Gaussian 09 GINC-KIMIK2068 CBGUSER 000070462 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.13379999999995 0 1 AuxInfo=1/0/N:13,14,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:40NNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s7;s8;s3s9;s4s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;s11;s11;s12;s12;s3;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14032.inp" -scrdir="/scratch/" chk=000070462.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000070462 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 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 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 12 12 13 13 13 14 14 14 5 7 27 6 8 28 11 13 33 12 14 34 6 15 16 17 18 9 19 20 10 21 22 11 23 24 12 25 26 29 30 31 32 35 36 37 38 39 40 1.4561 1.4579 1.0196 1.4588 1.4558 1.0196 1.4588 1.4559 1.0197 1.4588 1.4558 1.0196 1.5258 1.0975 1.0974 1.0976 1.0973 1.5302 1.0971 1.097 1.5303 1.0971 1.0969 1.5297 1.0983 1.0982 1.5297 1.0983 1.0983 1.0965 1.0969 1.0969 1.0965 1.0949 1.0949 1.0944 1.0949 1.0949 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 8 11 11 13 12 12 14 1 1 1 6 6 15 2 2 2 5 5 17 1 1 1 9 9 19 2 2 2 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 3 3 3 9 9 29 4 4 4 10 10 31 3 3 3 35 35 36 4 4 4 38 38 39 1 1 1 2 2 2 3 3 3 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 27 27 8 28 28 13 33 33 14 34 34 6 15 16 15 16 16 5 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 9 29 30 29 30 30 10 31 32 31 32 32 35 36 37 36 37 37 38 39 40 39 40 40 110.9076 109.9144 109.6647 110.8769 109.8507 109.6901 110.8658 109.6321 109.276 110.8609 109.643 109.2703 110.1722 110.2557 109.7359 109.4041 109.4282 107.8041 110.1644 110.1171 109.7831 109.4109 109.4828 107.8439 111.9827 110.0283 109.6929 108.8645 108.5998 107.558 111.9787 109.9983 109.7954 108.8118 108.6039 107.5366 112.9645 109.0432 109.207 109.3979 109.2999 106.7365 112.966 108.9987 109.2639 109.487 109.2018 106.7315 110.1858 110.0316 110.3113 109.1671 109.1728 107.9277 110.1837 110.3097 110.0351 109.1648 109.1745 107.9286 111.2466 111.5696 109.4343 109.1107 107.4623 107.8737 111.2504 111.5776 109.4343 109.1079 107.456 107.8702 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 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 7 7 7 27 27 27 5 5 5 27 27 27 8 8 8 28 28 28 6 6 6 28 28 28 13 13 13 33 33 33 11 11 11 33 33 33 14 14 14 34 34 34 12 12 12 34 34 34 1 1 1 15 15 15 16 16 16 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 15 16 6 15 16 9 19 20 9 19 20 5 17 18 5 17 18 10 21 22 10 21 22 9 29 30 9 29 30 35 36 37 35 36 37 10 31 32 10 31 32 38 39 40 38 39 40 2 17 18 2 17 18 2 17 18 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 3 29 30 3 29 30 3 29 30 4 31 32 4 31 32 4 31 32 178.8741 58.0206 -60.5768 57.4385 -63.4151 177.9875 179.5674 -59.2158 58.9162 -58.8503 62.3665 -179.5015 -178.4544 -57.6872 60.9036 -57.0496 63.7176 -177.6916 -179.6861 59.1875 -58.9624 58.8147 -62.3117 179.5385 178.2585 -61.3186 57.6486 57.5237 177.9466 -63.0862 60.7766 -61.3251 179.3705 -178.2779 59.6204 -59.684 178.2475 57.65 -61.3196 57.5158 -63.0818 177.9487 60.7758 -61.3307 179.3643 -178.272 59.6216 -59.6835 179.2509 58.061 -59.927 -59.3867 179.4234 61.4355 58.5171 -62.6729 179.3392 -179.2324 58.9065 -57.3793 58.8816 -62.9795 -179.2653 -57.9487 -179.8099 63.9044 -179.2277 58.8283 -57.4583 -57.4183 -179.3624 64.351 59.3599 -62.5842 -178.8708 -179.31 59.7484 -58.0188 -57.6486 -178.5903 63.6426 58.8892 -62.0525 -179.8196 -179.3077 -58.0249 59.7429 -57.6384 63.6443 -178.5878 58.888 -179.8293 -62.0614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 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 40 40 40 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= 9316 NPrTT= 45522 LenC2= 7088 LenP2D= 22312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.97D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00339 0.00359 0.00367 0.00372 0.00425 0.00446 0.00909 0.00914 0.00915 0.00923 0.00949 0.00952 0.00953 0.02116 0.02392 0.02445 0.02480 0.03526 0.03534 0.04297 0.04305 0.04318 0.04344 0.04367 0.04503 0.04840 0.04871 0.05538 0.05548 0.05554 0.05571 0.05628 0.05686 0.06895 0.06978 0.07590 0.07611 0.08346 0.08359 0.09029 0.09120 0.09133 0.09187 0.09189 0.09201 0.11729 0.11770 0.11854 0.11871 0.12174 0.12212 0.12657 0.12690 0.12710 0.12713 0.12721 0.12786 0.15793 0.15999 0.16000 0.16000 0.16001 0.16212 0.21391 0.21878 0.21891 0.21893 0.21897 0.21917 0.21926 0.22408 0.23060 0.23098 0.23133 0.26936 0.29401 0.29418 0.29448 0.29754 0.30250 0.33026 0.33871 0.33873 0.33883 0.33903 0.33959 0.33967 0.33980 0.34003 0.34008 0.34016 0.34027 0.34030 0.34051 0.34073 0.34184 0.34226 0.34252 0.34252 0.34299 0.34305 0.34577 0.36742 0.37115 0.37154 0.37309 0.37452 0.37489 0.37749 0.40702 0.44375 0.44395 0.44400 0.44524 RFO step: Lambda=-1.58750573D-07. 1 2 3 0.00142742 0.00000145 0.00000000 0.00000313 0.00000306 0.00000306 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 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 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 2.79415 2.79495 1.94790 2.79468 2.79549 1.94799 2.79142 2.78518 1.94440 2.79156 2.78548 1.94438 2.91042 2.11141 2.09776 2.11105 2.09794 2.91168 2.11902 2.09536 2.91113 2.11856 2.09566 2.91162 2.10275 2.08721 2.91113 2.09498 2.09463 2.09582 2.12082 2.12060 2.09595 2.09053 2.11452 2.08731 2.09059 2.11428 2.08731 2.00415 1.94029 1.93638 2.00289 1.93900 1.93357 2.00133 1.94278 1.95699 2.00138 1.94125 1.95657 1.93198 1.98583 1.87889 1.89527 1.90695 1.86253 1.93239 1.98523 1.87929 1.89413 1.90785 1.86263 1.93615 1.96728 1.88224 1.90944 1.90822 1.85803 1.93413 1.96749 1.88261 1.90627 1.91304 1.85820 1.96803 1.90429 1.91042 1.90390 1.90934 1.86500 1.96941 1.89190 1.92244 1.92275 1.88990 1.86470 1.93707 1.88176 1.96678 1.90914 1.90968 1.85689 1.93500 1.96766 1.88185 1.90762 1.91252 1.85693 1.91000 1.99848 1.91549 1.87270 1.87563 1.88737 1.91018 1.99826 1.91545 1.87275 1.87590 1.88714 -3.07797 1.06532 -0.99481 0.98891 -1.15098 3.07207 3.13301 -1.00210 1.04379 -0.93188 1.21619 -3.02110 3.08471 -1.06022 0.99996 -0.98821 1.15005 -3.07296 -3.14110 0.99951 -1.04695 0.92904 -1.21355 3.02318 -3.12411 -1.03352 1.01037 0.91429 3.00488 -1.23441 1.11389 -0.98901 -3.11505 -2.93166 1.24864 -0.87741 -3.12340 1.01466 -1.02985 0.91691 -1.22821 3.01047 1.11434 -0.98861 -3.11418 -2.93368 1.24655 -0.87902 3.13927 0.94880 -1.07643 -0.95215 3.14057 1.11534 1.07310 -1.11738 3.14058 3.13104 1.01269 -1.02250 0.94997 -1.16838 3.07961 -1.07852 3.08631 1.05112 -3.13056 1.01817 -1.01629 -0.95286 -3.08733 1.16140 1.07675 -1.05771 -3.09217 -3.13711 1.07191 -0.95587 -1.01853 -3.09270 1.16271 1.01582 -1.05835 -3.08612 -3.13660 -0.95713 1.07144 -1.01954 1.15993 -3.09469 1.01393 -3.08978 -1.06122 0.00003 -0.00001 0.00002 0.00006 -0.00002 0.00002 -0.00002 0.00004 0.00001 -0.00003 0.00005 0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00000 0.00002 -0.00006 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00007 0.00004 0.00001 0.00000 0.00004 -0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00009 -0.00016 -0.00005 -0.00001 -0.00016 -0.00003 -0.00015 -0.00003 -0.00004 -0.00014 -0.00001 -0.00004 0.00012 0.00010 -0.00013 0.00011 -0.00014 0.00007 0.00006 -0.00008 0.00008 0.00007 -0.00008 0.00008 0.00003 0.00010 0.00009 0.00006 0.00005 -0.00011 0.00005 0.00005 -0.00011 -0.00008 0.00005 0.00009 -0.00008 0.00006 0.00008 -0.00014 -0.00012 -0.00012 -0.00024 -0.00015 -0.00010 0.00000 -0.00006 -0.00025 -0.00003 -0.00008 -0.00024 0.00001 -0.00012 0.00021 -0.00006 -0.00006 0.00002 0.00002 -0.00012 0.00013 0.00000 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-0.00017 -0.00002 -0.00034 -0.00026 -0.00012 -0.00048 -0.00040 -0.00026 -0.00099 -0.00121 -0.00117 -0.00085 -0.00107 -0.00102 -0.00100 -0.00123 -0.00118 0.00033 0.00015 0.00009 0.00046 0.00028 0.00022 0.00028 0.00010 0.00004 0.00017 0.00010 0.00010 0.00020 0.00008 0.00009 0.00002 0.00009 0.00005 0.00000 0.00010 0.00006 -0.00007 -0.00002 0.00002 -0.00007 0.00004 -0.00007 0.00002 0.00002 -0.00008 0.00002 0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00011 -0.00021 -0.00003 -0.00011 -0.00010 -0.00002 -0.00009 -0.00010 0.00008 -0.00007 -0.00007 0.00007 -0.00008 0.00015 -0.00005 -0.00005 0.00000 0.00003 -0.00010 0.00002 -0.00004 -0.00002 0.00005 0.00010 0.00004 0.00008 0.00000 -0.00004 -0.00006 -0.00002 0.00006 0.00015 -0.00005 -0.00008 -0.00009 0.00000 -0.00017 0.00001 -0.00003 -0.00001 -0.00002 0.00024 -0.00020 0.00002 0.00007 -0.00003 0.00003 0.00013 0.00008 -0.00003 -0.00002 -0.00007 0.00003 0.00000 0.00007 0.00007 -0.00012 -0.00003 -0.00002 0.00003 -0.00003 -0.00001 -0.00001 -0.00004 0.00007 0.00004 -0.00004 -0.00001 -0.00004 -0.00003 0.00007 0.00006 0.00045 0.00047 0.00037 0.00077 0.00079 0.00069 -0.00005 -0.00002 0.00001 -0.00046 -0.00043 -0.00040 -0.00039 -0.00048 -0.00037 -0.00059 -0.00069 -0.00057 0.00040 0.00035 0.00029 0.00064 0.00059 0.00054 -0.00075 -0.00081 -0.00083 -0.00069 -0.00075 -0.00078 0.00099 0.00108 0.00105 0.00084 0.00093 0.00090 -0.00023 -0.00029 -0.00029 -0.00021 -0.00027 -0.00027 0.00087 0.00094 0.00090 0.00078 0.00085 0.00081 0.00024 0.00030 0.00017 0.00034 0.00040 0.00027 0.00035 0.00041 0.00028 0.00055 0.00068 0.00039 0.00045 0.00058 0.00029 0.00054 0.00066 0.00038 -0.00017 -0.00001 -0.00022 0.00001 0.00016 -0.00004 -0.00009 0.00006 -0.00014 -0.00002 0.00002 0.00003 -0.00013 -0.00009 -0.00007 0.00015 0.00018 0.00020 0.00025 0.00036 0.00037 0.00012 0.00023 0.00024 0.00027 0.00039 0.00039 0.00008 -0.00006 0.00005 0.00019 -0.00008 0.00006 -0.00013 0.00007 0.00001 -0.00014 0.00009 0.00002 0.00005 0.00008 -0.00011 0.00004 -0.00010 0.00000 0.00008 -0.00007 0.00001 0.00008 -0.00006 0.00008 -0.00001 0.00009 0.00008 0.00006 0.00003 -0.00009 0.00005 0.00007 -0.00011 -0.00007 0.00006 0.00008 -0.00007 0.00005 0.00007 -0.00024 -0.00032 -0.00014 -0.00034 -0.00024 -0.00012 -0.00008 -0.00014 -0.00015 -0.00009 -0.00013 -0.00015 -0.00007 0.00003 0.00016 -0.00011 -0.00005 0.00005 -0.00007 -0.00010 0.00010 -0.00003 -0.00004 0.00015 0.00012 0.00006 0.00025 -0.00026 -0.00027 0.00008 0.00018 0.00015 0.00019 -0.00032 -0.00029 0.00009 -0.00025 0.00013 0.00002 0.00006 -0.00001 0.00007 -0.00035 0.00028 0.00003 -0.00015 0.00031 -0.00009 0.00005 0.00028 -0.00004 -0.00030 -0.00015 0.00016 0.00006 0.00008 0.00014 -0.00030 -0.00016 0.00017 0.00034 -0.00005 0.00009 0.00012 -0.00017 -0.00034 0.00032 -0.00006 0.00008 0.00014 -0.00016 -0.00032 0.00053 0.00072 0.00053 0.00122 0.00140 0.00121 -0.00017 -0.00038 -0.00008 -0.00095 -0.00115 -0.00085 -0.00045 -0.00062 -0.00043 -0.00110 -0.00127 -0.00108 0.00005 0.00023 -0.00009 0.00076 0.00095 0.00063 -0.00125 -0.00141 -0.00106 -0.00084 -0.00100 -0.00066 0.00194 0.00158 0.00199 0.00154 0.00117 0.00159 -0.00072 -0.00044 -0.00078 -0.00032 -0.00003 -0.00038 0.00175 0.00139 0.00179 0.00136 0.00099 0.00139 0.00002 0.00022 0.00008 -0.00007 0.00013 -0.00002 -0.00010 0.00010 -0.00004 0.00163 0.00163 0.00146 0.00165 0.00165 0.00148 0.00185 0.00185 0.00168 -0.00041 -0.00018 -0.00024 -0.00034 -0.00010 -0.00016 -0.00057 -0.00034 -0.00040 -0.00101 -0.00120 -0.00114 -0.00098 -0.00116 -0.00110 -0.00086 -0.00104 -0.00098 0.00058 0.00051 0.00046 0.00058 0.00051 0.00046 0.00056 0.00049 0.00044 2.79423 2.79489 1.94795 2.79486 2.79541 1.94804 2.79129 2.78525 1.94441 2.79142 2.78557 1.94441 2.91047 2.11149 2.09764 2.11109 2.09785 2.91168 2.11910 2.09529 2.91114 2.11865 2.09560 2.91170 2.10274 2.08731 2.91121 2.09504 2.09466 2.09572 2.12087 2.12067 2.09585 2.09046 2.11458 2.08738 2.09051 2.11433 2.08738 2.00391 1.93997 1.93623 2.00255 1.93876 1.93345 2.00125 1.94264 1.95684 2.00129 1.94113 1.95642 1.93191 1.98586 1.87905 1.89516 1.90689 1.86258 1.93232 1.98512 1.87939 1.89410 1.90782 1.86278 1.93627 1.96735 1.88250 1.90918 1.90796 1.85811 1.93431 1.96763 1.88281 1.90595 1.91275 1.85829 1.96778 1.90442 1.91044 1.90396 1.90933 1.86507 1.96905 1.89218 1.92247 1.92259 1.89020 1.86460 1.93712 1.88204 1.96674 1.90885 1.90953 1.85705 1.93507 1.96774 1.88199 1.90732 1.91237 1.85710 1.91033 1.99842 1.91557 1.87282 1.87547 1.88703 1.91050 1.99820 1.91552 1.87289 1.87574 1.88682 -3.07744 1.06604 -0.99429 0.99013 -1.14958 3.07328 3.13284 -1.00248 1.04371 -0.93282 1.21504 -3.02195 3.08426 -1.06084 0.99954 -0.98931 1.14878 -3.07403 -3.14105 0.99974 -1.04703 0.92979 -1.21260 3.02381 -3.12536 -1.03493 1.00930 0.91345 3.00387 -1.23507 1.11583 -0.98743 -3.11306 -2.93012 1.24981 -0.87582 -3.12413 1.01423 -1.03063 0.91659 -1.22824 3.01009 1.11610 -0.98722 -3.11239 -2.93232 1.24755 -0.87762 3.13929 0.94902 -1.07636 -0.95221 3.14070 1.11532 1.07300 -1.11728 3.14053 3.13267 1.01432 -1.02104 0.95162 -1.16673 3.08109 -1.07667 3.08816 1.05280 -3.13097 1.01799 -1.01653 -0.95320 -3.08743 1.16123 1.07618 -1.05805 -3.09257 -3.13812 1.07071 -0.95700 -1.01951 -3.09386 1.16161 1.01496 -1.05939 -3.08710 -3.13602 -0.95662 1.07190 -1.01897 1.16044 -3.09423 1.01449 -3.08930 -1.06078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000016 0.005166 0.001428 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.961288e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 