Gaussian 09 GINC-KIMIK2123 CBGUSER 000091870 EM64L-G09RevD.01 18-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 212.15929999999992 0 1 AuxInfo=1/0/N:16,8,9,13,10,7,5,4,11,12,17,6,15,14,3,2,1/E:(2,3)(9,10)(13,14)(16,17)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:41OOCCCC3CCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s3;s3;s7;s6;s6;s10;s1s12;s2s11;s13;s14s15;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s16;s16;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28429.inp" -scrdir="/scratch/" chk=000091870.chk nprocshared=8 mem=31GB #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 000091870 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 14 40 15 41 4 6 8 9 5 18 19 7 20 21 11 12 10 22 23 24 25 26 27 28 29 13 30 31 15 32 14 33 16 34 35 17 17 36 37 38 39 1.3612 0.9726 1.3612 0.9725 1.5629 1.5397 1.5477 1.5498 1.5369 1.097 1.099 1.5334 1.0948 1.096 1.3711 1.3714 1.5306 1.0971 1.0971 1.0948 1.097 1.0972 1.0956 1.0967 1.0965 1.5294 1.0966 1.0967 1.3949 1.0826 1.3949 1.0848 1.5205 1.0962 1.0962 1.3948 1.395 1.0944 1.0946 1.0947 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 4 4 4 6 6 8 3 3 3 5 5 18 4 4 4 7 7 20 3 3 11 5 5 5 10 10 22 3 3 3 24 24 25 3 3 3 27 27 28 7 7 7 13 13 30 6 6 15 6 6 14 10 10 10 16 16 34 1 1 12 2 2 11 13 13 13 36 36 37 14 14 15 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 40 41 6 8 9 8 9 9 5 18 19 18 19 19 7 20 21 20 21 21 11 12 12 10 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 13 30 31 30 31 31 15 32 32 14 33 33 16 34 35 34 35 35 12 17 17 11 17 17 36 37 38 37 38 38 15 39 39 108.9563 109.0552 111.276 108.9017 107.9995 113.8621 108.2916 106.2339 115.0654 110.8522 108.5401 108.6101 107.9591 105.3299 113.1503 110.2237 109.7034 107.805 108.7854 106.9652 118.2575 118.2556 123.4869 113.4231 109.0386 108.9203 109.2643 109.1876 106.7937 113.098 111.6657 110.6095 107.8966 106.7204 106.5087 112.4291 111.2092 111.0497 107.4523 106.8516 107.5991 111.1974 109.5709 109.418 109.7079 109.6814 107.1771 118.2633 124.0793 117.6569 118.2594 122.3653 119.3749 111.4786 109.887 109.853 109.0687 109.2145 107.2379 120.0031 119.9979 119.999 120.0093 119.9937 119.9969 110.2601 110.991 111.0026 108.0873 108.0818 108.3123 119.9944 120.0046 120.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 41 41 6 6 6 8 8 8 9 9 9 4 4 8 8 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 3 3 12 12 3 3 11 11 5 5 5 22 22 22 23 23 23 7 7 7 30 30 30 31 31 31 6 6 32 32 6 6 33 33 10 10 10 34 34 34 35 35 35 1 1 12 12 2 2 11 11 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 14 14 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 12 17 11 17 5 18 19 5 18 19 5 18 19 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 7 20 21 7 20 21 7 20 21 10 22 23 10 22 23 10 22 23 15 32 15 32 14 33 14 33 13 30 31 13 30 31 13 30 31 16 34 35 16 34 35 16 34 35 2 17 2 17 1 17 1 17 36 37 38 36 37 38 36 37 38 15 39 15 39 14 39 14 39 0.0488 -179.9755 -0.0525 179.9776 -63.3605 60.3603 175.5832 62.953 -173.3261 -58.1033 177.9109 -58.3683 56.8545 123.5313 -56.4818 0.0007 179.9876 -117.9154 62.0715 -66.3258 171.7428 53.3143 58.4841 -63.4473 178.1242 177.5777 55.6464 -62.7822 56.8831 177.4276 -62.78 -63.73 56.8144 176.6069 173.586 -65.8696 53.9228 -176.4974 -55.7053 61.8258 58.6033 179.3953 -63.0736 -55.1249 65.6672 -176.8017 -178.9805 59.0237 -57.1687 58.8657 -63.1301 -179.3225 -56.7894 -178.7853 65.0223 179.9854 0.2372 -0.0007 -179.749 -179.9939 -0.1869 -0.0078 179.7993 179.6934 -58.8569 58.3793 -58.4365 63.0132 -179.7506 58.0309 179.4806 -63.2832 -178.6935 -57.6503 60.1025 59.9368 -179.02 -61.2672 -57.5337 63.5095 -178.7377 -179.9583 0.0116 -0.1937 179.7762 179.9811 0.0054 0.1682 -179.8075 -179.9298 -60.1881 60.328 58.5507 178.2923 -61.1916 -58.3545 61.3871 -178.0967 -179.9705 -0.0017 0.0052 179.974 179.956 -0.0128 -0.0139 -179.9827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 246 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 10049 LenP2D= 32068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.81D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00235 0.00239 0.00296 0.00360 0.00374 0.00394 0.00484 0.00576 0.01830 0.02156 0.02159 0.02162 0.02165 0.02182 0.02205 0.02219 0.02305 0.02362 0.02427 0.03446 0.03455 0.03471 0.03545 0.03549 0.04675 0.04742 0.04791 0.04800 0.04858 0.05082 0.05248 0.05413 0.05504 0.05540 0.05556 0.05629 0.05641 0.06614 0.08300 0.08414 0.08447 0.08466 0.08856 0.12159 0.12259 0.12272 0.12300 0.12612 0.14456 0.15538 0.15806 0.15959 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16033 0.16094 0.16301 0.16523 0.17436 0.20797 0.21559 0.21908 0.21960 0.22054 0.22215 0.23501 0.24048 0.24986 0.25031 0.26394 0.27416 0.27857 0.28748 0.29090 0.29249 0.29455 0.29539 0.30603 0.32697 0.33776 0.33905 0.33970 0.34000 0.34017 0.34036 0.34045 0.34054 0.34076 0.34083 0.34104 0.34110 0.34166 0.34263 0.34271 0.34280 0.34295 0.34355 0.34468 0.35175 0.35388 0.36342 0.41934 0.42803 0.43973 0.46481 0.49239 0.50407 0.51277 0.52708 0.52859 0.53036 RFO step: Lambda=-9.00421076D-08. 