Gaussian 09 GINC-KIMIK2021 CBGUSER 000210731 EM64L-G09RevD.01 20-Nov-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 240.2388999999999 0 1 AuxInfo=1/0/N:16,9,7,8,17,15,5,6,13,14,10,11,18,12,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.3,14.3/rA:42SNNCCCCCCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2;s2;s1s4;s3s10;s3s11;s12;s3;s15;s1s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12484.inp" -scrdir="/scratch/" chk=000210731.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 000210731 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 32 14 14 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 31.9720718 14.0030740 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 16 17 17 18 12 18 4 10 11 13 14 16 5 6 12 7 19 20 8 21 22 9 23 24 9 25 26 27 28 13 29 30 14 31 32 15 33 34 35 36 17 37 38 39 40 18 41 42 1.7488 1.7417 1.5056 1.5005 1.4996 1.5009 1.5008 1.4937 1.5565 1.5591 1.5152 1.5346 1.1082 1.1076 1.533 1.1074 1.1065 1.5337 1.1098 1.1049 1.5338 1.1049 1.1097 1.1061 1.1054 1.5426 1.113 1.1116 1.5429 1.1109 1.1133 1.3624 1.1115 1.1105 1.1103 1.1115 1.4475 1.0811 1.0997 1.1017 1.1018 1.3587 1.0817 1.075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 10 13 13 14 2 2 2 5 5 6 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 2 2 2 13 13 29 2 2 2 14 14 31 1 1 4 3 3 3 10 10 33 3 3 3 11 11 35 12 12 17 3 3 3 38 38 39 15 15 18 1 1 17 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 10 11 11 14 16 16 5 6 12 6 12 12 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 4 15 15 10 33 34 33 34 34 11 35 36 35 36 36 17 37 37 38 39 40 39 40 40 18 41 41 17 42 42 93.5222 113.8797 114.2922 108.1973 109.7121 110.3262 110.3275 109.2383 109.993 111.6859 108.0086 109.9014 107.9368 112.1221 110.7719 108.9134 108.8392 109.3148 106.7255 112.4066 108.328 110.4482 109.8443 109.4599 106.1561 111.293 109.2738 109.7709 109.439 110.2979 106.6495 111.2595 109.8307 109.3225 110.2909 109.3768 106.645 110.0917 110.1686 110.0798 110.1657 110.0777 106.1892 108.7165 112.6215 109.2332 109.6006 109.2321 107.3866 108.6449 109.2944 112.5807 109.2212 109.5396 107.5125 121.2056 109.2169 129.567 109.4904 112.9167 108.0326 109.6182 109.1843 107.5122 109.4179 108.0627 112.937 109.236 109.5949 107.5103 113.91 125.1487 120.941 115.1028 108.9208 108.8927 108.3737 108.3592 106.8868 113.5627 121.3217 125.1155 109.7876 121.2278 128.9846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 18 18 12 12 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 14 14 14 16 16 16 13 13 13 16 16 16 13 13 13 14 14 14 2 2 2 6 6 6 12 12 12 2 2 2 5 5 5 12 12 12 2 2 5 5 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 1 1 4 4 12 12 37 37 15 15 41 41 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 12 12 18 18 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 4 15 17 42 5 6 12 5 6 12 13 29 30 13 29 30 14 31 32 14 31 32 10 33 34 10 33 34 11 35 36 11 35 36 38 39 40 38 39 40 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 1 15 1 15 1 15 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 3 33 34 3 33 34 3 33 34 3 35 36 3 35 36 3 35 36 17 37 17 37 18 41 18 41 1 42 1 42 -178.7151 0.2119 -0.1665 179.8834 59.8039 178.1904 -61.9841 -175.1299 -56.7434 63.0821 -168.7384 69.6006 -49.6244 63.0095 -58.6514 -177.8764 168.8411 49.7467 -69.6517 -63.1418 177.7639 58.3655 58.848 -63.5846 177.6516 -179.4005 58.1669 -60.5969 -58.9782 -177.8206 63.3858 179.271 60.4286 -58.3649 -60.6708 177.4207 61.1974 60.7158 -61.1927 -177.416 64.1368 -57.666 -174.7518 -55.4824 -177.2852 65.6291 -173.0043 65.1929 -51.8929 -63.7788 174.6614 58.7902 55.3626 -66.1972 177.9317 174.1431 52.5832 -63.2879 99.8131 -78.8725 -21.5916 159.7228 -139.1582 42.1562 57.7004 -63.2757 -179.9061 -179.398 59.6259 -57.0045 -63.1795 175.8444 59.214 -57.2022 -179.6056 63.707 63.4888 -58.9147 -175.602 179.673 57.2696 -59.4178 -56.5747 65.121 -178.1023 64.3044 -173.9998 -57.2231 -178.6636 -56.9679 59.8088 56.2678 -65.4297 177.7966 178.405 56.7075 -60.0661 -64.6096 173.693 56.9193 -60.9146 63.465 -179.0025 62.5721 -173.0482 -55.5157 179.9707 -55.6497 61.8828 61.2051 179.3174 -63.1356 -179.6546 -61.5423 56.0047 -62.1457 55.9667 173.5136 -0.2036 179.6069 178.6058 -1.5836 0.0843 -179.8703 -179.7351 0.3103 0.0797 -179.9752 -179.9678 -0.0227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 12880 NPrTT= 63284 LenC2= 11919 LenP2D= 38295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.63D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00452 0.00487 0.00504 0.00545 0.00663 0.00720 0.00770 0.01060 0.01151 0.01542 0.01809 0.01864 0.02008 0.02078 0.02134 0.02292 0.02308 0.02558 0.03754 0.03861 0.03966 0.04122 0.04255 0.04466 0.04724 0.04751 0.04801 0.05057 0.05311 0.05431 0.05495 0.05652 0.05799 0.06059 0.06102 0.06182 0.06628 0.06833 0.07250 0.07735 0.08001 0.08023 0.08082 0.08138 0.08290 0.08349 0.08443 0.08741 0.08768 0.08861 0.08953 0.09139 0.09362 0.09817 0.11971 0.12219 0.12636 0.13522 0.14077 0.14504 0.15600 0.15935 0.15994 0.16001 0.16050 0.16162 0.16459 0.16678 0.17666 0.20539 0.21290 0.21945 0.22790 0.23856 0.24950 0.25391 0.26309 0.26817 0.27315 0.27836 0.27972 0.28677 0.28752 0.29074 0.29527 0.30472 0.31294 0.31479 0.31753 0.32281 0.32321 0.32400 0.32440 0.32487 0.32535 0.32550 0.32573 0.32642 0.32697 0.32771 0.32872 0.32930 0.32986 0.33075 0.33127 0.33147 0.33203 0.33375 0.33487 0.33597 0.33705 0.35134 0.35834 0.35995 0.36735 0.37908 0.39219 0.49159 0.54754 RFO step: Lambda=-1.26645215D-08. 1 2 0.00052570 0.00000017 0.00000013 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 3.45193 3.38998 2.86758 2.80819 2.81030 2.79564 2.79606 2.78502 2.95367 2.96048 2.89468 2.91980 2.09022 2.09345 2.91950 2.09363 2.08864 2.92234 2.09130 2.09324 2.92154 2.09351 2.09093 2.09818 2.09231 2.91063 2.10830 2.08288 2.90833 2.08395 2.10697 2.62724 2.12001 2.09143 2.09163 2.11984 2.72733 2.06494 2.11760 2.08830 2.08833 2.61538 2.06543 2.05717 1.58670 2.04556 2.01335 1.90380 1.92212 1.96654 1.96735 1.92444 1.90173 1.94799 1.85309 1.92582 1.90813 1.97093 1.93963 1.86266 1.93170 1.90791 1.84513 1.96115 1.87147 1.94170 1.91596 1.91489 1.85509 1.93714 1.91461 1.90858 1.90428 1.92387 1.87428 1.94460 1.90828 1.90186 1.92357 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0.00001 -0.00007 -0.00011 -0.00010 -0.00002 -0.00006 -0.00005 0.00003 0.00000 0.00002 -0.00003 -0.00006 -0.00004 0.00002 0.00000 0.00000 0.00009 0.00007 0.00007 0.00003 0.00003 0.00006 0.00000 0.00000 0.00003 0.00020 0.00023 0.00027 0.00027 0.00029 0.00033 0.00016 0.00019 0.00023 -0.00024 -0.00024 -0.00026 -0.00026 -0.00026 -0.00028 -0.00022 -0.00022 -0.00024 -0.00048 -0.00073 -0.00043 -0.00068 -0.00056 -0.00081 -0.00010 -0.00012 -0.00012 -0.00016 -0.00018 -0.00018 -0.00016 -0.00019 -0.00018 0.00010 0.00012 0.00011 0.00018 0.00019 0.00018 0.00015 0.00016 0.00015 -0.00011 -0.00010 -0.00010 -0.00009 -0.00007 -0.00008 -0.00011 -0.00009 -0.00010 0.00009 0.00007 0.00007 0.00010 0.00008 0.00008 0.00007 0.00005 0.00005 -0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00000 -0.00004 -0.00001 0.00000 -0.00006 -0.00007 -0.00007 -0.00004 -0.00005 -0.00005 -0.00007 -0.00009 -0.00008 -0.00021 -0.00021 0.00002 0.00001 0.00030 0.00020 0.00031 0.00021 -0.00024 -0.00002 -0.00015 0.00007 0.00001 0.00010 0.00007 -0.00003 -0.00003 0.00003 0.00007 0.00004 0.00005 0.00000 -0.00005 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00004 -0.00005 0.00009 0.00003 -0.00004 -0.00001 -0.00002 -0.00011 -0.00001 0.00011 -0.00006 0.00009 0.00006 -0.00004 -0.00002 0.00002 0.00001 -0.00003 0.00007 0.00005 -0.00004 -0.00008 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00002 0.00000 -0.00005 0.00003 0.00001 0.00000 0.00003 0.00003 -0.00005 -0.00003 -0.00004 0.00001 0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00004 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00008 -0.00010 0.00000 -0.00010 0.00010 -0.00010 0.00013 0.00006 -0.00011 -0.00061 -0.00055 -0.00052 -0.00049 -0.00042 -0.00039 0.00007 0.00008 0.00000 0.00001 0.00002 -0.00005 -0.00006 -0.00011 -0.00010 0.00004 -0.00001 0.00000 0.00003 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00005 0.00001 0.00002 0.00009 0.00006 0.00007 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00020 0.00016 0.00023 0.00027 0.00023 0.00030 0.00013 0.00009 0.00016 -0.00025 -0.00023 -0.00025 -0.00027 -0.00025 -0.00026 -0.00023 -0.00021 -0.00023 -0.00071 -0.00099 -0.00064 -0.00092 -0.00079 -0.00107 -0.00011 -0.00014 -0.00015 -0.00011 -0.00014 -0.00015 -0.00013 -0.00016 -0.00017 0.00012 0.00015 0.00013 0.00018 0.00021 0.00019 0.00013 0.00016 0.00014 -0.00009 -0.00007 -0.00007 -0.00007 -0.00004 -0.00005 -0.00008 -0.00006 -0.00006 0.00008 0.00005 0.00005 0.00007 0.00005 0.00005 0.00006 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00012 -0.00012 -0.00012 -0.00009 -0.00010 -0.00009 -0.00014 -0.00014 -0.00013 -0.00029 -0.00028 -0.00004 -0.00003 0.00035 0.00022 0.00034 0.00021 -0.00024 -0.00004 -0.00011 0.00009 3.45194 3.39007 2.86765 2.80816 2.81027 2.79568 2.79613 2.78506 2.95372 2.96048 2.89463 2.91978 2.09023 2.09345 2.91951 2.09362 2.08865 2.92234 2.09130 2.09324 2.92154 2.09351 2.09092 2.09817 2.09231 2.91063 2.10829 2.08289 2.90833 2.08397 2.10696 2.62727 2.11999 2.09144 2.09164 2.11982 2.72728 2.06492 2.11758 2.08830 2.08834 2.61536 2.06543 2.05716 1.58667 2.04559 2.01330 1.90390 1.92215 1.96650 1.96734 1.92443 1.90163 1.94798 1.85320 1.92576 1.90821 1.97099 1.93959 1.86264 1.93172 1.90792 1.84510 1.96123 1.87153 1.94166 1.91588 1.91488 1.85510 1.93713 1.91463 1.90859 1.90429 1.92384 1.87428 1.94459 1.90829 1.90188 1.92355 1.90582 1.87838 1.93372 1.90629 1.92459 1.90790 1.92415 1.86582 1.91957 1.95672 1.91789 1.89487 1.88642 1.88670 1.92338 1.91501 1.94987 1.89255 1.89858 1.88312 2.10948 1.90781 2.26303 1.93273 1.94531 1.89780 1.89583 1.90534 1.88593 1.92919 1.89758 1.94568 1.90667 1.89863 1.88529 2.00556 2.13862 2.13894 1.97933 1.91424 1.91424 1.88443 1.88413 1.88491 1.98081 2.15490 2.14747 1.94391 2.08002 2.25925 -3.07103 -0.00323 0.00111 -3.13899 0.86022 2.88758 -1.28665 3.13911 -1.11672 0.99224 -2.92171 1.25145 -0.84708 1.03290 -1.07712 3.10753 2.90251 0.81978 -1.26789 -1.03553 -3.11826 1.07726 0.99933 -1.11331 3.09274 -3.07089 1.09966 -0.97748 -0.99754 -3.09030 1.11646 3.07314 0.98039 -1.09604 -1.09170 3.08336 1.01603 1.09694 -1.01118 -3.07851 1.04377 -1.13909 3.14059 -1.01366 3.08666 1.08316 -3.07962 1.02070 -0.98280 -1.06287 3.11360 1.09201 1.00964 -1.09708 -3.11868 3.08716 0.98044 -1.04115 1.39284 -1.65825 -0.75326 2.47883 -2.78523 0.44686 1.01040 -1.09532 3.13658 -3.08566 1.09180 -0.95948 -1.06027 3.11720 1.06592 -1.01209 3.14059 1.09190 1.06888 -1.06162 -3.11031 3.10133 0.97083 -1.07786 -0.93839 1.16421 -3.07351 1.17343 -3.00715 -0.96169 -3.05565 -0.95304 1.09242 0.94466 -1.15700 3.08003 3.06631 0.96466 -1.08150 -1.15702 3.02451 0.97835 -1.02415 1.11752 -3.11304 1.12265 -3.01887 -0.96624 -3.11798 -0.97631 1.07632 1.02421 3.11149 -1.11749 3.12054 -1.07537 0.97884 -1.11896 0.96832 3.02253 0.00463 3.13410 3.06393 -0.08978 -0.00398 3.13492 -3.13346 0.00544 0.00127 3.14117 -3.13764 0.00226 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.003476 0.000526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.744354e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 16 17 17 18 12 18 4 10 11 13 14 16 5 6 12 7 19 20 8 21 22 9 23 24 9 25 26 27 28 13 29 30 14 31 32 15 33 34 35 36 17 37 38 39 40 18 41 42 1.8267 1.7939 1.5175 1.486 1.4871 1.4794 1.4796 1.4738 1.563 1.5666 1.5318 1.5451 1.1061 1.1078 1.5449 1.1079 1.1053 1.5464 1.1067 1.1077 1.546 1.1078 1.1065 1.1103 1.1072 1.5402 1.1157 1.1022 1.539 1.1028 1.115 1.3903 1.1219 1.1067 1.1068 1.1218 1.4432 1.0927 1.1206 1.1051 1.1051 1.384 1.093 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 4 4 10 13 13 14 2 2 2 5 5 6 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 2 2 2 13 13 29 2 2 2 14 14 31 1 1 4 3 3 3 10 10 33 3 3 3 11 11 35 12 12 17 3 3 3 38 38 39 15 15 18 1 1 17 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 10 11 11 14 16 16 5 6 12 6 12 12 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 4 15 15 10 33 34 33 34 34 11 35 36 35 36 36 17 37 37 38 39 40 39 40 40 18 41 41 17 42 42 90.911 117.2017 115.3566 109.08 110.1292 112.6746 112.7211 110.2626 108.9614 111.6114 106.1743 110.3415 109.3277 112.9261 111.1326 106.7226 110.6783 109.3153 105.7183 112.3659 107.2275 111.251 109.7766 109.7153 106.2889 110.9897 109.6992 109.3537 109.1071 110.2299 107.3883 111.4173 109.3361 108.9686 110.2127 109.1955 107.6234 110.7929 109.222 110.2719 109.314 110.2463 106.9037 109.9859 112.1093 109.8858 108.568 108.0864 108.0986 110.2012 109.7215 111.7176 108.4334 108.7838 107.8965 120.8665 109.3088 129.6594 110.7383 111.4575 108.7363 108.622 109.1674 108.0565 110.5351 108.7241 111.4782 109.2419 108.7845 108.0193 114.9101 122.5355 122.5506 113.4074 109.6789 109.677 107.9694 107.9522 107.9979 113.4914 123.4621 123.0464 111.3781 119.1821 129.4397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 18 18 12 12 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 14 14 14 16 16 16 13 13 13 16 16 16 13 13 13 14 14 14 2 2 2 6 6 6 12 12 12 2 2 2 5 5 5 