Gaussian 09 GINC-KIMIK2026 CBGUSER 000254296 EM64L-G09RevD.01 14-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 256.16879999999986 0 1 AuxInfo=1/0/N:14,12,10,8,6,5,7,9,11,17,19,15,13,20,16,18,1,4,2,3/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:44O1OOOCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s11;s12;s13;s2s15;s15;s3s16;s17;s4s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s17;s19;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15612.inp" -scrdir="/scratch/" chk=000254296.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 000254296 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 16 17 17 18 19 19 13 16 42 18 43 20 44 6 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 39 16 17 18 19 40 20 20 41 1.2155 1.3627 1.0091 1.392 0.9955 1.3585 1.0045 1.5346 1.5348 1.1073 1.1074 1.5347 1.107 1.107 1.5329 1.107 1.1071 1.5344 1.1071 1.1071 1.5314 1.109 1.109 1.5353 1.1069 1.1069 1.5071 1.1127 1.1123 1.5272 1.1076 1.1076 1.4924 1.0957 1.0959 1.0959 1.4039 1.4147 1.4133 1.3883 1.1002 1.4063 1.4076 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 18 20 6 6 6 7 7 21 5 5 5 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 1 1 11 12 12 12 37 37 38 13 13 16 2 2 15 15 15 19 3 3 16 17 17 20 4 4 18 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 42 43 44 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 11 15 15 37 38 39 38 39 39 16 17 17 15 18 18 19 40 40 16 20 20 20 41 41 18 19 19 110.5149 108.4663 110.9837 111.4596 109.9056 109.899 109.8685 109.8616 105.6857 111.409 109.8912 109.8843 109.8462 109.8429 105.8154 111.2055 109.8375 109.8329 110.0017 109.9871 105.837 111.4532 109.8578 109.8535 109.8852 109.8818 105.752 111.5177 110.486 110.4675 109.5933 109.5845 104.9877 111.4836 109.9609 109.9572 109.7786 109.7764 105.7234 112.0936 110.5911 110.5866 109.4639 109.5249 104.2904 111.7291 109.8528 109.8501 109.7121 109.71 105.8154 122.7193 119.7448 117.5358 111.1775 111.6049 111.6021 107.426 107.4228 107.38 124.9548 117.2253 117.8186 119.9207 119.4611 120.6173 122.5688 117.5302 119.8985 119.1245 120.8041 119.8594 118.8651 121.7057 119.4271 122.0534 117.793 120.1505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 43 43 44 44 7 7 7 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 33 33 34 34 10 10 10 35 35 35 36 36 36 1 1 11 11 13 13 17 17 13 13 16 16 2 2 15 15 15 15 40 40 3 3 16 16 17 17 41 41 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 18 18 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 15 18 16 20 18 19 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 1 15 1 15 1 15 37 38 39 37 38 39 37 38 39 16 17 16 17 2 18 2 18 19 40 19 40 3 20 3 20 20 41 20 41 4 19 4 19 4 18 4 18 -173.4961 6.8549 95.1446 -90.1527 -7.5734 173.0621 -179.988 -58.0058 58.0387 -57.9336 64.0486 -179.9068 57.9708 179.953 -64.0025 -179.9828 58.0114 -57.9985 57.9413 -64.0645 179.9256 -57.92 -179.9259 64.0642 -179.9943 57.9675 -57.9633 57.9975 -64.0407 -179.9715 -57.9971 179.9647 64.0339 -179.9754 -57.828 57.9013 -58.065 64.0825 179.8117 58.1299 -179.7226 -63.9933 -179.9993 -58.0046 58.0113 -57.9769 64.0179 -179.9662 57.986 179.9808 -64.0033 179.9817 -57.5612 57.4492 57.3211 179.7782 -65.2113 -57.3874 65.0697 -179.9199 -179.9971 58.002 -58.0006 57.9029 -64.098 179.8994 -57.9033 -179.9042 64.0931 -0.429 179.6001 -123.5243 56.5048 122.7041 -57.2668 179.9964 -60.0789 60.0777 -57.9218 62.0029 -177.8406 57.9194 177.8441 -61.9993 -179.0802 1.3319 0.8915 -178.6963 -0.8517 178.7931 178.7339 -1.6212 178.8867 -0.5384 -0.7314 179.8436 -1.6627 -176.4163 178.6909 3.9372 0.7434 -178.7397 -179.8447 0.6722 2.0723 -178.5778 176.7363 -3.9138 -179.021 1.6018 0.4741 -178.903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 10428 LenP2D= 32455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.20D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00295 0.00304 0.00308 0.00311 0.00321 0.00336 0.00406 0.00569 0.00843 0.01642 0.01810 0.01920 0.01952 0.02002 0.02023 0.02062 0.02077 0.02105 0.02145 0.02223 0.02668 0.03215 0.03340 0.03406 0.03408 0.03409 0.03440 0.03475 0.03512 0.04061 0.04671 0.04763 0.04768 0.04769 0.04777 0.04786 0.04808 0.05169 0.05478 0.05560 0.08292 0.08381 0.08391 0.08431 0.08436 0.08438 0.08441 0.09716 0.12174 0.12231 0.12253 0.12264 0.12285 0.12287 0.12288 0.13229 0.14647 0.15811 0.15952 0.16000 0.16002 0.16009 0.16192 0.16468 0.18894 0.21852 0.21904 0.21907 0.21909 0.21924 0.21939 0.22257 0.22585 0.22947 0.24430 0.24862 0.24948 0.25012 0.25471 0.26998 0.28933 0.28989 0.28995 0.29011 0.29123 0.29125 0.29555 0.30027 0.31929 0.32303 0.32391 0.32628 0.32703 0.32841 0.32850 0.32879 0.32882 0.32899 0.32902 0.32909 0.32916 0.32921 0.32922 0.32932 0.32935 0.33482 0.34132 0.34142 0.34176 0.34744 0.34979 0.37509 0.40378 0.41566 0.43695 0.44537 0.46283 0.46429 0.47438 0.47570 0.48519 0.49175 0.51030 0.53434 0.88677 RFO step: Lambda=-1.32619575D-08. 1 2 0.00061286 0.00000018 0.00000011 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.39972 2.64422 1.88487 2.72152 1.87715 2.63387 1.87960 2.92016 2.92030 2.09776 2.09774 2.92066 2.09851 2.09833 2.91903 2.09895 2.09884 2.92058 2.09810 2.09818 2.90818 2.09242 2.09163 2.92147 2.09843 2.09825 2.88339 2.09666 2.09551 2.91814 2.09622 2.09629 2.84561 2.08956 2.09114 2.09108 2.69118 2.69898 2.67598 2.64980 2.06899 2.66557 2.67350 2.06504 1.87985 1.92291 1.90451 1.97828 1.90810 1.90748 1.90591 1.90670 1.85320 1.97899 1.90744 1.90689 1.90626 1.90645 1.85363 1.97271 1.90442 1.90518 1.91307 1.91119 1.85344 1.97863 1.90661 1.90685 1.90732 1.90675 1.85353 1.95840 1.91893 1.91967 1.90944 1.91061 1.84323 1.97871 1.90820 1.90788 1.90561 1.90563 1.85364 1.98276 1.93741 1.93749 1.89037 1.89596 1.81128 1.97219 1.90457 1.90470 1.91251 1.91208 1.85402 2.10589 2.07706 2.10023 1.94760 1.93657 1.93637 1.88139 1.88150 1.87762 2.19912 2.04337 2.04066 2.13812 2.05266 2.09237 2.15322 2.02446 2.10535 2.06789 2.08638 2.12406 2.07288 2.12864 2.08156 2.10852 2.09493 2.07966 -2.99066 0.16019 1.67008 -1.57539 -0.19239 2.96223 -3.12736 -0.99636 1.02498 -0.99681 1.13419 -3.12766 1.02472 -3.12747 -1.10613 -3.12293 1.02697 -0.99152 1.02848 -1.10480 -3.12329 -0.99139 -3.12467 1.14002 -3.13115 1.02054 -1.00020 1.02039 -1.11111 -3.13185 -1.00006 -3.13156 1.13089 -3.11688 -0.98761 1.03501 -0.98845 1.14082 -3.11974 1.03826 -3.11566 -1.09303 -3.13723 -1.00670 1.01563 -1.00612 1.12441 -3.13645 1.01495 -3.13771 -1.11537 -3.11680 -0.98146 1.02363 1.03172 -3.11613 -1.11104 -0.98036 1.15497 -3.12312 -3.13952 1.01135 -1.00766 1.01170 -1.12062 -3.13963 -1.00794 -3.14026 1.12392 0.02259 -3.11771 -2.13854 1.00434 2.18803 -0.95227 3.14119 -1.04353 1.04271 -1.01413 1.08434 -3.11261 1.01347 3.11194 -1.08501 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0.00012 0.00001 -0.00009 0.00002 -0.00006 0.00005 0.00002 0.00008 0.00003 -0.00003 -0.00001 0.00009 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00008 0.00000 0.00003 -0.00003 0.00000 -0.00007 0.00001 0.00000 -0.00011 -0.00001 -0.00003 -0.00009 0.00005 0.00000 0.00002 0.00001 0.00001 0.00007 0.00000 -0.00004 -0.00002 -0.00002 0.00000 0.00007 -0.00002 -0.00002 -0.00001 -0.00003 0.00000 -0.00008 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00006 0.00004 -0.00001 -0.00002 0.00000 0.00007 0.00005 0.00000 -0.00004 0.00000 -0.00002 0.00001 -0.00003 0.00003 0.00006 -0.00007 -0.00006 0.00007 -0.00004 0.00003 0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00005 0.00003 0.00004 0.00001 -0.00001 -0.00002 0.00003 0.00005 -0.00007 0.00002 -0.00004 -0.00001 0.00005 0.00000 0.00004 -0.00004 0.00000 0.00005 -0.00005 0.00002 -0.00005 0.00003 0.00031 0.00022 0.00001 0.00005 0.00037 0.00042 0.00000 0.00003 0.00001 0.00000 0.00002 0.00000 0.00004 0.00007 0.00005 0.00004 0.00002 0.00004 0.00003 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00040 0.00040 0.00036 0.00036 0.00036 0.00032 0.00038 0.00038 0.00034 -0.00028 -0.00033 -0.00023 -0.00026 -0.00031 -0.00021 -0.00028 -0.00033 -0.00023 0.00024 0.00027 0.00025 0.00023 0.00027 0.00025 0.00027 0.00030 0.00029 -0.00002 -0.00010 0.00004 0.00000 -0.00009 0.00005 -0.00007 -0.00016 -0.00002 0.00043 0.00045 0.00039 0.00040 0.00041 0.00036 0.00040 0.00042 0.00036 0.00021 0.00018 0.00024 0.00021 0.00022 0.00019 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00003 0.00005 0.00002 0.00001 0.00009 0.00004 0.00012 0.00000 0.00009 -0.00008 0.00002 -0.00009 -0.00008 -0.00002 -0.00001 0.00016 0.00012 0.00007 0.00003 -0.00003 -0.00002 -0.00004 -0.00003 -0.00006 -0.00011 -0.00003 -0.00008 0.00003 0.00008 0.00002 0.00008 2.39974 2.64430 1.88490 2.72148 1.87713 2.63396 1.87962 2.92016 2.92031 2.09775 2.09773 2.92066 2.09850 2.09833 2.91903 2.09895 2.09884 2.92059 2.09809 2.09817 2.90819 2.09240 2.09163 2.92146 2.09843 2.09825 2.88338 2.09665 2.09550 2.91817 2.09620 2.09628 2.84561 2.08954 2.09113 2.09107 2.69111 2.69897 2.67601 2.64977 2.06900 2.66549 2.67351 2.06503 1.87974 1.92290 1.90448 1.97819 1.90815 1.90748 1.90593 1.90671 1.85322 1.97906 1.90744 1.90685 1.90624 1.90644 1.85363 1.97278 1.90440 1.90516 1.91306 1.91116 1.85344 1.97854 1.90663 1.90687 1.90735 1.90675 1.85354 1.95834 1.91897 1.91965 1.90942 1.91061 1.84330 1.97876 1.90820 1.90784 1.90561 1.90561 1.85365 1.98272 1.93744 1.93755 1.89030 1.89590 1.81136 1.97215 1.90460 1.90471 1.91251 1.91206 1.85405 2.10591 2.07704 2.10024 1.94759 1.93656 1.93632 1.88142 1.88154 1.87763 2.19911 2.04335 2.04069 2.13817 2.05259 2.09239 2.15317 2.02445 2.10540 2.06790 2.08643 2.12401 2.07288 2.12869 2.08151 2.10854 2.09488 2.07969 -2.99035 0.16040 1.67009 -1.57534 -0.19202 2.96265 -3.12736 -0.99634 1.02499 -0.99681 1.13421 -3.12765 1.02476 -3.12740 -1.10608 -3.12289 1.02699 -0.99148 1.02851 -1.10479 -3.12326 -0.99139 -3.12469 1.14002 -3.13075 1.02093 -0.99984 1.02075 -1.11076 -3.13153 -0.99967 -3.13118 1.13123 -3.11716 -0.98794 1.03479 -0.98871 1.14051 -3.11995 1.03798 -3.11598 -1.09326 -3.13699 -1.00643 1.01588 -1.00589 1.12467 -3.13620 1.01522 -3.13740 -1.11509 -3.11681 -0.98156 1.02367 1.03172 -3.11622 -1.11099 -0.98044 1.15481 -3.12314 -3.13908 1.01179 -1.00727 1.01210 -1.12021 -3.13927 -1.00754 -3.13984 1.12428 0.02280 -3.11753 -2.13831 1.00455 2.18824 -0.95208 3.14118 -1.04351 1.04270 -1.01413 1.08436 -3.11262 1.01349 3.11199 -1.08499 -3.13615 0.01511 0.00420 -3.12772 -0.01763 3.11460 3.11430 -0.03665 3.11542 -0.00715 -0.01739 -3.13997 -0.02451 -3.05992 3.12599 0.09058 0.01935 -3.10642 3.14108 0.01531 0.03199 -3.12257 3.06629 -0.08826 -3.12152 0.03293 0.00469 -3.12404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.003187 0.000613 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.250197e-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 R44 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 16 17 17 18 19 19 13 16 42 18 43 20 44 6 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 39 16 17 18 19 40 20 20 41 1.2699 1.3993 0.9974 1.4402 0.9933 1.3938 0.9946 1.5453 1.5454 1.1101 1.1101 1.5455 1.1105 1.1104 1.5447 1.1107 1.1107 1.5455 1.1103 1.1103 1.5389 1.1073 1.1068 1.546 1.1104 1.1103 1.5258 1.1095 1.1089 1.5442 1.1093 1.1093 1.5058 1.1057 1.1066 1.1066 1.4241 1.4282 1.4161 1.4022 1.0949 1.4106 1.4148 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 18 20 6 6 6 7 7 21 5 5 5 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 1 1 11 12 12 12 37 37 38 13 13 16 2 2 15 15 15 19 3 3 16 17 17 20 4 4 18 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 42 43 44 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 11 15 15 37 38 39 38 39 39 16 17 17 15 18 18 19 40 40 16 20 20 20 41 41 18 19 19 107.7073 110.1747 109.1201 113.3472 109.3262 109.2905 109.2005 109.2456 106.1807 113.3876 109.288 109.2567 109.2205 109.2317 106.2054 113.028 109.1154 109.1588 109.6109 109.5029 106.1942 113.3669 109.2404 109.2544 109.2811 109.2486 106.1994 112.2082 109.9468 109.9887 109.4028 109.4702 105.6095 113.3717 109.3317 109.3137 109.1835 109.1845 106.2057 113.6036 111.0053 111.01 108.3101 108.6307 103.7789 112.9981 109.1241 109.1313 109.5789 109.5541 106.2275 120.6585 119.0069 120.3345 111.5893 110.9572 110.9458 107.7957 107.802 107.5798 126.0002 117.0767 116.921 122.5051 117.6087 119.8841 123.3704 115.993 120.6276 118.4815 119.541 121.6995 118.7671 121.962 119.2648 120.8092 120.0308 119.1559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 42 43 43 44 44 7 7 7 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 33 33 34 34 10 10 10 35 35 35 36 36 36 1 1 11 11 13 13 17 17 13 13 16 16 2 2 15 15 15 15 40 40 3 3 16 16 17 17 41 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 16 16 18 18 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 15 18 16 20 18 19 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 1 15 1 15 1 15 37 38 39 37 38 39 37 38 39 16 17 16 17 2 18 2 18 19 40 19 40 3 20 3 20 20 41 20 41 4 19 4 19 4 18 4 -171.3522 9.1779 95.6884 -90.263 -11.0231 169.7231 -179.1844 -57.0875 58.727 -57.1129 64.984 -179.2015 58.7122 -179.1909 -63.3764 -178.9308 