1 2 0.00123396 0.00000056 0.00000041 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.66051 1.86936 2.65992 1.86932 2.96405 2.92537 2.93111 2.94742 2.91915 2.09657 2.09804 2.92166 2.09494 2.09418 2.67499 2.68422 2.92003 2.09896 2.09871 2.08695 2.08982 2.08918 2.08799 2.08884 2.09121 2.92134 2.09821 2.09780 2.68057 2.07026 2.67249 2.07396 2.91777 2.09639 2.09646 2.66271 2.65686 2.08944 2.09100 2.09090 2.06327 1.93030 1.93012 1.92530 1.90720 1.88891 1.96432 1.89653 1.87954 2.02327 1.90128 1.87957 1.89388 1.90902 1.84915 1.96405 1.92121 1.90937 1.89974 1.90639 1.86012 2.13439 2.08407 2.06466 1.97578 1.91078 1.90631 1.90765 1.90556 1.85377 1.96258 1.94474 1.90985 1.88905 1.87846 1.87601 1.94758 1.93490 1.92472 1.88057 1.88362 1.89047 1.97861 1.90851 1.90695 1.90584 1.90615 1.85361 2.09960 2.10124 2.08235 2.10157 2.09643 2.08519 1.97208 1.90479 1.90535 1.91137 1.91227 1.85423 2.13262 2.02900 2.12157 2.12690 2.03288 2.12341 1.94718 1.93710 1.93657 1.88132 1.88118 1.87768 2.05557 2.11296 2.11465 -0.00406 3.13738 0.00129 -3.14082 -1.04713 1.09407 3.09208 1.12119 -3.02080 -1.02279 -3.11987 -0.97867 1.01934 2.18335 -0.97155 0.04829 -3.10661 -2.03175 1.09654 -1.12565 3.03307 0.96085 1.01959 -1.10488 3.10609 3.10950 0.98503 -1.08719 1.04789 -3.13901 -1.04538 -1.04302 1.05327 -3.13629 3.10777 -1.07914 1.01449 3.06857 -1.09228 0.94613 0.92348 3.04581 -1.19897 -1.08620 1.03613 3.07454 3.14100 1.00797 -1.01508 1.00651 -1.12653 3.13360 -1.01804 3.13211 1.10906 3.12826 -0.01428 -0.00017 3.14048 -3.12943 0.01432 -0.00061 -3.14004 3.13627 -1.01593 1.00602 -1.01214 1.11884 3.14080 1.00875 3.13973 -1.12150 -3.13519 -1.00424 1.01549 1.01553 -3.13671 -1.11697 -1.00450 1.12645 -3.13700 -3.14130 0.00084 0.00123 -3.13982 -3.14098 0.00077 -0.00153 3.14022 -3.13863 -1.04016 1.04663 1.01730 3.11577 -1.08062 -1.01001 1.08846 -3.10793 -3.14156 -0.00096 -0.00012 3.14049 3.14143 0.00082 -0.00068 -3.14129 0.00002 0.00003 0.00002 0.00003 0.00002 0.00004 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00004 0.00008 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00004 -0.00003 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00008 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 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-0.00103 -0.00098 -0.00106 -0.00104 -0.00098 -0.00117 -0.00119 -0.00118 -0.00120 -0.00122 -0.00121 -0.00129 -0.00131 -0.00130 -0.00028 -0.00026 -0.00006 -0.00004 0.00027 0.00017 0.00006 -0.00004 -0.00030 -0.00036 -0.00031 -0.00028 -0.00034 -0.00030 -0.00023 -0.00029 -0.00024 0.00020 0.00020 0.00020 0.00024 0.00023 0.00023 0.00025 0.00024 0.00024 -0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00010 0.00008 0.00055 0.00054 0.00054 0.00057 0.00055 0.00056 0.00052 0.00051 0.00052 -0.00004 -0.00001 -0.00002 0.00001 0.00006 0.00003 0.00002 -0.00001 0.00008 0.00005 0.00007 0.00005 0.00006 0.00011 -0.00009 0.00003 0.00001 0.00001 -0.00001 0.00003 0.00003 0.00001 0.00009 0.00013 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00003 0.00005 0.00003 0.00002 -0.00005 0.00003 -0.00007 0.00000 0.00002 0.00003 0.00003 0.00002 0.00001 0.00003 0.00003 0.00002 -0.00001 0.00005 0.00006 0.00028 -0.00021 0.00015 -0.00023 0.00002 0.00001 -0.00003 0.00012 -0.00007 0.00012 -0.00010 -0.00004 -0.00002 0.00001 -0.00005 0.00002 0.00003 0.00002 -0.00009 0.00021 -0.00012 0.00000 0.00002 -0.00005 0.00001 0.00003 -0.00001 -0.00010 -0.00002 -0.00001 0.00002 0.00006 0.00006 -0.00011 0.00002 0.00000 0.00001 0.00006 0.00003 0.00003 0.00001 0.00003 -0.00003 -0.00001 -0.00003 0.00006 -0.00009 0.00003 0.00004 0.00003 -0.00007 0.00002 -0.00002 -0.00003 0.00002 0.00003 -0.00002 0.00002 -0.00005 0.00003 0.00002 -0.00004 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00003 -0.00015 -0.00013 0.00016 0.00013 -0.00064 -0.00041 -0.00043 -0.00089 -0.00067 -0.00069 -0.00092 -0.00069 -0.00071 -0.00029 -0.00042 -0.00006 -0.00019 0.00006 -0.00007 0.00029 0.00035 0.00030 0.00034 0.00040 0.00035 0.00023 0.00029 0.00024 0.00036 0.00031 0.00036 -0.00007 -0.00012 -0.00007 0.00020 0.00015 0.00020 -0.00039 -0.00037 -0.00038 -0.00062 -0.00060 -0.00061 -0.00058 -0.00057 -0.00057 -0.00073 -0.00075 -0.00073 -0.00074 -0.00076 -0.00073 -0.00079 -0.00081 -0.00079 -0.00020 -0.00021 -0.00007 -0.00008 0.00020 0.00012 0.00007 0.00000 -0.00020 -0.00021 -0.00023 -0.00017 -0.00018 -0.00020 -0.00016 -0.00017 -0.00019 0.00010 0.00012 0.00007 0.00009 0.00011 0.00006 0.00015 0.00017 0.00012 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00008 0.00006 0.00035 0.00036 0.00033 0.00035 0.00036 0.00033 0.00035 0.00036 0.00032 -0.00006 0.00000 -0.00004 0.00002 0.00007 0.00001 0.00005 -0.00001 2.66059 1.86941 2.65999 1.86938 2.96412 2.92548 2.93102 2.94745 2.91916 2.09658 2.09803 2.92170 2.09497 2.09419 2.67508 2.68435 2.92005 2.09899 2.09873 2.08697 2.08983 2.08920 2.08799 2.08885 2.09124 2.92139 2.09824 2.09782 2.68052 2.07029 2.67242 2.07396 2.91778 2.09642 2.09649 2.66274 2.65687 2.08947 2.09103 2.09092 2.06326 1.93035 1.93018 1.92558 1.90699 1.88906 1.96409 1.89655 1.87955 2.02323 1.90140 1.87950 1.89399 1.90892 1.84911 1.96403 1.92121 1.90932 1.89976 1.90642 1.86014 2.13429 2.08428 2.06454 1.97577 1.91081 1.90626 1.90766 1.90559 1.85376 1.96248 1.94471 1.90984 1.88908 1.87852 1.87606 1.94747 1.93492 1.92472 1.88058 1.88368 1.89050 1.97864 1.90851 1.90698 1.90581 1.90614 1.85358 2.09966 2.10114 2.08238 2.10161 2.09646 2.08511 1.97211 1.90477 1.90532 1.91139 1.91230 1.85421 2.13263 2.02895 2.12160 2.12692 2.03284 2.12343 1.94719 1.93708 1.93656 1.88134 1.88120 1.87767 2.05554 2.11297 2.11468 -0.00421 3.13725 0.00145 -3.14069 -1.04777 1.09366 3.09165 1.12029 -3.02146 -1.02347 -3.12079 -0.97936 1.01863 2.18306 -0.97197 0.04823 -3.10680 -2.03168 1.09647 -1.12535 3.03342 0.96115 1.01993 -1.10448 3.10643 3.10973 0.98532 -1.08696 1.04825 -3.13870 -1.04502 -1.04309 1.05315 -3.13636 3.10796 -1.07899 1.01469 3.06818 -1.09265 0.94575 0.92286 3.04521 -1.19957 -1.08678 1.03557 3.07397 3.14028 1.00722 -1.01581 1.00577 -1.12729 3.13287 -1.01883 3.13130 1.10827 3.12806 -0.01448 -0.00024 3.14040 -3.12923 0.01444 -0.00054 -3.14005 3.13607 -1.01615 1.00579 -1.01231 1.11866 3.14060 1.00859 3.13956 -1.12168 -3.13509 -1.00412 1.01556 1.01562 -3.13660 -1.11692 -1.00435 1.12662 -3.13688 -3.14132 0.00085 0.00122 -3.13980 -3.14097 0.00075 -0.00145 3.14028 -3.13828 -1.03980 1.04696 1.01765 3.11613 -1.08029 -1.00966 1.08882 -3.10761 3.14156 -0.00097 -0.00016 3.14050 3.14150 0.00084 -0.00064 -3.14130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000015 0.005363 0.001234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.171746e-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 R40 R41 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 14 40 15 41 4 6 8 9 5 18 19 7 20 21 11 12 10 22 23 24 25 26 27 28 29 13 30 31 15 32 14 33 16 34 35 17 17 36 37 38 39 1.4079 0.9892 1.4076 0.9892 1.5685 1.548 1.5511 1.5597 1.5447 1.1095 1.1102 1.5461 1.1086 1.1082 1.4155 1.4204 1.5452 1.1107 1.1106 1.1044 1.1059 1.1055 1.1049 1.1054 1.1066 1.5459 1.1103 1.1101 1.4185 1.0955 1.4142 1.0975 1.544 1.1094 1.1094 1.409 1.4059 1.1057 1.1065 1.1065 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 15 4 4 4 6 6 8 3 3 3 5 5 18 4 4 4 7 7 20 3 3 11 5 5 5 10 10 22 3 3 3 24 24 25 3 3 3 27 27 28 7 7 7 13 13 30 6 6 15 6 6 14 10 10 10 16 16 34 1 1 12 2 2 11 13 13 13 36 36 37 14 14 15 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 40 41 6 8 9 8 9 9 5 18 19 18 19 19 7 20 21 20 21 21 11 12 12 10 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 13 30 31 30 31 31 15 32 32 14 33 33 16 34 35 34 35 35 12 17 17 11 17 17 36 37 38 37 38 38 15 39 39 110.5979 110.5877 110.3118 109.2747 108.2268 112.5474 108.6632 107.6899 115.9246 108.9351 107.6914 108.5111 109.3786 105.9483 112.5317 110.0772 109.3989 108.8469 109.2282 106.5773 122.2913 119.4083 118.2962 113.2037 109.4798 109.2236 109.3005 109.1806 106.2133 112.4476 111.4251 109.4263 108.2347 107.6278 107.4873 111.5879 110.8619 110.2784 107.7486 107.9236 108.3159 113.3658 109.3494 109.2605 109.1968 109.2145 106.2042 120.2983 120.392 119.3097 120.4108 120.1167 119.4723 112.992 109.1367 109.1687 109.5136 109.5651 106.2394 122.1899 116.2533 121.5568 121.8625 116.4752 121.6623 111.5652 110.9877 110.9575 107.7919 107.7835 107.5831 117.7756 121.0639 121.1605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 41 41 6 6 6 8 8 8 9 9 9 4 4 8 8 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 3 3 12 12 3 3 11 11 5 5 5 22 22 22 23 23 23 7 7 7 30 30 30 31 31 31 6 6 32 32 6 6 33 33 10 10 10 34 34 34 35 35 35 1 1 12 12 2 2 11 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 14 14 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 12 17 11 17 5 18 19 5 18 19 5 18 19 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 7 20 21 7 20 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-57.8692 62.3641 -178.0713 180.0016 -0.0551 -0.0067 179.9366 179.9904 0.0473 -0.0392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:16,8,9,13,10,7,5,4,11,12,17,6,15,14,3,2,1/E:(2,3)(9,10)(13,14)(16,17)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:41OOCCCC3CCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s3;s3;s7;s6;s6;s10;s1s12;s2s11;s13;s14s15;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s16;s16;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.773585 0.000000 4.886929 4.886816 0.000000 5.227196 5.916374 1.562913 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1.110109 5.725388 5.407081 2.179851 5.936389 6.226441 2.800411 6.340902 4.415359 4.797003 3.119799 2.580084 3.096127 2.534772 5.167017 6.738849 6.094986 6.764896 7.500411 7.006510 1.775696 0.000000 5.309368 2.708498 2.820371 4.001813 4.109567 2.184737 5.637996 2.508345 3.882494 6.281874 1.095535 3.436147 7.811600 3.902685 2.175731 8.672207 3.447046 4.666001 4.728592 3.935257 3.702022 6.215034 6.068906 2.281346 2.287460 3.591199 4.558616 3.715269 4.643573 6.168943 6.017626 0.000000 2.714488 5.308537 2.760313 2.874557 3.674937 2.187811 4.486022 4.275987 2.971054 5.660896 3.435412 1.097494 6.731771 2.175267 3.901918 7.986044 3.448729 2.217620 3.772732 4.568910 3.357587 5.090807 4.046939 4.703972 4.733651 4.909755 2.357078 3.536708 3.860295 6.278715 5.463302 4.354696 0.000000 7.721561 9.300378 6.705224 5.264124 4.248097 6.947583 2.806644 7.362516 7.714156 2.178286 7.731575 6.790543 1.109361 7.443293 8.304327 2.181506 8.188845 5.084207 5.489790 4.774966 4.437907 3.130269 2.575871 7.008103 8.427974 7.426881 7.587425 8.720349 7.841031 3.093545 2.535357 8.123657 6.442579 0.000000 8.827015 9.810067 6.741010 5.272284 4.255138 7.308225 2.812206 7.086334 7.750651 2.178730 8.060299 7.460499 1.109399 8.322045 8.860950 2.182199 8.999095 5.376954 5.189814 4.439938 4.787026 2.585616 3.134896 6.697004 8.185271 6.924750 7.821729 8.767913 7.665391 2.532001 3.093843 8.237540 7.151145 1.774767 0.000000 9.890999 10.817613 8.719304 7.350489 6.098163 8.965983 4.781649 9.069666 9.878132 3.540270 9.513406 8.986452 2.204883 9.545741 10.040447 1.105684 10.069772 7.392834 7.487556 6.257244 6.263021 4.942101 4.936441 8.499686 10.127424 9.077222 9.899951 10.846257 9.947329 3.820497 3.818552 9.734679 8.790651 2.531261 2.529446 0.000000 9.669021 9.823704 7.933669 6.716847 5.316547 8.213261 4.285033 8.021378 9.229559 2.842044 8.578444 8.489477 2.198221 9.090721 9.175144 1.106509 9.432214 7.014657 6.856240 5.191925 5.494956 4.479391 4.812577 7.314337 9.036366 8.038581 9.437568 10.118113 9.299630 2.617702 3.158931 8.632132 8.470241 3.108161 2.550057 1.787338 0.000000 8.667608 9.316897 7.905665 6.712170 5.313562 7.895344 4.282654 8.271048 9.200534 2.844449 8.272697 7.906159 2.197798 8.291833 8.640050 1.106455 8.661752 6.792517 7.088521 5.486273 5.195320 4.816584 4.466705 7.605816 9.261569 8.480179 9.244393 10.078872 9.447129 3.170930 2.615370 8.527457 7.879162 2.545844 3.108276 1.787198 1.785581 0.000000 2.615761 2.618742 5.510184 6.225386 6.236115 3.962591 7.298527 6.294507 6.167736 7.759330 3.458417 3.455287 9.009998 2.182929 2.181146 9.723867 1.091835 6.106534 7.296830 6.715260 5.281053 8.239283 7.117926 6.219649 6.256173 7.357332 6.028260 6.048281 7.255598 8.151481 7.013289 4.348912 