Gaussian 09 GINC-KIMIK2021 CBGUSER 000220460 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.18799999999987 0 1 AuxInfo=1/0/N:9,10,11,7,8,18,19,13,15,12,17,4,14,6,16,5,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:8.3,9.3,10.3,13.3,14.3,15.3/rA:48ONCCCC3CCCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s5;s6;s6;s12;s13;s1s14s15;s2s14;s2;s2;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s17;s17;s1;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12811.inp" -scrdir="/scratch/" chk=000220460.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 000220460 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 18 18 18 19 19 19 16 42 17 18 19 4 6 7 8 5 20 21 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 14 37 15 38 16 17 16 39 40 41 43 44 45 46 47 48 1.3823 0.986 1.5032 1.4936 1.4946 1.5538 1.5302 1.5524 1.5369 1.5545 1.1084 1.1092 1.5502 1.5419 1.5355 1.4045 1.4044 1.0935 1.0955 1.0937 1.0956 1.0954 1.0991 1.0936 1.0934 1.0943 1.0931 1.0943 1.0975 1.094 1.0952 1.0957 1.3983 1.0947 1.3965 1.0909 1.4097 1.5066 1.3988 1.0844 1.1152 1.1155 1.1032 1.0995 1.1007 1.0996 1.1015 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 A86 A87 A88 16 17 17 18 4 4 4 6 6 7 3 3 3 5 5 20 4 4 4 9 9 10 3 3 12 3 3 3 22 22 23 3 3 3 25 25 26 5 5 5 28 28 29 5 5 5 31 31 32 5 5 5 34 34 35 6 6 14 6 6 15 12 12 16 13 13 16 1 1 14 2 2 2 14 14 40 2 2 2 43 43 44 2 2 2 46 46 47 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 42 18 19 19 6 7 8 7 8 8 5 20 21 20 21 21 9 10 11 10 11 11 12 13 13 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 15 38 38 16 17 17 16 39 39 14 15 15 14 40 41 40 41 41 43 44 45 44 45 45 46 47 48 47 48 48 111.5624 110.8232 109.8107 110.1748 111.7702 107.6245 110.7482 106.3159 112.5578 107.5077 120.4733 107.5795 107.5479 107.4146 107.7812 105.0434 106.9532 111.3309 112.7249 107.9181 108.462 109.2771 122.0174 119.308 118.6377 112.0352 110.7613 111.5137 107.2172 107.6472 107.4386 111.9279 110.9514 111.4652 107.2043 107.9728 107.0851 111.5708 111.6308 111.1216 107.8595 107.1249 107.3057 111.7718 111.2567 111.2515 107.5687 107.6358 107.1329 111.4653 111.616 111.6875 107.555 107.3041 106.9579 121.7107 120.7593 117.5256 121.2982 119.7758 118.9251 117.8256 121.7492 120.4139 118.564 120.4708 120.9651 116.0874 121.9504 121.9622 110.7673 108.0528 112.9875 108.3772 110.0364 106.4067 108.8435 114.894 108.9673 108.0033 107.3016 108.5728 115.029 109.036 108.8487 108.4564 108.1967 106.9807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 42 42 18 18 18 19 19 19 17 17 17 19 19 19 17 17 17 18 18 18 6 6 6 7 7 7 8 8 8 4 4 7 7 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 20 20 20 21 21 21 4 4 4 10 10 10 11 11 11 4 4 4 9 9 9 11 11 11 4 4 4 9 9 9 10 10 10 3 3 13 13 3 3 12 12 6 6 37 37 6 6 38 38 12 12 17 17 12 12 12 16 16 16 13 13 39 39 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 14 15 14 40 41 14 40 41 43 44 45 43 44 45 46 47 48 46 47 48 5 20 21 5 20 21 5 20 21 12 13 12 13 12 13 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 10 11 9 10 11 9 10 11 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 14 37 14 37 15 38 15 38 16 17 16 17 16 39 16 39 1 15 1 15 2 40 41 2 40 41 1 14 1 14 -179.3911 0.697 -67.9834 173.4463 55.9964 170.0649 51.4946 -65.9553 59.3548 -61.87 176.0714 -178.9068 59.8684 -62.1902 60.2302 -61.8232 -178.1977 -62.1073 175.8393 59.4648 68.6103 -167.9754 -55.2858 -175.0122 -51.598 61.0917 -57.7611 65.6532 178.3428 -134.1306 48.1114 108.7004 -69.0576 -8.7526 173.4893 -57.5579 -177.223 63.1779 62.3414 -57.3237 -176.9229 -176.8971 63.4378 -56.1613 -176.583 -56.8763 62.3719 57.4848 177.1914 -63.5603 -59.2601 60.4465 179.6948 -165.5056 76.8276 -46.3884 71.0014 -46.6654 -169.8814 -41.7203 -159.3871 77.3969 62.6623 -58.1039 -177.8554 -177.4548 61.7791 -57.9725 -59.1773 -179.9434 60.305 51.1743 171.4482 -69.1817 -65.9072 54.3667 173.7368 176.3389 -63.3872 55.983 -174.852 -54.5586 65.1256 -56.6156 63.6778 -176.638 60.7961 -178.9105 -59.2263 -178.2236 0.9994 -0.4511 178.7719 178.3121 -2.033 0.4779 -179.8672 0.1866 -178.5871 -179.0605 2.1659 -0.2412 179.8539 -179.899 0.1962 -179.8507 0.0613 -1.0599 178.8521 -43.7132 74.6603 -169.3658 137.5444 -104.0821 11.8918 179.8726 -0.0342 -0.223 179.8702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 288 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= 14878 NPrTT= 73639 LenC2= 13492 LenP2D= 42733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.92D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00184 0.00234 0.00254 0.00294 0.00361 0.00444 0.00455 0.00482 0.00623 0.00856 0.00934 0.01483 0.01546 0.01598 0.01868 0.02021 0.02044 0.02093 0.02116 0.02168 0.02201 0.02314 0.03108 0.04251 0.04416 0.04730 0.04889 0.05148 0.05264 0.05306 0.05360 0.05408 0.05424 0.05447 0.05491 0.05521 0.05539 0.05604 0.05783 0.06126 0.06270 0.06481 0.06815 0.06913 0.07189 0.07299 0.09943 0.10224 0.13080 0.13486 0.13881 0.14679 0.15007 0.15338 0.15721 0.15823 0.15969 0.15987 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16017 0.16041 0.16054 0.16091 0.16118 0.16152 0.16242 0.16408 0.17707 0.18213 0.19398 0.22328 0.22816 0.23450 0.24222 0.24619 0.25045 0.25315 0.27548 0.27655 0.27741 0.27901 0.28399 0.28756 0.28956 0.29280 0.30558 0.31725 0.31972 0.32071 0.32277 0.32511 0.32708 0.33082 0.33267 0.33404 0.33468 0.33519 0.33612 0.33661 0.33735 0.33847 0.34086 0.34182 0.34227 0.34251 0.34265 0.34328 0.34342 0.34370 0.34392 0.34407 0.34421 0.34448 0.34469 0.34711 0.34814 0.35452 0.38614 0.41270 0.41773 0.44223 0.44885 0.45609 0.46920 0.47597 0.50239 RFO step: Lambda=-6.38973406D-09. 