58.8412 -56.8098 58.9277 -63.3003 -178.9514 -56.8024 -179.0303 65.3186 -179.4015 58.4724 -57.3072 58.464 -63.6621 -179.4417 -57.2991 -179.4252 64.7953 -178.5842 -56.586 59.3018 -56.634 65.3641 -178.748 59.4879 -178.514 -62.6261 -179.75 -57.6797 58.1914 -57.6466 64.4237 -179.7051 58.1524 -179.7773 -63.9061 -178.5793 -56.2335 58.6496 59.1132 -178.541 -63.6579 -56.1706 66.1752 -178.9418 -179.8811 57.9459 -57.7346 57.9661 -64.2069 -179.8875 -57.7506 -179.9236 64.3959 1.2941 -178.6318 -122.5296 57.5445 125.3649 -54.561 179.9767 -59.7897 59.743 -58.1055 62.1281 -178.3392 58.0675 178.301 -62.1663 -179.6889 0.8608 0.2382 -179.2121 -1.0104 178.4478 178.4407 -2.1012 178.5058 -0.4052 -0.9955 -179.9065 -1.4136 -175.3274 179.1021 5.1883 1.1105 -177.9836 179.973 0.8789 1.8363 -178.9033 175.6872 -5.0525 -178.8513 1.8825 0.2676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.28595 0.51505 0.28561 0.51559 0.28916 0.51555 0.28874 0.51578 0.29358 0.51570 0.29262 0.51518 0.28983 0.51516 0.28962 0.51227 0.27350 0.51225 0.27289 0.51520 0.29389 0.51518 0.29365 0.50414 0.25277 0.50454 0.25384 0.51508 0.28816 0.51506 0.28801 0.51585 0.26645 0.51527 0.27210 0.51526 0.27197 0.50681 0.21122 0.51228 0.22726 0.46374 0.15663 0.47566 0.14433 0.47032 0.15965 -2.2128 3.0711 4.5890 5.9487 -112.2713 -115.5309 -123.0526 -13.1391 -14.4074 4.7380 4.6803 1.4207 -6.1010 -13.1391 -14.4074 4.7380 -228.7571 -28.7247 51.5104 -67.9307 45.4386 64.2551 -73.8952 1.4897 26.1345 -37.9682 -19321.3807 -272.0459 -1100.4796 -179.9085 -905.1796 106.3624 -102.6732 -336.5788 -124.6739 -3057.0992 -3189.6159 -199.7384 135.0286 -187.6048 9.3680 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:14,12,10,8,6,5,7,9,11,17,19,15,13,20,16,18,1,4,2,3/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:44O1OOOCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s11;s12;s13;s2s15;s15;s3s16;s17;s4s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s17;s19;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.323215 0.000000 6.144102 2.751601 0.000000 6.406962 4.842282 2.835317 0.000000 5.251514 6.414528 9.152488 10.685054 0.000000 6.724920 7.273226 10.019555 11.810880 1.545284 0.000000 4.342478 4.877204 7.621448 9.255065 1.545354 2.582395 0.000000 7.786775 8.770793 11.521193 13.217117 2.583154 1.545546 3.966102 0.000000 2.807748 4.334214 6.947096 8.192481 2.577156 3.961762 1.544685 5.160303 0.000000 9.216708 9.764968 12.491516 14.376679 3.966395 2.583032 5.165424 1.545504 6.507936 0.000000 2.432443 2.838682 5.409716 6.740233 3.944846 5.141957 2.559575 6.490477 1.538944 7.724973 0.000000 10.346006 11.227681 13.966540 15.766071 5.166610 3.966922 6.513112 2.583463 7.743747 1.545976 9.057681 0.000000 1.269879 3.061461 5.065004 5.763517 5.141387 6.482508 3.933344 7.724470 2.564549 9.051307 1.525822 10.307876 0.000000 11.743247 12.286930 14.993191 16.940847 6.507968 5.159863 7.742249 3.961994 9.069513 2.576838 10.301780 1.544214 11.620761 0.000000 2.394715 2.475416 3.763288 4.262616 6.519391 7.769890 5.187917 9.090616 3.970777 10.352717 2.629924 11.667428 1.505833 12.929482 0.000000 3.724744 1.399260 2.454459 3.740235 7.025197 8.086348 5.552663 9.517541 4.641628 10.643887 3.117886 12.048553 2.610867 13.204396 1.424113 0.000000 2.776462 3.739816 4.216758 3.701438 7.641135 8.981101 6.418735 10.224156 5.064153 11.553157 3.907094 12.807521 2.503060 14.123544 1.428237 2.431001 0.000000 4.850419 2.408257 1.440164 2.438485 8.438422 9.475411 6.958006 10.920054 6.050671 12.020769 4.532318 13.440385 3.882112 14.572241 2.458234 1.416067 2.777070 0.000000 4.177305 4.243081 3.753292 2.432662 8.957842 10.248640 7.669423 11.538821 6.385011 12.829837 5.116930 14.120885 3.825068 15.405667 2.491830 2.846099 1.402213 2.436319 0.000000 5.049128 3.716998 2.463114 1.393782 9.314843 10.472486 7.904619 11.859011 6.807574 13.046604 5.371859 14.417374 4.370583 15.616986 2.869152 2.468621 2.424277 1.410558 1.414753 0.000000 5.237192 6.792106 9.481361 10.882532 1.110087 2.180735 2.179167 2.806675 2.811623 4.254318 4.231901 5.280799 5.272596 6.687642 6.684765 7.294261 7.720448 8.694970 9.061767 9.502444 0.000000 5.188053 6.837712 9.536033 10.889867 1.110076 2.180265 2.179743 2.818603 2.795636 4.255779 4.236539 5.290597 5.256410 6.690460 6.687148 7.324039 7.704556 8.735362 9.050171 9.512990 1.775205 0.000000 7.031321 7.123934 9.829914 11.767919 2.180534 1.110483 2.805135 2.179889 4.252643 2.815533 5.251771 4.255673 6.659832 5.280684 7.851739 8.035165 9.120385 9.387166 10.336235 10.458367 2.542311 3.096062 0.000000 7.000055 7.186251 9.901754 11.789963 2.180056 1.110386 2.817428 2.179962 4.249421 2.806559 5.267969 4.252391 6.656697 5.272209 7.865970 8.078146 9.117117 9.441143 10.337683 10.482488 3.096027 2.530320 1.776058 0.000000 4.797772 4.666656 7.383131 9.206627 2.178529 2.816261 1.110717 4.251969 2.184362 5.287887 2.780420 6.691513 4.219613 7.824619 5.313164 5.486957 6.612367 6.846377 7.787883 7.891654 2.526567 3.094316 2.581739 3.154759 0.000000 4.767987 4.734454 7.456004 9.226339 2.179048 2.801017 1.110656 4.250607 2.182921 5.273480 2.801286 6.687319 4.218493 7.811309 5.331755 5.535327 6.612471 6.905721 7.791121 7.916477 3.094249 2.541630 3.109586 2.578613 1.776330 0.000000 7.781462 9.045181 11.778137 13.374485 2.816074 2.179985 4.252446 1.110266 5.283489 2.180477 6.668016 2.810355 7.813608 4.250878 9.209404 9.714527 10.284589 11.115594 11.619714 12.004690 2.582741 3.152373 2.531346 3.095383 4.434085 4.783889 0.000000 7.741739 9.090978 11.834857 13.387525 2.807203 2.180198 4.255115 1.110309 5.271852 2.180086 6.673790 2.813814 7.801897 4.251704 9.213655 9.744580 10.272391 11.155971 11.612383 12.018954 3.118350 2.586055 3.095533 2.539415 4.787504 4.454228 1.775753 0.000000 2.754190 4.891181 7.388799 8.451652 2.803764 4.256545 2.186105 5.276776 1.107261 6.693134 2.174061 7.822585 2.808093 9.204807 4.234435 5.047345 5.174349 6.411800 6.524855 7.064290 2.582301 3.102354 4.466076 4.789134 2.556983 3.101114 5.164951 5.435949 0.000000 2.698682 4.919950 7.425013 8.442689 2.825372 4.260176 2.186333 5.297830 1.106845 6.699079 2.174621 7.841302 2.786352 9.212299 4.231507 5.066904 5.153798 6.441635 6.505058 7.062368 3.162604 2.588524 4.795236 4.441481 3.102200 2.537382 5.491567 5.174566 1.763712 0.000000 9.447208 9.654501 12.340056 14.343255 4.257254 2.811115 5.281860 2.181264 6.692285 1.110444 7.800777 2.179755 9.182499 2.803596 10.417058 10.606513 11.665316 11.952633 12.903091 13.037389 4.456616 4.792516 2.586790 3.125063 5.168493 