4.350023 8.862103 9.788009 10.664378 10.073939 9.175446 0.000000 0.989220 5.607427 4.978447 5.098199 5.532668 3.935576 6.111971 6.400913 5.156711 6.975860 4.678066 2.523871 7.875461 1.985099 4.391249 8.934420 3.233445 4.363609 6.045923 6.466730 4.893104 6.896917 5.454306 6.682867 6.719884 7.160406 4.427735 5.469500 6.102722 7.739388 6.484503 5.762738 2.341649 7.373642 8.501125 9.665090 9.573149 8.582940 3.586966 0.000000 5.606035 0.989204 5.019120 6.101373 5.955216 3.926579 7.368977 4.831428 5.969405 7.707461 2.519680 4.672766 9.212487 4.391324 1.984694 9.819745 3.232191 6.602357 6.950764 5.817128 5.237176 8.125390 7.717323 4.452849 4.467488 5.896144 6.463871 5.632734 6.846024 7.602052 7.160723 2.332026 5.758488 9.490356 9.827283 10.902535 9.776308 9.440995 3.589408 6.366431 0.000000 0.5251857 0.2070337 0.1859919 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= 212 213 213 213 213 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 10020 LenP2D= 31895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.78D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 213 213 213 213 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -734.976404548998 -735.126869918624 -0.150465369626 -735.430679100491 -0.303809181867 -735.431343201455 -0.000664100964 -735.440385415912 -0.009042214457 -735.440868345835 -0.000482929923 -735.440888021220 -0.000019675385 -735.440891069198 -0.000003047979 -735.440877211133 0.000013858065 -735.440877608558 -0.000000397425 -735.440877548921 0.000000059637 -735.440877649344 -0.000000100423 -735.440877652336 -0.000000002993 -735.440877652484 -0.000000000148 -735.440877652506 -0.000000000022 -735.440877652515 -0.000000000010 -735.440877653 16 7.327049375022e+02 -4.143765708230e+03 1.459825267576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340132. IVT= 164256 IEndB= 164256 NGot= 4160749568 MDV= 3875661057 LenX= 3875661057 LenY= 3875613092 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.73334687e-01 1.08477208e+00 -3.32690196e-02 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 8 8 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 -0.014297116 -0.025624807 -0.013301844 -0.017867178 -0.022057251 0.014423126 0.004749025 0.010311490 -0.005012826 0.001329273 -0.001935061 0.007375393 0.000482430 -0.000109541 -0.003070381 0.035659388 0.049241400 0.007171001 -0.006055516 0.000094044 0.002125727 -0.000206146 -0.001575863 -0.000008322 -0.001003931 0.001502134 -0.001886482 -0.000690051 0.005763091 -0.008131418 -0.011526555 -0.011141885 0.016409389 -0.004749743 -0.012186542 -0.016287557 -0.001575337 -0.002989540 0.004937190 0.003173471 0.010083108 0.015956654 0.005285427 0.002392784 -0.019362760 0.006325145 -0.001834777 -0.001111304 -0.013003613 -0.019020924 0.002027919 -0.003186429 -0.003304886 -0.006805616 0.001596920 0.007803565 -0.000197247 -0.000684761 0.002635219 0.008175584 -0.004530514 -0.006578659 0.001261916 0.004299857 0.007214675 -0.001225739 0.000481270 -0.002260768 -0.008250847 0.002133888 -0.004344166 0.004057019 -0.005828789 0.001057936 0.001619692 0.003767094 0.003794196 -0.003175546 -0.000554622 -0.003447608 -0.005728466 -0.005497105 0.000466745 0.002261843 0.004343658 0.005357933 0.000745492 0.000727006 0.001673714 0.008030230 -0.003221091 -0.007174972 0.001111130 0.004433752 0.007412544 0.004084487 0.004535055 0.004458910 -0.005659092 -0.001590414 -0.000660750 -0.007956601 0.002448421 0.007595169 -0.001412885 0.007804335 -0.002722374 -0.001125317 0.001165804 0.001043637 0.007241509 -0.002585403 -0.006757492 0.000911642 -0.002494032 -0.003708087 0.000024853 0.005013873 0.002906433 -0.014499868 0.001393252 0.006627224 0.014258321 0.049241400 0.009152985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -735.457209633315 -735.457238376155 -0.000028742840 -735.457299821565 -0.000061445410 -735.457299435059 0.000000386506 -735.457300323892 -0.000000888833 -735.457300346740 -0.000000022848 -735.457300357993 -0.000000011253 -735.457300358440 -0.000000000447 -735.457300358486 -0.000000000046 -735.457300358489 -0.000000000003 -735.457300358 10 7.315749003081e+02 -4.111808908930e+03 1.444587580815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340132. IVT= 164256 IEndB= 164256 NGot= 4160749568 MDV= 3875661057 LenX= 3875661057 LenY= 3875613092 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.789253 -18.789161 -9.966475 -9.966261 -9.921053 -9.917143 -9.898542 -9.898062 -9.894411 -9.890784 -9.885737 -9.885347 -9.884885 -9.884354 -9.883438 -9.883080 -9.877131 -0.967506 -0.965811 -0.780331 -0.742443 -0.717603 -0.682870 -0.668147 -0.666693 -0.628424 -0.618450 -0.575610 -0.569686 -0.556367 -0.520796 -0.513298 -0.508747 -0.471184 -0.453654 -0.450455 -0.422017 -0.408538 -0.405627 -0.396425 -0.386472 -0.377083 -0.363156 -0.360812 -0.351619 -0.349923 -0.343724 -0.339797 -0.333387 -0.325663 -0.323220 -0.320207 -0.311256 -0.304434 -0.303443 -0.300701 -0.284398 -0.279398 -0.274409 -0.271664 -0.269695 -0.264615 -0.252184 -0.199953 -0.190063 -0.030960 -0.018307 0.027281 0.041261 0.066144 0.086778 0.091938 0.098710 0.099426 0.103077 0.110612 0.116743 0.119581 0.127704 0.139610 0.142788 0.150406 0.151923 0.154039 0.160229 0.165538 0.170956 0.177685 0.179757 0.181032 0.182368 0.189007 0.190670 0.200838 0.206975 0.211449 0.221061 0.223013 0.225680 0.233380 0.234444 0.240754 0.245259 0.254199 0.262782 0.266301 0.271901 0.279907 0.284898 0.291686 0.300673 0.307410 0.312569 0.317377 0.325519 0.329536 0.338891 0.351280 0.355673 0.356708 0.364392 0.365942 0.373540 0.383275 0.396757 0.400977 0.408391 0.410164 0.415743 0.425768 0.432847 0.437813 0.448405 0.452917 0.462408 0.473269 0.491005 0.494573 0.499528 0.504818 0.528583 0.539446 0.553799 0.559610 0.576946 0.585628 0.592460 