Gaussian 09 GINC-KIMIK2075 CBGUSER 000238791 EM64L-G09RevD.01 11-Jan-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 336.21039999999977 0 1 AuxInfo=1/0/N:21,22,25,26,23,24,11,12,17,18,19,20,13,14,7,8,15,16,9,10,5,6,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:48OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s7;s8;s11;s12;s3s9;s4s10;s13s15;s14s16;s5s13;s6s14;s19;s20;s1;s2;s3;s4;s11;s12;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26004.inp" -scrdir="/scratch/" chk=000238791.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238791 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 9 23 10 24 15 25 16 26 19 20 8 9 11 10 12 15 16 13 27 14 28 17 19 18 20 17 18 29 30 21 22 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.3687 1.4522 1.3719 1.4518 1.3874 1.4491 1.3877 1.4477 1.2154 1.2138 1.475 1.4138 1.4066 1.4119 1.4065 1.4263 1.4263 1.3935 1.094 1.3961 1.0993 1.4089 1.4942 1.4061 1.4952 1.3888 1.3906 1.0934 1.087 1.5024 1.5043 1.0979 1.0977 1.1007 1.0966 1.0969 1.1014 1.0949 1.0963 1.0955 1.0938 1.096 1.0963 1.0942 1.0942 1.0971 1.0938 1.0935 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 9 10 15 16 8 8 9 7 7 10 1 1 7 2 2 8 7 7 13 8 8 14 11 11 17 12 12 18 3 3 9 4 4 10 13 13 15 14 14 16 5 5 13 6 6 14 19 19 19 31 31 32 20 20 20 34 34 35 1 1 1 37 37 38 2 2 2 40 40 41 3 3 3 43 43 44 4 4 4 46 46 47 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 25 26 9 11 11 10 12 12 7 15 15 8 16 16 13 27 27 14 28 28 17 19 19 18 20 20 9 17 17 10 18 18 15 29 29 16 30 30 13 21 21 14 22 22 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 118.8927 118.5639 117.1069 117.4088 121.019 119.9291 119.0512 121.2647 120.0417 118.6931 113.9148 126.6181 119.4667 114.3227 126.0892 119.5499 121.1498 118.0724 120.7734 121.4221 119.2186 119.3546 119.9646 122.8458 117.1885 120.0666 117.8242 122.109 114.9889 124.6115 120.3995 114.6498 124.5971 120.7506 119.9661 118.2518 121.7818 119.5155 119.9793 120.5026 121.1167 120.8718 118.0107 121.2999 120.7802 117.9165 111.8052 111.8467 110.7247 107.6892 107.2752 107.2655 112.0454 111.6229 110.4981 108.1859 107.3709 106.8831 110.0609 101.4655 109.9847 111.9255 111.2483 111.7444 110.5445 101.6166 109.5541 111.6309 111.1873 111.9173 110.4175 110.4382 101.5701 111.8462 111.0495 111.078 110.3428 110.5843 101.565 112.0749 110.836 110.971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 9 9 9 24 24 10 10 10 25 25 15 15 15 26 26 16 16 16 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 1 1 7 7 2 2 8 8 7 7 27 27 8 8 28 28 11 11 19 19 11 11 17 17 12 12 20 20 12 12 18 18 3 3 9 9 4 4 10 10 5 5 5 13 13 13 6 6 6 14 14 14 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 9 9 23 23 23 10 10 24 24 24 15 15 25 25 25 16 16 26 26 26 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 7 15 37 38 39 8 16 40 41 42 9 17 43 44 45 10 18 46 47 48 10 12 10 12 1 15 1 15 13 27 13 27 2 16 2 16 14 28 14 28 3 17 3 17 4 18 4 18 17 19 17 19 18 20 18 20 15 29 15 29 5 21 5 21 16 30 16 30 6 22 6 22 13 29 13 29 14 30 14 30 31 32 33 31 32 33 34 35 36 34 35 36 179.2544 -0.9666 -61.2974 -179.9619 61.6141 166.1592 -16.1167 -53.1041 -171.7201 69.7634 -179.8887 0.1356 62.1741 -62.0516 -179.9595 174.6046 -5.9697 64.6132 -59.9556 -177.8003 -135.271 44.9846 45.0243 -134.7201 -0.2863 179.9174 179.4209 -0.3753 179.6996 -1.065 -0.0109 179.2245 -2.319 179.795 177.4288 -0.4572 -179.677 -0.4719 0.572 179.7772 0.6759 -179.3473 -179.5562 0.4206 1.9937 -177.4562 179.6097 0.1598 0.3601 179.9681 -178.8547 0.7533 -0.3778 179.7644 -179.5819 0.5603 -0.3154 179.5027 -179.9452 -0.1271 -174.4673 5.8512 5.151 -174.5306 0.0643 -179.3421 179.9158 0.5094 13.35 -165.9872 -166.5047 14.1581 179.9002 0.0887 -0.0742 -179.8857 -179.3518 0.0514 0.0408 179.444 -120.4376 118.6994 -0.8767 59.2448 -61.6183 178.8056 -126.4244 112.0602 -6.7369 52.9165 -68.5989 172.6039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 288 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 16866 LenP2D= 51612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.70D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00183 0.00390 0.00489 0.00707 0.00751 0.00846 0.00876 0.01056 0.01084 0.01203 0.01687 0.01697 0.01718 0.01782 0.01815 0.01859 0.01923 0.01950 0.01983 0.02012 0.02034 0.02055 0.02068 0.02095 0.02114 0.02138 0.02245 0.02252 0.02521 0.02603 0.03216 0.03371 0.07230 0.07266 0.07275 0.07439 0.09930 0.09959 0.10073 0.10156 0.10611 0.10613 0.10634 0.10892 0.15180 0.15428 0.15854 0.15957 0.15991 0.15996 0.15999 0.16000 0.16002 0.16006 0.16006 0.16012 0.16032 0.16035 0.16053 0.16080 0.16128 0.16142 0.16266 0.16442 0.16508 0.16958 0.22080 0.23398 0.23449 0.23538 0.23803 0.24064 0.24155 0.24731 0.24965 0.24991 0.25004 0.25013 0.25024 0.25035 0.25181 0.25417 0.25630 0.26620 0.28251 0.29168 0.31356 0.32019 0.32444 0.32881 0.33381 0.33549 0.33637 0.33833 0.33924 0.33943 0.33956 0.34003 0.34021 0.34055 0.34091 0.34136 0.34210 0.34215 0.34335 0.34345 0.34375 0.34389 0.34417 0.34471 0.34548 0.34895 0.35267 0.35941 0.37497 0.38488 0.38754 0.38898 0.39358 0.41360 0.42333 0.43243 0.43514 0.44113 0.44810 0.45723 0.46545 0.46720 0.47071 0.47350 0.48568 0.49054 0.52200 0.59795 0.80590 0.85749 0.97548 RFO step: Lambda=-5.55663971D-09. 1 2 3 0.00117243 0.00000225 0.00000000 0.00000209 0.00000004 0.00000004 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 R47 R48 R49 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 A82 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 2.63881 2.79891 2.64746 2.79975 2.65575 2.77263 2.65738 2.76833 2.39931 2.39667 2.82596 2.69481 2.67643 2.69345 2.67196 2.71383 2.70938 2.66962 2.06353 2.66939 2.06508 2.68526 2.83053 2.68726 2.83327 2.65172 2.65946 2.06790 2.06565 2.88340 2.88694 2.08992 2.08949 2.07966 2.09057 2.09038 2.07944 2.07924 2.07881 2.09072 2.08997 2.07922 2.08209 2.09121 2.09095 2.07843 2.09215 2.09280 2.07827 2.09084 2.05447 2.04459 2.05065 2.10316 2.10042 2.07924 2.11514 2.09993 2.06775 2.04367 2.14637 2.08802 2.06458 2.12314 2.09399 2.11606 2.06322 2.10390 2.12768 2.10171 2.05379 2.08444 2.14055 2.05814 2.08366 2.06621 2.13332 2.02464 2.16160 2.09650 2.01646 2.16543 2.10116 2.10168 2.04513 2.13613 2.09192 2.09440 2.09681 2.10611 2.10058 2.07649 2.11056 2.09617 2.07645 1.93723 1.94027 1.90201 1.87150 1.90482 1.90747 1.93886 1.94037 1.90050 1.87799 1.90213 1.90336 1.93522 1.82153 1.92452 1.94339 1.92306 1.91392 1.91702 1.82842 1.93332 1.91855 1.93050 1.93361 1.94268 1.93785 1.83309 1.91249 1.91797 1.91850 1.93957 1.94501 1.83378 1.91509 1.91446 1.91434 -2.34813 0.90276 -1.17026 3.01865 0.96446 2.16136 -1.03864 -1.02715 -3.08690 1.11057 3.08894 -0.02057 1.09250 -1.04315 -3.11598 -3.08255 0.04102 1.03800 -1.10387 3.10732 -2.31128 0.85951 0.85971 -2.25269 0.13300 -3.11406 -3.03763 -0.00151 3.09264 -0.04524 -0.01996 3.12534 -0.01789 -3.10209 3.09504 0.01084 3.12031 -0.02544 0.00712 -3.13862 -0.05670 3.05410 -3.08633 0.02447 0.02099 -3.10329 3.10321 -0.02107 0.01846 -3.13482 -3.12692 0.00298 -0.01499 3.12428 3.13065 -0.01327 0.00496 3.12342 -3.12550 -0.00704 -3.14039 0.00011 -0.01032 3.13018 0.00460 -3.12518 -3.13458 0.01882 -0.02227 3.12279 3.11693 -0.02119 3.08203 -0.03519 -0.02624 