12 12 12 2 2 5 5 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 1 1 4 4 12 12 37 37 15 15 41 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 12 12 18 18 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 4 15 17 42 5 6 12 5 6 12 13 29 30 13 29 30 14 31 32 14 31 32 10 33 34 10 33 34 11 35 36 11 35 36 38 39 40 38 39 40 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 1 15 1 15 1 15 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 3 33 34 3 33 34 3 33 34 3 35 36 3 35 36 3 35 36 17 37 17 37 18 41 18 41 1 42 1 -175.9514 -0.1921 0.0598 -179.8445 49.3219 165.4774 -73.6901 179.8855 -63.959 56.8735 -167.4057 71.6986 -48.5343 59.1801 -61.7157 178.0514 166.305 46.976 -72.6391 -59.3335 -178.6625 61.7225 57.2555 -63.7886 177.1993 -175.9489 63.0069 -56.0051 -57.1577 -177.0618 63.9673 176.0728 56.1687 -62.8022 -62.5504 176.6628 58.213 62.8501 -57.9367 -176.3865 59.7924 -65.2744 179.9293 -58.0936 176.8397 62.0433 -176.4568 58.4765 -56.3199 -60.8832 178.4095 62.5816 57.8633 -62.844 -178.6719 176.8945 56.1873 -59.6406 79.8448 -94.9541 -43.1221 142.0789 -159.5366 25.6644 57.898 -62.7496 179.7215 -176.7891 62.5632 -54.9656 -60.7413 178.6111 61.0823 -57.9957 179.9339 62.5538 61.232 -60.8384 -178.2186 177.6855 55.6151 -61.765 -53.7606 66.7084 -176.095 67.2365 -172.2945 -55.0978 -175.071 -54.602 62.5946 54.1204 -66.2939 176.4697 175.6829 55.2685 -61.9678 -66.2957 173.29 56.0536 -58.6786 64.0289 -178.3641 64.3225 -172.97 -55.363 -178.6478 -55.9403 61.6667 58.6897 178.2821 -64.0208 178.7991 -61.6084 56.0886 -64.1038 55.4887 173.1857 0.2815 179.5868 175.5522 -5.1426 -0.2483 179.6046 -179.5535 0.2995 0.0863 179.9781 -179.7674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.2388999999999 AuxInfo=1/0/N:16,9,7,8,17,15,5,6,13,14,10,11,18,12,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.3,14.3/rA:42SNNCCCCCCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2;s2;s1s4;s3s10;s3s11;s12;s3;s15;s1s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.711415 0.000000 5.737697 2.905437 0.000000 2.846070 1.505629 4.362330 0.000000 3.002925 2.496797 5.217138 1.556506 0.000000 4.026549 2.510557 5.227027 1.559098 2.520713 0.000000 4.534852 3.032889 5.537091 2.564549 1.534644 2.945566 0.000000 5.267315 3.050337 5.552993 2.569593 2.950192 1.532961 2.514155 0.000000 5.344487 3.648397 6.240457 3.014864 2.533134 2.531329 1.533695 1.533805 0.000000 3.588972 1.500481 2.485435 2.519416 2.984849 3.879363 3.659607 4.422901 4.700890 0.000000 4.494669 1.499599 2.484445 2.524563 3.869898 2.978375 4.381660 3.626984 4.662203 2.430148 0.000000 1.748808 2.499778 4.855921 1.515237 2.514820 2.486326 3.885302 3.868330 4.352931 3.032294 3.050205 0.000000 5.098425 2.473143 1.500944 3.842037 4.282074 4.967305 4.550069 5.204749 5.535336 1.542577 2.888777 4.491998 0.000000 5.779053 2.471556 1.500807 3.844575 4.944752 4.291916 5.152022 4.538085 5.499455 2.888736 1.542862 4.504626 2.454557 0.000000 2.546171 3.336694 5.255125 2.604246 3.822802 3.031762 5.101730 4.541856 5.324035 3.949773 3.278586 1.362424 5.251436 4.763149 0.000000 7.188808 4.275816 1.493742 5.769730 6.521476 6.539263 6.632073 6.656466 7.312081 3.817586 3.817021 6.345759 2.457986 2.457893 6.723340 0.000000 2.545943 4.552281 6.162917 3.833908 4.792491 4.401043 6.216139 5.920524 6.565749 4.824335 4.515609 2.355851 6.140851 5.900610 1.447496 7.609574 0.000000 1.741683 4.803912 6.463849 4.022514 4.579923 4.902494 6.101439 6.346343 6.697389 4.760358 5.121077 2.542841 6.161874 6.448934 2.348144 7.910771 1.358718 0.000000 2.768113 2.738615 5.049222 2.207818 1.108249 3.500573 2.163736 3.961679 3.484184 2.618439 4.179431 2.818276 3.916050 5.103328 4.178440 6.315550 4.936421 4.478587 0.000000 2.892359 3.449845 6.231691 2.183408 1.107650 2.786118 2.169447 3.349886 2.797906 3.961902 4.691924 2.682646 5.339262 5.905495 3.891213 7.578240 4.692397 4.387429 1.778104 0.000000 3.957695 3.454772 6.234504 2.177837 2.783036 1.107403 3.351733 2.174595 2.806315 4.684662 3.960565 2.641479 5.913153 5.350645 3.077893 7.589568 4.264629 4.717487 3.803191 2.589491 0.000000 4.476768 2.758712 5.067425 2.204695 3.496208 1.106549 3.957149 2.169020 3.486409 4.181067 2.621333 2.762022 5.131220 3.950245 2.823765 6.349701 4.243404 5.022771 4.368786 3.802084 1.769954 0.000000 4.977472 2.700822 4.774382 2.829087 2.170502 3.351613 1.109778 2.787014 2.171803 3.191129 4.013402 4.242730 3.754674 4.478538 5.425532 5.729348 6.593403 6.529750 2.487710 3.084668 4.030971 4.186898 0.000000 5.004753 4.018727 6.374275 3.518729 2.173255 3.952906 1.104891 3.479367 2.179150 4.390732 5.427065 4.680954 5.232851 6.134386 5.958452 7.400927 6.949500 6.660161 2.475753 2.497131 4.181524 5.005293 1.776242 0.000000 6.113877 4.041442 6.399354 3.523468 3.955261 2.172581 3.479288 1.104944 2.179199 5.468414 4.364308 4.654208 6.196337 5.234633 5.116343 7.440518 6.486714 7.040214 5.008339 4.175516 2.502558 2.485647 3.797186 4.329439 0.000000 5.679359 2.726662 4.797965 2.838872 3.361562 2.169595 2.788674 1.109695 2.171034 4.074949 3.145007 4.231751 4.554381 3.733290 4.888955 5.762188 6.310778 6.771873 4.196416 4.034397 3.088247 2.494153 2.601500 3.796993 1.776165 0.000000 5.372065 4.404472 7.153649 3.442066 2.825933 2.826854 2.178405 2.178465 1.106093 5.433675 5.407230 4.529472 6.434004 6.409018 5.447418 8.302642 6.576021 6.657465 3.817566 2.637902 2.650275 3.821089 3.090775 2.502251 2.500591 3.089984 0.000000 6.398631 4.399721 6.715155 4.014077 3.491887 3.489965 2.176761 2.176831 1.105411 5.400684 5.351202 5.413849 6.005941 5.957858 6.372505 7.620732 7.645414 7.786330 4.319580 3.807913 3.817509 4.323778 2.491331 2.518650 2.520300 2.488452 1.768380 0.000000 3.126808 2.185188 2.752333 2.899462 3.530425 4.313326 4.509801 5.148432 5.518009 1.113032 2.703205 2.824555 2.184106 3.302787 3.527666 4.127815 4.136618 4.020435 3.081413 4.327110 4.994174 4.482677 4.201939 5.214762 6.148940 4.908006 6.129527 6.320378 0.000000 3.439641 2.141478 3.446660 2.693741 2.529718 4.143216 3.174954 4.567055 4.474111 1.111586 3.401672 3.279356 2.178257 3.896265 4.433725 4.627690 5.212099 4.891662 1.842563 3.482466 4.810719 4.694884 2.791600 3.677873 5.664441 4.356428 5.134371 5.152565 1.792729 0.000000 4.963431 2.140996 3.445235 2.702529 4.126043 2.521350 4.500798 3.107659 4.404690 3.401710 1.110921 3.307417 3.897162 2.177870 3.339979 4.626968 4.701190 5.490796 4.687434 4.815624 3.491537 1.863970 4.263459 5.599294 3.619410 2.690986 5.086971 5.063715 3.718725 4.253494 0.000000 4.159866 2.184116 2.746769 2.905770 4.324884 3.504312 5.129449 4.466225 5.486099 2.700137 1.113301 2.846353 3.297308 