0.607040 0.637082 0.663328 0.663866 0.673642 0.709075 0.719099 0.729070 0.745507 0.755088 0.788741 0.835317 0.851338 0.854093 0.885954 0.892481 0.916745 0.931862 0.949078 0.966182 0.970588 0.974944 0.989241 1.001656 1.003192 1.019240 1.045238 1.057714 1.071755 1.083928 1.086665 1.089966 1.100130 1.114563 1.126783 1.135932 1.144932 1.165207 1.173952 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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 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 41 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|41 H 1S|2S 1.13231 0.85944 0.94882 0.90110 1.26374 1.19878 0.99012 0.48140 0.43998 0.22356 1.13231 0.85944 0.94883 0.90099 1.26031 1.20177 0.99057 0.49185 0.43063 0.22468 1.17439 0.81390 0.72240 0.54359 0.85546 0.84719 0.86112 0.02906 -0.00462 -0.01156 1.17434 0.81412 0.72282 0.65573 0.85529 0.90002 0.88852 0.06816 0.17266 0.16359 1.17428 0.81418 0.72134 0.63430 0.87174 0.90049 0.88774 0.07789 0.15675 0.15433 1.17445 0.81387 0.75635 0.41885 0.79696 0.86322 0.90289 0.07076 -0.09847 -0.31840 1.17431 0.81421 0.72323 0.62231 0.87019 0.89461 0.88588 0.07848 0.14518 0.15770 1.17425 0.81423 0.72249 0.72778 0.91826 0.90743 0.88105 0.23670 0.23872 0.16645 1.17428 0.81422 0.72527 0.71056 0.90985 0.89104 0.89480 0.21768 0.18487 0.19965 1.17432 0.81423 0.72474 0.61313 0.86969 0.89473 0.88549 0.07298 0.15364 0.15422 1.17425 0.81403 0.73457 0.59452 0.85443 0.88021 0.92203 0.24154 0.15825 0.28710 1.17424 0.81406 0.73400 0.57104 0.85998 0.88144 0.91773 0.24489 0.18358 0.26531 1.17431 0.81428 0.72455 0.60669 0.86660 0.89356 0.88848 0.09175 0.14230 0.15452 1.17448 0.81394 0.77405 0.32221 0.85067 0.86008 0.81230 0.10190 0.01907 -0.05973 1.17448 0.81394 0.77433 0.31744 0.81154 0.90016 0.81073 0.12668 -0.01561 -0.07388 1.17426 0.81436 0.72494 0.68430 0.90224 0.89548 0.90096 0.20341 0.19407 0.20259 1.17425 0.81410 0.74122 0.58208 0.86229 0.91238 0.88589 0.22655 0.18972 0.13734 0.51621 0.29309 0.51374 0.29013 0.51531 0.28519 0.51264 0.26927 0.51363 0.29915 0.51363 0.30044 0.51293 0.26137 0.51161 0.27419 0.51131 0.26748 0.51326 0.27102 0.51049 0.26529 0.51103 0.28038 0.51358 0.29944 0.51331 0.29471 0.51572 0.24383 0.51479 0.26608 0.51419 0.29113 0.51426 0.29163 0.51142 0.27368 0.51097 0.27963 0.51087 0.27792 0.50651 0.21860 0.48553 0.16294 0.48536 0.16256 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 O O 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 -0.439245 -0.441373 0.169077 -0.415222 -0.393049 0.619516 -0.366093 -0.787360 -0.722221 -0.357174 -0.660935 -0.646256 -0.357034 0.331045 0.360197 -0.696611 -0.525807 0.190698 0.196129 0.199497 0.218090 0.187226 0.185924 0.225700 0.214203 0.221211 0.215721 0.224215 0.208594 0.186983 0.191982 0.240449 0.219128 0.194683 0.194114 0.214895 0.209391 0.211211 0.274888 0.351537 0.352075 0.00000 7.51070965e-01 1.15083327e+00 -8.92413137e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9090 2.9251 -0.0227 3.4930 -116.3760 -111.2462 -92.9643 -6.7422 -3.2045 2.7536 -9.5138 -4.3840 13.8978 -6.7422 -3.2045 2.7536 -24.8622 5.3910 -2.9884 -1.2556 23.9627 10.4797 -42.9056 -3.6039 -0.8058 -2.2327 -6107.1363 -1848.4621 -759.7983 33.4136 -14.5835 67.0916 -17.0728 -21.3122 27.7606 -1348.0062 -1123.8778 -514.7596 28.7268 1.0904 0.9975 0 -735.4573004 6.188E-9 1.964E-5 -7.0732772,-3.2594172,10.3326944,-5.0126842,-2.3824577,2.0472064 C01 [X(C15H24O2)] 0.751071 1.1508333 -0.0089241 @ -0.000007684 -0.000025918 0.000018542 0.000000245 -0.000011729 -0.000009575 0.000025440 0.000030781 -0.000026926 0.000010660 -0.000008128 0.000007186 0.000008743 0.000002048 0.000008183 0.000022392 0.000068867 0.000019584 0.000001058 0.000003574 0.000006169 0.000000177 -0.000019694 -0.000016597 -0.000034108 0.000018828 -0.000013841 -0.000007395 0.000013481 -0.000011690 -0.000050617 -0.000069990 0.000015959 -0.000048187 -0.000099027 -0.000021281 0.000014455 -0.000013995 0.000019104 0.000030255 0.000052943 -0.000003001 0.000022225 0.000045414 0.000002860 0.000008985 -0.000001928 -0.000001543 -0.000020760 -0.000020645 0.000008850 0.000011292 0.000006646 -0.000009750 -0.000001500 -0.000007226 -0.000002948 -0.000000800 0.000004559 0.000010801 -0.000006081 0.000008839 -0.000001238 0.000003230 0.000004442 -0.000007432 -0.000004189 -0.000005529 -0.000005090 0.000005059 -0.000011022 -0.000004710 -0.000008091 -0.000002656 -0.000007923 0.000001137 0.000005396 -0.000016587 0.000001440 -0.000016101 0.000002547 -0.000000021 -0.000001788 -0.000008137 0.000007325 0.000005166 -0.000008185 0.000002712 0.000004958 0.000009858 -0.000000690 -0.000003775 0.000011698 0.000013430 0.000022965 0.000008262 -0.000006628 -0.000015703 -0.000006179 -0.000006030 -0.000002793 -0.000005887 0.000001127 0.000007840 -0.000004830 0.000008928 0.000002023 0.000004591 -0.000003294 0.000007337 0.000014037 -0.000005002 -0.000002422 0.000009399 0.000004900 0.000004977 0.000008602 0.000010140 -0.000002750 -0.000028287 -0.000004275 0.000021735 0.000035405 212.15929999999992 AuxInfo=1/0/N:16,8,9,13,10,7,5,4,11,12,17,6,15,14,3,2,1/E:(2,3)(9,10)(13,14)(16,17)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:41OOCCCC3CCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s3;s3;s7;s6;s6;s10;s1s12;s2s11;s13;s14s15;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s16;s16;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000091870 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:16,8,9,13,10,7,5,4,11,12,17,6,15,14,3,2,1/E:(2,3)(9,10)(13,14)(16,17)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:41OOCCCC3CCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s3;s3;s7;s6;s6;s10;s1s12;s2s11;s13;s14s15;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s16;s16;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16110.inp" -scrdir="/scratch/" chk=000091870-Freq.chk