5.442452 2.538739 3.096443 6.833692 7.054464 0.000000 9.416410 9.702588 12.399561 14.359735 4.253374 2.814794 5.287610 2.180959 6.685722 1.110347 7.809320 2.179697 9.175474 2.801880 10.424329 10.638495 11.657552 11.994830 12.899829 13.054636 4.787747 4.441362 3.145736 2.581114 5.479045 5.159685 3.096451 2.534436 7.042544 6.812503 1.775999 0.000000 3.146484 2.512907 5.117102 6.664789 4.254213 5.268732 2.797200 6.688954 2.196234 7.813390 1.109506 9.204443 2.150075 10.370553 2.876117 3.035157 4.204226 4.403380 5.276931 5.354266 4.785590 4.469475 5.420432 5.159152 3.090141 2.580757 7.037807 6.833408 3.104352 2.569882 7.916840 7.740007 0.000000 3.164649 2.471021 5.068126 6.663157 4.252198 5.285811 2.815776 6.688107 2.195834 7.828593 1.108898 9.205782 2.153799 10.384335 2.860474 2.997396 4.203592 4.354009 5.278739 5.342442 4.434560 4.788284 5.159564 5.481202 2.577843 3.154847 6.801165 7.042903 2.552044 3.104161 7.746320 7.963528 1.745488 0.000000 10.339608 11.438779 14.174531 15.894202 5.284176 4.250938 6.687784 2.809949 7.823399 2.178114 9.182175 1.109271 10.371719 2.182456 11.756722 12.200650 12.852687 13.595485 14.183705 14.533548 5.162710 5.474210 4.441200 4.783308 6.804278 7.034768 2.580021 3.136815 7.744785 7.971324 2.532613 3.093309 9.457344 9.284051 0.000000 10.309766 11.478653 14.225664 15.908003 5.279652 4.252569 6.691247 2.808426 7.816360 2.178236 9.188240 1.109309 10.364077 2.182163 11.761878 12.227465 12.844184 13.631643 14.179366 14.547888 5.449209 5.168098 4.787704 4.446949 7.042067 6.817749 3.128275 2.582094 7.927885 7.756556 3.093485 2.533995 9.308970 9.464889 1.774484 0.000000 12.550950 13.301466 16.021084 17.909971 7.363787 6.100534 8.673534 4.782552 9.940126 3.540791 11.228407 2.205408 12.502736 1.105746 13.847223 14.180239 15.004180 15.559886 16.309488 16.572636 7.465005 7.471922 6.269652 6.263790 8.792658 8.784847 4.939534 4.941666 10.018767 10.033417 3.820333 3.818900 11.334286 11.339953 2.531659 2.531055 0.000000 11.961991 12.241641 14.909740 16.953917 6.726650 5.317397 7.860484 4.284931 9.241187 2.843445 10.398958 2.198067 11.762330 1.106584 13.021184 13.215817 14.254647 14.557870 15.506592 15.650402 6.853028 7.078957 5.203884 5.489081 7.785503 7.967440 4.475484 4.816208 9.344224 9.510870 2.617143 3.163565 10.489875 10.363310 2.548421 3.108398 1.787492 0.000000 11.935215 12.278215 14.957726 16.966008 6.722284 5.317902 7.862592 4.283258 9.234351 2.842893 10.403466 2.197900 11.754680 1.106554 13.024975 13.239813 14.246051 14.590927 15.501701 15.662883 7.072000 6.842734 5.503593 5.195848 7.994596 7.774385 4.813928 4.471915 9.496690 9.329642 3.165578 2.614738 10.354551 10.525751 3.108474 2.548130 1.787539 1.785684 0.000000 2.354331 4.612805 5.311071 4.601336 7.551538 8.980983 6.491104 10.111433 5.019947 11.512619 4.140643 12.681023 2.617928 14.057942 2.146913 3.405459 1.094865 3.871423 2.174671 3.425844 7.547639 7.510474 9.208427 9.185335 6.798902 6.779650 10.111636 10.079722 4.997551 4.958596 11.695330 11.670024 4.580677 4.592244 12.678564 12.653570 14.886111 14.245723 14.222491 0.000000 4.817164 5.334993 4.629602 2.658595 9.824804 11.165902 8.599757 12.407311 7.248517 13.738930 6.071472 14.990297 4.689371 16.309459 3.484937 3.938634 2.186918 3.424001 1.092771 2.169605 9.884105 9.856674 11.292313 11.278684 8.763363 8.750855 12.455363 12.433539 7.320238 7.284804 13.845507 13.828881 6.269319 6.285087 15.026985 15.010192 17.188203 16.438593 16.422258 2.538547 0.000000 5.281125 0.997429 2.172696 4.688230 7.219892 7.958503 5.674756 9.483205 5.268472 10.383335 3.802296 11.878020 4.029977 12.861973 3.269904 1.949817 4.375215 2.384882 4.605601 3.785985 7.645093 7.670702 7.749697 7.795449 5.395320 5.429613 9.804162 9.838273 5.855151 5.849608 10.223499 10.261870 3.355876 3.382245 12.131011 12.162810 13.901671 12.776027 12.805479 5.341743 5.671506 0.000000 6.562481 3.140186 0.993343 3.156947 9.445113 10.278348 7.924704 11.776238 7.295266 12.720796 5.781403 14.195850 5.486058 15.201744 4.224492 2.947985 4.670975 2.011857 4.190577 2.920180 9.695925 9.920923 9.992036 10.229750 7.560706 7.849212 11.970928 12.167048 7.635393 7.883573 12.491168 12.684665 5.615633 5.269889 14.352799 14.520756 16.231622 15.052448 15.212755 5.747284 5.025403 2.560790 0.000000 6.960830 4.742611 2.320667 0.994640 10.889716 11.919807 9.409606 13.371963 8.475860 14.455882 6.971310 15.886656 6.175383 16.998845 4.677997 3.868700 4.378669 2.465642 3.246822 1.959619 11.149131 11.143903 11.826474 11.838468 9.300163 9.301897 13.580067 13.585367 8.813274 8.782106 14.380061 14.389851 6.783281 6.815431 16.057903 16.065771 17.996625 16.976425 16.982975 5.360978 3.614928 4.387236 2.634080 0.000000 1.1421069 0.0688371 0.0651850 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= 227 228 229 230 230 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 10291 LenP2D= 31993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.46D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 226 227 227 227 227 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -923.289099047582 -922.870533149247 0.418565898335 -923.277601655604 -0.407068506357 -923.048151311061 0.229450344544 -923.778795899257 -0.730644588196 -923.774679604463 0.004116294794 -923.788477387095 -0.013797782633 -923.789391001137 -0.000913614042 -923.789577692900 -0.000186691763 -923.789616068555 -0.000038375655 -923.789620730642 -0.000004662087 -923.789535006586 0.000085724056 -923.789534972429 0.000000034157 -923.789535327070 -0.000000354641 -923.789535390816 -0.000000063746 -923.789535415287 -0.000000024471 -923.789535416606 -0.000000001320 -923.789535416713 -0.000000000106 -923.789535416737 -0.000000000024 -923.789535416778 -0.000000000042 -923.789535417 20 9.200270725384e+02 -5.038767649866e+03 1.753689869292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.70580648e-01 1.20827989e+00 1.80544130e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015339639 -0.024236093 -0.071557363 0.008863923 0.011482344 0.036203316 -0.007707283 0.016275880 0.023981390 -0.029048551 0.006209469 0.019630752 -0.001042102 0.002010218 0.005902004 0.000862384 -0.002243225 -0.006399719 -0.000956552 -0.002002717 -0.005737642 -0.000655062 0.002046767 0.006016645 -0.002574201 -0.000278564 -0.001436563 0.002059702 -0.001993528 -0.005598345 0.013709897 -0.000311812 0.001664248 0.001094010 0.000178689 0.000663938 -0.016950853 0.021876872 0.064672602 0.006053608 -0.000662090 -0.001291857 -0.000719026 -0.002637571 -0.008528668 -0.014405918 -0.002561523 -0.006673615 0.001803010 -0.003306676 -0.011073410 0.008572356 -0.012019929 -0.025923919 -0.003254023 -0.000856508 -0.003194909 0.014473815 -0.002343638 -0.005857397 -0.000081349 0.001860704 -0.000421384 -0.000203204 -0.001679402 0.000770410 0.000054495 0.002079425 -0.000545512 -0.000075343 -0.001982951 0.000776142 0.000310148 0.002311376 -0.000273452 0.000180537 -0.001991609 0.001116891 0.000055189 0.001943420 -0.000627721 -0.000072784 -0.001892632 0.000655722 0.000484042 0.000197755 0.001265893 0.000469823 0.000607164 0.001127152 0.000073180 0.002215257 -0.000573445 -0.000076018 -0.002116595 0.000838081 0.000002051 0.002170114 -0.003148649 -0.000137137 -0.003299340 -0.001030124 -0.000861918 0.001169032 -0.000486747 -0.000924734 -0.001148226 0.000281456 0.006838597 -0.000957482 -0.002110299 -0.000874496 0.006667570 0.001664310 -0.001282448 -0.004220259 0.005343838 0.001140101 0.001234864 0.003911244 -0.002831399 -0.000468954 -0.000700228 0.002023569 -0.003196947 -0.010360148 -0.001090292 -0.001225964 0.005692870 0.001360617 -0.002902685 -0.008627788 0.071557363 0.011401194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -923.803273599839 -923.803286916599 -0.000013316760 -923.803286810792 0.000000105807 -923.803286968304 -0.000000157512 -923.803286972635 -0.000000004331 -923.803286974484 -0.000000001849 -923.803286974588 -0.000000000105 -923.803286974640 -0.000000000052 -923.803286974582 0.000000000058 -923.803286975 9 9.191711972250e+02 -4.994074248084e+03 1.731770610143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.831900 -18.814602 -18.814200 -18.741064 -9.995380 -9.993398 -9.981802 -9.981218 -9.925014 -9.920074 -9.917640 -9.890022 -9.882480 -9.879841 -9.879594 -9.879184 -9.879050 -9.878185 -9.877629 -9.874859 -1.014061 -0.994956 -0.979412 -0.936674 -0.794531 -0.724405 -0.712487 -0.702853 -0.692461 -0.682250 -0.648938 -0.611909 -0.592586 -0.583948 -0.555839 -0.538886 -0.521306 -0.516832 -0.505278 -0.502137 -0.495329 -0.473317 -0.435571 -0.423511 -0.421678 -0.413012 -0.407368 -0.389232 -0.377127 -0.371640 -0.368249 -0.365466 -0.359896 -0.357572 -0.352343 -0.351036 -0.343021 -0.330401 -0.330344 -0.322677 -0.313146 -0.311022 -0.303289 -0.295012 -0.291496 -0.290899 -0.278375 -0.276571 -0.272776 -0.270034 -0.266052 -0.264763 -0.250972 -0.224678 -0.212553 -0.194003 -0.084591 -0.047190 -0.026255 -0.002229 0.044332 0.048650 0.079637 0.090896 0.091417 0.094968 0.103375 0.104756 0.116767 0.129914 0.136964 0.138904 0.146131 0.149471 0.154137 0.154694 0.159462 0.165440 0.166685 0.169782 0.178191 0.179947 0.183228 0.187794 0.190300 0.193912 0.200139 0.202758 0.203877 0.219430 0.224445 0.225977 0.234554 0.241971 0.246665 0.249416 0.250255 0.253693 0.257493 0.260639 0.269597 0.278133 0.283143 0.283642 0.297507 0.302256 0.311865 0.314506 0.317613 0.319781 0.321706 0.329703 0.335795 0.345538 0.350360 0.354797 0.358610 0.365715 0.373040 0.380803 0.382473 0.384252 0.387297 0.389260 0.398392 0.417745 0.421774 0.425269 0.444324 0.452189 0.459428 0.461899 0.469789 0.490942 0.493950 0.497896 0.501386 0.506519 0.517436 0.526985 0.531442 0.537484 0.550979 0.558437 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2.742902 2.605506 1.642948 1.340486 1.500850 1.614022 1.821190 1.418248 1.439729 1.519587 1.719915 1.708654 1.543351 1.668396 1.608212 1.607969 1.152366 1.314356 1.607928 1.765033 1.510703 1.206257 1.074947 1.151034 1.174304 0.997371 1.262132 1.345823 1.439637 1.458600 1.631929 2.089886 1.526235 1.490569 1.411966 1.291246 1.512684 2.099501 1.597124 1.322556 2.192366 1.495048 1.161571 1.344415 1.609171 1.247180 1.206885 1.177198 1.044116 1.000083 1.559356 1.699735 1.774660 2.342409 1.896813 1.661693 1.687270 1.915185 1.761921 1.776368 2.122125 0.970349 1.062161 0.923294 1.933878 1.098400 1.089320 1.101912 1.369971 1.384066 1.220875 1.094030 1.523096 1.656052 2.685804 1.365784 1.291612 1.086617 1.486377 1.308027 0.834644 1.343784 1.251175 1.383538 1.421489 1.070352 1.132341 1.300073 1.494720 1.245977 1.398024 1.332270 1.632127 1.801236 1.633041 1.411350 1.550832 1.459244 1.600373 1.443790 1.659706 1.333662 1.264268 1.552856 1.080062 1.016333 1.547332 1.326216 1.347162 1.589736 1.871540 1.600901 1.433707 2.077350 2.420656 1.647525 1.554170 1.839590 1.653757 1.712941 1.756806 1.689677 1.851191 1.568311 2.009257 2.283938 2.187773 2.366713 1.962969 2.243545 2.282720 1.587355 2.042269 2.375854 2.370509 2.055029 2.678273 2.652974 1.265949 2.437918 2.357189 2.027981 1.401032 2.148285 2.721566 2.254838 2.689210 2.448227 2.459995 2.484742 2.349650 2.642767 2.252206 2.362390 2.792843 2.176082 3.184709 2.533010 2.525202 2.558453 2.905972 2.767106 3.029768 2.801658 2.758237 3.028649 2.812377 3.009984 3.056823 2.648302 2.968155 2.793790 2.608757 3.101534 2.952119 3.073981 3.042169 2.799433 2.443052 2.776789 2.684760 2.601656 2.842981 2.753288 2.637135 2.622779 2.779035 2.803807 2.992263 2.622034 2.570167 2.563576 2.580985 2.606731 2.653226 2.735066 2.856430 2.835712 2.821850 2.895346 2.837575 2.868063 5.098022 5.138850 5.091404 5.110144 57.409243 57.416598 57.415160 57.407177 57.415754 57.408878 57.410969 57.406276 57.397572 57.393128 57.389799 57.387883 57.378617 57.372679 57.378950 57.382627 105.845419 105.845730 105.844874 105.844678 9.191711972250D+02 PT3135.100S 2018-02-14T11:27:29.000+01:00 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 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.191003 -0.433719 -0.467148 -0.402906 -0.391371 -0.392618 -0.380648 -0.382027 -0.400617 -0.360129 -0.482540 -0.360175 0.107487 -0.710807 0.197314 0.127009 -0.326697 -0.195482 -0.363754 0.243264 0.198960 0.199346 0.195250 0.195716 0.190632 0.191672 0.194987 0.195226 0.214233 0.214861 0.190913 0.191171 0.243082 0.241624 0.196763 0.196924 0.217709 0.212623 0.212777 0.281966 0.260455 0.379635 0.380012 0.370029 0.00000 -9.99340 -9.98180 -9.98122 -9.92501 -9.92007 -9.91764 -9.89002 -9.88248 -9.87984 -9.87959 -9.87918 -9.87905 -9.87818 -9.87763 -9.87486 -1.01406 -0.99496 -0.97941 -0.93667 -0.79453 -0.72440 -0.71249 -0.70285 -0.69246 -0.68225 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-0.000007158 0.000004772 -0.000004079 -0.000003066 -0.000003096 0.000005113 0.000009019 -0.000003024 -0.000002484 0.000009267 0.000000069 -0.000013379 -0.000013415 0.000010958 -0.000001678 -0.000009772 0.000003626 -0.000000533 0.000004343 0.000009261 256.16879999999986 