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 12 12 13 13 13 14 14 14 5 7 27 6 8 28 11 13 33 12 14 34 6 15 16 17 18 9 19 20 10 21 22 11 23 24 12 25 26 29 30 31 32 35 36 37 38 39 40 1.4786 1.479 1.0308 1.4789 1.4793 1.0308 1.4772 1.4739 1.0289 1.4772 1.474 1.0289 1.5401 1.1173 1.1101 1.1171 1.1102 1.5408 1.1213 1.1088 1.5405 1.1211 1.109 1.5408 1.1127 1.1045 1.5405 1.1086 1.1084 1.1091 1.1223 1.1222 1.1091 1.1063 1.119 1.1046 1.1063 1.1188 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 6 6 8 11 11 13 12 12 14 1 1 1 6 6 15 2 2 2 5 5 17 1 1 1 9 9 19 2 2 2 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 3 3 3 9 9 29 4 4 4 10 10 31 3 3 3 35 35 36 4 4 4 38 38 39 1 1 1 2 2 2 3 3 3 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 27 27 8 28 28 13 33 33 14 34 34 6 15 16 15 16 16 5 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 9 29 30 29 30 30 10 31 32 31 32 32 35 36 37 36 37 37 38 39 40 39 40 40 114.8293 111.1705 110.9462 114.757 111.0966 110.7853 114.6675 111.3134 112.1275 114.6707 111.2257 112.1035 110.6942 113.7798 107.6524 108.5911 109.26 106.7149 110.7178 113.7451 107.6756 108.5255 109.312 106.721 110.9331 112.7169 107.8446 109.4027 109.3331 106.4573 110.8176 112.7287 107.8659 109.2213 109.6089 106.467 112.76 109.1078 109.4593 109.0852 109.3972 106.8566 112.8386 108.3982 110.1478 110.1652 108.2831 106.8393 110.9859 107.8169 112.688 109.3858 109.4167 106.3919 110.8675 112.7388 107.822 109.2986 109.5796 106.3942 109.4347 114.5043 109.7493 107.2976 107.4659 108.1382 109.4453 114.4921 109.7471 107.3007 107.4813 108.1252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 27 27 27 5 5 5 27 27 27 8 8 8 28 28 28 6 6 6 28 28 28 13 13 13 33 33 33 11 11 11 33 33 33 14 14 14 34 34 34 12 12 12 34 34 34 1 1 1 15 15 15 16 16 16 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 6 15 16 6 15 16 9 19 20 9 19 20 5 17 18 5 17 18 10 21 22 10 21 22 9 29 30 9 29 30 35 36 37 35 36 37 10 31 32 10 31 32 38 39 40 38 39 40 2 17 18 2 17 18 2 17 18 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 3 29 30 3 29 30 3 29 30 4 31 32 4 31 32 4 31 -176.3549 61.0385 -56.9986 56.6604 -65.9462 176.0167 179.5083 -57.4164 59.8047 -53.3925 69.6828 -173.0961 176.7409 -60.746 57.2935 -56.6201 65.893 -176.0675 -179.9715 57.2674 -59.9857 53.2298 -69.5312 173.2156 -178.9983 -59.2166 57.8898 52.3851 172.1668 -70.7268 63.8209 -56.6658 -178.4792 -167.9715 71.5417 -50.2716 -178.9579 58.1359 -59.0059 52.535 -70.3712 172.487 63.8472 -56.643 -178.4292 -168.0875 71.4223 -50.3639 179.8669 54.362 -61.675 -54.5539 179.9411 63.9041 61.4838 -64.0211 179.9419 179.3954 58.0227 -58.585 54.4292 -66.9435 176.4488 -61.7947 176.8326 60.2249 -179.3677 58.3367 -58.2293 -54.5951 -176.8907 66.5432 61.6933 -60.6023 -177.1684 -179.7431 61.4158 -54.7671 -58.3576 -177.1987 66.6184 58.2023 -60.6388 -176.8217 -179.7138 -54.8394 61.389 -58.4154 66.459 -177.3126 58.094 -177.0315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13379999999995 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.15935 0.83095 0.83767 0.75911 0.90644 1.01157 1.14011 0.06547 0.22598 0.30790 1.15934 0.83095 0.83747 0.75882 0.90627 1.01302 1.13888 0.06621 0.22868 0.30802 1.15937 0.83096 0.84112 0.74505 0.90055 1.00946 1.13952 0.06006 0.23912 0.33202 1.15937 0.83096 0.84102 0.74450 0.90056 1.01176 1.13756 0.06041 0.24299 0.32975 1.17428 0.81418 0.73271 0.61096 0.82935 0.87779 0.94988 0.04480 0.12444 0.24048 1.17428 0.81418 0.73271 0.61164 0.82870 0.87737 0.94974 0.04537 0.12495 0.23891 1.17428 0.81424 0.73202 0.60434 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0.28880 0.51781 0.25325 -0.0220 0.0137 -2.2576 2.2578 -84.2150 -92.6021 -88.8833 10.7695 3.7422 -4.0271 4.3518 -4.0353 -0.3165 10.7695 3.7422 -4.0271 -0.0291 0.0338 2.1704 -0.3144 0.3370 -104.1532 0.1241 0.0834 -1.8957 30.5594 -13090.9568 -293.0614 -165.8805 262.0580 -14.4083 -56.9005 -2.5899 -4.9893 -0.6846 -2419.8223 -2326.3484 -66.9137 -13.3508 1.4391 -6.5301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13379999999995 AuxInfo=1/0/N:13,14,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:40NNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s7;s8;s3s9;s4s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;s11;s11;s12;s12;s3;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.786775 0.000000 4.975107 8.743155 0.000000 8.740171 4.971469 13.709836 0.000000 1.478603 2.484070 6.301718 7.446425 0.000000 2.483491 1.478878 7.449349 6.299160 1.540129 0.000000 1.479023 4.973724 3.866113 9.937940 2.492066 3.837701 0.000000 4.972950 1.479311 9.940551 3.865304 3.838014 2.491535 6.285243 0.000000 2.487960 6.261195 2.487195 11.224504 3.841694 4.964486 1.540796 7.455922 0.000000 6.259709 2.486227 11.226091 2.485274 4.963785 3.840102 7.455471 1.540505 8.741713 0.000000 3.867281 7.534829 1.477156 12.502503 5.056579 6.338073 2.566099 8.815771 1.540762 10.018955 0.000000 7.534757 3.866702 12.505818 1.477229 6.338500 5.056608 8.816253 2.566812 10.020166 1.540504 11.362773 0.000000 6.295643 10.009837 1.473856 14.980200 7.536350 8.777472 5.048839 11.265346 3.835023 12.495547 2.484248 13.821720 0.000000 10.009611 6.293685 14.983257 1.474012 8.776924 7.536093 11.265006 5.049614 12.496595 3.833778 13.820939 2.484486 16.287614 0.000000 2.183335 2.681395 6.614182 7.420890 1.117312 2.172006 2.832235 4.066786 4.252129 4.996198 5.303253 6.425068 7.762860 8.793192 0.000000 2.100956 2.744056 6.480421 7.528796 1.110084 2.175356 2.703616 4.147816 4.122059 5.094450 5.167832 6.524087 7.622207 8.896096 1.787212 0.000000 2.678161 2.183007 7.417984 6.608543 2.171004 1.117120 4.061821 2.828597 4.990152 4.246092 6.417865 5.298519 8.783160 7.754021 3.091150 2.522080 0.000000 2.745838 2.101570 7.538072 6.482313 2.176104 1.110185 4.151099 2.705422 5.100997 4.124773 6.530227 5.173044 8.908417 7.632670 2.523191 3.091990 1.787208 0.000000 2.173901 5.194025 4.146517 10.067118 2.791324 4.233103 1.121336 6.560805 2.186181 7.615795 2.772368 9.025632 5.161645 11.431200 2.670367 3.081671 4.707486 4.451537 0.000000 2.102873 5.094393 4.180972 9.980382 2.728035 4.117197 1.108817 6.458319 2.175945 7.525400 2.824532 8.928532 5.211433 11.335715 3.170792 2.466214 4.233460 4.681268 1.786437 0.000000 5.188828 2.174111 10.061604 4.147109 4.230281 2.789427 6.554426 1.121096 7.608250 2.183384 9.016502 2.771726 11.419517 5.156316 4.709286 4.445087 2.664842 3.082789 7.001042 6.667650 0.000000 5.097713 2.103514 9.991311 4.182355 4.120415 2.729005 6.463875 1.108975 7.533148 2.179367 8.936423 2.829044 11.349074 5.223126 4.241153 