710495 3.449121 9.514741 3.920442 2.177158 3.439802 1.095918 2.180008 8.039730 6.565504 6.855044 7.824589 5.103425 4.618028 8.453868 7.935048 5.490421 4.740689 9.301444 9.282749 8.483841 7.124194 6.802759 7.483600 9.938184 9.499439 10.300733 5.016333 2.504500 4.347483 0.000000 6.456330 6.805867 7.947554 6.608962 8.617356 8.758974 7.584632 8.639422 5.763334 6.153155 9.803105 5.470399 9.625976 6.754004 3.940768 10.955315 3.444966 3.444269 2.182849 2.181244 1.095782 9.694023 7.714246 8.026120 9.318796 5.634968 4.828443 10.278270 9.580888 5.944334 5.936286 10.364436 10.251277 9.199014 7.085239 6.485807 7.699746 11.352914 10.723590 11.823620 4.351721 4.348600 2.514623 2.513967 0.000000 C20H24O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 AuxInfo=1/0/N:16,13,14,11,8,9,21,19,20,17,18,6,7,12,5,15,3,4,10,2,1/E:(2,3)(5,6)(8,9)(10,11)(12,13)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:45O1C3C3C3C3C3C3CCC3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s4s5;s3;s4;s1s2;s5;s10;s8;s9;s12;s11;s15;s15;s17;s18;s19s20;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4713958 0.1869444 0.1677176 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= 15225 NPrTT= 76758 LenC2= 13598 LenP2D= 42788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.53D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 45 MxSgA2= 45. 1 Closed 1 0 1 -850.169199010914 -850.320049277708 -0.150850266794 -850.443094238046 -0.123044960338 -849.331388522892 1.111705715154 -850.480720293605 -1.149331770712 -850.592692350222 -0.111972056618 -850.597042261841 -0.004349911619 -850.597961073568 -0.000918811727 -850.598081676728 -0.000120603160 -850.598087399170 -0.000005722442 -850.598157565239 -0.000070166068 -850.598157324333 0.000000240905 -850.598157984448 -0.000000660115 -850.598158094615 -0.000000110167 -850.598158153150 -0.000000058534 -850.598158154145 -0.000000000995 -850.598158154197 -0.000000000053 -850.598158154215 -0.000000000017 -850.598158154 18 8.460272559047e+02 -5.212119016040e+03 1.897289873844e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072886. IVT= 221860 IEndB= 221860 NGot= 939524096 MDV= 381138071 LenX= 381138071 LenY= 381071066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864177. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 3.84D+02 6.44D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 8.60D+01 1.57D+00. 135 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 2.03D-01 3.65D-02. 135 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 4.83D-05 5.42D-04. 71 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 5.40D-09 5.75D-06. 3 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 5.48D-13 4.59D-08. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 6.37D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 617 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.918 -12.075 209.191 25.646 5.909 178.776 409.669 -27.665 392.283 82.205 24.127 353.540 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4921.800S Sat Feb 3 20:39:45 2018 -18.75905 -9.99352 -9.92170 -9.91715 -9.91483 -9.91197 -9.91067 -9.91049 -9.90754 -9.90681 -9.90656 -9.90648 -9.90313 -9.90297 -9.90018 -9.89821 -9.89665 -9.88960 -9.88655 -9.88440 -9.87088 -0.95350 -0.78713 -0.77930 -0.72791 -0.71996 -0.71044 -0.67564 -0.67423 -0.66264 -0.64298 -0.63403 -0.58324 -0.56965 -0.55792 -0.54649 -0.53589 -0.51713 -0.50593 -0.48359 -0.46126 -0.44176 -0.43434 -0.41685 -0.40877 -0.40176 -0.39219 -0.38940 -0.38702 -0.37800 -0.37432 -0.37287 -0.37173 -0.36081 -0.35731 -0.35015 -0.34136 -0.33613 -0.32982 -0.32227 -0.32096 -0.32006 -0.31338 -0.30484 -0.30201 -0.29850 -0.29592 -0.28854 -0.28813 -0.27902 -0.27764 -0.22927 -0.22657 -0.21225 -0.21104 -0.19711 -0.08033 -0.04020 -0.03863 -0.03407 -0.02380 0.07777 0.08054 0.09063 0.09393 0.09660 0.10193 0.10590 0.11123 0.11737 0.11838 0.12310 0.12822 0.13602 0.13692 0.13906 0.14627 0.15260 0.15385 0.15657 0.15761 0.16301 0.16629 0.16738 0.16889 0.17689 0.18224 0.18560 0.18948 0.19104 0.19514 0.20134 0.20620 0.20947 0.21700 0.22144 0.23040 0.23696 0.23814 0.24814 0.25121 0.25808 0.26423 0.26701 0.27000 0.27862 0.28709 0.29536 0.29747 0.30008 0.30586 0.30723 0.31174 0.31990 0.32617 0.33208 0.33976 0.34566 0.34864 0.35271 0.36086 0.36833 0.37021 0.37559 0.37957 0.38815 0.39215 0.40280 0.40735 0.40991 0.41624 0.42070 0.42539 0.43084 0.43996 0.44547 0.44702 0.45157 0.45321 0.45815 0.46712 0.47491 0.48133 0.49028 0.50274 0.50730 0.51193 0.51871 0.53746 0.55049 0.56296 0.57432 0.58155 0.59146 0.60025 0.60900 0.62273 0.63209 0.64266 0.64828 0.65142 0.66424 0.67794 0.69457 0.72638 0.74426 0.75884 0.79009 0.81552 0.83275 0.85073 0.86116 0.86863 0.87761 0.89279 0.91292 0.91751 0.93172 0.94147 0.95377 0.96708 0.98536 0.99930 1.01291 1.03154 1.04547 1.05774 1.06554 1.06598 1.08102 1.09294 1.09704 1.10115 1.10605 1.10930 1.12252 1.12763 1.12949 1.14617 1.15816 1.16291 1.17883 1.20134 1.20604 1.23241 1.26356 1.27778 1.29429 1.31606 1.32432 1.33267 1.36042 1.39499 1.41776 1.47469 1.49489 1.73913 22.31123 22.36203 22.52724 22.53901 22.55553 22.58401 22.58550 22.60285 22.62171 22.63442 22.64013 22.65849 22.66707 22.67570 22.68040 22.68422 22.73944 22.74346 22.77783 22.83169 41.56174 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.201688 0.054058 0.392349 0.381671 0.528935 -0.632019 -0.631480 -0.571547 -0.549148 0.037806 -0.545787 -0.647691 -0.683288 -0.693426 0.471976 -0.674193 -0.388614 -0.407865 -0.229305 -0.227511 -0.242769 0.243035 0.245185 0.226642 0.215299 0.208974 0.235184 0.208237 0.209950 0.244370 0.222052 0.221553 0.216093 0.242958 0.259459 0.213192 0.210976 0.222721 0.224461 0.216926 0.258823 0.233345 0.226523 0.225444 0.228134 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 C C C C C C C C C C C C C C C C C C C C -0.201688 0.054058 0.392349 0.381671 0.528935 -0.388984 -0.386296 -0.129605 -0.104990 0.037806 -0.127599 -0.181268 -0.002684 -0.009799 0.471976 -0.010086 -0.129791 -0.174520 -0.002782 -0.002067 -0.014636 0.00000 -4.08187288e-01 -2.48089615e-01 -9.29917931e-01 2.58917559e+02 -1.20752034e+01 2.09191025e+02 2.56456592e+01 5.90925757e+00 1.78776463e+02 -11.1385 -8.0151 -5.0009 -0.0002 0.0002 0.0008 11.2153 15.4996 28.2412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7268 