3.13973 -3.10955 0.02022 0.01318 -3.14024 -2.09327 2.10837 0.00495 1.04941 -1.03213 -3.13554 -2.08284 2.10948 0.01209 1.05532 -1.03555 -3.13294 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00036 0.00036 0.00020 0.00020 0.00020 -0.00002 -0.00007 0.00009 0.00008 0.00008 0.00000 0.00000 -0.00008 -0.00008 -0.00008 -0.00002 0.00005 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00007 0.00006 0.00000 0.00000 -0.00004 -0.00001 0.00003 0.00005 -0.00003 0.00002 -0.00004 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00004 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00006 -0.00007 0.00001 0.00013 0.00004 0.00017 0.00009 0.00004 0.00002 -0.00001 -0.00003 0.00004 -0.00004 0.00004 -0.00003 -0.00007 -0.00007 -0.00005 -0.00007 -0.00007 -0.00006 -0.00105 -0.00105 -0.00092 -0.00097 -0.00097 -0.00084 0.00006 -0.00001 0.00004 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00012 -0.00014 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00016 -0.00018 -0.00001 0.00000 0.00009 -0.00007 0.00002 0.00004 -0.00012 0.00002 0.00009 -0.00005 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00168 0.00182 0.00302 0.00296 0.00306 0.00000 0.00002 -0.00005 -0.00004 -0.00002 -0.00037 -0.00036 0.00027 0.00026 0.00027 0.00019 0.00020 -0.00023 -0.00023 -0.00023 -0.00002 0.00001 -0.00001 0.00002 0.00016 0.00001 0.00015 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00006 0.00004 0.00003 0.00001 0.00001 0.00007 0.00004 0.00010 -0.00013 -0.00014 0.00001 0.00000 -0.00007 -0.00008 -0.00004 -0.00006 0.00002 0.00003 0.00002 0.00004 -0.00004 0.00003 -0.00010 -0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00005 -0.00008 -0.00002 0.00034 0.00025 0.00041 0.00032 0.00000 -0.00004 0.00001 -0.00003 0.00004 -0.00002 0.00006 0.00000 -0.00006 -0.00005 -0.00004 -0.00009 -0.00008 -0.00008 -0.00169 -0.00168 -0.00148 -0.00160 -0.00159 -0.00139 2.63887 2.79890 2.64750 2.79972 2.65575 2.77263 2.65737 2.76833 2.39931 2.39666 2.82595 2.69479 2.67645 2.69344 2.67195 2.71382 2.70937 2.66961 2.06353 2.66938 2.06508 2.68526 2.83053 2.68725 2.83327 2.65172 2.65947 2.06790 2.06565 2.88340 2.88695 2.08992 2.08949 2.07966 2.09054 2.09040 2.07943 2.07926 2.07879 2.09076 2.08998 2.07922 2.08210 2.09121 2.09094 2.07843 2.09214 2.09279 2.07827 2.09060 2.05443 2.04457 2.05066 2.10317 2.10041 2.07924 2.11516 2.09993 2.06774 2.04379 2.14623 2.08802 2.06455 2.12314 2.09402 2.11605 2.06323 2.10390 2.12768 2.10174 2.05375 2.08446 2.14054 2.05813 2.08366 2.06620 2.13332 2.02463 2.16159 2.09652 2.01647 2.16543 2.10114 2.10165 2.04513 2.13616 2.09191 2.09439 2.09682 2.10611 2.10057 2.07651 2.11055 2.09617 2.07646 1.93724 1.94025 1.90200 1.87150 1.90483 1.90748 1.93903 1.94019 1.90049 1.87799 1.90222 1.90329 1.93524 1.82157 1.92440 1.94341 1.92315 1.91387 1.91703 1.82841 1.93334 1.91854 1.93051 1.93359 1.94269 1.93784 1.83307 1.91249 1.91798 1.91851 1.93956 1.94502 1.83378 1.91510 1.91448 1.91433 -2.34645 0.90458 -1.16724 3.02161 0.96752 2.16135 -1.03862 -1.02720 -3.08693 1.11056 3.08858 -0.02093 1.09277 -1.04289 -3.11571 -3.08236 0.04122 1.03777 -1.10410 3.10709 -2.31130 0.85952 0.85970 -2.25268 0.13316 -3.11405 -3.03748 -0.00150 3.09262 -0.04527 -0.01997 3.12532 -0.01783 -3.10205 3.09507 0.01085 3.12032 -0.02537 0.00717 -3.13852 -0.05683 3.05396 -3.08632 0.02447 0.02092 -3.10338 3.10317 -0.02113 0.01848 -3.13478 -3.12690 0.00302 -0.01503 3.12431 3.13055 -0.01330 0.00494 3.12344 -3.12553 -0.00703 -3.14043 0.00010 -0.01034 3.13019 0.00459 -3.12513 -3.13466 0.01880 -0.02193 3.12304 3.11734 -0.02088 3.08203 -0.03523 -0.02623 3.13970 -3.10951 0.02020 0.01324 -3.14024 -2.09333 2.10832 0.00491 1.04932 -1.03221 -3.13562 -2.08453 2.10780 0.01061 1.05372 -1.03714 -3.13433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.010363 0.001172 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.212037e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 9 23 10 24 15 25 16 26 19 20 8 9 11 10 12 15 16 13 27 14 28 17 19 18 20 17 18 29 30 21 22 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.3964 1.4811 1.401 1.4816 1.4054 1.4672 1.4062 1.4649 1.2697 1.2683 1.4954 1.426 1.4163 1.4253 1.4139 1.4361 1.4337 1.4127 1.092 1.4126 1.0928 1.421 1.4979 1.422 1.4993 1.4032 1.4073 1.0943 1.0931 1.5258 1.5277 1.1059 1.1057 1.1005 1.1063 1.1062 1.1004 1.1003 1.1001 1.1064 1.106 1.1003 1.1018 1.1066 1.1065 1.0999 1.1071 1.1075 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 9 10 15 16 8 8 9 7 7 10 1 1 7 2 2 8 7 7 13 8 8 14 11 11 17 12 12 18 3 3 9 4 4 10 13 13 15 14 14 16 5 5 13 6 6 14 19 19 19 31 31 32 20 20 20 34 34 35 1 1 1 37 37 38 2 2 2 40 40 41 3 3 3 43 43 44 4 4 4 46 46 47 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 25 26 9 11 11 10 12 12 7 15 15 8 16 16 13 27 27 14 28 28 17 19 19 18 20 20 9 17 17 10 18 18 15 29 29 16 30 30 13 21 21 14 22 22 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 119.7962 117.7125 117.1464 117.4937 120.5022 120.3453 119.1315 121.1888 120.3173 118.4734 117.0934 122.9777 119.6347 118.2917 121.6469 119.9769 121.2411 118.214 120.5445 121.9071 120.4192 117.6733 119.4297 122.6445 117.9225 119.3848 118.3851 122.23 116.0035 123.8503 120.1207 115.5346 124.0699 120.3875 120.4172 117.1776 122.3913 119.8579 120.0003 120.1383 120.6714 120.3543 118.9743 120.926 120.1019 118.9718 110.9953 111.1692 108.9772 107.2289 109.1382 109.2902 111.0886 111.175 108.8905 107.6009 108.9838 109.0543 110.88 104.3662 110.2671 111.3478 110.1832 109.6597 109.8371 104.7605 110.7713 109.9249 110.6093 110.7877 111.3073 111.0307 105.0283 109.5773 109.8917 109.922 111.1291 111.4411 105.0677 109.7268 109.6907 109.6834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 9 9 9 24 24 10 10 10 25 25 15 15 15 26 26 16 16 16 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 1 1 7 7 2 2 8 8 7 7 27 27 8 8 28 28 11 11 19 19 11 11 17 17 12 12 20 20 12 12 18 18 3 3 9 9 4 4 10 10 5 5 5 13 13 13 6 6 6 14 14 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 9 9 23 23 23 10 10 24 24 24 15 15 25 25 25 16 16 26 26 26 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 7 15 37 38 39 8 16 40 41 42 9 17 43 44 45 10 18 46 47 48 10 12 10 12 1 15 1 15 13 27 13 27 2 16 2 16 14 28 14 28 3 17 3 17 4 18 4 18 17 19 17 19 18 20 18 20 15 29 15 29 5 21 5 21 16 30 16 30 6 22 6 22 13 29 13 29 14 30 14 30 31 32 33 31 32 33 34 35 36 34 35 -134.5381 51.7243 -67.051 172.9559 55.2593 123.8366 -59.5096 -58.8515 -176.8663 63.631 176.9835 -1.1788 62.5957 -59.7678 -178.5322 -176.617 2.3501 59.4731 -63.247 178.0364 -132.4264 49.2462 49.2577 -129.0698 7.6205 -178.4226 -174.0433 -0.0864 177.1953 -2.5923 -1.1435 179.0688 -1.0248 -177.7364 177.3327 0.6211 178.7804 -1.4575 0.4082 -179.8298 -3.2485 174.9871 -176.8337 1.4019 1.2025 -177.8056 177.801 -1.2071 1.0578 -179.6118 -179.1594 0.1709 -0.859 179.0081 179.3728 -0.7602 0.2842 178.9585 -179.0777 -0.4033 -179.9311 0.0061 -0.5911 179.346 0.2636 -179.0598 -179.5982 1.0785 -1.2759 178.9228 178.5871 -1.2142 176.5873 -2.0161 -1.5032 179.8934 -178.1641 1.1583 0.7554 -179.9222 -119.9358 120.8007 0.2839 60.1268 -59.1367 -179.6535 -119.3378 120.8642 0.6927 60.4651 -59.3328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 