2.183767 2.734479 4.122833 3.763790 4.453860 4.516106 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4.766141 5.429690 3.028938 3.252748 6.472544 6.870752 5.204986 5.443698 0.000000 7.545544 4.586596 2.177123 6.093921 6.754930 6.666230 6.523725 6.424667 7.011727 4.235323 4.234678 6.927546 2.796965 2.800275 7.629407 1.120588 8.524460 8.582950 6.765779 7.828382 7.757105 6.583003 5.533771 7.291916 7.133912 5.403176 8.084137 7.081820 4.760386 4.887367 4.895461 4.761112 2.644714 3.100214 3.106959 2.647168 7.726142 0.000000 7.395990 4.903945 2.118978 6.375532 7.321374 6.998157 7.437080 7.108232 7.924009 4.599924 4.099143 6.851219 3.408819 2.698408 7.297264 1.105080 7.988978 8.104092 7.296775 8.332108 8.059130 6.696199 6.577722 8.302590 7.790170 6.173178 8.921234 8.190113 4.752017 5.498871 4.764053 4.247969 3.787024 3.667701 2.435235 3.119536 7.391432 1.800277 0.000000 7.116191 4.903373 2.118969 6.382731 6.997118 7.293659 7.058338 7.352268 7.842818 4.101198 4.596059 6.915065 2.699551 3.409362 7.638285 1.105099 8.270177 8.099204 6.744532 8.067007 8.319742 7.251739 6.114611 7.749564 8.199225 6.458662 8.853991 8.078856 4.245667 4.760367 5.500731 4.747655 3.124187 2.435081 3.668003 3.788136 7.947653 1.800096 1.788048 0.000000 3.691644 5.567209 7.188538 4.844927 5.869690 5.200271 7.280815 6.740511 7.524350 6.169131 5.270950 3.412540 7.381183 6.647907 2.239884 8.540283 1.092977 2.181702 6.022484 5.691861 5.016706 4.853119 7.673061 8.020084 7.175276 7.120075 7.503769 8.593384 5.587673 6.693347 5.169009 4.521214 8.114354 7.961473 6.746172 7.413642 2.633842 9.273293 8.593830 9.022476 0.000000 2.511475 5.732193 7.157501 5.106703 5.620149 6.103416 7.153783 7.543194 7.900878 5.709865 5.880828 3.640212 7.002865 7.143611 3.422188 8.503501 2.239360 1.088607 5.276570 5.508383 5.983924 6.165091 7.490453 7.647376 8.269653 7.866716 7.925230 8.969135 4.863899 5.971641 6.244791 5.068476 7.865090 7.245474 7.477704 7.999879 4.401258 9.330648 8.763788 8.677407 2.672637 0.000000 0.4447953 0.3194926 0.2375187 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= 230 231 231 231 232 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12880 NPrTT= 63284 LenC2= 11907 LenP2D= 38210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.80D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 231 231 232 232 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1092.03423540986 -1092.11696802886 -0.082732618996 -1092.43496874324 -0.318000714383 -1092.43789909477 -0.002930351527 -1092.46099048844 -0.023091393675 -1092.46136831408 -0.000377825638 -1092.46141036611 -0.000042052030 -1092.46141961536 -0.000009249251 -1092.46145795052 -0.000038335160 -1092.46145712256 0.000000827962 -1092.46145878189 -0.000001659332 -1092.46145897646 -0.000000194566 -1092.46145903699 -0.000000060533 -1092.46145903906 -0.000000002070 -1092.46145903921 -0.000000000155 -1092.46145903922 -0.000000000008 -1092.46145903921 0.000000000014 -1092.46145904 17 1.088212243915e+03 -5.703101516288e+03 1.950309546724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85371880e-01 2.66361717e-01 -2.49181576e-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 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005778680 0.005573800 0.047712106 0.004369890 -0.009705787 -0.001491735 0.005530550 0.017239576 0.000736053 -0.007837334 0.000797870 -0.000006393 0.000725417 0.003324443 0.003014169 -0.000106094 -0.000083636 -0.003209007 0.003921902 0.003242625 0.005434671 0.003946821 0.003869062 -0.005153527 0.002107880 0.006529813 0.000070599 0.001959901 0.009206700 0.001938658 0.002416992 0.009576068 -0.000076657 0.005326896 0.016928432 -0.001901567 -0.001707003 -0.013340373 -0.001501864 -0.001860196 -0.013224729 0.000392433 -0.004651505 -0.023449339 -0.017391060 -0.006078834 -0.016778685 -0.000706836 0.007600793 0.005868952 -0.028509474 -0.004470359 -0.010220910 0.005399946 -0.004032353 -0.000388554 -0.001524197 0.000535550 -0.000719730 -0.001338384 0.000489367 -0.000526061 0.001705377 -0.003303126 -0.000153439 0.000900942 -0.001540985 -0.000202791 -0.001200545 -0.001364107 0.000252902 0.001778921 -0.001353206 0.000242308 -0.001867982 -0.001298569 -0.000126763 0.001139428 -0.002536152 -0.001512282 -0.000035485 0.000685993 0.001466089 0.000007511 0.000684363 -0.000315354 -0.001956128 0.005102409 -0.001621141 -0.004681480 0.004715262 -0.001283625 0.004070531 0.000962786 -0.000371521 0.002014661 0.000093377 0.004244306 -0.002255898 -0.000436812 0.000296650 -0.001926506 -0.000368942 -0.000028344 0.001819985 0.000061566 0.003901598 0.002622866 0.001805586 0.004037256 -0.006573452 -0.000348446 0.010919917 0.000517360 0.000782580 -0.000030969 -0.002624302 0.000756105 -0.000255617 0.002540838 -0.002127863 -0.007099045 -0.003478696 -0.003381422 -0.006079672 0.005594123 0.047712106 0.007303608 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1092.47243440272 -1092.47245893615 -0.000024533431 -1092.47245897800 -0.000000041854 -1092.47245910222 -0.000000124217 -1092.47245915380 -0.000000051579 -1092.47245916104 -0.000000007243 -1092.47245916135 -0.000000000308 -1092.47245916139 -0.000000000040 -1092.47245916 8 1.087719710268e+03 -5.681299018490e+03 1.939707985519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.106225 -13.985405 -13.981840 -9.946490 -9.925246 -9.920482 -9.911062 -9.910940 -9.908320 -9.907963 -9.905453 -9.904385 -9.899761 -9.890269 -9.889939 -9.883880 -9.883716 -9.882165 -7.707836 -5.729660 -5.724864 -5.719682 -0.852035 -0.819617 -0.790402 -0.741397 -0.687043 -0.684124 -0.666868 -0.657636 -0.641766 -0.626834 -0.572074 -0.570631 -0.541996 -0.539420 -0.498136 -0.494993 -0.485506 -0.469437 -0.451417 -0.436526 -0.409322 -0.407656 -0.404801 -0.403510 -0.388411 -0.383197 -0.370767 -0.370172 -0.357195 -0.353487 -0.345862 -0.338086 -0.328148 -0.326003 -0.324899 -0.321537 -0.316213 -0.310431 -0.300349 -0.295629 -0.289564 -0.286451 -0.285026 -0.269663 -0.262866 -0.250124 -0.218106 -0.200610 -0.160456 -0.156454 -0.042796 0.009455 0.028499 0.048705 0.072195 0.081958 0.093362 0.095848 0.101595 0.105784 0.113033 0.123987 0.127569 0.129620 0.133171 0.134442 0.139145 0.145610 0.150362 0.152758 0.159845 0.163675 0.164042 0.170218 0.175036 0.177933 0.183000 0.187206 0.190276 0.194293 0.198219 0.201118 0.204048 0.216441 0.220410 0.225389 0.227387 0.237537 0.240231 0.242083 0.254054 0.259396 0.266399 0.266586 0.277614 0.283355 0.291725 0.293851 0.304181 0.308531 0.311087 0.313741 0.317273 0.337994 0.340685 0.349036 0.353956 0.360366 0.361641 0.372935 0.376432 0.382885 0.387285 0.391775 0.400115 0.417495 0.425218 