4.680993 3.168364 2.469613 6.679886 6.815171 1.786482 0.000000 2.719771 6.420928 2.721898 11.316767 4.116927 5.067854 2.175933 7.515113 1.112729 8.857333 2.175609 10.066765 4.115524 12.543812 4.422787 4.653195 5.162149 4.958484 2.557412 3.091862 7.705571 7.427611 0.000000 2.726337 6.396846 2.722198 11.299127 4.117958 5.041159 2.174364 7.495183 1.104505 8.838177 2.173535 10.047550 4.106712 12.522636 4.767287 4.297917 4.818943 5.244640 3.099356 2.505290 7.483288 7.625227 1.780694 0.000000 6.380817 2.707253 11.289606 2.735064 5.024424 4.100408 7.481648 2.163382 8.826765 1.108614 10.035549 2.186241 12.514178 4.130663 4.807779 5.223628 4.748500 4.284025 7.477237 7.605558 3.091346 2.497657 8.900843 9.058498 0.000000 6.432234 2.733586 11.327259 2.703121 5.081127 4.129647 7.526372 2.185882 8.867361 1.108432 10.074638 2.161742 12.547528 4.086373 5.180520 4.967017 4.431785 4.667162 7.723557 7.432289 2.564552 3.100040 9.117648 8.923169 1.780336 0.000000 1.030786 4.060981 5.045727 8.885847 2.085580 2.685899 2.083281 5.079720 2.663817 6.444110 4.113046 7.621014 6.424594 10.095746 2.542556 2.976019 2.946816 2.511292 2.550699 2.973625 5.326669 4.979109 2.453225 2.969596 6.524517 6.781848 0.000000 4.058605 1.030829 8.882895 5.038514 2.685235 2.084977 5.077082 2.081648 6.440458 2.658077 7.615194 4.107898 10.085774 6.412628 2.949607 2.507957 2.540872 2.976004 5.328503 4.972245 2.547859 2.973009 6.766881 6.535519 2.950470 2.465515 4.555139 0.000000 4.183187 7.665023 2.101079 12.590928 5.220982 6.558141 2.822370 8.991362 2.176775 10.124028 1.109058 11.503951 2.715504 13.933961 5.533448 5.092810 6.574417 6.923994 3.123108 2.627394 9.150538 9.243546 3.092438 2.507971 10.180165 10.057827 4.661102 7.596293 0.000000 4.148497 7.635396 2.172645 12.554178 5.169389 6.541514 2.775552 8.966491 2.187044 10.089288 1.122289 11.475704 2.787129 13.904963 5.175583 5.336436 6.804399 6.681755 2.508246 3.132064 9.300063 9.045990 2.555493 3.099874 9.982117 10.174200 4.334960 7.739536 1.786633 0.000000 7.620092 4.153495 12.550528 2.173242 6.525343 5.172416 8.956512 2.775269 10.081344 2.185193 11.467653 1.122171 13.899547 2.789897 6.565490 6.888712 5.462357 5.045564 9.136918 9.202597 3.044995 2.576804 10.003813 10.137607 2.566048 3.091822 7.553869 4.635452 11.713728 11.558741 0.000000 7.684687 4.180124 12.605900 2.101262 6.579638 5.221537 9.006201 2.826209 10.138376 2.179104 11.516242 1.109130 13.946037 2.714193 6.844229 6.696949 5.227193 5.411636 9.344672 9.065356 2.570200 3.212827 10.224815 10.044370 3.100268 2.496785 7.806917 4.336683 11.616582 11.733674 1.786623 0.000000 5.043572 8.813694 1.028934 13.743571 6.429144 7.469296 4.114154 9.938346 2.660670 11.273421 2.084602 12.498375 2.091266 14.979193 6.703269 6.774023 7.467214 7.406117 4.342480 4.659629 10.075352 9.875665 2.454742 2.955019 11.317455 11.473392 4.902036 9.069727 2.972754 2.559789 12.450957 12.619606 0.000000 8.796684 5.042290 13.734895 1.028923 7.451581 6.426312 9.925576 4.111384 11.262319 2.658023 12.486210 2.083619 14.967784 2.091115 7.272259 7.564962 6.895703 6.570301 9.939592 9.996149 4.633187 4.347182 11.333874 11.436044 2.469429 2.941160 8.926899 5.134119 12.596355 12.445742 2.557047 2.972469 13.761033 0.000000 6.540578 10.159727 2.116858 15.106036 7.700812 8.983935 5.238240 11.450396 4.172545 12.631716 2.774624 13.986220 1.106261 16.432977 7.981982 7.626666 8.936865 9.244753 5.422437 5.164319 11.566833 11.638025 4.699422 4.318053 12.686834 12.586888 6.830169 10.124866 2.540434 3.182545 14.149807 14.072696 2.985396 15.115569 0.000000 6.597877 10.223553 2.189143 15.167647 7.744077 9.060077 5.276850 11.523589 4.240048 12.693741 2.803872 14.058009 1.118957 16.504423 7.811365 7.862588 9.197953 9.157100 5.147621 5.492230 11.780807 11.577575 4.434861 4.752260 12.614956 12.765832 6.696786 10.313862 3.112176 2.640521 14.119820 14.266499 2.595901 15.079513 1.792204 0.000000 7.094549 10.859022 2.119547 15.827461 8.408583 9.568426 5.948445 12.059417 4.606668 13.343154 3.426649 14.625001 1.104555 17.102746 8.677934 8.544691 9.513942 9.636769 6.119788 6.168194 12.165630 12.096927 4.738300 4.742442 13.393044 13.429799 7.134022 10.978031 3.720658 3.787700 14.660876 14.715806 2.390876 15.843494 1.782512 1.800454 0.000000 10.173539 6.535709 15.117606 2.117149 8.997761 7.699838 11.460092 5.240134 12.642214 4.171818 13.994213 2.775245 16.441153 1.106290 9.146312 9.061087 7.759600 7.855919 11.728345 11.483727 5.108818 5.503938 12.726537 12.571902 4.712147 4.296122 10.293199 6.595913 14.069153 14.163736 3.186606 2.539500 15.135275 2.985575 16.550699 16.728851 17.231142 0.000000 10.214343 6.601067 15.167392 2.189033 9.050038 7.747459 11.517623 5.278267 12.689902 4.239163 14.053210 2.803709 16.501772 1.118827 9.035748 9.298486 7.993696 7.683422 11.663940 11.691223 5.416241 5.216215 12.639417 12.735476 4.452309 4.734996 10.187648 6.882063 14.250624 14.121392 2.643355 3.109346 15.087593 2.594729 16.718180 16.707012 17.281860 1.792157 0.000000 10.856433 7.091089 15.827870 2.119657 9.565400 8.406742 12.056727 5.948329 13.341950 4.604868 14.621654 3.426833 17.099756 1.104557 9.515069 9.628086 8.674923 8.546259 12.170168 12.086138 6.124026 6.168160 13.419650 13.403631 4.752994 4.721212 10.981063 7.128189 14.701577 14.663097 3.789686 3.720048 15.852150 2.391143 17.220152 17.281098 17.945911 1.782713 1.800201 0.000000 6.6302200 0.0959751 0.0952687 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= 175 176 176 176 176 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 9316 NPrTT= 45522 LenC2= 6996 LenP2D= 22064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.33D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 174 175 175 175 175 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -614.403464089318 -614.511238486988 -0.107774397670 -614.741717899854 -0.230479412867 -614.744892529288 -0.003174629434 -614.748684439020 -0.003791909731 -614.748691199252 -0.000006760232 -614.748694846878 -0.000003647626 -614.749129496511 -0.000434649633 -614.749129586622 -0.000000090111 -614.749129616056 -0.000000029435 -614.749129633296 -0.000000017239 -614.749129633654 -0.000000000359 -614.749129633684 -0.000000000030 -614.749129633674 0.000000000010 -614.749129634 14 6.125288080833e+02 -3.144704838730e+03 1.059867904512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378614. IVT= 131526 IEndB= 131526 NGot= 402653184 MDV= 230869003 LenX= 230869003 LenY= 230831698 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.66001219e-03 5.40728968e-03 -8.88213638e-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 7 7 7 