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2.432602 6.264637 4.648343 7.999959 0.000000 6.568922 3.961258 6.567846 6.331256 3.163637 8.944260 4.312850 5.047217 5.300013 4.908951 2.966201 6.289769 2.901775 7.238183 5.254544 6.073060 4.231424 7.138385 2.183867 8.579657 1.105712 9.706154 7.771535 4.799789 6.995194 7.660443 2.415185 6.725346 4.638013 8.062135 1.780474 0.000000 7.654976 5.693432 7.129287 8.009387 2.525925 9.988781 5.498711 6.414933 6.288014 6.502709 4.083084 7.521177 3.512251 8.551920 5.923126 7.669039 4.652558 8.612224 2.152069 9.776680 1.100511 10.961546 8.669223 6.589348 7.261569 9.295249 3.732460 7.770584 4.707302 9.543176 1.797852 1.799362 0.000000 6.392350 6.642716 9.148097 5.075303 11.415206 3.153112 6.673168 5.292480 7.121438 5.314513 7.767546 4.241379 9.058829 2.912753 8.533458 4.313061 9.389027 2.971390 10.281741 2.184938 10.316068 1.106283 6.715123 7.147091 10.607716 4.747147 7.722012 4.663318 10.461686 2.411280 9.772324 10.005727 11.381541 0.000000 6.879609 6.628903 9.468442 5.065721 11.066909 3.162261 6.652781 5.284166 7.321043 5.313828 7.527542 4.227521 8.832837 2.906097 8.682572 4.312356 9.341112 2.972585 9.904483 2.185951 9.768394 1.106183 7.245687 7.402197 10.881229 4.707654 7.321675 4.643019 10.401295 2.413881 9.070482 9.545343 10.779709 1.785382 0.000000 6.819101 7.678511 9.385972 6.423145 11.721652 2.520709 7.173794 5.944483 7.516467 6.289236 8.240515 4.652842 9.437640 3.514073 8.838572 5.487313 9.695768 4.081625 10.646108 2.152504 10.739572 1.100392 6.833016 8.422972 10.801264 6.184710 8.254367 4.721797 10.721763 3.716524 10.080832 10.604630 11.780711 1.796310 1.797017 0.000000 2.136823 6.687497 2.245315 8.269548 7.118835 5.568446 4.208559 4.866068 2.853799 6.102872 5.257037 4.720926 5.319170 5.834350 2.964274 7.019437 4.329366 6.902909 6.722864 6.172654 7.897195 7.588662 1.100289 7.308027 3.430354 9.360115 6.257575 4.035262 4.886871 7.820604 7.936160 8.045153 8.818028 7.796053 8.344961 7.903681 0.000000 2.052407 6.418975 3.839434 7.413978 8.266580 4.249305 4.343956 4.413504 3.340627 5.548462 5.665119 3.894164 6.150331 4.675557 4.118553 6.139763 5.487400 5.765492 7.636752 4.804735 8.579862 6.092275 1.100059 6.977608 5.168734 8.308928 6.490976 3.282531 6.261154 6.546169 8.482433 8.585242 9.598212 6.196590 6.957873 6.366803 1.817138 0.000000 2.133776 6.302329 3.302839 7.560495 7.207114 3.987705 3.728554 4.075880 2.767101 5.446887 4.853591 3.531620 5.206424 4.587268 3.362747 6.198006 4.567008 5.842247 6.617811 4.731818 7.582188 6.193104 1.106362 7.189480 4.574094 8.536801 5.705749 2.600585 5.311753 6.719358 7.370269 7.787900 8.557133 6.590414 6.894073 6.446972 1.809607 1.803631 0.000000 4.703353 2.128443 6.319966 3.503165 7.149960 7.227251 3.906662 3.579956 4.552757 2.752757 4.313235 4.693795 5.243837 5.126026 5.434454 3.442431 5.739362 4.594204 6.153318 6.526620 6.231508 7.357360 6.144933 1.105966 7.393230 4.787217 4.298745 5.521343 6.628041 5.352536 6.475536 5.423402 7.162378 7.053954 7.546288 8.359392 6.657224 6.302856 6.734759 0.000000 5.912414 2.058222 7.092661 3.799029 6.562506 8.344095 4.450509 4.335944 5.369936 3.336171 4.270335 5.635944 5.071240 6.115885 6.016377 4.091881 5.892684 5.456475 5.561117 7.602007 5.290571 8.415136 7.393462 1.100275 7.975710 5.112136 3.927024 6.492435 6.668276 6.191054 5.633170 4.304200 6.076084 8.224561 8.401381 9.463315 7.851829 7.733118 7.853581 1.806420 0.000000 6.020882 2.137006 7.828827 2.264520 7.939970 7.542225 4.811060 4.114139 5.799861 2.798957 5.010641 5.124430 6.123501 5.191313 6.782724 2.905169 6.924162 4.233698 6.821115 6.612022 6.492362 7.168414 7.445962 1.101796 8.928879 3.435002 4.595854 6.132671 7.844178 4.760886 6.570476 5.573398 7.370544 6.845054 7.110467 8.248066 8.102162 7.571061 7.865941 1.815202 1.812471 0.000000 4.826801 7.684047 2.134781 10.076123 4.596091 8.530758 5.179649 6.564148 4.133719 7.689091 5.198359 7.007431 4.224204 8.400423 2.782585 8.994974 2.856126 9.304073 4.930610 9.061089 6.435002 10.584557 4.700595 8.430618 1.106622 11.416228 6.230698 6.438596 2.350450 10.368874 6.766604 6.946150 6.965994 10.962560 11.074305 11.014011 3.973083 5.712117 4.787780 8.046442 8.490559 9.465972 0.000000 4.747450 7.162109 2.131247 9.675563 4.563176 9.062890 5.104192 6.493629 4.085938 7.394229 5.112181 7.186892 4.159581 8.552591 2.758169 8.747453 2.829144 9.254195 4.867566 9.404316 6.349969 10.886080 4.981555 7.622666 1.106482 11.068381 6.130435 6.838502 2.359721 10.325413 6.909745 6.617547 6.886374 11.100361 11.387715 11.435296 4.243226 5.876579 5.421702 7.134671 7.567784 8.695535 1.808175 0.000000 4.694320 8.136217 2.049209 10.399169 6.033525 8.728559 5.750742 6.992672 4.457965 8.084415 6.098358 7.361627 5.348153 8.678862 3.328293 9.321462 3.932844 9.580375 6.260388 9.274253 7.746939 10.754616 4.381749 8.648712 1.099858 11.704144 7.181387 6.798007 3.658962 10.608225 8.136257 8.070847 8.358210 10.991265 11.386258 11.150669 3.396193 5.181164 4.797363 8.049696 8.782307 9.661592 1.806250 1.806470 0.000000 7.610842 4.721267 10.030054 2.130963 10.307397 6.236337 6.491031 5.116266 7.634880 4.083227 6.899593 5.129366 8.296621 4.189620 8.932896 2.762247 9.213677 2.849568 9.040975 5.003377 8.459754 4.725005 8.651127 5.045007 11.348486 1.107117 6.267690 6.138690 10.265456 2.351071 7.952486 7.839969 9.364037 4.527190 4.106309 5.749424 9.641710 8.575696 8.632077 5.617644 5.851352 4.308814 11.658803 11.471836 12.063180 0.000000 7.249790 4.791258 9.814502 2.135085 10.764439 6.284065 6.590412 5.195112 7.525354 4.139539 7.239156 5.208559 8.619669 4.243986 8.873867 2.793932 9.348979 2.874909 9.533709 5.044179 9.159712 4.736929 8.289765 4.693961 11.175461 1.107460 6.803226 6.227015 10.415170 2.334252 8.817242 8.460544 10.123047 4.152993 4.479742 5.762427 9.251347 8.040858 8.472183 4.971457 5.626673 3.861328 11.644991 11.273445 11.779274 1.811041 0.000000 8.127586 4.642927 10.435592 2.047725 10.538714 7.593166 6.988274 5.749073 8.120138 4.448442 7.302690 6.097432 8.636401 5.362180 9.347632 3.330421 9.570441 3.946566 9.300830 6.368418 8.674745 6.188768 9.326838 4.447153 11.695981 1.099772 6.651267 7.176603 10.583402 3.637214 8.365500 7.870258 9.524580 5.779866 5.733798 7.239677 10.230339 9.245903 9.495198 5.059384 5.119368 3.458156 12.115037 11.662855 12.413425 1.804359 1.804559 0.000000 0.2608362 0.1313411 0.1003781 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= 291 291 291 291 291 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 16807 LenP2D= 51223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.95D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 291 291 291 291 291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1224.59733678130 -1224.60885579719 -0.011519015890 -1224.90511648778 -0.296260690588 -1224.97587279585 -0.070756308069 -1225.03260634906 -0.056733553211 -1225.03814258662 -0.005536237556 -1225.03862740927 -0.000484822654 -1225.03870845307 -0.000081043799 -1225.03872301622 -0.000014563154 -1225.03873436618 -0.000011349959 -1225.03874301461 -0.000008648424 -1225.03874071941 0.000002295198 -1225.03874343171 -0.000002712303 -1225.03874347239 -0.000000040677 -1225.03874347337 -0.000000000981 -1225.03874347351 -0.000000000138 -1225.03874347356 -0.000000000051 -1225.03874347 17 1.220815946019e+03 -7.579427351555e+03 2.775534097137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 402653184 MDV= 402463003 LenX= 402463003 LenY= 402370146 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. 