nprocshared=8 mem=31GB #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 000091870 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000093 0.000029 0.086026 0.026904 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.360646e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1200.1890925127 218 504 218 65 65 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 41 41 41 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 0 212.15929999999992 AuxInfo=1/0/N:16,8,9,13,10,7,5,4,11,12,17,6,15,14,3,2,1/E:(2,3)(9,10)(13,14)(16,17)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:41OOCCCC3CCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s3;s3;s7;s6;s6;s10;s1s12;s2s11;s13;s14s15;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s16;s16;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.783982 0.000000 5.034204 5.066455 0.000000 5.340876 6.082376 1.568511 0.000000 5.646032 5.963116 2.639138 1.544749 0.000000 3.761983 3.756945 1.548037 2.557808 3.123432 0.000000 6.378880 7.311923 4.002078 2.570405 1.546079 4.508982 0.000000 6.327183 5.177707 1.551078 2.544061 3.146508 2.577532 4.573632 0.000000 5.365548 5.966486 1.559707 2.534420 3.962628 2.524756 5.097419 2.511725 0.000000 7.124799 7.673405 5.218303 3.956111 2.580812 5.502827 1.545213 5.575253 6.478083 0.000000 4.214551 2.470095 2.596437 3.706077 3.894240 1.415544 5.361682 2.909279 3.612112 6.079550 0.000000 2.470534 4.211569 2.563876 3.070130 3.646274 1.420428 4.717369 3.897869 3.094774 5.730485 2.434671 0.000000 8.135198 9.132512 6.554965 5.153464 3.965514 6.893165 2.583075 6.985666 7.677561 1.545909 7.562632 6.959999 0.000000 1.407883 3.676938 3.871019 4.401321 4.704051 2.459945 5.697835 5.035778 4.396353 6.477788 2.807440 1.414220 7.675957 0.000000 3.674649 1.407571 3.894673 4.864320 4.899245 2.458033 6.238878 4.326702 4.772985 6.787627 1.418498 2.804625 8.223087 2.410079 0.000000 9.095575 9.760371 7.794128 6.496208 5.157299 7.999725 3.961365 8.095579 9.027407 2.576526 8.480053 8.096076 1.544016 8.654640 9.013222 0.000000 2.392187 2.392161 4.418395 5.171482 5.265455 2.870756 6.407438 5.234475 5.116911 6.987292 2.466279 2.463975 8.292418 1.409049 1.405949 9.110002 0.000000 4.776227 6.425444 2.195562 1.109455 2.169190 2.809158 2.744349 3.500252 2.720188 4.200261 4.136465 2.776506 5.210315 4.083592 5.099324 6.622212 5.104352 0.000000 6.361156 7.023687 2.179735 1.110234 2.181054 3.501915 2.832087 2.737717 2.720573 4.264236 4.600530 4.081100 5.305923 5.452643 5.850526 6.703754 6.230322 1.772121 0.000000 6.480275 6.002787 2.922163 2.188831 1.108594 3.545130 2.174099 2.839617 4.325767 2.799858 4.018578 4.380324 4.244953 5.404313 5.121188 5.266894 5.744145 3.091768 2.516103 0.000000 4.871667 5.136389 2.847877 2.179797 1.108192 2.735432 2.178754 3.481710 4.264513 2.810890 3.321051 3.111668 4.251579 3.924064 4.092185 5.273129 4.373757 2.555557 3.094842 1.777102 0.000000 7.238575 8.142981 4.298142 2.798231 2.183895 5.119746 1.110723 4.725347 5.203877 2.180812 6.043147 5.426698 2.813118 6.540767 7.058314 4.253793 7.298318 3.044944 2.604591 2.535087 3.096397 0.000000 5.845842 7.524012 4.253214 2.797372 2.180476 4.599256 1.110592 5.139330 5.162276 2.179158 5.603354 4.470421 2.809655 5.385009 6.349944 4.246894 6.276620 2.509112 3.174988 3.090807 2.529880 1.776507 0.000000 6.515656 4.880503 2.221175 2.852236 2.868792 2.853695 4.313759 1.104369 3.502584 5.044554 2.853275 4.198225 6.520448 5.187127 4.188087 7.478503 5.208967 3.883414 3.168108 2.280019 3.088928 4.576803 5.027827 0.000000 6.554849 4.903903 2.209519 3.520963 4.187707 2.876970 5.651911 1.105884 2.734302 6.622380 2.874624 4.229406 8.059946 5.223590 4.216341 9.133880 5.244231 4.362421 3.729960 3.878853 4.376046 5.828663 6.173478 1.790790 0.000000 7.195755 6.277034 2.183742 2.728988 3.429213 3.524550 4.636631 1.105545 2.753081 5.703131 4.007357 4.728609 6.998649 5.970208 5.425712 8.161444 6.285191 3.718355 2.455355 3.025312 4.052692 4.523433 5.269820 1.783629 1.783250 0.000000 4.793601 6.297354 2.218481 2.789682 4.247319 2.783595 5.189317 3.495096 1.104917 6.623320 4.045431 2.805824 7.710229 4.068223 4.997286 9.107718 5.032823 2.511701 3.084728 4.846562 4.461512 5.349934 5.014866 4.388640 3.774577 3.762911 0.000000 5.549784 5.672010 2.209627 3.512398 4.821706 2.777628 6.076356 2.772803 1.105369 7.387309 3.534613 3.433482 8.656978 4.530712 4.608582 9.956842 5.049335 3.748765 3.741541 5.072191 4.993718 6.230831 6.175500 3.790078 2.533700 3.143111 1.785305 0.000000 6.389347 6.933603 2.203110 2.769348 4.238049 3.495736 5.212985 2.733370 1.106619 6.644542 4.539949 4.113280 7.751174 5.458548 5.786067 9.145983 6.194570 3.053223 2.488457 4.487095 4.784667 5.081289 5.356034 3.772481 3.036129 2.510091 1.788304 1.793114 0.000000 7.804459 7.705502 5.365722 4.249141 2.812468 5.752649 2.181150 5.405968 6.703865 1.110325 6.160182 6.224094 2.179782 7.004382 6.950621 2.805186 7.356418 4.743372 4.443716 2.574268 3.140308 2.537039 3.095914 4.733637 6.428974 5.466980 7.020605 7.550301 6.802897 0.000000 6.530949 7.044846 5.325677 4.244986 2.806532 5.290716 2.179837 5.767160 6.667521 1.110109 5.725389 5.407081 2.179850 5.936389 6.226441 2.800411 6.340902 4.415359 4.797003 3.119800 2.580084 3.096127 2.534772 5.167017 6.738849 6.094986 6.764896 7.500412 7.006510 1.775697 0.000000 5.309368 2.708499 2.820370 4.001813 4.109567 2.184737 5.637996 2.508344 3.882493 6.281873 1.095534 3.436147 7.811600 3.902685 2.175731 8.672207 3.447046 4.666001 4.728592 3.935257 3.702023 6.215034 6.068906 2.281346 2.287460 3.591199 4.558616 3.715269 4.643572 6.168942 6.017626 0.000000 2.714489 5.308537 2.760313 2.874558 3.674938 2.187811 4.486023 4.275987 2.971054 