7 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 -0.003764160 0.004644556 0.013362313 0.001576568 -0.004605451 -0.013834257 -0.001359765 0.002306439 0.011260846 0.001267652 -0.002429413 0.011322092 0.007789757 0.007639035 -0.002278010 -0.006428787 -0.008467192 0.002596351 -0.012470910 0.005706367 0.001065576 0.013394394 -0.005101690 -0.002397952 0.002879908 -0.001299914 0.004696080 -0.002813741 0.001411072 0.000396271 0.012206583 0.009379507 -0.000135327 -0.012213208 -0.009411205 0.001904194 -0.010169612 0.006729095 0.001186081 0.010253468 -0.006749023 0.001248065 0.005444752 -0.011108654 -0.007905967 -0.001492211 -0.003617743 0.005927395 -0.005575362 0.010954745 0.007679536 0.001652863 0.003648245 -0.006028048 -0.003003056 -0.012980020 -0.009956050 0.002374485 -0.003826420 0.005572107 0.003413877 0.012693742 0.009931308 -0.002736731 0.004254720 -0.005684239 -0.000557050 0.005517314 -0.006955567 -0.000259949 0.002493104 0.003414036 -0.001278423 -0.004043676 -0.005252307 0.002062121 -0.004044559 0.005008214 0.000093638 0.008762303 -0.006029453 -0.000089572 -0.008600929 0.006050148 -0.002392185 -0.003478740 0.005644001 0.002510053 -0.013437814 -0.010010435 -0.002945022 0.013161437 -0.009914877 0.002798412 0.003807007 0.005656237 0.001883181 0.009591713 -0.004712823 -0.002001122 -0.009549861 -0.004833858 0.000963721 -0.003528407 0.004660960 -0.004679324 -0.012831611 -0.009217543 -0.006827290 0.003212884 0.000511614 -0.000980792 0.003520428 0.004693493 0.004671749 0.012869438 -0.009102746 0.006801090 -0.003190826 0.000462541 0.013834257 0.006706832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -614.763898306738 -614.763924275260 -0.000025968523 -614.763923928252 0.000000347009 -614.763924521183 -0.000000592931 -614.763924525865 -0.000000004682 -614.763924526610 -0.000000000746 -614.763924526638 -0.000000000028 -614.763924526647 -0.000000000009 -614.763924527 8 6.115216341657e+02 -3.117391697037e+03 1.046926230298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378614. IVT= 131526 IEndB= 131526 NGot= 402653184 MDV= 230869003 LenX= 230869003 LenY= 230831698 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.973079 -13.973051 -13.972764 -13.972667 -9.913177 -9.913005 -9.912887 -9.912799 -9.910929 -9.910759 -9.905761 -9.905728 -9.886761 -9.886383 -0.822566 -0.812838 -0.810801 -0.804878 -0.699155 -0.685611 -0.644397 -0.610104 -0.591686 -0.560003 -0.550230 -0.540283 -0.526553 -0.520816 -0.435078 -0.433623 -0.427072 -0.423700 -0.410945 -0.399969 -0.395936 -0.391398 -0.380837 -0.372868 -0.367631 -0.356445 -0.353186 -0.344248 -0.332924 -0.323216 -0.319635 -0.313095 -0.302502 -0.300479 -0.299874 -0.298119 -0.283442 -0.280975 -0.278443 -0.166521 -0.160485 -0.158909 -0.155377 0.060535 0.068752 0.071191 0.078992 0.093317 0.096177 0.099404 0.109439 0.113196 0.119713 0.122981 0.133727 0.134225 0.136679 0.145748 0.152791 0.161446 0.162576 0.171648 0.173557 0.177347 0.180584 0.184897 0.185977 0.187366 0.190202 0.196212 0.202130 0.208724 0.212007 0.217549 0.222550 0.229094 0.232803 0.238945 0.242143 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.97308 -13.97305 -13.97276 -13.97267 -9.91318 -9.91300 -9.91289 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-0.07516 -0.16576 -0.32643 0.34368 0.26041 0.21777 -0.78835 0.50534 0.44911 -0.63388 -0.62508 0.49547 0.22868 -0.02785 0.06043 -0.22574 -0.04312 -0.08007 0.09167 0.10015 0.03823 -0.14271 0.27143 0.20256 0.89515 1.10360 -0.55193 -0.96918 -0.17585 -0.02280 0.51854 0.10531 -0.49210 -0.18357 1.30229 -0.18848 0.79749 -0.01331 0.04633 -0.06421 -0.24719 0.22142 0.20329 0.22110 -0.08341 -0.00218 -0.05366 -0.05937 -0.05588 0.06264 -0.04486 0.02311 -0.02146 -0.01453 -0.02068 0.01462 0.04027 -0.02015 0.02325 -0.02160 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.15936 0.83100 0.83397 0.76334 0.89311 0.99571 1.15285 0.08097 0.23016 0.34019 1.15937 0.83099 0.83424 0.76328 0.89302 0.99526 1.15279 0.08113 0.23173 0.33992 1.15935 0.83105 0.83448 0.74360 0.89094 0.99360 1.15805 0.07522 0.23748 0.37035 1.15936 0.83105 0.83462 0.74315 0.89084 0.99638 1.15520 0.07476 0.24292 0.36647 1.17434 0.81423 0.73135 0.62151 0.81156 0.87449 0.94062 0.04108 0.13016 0.23672 1.17434 0.81423 0.73139 0.62182 0.81160 0.87446 0.94063 0.04112 0.13049 0.23640 1.17434 0.81428 0.73107 0.61653 0.81594 0.87079 0.93642 0.02882 0.12349 0.24070 1.17434 0.81428 0.73101 0.61686 0.81611 0.87074 0.93623 0.02912 0.12404 0.24191 1.17429 0.81419 0.72499 0.61707 0.85481 0.87974 0.92661 0.07530 0.15175 0.18572 1.17429 0.81419 0.72466 0.61754 0.85485 0.87987 0.92720 0.07373 0.15258 0.18236 1.17436 0.81428 0.73183 0.61415 0.82130 0.86334 0.93471 0.03110 0.11996 0.24243 1.17436 0.81428 0.73178 0.61453 0.82183 0.86296 0.93451 0.03140 0.12057 0.24335 1.17429 0.81443 0.73338 0.67864 0.82726 0.90889 0.93723 0.11706 0.19873 0.23574 1.17429 0.81443 0.73342 0.67866 0.82676 0.90930 0.93736 0.11641 0.19922 0.23603 0.51159 0.28568 0.51583 0.29057 0.51149 0.28375 0.51596 0.29221 0.51281 0.31484 0.51584 0.27809 0.51263 0.31296 0.51608 0.28045 0.51310 0.31864 0.51051 0.24660 0.51176 0.28371 0.51154 0.28212 0.50734 0.25669 0.50705 0.25464 0.51541 0.27940 0.51230 0.31702 0.51217 0.31624 0.51558 0.28054 0.50657 0.24425 0.50634 0.24276 0.51301 0.26163 0.51071 0.30173 0.51304 0.26589 0.51307 0.26216 0.51071 0.30108 0.51304 0.26578 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 N N N N 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 -0.280655 -0.281719 -0.294125 -0.294754 -0.376057 -0.376489 -0.352368 -0.354638 -0.404475 -0.401258 -0.347449 -0.349557 -0.625647 -0.625889 0.202728 0.193596 0.204762 0.191828 0.172354 0.206071 0.174403 0.203464 0.168264 0.242890 0.204531 0.206339 0.235968 0.238309 0.205186 0.170683 0.171590 0.203882 0.249178 0.250897 0.225363 0.187560 0.221072 0.224771 0.188213 0.221179 0.00000 -3.62016594e-03 4.33119889e-03 -7.70014588e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0092 0.0110 -1.9572 1.9572 -82.7329 -91.0667 -89.9092 7.1935 3.4766 -3.6045 5.1701 -3.1638 -2.0063 7.1935 3.4766 -3.6045 -0.5765 -0.0216 5.3008 -0.3164 0.6514 -89.6118 0.1864 0.0945 -1.7514 28.9653 -13390.7945 -296.8295 -169.1261 89.6894 -17.3659 -90.2347 -2.7843 -10.5964 -1.4472 -2463.9368 -2438.2721 -67.7549 -12.4230 -0.7135 -14.7054 0 -614.7639245 4.84E-9 2.933E-5 3.8438217,-2.3521952,-1.4916265,5.3482055,2.5847695,-2.679893 C01 [X(C10H26N4)] -0.0036202 0.0043312 -0.7700146 @ -0.000039774 0.000080681 0.000055275 0.000066837 -0.000090340 -0.000045051 0.000051071 0.000014761 0.000028258 -0.000066401 -0.000019773 