1 2 0.00033289 0.00000004 0.00000003 0.00000000 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 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 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.67405 1.86921 2.80315 2.79241 2.78845 2.97549 2.93016 2.95941 2.92905 2.97026 2.10011 2.09607 2.94431 2.93865 2.93072 2.67783 2.68437 2.08885 2.08897 2.09141 2.09014 2.08829 2.08508 2.09128 2.09253 2.09128 2.09229 2.09207 2.08273 2.09265 2.08809 2.08557 2.67243 2.06786 2.66319 2.07115 2.67569 2.88273 2.67205 2.07623 2.09548 2.11016 2.08513 2.11620 2.08798 2.11701 2.08781 2.08845 1.92541 1.96147 1.96198 1.95456 1.95849 1.85181 1.95548 1.87051 1.95577 1.86392 2.15171 1.86151 1.86299 1.86087 1.86525 1.84008 1.85171 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0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00029 -0.00024 0.00008 0.00010 0.00011 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00010 0.00009 0.00008 0.00013 0.00012 0.00014 0.00003 0.00002 0.00004 -0.00017 -0.00020 -0.00021 -0.00013 -0.00017 -0.00018 -0.00011 -0.00015 -0.00015 0.00024 0.00015 0.00019 0.00009 0.00025 0.00016 -0.00012 -0.00012 -0.00014 -0.00007 -0.00006 -0.00008 -0.00018 -0.00017 -0.00019 0.00013 0.00012 0.00013 0.00012 0.00011 0.00012 0.00018 0.00017 0.00018 -0.00012 -0.00010 -0.00013 -0.00009 -0.00007 -0.00010 -0.00010 -0.00007 -0.00011 0.00007 0.00006 0.00007 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00033 0.00032 0.00036 0.00033 0.00033 0.00036 0.00038 0.00037 0.00041 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00008 0.00010 -0.00001 0.00004 -0.00010 -0.00004 -0.00002 -0.00001 -0.00003 -0.00003 0.00005 0.00007 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00010 0.00009 0.00005 0.00011 0.00010 0.00006 -0.00004 0.00002 -0.00006 0.00000 2.67407 1.86921 2.80310 2.79235 2.78840 2.97550 2.93016 2.95944 2.92904 2.97028 2.10011 2.09605 2.94433 2.93866 2.93073 2.67781 2.68439 2.08885 2.08898 2.09141 2.09013 2.08829 2.08507 2.09128 2.09253 2.09128 2.09229 2.09207 2.08273 2.09266 2.08809 2.08556 2.67245 2.06787 2.66319 2.07115 2.67569 2.88275 2.67207 2.07623 2.09549 2.11015 2.08514 2.11619 2.08799 2.11701 2.08782 2.08847 1.92542 1.96148 1.96203 1.95460 1.95852 1.85184 1.95552 1.87050 1.95569 1.86391 2.15175 1.86149 1.86297 1.86084 1.86527 1.84009 1.85173 1.95513 1.97711 1.87431 1.89013 1.91066 2.13977 2.09823 2.04431 1.94645 1.92850 1.92958 1.88196 1.88416 1.89134 1.93223 1.91850 1.96712 1.88003 1.87861 1.88449 1.93702 1.93944 1.93446 1.88389 1.88419 1.88264 1.93617 1.92005 1.96287 1.88024 1.88448 1.87711 1.91728 1.94470 1.95462 1.88772 1.88331 1.87372 2.14640 2.11799 2.01877 2.11790 2.09950 2.06578 2.06145 2.11941 2.10187 2.09281 2.09389 2.09648 2.04792 2.13186 2.10340 1.97176 1.87719 1.95997 1.89757 1.90347 1.84870 1.91520 1.97023 1.91477 1.88430 1.88921 1.88815 1.98182 1.91660 1.91196 1.88488 1.88012 1.88579 -3.10222 0.04366 -1.26313 2.92591 0.89870 2.79578 0.70163 -1.32558 0.97022 -1.13234 3.04370 -3.08475 1.09589 -1.01126 1.11416 -0.99793 -3.06638 -1.11377 3.05732 0.98888 1.26623 -2.85957 -0.89900 -2.97958 -0.82219 1.13838 -0.95170 1.20568 -3.11693 -2.26459 0.92332 1.99245 -1.10283 -0.04675 3.14116 -0.98596 -3.07894 1.11051 1.10970 -0.98328 -3.07701 -3.07477 1.11544 -0.97829 -2.94820 -0.87324 1.22979 1.11553 -3.09270 -0.98967 -0.92763 1.14733 -3.03283 -2.86577 1.37732 -0.79449 1.25974 -0.78036 -2.95216 -0.70157 -2.74166 1.36972 1.12848 -0.96799 -3.06117 -3.06111 1.12561 -0.96757 -0.99934 -3.09581 1.09419 0.94298 3.02165 -1.16961 -1.08349 0.99518 3.08710 -3.13190 -1.05323 1.03869 -3.04382 -0.95220 1.14688 -0.99485 1.09677 -3.08733 1.04361 3.13522 -1.04888 -3.10477 0.02915 -0.00815 3.12577 3.11029 -0.02868 0.01254 -3.12642 -0.00410 -3.11367 -3.13842 0.03519 -0.00468 3.13733 3.13433 -0.00685 -3.12500 0.01238 -0.01509 3.12229 -0.46442 1.61799 -2.65701 2.70992 -1.49085 0.51734 3.12896 -0.00821 -0.01305 3.13297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001757 0.000333 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.396389e-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 R45 R46 R47 R48 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 18 18 18 19 19 19 16 42 17 18 19 4 6 7 8 5 20 21 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 14 37 15 38 16 17 16 39 40 41 43 44 45 46 47 48 1.415 0.9891 1.4834 1.4777 1.4756 1.5746 1.5506 1.5661 1.55 1.5718 1.1113 1.1092 1.5581 1.5551 1.5509 1.417 1.4205 1.1054 1.1054 1.1067 1.1061 1.1051 1.1034 1.1067 1.1073 1.1067 1.1072 1.1071 1.1021 1.1074 1.105 1.1036 1.4142 1.0943 1.4093 1.096 1.4159 1.5255 1.414 1.0987 1.1089 1.1166 1.1034 1.1198 1.1049 1.1203 1.1048 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 A86 A87 A88 16 17 17 18 4 4 4 6 6 7 3 3 3 5 5 20 4 4 4 9 9 10 3 3 12 3 3 3 22 22 23 3 3 3 25 25 26 5 5 5 28 28 29 5 5 5 31 31 32 5 5 5 34 34 35 6 6 14 6 6 15 12 12 16 13 13 16 1 1 14 2 2 2 14 14 40 2 2 2 43 43 44 2 2 2 46 46 47 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 42 18 19 19 6 7 8 7 8 8 5 20 21 20 21 21 9 10 11 10 11 11 12 13 13 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 15 38 38 16 17 17 16 39 39 14 15 15 14 40 41 40 41 41 43 44 45 44 45 45 46 47 48 47 48 48 110.3176 112.3837 112.4131 111.988 112.2131 106.1008 112.0407 107.1722 112.0575 106.7945 123.2838 106.6569 106.7417 106.6203 106.871 105.4289 106.0953 112.0234 113.2769 107.3907 108.2985 109.4715 122.6018 120.2181 117.1296 111.5247 110.4949 110.5564 107.828 107.9544 108.3654 110.7091 109.9233 112.7086 107.717 107.6364 107.9719 110.9836 111.1222 110.8376 107.9384 107.9549 107.8666 110.9357 110.0097 112.462 107.73 107.9745 107.5507 109.8529 111.424 111.9902 108.1576 107.9062 107.3564 122.9795 121.3517 115.6675 121.3469 120.2933 118.3596 118.113 121.4339 120.4275 119.91 119.9705 120.1195 117.337 122.1476 120.5149 112.9734 107.5549 112.2957 108.7239 109.0611 105.924 109.7318 112.8843 109.7075 107.9634 108.2461 108.1838 113.5485 109.8127 109.5464 107.9962 107.7235 108.0496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 42 42 18 18 18 19 19 19 17 17 17 19 19 19 17 17 17 18 18 18 6 6 6 7 7 7 8 8 8 4 4 7 7 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 20 20 20 21 21 21 4 4 4 10 10 10 11 11 11 4 4 4 9 9 9 11 11 11 4 4 4 9 9 9 10 10 10 3 3 13 13 3 3 12 12 6 6 37 37 6 6 38 38 12 12 17 17 12 12 12 16 16 16 13 13 39 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 14 15 14 40 41 14 40 41 43 44 45 43 44 45 46 47 48 46 47 48 5 20 21 5 20 21 5 20 21 12 13 12 13 12 13 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 10 11 9 10 11 9 10 11 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 14 37 14 37 15 38 15 38 16 17 16 17 16 39 16 39 1 15 1 15 2 40 41 2 40 41 1 14 1 -177.7275 2.5152 -72.3765 167.6365 51.4858 160.1881 40.2011 -75.9495 55.5902 -64.8764 174.3935 -176.7488 62.7847 -57.9454 63.8294 -57.184 -175.6987 -63.816 175.1706 56.6559 72.5593 -163.8296 -51.4968 -170.7095 -47.0984 65.2344 -54.5221 69.089 -178.5782 -129.7654 52.8936 114.1481 -63.1929 -2.6929 179.9661 -56.4844 -176.4035 63.6354 63.5847 -56.3344 -176.2955 -176.1611 63.9197 -56.0413 -168.9265 -50.0402 