Gaussian 09 GINC-KIMIK2065 CBGUSER 000132564 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:17,9,6,14,15,12,16,13,11,8,5,7,10,4,3,2,1/CRV:4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35ONNC3C3CC3C3CC3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s4;s6;s1s5;s2s8;s8;s1s9;s7;s10s14;s3s12;s2;s6;s6;s9;s9;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7961.inp" -scrdir="/scratch/" chk=000132564.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 000132564 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 9 10 11 12 12 12 13 13 14 14 15 16 16 17 17 17 10 13 7 11 17 16 34 35 5 7 8 6 10 9 18 19 14 11 12 13 20 21 15 22 16 23 24 25 26 15 27 28 29 30 31 32 33 1.3749 1.43 1.3769 1.3677 1.4472 1.459 1.0192 1.0191 1.4185 1.3966 1.427 1.506 1.4113 1.5206 1.0905 1.0963 1.3968 1.3752 1.4777 1.5184 1.0975 1.0949 1.3966 1.0821 1.5404 1.0994 1.0942 1.0951 1.0971 1.3948 1.0848 1.0879 1.0968 1.0948 1.093 1.093 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 11 16 16 34 5 5 7 4 4 6 5 5 5 9 9 18 2 2 4 4 4 11 6 6 6 13 13 20 1 1 5 2 2 8 8 8 8 16 16 23 1 1 1 9 9 25 7 7 15 10 10 14 3 3 3 12 12 29 2 2 2 31 31 32 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 11 17 17 34 35 35 7 8 8 6 10 10 9 18 19 18 19 19 4 14 14 11 12 12 13 20 21 20 21 21 5 15 15 8 22 22 16 23 24 23 24 24 9 25 26 25 26 26 15 27 27 14 28 28 12 29 30 29 30 30 31 32 33 32 33 33 115.1992 110.2365 125.5087 124.2546 109.6035 109.3733 106.3277 119.4704 133.8976 106.6319 122.211 117.6425 120.137 110.8787 111.4193 108.6791 107.3517 109.6989 108.7793 107.3471 129.7868 122.8661 107.9849 127.5357 124.4776 108.8151 109.4549 110.3106 109.4047 110.9374 107.8982 123.3318 115.2022 121.4396 107.7996 121.2786 130.9217 112.5714 108.7977 111.2975 108.367 110.793 104.6462 111.8518 107.1504 109.0725 109.6009 111.6872 107.273 117.4716 121.8592 120.6689 121.0883 120.0385 118.8725 112.0337 108.7592 108.948 109.55 110.8642 106.5116 108.3919 108.4 109.6555 110.8271 109.766 109.768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 10 11 11 17 17 7 7 17 17 7 7 7 11 11 11 34 34 34 35 35 35 7 7 8 8 5 5 8 8 5 5 7 7 4 4 4 10 10 10 4 4 6 6 5 5 5 18 18 18 19 19 19 2 2 4 4 4 4 12 12 4 4 4 11 11 11 6 6 6 20 20 20 21 21 21 1 1 5 5 8 8 8 23 23 23 24 24 24 7 7 27 27 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 10 10 13 13 13 7 7 7 7 11 11 11 11 17 17 17 17 17 17 16 16 16 16 16 16 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 6 6 10 10 10 10 9 9 9 9 9 9 9 9 9 14 14 14 14 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 5 15 9 25 26 4 14 4 14 8 22 8 22 31 32 33 31 32 33 12 29 30 12 29 30 6 10 6 10 2 14 2 14 11 12 11 12 9 18 19 9 18 19 1 15 1 15 13 20 21 13 20 21 13 20 21 15 27 15 27 2 22 2 22 16 23 24 16 23 24 1 25 26 1 25 26 1 25 26 14 28 14 28 3 29 30 3 29 30 3 29 30 10 28 10 28 15.9786 -165.8671 -47.0991 -167.2322 76.9513 -0.0947 179.9903 -179.9374 0.1476 0.0686 -179.8571 179.9136 -0.012 -60.2749 60.0886 179.9105 119.9037 -119.7328 0.0891 -59.4279 61.8173 177.5358 -175.6323 -54.3872 61.3314 179.9158 -1.2029 0.0674 178.9487 -179.8041 0.1181 0.0819 -179.9959 179.8206 -0.6605 -0.0416 179.4773 -163.2479 -43.7423 76.1029 17.8981 137.4037 -102.7512 179.845 1.8023 -1.2495 -179.2922 -46.4206 73.0912 -168.3355 -168.3364 -48.8246 69.7488 73.6224 -166.8658 -48.2925 -179.6796 0.1531 0.417 -179.7503 -0.0153 179.9006 -179.5525 0.3634 90.5507 -149.3198 -34.5253 -90.0044 30.1251 144.9196 63.2035 -178.1075 -59.3687 -56.3395 62.3495 -178.9117 -175.2632 -56.5743 62.1646 -179.5036 0.8056 -1.311 178.9982 -178.7496 60.4622 -56.8029 60.8728 -59.9155 -177.1806 -53.3985 -174.1867 68.5482 0.1714 179.8656 -179.6634 0.0309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8827 LenP2D= 29273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.86D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00276 0.00734 0.01064 0.01080 0.01125 0.01416 0.01511 0.01602 0.01749 0.01904 0.02024 0.02073 0.02124 0.02133 0.02147 0.02174 0.02244 0.02423 0.03617 0.03671 0.03779 0.04459 0.04654 0.04967 0.05243 0.05519 0.05651 0.05792 0.06342 0.07391 0.07612 0.07894 0.08260 0.09144 0.09327 0.09539 0.11119 0.11718 0.12627 0.12740 0.13424 0.15655 0.15933 0.15999 0.16000 0.16018 0.16038 0.16087 0.16415 0.19378 0.19728 0.21787 0.22257 0.22627 0.23968 0.24618 0.24820 0.24952 0.25025 0.26345 0.26436 0.28299 0.29342 0.29839 0.31030 0.32676 0.33833 0.33971 0.34013 0.34124 0.34145 0.34289 0.34297 0.34366 0.34377 0.34471 0.34477 0.34525 0.34958 0.35042 0.35273 0.35421 0.35823 0.37123 0.39022 0.39587 0.39778 0.41726 0.43073 0.44075 0.44492 0.44992 0.45902 0.46343 0.47334 0.48258 0.50490 0.51496 RFO step: Lambda=-2.66634503D-07. 1 2 3 0.00077360 0.00000116 0.00000000 0.00000259 0.00000234 0.00000234 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 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 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 2.68158 2.79112 2.64888 2.64527 2.76158 2.79046 1.93803 1.93598 2.70689 2.72467 2.75983 2.88378 2.67662 2.91942 2.08641 2.09698 2.67044 2.64250 2.85748 2.89836 2.09114 2.09024 2.69357 2.05923 2.93385 2.09724 2.08567 2.08290 2.09836 2.65033 2.06907 2.06758 2.11118 2.09112 2.09075 2.09090 2.08215 2.01234 1.88707 2.18599 2.21001 1.98590 2.00045 1.95025 2.08380 2.33723 1.86210 2.14337 2.04011 2.09969 1.94682 1.92605 1.91679 1.91388 1.90800 1.84975 1.88897 2.25186 2.14234 1.85594 2.25835 2.16820 1.91346 1.92462 1.93137 1.89597 1.91865 1.87920 2.15251 1.98642 2.14419 1.93069 2.10552 2.24696 1.97566 1.91048 1.95032 1.88598 1.88111 1.85535 1.93639 1.82460 1.89782 1.96487 1.92989 1.90658 2.04906 2.12814 2.10597 2.10660 2.05710 2.11946 1.92690 1.99808 1.88857 1.88610 1.90486 1.85660 1.93974 1.94010 1.90893 1.89262 1.89046 1.89065 