0.428207 0.437499 0.445954 0.453301 0.462039 0.466196 0.476761 0.483479 0.488227 0.507482 0.518025 0.527628 0.532200 0.549484 0.551997 0.567308 0.591904 0.600656 0.601184 0.621665 0.640820 0.646114 0.679503 0.695734 0.708466 0.743370 0.771355 0.801869 0.806590 0.814707 0.841613 0.864327 0.872893 0.888345 0.902135 0.916144 0.925654 0.930109 0.937496 0.952173 0.973616 0.981527 1.008209 1.016793 1.017934 1.032205 1.040581 1.050957 1.076321 1.089783 1.101842 1.117387 1.118592 1.148816 1.153925 1.160967 1.165027 1.168917 1.186046 1.189834 1.228204 1.238697 1.247352 1.256170 1.266823 1.293966 1.314892 1.326577 1.401545 1.410813 1.476996 1.485113 1.542293 1.556464 1.607229 5.136739 5.148605 5.295628 7.479063 22.382126 22.485697 22.527757 22.551037 22.589902 22.591217 22.622389 22.627097 22.642155 22.655612 22.693727 22.699010 22.708905 22.728508 22.757170 31.537993 31.588338 191.743533 121.095884 22.048744 22.049432 15.960040 15.954455 15.955673 15.957591 15.957649 15.956878 15.956880 15.957631 15.956147 15.954689 15.956616 15.956639 15.958244 15.958085 15.957745 18.392007 17.453878 17.460145 17.469665 1.638949 1.728491 1.730063 1.401945 1.464191 1.441321 1.630913 1.811027 1.595301 1.563243 1.467831 1.480362 1.413940 1.505155 1.322580 1.491430 1.409437 1.275230 1.130498 1.068419 1.203776 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2.163788 1.990194 2.486608 2.076911 2.268919 2.524124 2.398681 2.245316 2.061848 2.223708 2.239080 1.829229 2.364507 2.766063 2.405976 2.735501 2.837203 2.501902 2.621695 2.715583 2.897094 2.904971 2.946669 2.720347 3.035427 2.781630 2.941671 2.937216 3.021862 2.966715 2.804029 3.032512 2.737995 2.708233 3.006999 2.737641 2.692710 2.765673 2.628122 2.676649 2.655355 2.658328 2.731072 2.714934 2.739013 2.789325 2.631742 2.764665 2.712524 3.099554 2.955502 2.842132 2.892945 2.903049 2.869433 3.125467 2.949071 4.041514 2.977838 4.180681 13.845855 13.876393 13.873746 29.809031 57.405273 57.405146 57.401734 57.413666 57.409906 57.403355 57.408036 57.412365 57.386393 57.388187 57.370304 57.394060 57.390152 57.397043 57.386755 80.073248 80.070287 495.317731 1.087719710268D+03 PT5256S 2017-11-20T18:33:18.000+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 S N N C C C C C C C C C C C C C C C H H H H H 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|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 0.74106 1.22732 0.97817 1.00687 1.08837 0.86608 1.80463 1.79207 1.79873 0.20983 0.21123 0.21025 0.77883 0.62495 0.71039 0.80231 0.37695 0.56303 1.15941 0.83083 0.82081 0.82969 0.89866 1.19685 0.90569 0.10521 0.38883 0.03109 1.15940 0.83090 0.83465 0.72875 0.90082 1.20853 0.90197 0.05309 0.39233 0.04131 1.17443 0.81378 0.72502 0.57732 0.77490 0.85806 0.90152 -0.13936 -0.10966 -0.01777 1.17429 0.81413 0.71997 0.67316 0.90650 0.87310 0.87996 0.24982 0.09586 0.14276 1.17429 0.81412 0.72135 0.65969 0.90742 0.86880 0.88181 0.23713 0.09254 0.14786 1.17428 0.81422 0.72176 0.63754 0.91799 0.85402 0.88691 0.18156 0.06925 0.13763 1.17428 0.81421 0.72128 0.63937 0.92001 0.85460 0.88392 0.18316 0.07746 0.12628 1.17431 0.81426 0.72351 0.62059 0.90216 0.89546 0.85386 0.19421 0.15640 0.06223 1.17430 0.81412 0.72987 0.64709 0.86844 0.93520 0.83897 0.05951 0.20035 0.10856 1.17430 0.81412 0.73040 0.64533 0.87166 0.91583 0.85510 0.04842 0.17840 0.11240 1.17450 0.81380 0.74118 0.65584 0.82686 0.89073 0.82422 0.27401 -0.03166 -0.03324 1.17434 0.81414 0.73124 0.63477 0.87322 0.90252 0.85246 0.07697 0.20608 0.12851 1.17434 0.81414 0.73056 0.63872 0.87224 0.92091 0.83571 0.07674 0.21827 0.11655 1.17435 0.81409 0.74844 0.53764 0.81147 0.89150 0.92447 0.21859 0.03175 0.13253 1.17430 0.81432 0.73522 0.68115 0.79735 0.93004 0.94808 0.09034 0.21652 0.22789 1.17441 0.81419 0.75574 0.46693 0.80427 0.90083 0.90645 0.23833 0.09155 0.01080 1.17443 0.81418 0.75473 0.63820 0.82696 0.87893 0.88961 0.28652 0.16615 0.08571 0.51661 0.27105 0.51235 0.26260 0.51266 0.27090 0.51873 0.29266 0.51341 0.26952 0.51469 0.29578 0.51468 0.29974 0.51140 0.26892 0.51395 0.29657 0.51549 0.28603 0.50965 0.27430 0.51867 0.27227 0.51864 0.28896 0.50985 0.27332 0.50883 0.31168 0.51529 0.27922 0.51530 0.27978 0.50898 0.31187 0.51372 0.24066 0.50873 0.30611 0.51316 0.26493 0.51314 0.26444 0.51198 0.24855 0.50760 0.23318 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 S N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.208934 -0.167070 -0.051769 0.441744 -0.529558 -0.505015 -0.395153 -0.394579 -0.397005 -0.376397 -0.345957 -0.136224 -0.394249 -0.398184 -0.284843 -0.615210 -0.163495 -0.515436 0.212339 0.225049 0.216443 0.188606 0.217069 0.189527 0.185580 0.219683 0.189481 0.198480 0.216056 0.209051 0.192405 0.216827 0.179497 0.205489 0.204926 0.179152 0.245620 0.185165 0.221913 0.222418 0.239466 0.259224 0.00000 1.34042643e-01 2.97607160e-01 -2.98037222e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3407 0.7564 -0.7575 1.1235 -116.0844 -116.4506 -112.6276 2.8117 1.8225 1.6280 -1.0302 -1.3964 2.4266 2.8117 1.8225 1.6280 60.7627 5.1301 -32.2897 -17.9343 15.5148 -12.8925 10.4586 4.8629 -6.7126 -1.7530 -3442.6393 -2496.1463 -959.9437 -231.3916 28.5754 -80.9612 4.9635 39.9793 39.4441 -1001.0452 -713.8394 -582.5958 21.9775 4.8297 -62.8419 0 -1092.4724592 8.829E-9 1.062E-5 -0.7659015,-1.0381971,1.8040985,2.0904451,1.3550035,1.2103904 C01 [X(C15H24N2S1)] 0.1340426 0.2976072 -0.2980372 @ 0.000004666 0.000016449 0.000015678 0.000040409 -0.000008551 -0.000006479 -0.000006964 -0.000013211 0.000006708 -0.000040644 -0.000025681 -0.000014100 0.000003059 0.000014252 0.000009526 0.000015667 -0.000003232 0.000007709 -0.000004178 -0.000004659 0.000000698 -0.000001884 -0.000002180 -0.000011660 -0.000010132 -0.000008181 -0.000001976 -0.000019254 -0.000007668 -0.000003351 -0.000019655 0.000010873 0.000017964 0.000020812 0.000006453 0.000007565 -0.000002313 0.000020675 0.000004760 0.000000400 0.000009578 -0.000013564 -0.000010162 -0.000017993 -0.000006372 0.000011284 0.000019836 0.000003855 0.000018965 0.000019855 0.000004630 -0.000021689 -0.000023850 -0.000035697 0.000002380 -0.000000806 0.000001051 0.000002603 -0.000003640 0.000001790 0.000002928 0.000003005 -0.000006917 0.000001815 -0.000004440 -0.000002060 -0.000003612 0.000000323 -0.000000614 -0.000001668 0.000004556 -0.000007260 0.000000055 0.000001392 -0.000002238 -0.000004429 0.000002655 -0.000003926 0.000003160 -0.000001045 -0.000004025 -0.000001325 0.000001198 -0.000003825 0.000003330 0.000006933 0.000002099 -0.000001425 0.000005713 0.000004390 -0.000002072 -0.000001239 -0.000006115 0.000007333 0.000001001 -0.000003112 -0.000000186 -0.000004599 0.000004166 0.000001667 0.000003874 0.000006490 0.000005452 -0.000001102 -0.000001022 -0.000004026 -0.000009322 -0.000002517 -0.000006314 -0.000003499 0.000007105 -0.000001749 -0.000007362 0.000002556 0.000000876 0.000000485 0.000004132 0.000002740 0.000002208 0.000003121 0.000005972 -0.000010408 0.000008227 0.000008110 0.000011358 0.000012612 240.2388999999999 AuxInfo=1/0/N:16,9,7,8,17,15,5,6,13,14,10,11,18,12,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.3,14.3/rA:42SNNCCCCCCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2;s2;s1s4;s3s10;s3s11;s12;s3;s15;s1s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000210731 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H24N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.2388999999999 0 1 AuxInfo=1/0/N:16,9,7,8,17,15,5,6,13,14,10,11,18,12,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.3,14.3/rA:42SNNCCCCCCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2;s2;s1s4;s3s10;s3s11;s12;s3;s15;s1s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27474.inp" -scrdir="/scratch/" chk=000210731-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 000210731 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 32 14 14 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 31.9720718 14.0030740 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000439 0.000094 0.092545 0.026632 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.230307e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1561.3988804940 236 540 236 72 72 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 42 42 42 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 0 240.2388999999999 AuxInfo=1/0/N:16,9,7,8,17,15,5,6,13,14,10,11,18,12,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.3,14.3/rA:42SNNCCCCCCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2;s2;s1s4;s3s10;s3s11;s12;s3;s15;s1s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.582833 0.000000 5.469373 2.910474 0.000000 2.924770 1.517456 4.396520 0.000000 3.213367 2.527552 5.242618 1.563016 0.000000 4.232290 2.510352 5.237704 1.566620 2.502301 0.000000 4.714933 3.041623 5.464552 2.590719 1.545090 2.965185 0.000000 5.468738 3.019105 5.453840 2.585166 2.953047 1.544935 2.545395 0.000000 5.630745 3.626917 6.118520 3.046388 2.547650 2.553688 1.546435 1.546010 0.000000 3.506808 1.486029 2.484886 2.563702 2.977829 3.880031 3.488032 4.290387 4.525851 0.000000 4.214851 1.487147 2.481007 2.539120 3.894031 3.057200 4.430243 3.695547 4.717468 2.421714 0.000000 1.826684 2.522165 4.951218 1.531801 2.540468 2.527687 3.929846 3.916419 4.426295 3.215667 3.022020 0.000000 4.967393 2.478957 1.479391 3.879816 4.313473 4.931063 4.413602 5.022691 5.328036 1.540241 2.868606 4.638420 0.000000 5.491716 2.482112 1.479611 3.864671 4.991925 4.313278 5.192348 4.525102 5.492548 2.874219 1.539019 4.506925 2.425785 0.000000 2.636118 3.502161 5.632169 2.645301 3.813679 3.017982 5.125625 4.550171 5.334497 4.350076 3.464146 1.390274 5.631786 4.978864 0.000000 6.895999 4.301108 1.473767 5.811284 6.578748 6.545795 6.604979 6.566113 7.209933 3.815122 3.812570 6.423275 2.457960 2.458808 7.064185 0.000000 2.635060 4.635436 6.415838 3.877801 4.841105 4.437861 6.283145 5.969361 6.647915 5.174660 4.532523 2.388735 6.460920 5.958664 1.443240 7.819518 0.000000 1.793898 4.768081 6.421894 4.077548 4.716755 5.024756 6.240520 6.477382 6.902507 4.923381 4.929495 2.580511 6.267315 6.272637 2.364485 7.822075 1.383997 0.000000 2.795086 2.837089 5.178373 2.216545 1.106099 3.489920 2.194934 3.990492 3.512439 2.717527 4.229236 2.792700 4.102852 5.230686 4.164468 6.494864 4.942041 4.509667 0.000000 3.333576 3.459463 6.265206 2.160256 1.107807 2.695678 2.178728 3.295453 2.789360 4.008678 4.686936 2.706849 5.397656 5.919989 3.784632 7.633669 4.722079 4.636409 1.764823 0.000000 4.298670 3.452111 6.263210 2.170213 2.711591 1.107900 3.321689 2.184615 2.808206 4.701898 4.042299 2.697232 5.891961 5.379750 3.007050 7.608044 4.317723 4.938224 3.713899 2.430719 0.000000 4.605347 2.795036 5.148914 2.220605 3.489841 1.105259 3.993142 2.181856 3.508351 4.254687 2.759375 2.786944 5.159400 4.015137 2.821988 6.412789 4.252015 5.078781 4.378790 3.707253 1.770860 0.000000 5.008098 2.713516 4.670120 2.858327 2.182837 3.393828 1.106670 2.837638 2.176367 2.932854 4.072564 4.274462 3.549120 4.539170 5.500567 5.688366 6.661847 6.587608 2.548138 3.094445 4.025188 4.262345 0.000000 5.215282 4.042537 6.321044 3.539650 2.179144 3.958702 1.107697 3.507767 2.191600 4.236627 5.477491 4.715884 5.128792 6.195545 5.951867 7.403510 7.003032 6.816836 2.494822 2.514077 4.123425 5.026050 1.784487 0.000000 6.355995 4.013936 6.302184 3.536957 3.950619 2.178885 3.508212 1.107837 2.191111 5.349437 4.449236 4.703000 6.008053 5.221817 5.097092 7.339582 6.524525 7.191861 5.024577 4.101624 2.519161 2.483193 3.852330 4.352518 0.000000 5.743112 2.669774 4.644188 2.837252 3.369675 2.173110 2.830718 1.106473 2.176995 3.879998 3.193335 4.245835 4.305719 3.699243 4.924319 5.630812 6.335804 6.808442 4.252297 3.991848 3.091690 2.516773 2.674710 3.849748 1.787127 0.000000 5.792280 4.401647 7.072226 3.484218 2.839452 2.844670 2.180560 2.181380 1.110311 5.320419 5.474163 4.629126 6.282374 6.413552 5.428803 8.230710 6.676243 6.953904 3.822252 2.628247 2.648085 3.825827 3.088308 2.486789 2.491809 3.090247 0.000000 6.650784 4.355245 6.519345 4.037313 3.509576 3.513782 2.191766 2.191064 1.107201 5.152993 5.390196 5.477515 5.704157 5.920231 6.387966 7.443913 7.722609 7.973942 4.359844 3.815645 3.831292 4.349460 2.486769 2.552568 2.547513 2.493269 1.781454 0.000000 2.908105 2.168175 2.760057 2.961707 3.485245 4.402433 4.328841 5.103335 5.398045 1.115666 2.718259 3.054583 2.170583 3.298536 4.073332 4.100345 4.613676 4.192561 3.032911 4.368351 5.110986 4.668357 3.930072 5.014914 6.136152 4.794018 6.076900 6.127024 0.000000 3.582389 2.130124 3.420604 2.751226 2.534629 4.108977 2.906743 4.363384 4.210172 1.102214 3.386760 3.528075 2.154369 3.863510 4.832081 4.604179 5.637381 5.231853 2.036292 3.576832 4.794759 4.726847 2.379848 3.434490 5.468097 4.087042 4.951100 4.795685 1.795442 0.000000 4.723022 2.129450 3.421311 2.703926 4.169809 2.620795 4.634078 3.274921 4.561621 3.385879 1.102779 3.204525 3.861401 2.158244 3.341482 4.608108 4.558222 5.231356 4.738989 4.799845 3.584426 1.993624 4.430173 5.731156 3.804074 2.868065 5.232610 5.232318 3.734459 4.233241 0.000000 3.759647 2.163760 2.756575 2.933589 4.322835 3.657286 5.147570 4.587029 5.562967 2.712466 1.114961 2.833919 3.290446 2.171814 3.052494 