70.4543 63.9085 -177.2052 -56.7108 -53.1594 65.7269 -173.7787 -164.1896 78.9203 -45.5132 72.1829 -44.7073 -169.1408 -40.1913 -157.0815 78.485 64.6535 -55.4652 -175.3961 -175.3894 64.4918 -55.439 -57.2589 -177.3776 62.6916 54.01 173.1093 -67.0344 -62.0985 57.0008 176.8571 -179.4663 -60.367 59.4893 -174.3966 -54.5558 65.7129 -57.0009 62.8399 -176.8915 59.7953 179.6361 -60.0952 -177.8903 1.6695 -0.4719 179.0878 178.207 -1.6455 0.7239 -179.1287 -0.2336 -178.3996 -179.8165 2.0175 -0.271 179.7518 179.5843 -0.3929 -179.0506 0.7109 -0.8653 178.8962 -26.6151 92.6991 -152.2381 155.2609 -85.4249 29.6379 179.2787 -0.4711 -0.7442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:9,10,11,7,8,18,19,13,15,12,17,4,14,6,16,5,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:8.3,9.3,10.3,13.3,14.3,15.3/rA:48ONCCCC3CCCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s5;s6;s6;s12;s13;s1s14s15;s2s14;s2;s2;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s17;s17;s1;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.051589 0.000000 5.706040 5.291917 0.000000 6.458727 6.617917 1.553792 0.000000 6.715249 6.957474 2.698238 1.554479 0.000000 4.176255 4.301182 1.530213 2.553327 3.300269 0.000000 6.292969 5.876094 1.552371 2.506942 3.980123 2.467002 0.000000 6.464066 5.053471 1.536932 2.543312 3.184137 2.551099 2.491491 0.000000 7.575612 8.366087 3.955545 2.494956 1.550190 4.504549 4.968255 4.639284 0.000000 7.790899 7.322292 3.377712 2.556864 1.541891 4.248609 4.639665 3.142257 2.500252 0.000000 5.606103 6.139463 3.130616 2.572614 1.535506 3.006757 4.591755 3.608226 2.503687 2.509674 0.000000 3.642984 2.945541 2.567692 3.744621 4.187631 1.404496 3.482063 2.880373 5.532061 4.859287 3.546052 0.000000 3.685937 5.070196 2.533350 3.004721 3.736271 1.404412 3.075344 3.853446 4.543091 5.015491 3.345419 2.415717 0.000000 2.368949 2.476992 3.858837 4.898239 5.212655 2.447934 4.640107 4.275330 6.420075 6.005684 4.272127 1.398288 2.812916 0.000000 2.431841 4.840080 3.830887 4.344631 4.847090 2.441371 4.333910 4.990079 5.571725 6.131153 4.099769 2.803307 1.396498 2.455920 0.000000 1.382323 3.681751 4.324588 5.111667 5.465692 2.795044 4.959621 5.136323 6.410692 6.540950 4.489779 2.404726 2.403082 1.409709 1.398785 0.000000 2.781000 1.503160 5.104774 6.211459 6.383154 3.835451 5.891089 5.176559 7.660091 6.960976 5.334730 2.538169 4.319281 1.506643 3.829457 2.531342 0.000000 4.188678 1.493557 5.577682 7.014575 7.637835 4.600886 5.773607 5.529925 8.999708 8.131554 6.974851 3.479571 5.199780 3.009181 4.920675 3.891604 2.467057 0.000000 5.019386 1.494602 6.644379 7.930392 8.118891 5.712486 7.290001 6.216561 9.546608 8.328457 7.215292 4.321796 6.495865 3.786260 6.182562 4.922115 2.452784 2.450367 0.000000 7.503251 7.404718 2.164055 1.108398 2.162469 3.479303 2.631761 2.801730 2.786308 2.661709 3.495841 4.634514 3.977655 5.870496 5.354283 6.141965 7.146676 7.737754 8.702053 0.000000 6.237499 7.016968 2.164228 1.109211 2.167917 2.730736 2.712187 3.484398 2.544892 3.469982 2.941231 4.084482 2.628489 5.040436 3.928239 4.946539 6.469454 7.284878 8.396165 1.759858 0.000000 6.174376 6.412429 2.208902 2.744038 4.259998 2.743396 1.093475 3.467459 4.981201 5.186009 4.840699 3.935858 2.814498 4.891470 4.024417 4.898094 6.259088 6.196162 7.879378 2.931660 2.487043 0.000000 6.088040 5.265263 2.194476 3.476552 4.851646 2.683546 1.095528 2.762186 5.958974 5.425494 5.257152 3.327173 3.391666 4.387377 4.433456 4.829187 5.490449 4.971865 6.664842 3.669124 3.706067 1.762110 0.000000 7.377680 6.711659 2.202534 2.782751 4.240493 3.443309 1.093656 2.712711 5.128716 4.645487 5.138228 4.412227 4.094074 5.648584 5.395864 6.035701 6.839495 6.622747 8.067796 2.446523 3.122779 1.765459 1.764761 0.000000 6.336645 4.353098 2.195487 3.510720 4.221843 2.811127 2.740345 1.095606 5.694587 4.179637 4.439099 2.734942 4.175283 4.055184 5.150359 5.080309 4.758124 4.723343 5.482670 3.781777 4.332967 3.771176 2.557537 3.036336 0.000000 7.526958 6.038620 2.183136 2.771114 3.446596 3.501378 2.735562 1.095406 4.748022 3.090165 4.236076 3.966120 4.695198 5.363357 5.928142 6.183238 6.252623 6.453500 7.147994 2.581101 3.773006 3.737200 3.126129 2.498740 1.763581 0.000000 6.436965 4.994359 2.192346 2.824363 2.888079 2.852604 3.472158 1.099066 4.420445 2.601338 3.061418 2.928408 4.145696 4.229854 5.158165 5.170279 4.989938 5.750023 6.016426 3.229147 3.828073 4.350195 3.777577 3.740518 1.775223 1.765011 0.000000 7.138377 8.442657 4.158120 2.764584 2.201287 4.449475 5.039945 5.132342 1.093621 3.472251 2.753920 5.564702 4.148836 6.292540 5.057012 6.046080 7.614848 8.980240 9.681776 3.226647 2.362231 4.829400 6.020123 5.339507 6.121797 5.368796 5.016609 0.000000 8.450791 9.074270 4.268442 2.727306 2.201858 5.094719 5.037271 4.896025 1.093383 2.769205 3.473642 6.212169 5.179863 7.211556 6.324902 7.233469 8.483789 9.626602 10.287486 2.571955 2.789227 5.038105 6.093092 4.975605 5.975382 4.768699 4.824221 1.767746 0.000000 8.047587 8.860247 4.838301 3.469321 2.196204 5.280413 5.972755 5.343607 1.094348 2.730773 2.756646 6.150911 5.342753 6.955068 6.235789 6.968708 8.085549 9.627716 9.938737 3.763940 3.599272 6.038247 6.927404 6.136266 6.395387 5.460771 4.929529 1.760231 1.762088 0.000000 8.623368 8.036233 3.668558 2.756480 2.196065 4.820539 4.647671 3.386553 2.803709 1.093132 3.477293 5.554630 5.583909 6.793349 6.814167 7.322588 7.795031 8.736074 9.077467 2.397670 3.662789 5.203622 5.493941 4.400515 4.430038 2.976250 3.113524 3.817855 2.628204 3.146800 0.000000 8.291252 7.932931 4.393286 3.511096 2.190519 5.090967 5.707738 4.134485 2.701455 1.094302 2.792366 5.593727 5.770521 6.618484 6.767581 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3.426325 5.456623 6.383763 7.586160 3.676913 2.142110 2.387897 3.491987 3.911753 4.720696 4.943200 4.723323 3.796084 4.743801 5.312388 5.675731 6.083156 5.528302 4.942383 3.270552 4.185940 4.359405 0.000000 2.729573 5.907897 4.753403 5.123903 5.754623 3.458534 5.084736 6.021937 6.191256 7.181497 5.170592 3.899152 2.177216 3.451782 1.098695 2.183037 4.735099 6.144768 7.171737 6.053520 4.466944 4.580817 5.187928 6.139696 6.220633 6.910186 6.207111 5.457989 6.825546 6.938593 7.784399 7.795086 7.297128 5.979581 4.214017 5.238114 4.992219 2.478807 0.000000 3.159645 2.102911 5.602872 6.504914 6.478337 4.357724 6.668817 5.599396 7.671730 7.116352 5.260920 