AuxInfo=1/0/N:14,12,10,8,6,5,7,9,11,17,19,15,13,20,16,18,1,4,2,3/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:44O1OOOCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s11;s12;s13;s2s15;s15;s3s16;s17;s4s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s17;s19;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000254296 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:14,12,10,8,6,5,7,9,11,17,19,15,13,20,16,18,1,4,2,3/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:44O1OOOCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s11;s12;s13;s2s15;s15;s3s16;s17;s4s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s17;s19;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25990.inp" -scrdir="/scratch/" chk=000254296-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 000254296 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000177 0.000049 0.067366 0.025638 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.365468e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1419.3291474919 248 576 248 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 44 44 44 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 0 256.16879999999986 AuxInfo=1/0/N:14,12,10,8,6,5,7,9,11,17,19,15,13,20,16,18,1,4,2,3/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:44O1OOOCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s11;s12;s13;s2s15;s15;s3s16;s17;s4s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s17;s19;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.323215 0.000000 6.144102 2.751602 0.000000 6.406963 4.842282 2.835316 0.000000 5.251513 6.414527 9.152488 10.685053 0.000000 6.724919 7.273225 10.019554 11.810879 1.545284 0.000000 4.342478 4.877204 7.621448 9.255065 1.545353 2.582395 0.000000 7.786775 8.770793 11.521194 13.217116 2.583155 1.545547 3.966103 0.000000 2.807748 4.334214 6.947097 8.192481 2.577156 3.961761 1.544685 5.160303 0.000000 9.216708 9.764968 12.491516 14.376679 3.966396 2.583032 5.165424 1.545504 6.507935 0.000000 2.432443 2.838682 5.409716 6.740232 3.944846 5.141957 2.559575 6.490478 1.538944 7.724973 0.000000 10.346006 11.227681 13.966540 15.766071 5.166610 3.966922 6.513112 2.583463 7.743747 1.545976 9.057682 0.000000 1.269879 3.061462 5.065004 5.763516 5.141387 6.482508 3.933344 7.724470 2.564550 9.051307 1.525823 10.307876 0.000000 11.743247 12.286929 14.993190 16.940846 6.507968 5.159863 7.742248 3.961994 9.069513 2.576837 10.301780 1.544214 11.620761 0.000000 2.394716 2.475417 3.763289 4.262616 6.519391 7.769890 5.187917 9.090616 3.970778 10.352717 2.629924 11.667428 1.505833 12.929482 0.000000 3.724744 1.399260 2.454459 3.740234 7.025196 8.086348 5.552663 9.517541 4.641628 10.643887 3.117885 12.048553 2.610867 13.204396 1.424114 0.000000 2.776463 3.739816 4.216758 3.701438 7.641135 8.981101 6.418736 10.224156 5.064154 11.553157 3.907094 12.807521 2.503060 14.123544 1.428237 2.431001 0.000000 4.850420 2.408257 1.440164 2.438484 8.438421 9.475411 6.958006 10.920055 6.050671 12.020769 4.532318 13.440385 3.882112 14.572241 2.458235 1.416067 2.777070 0.000000 4.177305 4.243081 3.753292 2.432662 8.957842 10.248639 7.669423 11.538821 6.385011 12.829837 5.116930 14.120885 3.825067 15.405667 2.491830 2.846098 1.402212 2.436319 0.000000 5.049128 3.716998 2.463114 1.393782 9.314843 10.472485 7.904619 11.859011 6.807574 13.046604 5.371858 14.417374 4.370582 15.616985 2.869151 2.468621 2.424276 1.410558 1.414752 0.000000 5.237192 6.792106 9.481361 10.882532 1.110086 2.180735 2.179167 2.806675 2.811623 4.254318 4.231902 5.280799 5.272596 6.687642 6.684765 7.294261 7.720448 8.694970 9.061766 9.502443 0.000000 5.188053 6.837712 9.536033 10.889866 1.110077 2.180265 2.179743 2.818603 2.795636 4.255779 4.236540 5.290597 5.256410 6.690459 6.687148 7.324039 7.704556 8.735363 9.050171 9.512990 1.775205 0.000000 7.031321 7.123935 9.829915 11.767919 2.180534 1.110482 2.805135 2.179888 4.252643 2.815532 5.251771 4.255673 6.659832 5.280683 7.851740 8.035165 9.120385 9.387166 10.336235 10.458367 2.542311 3.096062 0.000000 7.000055 7.186250 9.901754 11.789963 2.180057 1.110386 2.817428 2.179963 4.249421 2.806559 5.267969 4.252391 6.656698 5.272209 7.865970 8.078146 9.117118 9.441143 10.337683 10.482488 3.096027 2.530320 1.776058 0.000000 4.797772 4.666657 7.383132 9.206627 2.178527 2.816260 1.110717 4.251968 2.184361 5.287886 2.780421 6.691512 4.219614 7.824618 5.313164 5.486957 6.612368 6.846377 7.787883 7.891654 2.526567 3.094315 2.581739 3.154759 0.000000 4.767987 4.734454 7.456004 9.226339 2.179047 2.801016 1.110656 4.250607 2.182921 5.273480 2.801287 6.687318 4.218493 7.811309 5.331755 5.535327 6.612472 6.905722 7.791121 7.916477 3.094249 2.541629 3.109586 2.578613 1.776330 0.000000 7.781461 9.045181 11.778137 13.374484 2.816075 2.179986 4.252446 1.110266 5.283488 2.180477 6.668016 2.810355 7.813608 4.250878 9.209404 9.714527 10.284589 11.115593 11.619714 12.004689 2.582740 3.152372 2.531346 3.095383 4.434085 4.783889 0.000000 7.741739 9.090978 11.834858 13.387525 2.807203 2.180199 4.255115 1.110309 5.271852 2.180086 6.673791 2.813814 7.801897 4.251704 9.213656 9.744580 10.272391 11.155971 11.612383 12.018953 3.118350 2.586054 3.095532 2.539415 4.787503 4.454227 1.775753 0.000000 2.754190 4.891181 7.388799 8.451651 2.803764 4.256545 2.186105 5.276776 1.107260 6.693134 2.174062 7.822585 2.808093 9.204807 4.234435 5.047345 5.174350 6.411800 6.524854 7.064289 2.582301 3.102355 4.466076 4.789134 2.556983 3.101114 5.164951 5.435949 0.000000 2.698682 4.919949 7.425013 8.442688 2.825372 4.260177 2.186332 5.297830 1.106846 6.699080 2.174621 7.841302 2.786351 9.212299 4.231507 5.066904 5.153798 6.441635 6.505058 7.062368 3.162604 2.588524 4.795236 4.441482 3.102199 2.537383 5.491567 5.174566 1.763712 0.000000 9.447208 9.654501 12.340056 14.343255 4.257254 2.811115 5.281860 2.181264 6.692284 1.110444 7.800777 2.179756 9.182499 2.803596 10.417058 10.606513 11.665316 11.952633 12.903091 13.037388 4.456617 4.792515 2.586789 3.125062 5.168493 5.442451 2.538740 3.096443 6.833692 7.054464 0.000000 9.416410 9.702588 12.399561 14.359735 4.253374 2.814795 5.287610 2.180959 6.685721 1.110347 7.809320 2.179696 9.175474 2.801880 10.424329 10.638495 11.657553 11.994830 12.899829 13.054636 4.787747 4.441361 3.145736 2.581115 5.479045 5.159684 3.096451 2.534436 7.042544 6.812503 1.775999 0.000000 3.146484 2.512907 5.117102 6.664789 4.254213 5.268732 2.797200 6.688955 2.196235 7.813390 1.109506 9.204443 2.150076 10.370553 2.876117 3.035158 4.204227 4.403380 5.276931 5.354266 4.785590 4.469475 