14.9772 27.8827 34.3665 47.8332 53.0030 84.0679 90.0355 94.0362 136.1939 142.5999 160.4705 198.1291 205.7714 217.4891 228.1472 268.0072 274.5525 286.6597 304.4374 312.7932 324.7971 361.3143 402.4284 446.3410 469.3965 493.6000 507.5117 524.5828 547.1082 573.3538 616.2427 625.1456 636.8599 663.1519 696.9415 715.8997 759.1903 780.8176 786.7842 790.0041 798.3297 833.0137 852.8860 885.7707 892.9345 896.6425 909.6275 922.4926 931.6914 966.6538 977.0006 988.3605 994.5813 998.7160 1004.4387 1011.4720 1026.0675 1056.2470 1059.0437 1062.2631 1073.0117 1078.0542 1081.0239 1087.1170 1136.7011 1171.9321 1176.5365 1186.9579 1196.6028 1229.4251 1235.9481 1244.4002 1246.2866 1262.4304 1271.5492 1282.8859 1305.9227 1308.5135 1327.7170 1328.1606 1367.9561 1382.5883 1383.2052 1387.3560 1390.5831 1422.8235 1440.7353 1453.2243 1458.0157 1469.9067 1471.3192 1471.8558 1474.8261 1477.2809 1480.9341 1482.3096 1489.7410 1492.5765 1496.5248 1569.7527 1588.0156 1593.7393 1611.0252 1612.7802 2979.4941 2979.8178 2981.6970 2986.1944 2992.6993 2993.9251 3011.1635 3037.4093 3043.3189 3048.2385 3075.2749 3078.1229 3079.5616 3083.8891 3087.7446 3089.0940 3096.5901 3105.1696 3109.4348 3120.5010 3126.9707 3138.8843 3148.8504 3164.5687 4.1724 2.5606 3.8686 4.2857 2.6413 3.5175 3.0875 4.3388 3.8353 3.8753 3.8077 3.5988 1.2527 1.5312 2.0127 1.1033 4.3082 4.0900 2.1327 2.2145 2.1900 3.6476 2.5597 2.8169 2.9810 3.2605 3.4451 4.0834 5.6979 4.0770 3.6884 6.2891 3.8495 3.8093 3.1051 2.6155 2.0050 2.1015 1.2136 2.0989 1.6047 1.2429 3.7538 1.2498 2.8085 2.8454 1.5767 1.3719 1.5337 2.3223 2.2740 1.3958 4.8401 1.5292 2.6348 2.3746 2.3303 2.2296 1.9505 2.1052 1.9971 1.4878 1.5514 1.6276 1.6202 1.5363 1.0672 1.3601 1.1110 3.1803 1.4236 1.6072 1.2714 1.3381 1.6544 1.3542 1.7681 1.3983 1.3917 1.9615 1.5864 4.5431 7.6243 1.2346 1.2009 1.2229 3.1692 2.1270 1.1261 2.9553 1.0444 1.0429 1.0416 1.0996 1.0601 2.1892 1.0647 1.0925 1.0955 1.0929 7.6456 8.6696 6.2030 6.2197 6.2945 1.0350 1.0352 1.0350 1.0597 1.0620 1.0599 1.0593 1.1017 1.1007 1.0993 1.0998 1.1001 1.1000 1.1012 1.1033 1.1014 1.1009 1.0907 1.0915 1.0858 1.0871 1.0921 1.0964 1.1016 0.0003 0.0003 0.0018 0.0030 0.0036 0.0058 0.0129 0.0207 0.0200 0.0424 0.0456 0.0546 0.0290 0.0382 0.0561 0.0338 0.1823 0.1816 0.1033 0.1209 0.1262 0.2267 0.1969 0.2688 0.3499 0.4233 0.4945 0.6197 0.9238 0.7190 0.7144 1.4072 0.8864 0.9103 0.8045 0.7485 0.6054 0.7136 0.4359 0.7655 0.5901 0.4667 1.5347 0.5357 1.2983 1.3367 0.7468 0.6688 0.7690 1.1877 1.2520 0.7850 2.7857 0.8912 1.5484 1.4115 1.4047 1.3830 1.2821 1.3911 1.3278 1.0093 1.0623 1.1206 1.1282 1.1695 0.8636 1.1093 0.9222 2.6830 1.2678 1.4465 1.1600 1.2246 1.5534 1.2900 1.7145 1.4050 1.4039 2.0373 1.6488 5.0090 8.5869 1.3917 1.3619 1.3932 3.7801 2.6013 1.4012 3.7015 1.3296 1.3302 1.3295 1.4092 1.3631 2.8288 1.3784 1.4286 1.4380 1.4422 11.1001 12.8813 9.2830 9.5110 9.6463 5.4132 5.4155 5.4214 5.5674 5.6040 5.5974 5.6592 5.9888 6.0064 6.0180 6.1284 6.1412 6.1463 6.1702 6.1978 6.1923 6.2195 6.1960 6.2180 6.2295 6.2626 6.3397 6.4052 6.5000 0.1003 0.0896 0.1019 0.7832 0.1182 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