5.660896 3.435412 1.097494 6.731771 2.175267 3.901918 7.986045 3.448730 2.217620 3.772732 4.568911 3.357588 5.090808 4.046939 4.703972 4.733651 4.909755 2.357078 3.536708 3.860295 6.278715 5.463302 4.354696 0.000000 7.721562 9.300379 6.705224 5.264124 4.248097 6.947583 2.806644 7.362516 7.714156 2.178286 7.731575 6.790543 1.109362 7.443293 8.304327 2.181506 8.188846 5.084207 5.489790 4.774966 4.437907 3.130269 2.575870 7.008103 8.427974 7.426881 7.587425 8.720350 7.841031 3.093546 2.535358 8.123657 6.442579 0.000000 8.827016 9.810068 6.741010 5.272284 4.255138 7.308226 2.812206 7.086334 7.750651 2.178730 8.060300 7.460499 1.109399 8.322045 8.860950 2.182199 8.999096 5.376955 5.189814 4.439939 4.787026 2.585616 3.134896 6.697003 8.185271 6.924750 7.821730 8.767914 7.665392 2.532000 3.093843 8.237540 7.151145 1.774767 0.000000 9.890999 10.817613 8.719304 7.350488 6.098163 8.965983 4.781648 9.069666 9.878132 3.540270 9.513406 8.986452 2.204884 9.545741 10.040447 1.105684 10.069772 7.392833 7.487556 6.257244 6.263020 4.942101 4.936440 8.499686 10.127424 9.077221 9.899951 10.846257 9.947329 3.820497 3.818552 9.734679 8.790652 2.531261 2.529445 0.000000 9.669021 9.823704 7.933669 6.716846 5.316547 8.213261 4.285033 8.021378 9.229559 2.842044 8.578444 8.489476 2.198222 9.090720 9.175143 1.106509 9.432214 7.014657 6.856240 5.191925 5.494955 4.479391 4.812576 7.314337 9.036366 8.038580 9.437568 10.118114 9.299629 2.617702 3.158931 8.632132 8.470242 3.108161 2.550057 1.787337 0.000000 8.667608 9.316897 7.905665 6.712169 5.313562 7.895344 4.282654 8.271048 9.200534 2.844450 8.272697 7.906159 2.197799 8.291832 8.640050 1.106455 8.661752 6.792517 7.088521 5.486274 5.195319 4.816583 4.466705 7.605816 9.261568 8.480179 9.244393 10.078872 9.447129 3.170930 2.615370 8.527457 7.879163 2.545844 3.108276 1.787199 1.785581 0.000000 2.615761 2.618741 5.510183 6.225386 6.236115 3.962591 7.298527 6.294507 6.167737 7.759329 3.458417 3.455287 9.009998 2.182929 2.181146 9.723867 1.091835 6.106534 7.296829 6.715260 5.281053 8.239282 7.117926 6.219648 6.256172 7.357332 6.028260 6.048281 7.255597 8.151480 7.013289 4.348911 4.350023 8.862103 9.788009 10.664378 10.073938 9.175445 0.000000 0.989220 5.607426 4.978447 5.098199 5.532668 3.935576 6.111971 6.400913 5.156712 6.975860 4.678066 2.523872 7.875461 1.985099 4.391248 8.934421 3.233445 4.363609 6.045923 6.466731 4.893104 6.896917 5.454306 6.682866 6.719884 7.160406 4.427736 5.469500 6.102722 7.739387 6.484503 5.762738 2.341649 7.373642 8.501126 9.665091 9.573148 8.582940 3.586966 0.000000 5.606035 0.989204 5.019120 6.101374 5.955217 3.926579 7.368977 4.831428 5.969405 7.707461 2.519680 4.672766 9.212487 4.391324 1.984694 9.819746 3.232191 6.602357 6.950764 5.817128 5.237177 8.125390 7.717323 4.452849 4.467488 5.896144 6.463871 5.632735 6.846023 7.602052 7.160723 2.332027 5.758489 9.490356 9.827283 10.902535 9.776308 9.440995 3.589408 6.366431 0.000000 C15H24O2 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 0 212.15929999999992 AuxInfo=1/0/N:16,8,9,13,10,7,5,4,11,12,17,6,15,14,3,2,1/E:(2,3)(9,10)(13,14)(16,17)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:41OOCCCC3CCCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s3;s3;s7;s6;s6;s10;s1s12;s2s11;s13;s14s15;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s16;s16;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5251857 0.2070337 0.1859919 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= 11325 NPrTT= 56374 LenC2= 10020 LenP2D= 31895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.78D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -735.025188350794 -735.159903705198 -0.134715354404 -735.447066830615 -0.287163125417 -735.449431243218 -0.002364412604 -735.456757128808 -0.007325885590 -735.457213062661 -0.000455933853 -735.457231480189 -0.000018417528 -735.457235049953 -0.000003569764 -735.457341619183 -0.000106569230 -735.457341970037 -0.000000350853 -735.457341900476 0.000000069561 -735.457342005308 -0.000000104833 -735.457342007856 -0.000000002547 -735.457342007985 -0.000000000130 -735.457342008073 -0.000000000088 -735.457342008070 0.000000000003 -735.457342008 16 7.315747077265e+02 -4.111808477166e+03 1.444587334918e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340500. IVT= 164624 IEndB= 164624 NGot= 4160749568 MDV= 3875660689 LenX= 3875660689 LenY= 3875612724 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= 23871 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290187818. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 2.56D+02 8.09D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 3.31D+01 9.60D-01. 123 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 9.18D-02 2.65D-02. 123 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 4.15D-05 1.01D-03. 54 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 7.47D-09 9.42D-06. 4 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 4.56D-13 8.13D-08. 3 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 5.21D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 553 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.938 16.292 170.309 -10.843 4.150 168.462 234.976 52.228 294.472 -32.768 17.265 329.