0.000037856 0.000004740 -0.000068958 0.000026152 -0.000042728 0.000100181 -0.000023614 0.000048271 -0.000030516 0.000040502 -0.000061050 0.000033262 -0.000014872 0.000020588 0.000012941 -0.000023296 -0.000018593 0.000002907 0.000010066 -0.000055547 -0.000032804 0.000013019 0.000056096 0.000037354 -0.000003482 0.000026489 -0.000041344 0.000032917 -0.000015191 0.000050153 0.000037605 0.000010668 -0.000003508 -0.000017149 0.000006835 0.000017444 -0.000018628 0.000003950 -0.000008454 0.000013456 -0.000003984 -0.000019693 0.000011791 -0.000017354 0.000001837 -0.000023889 -0.000027761 0.000007744 -0.000010919 0.000027205 0.000003670 0.000020836 0.000023288 -0.000014167 0.000004423 -0.000005747 -0.000017566 -0.000005108 0.000000260 0.000019930 0.000012845 0.000022401 -0.000019214 -0.000003345 -0.000014712 -0.000007242 0.000003749 0.000011328 -0.000017219 -0.000048907 -0.000008265 0.000012899 0.000044602 0.000033518 0.000027208 -0.000008005 0.000001526 0.000000216 -0.000013614 -0.000019246 -0.000001287 -0.000023431 -0.000016464 -0.000025845 -0.000013946 0.000003793 0.000006560 -0.000008431 0.000000356 -0.000009431 -0.000007882 -0.000024985 0.000024803 -0.000009046 -0.000011665 -0.000002501 -0.000012527 -0.000021221 -0.000003334 -0.000018835 0.000022441 -0.000019159 -0.000013186 0.000010075 -0.000004889 -0.000015592 0.000018954 0.000002694 -0.000010597 176.13379999999995 AuxInfo=1/0/N:13,14,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:40NNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s7;s8;s3s9;s4s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;s11;s11;s12;s12;s3;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000070462 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C10H26N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.13379999999995 0 1 AuxInfo=1/0/N:13,14,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:40NNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s7;s8;s3s9;s4s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;s11;s11;s12;s12;s3;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25461.inp" -scrdir="/scratch/" chk=000070462-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000070462 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 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000151 0.000037 0.044138 0.011210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.053778e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 844.1799120252 192 440 192 57 57 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 40 40 40 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 0 176.13379999999995 AuxInfo=1/0/N:13,14,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:40NNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s7;s8;s3s9;s4s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;s11;s11;s12;s12;s3;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.786776 0.000000 4.975107 8.743154 0.000000 8.740172 4.971469 13.709836 0.000000 1.478603 2.484070 6.301717 7.446425 0.000000 2.483492 1.478878 7.449349 6.299160 1.540130 0.000000 1.479023 4.973724 3.866113 9.937941 2.492066 3.837701 0.000000 4.972950 1.479311 9.940550 3.865305 3.838014 2.491534 6.285243 0.000000 2.487960 6.261195 2.487195 11.224505 3.841694 4.964487 1.540796 7.455922 0.000000 6.259709 2.486227 11.226091 2.485275 4.963785 3.840102 7.455471 1.540505 8.741714 0.000000 3.867281 7.534829 1.477156 12.502502 5.056579 6.338073 2.566099 8.815770 1.540761 10.018954 0.000000 7.534757 3.866702 12.505818 1.477230 6.338501 5.056607 8.816253 2.566813 10.020167 1.540503 11.362773 0.000000 6.295643 10.009836 1.473856 14.980200 7.536349 8.777472 5.048839 11.265345 3.835022 12.495546 2.484249 13.821719 0.000000 10.009611 6.293685 14.983256 1.474011 8.776924 7.536092 11.265006 5.049614 12.496595 3.833778 13.820939 2.484486 16.287613 0.000000 2.183335 2.681395 6.614181 7.420891 1.117312 2.172007 2.832235 4.066786 4.252129 4.996199 5.303252 6.425068 7.762860 8.793192 0.000000 2.100956 2.744055 6.480421 7.528796 1.110084 2.175356 2.703617 4.147815 4.122059 5.094449 5.167832 6.524087 7.622207 8.896096 1.787211 0.000000 2.678161 2.183007 7.417984 6.608543 2.171004 1.117120 4.061822 2.828597 4.990153 4.246092 6.417864 5.298519 8.783160 7.754021 3.091150 2.522080 0.000000 2.745838 2.101570 7.538071 6.482314 2.176104 1.110184 4.151099 2.705422 5.100997 4.124772 6.530226 5.173044 8.908417 7.632669 2.523191 3.091989 1.787208 0.000000 2.173901 5.194025 4.146517 10.067118 2.791323 4.233104 1.121337 6.560805 2.186181 7.615795 2.772368 9.025631 5.161645 11.431199 2.670366 3.081671 4.707486 4.451537 0.000000 2.102872 5.094392 4.180972 9.980382 2.728035 4.117197 1.108816 6.458319 2.175945 7.525400 2.824532 8.928532 5.211433 11.335714 3.170791 2.466214 4.233460 4.681268 1.786437 0.000000 5.188828 2.174111 10.061603 4.147110 4.230282 2.789426 6.554426 1.121095 7.608250 2.183383 9.016502 2.771726 11.419516 5.156316 4.709286 4.445087 2.664842 3.082789 7.001042 6.667650 0.000000 5.097713 2.103514 9.991310 4.182355 4.120415 2.729004 6.463875 1.108974 7.533148 2.179367 8.936423 2.829044 11.349073 5.223126 4.241153 4.680993 3.168364 2.469613 6.679885 6.815171 1.786482 0.000000 2.719771 6.420928 2.721897 11.316768 4.116927 5.067855 2.175933 7.515113 1.112729 8.857333 2.175609 10.066765 4.115523 12.543812 4.422787 4.653195 5.162150 4.958484 2.557412 3.091862 7.705571 7.427610 0.000000 2.726337 6.396846 2.722198 11.299127 4.117958 5.041159 2.174365 7.495183 1.104506 8.838177 2.173535 10.047550 4.106712 12.522636 4.767287 4.297917 4.818943 5.244640 3.099357 2.505290 7.483287 7.625226 1.780694 0.000000 6.380817 2.707253 11.289605 2.735065 5.024424 4.100408 7.481648 2.163383 8.826765 1.108614 10.035549 2.186241 12.514177 4.130663 4.807779 5.223628 4.748500 4.284025 7.477236 7.605557 3.091346 2.497657 8.900843 9.058498 0.000000 6.432234 2.733586 11.327259 2.703121 5.081127 4.129646 7.526372 2.185882 8.867361 1.108431 10.074637 2.161741 12.547528 4.086373 5.180520 4.967017 4.431784 4.667161 7.723556 7.432288 2.564552 3.100039 9.117648 8.923168 1.780336 0.000000 1.030786 4.060981 5.045726 8.885847 2.085580 2.685899 2.083281 5.079719 2.663818 6.444110 4.113046 7.621014 6.424594 10.095746 2.542556 2.976019 2.946816 2.511292 2.550700 2.973625 5.326669 4.979109 2.453225 2.969596 6.524517 6.781848 0.000000 4.058605 1.030829 8.882895 5.038515 2.685235 2.084977 5.077082 2.081648 6.440458 2.658077 7.615193 4.107898 10.085774 6.412628 2.949607 2.507957 2.540872 2.976004 5.328502 4.972245 2.547859 2.973009 6.766881 6.535518 2.950470 2.465515 