1.58833641e+00 2.10670984e-01 -1.53554527e+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 45 46 47 48 8 8 8 8 8 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 -0.000573659 0.003773069 -0.001749980 0.000514828 -0.001211799 -0.003064196 -0.007351316 0.002242905 0.000938852 0.007343409 -0.003976385 -0.001281210 -0.078799284 0.011209746 0.000211146 -0.033707014 0.025215583 0.067207808 -0.003326869 -0.008442036 -0.003642500 0.003685055 0.007109192 0.008923019 0.002226508 -0.015511119 -0.001828936 0.000075703 0.003650357 0.014117322 0.007188639 -0.007016797 -0.000205271 -0.009504846 0.002446163 0.006522375 -0.009834959 -0.006613600 -0.000824703 0.006073376 0.003672337 0.008948447 0.008352442 0.000184376 -0.000327239 -0.010679947 -0.000338077 -0.002043097 -0.006686433 0.002497980 0.000312541 0.005408555 0.001743414 -0.001355795 0.065541856 -0.003711497 0.001159291 0.022506471 -0.021618317 -0.056865721 0.001794227 -0.017319000 -0.003214163 0.016276245 0.005438654 0.002683878 0.015038104 0.012006219 0.003130544 -0.013983613 -0.008481005 -0.010110155 0.005902623 0.010430880 0.002395601 -0.006823487 -0.007218398 -0.009302462 -0.002176505 0.001883992 0.001584339 0.004916783 -0.003335847 -0.003072695 -0.000515645 -0.001223987 -0.000365883 0.003924904 -0.000395259 -0.000906920 0.004450981 0.000237416 0.003519233 0.004609270 0.001214570 -0.003383428 -0.003075505 0.001919369 0.000113821 0.000449987 0.000737349 -0.006239577 0.002248185 -0.006145956 -0.001983572 -0.002641062 -0.000008809 0.002085883 -0.000723325 0.005609061 0.000333899 0.000391395 0.007469535 0.001796324 -0.000362750 0.005232872 0.001874527 0.001941801 0.001023403 -0.005448423 -0.000642274 -0.002070588 -0.007676747 -0.000260848 -0.001535669 -0.006226595 -0.006348414 -0.003785154 0.004165144 -0.006746266 -0.001456219 -0.004966044 -0.008386163 0.001804834 0.000793808 0.007264452 -0.002992772 0.004651833 0.006518708 0.006348065 -0.000075001 0.008505676 -0.000693049 -0.001309321 0.078799284 0.013296750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1225.06866457498 -1225.06864766402 0.000016910966 -1225.06865259330 -0.000004929285 -1225.06880165493 -0.000149061627 -1225.06880823490 -0.000006579970 -1225.06880601744 0.000002217458 -1225.06880842611 -0.000002408668 -1225.06880849704 -0.000000070928 -1225.06880849789 -0.000000000854 -1225.06880849804 -0.000000000151 -1225.06880849805 -0.000000000008 -1225.06880850 11 1.219257548181e+03 -7.515736858909e+03 2.744572386902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 402653184 MDV= 402463003 LenX= 402463003 LenY= 402370146 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807914 -18.799481 -18.786997 -18.784608 -18.748252 -18.741808 -9.987697 -9.980477 -9.977847 -9.973737 -9.971319 -9.970777 -9.965134 -9.954098 -9.941405 -9.935765 -9.926983 -9.922892 -9.921302 -9.920040 -9.913064 -9.907741 -9.907674 -9.907648 -9.900351 -9.890482 -0.986513 -0.978655 -0.958557 -0.955266 -0.942244 -0.935421 -0.795187 -0.779511 -0.722426 -0.706445 -0.702291 -0.677928 -0.667674 -0.664383 -0.651954 -0.644785 -0.628003 -0.618857 -0.576788 -0.562057 -0.550356 -0.539152 -0.510309 -0.483800 -0.472988 -0.468119 -0.458861 -0.455955 -0.450041 -0.437510 -0.428532 -0.423647 -0.418356 -0.413976 -0.406911 -0.404194 -0.399390 -0.396809 -0.392834 -0.388199 -0.387259 -0.383263 -0.379011 -0.374427 -0.364515 -0.360456 -0.353401 -0.346192 -0.341380 -0.336682 -0.335616 -0.327812 -0.319940 -0.316328 -0.310646 -0.305577 -0.298813 -0.291303 -0.288386 -0.280916 -0.272952 -0.247726 -0.242718 -0.229081 -0.203095 -0.198700 -0.198192 -0.192730 -0.190500 -0.090525 -0.083884 -0.053480 -0.020476 -0.003459 0.010146 0.018519 0.028298 0.050514 0.057384 0.071023 0.081740 0.087867 0.093566 0.100019 0.105140 0.110717 0.118049 0.121542 0.125487 0.131878 0.139539 0.141114 0.145858 0.150449 0.152528 0.158553 0.164192 0.165004 0.167145 0.168177 0.170800 0.171934 0.177225 0.178410 0.179482 0.188222 0.196486 0.197916 0.205610 0.211025 0.215065 0.216396 0.223148 0.229867 0.231964 0.238259 0.244181 0.246217 0.251941 0.254612 0.259049 0.262241 0.263629 0.265795 0.272274 0.280054 0.282936 0.290287 0.292871 0.300059 0.303372 0.304120 0.305326 0.313719 0.314956 0.322061 0.325891 0.332594 0.340435 0.342119 0.347172 0.351057 0.365296 0.367897 0.375297 0.375710 0.380704 0.394768 0.397161 0.402871 0.408739 0.412020 0.415357 0.425502 0.428873 0.440262 0.443715 0.449360 0.453711 0.456498 0.460217 0.470976 0.481406 0.485490 0.497558 0.506230 0.508430 0.515436 0.538336 0.553991 0.574743 0.577404 0.582701 0.592123 0.603603 0.606613 0.609652 0.638420 0.646424 0.661307 0.663111 0.666544 0.680971 0.714516 0.741438 0.745933 0.749925 0.766155 0.770502 0.779633 0.782669 0.786974 0.803574 0.812329 0.819369 0.839192 0.848814 0.854049 0.864421 0.873153 0.891452 0.898190 0.904719 0.913205 0.931115 0.944472 0.946334 0.961136 0.981253 0.996925 1.014364 1.026014 1.032970 1.035169 1.046893 1.053391 1.056163 1.063859 1.067450 1.072608 1.075266 1.081415 1.093089 1.101780 1.109872 1.120868 1.124131 1.134609 1.146801 1.150254 1.159618 1.162471 1.175050 1.177174 1.208394 1.211707 1.233556 1.239752 1.259492 1.272997 1.291168 1.302566 1.365615 1.385044 1.454431 1.462354 1.668612 1.674414 1.753806 1.763661 1.787482 1.796297 22.265005 22.440661 22.499528 22.509924 22.512105 22.520077 22.524267 22.530782 22.595301 22.599395 22.607610 22.626832 22.633908 22.665743 22.700716 22.719204 22.734533 22.743501 22.806233 22.810162 41.537773 41.551555 41.555332 41.556781 41.560825 41.566276 29.116438 29.116480 29.116981 29.116880 29.117329 29.117397 15.956619 15.956575 15.955008 15.954864 15.955188 15.954907 15.958240 15.958256 15.958471 15.958331 15.952960 15.952937 15.952511 15.953190 15.952958 15.952111 15.952708 15.952480 15.954606 15.954623 2.488337 2.480873 2.581691 2.601193 2.617317 2.615046 1.594236 1.589942 1.647990 1.727376 1.707683 1.605345 1.602220 1.514985 1.650920 1.650673 1.630412 1.634093 1.563836 1.638569 1.675485 1.621996 1.603252 1.523532 1.723529 1.700691 1.410496 1.574937 1.702893 1.452353 1.182667 1.426563 1.185972 1.451425 1.350077 1.277247 1.231451 1.036646 1.372258 1.205949 1.123558 1.312070 1.463358 1.347592 1.379755 1.639651 1.574657 1.350113 1.152300 1.511929 1.451411 1.665406 1.649722 1.628109 1.524840 1.990605 1.935884 1.975527 1.908751 1.856081 1.661993 1.848759 2.051633 1.927622 1.564317 2.326118 1.902044 2.335404 1.918363 1.841651 1.836960 1.580062 1.723581 1.910241 1.902048 1.974083 1.999983 1.931735 1.965122 1.180805 1.330812 1.207928 1.341208 1.504089 1.537584 1.667665 1.394971 1.298240 1.595539 1.198473 1.471641 1.297585 1.376085 1.238794 1.445509 1.644645 1.424234 1.151584 1.546643 1.437715 1.287852 1.139301 1.108669 1.174453 1.168768 1.535842 1.611194 1.822307 1.884776 1.496947 1.495316 1.858099 1.628502 1.627460 1.385769 1.315916 1.821204 1.256374 