3.088234 4.819950 2.154695 4.294675 3.023456 1.108882 3.387285 2.538108 7.497623 6.745659 7.065225 6.436860 7.579052 5.468114 6.664057 5.054262 7.562743 8.566760 8.024565 8.068260 7.478846 6.586237 5.721730 5.037711 4.425031 3.162969 5.894152 5.123420 0.000000 2.436440 2.168893 5.999195 7.114147 7.438029 4.623417 6.704394 6.170111 8.605896 8.220045 6.399397 3.424677 4.847633 2.164849 4.069354 2.676233 1.116648 2.697355 2.888416 8.067419 7.211439 6.988139 6.248098 7.696692 5.813541 7.267898 5.912345 8.376476 9.410790 9.126299 9.065009 8.744881 7.705798 7.042997 6.013565 5.635472 3.701753 5.916844 4.771026 1.776504 0.000000 0.989145 5.208175 6.250106 6.895395 7.310773 4.723248 6.754437 7.166070 7.957259 8.583304 6.348148 4.412817 3.925357 3.252083 2.525746 1.988160 3.823995 5.532502 6.181367 7.909859 6.467891 6.495946 6.592126 7.856419 7.152355 8.204175 7.128804 7.316016 8.744536 8.546204 9.355913 9.093442 8.492066 7.004709 5.469820 6.122462 5.344776 4.624784 2.354656 4.112942 3.385539 0.000000 4.367418 2.121790 4.706544 6.201664 6.967767 3.850550 4.946560 4.573086 8.324775 7.508780 6.483024 2.843637 4.561922 2.744048 4.513382 3.707565 2.680032 1.103402 3.400197 6.862572 6.506417 5.485867 4.158782 5.765927 3.796842 5.538539 4.717812 8.306155 8.852569 9.051269 8.085533 8.305133 6.841840 7.379253 6.368410 5.642228 2.708849 5.501887 5.429115 3.727715 2.952953 5.157017 0.000000 4.610574 2.173608 6.412521 7.852176 8.464639 5.415597 6.735695 6.211861 9.820012 8.984369 7.764377 4.229483 5.982733 3.635633 5.597367 4.480539 2.807974 1.119843 2.779333 8.578446 8.131864 7.227685 5.944679 7.563640 5.444278 7.186233 6.177260 9.762121 10.441097 10.461165 9.652966 9.677222 8.268470 8.543142 7.604714 6.863122 4.059356 6.985385 6.395464 3.728055 2.580978 5.443300 1.798252 0.000000 5.743657 2.122624 5.811619 7.298966 7.890020 5.201183 6.161148 5.216674 9.363305 8.127437 7.378257 4.045117 6.137553 4.039384 6.153524 5.216842 3.411167 1.104913 2.686381 7.878584 7.800114 6.888287 5.372455 6.795539 4.322936 6.058479 5.174455 9.503190 9.894929 9.986523 8.712210 8.846903 7.278762 8.153165 7.467945 6.391298 3.454725 7.093031 7.112813 4.211297 3.744058 6.626549 1.789348 1.801982 0.000000 5.202888 2.180193 7.434944 8.645767 8.788246 6.413547 8.230046 7.011081 10.156787 9.130675 7.762729 5.004844 7.094531 4.288018 6.631139 5.293708 2.808337 2.796956 1.120273 9.480788 9.045953 8.810187 7.676507 9.028472 6.472174 7.987858 6.546686 10.183461 10.949920 10.544604 9.985966 9.557376 8.352467 8.244077 7.726922 6.767429 4.624117 8.186023 7.464130 2.902894 2.798378 6.151994 3.810982 2.662917 3.136415 0.000000 5.344719 2.122055 6.675138 7.694486 7.575072 5.795382 7.738455 6.125051 8.944896 7.774929 6.482162 4.410983 6.634222 3.977482 6.375066 5.152482 2.692817 3.401780 1.104820 8.536215 8.203418 8.388490 7.391865 8.466123 5.801752 7.053466 5.436245 9.079806 9.779436 9.205492 8.693285 8.073753 6.988602 6.820784 6.605928 5.454586 3.879578 7.702234 7.298519 2.301168 3.270587 6.322156 4.226746 3.802703 3.675014 1.800118 0.000000 6.191052 2.118948 6.848116 8.093112 8.224618 6.163024 7.653320 6.085096 9.704581 8.293122 7.393634 4.795031 7.149532 4.592173 7.038495 5.877520 3.409691 2.673316 1.105161 8.789125 8.686999 8.416592 7.109465 8.282022 5.476175 6.928925 5.587992 9.916992 10.404078 10.085564 9.066745 8.745684 7.382931 7.884374 7.597764 6.313333 4.060355 8.195089 8.016465 3.569106 3.877983 7.173910 3.670833 3.099449 2.434736 1.797275 1.788475 0.000000 0.5228741 0.2113919 0.1916125 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= 243 243 243 244 244 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 73639 LenC2= 13451 LenP2D= 42423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.12D-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= 243 243 244 244 244 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -793.572845171683 -793.716396138912 -0.143550967229 -794.027040950289 -0.310644811377 -794.033195996880 -0.006155046591 -794.057938024550 -0.024742027670 -794.058828988925 -0.000890964375 -794.058866786518 -0.000037797593 -794.058882050366 -0.000015263848 -794.058838147354 0.000043903012 -794.058838010531 0.000000136824 -794.058838741982 -0.000000731452 -794.058839123609 -0.000000381627 -794.058839147784 -0.000000024175 -794.058839148283 -0.000000000499 -794.058839148447 -0.000000000163 -794.058839148475 -0.000000000028 -794.058839148487 -0.000000000012 -794.058839148 17 7.905287135971e+02 -4.939734274200e+03 1.808295207101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604260. IVT= 206134 IEndB= 206134 NGot= 939524096 MDV= 462638837 LenX= 462638837 LenY= 462576892 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. 6.21257407e-02 -5.62137575e-01 -2.26874714e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018043216 -0.015689902 0.005719882 0.014293242 -0.007190829 0.004178380 -0.001307321 0.003415211 -0.004136444 -0.003679183 -0.002590192 -0.003795985 -0.005631820 -0.002014493 0.001319243 -0.003914697 0.006419557 -0.000879262 0.000376758 0.001558691 -0.001100615 0.002855735 0.001168775 0.003568328 0.002242912 0.001946700 0.001164389 0.003517412 0.002345950 0.002530299 0.003305282 -0.000694742 0.000945756 -0.000854212 0.007363079 0.000601708 -0.004546123 -0.004364829 -0.004773575 0.001714099 -0.005513760 0.000014408 -0.002812776 0.002573770 -0.001514988 -0.000395330 0.006197886 0.001684320 0.002064480 0.006637085 0.003566403 -0.014462780 0.007649226 0.001618466 -0.014686607 0.008760216 -0.003359801 -0.001054955 0.001214815 -0.000767587 -0.000761252 0.000356050 0.000508445 -0.001587182 -0.007561567 -0.002216218 0.006405054 0.002020078 -0.001323800 -0.007003065 0.005525494 -0.001614014 0.004971160 0.002161320 -0.003255382 -0.005813785 0.002489603 -0.002381145 0.005343111 0.001263498 -0.000266240 0.002718618 -0.007425454 -0.003624588 -0.006208808 0.003614337 -0.005640196 -0.001782263 0.000359724 0.007973624 -0.006323860 0.003396913 -0.005490762 -0.003102428 -0.002486748 0.007494853 -0.002011761 0.001965461 0.002752869 -0.005030799 -0.000004308 0.007739607 0.001476447 -0.005191663 -0.001734754 0.003782242 0.002262334 0.000452907 0.001308743 -0.001517356 0.000447490 -0.001575498 -0.001851350 -0.001529971 -0.000273929 -0.009023028 -0.001837542 0.002581520 0.002028513 -0.003333816 -0.000130723 0.002194010 -0.001282653 -0.000152884 -0.001782042 -0.000656619 -0.000128044 -0.000657001 -0.000193789 0.008629079 -0.006763186 0.002229103 0.001520317 0.002622490 -0.000507068 0.007509493 -0.008016209 -0.000418356 -0.000710898 -0.000775017 0.002706519 0.001284063 0.001602885 -0.001581828 0.018043216 0.004714995 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -794.069782258871 -794.069789778086 -0.000007519215 -794.069789742859 0.000000035227 -794.069789822483 -0.000000079624 -794.069789825949 -0.000000003466 -794.069789827454 -0.000000001506 -794.069789827516 -0.000000000061 -794.069789827503 0.000000000013 -794.069789828 8 7.897828995285e+02 -4.898134255539e+03 1.787920725497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604260. IVT= 206134 IEndB= 206134 NGot= 939524096 MDV= 462638837 LenX= 462638837 LenY= 462576892 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787131 -13.983736 -9.956184 -9.912806 -9.911134 -9.904917 -9.902924 -9.901548 -9.901198 -9.900724 -9.897219 -9.895573 -9.885289 -9.881310 -9.875839 -9.873295 -9.871752 -9.869437 -9.864460 -0.962536 -0.829825 -0.772261 -0.740003 -0.712038 -0.686229 -0.652353 -0.628805 -0.621314 -0.610278 -0.600226 -0.599875 -0.596501 -0.560417 -0.540929 -0.512804 -0.488776 -0.479578 -0.458946 -0.429693 -0.419859 -0.412475 -0.399812 -0.394573 -0.393043 -0.384028 -0.380958 -0.378970 -0.360261 -0.358919 -0.352791 -0.343591 -0.340254 -0.336569 -0.333333 -0.329986 -0.324758 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10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13230 0.85945 0.94725 0.89818 1.16075 1.00596 1.28706 0.42043 0.22233 0.50803 1.15939 0.83095 0.83228 0.72534 1.14180 0.96819 0.89974 0.35398 0.16048 0.03149 1.17439 0.81388 0.72107 0.55494 0.85276 0.85559 0.85069 0.03434 0.02772 -0.01356 1.17437 0.81406 0.72173 0.67554 0.85965 0.91017 0.86353 0.13422 0.16723 0.09149 1.17442 0.81404 0.72640 0.48131 0.85169 0.84739 0.84619 -0.03521 -0.03191 0.02385 1.17440 0.81384 0.75001 0.43314 0.88747 0.89807 0.79389 -0.19704 -0.22253 0.11079 1.17430 0.81419 0.72582 0.71120 0.91877 0.91889 0.85274 0.24988 0.22239 0.13826 1.17425 0.81421 0.72304 0.72501 0.91853 0.87076 0.91801 0.23271 0.17593 0.22658 1.17430 0.81422 0.72562 0.70773 0.88290 0.89531 0.91306 0.17775 0.20295 0.23884 1.17428 0.81424 0.72470 0.70653 0.91327 0.87684 0.90831 0.23348 0.15760 0.21986 1.17426 0.81421 0.72309 0.72029 0.89631 0.91417 0.89195 0.15610 0.23977 0.18833 1.17434 0.81377 0.74376 0.62994 0.88895 0.95193 0.78548 0.07645 0.26266 0.24310 1.17436 0.81400 0.74832 0.55758 0.90462 0.91590 0.79974 0.19344 0.07959 0.24216 1.17434 0.81385 0.74936 0.42039 0.89429 0.89935 0.80656 -0.07198 -0.18656 0.18653 1.17431 0.81408 0.74111 0.54987 0.89035 0.92227 0.82508 0.07668 0.18878 0.25199 1.17443 0.81384 0.76653 0.39646 0.81905 0.87802 0.83699 0.06215 0.00504 0.16834 1.17430 0.81413 0.72745 0.68188 0.90596 0.80794 0.93112 0.16759 0.07474 0.19823 1.17429 0.81434 0.73303 0.69431 0.92703 0.93803 0.81054 0.21040 0.22466 0.10373 1.17430 0.81433 0.73462 0.68365 0.87770 0.91703 0.87735 0.17137 0.19995 0.16434 0.51381 0.29934 0.51714 0.29408 0.51330 0.27232 0.51076 0.26673 0.51174 0.28062 0.51161 0.27344 0.51242 0.26958 0.51428 0.26836 0.51184 0.27772 0.51154 0.27842 0.51137 0.27826 0.51174 0.28449 0.51131 0.28419 0.51574 0.25037 0.51150 0.29080 0.51126 0.26502 0.51358 0.26026 0.51295 0.18839 0.51818 0.25436 0.51426 0.27401 0.51183 0.26394 0.50897 0.26344 0.48529 0.16105 0.51309 0.23889 0.50865 0.30166 0.51378 0.26675 0.50920 0.30327 0.51369 0.26009 0.51330 0.26694 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.441742 -0.103647 0.128172 -0.411992 0.301836 0.557941 -0.726444 -0.779030 -0.732673 -0.729118 -0.718493 -0.570376 -0.429701 0.313860 -0.434517 0.079150 -0.483334 -0.630358 -0.614632 0.186851 0.188786 0.214382 0.222506 0.207641 0.214949 0.218004 0.217367 0.210434 0.210035 0.210375 0.203774 0.204503 0.233896 0.197699 0.223719 0.226157 0.298660 0.227466 0.211735 0.224228 0.227595 0.353661 0.248020 0.189689 0.219466 0.187521 0.226222 0.219755 0.00000 2.83215010e-02 -3.79327911e-01 -2.54145956e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0720 -0.9642 -0.6460 1.1628 -116.5743 -107.9361 -119.9554 0.8152 1.4707 2.5751 -1.7524 6.8858 -5.1334 0.8152 1.4707 2.5751 35.7265 -71.5865 14.5643 29.3761 13.6526 -1.5725 7.6053 1.2060 -15.9683 5.1791 -5791.1950 -1462.8355 -1232.2220 120.6572 76.3300 -19.5301 -7.4001 43.5958 -53.2147 -1218.5450 -1150.0111 -505.1384 -2.9842 7.1221 36.3314 0 -794.0697898 3.742E-9 5.265E-6 -1.3028658,5.1194543,-3.8165885,0.6060913,1.093435,1.9145345 C01 [X(C17H29N1O1)] 0.0283215 -0.3793279 -0.254146 @ 0.000001891 -0.000007531 -0.000007824 0.000013822 -0.000007456 0.000002179 -0.000015532 0.000000003 0.000003881 0.000000104 0.000004688 0.000002651 -0.000002144 -0.000001070 0.000001234 0.000012179 0.000007902 -0.000004582 0.000001704 0.000005395 -0.000009546 0.000015291 0.000000178 0.000001412 -0.000004217 -0.000001794 0.000003312 0.000004520 -0.000004118 -0.000000205 -0.000000335 -0.000003917 0.000005175 -0.000013617 0.000001632 -0.000000112 -0.000000115 -0.000011072 0.000006460 0.000001607 -0.000005992 0.000001177 -0.000007102 -0.000005394 -0.000005741 -0.000004245 0.000007163 -0.000000489 0.000008628 0.000014956 -0.000009532 -0.000002166 -0.000012078 0.000019555 -0.000007978 -0.000016338 -0.000015210 0.000000803 0.000003636 0.000003018 0.000001073 0.000006745 -0.000000083 -0.000000911 -0.000001533 0.000001338 0.000000675 0.000000482 -0.000000367 -0.000000993 0.000000352 0.000000057 -0.000003024 -0.000000449 0.000000869 -0.000000883 -0.000000619 -0.000002116 0.000003741 -0.000003065 -0.000000703 -0.000000147 0.000003654 0.000000442 0.000000189 0.000004429 0.000000462 0.000001705 0.000005619 0.000001588 0.000000314 0.000004514 -0.000001179 0.000003042 0.000004814 0.000001284 0.000001568 0.000008278 -0.000000959 -0.000000261 0.000003263 0.000002085 -0.000001468 0.000002545 -0.000000263 0.000000966 0.000000404 0.000000338 0.000001088 0.000002152 0.000002026 -0.000002604 0.000002077 0.000001012 -0.000001800 0.000001071 -0.000000805 -0.000000092 -0.000002925 0.000000785 -0.000002756 -0.000004193 0.000002409 -0.000004344 -0.000001177 0.000007086 -0.000001757 -0.000000783 -0.000004700 -0.000000984 -0.000002325 -0.000003774 0.000000197 -0.000001040 -0.000004828 0.000000611 -0.000001828 -0.000001068 