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2091.300S 2017-06-18T19:04:03.000+02:00 -18.78926 -18.78916 -9.96648 -9.96627 -9.92106 -9.91716 -9.89855 -9.89808 -9.89441 -9.89078 -9.88574 -9.88535 -9.88489 -9.88435 -9.88344 -9.88308 -9.87713 -0.96751 -0.96581 -0.78034 -0.74244 -0.71760 -0.68287 -0.66815 -0.66669 -0.62842 -0.61845 -0.57561 -0.56969 -0.55637 -0.52080 -0.51330 -0.50875 -0.47119 -0.45366 -0.45046 -0.42202 -0.40854 -0.40563 -0.39642 -0.38647 -0.37708 -0.36316 -0.36081 -0.35162 -0.34992 -0.34373 -0.33980 -0.33339 -0.32567 -0.32322 -0.32021 -0.31126 -0.30444 -0.30344 -0.30070 -0.28440 -0.27940 -0.27441 -0.27166 -0.26969 -0.26462 -0.25218 -0.19995 -0.19007 -0.03097 -0.01831 0.02728 0.04126 0.06615 0.08678 0.09194 0.09871 0.09942 0.10308 0.11061 0.11674 0.11958 0.12770 0.13961 0.14279 0.15040 0.15192 0.15404 0.16023 0.16554 0.17096 0.17769 0.17975 0.18103 0.18237 0.18900 0.19067 0.20084 0.20697 0.21145 0.22106 0.22301 0.22568 0.23338 0.23445 0.24075 0.24526 0.25420 0.26278 0.26629 0.27190 0.27991 0.28489 0.29168 0.30071 0.30741 0.31257 0.31738 0.32552 0.32954 0.33889 0.35128 0.35567 0.35669 0.36439 0.36594 0.37353 0.38327 0.39675 0.40098 0.40839 0.41016 0.41574 0.42577 0.43285 0.43781 0.44840 0.45291 0.46240 0.47327 0.49100 0.49457 0.49952 0.50481 0.52858 0.53944 0.55380 0.55961 0.57695 0.58562 0.59245 0.60703 0.63707 0.66332 0.66383 0.67362 0.70906 0.71909 0.72909 0.74549 0.75508 0.78874 0.83532 0.85133 0.85409 0.88595 0.89248 0.91674 0.93186 0.94908 0.96618 0.97059 0.97495 0.98923 1.00165 1.00319 1.01924 1.04524 1.05771 1.07175 1.08393 1.08667 1.08997 1.10013 1.11456 1.12678 1.13593 1.14494 1.16521 1.17396 1.18265 1.19233 1.20482 1.21458 1.25711 1.27000 1.28095 1.29350 1.30996 1.40214 1.42844 1.47079 1.54135 1.69554 1.75399 22.31911 22.50435 22.53308 22.56769 22.59456 22.61560 22.63432 22.64483 22.66648 22.68228 22.69144 22.69563 22.71381 22.72603 22.79069 41.50925 41.53495 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 O O 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 -0.439246 -0.441369 0.169003 -0.414992 -0.393103 0.619320 -0.366095 -0.787333 -0.722187 -0.357213 -0.660919 -0.646192 -0.357039 0.331063 0.360203 -0.696631 -0.525869 0.190657 0.196078 0.199496 0.218110 0.187234 0.185933 0.225697 0.214201 0.221198 0.215724 0.224219 0.208588 0.187001 0.192000 0.240452 0.219165 0.194690 0.194123 0.214897 0.209401 0.211215 0.274899 0.351539 0.352079 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 O O C C C C C C C C C C C C C C C -0.087707 -0.089290 0.169003 -0.028257 0.024504 0.619320 0.007073 -0.126238 -0.073655 0.021788 -0.420467 -0.427027 0.031774 0.331063 0.360203 -0.061117 -0.250970 0.00000 7.14249124e-01 1.17339073e+00 -3.74382896e-02 1.67938422e+02 1.62915633e+01 1.70308858e+02 -1.08432909e+01 4.15024956e+00 1.68461697e+02 -8.1092 -0.0003 -0.0002 0.0005 2.4762 10.9698 20.8955 23.3171 33.4510 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7714 23.0652 33.4218 63.6122 75.1420 105.3286 121.1301 150.3499 174.7224 182.0528 212.9985 221.4986 232.0364 232.4599 243.4679 269.1240 292.4237 304.1009 319.4914 344.6421 348.2872 349.7189 373.1458 399.5571 447.8203 485.5554 501.9409 515.8582 543.6066 559.6442 596.2376 627.1480 691.4221 720.7935 734.6610 780.1704 806.2395 830.6519 834.6685 859.4512 870.4326 886.5445 911.8020 929.1564 942.2946 965.6814 977.2604 983.5404 995.3408 1012.5247 1039.7383 1068.7257 1075.4991 1082.2909 1107.8431 1111.9186 1127.6938 1158.4421 1160.6812 1191.2466 1198.7462 1201.7885 1225.2367 1234.0341 1257.2861 1281.3710 1283.0881 1285.3737 1295.2981 1296.9983 1323.5484 1329.4758 1348.7719 1349.9638 1374.7691 1388.4804 1392.9145 1397.5415 1428.9324 1456.5900 1460.6322 1464.2354 1469.0175 1470.7312 1473.9397 1476.7960 1481.3493 1483.4295 1487.5463 1494.6533 1516.4981 1610.3814 1630.6068 2947.3732 2954.2495 2956.3852 2965.8968 2971.5562 2971.9010 2973.2934 2977.5284 2985.5408 2999.0628 3004.9672 3026.7183 3043.6711 3065.3908 3068.7067 3070.5778 3070.6515 3076.8305 3079.9422 3118.3617 3138.4447 3193.3704 3582.6947 3583.7006 4.9571 4.6782 1.5528 3.3800 3.3524 1.6521 2.7067 2.5436 3.5286 3.3712 4.0612 3.3939 2.6744 1.2291 1.0894 3.2298 2.9013 1.1400 2.6016 1.1331 1.1633 3.2739 3.0547 2.8519 2.7690 3.3549 5.6627 4.0594 3.8230 3.8683 4.2951 3.5972 1.7606 1.0677 1.1175 1.2955 3.0106 1.4584 1.6764 1.7731 1.3331 1.9558 2.2606 1.7075 1.7370 2.9813 1.4760 6.0321 1.5505 2.5828 2.7691 2.3495 1.5152 2.0685 1.8726 1.5491 1.6140 1.4909 2.1222 1.7283 1.3784 2.5826 1.7244 1.4252 1.4632 1.3390 1.0681 1.2404 1.2561 1.2521 1.5158 2.9951 1.5144 1.6676 1.2095 1.2158 1.3213 4.8815 3.4826 1.0733 1.0691 1.0741 1.0660 1.0635 1.0748 1.0425 1.0807 1.0559 1.0865 1.0620 2.7278 6.8832 6.2888 1.0588 1.0588 1.0587 1.0591 1.0448 1.0378 1.0474 1.0366 1.0969 1.0985 1.1019 1.1043 1.1045 1.0997 1.1007 1.0991 1.0992 1.0997 1.0987 1.0898 1.0903 1.0934 1.0660 1.0659 0.0013 0.0015 0.0010 0.0081 0.0112 0.0108 0.0234 0.0339 0.0635 0.0658 0.1086 0.0981 0.0848 0.0391 0.0380 0.1378 0.1462 0.0621 0.1565 0.0793 0.0831 0.2359 0.2506 0.2683 0.3272 0.4660 0.8406 0.6365 0.6656 0.7138 0.8996 0.8336 0.4959 0.3268 0.3554 0.4646 1.1530 0.5929 0.6881 0.7717 0.5951 0.9057 1.1073 0.8685 0.9087 1.6380 0.8305 3.4380 0.9050 1.5601 1.7637 1.5811 1.0326 1.4276 1.3541 1.1284 1.2093 1.1789 1.6845 1.4451 1.1671 2.1977 1.5252 1.2787 1.3628 1.2953 1.0360 1.2075 1.2417 1.2410 1.5645 3.1191 1.6232 1.7906 1.3469 1.3810 1.5105 5.6174 4.1897 1.3417 1.3439 1.3568 1.3554 1.3553 1.3757 1.3396 1.3972 1.3690 1.4165 1.3978 3.6962 10.5172 9.8518 5.4190 5.4447 5.4521 5.4889 5.4358 5.4003 5.4556 5.4148 5.7606 5.8215 5.8626 5.9607 6.0284 6.0884 6.1069 6.1057 6.1064 6.1339 6.1408 6.2437 6.3272 6.5695 8.0615 8.0653 0.2449 0.1031 0.0153 0.0833 0.0469 0.0046 0.0109 0.0916 0.1072 0.9290 7.2200 1.9310 0.0372 0.0095 0.0332 1.0901 1.3055 0.1504 0.5535 267.9798 0.5690 3.2784 0.9481 0.7022 1.4712 2.9375 19.2458 0.5058 10.4784 3.1537 0.0506 0.0036 34.2838 11.9565 0.3510 4.0424 1.9189 0.2251 18.9552 53.2249 0.6321 9.7812 10.7523 7.3010 5.8360 121.3187 14.9721 3.7545 1.6164 2.3426 7.7147 0.7367 2.4250 1.2923 51.6428 142.8833 32.7884 80.6349 12.9415 0.4665 20.4221 10.1359 2.4344 4.0520 0.6044 1.4718 0.4906 1.2075 9.5000 57.2443 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