1.188473 1.637563 1.478804 1.592014 1.529206 1.611753 1.421123 1.930417 1.602079 1.317071 1.838239 1.512790 1.842067 1.758756 1.986532 1.840692 1.851235 1.938118 1.957251 1.743088 1.811211 1.862620 1.579698 1.747887 2.033420 1.984573 1.984015 1.876504 1.600904 1.922209 1.822131 2.090145 2.357000 1.930239 2.052929 2.013338 2.022127 2.079003 1.901993 2.081598 2.095016 1.906625 2.144748 2.563311 1.767002 2.881493 2.085661 2.143609 1.890707 1.751751 1.858785 1.818717 2.136170 2.532342 2.429102 2.457638 2.694240 2.575668 2.966151 2.593605 2.394724 2.097495 2.097409 2.175603 2.410874 2.164216 2.585268 2.511518 2.556020 2.512444 2.594286 2.387049 2.622141 2.642104 2.632418 2.756816 2.492824 2.724033 2.772263 2.786321 2.786966 2.840580 2.896299 2.945718 2.854044 2.724504 2.742056 2.713645 2.704545 2.729046 2.742797 2.743175 2.808232 2.619793 2.685903 2.696729 2.681624 2.698579 2.712876 2.615643 2.697349 2.705594 2.647895 2.606037 2.789998 2.765077 2.790762 2.781839 2.845898 2.943892 3.022642 2.895170 2.932122 2.982486 2.795801 2.907903 2.835319 2.886026 3.007089 3.024716 3.113987 3.065954 2.841932 2.836086 2.807483 2.894798 2.956520 2.975079 5.126963 5.123327 5.426541 5.411196 5.416620 5.422859 57.410871 57.410854 57.393245 57.400505 57.402387 57.405805 57.393013 57.394655 57.411878 57.405721 57.406324 57.389557 57.388861 57.407972 57.395506 57.395139 57.401849 57.396613 57.382401 57.391170 105.843749 105.844606 105.841660 105.842536 105.841266 105.841066 1.219257548181D+03 PT26663.300S 2018-01-11T05:09:04.000+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 45 46 47 48 O O O O O 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 -0.251519 -0.261177 -0.302981 -0.303361 -0.207294 -0.192908 0.281147 0.265568 0.013820 0.009243 -0.487086 -0.526503 0.353652 0.363367 0.245741 0.242258 -0.560382 -0.523908 0.089103 0.086129 -0.821653 -0.817197 -0.499597 -0.500729 -0.535384 -0.535765 0.270860 0.294282 0.291898 0.257103 0.244308 0.241009 0.256737 0.239316 0.233395 0.260815 0.235199 0.223128 0.237206 0.228163 0.221341 0.243538 0.232699 0.232607 0.237254 0.227688 0.227723 0.241146 0.00000 -18.74181 -9.98770 -9.98048 -9.97785 -9.97374 -9.97132 -9.97078 -9.96513 -9.95410 -9.94140 -9.93576 -9.92698 -9.92289 -9.92130 -9.92004 -9.91306 -9.90774 -9.90767 -9.90765 -9.90035 -9.89048 -0.98651 -0.97866 -0.95856 -0.95527 -0.94224 -0.93542 -0.79519 -0.77951 -0.72243 -0.70644 -0.70229 -0.67793 -0.66767 -0.66438 -0.65195 -0.64478 -0.62800 -0.61886 -0.57679 -0.56206 -0.55036 -0.53915 -0.51031 -0.48380 -0.47299 -0.46812 -0.45886 -0.45595 -0.45004 -0.43751 -0.42853 -0.42365 -0.41836 -0.41398 -0.40691 -0.40419 -0.39939 -0.39681 -0.39283 -0.38820 -0.38726 -0.38326 -0.37901 -0.37443 -0.36452 -0.36046 -0.35340 -0.34619 -0.34138 -0.33668 -0.33562 -0.32781 -0.31994 -0.31633 -0.31065 -0.30558 -0.29881 -0.29130 -0.28839 -0.28092 -0.27295 -0.24773 -0.24272 -0.22908 -0.20309 -0.19870 -0.19819 -0.19273 -0.19050 -0.09053 -0.08388 -0.05348 -0.02048 -0.00346 0.01015 0.01852 0.02830 0.05051 0.05738 0.07102 0.08174 0.08787 0.09357 0.10002 0.10514 0.11072 0.11805 0.12154 0.12549 0.13188 0.13954 0.14111 0.14586 0.15045 0.15253 0.15855 0.16419 0.16500 0.16715 0.16818 0.17080 0.17193 0.17722 0.17841 0.17948 0.18822 0.19649 0.19792 0.20561 0.21102 0.21507 0.21640 0.22315 0.22987 0.23196 0.23826 0.24418 0.24622 0.25194 0.25461 0.25905 0.26224 0.26363 0.26580 0.27227 0.28005 0.28294 0.29029 0.29287 0.30006 0.30337 0.30412 0.30533 0.31372 0.31496 0.32206 0.32589 0.33259 0.34044 0.34212 0.34717 0.35106 0.36530 0.36790 0.37530 0.37571 0.38070 0.39477 0.39716 0.40287 0.40874 0.41202 0.41536 0.42550 0.42887 0.44026 0.44371 0.44936 0.45371 0.45650 0.46022 0.47098 0.48141 0.48549 0.49756 0.50623 0.50843 0.51544 0.53834 0.55399 0.57474 0.57740 0.58270 0.59212 0.60360 0.60661 0.60965 0.63842 0.64642 0.66131 0.66311 0.66654 0.68097 0.71452 0.74144 0.74593 0.74993 0.76615 0.77050 0.77963 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13230 0.85943 0.94032 0.90616 1.23740 1.04381 1.15321 0.40231 0.21421 0.38252 1.13230 0.85943 0.93915 0.91183 1.23332 1.23615 0.96461 0.40837 0.43451 0.16591 1.13232 0.85938 0.94204 0.90726 1.02914 1.09148 1.31171 0.21680 0.31868 0.48152 1.13232 0.85937 0.94261 0.90713 1.03612 1.22522 1.17045 0.21642 0.41326 0.37867 1.13254 0.85917 0.97506 0.86848 1.05801 1.34035 0.96592 0.22330 0.45471 0.36399 1.13254 0.85916 0.97581 0.86816 1.29616 0.99983 1.06718 0.41349 0.32192 0.29870 1.17430 0.81377 0.74666 0.46772 0.90066 0.90896 0.80658 -0.12676 -0.21469 0.25529 1.17432 0.81375 0.74799 0.48697 0.90699 0.82521 0.87841 -0.10900 0.10525 -0.10641 1.17441 0.81377 0.76380 0.39733 0.87465 0.83245 0.82934 0.09749 -0.00713 0.20922 1.17440 0.81376 0.76128 0.40513 0.87101 0.82809 0.83843 0.08720 0.13508 0.06847 1.17435 0.81378 0.74876 0.61592 0.92089 0.94000 0.75662 0.10232 0.19802 0.21766 1.17436 0.81380 0.75162 0.59985 0.91915 0.80793 0.88687 0.16920 0.19172 0.20998 1.17434 0.81384 0.74886 0.47125 0.91659 0.89850 0.80016 -0.28841 -0.11537 0.22278 1.17434 0.81384 0.74893 0.47149 0.91840 0.83029 0.86518 -0.18768 0.08168 -0.08124 1.17440 0.81384 0.76612 0.33479 0.91082 0.80034 0.83645 -0.08870 -0.01546 0.21987 1.17440 0.81383 0.76643 0.33218 0.91800 0.81548 0.81243 -0.08712 0.14021 0.06814 1.17429 0.81391 0.74328 0.60279 0.95652 0.90295 0.78128 0.18550 0.12771 0.25450 1.17428 0.81389 0.74009 0.61392 0.93742 0.83311 0.87332 0.16090 0.22893 0.13909 1.17465 0.81379 0.79113 0.36215 0.85752 0.92621 0.66553 0.06743 0.08061 0.17763 1.17465 0.81380 0.79077 0.35835 0.91468 0.73049 0.80497 0.06895 0.14427 0.10943 1.17419 0.81426 0.72592 0.72059 0.93841 0.87969 0.91980 0.23363 0.18277 0.20600 1.17420 0.81425 0.72606 0.72016 0.87120 0.92694 0.93818 0.16192 0.21936 0.24333 1.17438 0.81429 0.75024 0.68925 0.99388 0.81458 0.81749 0.20061 0.13019 0.12864 1.17438 0.81430 0.74902 0.69202 0.98816 0.95782 0.67870 0.20018 0.19474 0.06632 1.17435 0.81429 0.74892 0.68995 0.68810 0.97482 0.96981 0.05752 0.22430 0.19187 1.17435 0.81430 0.74838 0.68902 0.69794 0.95986 0.97619 0.06076 0.19555 0.21914 0.51532 0.21204 0.51064 0.21374 0.50742 0.19847 0.51633 0.22693 0.50501 0.25549 0.50478 0.25094 0.50637 0.23613 0.50540 0.25999 0.50545 0.26030 0.50583 0.23166 0.50894 0.22965 0.51361 0.25035 0.51235 0.26924 0.51226 0.26472 0.51409 0.25485 0.50897 0.23268 0.51139 0.25950 0.51098 0.25631 0.51314 0.24563 0.51132 0.26181 0.51175 0.26650 0.51264 0.24024 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 46 47 48 O O O O O 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 -0.271653 -0.285573 -0.290316 -0.281562 -0.241529 -0.232936 0.267492 0.276524 0.014672 0.017141 -0.488321 -0.524482 0.357472 0.364769 0.247534 0.246022 -0.542732 -0.514943 0.083354 0.089640 -0.795271 -0.795603 -0.513541 -0.515631 -0.533938 -0.535493 0.272646 0.275620 0.294116 0.256746 0.239506 0.244281 0.257501 0.234611 0.234257 0.262511 0.261408 0.236049 0.218409 0.223016 0.231065 0.258356 0.229109 0.232718 0.241233 0.226870 0.221759 0.247121 0.00000 1.73441177e+00 1.84976744e-02 -1.19178170e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4084 0.0470 -3.0292 5.3491 -135.1831 -145.4532 -151.0591 -25.9738 -13.5662 2.9126 8.7154 -1.5547 -7.1607 -25.9738 -13.5662 2.9126 233.5710 -7.0039 -38.2690 -30.3721 60.0887 -29.0839 -12.1523 -34.6742 12.8346 -17.0957 -8678.9535 -3003.0580 -1973.5749 -786.2412 -91.8868 -9.5037 -635.4978 -47.1178 -688.3092 -1919.5479 -1807.5389 -882.6729 -130.6392 -50.8228 -75.2352 0 -1225.0688085 7.132E-9 4.432E-6 6.479691,-1.1559005,-5.3237905,-19.3109151,-10.0861268,2.1654814 C01 [X(C20H22O6)] 1.7344118 0.0184977 -1.1917817 @ -0.000003122 0.000005616 0.000007979 -0.000003055 -0.000007103 -0.000012156 -0.000002811 0.000004362 0.000002218 -0.000001666 0.000004221 0.000000056 -0.000003259 -0.000001982 0.000002398 0.000001678 -0.000006686 0.000000798 0.000003795 0.000001034 -0.000000887 -0.000004030 0.000001037 -0.000000737 -0.000001676 0.000002179 -0.000001101 0.000007501 0.000007334 0.000010986 -0.000001305 -0.000001002 -0.000000009 -0.000000179 0.000000804 -0.000002015 -0.000002288 -0.000002534 0.000002409 -0.000000546 0.000006845 -0.000005637 0.000001496 -0.000010739 -0.000001973 -0.000002854 -0.000005796 -0.000002717 -0.000000569 0.000004171 0.000000941 0.000002052 0.000003480 0.000000794 0.000010916 0.000001840 -0.000005951 -0.000003650 -0.000007965 0.000005381 -0.000001003 -0.000002349 0.000004965 0.000004247 0.000024764 -0.000014215 0.000000593 -0.000000381 -0.000015880 0.000001670 0.000000360 0.000011685 -0.000000165 -0.000004746 -0.000000449 0.000002140 0.000000102 0.000000106 0.000000002 -0.000000277 0.000000685 0.000000485 0.000001595 0.000000595 -0.000000192 -0.000002292 0.000000777 -0.000001408 0.000001425 0.000000561 0.000001371 -0.000001060 -0.000001011 0.000000462 0.000000134 0.000000449 0.000001295 -0.000000209 0.000001116 0.000002441 -0.000008617 0.000001657 -0.000004523 -0.000002423 0.000006700 -0.000000975 0.000001992 -0.000001393 -0.000001702 -0.000003398 0.000003243 -0.000000583 -0.000002203 -0.000000122 0.000000486 -0.000001709 0.000004806 0.000000700 0.000000424 -0.000002617 -0.000000363 0.000000477 -0.000000526 -0.000000687 -0.000000819 -0.000000919 -0.000000234 -0.000000763 0.000000056 -0.000000093 -0.000001695 0.000000848 0.000000217 -0.000001256 0.000000157 -0.000000379 0.000002308 -0.000000711 -0.000000235 0.000000191 -0.000001064 0.000000004 0.000001306 -0.000000273 336.21039999999977 AuxInfo=1/0/N:21,22,25,26,23,24,11,12,17,18,19,20,13,14,7,8,15,16,9,10,5,6,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:48OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s7;s8;s11;s12;s3s9;s4s10;s13s15;s14s16;s5s13;s6s14;s19;s20;s1;s2;s3;s4;s11;s12;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000238791 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H22O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.21039999999977 0 1 AuxInfo=1/0/N:21,22,25,26,23,24,11,12,17,18,19,20,13,14,7,8,15,16,9,10,5,6,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:48OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s7;s8;s11;s12;s3s9;s4s10;s13s15;s14s16;s5s13;s6s14;s19;s20;s1;s2;s3;s4;s11;s12;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6627.inp" -scrdir="/scratch/" chk=000238791-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 000238791 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000036 0.155756 0.024969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.516174e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2326.8381249631 304 712 304 95 95 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 48 48 48 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 0 0 0 336.21039999999977 AuxInfo=1/0/N:21,22,25,26,23,24,11,12,17,18,19,20,13,14,7,8,15,16,9,10,5,6,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:48OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s7;s8;s11;s12;s3s9;s4s10;s13s15;s14s16;s5s13;s6s14;s19;s20;s1;s2;s3;s4;s11;s12;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.616384 0.000000 2.814659 6.210439 0.000000 6.148664 2.776137 8.406339 0.000000 6.457246 6.094036 5.144898 8.733029 0.000000 4.628271 6.446510 6.991226 6.151862 9.577442 0.000000 2.407770 2.864197 3.723076 4.945278 4.872446 5.155347 0.000000 2.826425 2.426332 4.945772 3.720097 6.203841 4.240656 1.495434 0.000000 1.396398 4.062381 2.409794 6.077312 5.083362 5.276803 1.426033 2.536676 0.000000 3.982549 1.400977 6.066565 2.402340 6.719740 5.081728 2.544687 1.425313 3.709955 0.000000 3.702170 2.911433 4.227788 5.342026 3.695888 6.288409 1.416306 2.526323 2.450701 3.119674 0.000000 2.928827 3.710304 5.360886 4.218845 7.225047 2.826993 2.523935 1.413939 3.105453 2.439741 3.663084 0.000000 4.235634 4.121501 3.763112 6.698790 2.407452 7.322065 2.465169 3.830717 2.843562 4.492293 1.412701 4.862915 0.000000 4.104828 4.240668 6.703431 3.765276 8.506167 2.410576 3.833986 2.471016 4.472273 2.840588 4.876466 1.412579 6.163545 0.000000 2.489053 5.001200 1.405360 7.307887 4.218799 6.499715 2.474108 3.849133 1.436096 4.928539 2.825640 4.477146 2.450977 5.869639 0.000000 4.929043 2.475105 7.299348 1.406224 8.088294 4.858796 3.854587 2.475729 4.925401 1.433742 4.485714 2.815812 5.882710 2.448554 6.236575 0.000000 3.753687 5.025212 2.478116 7.568423 2.815710 7.403964 2.845674 4.340518 2.460479 5.237023 2.446958 5.184517 1.420976 6.574937 1.403233 6.629181 0.000000 4.976812 3.753429 7.568772 2.485023 8.884635 3.703038 4.353013 2.857981 5.229553 2.465262 5.206947 2.447208 6.592234 1.422035 6.627587 1.407327 7.196243 0.000000 5.732713 4.910587 4.978473 7.496858 1.269659 8.605259 3.852919 5.079214 4.340713 5.518982 2.553851 6.151172 1.497853 7.376605 3.800461 6.862623 2.501222 7.681621 0.000000 4.836099 5.738602 7.411066 5.041927 9.622062 1.268261 5.021475 3.820845 5.413293 4.338933 6.113252 2.501390 7.308122 1.499303 6.757721 3.838462 7.578054 2.558169 8.548421 0.000000 6.626551 4.697361 6.338374 7.060062 2.428617 8.940411 4.418571 5.314920 5.279303 5.439646 3.002556 6.432302 2.604988 7.474362 5.055307 6.637014 3.890230 7.558500 1.525829 8.713602 0.000000 6.255084 6.657009 8.900577 5.322763 11.002924 2.426080 6.400634 5.078256 6.875168 5.282420 7.436381 3.889082 8.696746 2.607819 8.246563 4.408102 9.046675 3.000785 9.884012 1.527705 9.913163 0.000000 1.481119 6.047348 2.877455 7.390775 7.241899 4.509722 3.645758 4.033875 2.489803 5.294018 4.858653 3.709762 5.200063 4.762661 3.110764 6.095776 4.466570 5.872537 6.665662 5.074728 7.681273 6.493141 0.000000 5.273700 1.481563 6.848349 2.926027 6.949087 7.387146 3.984817 3.574452 4.920002 2.467438 4.120867 4.768249 5.139321 5.132690 5.794429 3.108646 5.891439 4.439495 5.869982 6.601229 5.687815 7.374823 6.739246 0.000000 4.279400 7.300288 1.467211 9.671354 4.960217 8.369775 4.922972 6.262743 3.748336 7.326066 5.114694 6.756822 4.279162 8.123816 2.451398 8.622942 2.859987 8.968494 5.161031 8.833649 6.649794 10.334939 4.236875 7.892461 0.000000 7.287432 4.239239 9.703884 1.464935 10.134963 6.497196 6.265916 4.927540 7.356320 3.743214 6.720446 5.118108 8.099791 4.295120 8.646788 2.454693 8.964907 2.874456 8.885665 5.269325 8.374885 5.119801 8.415354 4.277687 11.014558 0.000000 4.562453 2.502196 5.318832 4.800404 4.054017 6.536513 2.158857 2.708507 3.431376 2.878206 1.091974 3.882674 2.180846 4.883063 3.917469 