0.000001552 -0.000000651 0.000001667 0.000002207 0.000001395 0.000000586 234.18799999999987 AuxInfo=1/0/N:9,10,11,7,8,18,19,13,15,12,17,4,14,6,16,5,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:8.3,9.3,10.3,13.3,14.3,15.3/rA:48ONCCCC3CCCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s5;s6;s6;s12;s13;s1s14s15;s2s14;s2;s2;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s17;s17;s1;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000220460 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:9,10,11,7,8,18,19,13,15,12,17,4,14,6,16,5,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:8.3,9.3,10.3,13.3,14.3,15.3/rA:48ONCCCC3CCCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s5;s6;s6;s12;s13;s1s14s15;s2s14;s2;s2;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s17;s17;s1;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13095.inp" -scrdir="/scratch/" chk=000220460-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 000220460 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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| 0.000334 0.000077 0.067188 0.025014 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.396279e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1526.3608158789 248 572 248 73 73 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 0 234.18799999999987 AuxInfo=1/0/N:9,10,11,7,8,18,19,13,15,12,17,4,14,6,16,5,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:8.3,9.3,10.3,13.3,14.3,15.3/rA:48ONCCCC3CCCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s5;s6;s6;s12;s13;s1s14s15;s2s14;s2;s2;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s17;s17;s1;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.237829 0.000000 5.817991 5.270299 0.000000 6.593209 6.539147 1.574561 0.000000 6.967418 6.833070 2.768782 1.571796 0.000000 4.267779 4.306739 1.550573 2.594132 3.434686 0.000000 6.432293 6.058683 1.566052 2.509871 4.017187 2.508120 0.000000 6.562951 4.909847 1.549985 2.591023 3.272992 2.571349 2.501539 0.000000 7.780281 8.235408 3.998737 2.501197 1.558064 4.589412 4.963506 4.731080 0.000000 8.126720 7.241685 3.492271 2.592663 1.555069 4.444681 4.685755 3.311836 2.508813 0.000000 5.946765 5.978956 3.229399 2.608131 1.550871 3.206204 4.702147 3.675035 2.519936 2.535996 0.000000 3.706194 2.907108 2.603846 3.773646 4.289001 1.417045 3.582440 2.906958 5.593650 5.059676 3.675913 0.000000 3.753622 5.132261 2.576667 3.107513 3.964873 1.420505 3.087094 3.899449 4.717730 5.273604 3.684505 2.421085 0.000000 2.418132 2.508751 3.917275 4.960270 5.364445 2.487896 4.753808 4.317272 6.528522 6.254694 4.474732 1.414190 2.835689 0.000000 2.476098 4.935687 3.882812 4.450701 5.089380 2.467150 4.373925 5.036182 5.769205 6.417994 4.464696 2.800463 1.409301 2.457104 0.000000 1.415048 3.787548 4.403410 5.217621 5.688435 2.853376 5.063004 5.200511 6.586118 6.838868 4.805304 2.427309 2.443932 1.415915 1.413990 0.000000 2.838978 1.483364 5.165933 6.263726 6.503631 3.884250 6.030831 5.210199 7.747451 7.189175 5.473190 2.564595 4.360962 1.525475 3.855599 2.553368 0.000000 4.650358 1.477680 5.478649 6.928955 7.515818 4.609982 5.893174 5.150648 8.922818 7.947362 6.884928 3.393554 5.380978 3.107227 5.223065 4.201386 2.460350 0.000000 5.196305 1.475585 6.560944 7.751343 7.852725 5.667798 7.436355 6.019705 9.266716 8.101051 6.886543 4.254733 6.508498 3.796739 6.240657 4.998679 2.459032 2.448195 0.000000 7.619959 7.345977 2.171970 1.111331 2.169068 3.503856 2.575521 2.868843 2.790942 2.672981 3.522236 4.671352 4.035491 5.931499 5.423490 6.228964 7.208078 7.623038 8.551318 0.000000 6.319983 6.958967 2.171573 1.109193 2.170898 2.728021 2.733952 3.517487 2.519662 3.486886 2.972445 4.069599 2.689012 5.054288 3.992233 5.003431 6.479945 7.306525 8.238462 1.766707 0.000000 6.334667 6.665795 2.223651 2.725413 4.278061 2.792617 1.105369 3.486817 4.934741 5.201474 4.960218 4.046489 2.826317 5.025301 4.078239 5.022926 6.425394 6.491445 8.093020 2.833731 2.487084 0.000000 6.212168 5.552374 2.210602 3.492627 4.917676 2.716350 1.105437 2.772657 5.977538 5.519063 5.399811 3.450797 3.359844 4.512282 4.430645 4.914193 5.659963 5.153824 6.945780 3.634692 3.724968 1.786627 0.000000 7.525134 6.861331 2.212354 2.772814 4.225562 3.486026 1.106727 2.707376 5.089974 4.608030 5.188295 4.505332 4.128229 5.759504 5.453874 6.146003 6.971359 6.672025 8.177107 2.373786 3.161496 1.789106 1.793815 0.000000 6.490899 4.391287 2.199614 3.546151 4.347931 2.862758 2.680940 1.106057 5.800381 4.391993 4.602564 2.870192 4.207974 4.190389 5.200987 5.191911 4.919010 4.381657 5.516893 3.795251 4.347521 3.734666 2.490165 2.944187 0.000000 7.635733 5.927792 2.188834 2.756674 3.400737 3.524406 2.776037 1.105075 4.730477 3.071142 4.171691 4.005903 4.742649 5.418430 5.979910 6.257134 6.301922 6.113035 6.967182 2.602398 3.777388 3.771702 3.197672 2.521320 1.785628 0.000000 6.453575 4.558194 2.222685 2.959841 3.105025 2.835506 3.495009 1.103374 4.656933 2.975468 3.166057 2.825932 4.195869 4.150726 5.181968 5.160080 4.861370 5.094100 5.501276 3.418922 3.921700 4.387809 3.765617 3.767199 1.783338 1.786354 0.000000 7.260116 8.284937 4.185638 2.779380 2.210695 4.484823 5.052607 5.196948 1.106660 3.489832 2.747708 5.558904 4.279639 6.322522 5.199807 6.146534 7.620866 8.949515 9.375614 3.259350 2.349284 4.809300 6.040515 5.346432 6.195544 5.358949 5.184556 0.000000 8.593481 8.952449 4.272013 2.702719 2.212951 5.127544 4.954746 4.984567 1.107321 2.795434 3.499562 6.248012 5.265918 7.283948 6.434591 7.346673 8.552701 9.519245 10.034599 2.543567 2.717931 4.885780 6.033900 4.866299 6.044513 4.766832 5.091764 1.790448 0.000000 8.350365 8.737052 4.908387 3.487732 2.208836 5.421564 5.988792 5.453164 1.106659 2.714790 2.790603 6.269208 5.590854 7.136905 6.525797 7.233642 8.240219 9.556655 9.644596 3.764065 3.595668 6.018680 6.975759 6.095351 6.542123 5.429387 5.193953 1.790101 1.789631 0.000000 8.937571 8.031467 3.806747 2.806003 2.207837 5.014713 4.692894 3.629028 2.771267 1.107191 3.510063 5.776745 5.806732 7.049389 7.061690 7.601018 8.049120 8.599480 8.943850 2.424679 3.676129 5.190268 5.591242 4.366608 4.677443 3.070903 3.568016 3.810487 2.599538 3.070740 0.000000 8.640402 7.805453 4.505176 3.547090 2.195914 5.284790 5.761867 4.302218 2.714042 1.107077 2.778962 5.787110 6.039184 6.868156 7.071811 7.434675 7.703195 8.653293 