4.099342 3.838138 4.195449 4.487391 5.019723 4.477230 3.285639 4.874409 6.140389 5.328341 4.228085 6.213765 6.333429 2.530970 3.731051 1.793025 0.000000 5.672404 2.751527 2.159031 4.096956 4.348431 4.920543 4.050947 4.663209 4.851069 2.175880 3.307778 5.150840 1.121860 2.737491 6.194291 2.773413 7.178756 7.064548 4.287408 5.452517 5.910328 5.235510 3.036853 4.728438 5.606169 3.842754 5.886961 5.029852 3.091905 2.449672 4.110710 4.005093 0.000000 5.299922 3.431796 2.113127 4.711260 4.946927 5.901122 5.076731 6.019905 6.163904 2.171768 3.858361 5.323585 1.106737 3.381091 6.361438 2.669915 7.027558 6.641055 4.510154 6.015683 6.802474 6.183344 4.202682 5.626720 7.036739 5.343487 7.089103 6.512063 2.461112 2.488888 4.899849 4.084804 1.803640 0.000000 6.130135 3.434975 2.113241 4.688607 5.950954 4.991070 6.224720 5.291467 6.409604 3.863248 2.171739 5.122275 3.380985 1.106842 5.332052 2.672085 6.208019 6.647550 6.212031 6.813982 6.020764 4.474099 5.617302 7.253436 5.848391 4.487327 7.289929 6.838909 4.092193 4.901948 2.494107 2.465077 3.751384 4.207479 0.000000 6.165766 2.757453 2.159415 4.084663 5.062726 4.264093 4.936540 4.090653 5.044785 3.315355 2.176881 5.028045 2.739296 1.121773 5.572174 2.773082 6.704255 7.071443 5.437885 6.002660 5.370484 4.037655 4.211322 5.932774 4.700466 3.104645 6.037997 5.290668 4.014168 4.113789 2.457721 3.093968 2.572499 3.752242 1.803229 0.000000 3.696400 3.767374 5.874575 2.968308 4.271856 2.775951 5.379636 4.263630 5.281941 4.876847 3.494301 2.181970 6.021692 4.967309 1.092719 7.245969 2.230252 3.386548 4.836298 4.225164 2.759662 2.250091 5.757280 6.285680 4.602152 4.657607 5.360844 6.283891 4.766141 5.429691 3.028938 3.252749 6.472544 6.870752 5.204985 5.443697 0.000000 7.545545 4.586595 2.177122 6.093920 6.754929 6.666230 6.523725 6.424667 7.011727 4.235323 4.234677 6.927546 2.796965 2.800275 7.629407 1.120588 8.524460 8.582950 6.765778 7.828382 7.757104 6.583003 5.533770 7.291915 7.133912 5.403175 8.084136 7.081820 4.760386 4.887367 4.895461 4.761112 2.644714 3.100214 3.106959 2.647168 7.726142 0.000000 7.395991 4.903945 2.118978 6.375532 7.321375 6.998157 7.437081 7.108233 7.924009 4.599925 4.099143 6.851220 3.408820 2.698409 7.297265 1.105080 7.988979 8.104093 7.296775 8.332109 8.059130 6.696200 6.577722 8.302590 7.790171 6.173179 8.921234 8.190113 4.752018 5.498871 4.764053 4.247969 3.787025 3.667701 2.435236 3.119537 7.391432 1.800277 0.000000 7.116191 4.903373 2.118969 6.382730 6.997118 7.293659 7.058339 7.352268 7.842818 4.101199 4.596058 6.915065 2.699552 3.409362 7.638285 1.105099 8.270177 8.099204 6.744532 8.067008 8.319741 7.251739 6.114611 7.749564 8.199226 6.458662 8.853991 8.078856 4.245668 4.760367 5.500731 4.747655 3.124187 2.435081 3.668003 3.788136 7.947653 1.800096 1.788049 0.000000 3.691644 5.567209 7.188538 4.844927 5.869690 5.200272 7.280816 6.740511 7.524351 6.169131 5.270950 3.412539 7.381183 6.647906 2.239884 8.540282 1.092977 2.181702 6.022485 5.691862 5.016706 4.853119 7.673061 8.020084 7.175276 7.120076 7.503770 8.593385 5.587673 6.693348 5.169009 4.521214 8.114353 7.961473 6.746172 7.413642 2.633842 9.273292 8.593830 9.022476 0.000000 2.511475 5.732193 7.157501 5.106703 5.620150 6.103416 7.153783 7.543195 7.900878 5.709865 5.880828 3.640213 7.002865 7.143611 3.422189 8.503501 2.239361 1.088608 5.276571 5.508383 5.983924 6.165092 7.490453 7.647376 8.269654 7.866717 7.925230 8.969136 4.863899 5.971642 6.244792 5.068477 7.865090 7.245474 7.477704 7.999879 4.401258 9.330648 8.763789 8.677407 2.672638 0.000000 C15H24N2S 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 0 240.2388999999999 AuxInfo=1/0/N:16,9,7,8,17,15,5,6,13,14,10,11,18,12,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.3,14.3/rA:42SNNCCCCCCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2;s2;s1s4;s3s10;s3s11;s12;s3;s15;s1s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4447953 0.3194926 0.2375187 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= 12880 NPrTT= 63284 LenC2= 11907 LenP2D= 38210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.80D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 231 231 231 231 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1092.05292465749 -1092.11801175229 -0.065087094799 -1092.44065256861 -0.322640816322 -1092.44347332525 -0.002820756634 -1092.47149063276 -0.028017307512 -1092.47219830415 -0.000707671394 -1092.47224870843 -0.000050404277 -1092.47225747760 -0.000008769172 -1092.47244275600 -0.000185278403 -1092.47244096135 0.000001794658 -1092.47244342430 -0.000002462951 -1092.47244342337 0.000000000927 -1092.47244346275 -0.000000039381 -1092.47244346419 -0.000000001443 -1092.47244346423 -0.000000000035 -1092.47244346420 0.000000000028 -1092.47244346 16 1.087719686031e+03 -5.681298948543e+03 1.939707938553e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907419. IVT= 188950 IEndB= 188950 NGot= 939524096 MDV= 548272586 LenX= 548272586 LenY= 548216449 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= 27966 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730696. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 2.50D+02 8.14D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 7.18D+01 2.46D+00. 126 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 3.15D-01 5.58D-02. 126 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.10D-04 7.82D-04. 58 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 7.74D-09 5.84D-06. 5 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 5.08D-13 7.64D-08. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 3.91D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 570 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.060 -20.488 185.818 5.921 0.885 172.340 307.134 -55.212 308.487 15.354 9.216 347.581 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4097.300S 2017-11-20T18:50:46.000+01:00 -88.10623 -13.98540 -13.98184 -9.94648 -9.92525 -9.92049 -9.91107 -9.91094 -9.90832 -9.90796 -9.90545 -9.90439 -9.89978 -9.89026 -9.88993 -9.88388 -9.88371 -9.88216 -7.70784 -5.72966 -5.72487 -5.71968 -0.85203 -0.81962 -0.79041 -0.74139 -0.68704 -0.68412 -0.66687 -0.65764 -0.64177 -0.62683 -0.57207 -0.57063 -0.54199 -0.53942 -0.49814 -0.49499 -0.48551 -0.46944 -0.45142 -0.43652 -0.40932 -0.40766 -0.40480 -0.40351 -0.38841 -0.38320 -0.37077 -0.37017 -0.35720 -0.35349 -0.34586 -0.33809 -0.32815 -0.32600 -0.32490 -0.32153 -0.31622 -0.31043 -0.30035 -0.29563 -0.28956 -0.28645 -0.28503 -0.26966 -0.26287 -0.25012 -0.21811 -0.20061 -0.16045 -0.15645 -0.04280 0.00945 0.02849 0.04870 0.07220 0.08196 0.09336 0.09584 