4.124994 3.442451 4.976870 2.794109 6.193716 2.640131 7.386144 5.763385 3.832417 6.184601 6.149286 0.000000 2.629146 4.602184 4.880628 5.311484 7.198002 2.454338 2.744490 2.181306 2.908470 3.438683 3.915373 1.092792 4.898515 2.150213 4.160081 3.908138 4.988713 3.423932 6.237491 2.656236 6.705786 4.176465 3.014237 5.683050 6.262249 6.180794 4.337164 0.000000 4.673010 5.991971 2.783140 8.601427 2.428942 8.383153 3.938994 5.433664 3.469453 6.299088 3.419724 6.258068 2.153387 7.654810 2.193555 7.702109 1.094284 8.288760 2.645468 8.620799 4.164900 10.102558 5.216113 6.785022 2.565662 10.012181 4.323149 6.003311 0.000000 5.960521 4.643063 8.612737 2.752780 9.934682 4.046723 5.445964 3.951049 6.298814 3.457101 6.272728 3.438865 7.666191 2.184370 7.706148 2.172602 8.288614 1.093096 8.717836 2.786893 8.512271 2.624530 6.766854 5.168998 10.026667 2.543310 5.977931 4.323444 9.380888 0.000000 6.612681 4.684903 6.603031 6.773963 3.157216 8.355568 4.320779 5.036042 5.311039 5.208154 2.977341 6.003851 2.906116 6.967051 5.270628 6.288084 4.239311 7.086866 2.181850 8.130168 1.105938 9.286194 7.606072 5.867050 7.049834 8.003439 2.432602 6.264637 4.648343 7.999960 0.000000 6.568922 3.961258 6.567846 6.331256 3.163637 8.944259 4.312850 5.047217 5.300012 4.908951 2.966201 6.289769 2.901775 7.238183 5.254544 6.073060 4.231424 7.138385 2.183866 8.579657 1.105712 9.706154 7.771535 4.799789 6.995193 7.660443 2.415184 6.725346 4.638012 8.062136 1.780474 0.000000 7.654976 5.693432 7.129287 8.009387 2.525925 9.988781 5.498711 6.414933 6.288014 6.502709 4.083084 7.521177 3.512251 8.551920 5.923126 7.669039 4.652558 8.612224 2.152069 9.776679 1.100511 10.961546 8.669222 6.589348 7.261568 9.295249 3.732460 7.770583 4.707302 9.543176 1.797851 1.799361 0.000000 6.392350 6.642716 9.148097 5.075303 11.415206 3.153112 6.673167 5.292480 7.121438 5.314512 7.767545 4.241378 9.058829 2.912753 8.533457 4.313061 9.389026 2.971390 10.281740 2.184938 10.316067 1.106282 6.715123 7.147091 10.607716 4.747146 7.722012 4.663318 10.461685 2.411279 9.772324 10.005727 11.381541 0.000000 6.879609 6.628903 9.468442 5.065721 11.066910 3.162262 6.652781 5.284165 7.321043 5.313828 7.527542 4.227521 8.832838 2.906097 8.682572 4.312356 9.341112 2.972586 9.904483 2.185951 9.768394 1.106183 7.245687 7.402197 10.881230 4.707653 7.321675 4.643020 10.401295 2.413881 9.070483 9.545343 10.779709 1.785382 0.000000 6.819101 7.678511 9.385972 6.423145 11.721652 2.520709 7.173794 5.944482 7.516467 6.289236 8.240515 4.652841 9.437640 3.514073 8.838571 5.487312 9.695767 4.081625 10.646107 2.152504 10.739571 1.100392 6.833015 8.422972 10.801264 6.184709 8.254367 4.721797 10.721762 3.716524 10.080832 10.604630 11.780710 1.796310 1.797018 0.000000 2.136822 6.687497 2.245315 8.269548 7.118835 5.568445 4.208559 4.866069 2.853800 6.102872 5.257037 4.720926 5.319169 5.834350 2.964273 7.019437 4.329366 6.902909 6.722864 6.172654 7.897196 7.588663 1.100289 7.308027 3.430354 9.360115 6.257575 4.035262 4.886871 7.820604 7.936161 8.045153 8.818029 7.796053 8.344962 7.903681 0.000000 2.052407 6.418975 3.839434 7.413979 8.266580 4.249305 4.343955 4.413505 3.340627 5.548462 5.665119 3.894164 6.150330 4.675558 4.118552 6.139763 5.487400 5.765492 7.636752 4.804735 8.579862 6.092276 1.100058 6.977609 5.168735 8.308928 6.490977 3.282531 6.261154 6.546169 8.482433 8.585242 9.598212 6.196590 6.957874 6.366803 1.817138 0.000000 2.133776 6.302329 3.302839 7.560495 7.207114 3.987705 3.728554 4.075881 2.767102 5.446887 4.853591 3.531620 5.206424 4.587268 3.362746 6.198007 4.567008 5.842247 6.617811 4.731818 7.582188 6.193105 1.106362 7.189480 4.574094 8.536801 5.705750 2.600584 5.311753 6.719358 7.370269 7.787900 8.557133 6.590414 6.894074 6.446972 1.809608 1.803631 0.000000 4.703353 2.128443 6.319966 3.503166 7.149960 7.227251 3.906662 3.579956 4.552756 2.752758 4.313236 4.693796 5.243837 5.126026 5.434454 3.442432 5.739362 4.594204 6.153318 6.526620 6.231508 7.357360 6.144933 1.105967 7.393231 4.787217 4.298746 5.521343 6.628041 5.352537 6.475537 5.423402 7.162379 7.053954 7.546288 8.359392 6.657223 6.302856 6.734759 0.000000 5.912415 2.058222 7.092661 3.799029 6.562506 8.344095 4.450509 4.335944 5.369936 3.336171 4.270335 5.635944 5.071240 6.115885 6.016377 4.091882 5.892684 5.456474 5.561117 7.602007 5.290571 8.415136 7.393461 1.100275 7.975711 5.112136 3.927024 6.492435 6.668275 6.191054 5.633170 4.304200 6.076084 8.224560 8.401381 9.463315 7.851829 7.733119 7.853581 1.806420 0.000000 6.020882 2.137006 7.828827 2.264520 7.939970 7.542225 4.811061 4.114139 5.799861 2.798958 5.010641 5.124431 6.123501 5.191313 6.782725 2.905169 6.924162 4.233698 6.821115 6.612022 6.492362 7.168414 7.445962 1.101796 8.928880 3.435002 4.595854 6.132671 7.844178 4.760886 6.570476 5.573398 7.370544 6.845054 7.110467 8.248066 8.102163 7.571062 7.865942 1.815203 1.812471 0.000000 4.826801 7.684046 2.134781 10.076123 4.596090 8.530758 5.179649 6.564149 4.133719 7.689090 5.198359 7.007431 4.224203 8.400423 2.782586 8.994974 2.856126 9.304073 4.930610 9.061089 6.435001 10.584557 4.700596 8.430618 1.106622 11.416227 6.230698 6.438595 2.350450 10.368875 6.766604 6.946149 6.965993 10.962560 11.074305 11.014011 3.973084 5.712117 4.787780 8.046442 8.490559 9.465972 0.000000 4.747450 7.162108 2.131247 9.675563 4.563175 9.062889 5.104191 6.493630 4.085938 7.394228 5.112181 7.186892 4.159580 8.552591 2.758169 8.747453 2.829144 9.254195 4.867566 9.404316 6.349969 10.886080 4.981555 7.622666 1.106482 11.068380 6.130435 6.838501 2.359721 10.325413 6.909745 6.617546 6.886373 11.100361 11.387715 11.435295 4.243226 5.876579 5.421701 7.134670 7.567784 8.695536 1.808174 0.000000 4.694320 8.136216 2.049209 10.399169 6.033525 8.728559 5.750742 6.992672 4.457965 8.084415 6.098358 7.361627 5.348153 8.678862 3.328294 9.321462 3.932844 9.580376 6.260389 9.274253 7.746939 10.754616 4.381749 8.648712 1.099858 11.704144 7.181387 6.798006 3.658962 10.608225 8.136257 8.070847 8.358210 10.991264 11.386258 11.150669 3.396193 5.181164 4.797363 8.049696 8.782307 9.661593 1.806250 1.806470 0.000000 7.610842 4.721268 10.030054 2.130963 10.307398 6.236337 6.491032 5.116265 7.634880 4.083228 6.899593 5.129367 8.296621 4.189620 8.932895 2.762247 9.213677 2.849567 9.040975 5.003377 8.459754 4.725005 8.651127 5.045007 11.348486 1.107117 6.267689 6.138690 10.265456 2.351071 7.952486 7.839969 9.364037 4.527189 4.106309 5.749424 9.641710 8.575697 8.632077 5.617645 5.851352 4.308814 11.658803 11.471835 12.063180 0.000000 7.249790 4.791259 9.814502 2.135085 10.764439 6.284065 6.590412 5.195111 7.525354 4.139539 7.239156 5.208559 8.619669 4.243986 8.873867 2.793931 9.348978 2.874909 9.533709 5.044178 9.159712 4.736928 8.289764 4.693961 11.175461 1.107460 6.803226 6.227015 10.415170 2.334251 8.817243 8.460545 10.123047 4.152992 4.479741 5.762426 9.251346 8.040858 8.472183 4.971458 5.626673 3.861328 11.644991 11.273444 11.779274 1.811041 0.000000 8.127586 4.642927 10.435593 2.047725 10.538715 7.593165 6.988275 5.749072 8.120137 4.448442 7.302690 6.097432 8.636401 5.362180 9.347632 3.330421 9.570441 3.946565 9.300830 6.368417 8.674746 6.188767 9.326838 4.447153 