8.532172 3.683932 4.307252 6.230180 6.589987 5.710347 5.354767 4.101855 3.785528 3.722976 3.114418 2.448743 1.788309 0.000000 7.927324 6.499987 3.316497 2.929935 2.223193 4.247763 4.570804 2.679682 3.497838 1.102131 2.806924 4.611747 5.314264 5.853280 6.416413 6.641963 6.633843 7.197209 7.286638 3.076075 3.964267 5.280662 5.231293 4.515447 3.667612 2.477904 2.150120 4.379608 3.827163 3.736845 1.787092 1.782184 0.000000 6.613016 6.635574 4.300490 3.557486 2.190430 4.285115 5.774017 4.584827 2.726264 2.770818 1.107383 4.612392 4.704171 5.281485 5.347487 5.603698 6.114927 7.676391 7.373267 4.343494 3.900406 6.028842 6.487832 6.190177 5.525123 4.980997 3.931555 3.036333 3.765734 2.534834 3.788426 2.552883 3.137978 0.000000 5.186582 5.967235 3.385914 2.837965 2.208632 2.966845 4.726024 4.188988 2.797971 3.512647 1.104972 3.533422 3.029339 4.086166 3.632510 4.109904 5.216997 6.832243 6.961215 3.875009 2.799434 4.772156 5.389790 5.379067 5.013547 4.816279 3.837921 2.567428 3.805179 3.192709 4.379439 3.796863 3.832596 1.791621 0.000000 5.568596 4.990613 3.013599 2.932586 2.214727 2.854981 4.573917 3.119454 3.503908 2.804191 1.103635 2.946697 3.662265 3.797647 4.367508 4.418756 4.632487 5.948526 5.849270 3.850915 3.492609 5.020608 5.086359 5.112497 3.913674 3.783207 2.405623 3.790183 4.382339 3.796165 3.828281 3.150116 2.624175 1.787689 1.779482 0.000000 4.546805 2.490894 2.846389 4.094219 4.490940 2.195216 3.871616 2.527607 5.944236 4.927512 3.943225 1.094263 3.431134 2.130243 3.893589 3.394962 2.702480 3.051988 3.716388 4.864764 4.637264 4.572961 3.662543 4.618691 2.314370 3.606688 2.260858 6.098405 6.561456 6.547115 5.640200 5.641378 4.264213 4.793190 4.086977 3.013353 0.000000 4.629860 6.201218 2.781916 2.893744 3.900437 2.188544 2.986088 4.291647 4.349717 5.298720 3.947008 3.425597 1.096005 3.931352 2.157484 3.426325 5.456623 6.383764 7.586160 3.676913 2.142109 2.387897 3.491987 3.911753 4.720696 4.943200 4.723322 3.796084 4.743800 5.312388 5.675731 6.083156 5.528302 4.942383 3.270552 4.185940 4.359405 0.000000 2.729573 5.907897 4.753404 5.123904 5.754624 3.458534 5.084736 6.021937 6.191257 7.181498 5.170593 3.899152 2.177217 3.451782 1.098695 2.183037 4.735099 6.144769 7.171737 6.053521 4.466944 4.580817 5.187928 6.139696 6.220634 6.910186 6.207111 5.457990 6.825547 6.938594 7.784399 7.795087 7.297128 5.979582 4.214018 5.238114 4.992220 2.478807 0.000000 3.159644 2.102911 5.602873 6.504915 6.478337 4.357724 6.668817 5.599396 7.671730 7.116352 5.260920 3.088234 4.819950 2.154695 4.294675 3.023456 1.108881 3.387285 2.538109 7.497623 6.745659 7.065225 6.436860 7.579052 5.468114 6.664057 5.054262 7.562744 8.566759 8.024565 8.068260 7.478846 6.586237 5.721731 5.037711 4.425031 3.162969 5.894152 5.123420 0.000000 2.436440 2.168894 5.999195 7.114147 7.438029 4.623417 6.704395 6.170111 8.605896 8.220045 6.399397 3.424676 4.847633 2.164849 4.069354 2.676233 1.116648 2.697355 2.888416 8.067418 7.211439 6.988139 6.248098 7.696692 5.813541 7.267898 5.912345 8.376477 9.410790 9.126298 9.065009 8.744881 7.705799 7.042997 6.013566 5.635472 3.701754 5.916844 4.771026 1.776504 0.000000 0.989145 5.208175 6.250106 6.895395 7.310773 4.723247 6.754437 7.166070 7.957258 8.583304 6.348147 4.412817 3.925357 3.252083 2.525746 1.988159 3.823994 5.532502 6.181367 7.909858 6.467891 6.495946 6.592126 7.856419 7.152354 8.204175 7.128803 7.316016 8.744536 8.546203 9.355913 9.093442 8.492066 7.004709 5.469820 6.122461 5.344776 4.624784 2.354656 4.112941 3.385538 0.000000 4.367418 2.121790 4.706543 6.201664 6.967766 3.850549 4.946560 4.573086 8.324775 7.508780 6.483025 2.843637 4.561922 2.744047 4.513382 3.707565 2.680032 1.103403 3.400197 6.862571 6.506417 5.485867 4.158782 5.765927 3.796841 5.538538 4.717811 8.306155 8.852568 9.051269 8.085532 8.305133 6.841840 7.379253 6.368410 5.642228 2.708849 5.501887 5.429115 3.727715 2.952953 5.157017 0.000000 4.610574 2.173608 6.412521 7.852176 8.464638 5.415597 6.735696 6.211862 9.820012 8.984369 7.764378 4.229483 5.982733 3.635632 5.597366 4.480538 2.807974 1.119843 2.779333 8.578445 8.131864 7.227685 5.944679 7.563640 5.444278 7.186233 6.177260 9.762121 10.441096 10.461165 9.652967 9.677222 8.268470 8.543142 7.604714 6.863123 4.059356 6.985385 6.395463 3.728055 2.580978 5.443300 1.798252 0.000000 5.743657 2.122623 5.811619 7.298966 7.890019 5.201182 6.161149 5.216674 9.363304 8.127437 7.378257 4.045116 6.137552 4.039384 6.153523 5.216842 3.411167 1.104913 2.686380 7.878583 7.800114 6.888286 5.372455 6.795538 4.322935 6.058478 5.174454 9.503190 9.894929 9.986523 8.712209 8.846903 7.278761 8.153164 7.467945 6.391297 3.454724 7.093030 7.112813 4.211296 3.744058 6.626548 1.789348 1.801982 0.000000 5.202889 2.180193 7.434945 8.645767 8.788246 6.413547 8.230046 7.011082 10.156787 9.130676 7.762730 5.004844 7.094532 4.288018 6.631140 5.293709 2.808338 2.796956 1.120274 9.480789 9.045954 8.810187 7.676508 9.028472 6.472174 7.987858 6.546686 10.183462 10.949920 10.544604 9.985966 9.557377 8.352468 8.244078 7.726923 6.767430 4.624117 8.186023 7.464131 2.902895 2.798378 6.151994 3.810982 2.662917 3.136414 0.000000 5.344719 2.122055 6.675138 7.694486 7.575071 5.795381 7.738455 6.125050 8.944895 7.774929 6.482162 4.410983 6.634221 3.977481 6.375066 5.152482 2.692817 3.401779 1.104820 8.536214 8.203418 8.388489 7.391864 8.466123 5.801751 7.053465 5.436245 9.079806 9.779435 9.205492 8.693285 8.073753 6.988602 6.820783 6.605928 5.454586 3.879578 7.702233 7.298519 2.301168 3.270587 6.322156 4.226746 3.802702 3.675013 1.800118 0.000000 6.191052 2.118947 6.848116 8.093113 8.224618 6.163024 7.653320 6.085096 9.704581 8.293123 7.393635 4.795030 7.149531 4.592172 7.038495 5.877519 3.409691 2.673315 1.105161 8.789124 8.686999 8.416592 7.109465 8.282022 5.476174 6.928924 5.587992 9.916993 10.404077 10.085564 9.066745 8.745684 7.382931 7.884374 7.597765 6.313334 4.060354 8.195088 8.016465 3.569106 3.877983 7.173909 3.670833 3.099449 2.434735 1.797274 1.788475 0.000000 C17H29NO 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 0 234.18799999999987 AuxInfo=1/0/N:9,10,11,7,8,18,19,13,15,12,17,4,14,6,16,5,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:8.3,9.3,10.3,13.3,14.3,15.3/rA:48ONCCCC3CCCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s5;s6;s6;s12;s13;s1s14s15;s2s14;s2;s2;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s17;s17;s1;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5228740 