0.10159 0.10578 0.11303 0.12398 0.12757 0.12962 0.13318 0.13444 0.13914 0.14561 0.15036 0.15275 0.15984 0.16367 0.16404 0.17022 0.17504 0.17793 0.18300 0.18721 0.19028 0.19429 0.19823 0.20112 0.20405 0.21644 0.22040 0.22539 0.22737 0.23754 0.24023 0.24208 0.25405 0.25939 0.26640 0.26658 0.27761 0.28334 0.29173 0.29383 0.30418 0.30853 0.31109 0.31374 0.31727 0.33798 0.34069 0.34903 0.35395 0.36036 0.36164 0.37292 0.37642 0.38288 0.38727 0.39177 0.40010 0.41749 0.42520 0.42819 0.43748 0.44595 0.45330 0.46202 0.46619 0.47675 0.48347 0.48822 0.50747 0.51801 0.52762 0.53219 0.54948 0.55198 0.56730 0.59191 0.60065 0.60117 0.62166 0.64082 0.64611 0.67952 0.69574 0.70844 0.74337 0.77136 0.80189 0.80660 0.81472 0.84161 0.86432 0.87288 0.88835 0.90214 0.91614 0.92566 0.93011 0.93749 0.95217 0.97360 0.98152 1.00820 1.01680 1.01795 1.03220 1.04059 1.05096 1.07632 1.08978 1.10186 1.11739 1.11860 1.14882 1.15392 1.16097 1.16503 1.16892 1.18605 1.18984 1.22821 1.23869 1.24735 1.25617 1.26682 1.29398 1.31489 1.32659 1.40155 1.41082 1.47701 1.48511 1.54230 1.55646 1.60725 5.13673 5.14860 5.29561 7.47904 22.38212 22.48569 22.52775 22.55103 22.58990 22.59121 22.62238 22.62710 22.64215 22.65561 22.69373 22.69901 22.70890 22.72851 22.75716 31.53799 31.58834 191.74353 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 S N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.208967 -0.167022 -0.051712 0.442107 -0.530009 -0.504678 -0.395123 -0.395052 -0.396680 -0.376591 -0.346062 -0.136340 -0.394373 -0.398246 -0.284900 -0.615140 -0.163477 -0.515465 0.212372 0.225110 0.216360 0.188601 0.217084 0.189531 0.185624 0.219756 0.189414 0.198442 0.216095 0.209096 0.192459 0.216891 0.179546 0.205528 0.204908 0.179168 0.245657 0.185147 0.221901 0.222402 0.239462 0.259241 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 S N N C C C C C C C C C C C C C C C 0.208967 -0.167022 -0.051712 0.442107 -0.092526 -0.099716 0.011492 0.010328 -0.008824 0.048600 0.063288 -0.136340 -0.009299 -0.014171 -0.039242 0.014310 0.075985 -0.256224 0.00000 -2.34644357e-01 2.39261643e-01 2.88003548e-01 1.97060044e+02 -2.04877789e+01 1.85818385e+02 5.92144476e+00 8.84747252e-01 1.72340058e+02 -16.5746 -5.3654 -0.0016 -0.0014 -0.0011 13.0200 19.8079 43.3542 62.0635 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3279 43.2956 61.9792 79.3184 124.4225 135.5721 143.9170 205.5674 213.0757 227.3623 251.8667 265.9814 270.3505 291.3365 304.9875 344.8660 355.0053 368.0436 405.1429 415.2095 439.8679 483.5838 497.0554 503.4713 523.0659 567.6998 601.4977 605.3824 661.1253 687.5739 688.4330 752.8509 761.1206 780.5314 796.3889 826.4388 831.5903 852.7929 865.9804 880.2841 903.1997 907.3292 925.8729 938.0182 962.7078 976.0932 1010.5851 1040.4633 1048.9836 1058.1750 1062.8233 1075.6548 1076.8699 1079.5454 1091.7481 1098.9004 1128.7834 1131.4798 1133.6176 1148.6477 1150.0266 1156.5136 1190.8752 1199.9750 1224.1324 1242.1176 1257.2921 1266.3762 1272.8551 1286.9420 1289.7126 1310.9257 1317.4508 1327.8483 1339.2635 1340.1822 1341.5553 1347.8651 1355.4918 1356.6539 1371.6612 1376.0347 1428.9636 1450.8068 1454.4053 1455.8990 1459.1230 1462.2682 1465.2011 1467.8835 1472.5401 1473.5212 1476.0821 1480.7498 1488.3148 1535.3067 2834.8283 2838.8915 2858.1498 2904.4517 2912.5472 2961.3276 2981.3406 2982.9469 2988.5982 2992.9505 3015.6225 3020.0736 3024.1917 3026.4620 3033.4007 3039.9238 3045.1346 3054.4347 3064.3427 3070.7944 3074.1517 3164.7184 3182.5878 3234.5755 4.6910 3.8041 3.4099 3.8997 3.4711 3.9951 2.6605 2.9655 1.7113 1.5700 3.5971 4.1485 2.1587 1.9284 3.1968 2.2327 2.6028 2.4350 2.1407 2.9317 3.2501 2.9170 2.4913 1.8716 3.4678 2.8162 5.7728 4.0249 2.8881 3.7841 1.3008 3.4021 3.0000 1.5024 3.1808 1.6125 2.6225 1.5410 1.8872 2.2002 1.5194 1.8391 1.9265 1.6935 2.7430 2.6173 2.4207 1.9526 1.6169 1.8939 1.6804 1.6572 1.4903 1.3751 1.7097 1.6331 1.8703 2.9515 2.3992 2.4017 2.7078 1.9337 1.6195 1.1323 1.5150 2.2112 1.3135 1.3388 1.2696 1.4521 1.6234 1.3184 1.3682 2.0328 1.3229 1.4294 1.4218 1.4038 1.4063 1.4321 1.3880 1.3818 1.1720 1.0851 1.0783 1.0786 1.0651 1.0821 1.0879 1.0959 1.0962 5.8088 1.1442 1.0548 1.0885 5.3006 1.0707 1.0647 1.0616 1.0698 1.0687 1.0626 1.0600 1.0611 1.0622 1.0635 1.0723 1.0877 1.0899 1.0961 1.0992 1.0998 1.1026 1.1017 1.0885 1.0888 1.1009 1.0890 1.0969 1.1002 0.0010 0.0042 0.0077 0.0145 0.0317 0.0433 0.0325 0.0738 0.0458 0.0478 0.1344 0.1729 0.0930 0.0964 0.1752 0.1564 0.1933 0.1943 0.2070 0.2978 0.3705 0.4019 0.3627 0.2795 0.5590 0.5348 1.2306 0.8691 0.7438 1.0540 0.3632 1.1361 1.0239 0.5393 1.1886 0.6489 1.0685 0.6603 0.8338 1.0045 0.7303 0.8920 0.9730 0.8779 1.4978 1.4692 1.4566 1.2454 1.0483 1.2495 1.1184 1.1297 1.0182 0.9442 1.2006 1.1619 1.4041 2.2263 1.8166 1.8670 2.1100 1.5238 1.3532 0.9606 1.3376 2.0100 1.2234 1.2650 1.2119 1.4170 1.5910 1.3349 1.3992 2.1117 1.3980 1.5126 1.5077 1.5026 1.5224 1.5529 1.5386 1.5415 1.4100 1.3456 1.3439 1.3470 1.3360 1.3632 1.3761 1.3912 1.4004 7.4311 1.4688 1.3626 1.4206 7.3615 5.0694 5.0554 5.1093 5.3170 5.3416 5.4903 5.5514 5.5629 5.5898 5.6130 5.7452 5.8454 5.8729 5.9152 5.9592 5.9883 6.0237 6.0560 6.0223 6.0493 6.1299 6.4260 6.5460 6.7822 0.1924 0.4234 0.0431 0.4039 0.9701 0.1375 0.1129 2.2785 0.3186 0.3571 1.1264 0.2986 0.4474 1.6131 1.3150 20.0298 1.1557 1.1949 1.1845 0.4678 2.6131 0.2368 0.8428 2.1125 9.4542 0.5280 2.2860 3.4477 1.6540 10.0634 97.9804 9.9751 23.7639 1.5539 8.3734 11.7160 6.2152 0.1143 2.2470 1.7633 1.0152 3.1043 1.3628 6.8929 53.6390 14.3312 24.0962 5.9804 1.6516 7.3451 1.5713 2.8714 3.2043 0.8036 16.3313 1.6460 2.9946 16.4816 1.5421 26.8086 28.3181 11.9356 2.2296 0.4127 26.1104 7.9524 7.9934 3.7564 1.2104 10.4616 25.3597 1.8028 2.1126 0.9196 0.2748 0.6347 2.2876 1.9234 1.5303 1.3924 0.3261 5.7547 1.2662 5.7337 0.6575 0.5099 25.9856 9.6259 7.0551 23.7206 15.1879 18.0882 5.2036 9.0320 22.2476 2.2058 56.9254 48.1016 218.5623 31.5441 81.4660 39.7690 27.6039 42.7572 51.1197 17.3093 44.2986 52.6709 66.3783 55.0337 36.4425 8.2447 3.9576 118.1173 42.8390 22.3145 35.7901 9.7049 6.3264 1.3450 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.17 0.14 -0.06 0.00 0.00 0.00 -0.02 0.01 0.06 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 0.03 -0.01 -0.02 -0.05 -0.03 0.00 0.01 -0.02 0.01 -0.04 -0.02 -0.01 0.05 -0.13 0.05 -0.06 0.12 0.07 -0.01 -0.02 -0.02 0.04 -0.11 0.00 -0.06 0.13 0.02 -0.16 -0.15 0.01 -0.02 0.04 0.03 -0.14 -0.13 -0.01 0.03 0.02 -0.05 -0.03 -0.01 -0.02 -0.03 0.00 -0.03 0.03 0.00 -0.06 0.08 0.00 -0.01 -0.04 -0.06 0.02 -0.08 -0.03 -0.01 0.04 -0.01 0.00 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