5.420432 5.159152 3.090141 2.580757 7.037806 6.833408 3.104352 2.569882 7.916840 7.740008 0.000000 3.164649 2.471021 5.068126 6.663156 4.252198 5.285811 2.815776 6.688108 2.195834 7.828593 1.108898 9.205782 2.153800 10.384335 2.860475 2.997396 4.203593 4.354010 5.278739 5.342441 4.434560 4.788284 5.159564 5.481202 2.577844 3.154847 6.801165 7.042903 2.552043 3.104161 7.746320 7.963528 1.745488 0.000000 10.339608 11.438779 14.174532 15.894202 5.284176 4.250939 6.687784 2.809949 7.823399 2.178114 9.182176 1.109271 10.371720 2.182455 11.756722 12.200650 12.852688 13.595486 14.183705 14.533548 5.162711 5.474210 4.441200 4.783308 6.804277 7.034768 2.580021 3.136815 7.744785 7.971325 2.532613 3.093309 9.457345 9.284051 0.000000 10.309766 11.478653 14.225664 15.908003 5.279652 4.252569 6.691247 2.808426 7.816360 2.178236 9.188240 1.109308 10.364077 2.182163 11.761878 12.227465 12.844184 13.631643 14.179366 14.547888 5.449209 5.168098 4.787703 4.446949 7.042067 6.817749 3.128276 2.582094 7.927885 7.756556 3.093485 2.533994 9.308970 9.464889 1.774484 0.000000 12.550950 13.301465 16.021084 17.909970 7.363787 6.100534 8.673534 4.782552 9.940125 3.540791 11.228407 2.205408 12.502736 1.105746 13.847223 14.180238 15.004180 15.559886 16.309488 16.572635 7.465005 7.471922 6.269651 6.263789 8.792657 8.784846 4.939534 4.941666 10.018767 10.033417 3.820333 3.818899 11.334285 11.339952 2.531658 2.531055 0.000000 11.961991 12.241641 14.909740 16.953917 6.726650 5.317397 7.860484 4.284931 9.241187 2.843446 10.398959 2.198067 11.762330 1.106584 13.021184 13.215818 14.254648 14.557870 15.506592 15.650402 6.853028 7.078957 5.203883 5.489081 7.785503 7.967440 4.475485 4.816208 9.344225 9.510871 2.617143 3.163565 10.489875 10.363310 2.548421 3.108398 1.787491 0.000000 11.935215 12.278215 14.957726 16.966007 6.722284 5.317902 7.862592 4.283258 9.234350 2.842893 10.403466 2.197900 11.754680 1.106554 13.024975 13.239813 14.246051 14.590927 15.501701 15.662882 7.072000 6.842734 5.503593 5.195848 7.994596 7.774384 4.813929 4.471915 9.496690 9.329642 3.165578 2.614738 10.354551 10.525750 3.108474 2.548130 1.787538 1.785684 0.000000 2.354332 4.612805 5.311071 4.601336 7.551538 8.980983 6.491104 10.111433 5.019948 11.512619 4.140643 12.681023 2.617928 14.057942 2.146912 3.405459 1.094865 3.871423 2.174671 3.425844 7.547639 7.510475 9.208427 9.185336 6.798903 6.779651 10.111636 10.079722 4.997551 4.958596 11.695330 11.670024 4.580677 4.592244 12.678564 12.653570 14.886111 14.245724 14.222491 0.000000 4.817165 5.334993 4.629602 2.658595 9.824804 11.165902 8.599758 12.407312 7.248518 13.738930 6.071472 14.990298 4.689371 16.309459 3.484937 3.938634 2.186918 3.424001 1.092771 2.169605 9.884106 9.856674 11.292313 11.278684 8.763363 8.750856 12.455363 12.433540 7.320238 7.284804 13.845507 13.828881 6.269319 6.285087 15.026986 15.010193 17.188203 16.438593 16.422258 2.538548 0.000000 5.281126 0.997429 2.172696 4.688230 7.219892 7.958502 5.674756 9.483205 5.268472 10.383335 3.802296 11.878020 4.029978 12.861973 3.269905 1.949817 4.375215 2.384882 4.605601 3.785985 7.645093 7.670702 7.749698 7.795450 5.395320 5.429614 9.804162 9.838273 5.855151 5.849608 10.223499 10.261870 3.355877 3.382245 12.131011 12.162810 13.901671 12.776027 12.805479 5.341743 5.671507 0.000000 6.562482 3.140186 0.993343 3.156946 9.445113 10.278347 7.924705 11.776238 7.295267 12.720797 5.781403 14.195850 5.486058 15.201743 4.224492 2.947985 4.670975 2.011857 4.190577 2.920180 9.695925 9.920923 9.992037 10.229750 7.560706 7.849213 11.970928 12.167048 7.635393 7.883573 12.491168 12.684665 5.615633 5.269889 14.352799 14.520756 16.231622 15.052449 15.212755 5.747284 5.025403 2.560790 0.000000 6.960830 4.742611 2.320667 0.994639 10.889715 11.919806 9.409605 13.371963 8.475860 14.455882 6.971309 15.886656 6.175383 16.998845 4.677997 3.868699 4.378668 2.465642 3.246822 1.959619 11.149131 11.143903 11.826474 11.838468 9.300163 9.301897 13.580066 13.585367 8.813273 8.782105 14.380061 14.389852 6.783281 6.815430 16.057903 16.065771 17.996625 16.976425 16.982975 5.360978 3.614927 4.387236 2.634080 0.000000 C16H24O4 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 0 256.16879999999986 AuxInfo=1/0/N:14,12,10,8,6,5,7,9,11,17,19,15,13,20,16,18,1,4,2,3/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:44O1OOOCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s11;s12;s13;s2s15;s15;s3s16;s17;s4s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s17;s19;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1421067 0.0688371 0.0651850 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= 14196 NPrTT= 71368 LenC2= 10291 LenP2D= 31993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.46D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 226 226 227 227 227 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -923.319853297898 -922.830632702144 0.489220595754 -923.298149205112 -0.467516502968 -921.900569853237 1.397579351875 -923.768474660890 -1.867904807654 -923.785046407487 -0.016571746596 -923.801868631779 -0.016822224292 -923.802936297724 -0.001067665945 -923.803183814426 -0.000247516703 -923.803204042469 -0.000020228043 -923.803357708895 -0.000153666426 -923.803358587754 -0.000000878859 -923.803359138944 -0.000000551190 -923.803360055347 -0.000000916402 -923.803360154559 -0.000000099212 -923.803360162646 -0.000000008087 -923.803360162913 -0.000000000267 -923.803360162938 -0.000000000025 -923.803360162949 -0.000000000011 -923.803360163 19 9.191708054114e+02 -4.994073510239e+03 1.731770197173e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206542 IEndB= 206542 NGot= 402653184 MDV= 402525035 LenX= 402525035 LenY= 402463090 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652492 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= 600000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 4.39D+02 1.32D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 2.02D+02 2.70D+00. 132 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 4.73D-01 6.89D-02. 131 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 4.40D-04 2.14D-03. 72 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 3.48D-08 1.80D-05. 