4.555139 0.000000 4.183186 7.665023 2.101079 12.590928 5.220981 6.558141 2.822369 8.991361 2.176774 10.124027 1.109057 11.503950 2.715504 13.933960 5.533447 5.092810 6.574416 6.923994 3.123108 2.627394 9.150538 9.243545 3.092437 2.507972 10.180165 10.057826 4.661102 7.596292 0.000000 4.148497 7.635397 2.172644 12.554179 5.169388 6.541514 2.775552 8.966491 2.187043 10.089288 1.122288 11.475704 2.787129 13.904963 5.175583 5.336436 6.804399 6.681755 2.508246 3.132064 9.300064 9.045990 2.555492 3.099875 9.982117 10.174200 4.334960 7.739535 1.786632 0.000000 7.620092 4.153495 12.550527 2.173243 6.525343 5.172416 8.956512 2.775269 10.081344 2.185193 11.467653 1.122172 13.899547 2.789898 6.565491 6.888712 5.462357 5.045564 9.136918 9.202596 3.044995 2.576804 10.003812 10.137606 2.566049 3.091822 7.553869 4.635453 11.713727 11.558741 0.000000 7.684687 4.180125 12.605900 2.101263 6.579638 5.221536 9.006202 2.826210 10.138376 2.179103 11.516242 1.109130 13.946036 2.714192 6.844229 6.696948 5.227193 5.411636 9.344671 9.065356 2.570200 3.212827 10.224815 10.044370 3.100268 2.496785 7.806917 4.336683 11.616582 11.733675 1.786623 0.000000 5.043572 8.813694 1.028934 13.743571 6.429144 7.469297 4.114155 9.938346 2.660670 11.273421 2.084603 12.498375 2.091266 14.979193 6.703269 6.774023 7.467214 7.406117 4.342481 4.659630 10.075352 9.875665 2.454742 2.955019 11.317455 11.473392 4.902036 9.069727 2.972754 2.559789 12.450957 12.619606 0.000000 8.796684 5.042289 13.734894 1.028923 7.451581 6.426311 9.925575 4.111383 11.262319 2.658022 12.486209 2.083618 14.967783 2.091115 7.272259 7.564961 6.895702 6.570301 9.939592 9.996148 4.633186 4.347182 11.333874 11.436043 2.469429 2.941159 8.926898 5.134119 12.596354 12.445742 2.557047 2.972468 13.761033 0.000000 6.540578 10.159726 2.116858 15.106036 7.700812 8.983935 5.238239 11.450396 4.172545 12.631716 2.774624 13.986219 1.106262 16.432976 7.981982 7.626666 8.936865 9.244753 5.422437 5.164319 11.566833 11.638025 4.699422 4.318053 12.686834 12.586888 6.830170 10.124866 2.540434 3.182544 14.149807 14.072696 2.985396 15.115568 0.000000 6.597877 10.223553 2.189144 15.167648 7.744077 9.060077 5.276850 11.523589 4.240047 12.693741 2.803873 14.058009 1.118958 16.504423 7.811365 7.862589 9.197954 9.157100 5.147622 5.492231 11.780808 11.577575 4.434861 4.752261 12.614956 12.765832 6.696786 10.313862 3.112177 2.640521 14.119820 14.266500 2.595901 15.079513 1.792204 0.000000 7.094549 10.859022 2.119548 15.827462 8.408582 9.568427 5.948445 12.059417 4.606667 13.343155 3.426649 14.625001 1.104555 17.102746 8.677934 8.544691 9.513942 9.636769 6.119788 6.168195 12.165630 12.096926 4.738300 4.742443 13.393044 13.429799 7.134022 10.978031 3.720658 3.787700 14.660876 14.715806 2.390876 15.843494 1.782513 1.800454 0.000000 10.173540 6.535709 15.117606 2.117149 8.997762 7.699838 11.460093 5.240134 12.642214 4.171818 13.994213 2.775246 16.441154 1.106290 9.146312 9.061087 7.759600 7.855920 11.728345 11.483727 5.108818 5.503939 12.726538 12.571902 4.712148 4.296123 10.293199 6.595913 14.069153 14.163737 3.186607 2.539500 15.135275 2.985575 16.550699 16.728852 17.231143 0.000000 10.214344 6.601068 15.167391 2.189033 9.050038 7.747459 11.517624 5.278267 12.689903 4.239163 14.053210 2.803709 16.501772 1.118827 9.035749 9.298486 7.993696 7.683422 11.663940 11.691223 5.416241 5.216215 12.639417 12.735476 4.452309 4.734996 10.187648 6.882064 14.250623 14.121392 2.643355 3.109346 15.087593 2.594729 16.718180 16.707012 17.281861 1.792158 0.000000 10.856433 7.091090 15.827869 2.119657 9.565400 8.406742 12.056728 5.948329 13.341951 4.604869 14.621654 3.426833 17.099756 1.104557 9.515070 9.628086 8.674923 8.546260 12.170168 12.086138 6.124026 6.168160 13.419650 13.403631 4.752995 4.721213 10.981063 7.128190 14.701577 14.663097 3.789687 3.720049 15.852151 2.391144 17.220153 17.281099 17.945912 1.782712 1.800201 0.000000 C10H26N4 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 0 176.13379999999995 AuxInfo=1/0/N:13,14,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:40NNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s7;s8;s3s9;s4s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;s11;s11;s12;s12;s3;s4;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 6.6302192 0.0959751 0.0952687 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= 9316 NPrTT= 45522 LenC2= 6996 LenP2D= 22064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.33D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 175 175 175 175 175 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -614.446051380868 -614.541470896314 -0.095419515446 -614.756493323317 -0.215022427003 -614.759670946953 -0.003177623636 -614.763752904856 -0.004081957903 -614.763760475543 -0.000007570687 -614.763764310689 -0.000003835146 -614.763885190519 -0.000120879830 -614.763885248664 -0.000000058145 -614.763885289663 -0.000000040999 -614.763885301587 -0.000000011923 -614.763885301995 -0.000000000408 -614.763885302004 -0.000000000009 -614.763885302 13 6.115217683013e+02 -3.117391900554e+03 1.046926334926e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378942. IVT= 131854 IEndB= 131854 NGot= 402653184 MDV= 230868675 LenX= 230868675 LenY= 230831370 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= 18528 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175258778. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 7.70D-15 1.00D-09 XBig12= 1.24D+02 2.03D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.70D-15 1.00D-09 XBig12= 4.94D+00 2.68D-01. 120 vectors produced by pass 2 Test12= 7.70D-15 1.00D-09 XBig12= 7.03D-03 7.34D-03. 118 vectors produced by pass 3 Test12= 7.70D-15 1.00D-09 XBig12= 8.17D-07 6.31D-05. 41 vectors produced by pass 4 Test12= 7.70D-15 1.00D-09 XBig12= 3.31D-11 4.10D-07. 