0.2113919 0.1916125 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 73639 LenC2= 13451 LenP2D= 42423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.12D-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= 243 243 244 244 244 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -793.604582255779 -793.738871566484 -0.134289310705 -794.038796228537 -0.299924662053 -794.045228154766 -0.006431926229 -794.069018580969 -0.023790426203 -794.069967189048 -0.000948608079 -794.070011662454 -0.000044473406 -794.070027679222 -0.000016016768 -794.069656564443 0.000371114779 -794.069656397668 0.000000166775 -794.069657070932 -0.000000673264 -794.069657332396 -0.000000261464 -794.069657351572 -0.000000019175 -794.069657352431 -0.000000000859 -794.069657352668 -0.000000000236 -794.069657352675 -0.000000000007 -794.069657352678 -0.000000000003 -794.069657353 17 7.897835166720e+02 -4.898135205430e+03 1.787921215527e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604680. IVT= 206554 IEndB= 206554 NGot= 939524096 MDV= 462638417 LenX= 462638417 LenY= 462576472 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. 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484411976. 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. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 2.91D+02 8.04D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 7.49D+01 1.66D+00. 144 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 1.67D-01 4.26D-02. 144 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 4.41D-05 4.58D-04. 62 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 2.65D-09 4.36D-06. 3 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.14D-13 2.76D-08. 1 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.57D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 642 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.295 3.508 196.920 -15.182 -1.381 160.430 360.949 10.989 358.374 -48.534 -1.183 261.479 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4871.300S Tue Dec 5 21:30:49 2017 -18.78713 -13.98371 -9.95618 -9.91280 -9.91112 -9.90492 -9.90292 -9.90154 -9.90118 -9.90073 -9.89722 -9.89556 -9.88528 -9.88131 -9.87584 -9.87328 -9.87175 -9.86943 -9.86446 -0.96253 -0.82982 -0.77226 -0.74000 -0.71203 -0.68622 -0.65235 -0.62881 -0.62131 -0.61027 -0.60022 -0.59987 -0.59650 -0.56041 -0.54093 -0.51280 -0.48877 -0.47958 -0.45894 -0.42969 -0.41986 -0.41247 -0.39981 -0.39457 -0.39303 -0.38403 -0.38096 -0.37897 -0.36026 -0.35891 -0.35279 -0.34359 -0.34025 -0.33657 -0.33333 -0.32998 -0.32476 -0.32000 -0.31575 -0.31412 -0.31132 -0.30567 -0.30479 -0.29768 -0.29011 -0.28040 -0.27417 -0.27388 -0.26251 -0.25498 -0.24868 -0.21190 -0.18216 -0.15514 -0.02970 -0.01575 0.03484 0.06759 0.08052 0.09394 0.09797 0.10483 0.10860 0.11353 0.11710 0.11798 0.11946 0.13191 0.13257 0.13449 0.14218 0.14259 0.14864 0.15246 0.15610 0.16209 0.16803 0.16868 0.16900 0.17397 0.17592 0.17863 0.18110 0.18444 0.19516 0.19792 0.20138 0.20339 0.20586 0.21062 0.21652 0.21928 0.22420 0.23015 0.23698 0.23903 0.25108 0.25190 0.25563 0.26480 0.26705 0.27033 0.28250 0.28990 0.29172 0.29850 0.30118 0.30407 0.30939 0.32042 0.32484 0.32686 0.33637 0.34765 0.35202 0.36180 0.36605 0.36941 0.37465 0.37889 0.38511 0.38802 0.39324 0.39670 0.40076 0.41510 0.42259 0.42523 0.42996 0.43783 0.43982 0.44971 0.45477 0.46917 0.47818 0.48031 0.49172 0.50744 0.51215 0.53030 0.53242 0.55180 0.55943 0.57727 0.58031 0.58970 0.61601 0.63552 0.64279 0.65985 0.67005 0.68065 0.68466 0.70493 0.72039 0.72237 0.75963 0.77290 0.79347 0.83470 0.85422 0.85967 0.87641 0.89404 0.91892 0.92338 0.93984 0.95169 0.95843 0.97788 0.98621 0.99338 1.00591 1.01329 1.01901 1.03519 1.03788 1.05173 1.06027 1.07937 1.09068 1.10530 1.11720 1.12323 1.12583 1.13458 1.14167 1.14934 1.16217 1.17570 1.17762 1.19140 1.20668 1.22861 1.24065 1.25282 1.26018 1.28245 1.29122 1.30607 1.31494 1.32862 1.36010 1.38904 1.41544 1.43880 1.48570 1.51243 1.57083 1.73799 22.35475 22.52309 22.54282 22.57876 22.59991 22.60072 22.63335 22.64863 22.65517 22.66012 22.66232 22.68291 22.70259 22.72900 22.75257 22.75792 22.82925 31.53207 41.52720 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.441746 -0.103711 0.128628 -0.412379 0.301939 0.557963 -0.726432 -0.779033 -0.732619 -0.729038 -0.718488 -0.570515 -0.429849 0.314081 -0.434486 0.079130 -0.483230 -0.630433 -0.614452 0.186910 0.188842 0.214375 0.222472 0.207626 0.214906 0.217979 0.217314 0.210426 0.210020 0.210353 0.203738 0.204482 0.233875 0.197709 0.223692 0.226174 0.298553 0.227490 0.211747 0.224193 0.227577 0.353668 0.248000 0.189683 0.219479 0.187492 0.226167 0.219726 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 O N C C C C C C C C C C C C C C C C C -0.088078 -0.103711 0.128628 -0.036627 0.301939 0.557963 -0.081959 -0.128834 -0.101819 -0.086943 -0.070912 -0.271962 -0.202359 0.314081 -0.222740 0.079130 -0.031460 0.026729 0.018932 0.00000 4.95177162e-02 4.12774063e-01 1.90825474e-01 2.27295000e+02 3.50797494e+00 1.96920354e+02 -1.51820362e+01 -1.38123793e+00 1.60430276e+02 -13.7361 -6.5151 -3.0553 -0.0004 -0.0003 0.0004 16.7868 36.3534 44.1672 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 15.8058 36.1909 44.0212 56.4929 70.5891 83.9857 120.3841 168.2335 184.6083 199.8194 213.7205 220.4790 233.4470 235.5236 243.5145 247.3616 251.8573 262.6396 277.7167 287.3269 302.4046 319.4687 334.1948 343.9307 347.7564 355.2335 363.4757 378.4442 406.2616 410.0276 427.1963 441.4221 468.1109 491.4331 518.1568 528.8765 595.4422 615.9129 657.0255 734.9958 736.4839 788.6044 800.2466 813.1676 825.1512 863.9501 895.0187 914.2697 918.4499 925.5647 928.6369 934.3391 940.7624 945.5924 975.1674 991.2628 1002.5851 1023.4932 1028.1287 1032.6283 1035.6801 1073.1984 1089.6984 1101.5350 1130.9436 1136.5490 1148.6641 1166.1885 1168.4913 1193.9797 1203.6240 1217.7767 1237.0153 1249.1748 1252.9838 1266.5130 1274.7938 1296.3863 1327.5966 1340.7016 1355.7401 1370.2067 1374.0392 1377.7420 1381.6625 1395.3351 1403.3101 1415.7261 1416.7258 1440.3851 1451.5167 1458.8295 1459.5748 1461.9814 1462.5405 1464.7490 1464.8870 1471.2818 1475.2185 1477.3807 1480.0241 1480.4915 1486.4006 1487.4469 1493.9472 1496.3233 1500.5413 1606.8535 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