7 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 2.92D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.15D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 608 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.567 9.403 189.020 -0.132 0.905 117.229 415.467 32.308 388.387 -1.630 0.879 200.575 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3481.700S 2018-02-14T11:42:11.000+01:00 -18.83191 -18.81460 -18.81420 -18.74106 -9.99538 -9.99340 -9.98181 -9.98122 -9.92502 -9.92008 -9.91765 -9.89003 -9.88249 -9.87985 -9.87960 -9.87919 -9.87906 -9.87819 -9.87764 -9.87486 -1.01406 -0.99496 -0.97941 -0.93667 -0.79454 -0.72441 -0.71249 -0.70285 -0.69246 -0.68225 -0.64894 -0.61191 -0.59259 -0.58395 -0.55584 -0.53889 -0.52131 -0.51683 -0.50528 -0.50214 -0.49533 -0.47332 -0.43557 -0.42351 -0.42168 -0.41302 -0.40737 -0.38924 -0.37713 -0.37164 -0.36825 -0.36547 -0.35990 -0.35757 -0.35234 -0.35104 -0.34302 -0.33040 -0.33035 -0.32268 -0.31315 -0.31102 -0.30329 -0.29502 -0.29150 -0.29090 -0.27838 -0.27657 -0.27278 -0.27003 -0.26605 -0.26477 -0.25098 -0.22468 -0.21255 -0.19400 -0.08459 -0.04719 -0.02626 -0.00223 0.04433 0.04865 0.07962 0.09089 0.09141 0.09496 0.10337 0.10475 0.11676 0.12991 0.13696 0.13890 0.14613 0.14947 0.15413 0.15469 0.15946 0.16544 0.16668 0.16978 0.17819 0.17994 0.18322 0.18779 0.19030 0.19391 0.20013 0.20274 0.20387 0.21942 0.22443 0.22597 0.23455 0.24196 0.24666 0.24940 0.25025 0.25368 0.25744 0.26062 0.26959 0.27814 0.28315 0.28364 0.29751 0.30225 0.31185 0.31449 0.31760 0.31978 0.32170 0.32969 0.33580 0.34553 0.35035 0.35480 0.35861 0.36570 0.37304 0.38080 0.38246 0.38424 0.38728 0.38924 0.39841 0.41774 0.42172 0.42527 0.44431 0.45218 0.45943 0.46191 0.46978 0.49094 0.49395 0.49789 0.50138 0.50652 0.51743 0.52699 0.53143 0.53748 0.55097 0.55843 0.56085 0.57648 0.58583 0.60022 0.62110 0.65346 0.66863 0.69134 0.70752 0.71093 0.71791 0.73351 0.74603 0.76908 0.80132 0.81691 0.82923 0.84385 0.84765 0.86594 0.88288 0.89167 0.92000 0.93510 0.93631 0.95182 0.96369 0.96711 0.97992 0.98376 0.98413 0.99349 1.00718 1.02317 1.02421 1.03772 1.04584 1.07160 1.08731 1.08976 1.09422 1.11530 1.12479 1.13018 1.14473 1.14839 1.15647 1.17507 1.17784 1.18212 1.18925 1.20431 1.23376 1.27852 1.29075 1.35000 1.39995 1.42466 1.48947 1.56914 1.64841 1.67782 1.71083 1.74801 22.27879 22.50231 22.51579 22.55332 22.56164 22.58037 22.59984 22.62748 22.65265 22.66872 22.67543 22.68706 22.69699 22.70158 22.70985 22.76923 41.47215 41.49475 41.51104 41.55662 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 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.228289 -0.430064 -0.493516 -0.411826 -0.384114 -0.380818 -0.373038 -0.373037 -0.386057 -0.352994 -0.486938 -0.356923 0.105150 -0.697161 0.224429 0.103559 -0.323568 -0.152662 -0.357334 0.234913 0.193844 0.194746 0.189611 0.190384 0.187160 0.188487 0.189662 0.189901 0.212794 0.217383 0.186667 0.187115 0.243741 0.244353 0.194947 0.195097 0.214776 0.209192 0.209413 0.288342 0.259391 0.380008 0.381878 0.371396 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 O O O O C C C C C C C C C C C C C C C C -0.228289 -0.050056 -0.111638 -0.040430 0.004477 -0.000824 0.002608 0.006527 0.044120 0.020789 0.001156 0.033121 0.105150 -0.063779 0.224429 0.103559 -0.035226 -0.152662 -0.097943 0.234913 0.00000 8.35103094e-01 1.98272042e+00 4.64429740e-01 2.78566921e+02 9.40278894e+00 1.89020198e+02 -1.31851275e-01 9.04830217e-01 1.17229415e+02 -5.4610 -0.0016 -0.0012 -0.0005 3.7287 14.0951 15.6516 22.5071 32.0382 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5979 21.9636 32.0296 39.1429 66.3159 71.5743 78.3309 91.9162 113.9767 125.2345 134.0392 149.3197 154.9632 161.4770 163.5785 226.1602 235.4798 240.1381 261.4976 289.6025 291.7458 308.9451 321.1931 328.4052 375.5407 405.3597 460.8411 480.5634 487.5652 498.8199 538.4855 551.1884 563.0045 602.5466 613.7240 620.2397 693.5954 714.6890 720.2292 726.0007 737.4062 753.4023 767.9841 814.4345 830.3083 871.0810 879.7800 888.0236 947.1762 979.6298 989.2639 990.9445 1009.6393 1012.0668 1025.8131 1041.9183 1068.5134 1076.6150 1080.6264 1089.2655 1100.8632 1111.5371 1123.8031 1146.9643 1163.1485 1183.9014 1193.8592 1212.2781 1213.5640 1231.0600 1246.5971 1255.8135 1269.6115 1273.4257 1280.1769 1285.3395 1288.9290 1295.0757 1295.3929 1319.8512 1335.5421 1346.6792 1354.6245 1357.8789 1366.8691 1389.1613 1407.7136 1413.2909 1434.7687 1459.3238 1460.5622 1463.2934 1466.1545 1472.1292 1477.7494 1478.6772 1484.6041 1488.4539 1492.7167 1563.6403 1603.8835 1622.1288 2947.1384 2949.2447 2950.4175 2954.8204 2961.4857 2967.9118 2970.8309 2973.0469 2981.9750 2986.6433 2991.5628 2994.7669 3008.9387 3013.4422 3025.3336 3038.3039 3055.5250 3067.4790 3069.4488 3155.0343 3181.7610 3458.1357 3505.6862 3509.0985 4.8308 3.3495 4.9587 1.9996 3.7435 2.6834 2.3308 3.7605 2.5554 1.8462 4.6538 2.1901 2.2090 4.8151 4.7691 4.5868 1.1121 2.9451 5.0468 3.4608 3.4222 5.3834 3.3742 2.0920 5.1217 4.1113 3.7613 3.1913 3.4762 6.9215 1.0990 4.8142 3.2304 3.7228 4.6898 1.0956 7.3928 1.4240 1.1118 1.5057 1.4481 6.2151 1.2757 1.3171 1.4013 6.0705 1.3266 1.9071 1.2622 4.9289 1.3173 4.5423 3.9361 1.1702 3.3733 3.1164 2.8456 2.4692 2.0902 2.3182 1.4074 1.6330 2.7489 1.5496 1.2165 1.8060 1.8952 1.5816 1.4937 2.0597 1.3174 1.4771 1.4719 1.1644 1.0618 1.0662 1.4109 1.0923 1.1293 1.4562 1.8864 1.5976 1.6978 1.6437 1.8487 1.2181 1.2262 5.2837 4.1209 1.0749 1.0740 1.0667 1.0798 1.0818 1.0424 1.0835 1.0888 1.0910 3.6459 7.7927 7.3678 7.0982 1.0589 1.0587 1.0591 1.0594 1.0589 1.0583 1.0369 1.0621 1.0964 1.0981 1.0608 1.1003 1.1016 1.0979 1.1045 1.1046 1.1028 1.1007 1.0993 1.0891 1.0960 1.0640 1.0649 1.0663 0.0007 0.0010 0.0030 0.0018 0.0097 0.0081 0.0084 0.0187 0.0196 0.0171 0.0493 0.0288 0.0313 0.0740 0.0752 0.1382 0.0363 0.1001 0.2033 0.1710 0.1716 0.3027 0.2051 0.1329 0.4256 0.3980 0.4706 0.4342 0.4869 1.0147 0.1878 0.8617 0.6033 0.7963 1.0408 0.2483 2.0954 0.4285 0.3398 0.4676 0.4639 2.0785 0.4433 0.5147 0.5692 2.7139 0.6050 0.8861 0.6672 2.7869 0.7596 2.6280 2.3640 0.7062 2.0914 1.9933 1.9142 1.6862 1.4381 1.6205 1.0049 1.1887 2.0455 1.2011 0.9697 1.4914 1.5915 1.3695 1.2961 1.8391 1.2062 1.3725 1.3978 1.1125 1.0252 1.0379 1.3811 1.0794 1.1165 1.4946 1.9825 1.7070 1.8356 1.7856 2.0350 1.3850 1.4317 6.2181 4.9981 1.3487 1.3499 1.3457 1.3675 1.3813 1.3412 1.3958 1.4140 1.4241 4.7864 11.2257 11.1670 11.0045 5.4189 5.4258 5.4319 5.4495 5.4716 5.4921 5.3920 5.5310 5.7444 5.7709 5.5934 5.8142 5.8764 5.8741 5.9562 6.0076 6.0664 6.1022 6.1021 6.3875 6.5371 7.4970 7.7112 7.7364 0.1260 0.3606 0.9153 0.5062 1.0618 0.1435 0.2002 0.6141 0.4958 0.3551 1.7798 0.1267 0.0407 0.9475 1.8343 16.2693 0.0012 43.5749 14.2834 4.9795 5.4141 8.0131 15.5386 4.4555 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