3 vectors produced by pass 5 Test12= 7.70D-15 1.00D-09 XBig12= 1.38D-15 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 522 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.560 0.451 121.260 -0.036 -1.168 110.412 219.722 -0.967 203.909 0.008 -3.635 187.324 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1431.800S Fri Jun 9 05:01:02 2017 -13.97308 -13.97305 -13.97276 -13.97267 -9.91318 -9.91300 -9.91289 -9.91280 -9.91093 -9.91076 -9.90576 -9.90573 -9.88676 -9.88638 -0.82256 -0.81284 -0.81080 -0.80488 -0.69915 -0.68561 -0.64440 -0.61010 -0.59169 -0.56000 -0.55023 -0.54028 -0.52655 -0.52082 -0.43508 -0.43362 -0.42707 -0.42370 -0.41094 -0.39997 -0.39594 -0.39140 -0.38084 -0.37287 -0.36763 -0.35644 -0.35319 -0.34425 -0.33292 -0.32322 -0.31963 -0.31309 -0.30250 -0.30048 -0.29987 -0.29812 -0.28344 -0.28097 -0.27844 -0.16652 -0.16048 -0.15891 -0.15538 0.06054 0.06875 0.07119 0.07899 0.09332 0.09618 0.09940 0.10944 0.11320 0.11971 0.12298 0.13373 0.13422 0.13668 0.14575 0.15279 0.16145 0.16258 0.17165 0.17356 0.17735 0.18059 0.18490 0.18598 0.18737 0.19020 0.19621 0.20213 0.20873 0.21201 0.21755 0.22255 0.22909 0.23280 0.23894 0.24214 0.24316 0.24779 0.25699 0.25873 0.27078 0.27337 0.28058 0.29323 0.29950 0.30642 0.31149 0.31666 0.33376 0.33994 0.34459 0.35530 0.36224 0.36673 0.36897 0.37816 0.38689 0.39309 0.40580 0.42168 0.44830 0.46759 0.47623 0.48223 0.48975 0.49665 0.50062 0.53928 0.54364 0.57425 0.58829 0.63697 0.64418 0.68439 0.73199 0.73758 0.76458 0.78020 0.80098 0.82267 0.83329 0.86006 0.87465 0.88123 0.89389 0.92331 0.93182 0.96712 0.97433 0.98451 0.99159 0.99497 0.99901 1.00205 1.01804 1.02633 1.03216 1.04209 1.04607 1.07081 1.07463 1.07962 1.08636 1.10926 1.11623 1.14408 1.14679 1.16007 1.17023 1.18772 1.18902 1.18999 1.21196 1.22810 1.24870 1.30410 1.34571 1.47788 1.50258 1.55269 1.61729 22.49519 22.51455 22.55280 22.56454 22.57394 22.60929 22.61849 22.64098 22.66653 22.67130 31.50108 31.50217 31.52715 31.52827 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 N N N N 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 -0.280681 -0.281747 -0.294131 -0.294757 -0.376001 -0.376433 -0.352347 -0.354609 -0.404456 -0.401225 -0.347427 -0.349578 -0.625649 -0.625879 0.202712 0.193580 0.204746 0.191813 0.172347 0.206065 0.174394 0.203455 0.168254 0.242882 0.204520 0.206329 0.235959 0.238300 0.205179 0.170680 0.171595 0.203892 0.249171 0.250898 0.225364 0.187563 0.221073 0.224770 0.188208 0.221173 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 N N N N C C C C C C C C C C -0.044722 -0.043447 -0.044960 -0.043859 0.020292 0.020126 0.026065 0.023240 0.006680 0.009624 0.028431 0.025909 0.008349 0.008272 0.00000 -4.86173274e-03 4.25649030e-02 -7.68847247e-01 1.96559769e+02 4.50697018e-01 1.21260349e+02 -3.63774459e-02 -1.16828826e+00 1.10412465e+02 -3.4638 -0.0017 0.0004 0.0010 3.1191 15.6364 26.4536 30.6293 39.0057 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9605 26.5165 38.7838 47.2304 71.2045 73.2968 76.7454 100.0940 110.4630 130.8270 136.0721 140.9747 148.8459 163.4235 168.5958 210.2894 233.3717 240.4668 293.6665 319.2886 363.2625 441.2648 441.6151 512.8912 525.5432 652.8985 659.2887 682.7296 694.5860 771.5947 773.2187 814.1345 876.9673 880.8892 951.0943 952.7043 1001.9759 1014.1093 1026.6711 1042.8479 1063.4684 1067.2156 1072.3673 1080.3731 1093.0798 1101.9181 1118.1664 1125.1136 1138.8537 1142.5945 1151.5088 1165.5121 1167.3823 1187.5787 1206.2743 1215.6330 1232.0210 1262.7610 1267.2610 1270.7185 1271.5820 1276.1700 1277.8921 1285.0512 1311.2926 1345.5578 1365.5883 1373.7642 1385.1921 1402.0863 1435.4479 1436.0114 1446.9157 1448.3671 1449.2108 1460.0655 1465.6072 1465.7557 1470.7394 1471.0755 1482.3121 1486.6176 1488.9685 1492.0344 1496.3267 1498.6420 1501.9288 1502.4179 2830.5813 2833.8355 2844.0868 2845.0121 2864.6754 2866.7188 2879.9747 2894.5612 2949.3769 2971.7831 2977.3678 2986.8948 2989.2953 2991.0577 2996.4664 2997.5397 3010.1522 3010.6049 3042.2631 3062.5591 3073.0733 3073.4511 3417.7061 3417.9363 3444.7456 3444.9851 4.0637 4.1802 3.3673 1.6818 3.1675 2.5311 2.0753 3.0532 1.7822 2.6015 3.0549 1.7719 2.4812 4.3084 2.3568 2.9108 1.2492 1.2098 3.1825 4.2640 3.0862 3.7909 3.1410 2.9804 3.2131 1.3356 1.3348 1.2585 1.3006 1.0814 1.0813 1.1238 1.2112 1.2157 2.1502 2.1561 3.4056 3.1340 2.8350 2.0466 2.0833 2.2165 1.7899 1.6538 1.7500 1.5135 1.3378 1.7397 1.8883 3.0247 4.2039 3.4386 3.2523 1.7801 1.7594 1.4962 1.4308 1.1933 1.2126 1.1724 1.1907 1.0753 1.1456 1.2519 1.3153 1.3179 1.3427 1.4779 1.5426 1.5274 1.1529 1.1520 1.2147 1.1972 1.2093 1.1854 1.0763 1.0744 1.0726 1.0724 1.0802 1.0766 1.0629 1.0767 1.0718 1.0786 1.0821 1.0823 1.0716 1.0710 1.0713 1.0717 1.0571 1.0569 1.0693 1.0668 1.0690 1.0870 1.0612 1.0860 1.0866 1.0843 1.0901 1.0879 1.0743 1.0744 1.1033 1.0950 1.0993 1.0993 1.0736 1.0739 1.0744 1.0745 0.0006 0.0017 0.0030 0.0022 0.0095 0.0080 0.0072 0.0180 0.0128 0.0262 0.0333 0.0207 0.0324 0.0678 0.0395 0.0758 0.0401 0.0412 0.1617 0.2561 0.2399 0.4349 0.3609 0.4619 0.5229 0.3354 0.3418 0.3456 0.3697 0.3793 0.3809 0.4389 0.5488 0.5558 1.1460 1.1530 2.0145 1.8990 1.7606 1.3114 1.3882 1.4874 1.2127 1.1373 1.2320 1.0828 0.9855 1.2976 1.4430 2.3266 3.2843 2.7521 2.6114 1.4792 1.5084 1.3027 1.2796 1.1211 1.1473 1.1154 1.1343 1.0318 1.1022 1.2181 1.3325 1.4058 1.4752 1.6433 1.7439 1.7691 1.3996 1.3997 1.4983 1.4797 1.4964 1.4889 1.3621 1.3600 1.3670 1.3673 1.3984 1.4018 1.3883 1.4123 1.4139 1.4273 1.4381 1.4394 5.0587 5.0676 5.1055 5.1108 5.1111 5.1177 5.2254 5.2664 5.4790 5.6562 5.5427 5.7084 5.7206 5.7157 5.7668 5.7591 5.7355 5.7377 6.0166 6.0509 6.1167 6.1181 7.3884 7.3919 7.5119 7.5131 0.1400 0.1664 1.0044 1.5500 0.2989 0.7704 1.8676 2.4738 4.2931 2.5136 0.8801 0.5978 1.3784 0.4216 6.2935 1.4234 0.6663 1.8743 5.6356 2.4092 1.8664 3.3598 37.9101 7.1550 1.9688 75.8606 68.3387 53.4662 218.4243 6.1151 3.8156 4.3242 1.6234 0.4571 7.9527 2.2575 4.3344 0.3332 0.0237 12.4658 3.5540 7.3476 1.7022 2.3191 6.3501 10.3287 33.4350 29.2797 0.2926 0.0515 171.1205 0.8099 6.8600 4.9340 3.2167 1.9769 6.4158 0.2915 4.2590 1.7125 1.9052 0.3054 0.1109 1.4529 8.9431 0.0017 6.5294 0.0722 37.5326 0.0046 2.3227 1.9339 0.6823 41.7692 2.5382 51.6455 10.5160 9.2776 2.3541 6.3012 0.2502 34.5996 1.0365 2.7713 0.5148 3.9337 0.6503 9.6855 51.2865 93.6905 204.4095 42.2748 191.1514 172.5317 2.1137 204.6804 20.2820 0.1143 20.7040 28.0728 4.2850 34.1329 4.2146 172.3060 51.2728 53.5383 78.3781 44.7217 41.6686 40.9933 4.1972 0.4522 1.7458 1.4342 7 7 7 7 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 0.00 -0.01 0.15 0.00 -0.01 0.14 0.00 0.01 -0.12 0.00 0.01 -0.12 0.00 -0.01 0.17 0.00 -0.01 0.16 0.00 -0.01 0.10 0.00 -0.01 0.08 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.02 -0.24 0.00 0.02 -0.23 0.01 -0.03 0.18 -0.01 0.00 0.18 0.01 -0.01 0.16 -0.01 -0.01 0.16 0.04 -0.01 0.09 -0.04 -0.01 0.10 0.04 0.00 0.08 -0.04 -0.02 0.08 0.06 0.01 0.05 -0.05 -0.02 0.05 -0.05 -0.02 0.05 0.05 0.01 0.05 0.02 0.00 0.15 0.03 0.00 0.16 -0.06 -0.01 -0.08 0.05 0.02 -0.08 -0.06 -0.01 -0.07 0.06 0.02 -0.08 0.06 0.03 -0.09 -0.05 0.00 -0.11 -0.08 -0.01 -0.27 0.06 0.05 -0.28 0.00 0.02 -0.28 0.06 0.04 -0.24 -0.06 0.01 -0.25 0.00 0.02 -0.27 -0.01 0.14 0.02 -0.01 0.14 0.02 -0.04 -0.13 -0.01 -0.04 -0.13 -0.01 0.01 0.17 0.01 0.01 0.17 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