11.695981 1.099772 6.651267 7.176603 10.583401 3.637213 8.365500 7.870259 9.524580 5.779865 5.733797 7.239677 10.230339 9.245904 9.495198 5.059384 5.119369 3.458156 12.115037 11.662855 12.413425 1.804359 1.804559 0.000000 C20H22O6 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 0 0 0 336.21039999999977 AuxInfo=1/0/N:21,22,25,26,23,24,11,12,17,18,19,20,13,14,7,8,15,16,9,10,5,6,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:48OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s7;s8;s11;s12;s3s9;s4s10;s13s15;s14s16;s5s13;s6s14;s19;s20;s1;s2;s3;s4;s11;s12;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2608362 0.1313411 0.1003781 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= 20100 NPrTT= 102990 LenC2= 16807 LenP2D= 51223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.95D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 291 291 291 291 291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1224.64792625997 -1224.60008191140 0.047844348577 -1224.91364849207 -0.313566580673 -1225.00327877348 -0.089630281408 -1225.06125403101 -0.057975257535 -1225.06793676150 -0.006682730491 -1225.06848084533 -0.000544083829 -1225.06856867853 -0.000087833198 -1225.06859093837 -0.000022259840 -1225.06873907671 -0.000148138338 -1225.06874650907 -0.000007432365 -1225.06874149661 0.000005012464 -1225.06874757357 -0.000006076961 -1225.06874778982 -0.000000216254 -1225.06874779262 -0.000000002791 -1225.06874779275 -0.000000000131 -1225.06874779281 -0.000000000066 -1225.06874779280 0.000000000015 -1225.06874779 18 1.219257987223e+03 -7.515738082756e+03 2.744573222778e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 939524096 MDV= 939333411 LenX= 939333411 LenY= 939240554 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523308 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= 710000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 7.45D+02 1.27D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 3.35D+02 2.58D+00. 144 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 1.13D+00 6.57D-02. 144 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 5.49D-04 1.77D-03. 99 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 4.34D-08 2.03D-05. 13 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 6.72D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 4.17D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 691 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.456 -13.489 289.019 1.115 -0.120 162.103 603.205 -46.761 588.904 -14.847 -6.625 284.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8181.900S 2018-01-11T05:43:21.000+01:00 -18.80791 -18.79948 -18.78700 -18.78460 -18.74825 -18.74179 -9.98769 -9.98046 -9.97784 -9.97373 -9.97130 -9.97076 -9.96513 -9.95410 -9.94140 -9.93577 -9.92698 -9.92288 -9.92129 -9.92003 -9.91305 -9.90772 -9.90767 -9.90765 -9.90035 -9.89048 -0.98651 -0.97865 -0.95856 -0.95526 -0.94224 -0.93541 -0.79518 -0.77950 -0.72242 -0.70644 -0.70228 -0.67792 -0.66767 -0.66438 -0.65195 -0.64478 -0.62800 -0.61885 -0.57678 -0.56205 -0.55035 -0.53915 -0.51030 -0.48379 -0.47299 -0.46811 -0.45886 -0.45595 -0.45004 -0.43751 -0.42853 -0.42365 -0.41835 -0.41397 -0.40691 -0.40419 -0.39939 -0.39681 -0.39283 -0.38820 -0.38725 -0.38326 -0.37901 -0.37442 -0.36451 -0.36045 -0.35340 -0.34619 -0.34137 -0.33668 -0.33561 -0.32781 -0.31994 -0.31632 -0.31064 -0.30557 -0.29881 -0.29130 -0.28838 -0.28091 -0.27294 -0.24772 -0.24271 -0.22908 -0.20309 -0.19870 -0.19819 -0.19272 -0.19049 -0.09052 -0.08387 -0.05347 -0.02047 -0.00345 0.01015 0.01853 0.02831 0.05052 0.05739 0.07102 0.08174 0.08786 0.09358 0.10003 0.10515 0.11072 0.11806 0.12155 0.12549 0.13188 0.13956 0.14112 0.14586 0.15046 0.15254 0.15856 0.16419 0.16502 0.16715 0.16818 0.17081 0.17194 0.17719 0.17842 0.17949 0.18821 0.19649 0.19793 0.20562 0.21105 0.21508 0.21640 0.22318 0.22990 0.23197 0.23828 0.24420 0.24624 0.25193 0.25463 0.25907 0.26226 0.26363 0.26583 0.27229 0.28006 0.28296 0.29031 0.29288 0.30010 0.30338 0.30415 0.30533 0.31371 0.31498 0.32208 0.32589 0.33260 0.34047 0.34212 0.34719 0.35110 0.36532 0.36790 0.37532 0.37575 0.38075 0.39477 0.39720 0.40291 0.40876 0.41204 0.41539 0.42552 0.42889 0.44025 0.44378 0.44941 0.45374 0.45655 0.46024 0.47100 0.48142 0.48550 0.49755 0.50625 0.50843 0.51546 0.53836 0.55404 0.57475 0.57741 0.58271 0.59213 0.60362 0.60663 0.60966 0.63845 0.64644 0.66133 0.66314 0.66656 0.68100 0.71452 0.74145 0.74595 0.74994 0.76618 0.77051 0.77964 0.78266 0.78698 0.80358 0.81235 0.81937 0.83921 0.84882 0.85405 0.86442 0.87316 0.89146 0.89819 0.90474 0.91323 0.93112 0.94447 0.94634 0.96114 0.98127 0.99693 1.01436 1.02601 1.03299 1.03519 1.04690 1.05340 1.05618 1.06386 1.06746 1.07260 1.07526 1.08143 1.09310 1.10178 1.10989 1.12087 1.12415 1.13466 1.14682 1.15025 1.15962 1.16247 1.17507 1.17720 1.20844 1.21171 1.23354 1.23977 1.25955 1.27304 1.29119 1.30259 1.36561 1.38503 1.45449 1.46239 1.66861 1.67443 1.75382 1.76366 1.78750 1.79630 22.26502 22.44067 22.49953 22.50993 22.51211 22.52008 22.52427 22.53078 22.59531 22.59940 22.60762 22.62683 22.63392 22.66575 22.70073 22.71922 22.73454 22.74351 22.80624 22.81017 41.53778 41.55157 41.55533 41.55679 41.56083 41.56628 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 46 47 48 O O O O O 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 -0.271695 -0.285526 -0.290290 -0.281588 -0.241559 -0.232967 0.267283 0.276751 0.014858 0.017037 -0.488044 -0.524464 0.357473 0.364747 0.247404 0.245877 -0.542611 -0.514943 0.083344 0.089677 -0.795232 -0.795572 -0.513634 -0.515630 -0.533985 -0.535450 0.272525 0.275568 0.294112 0.256792 0.239486 0.244268 0.257480 0.234597 0.234252 0.262504 0.261471 0.236048 0.218429 0.223012 0.231058 0.258329 0.229117 0.232715 0.241256 0.226865 0.221756 0.247098 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O C C C C C C C C C C C C C C C C C C C C -0.271695 -0.285526 -0.290290 -0.281588 -0.241559 -0.232967 0.267283 0.276751 0.014858 0.017037 -0.215519 -0.248896 0.357473 0.364747 0.247404 0.245877 -0.248499 -0.258151 0.083344 0.089677 -0.053997 -0.064220 0.202314 0.196769 0.169103 0.160269 0.00000 -1.78312001e+00 -5.17595490e-01 9.91451146e-01 3.42456411e+02 -1.34886464e+01 2.89019132e+02 1.11453418e+00 -1.20393097e-01 1.62103272e+02 -7.5353 -6.4542 -1.8931 0.0005 0.0007 0.0008 20.9251 33.4790 39.4867 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8853 33.4583 39.4838 48.7649 51.9589 59.3359 60.8904 67.9111 82.2741 94.2202 104.8634 119.5921 135.9000 138.0134 141.5134 147.8305 152.0200 163.9141 168.6745 191.9469 209.1860 213.8133 226.4529 247.5779 260.5747 271.6386 288.2439 294.3917 308.9614 316.4758 326.3961 342.9084 388.1484 414.5474 438.5105 454.8617 493.6441 506.5610 524.3463 529.2288 535.1536 544.1762 567.6841 586.4247 626.9535 649.6703 661.2712 667.1958 672.0649 708.0838 726.2120 770.8492 782.4539 853.2299 869.1918 875.8487 888.5013 896.0731 904.8266 931.6228 950.3316 953.3925 956.9929 965.6004 1004.0796 1023.7037 1024.4114 1062.8867 1087.6674 1094.9633 1107.7639 1109.0703 1111.6315 1112.3348 1134.9066 1149.3829 1153.1818 1157.7469 1165.2835 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