0.25112 -2.90193 -0.80139 -2.92377 1.32471 -0.00058 3.13657 -3.12683 0.01032 0.00307 -3.13200 3.12905 -0.00602 -1.06463 1.04519 3.13211 2.09514 -2.07823 0.00869 -1.02951 1.10333 -3.11310 2.97897 -1.17137 0.89538 3.12565 -0.01102 -0.02911 3.11740 3.12973 -0.00776 -0.00196 -3.13945 -3.12588 0.05501 0.00373 -3.09856 -2.85769 -0.72567 1.30733 0.27882 2.41084 -1.83934 -3.13025 0.02382 0.01613 -3.11298 -0.80349 1.28326 -2.92267 -2.94250 -0.85575 1.22151 1.31977 -2.87667 -0.79941 -3.12240 0.01270 0.01417 -3.13391 -0.00423 3.13017 3.10063 -0.04815 1.50052 -2.67769 -0.62722 -1.59546 0.50951 2.55999 1.08755 3.12551 -1.01969 -1.01668 1.02129 -3.12391 -3.06882 -1.03086 1.10712 3.13509 0.00138 -0.01790 3.13158 -3.05443 1.03136 -0.98073 1.10993 -1.08746 -3.09955 -0.88841 -3.08580 1.18529 -0.00166 3.13176 -3.13685 -0.00343 0.00002 -0.00010 0.00004 0.00006 -0.00004 0.00014 0.00003 0.00004 -0.00008 0.00008 0.00008 0.00002 0.00000 0.00000 0.00002 0.00003 -0.00002 -0.00006 0.00006 0.00006 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00004 -0.00004 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00002 0.00003 0.00002 -0.00005 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00004 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00003 0.00005 -0.00005 0.00001 -0.00001 0.00004 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00005 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00029 -0.00049 0.00000 0.00006 0.00017 0.00025 0.00020 0.00018 -0.00002 0.00013 0.00007 0.00018 0.00008 0.00015 0.00000 0.00000 0.00002 0.00010 0.00007 0.00009 0.00007 0.00001 -0.00001 0.00003 -0.00011 0.00008 0.00004 0.00006 0.00013 0.00005 0.00002 0.00004 0.00008 0.00006 0.00001 0.00001 0.00003 0.00020 0.00002 0.00004 -0.00006 -0.00025 -0.00036 -0.00031 0.00002 -0.00002 0.00001 -0.00002 0.00007 -0.00005 -0.00007 0.00003 -0.00004 -0.00003 0.00000 0.00011 -0.00001 0.00008 -0.00007 -0.00003 0.00000 0.00004 -0.00004 -0.00008 0.00003 -0.00009 0.00015 0.00004 -0.00006 0.00018 -0.00012 0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00014 0.00010 0.00010 -0.00010 -0.00001 0.00015 0.00020 -0.00003 -0.00009 -0.00021 0.00001 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0.00054 0.00054 0.00058 -0.00341 -0.00311 -0.00320 -0.00338 -0.00308 -0.00317 -0.00005 0.00006 -0.00008 0.00003 -0.00013 -0.00003 -0.00011 -0.00002 -0.00011 0.00005 -0.00013 0.00002 -0.00016 0.00014 -0.00020 -0.00028 0.00002 -0.00032 0.00006 -0.00009 0.00017 0.00002 0.00020 0.00029 0.00040 0.00008 0.00017 0.00027 0.00026 0.00036 0.00046 0.00015 -0.00009 0.00004 -0.00020 0.00033 0.00010 0.00020 -0.00004 0.00050 0.00038 0.00057 0.00067 0.00056 0.00074 0.00002 0.00003 0.00009 -0.00011 -0.00010 -0.00005 -0.00018 -0.00017 -0.00012 -0.00004 0.00007 0.00010 0.00021 0.00027 0.00012 -0.00006 0.00043 0.00028 0.00010 0.00031 0.00017 -0.00001 -0.00007 -0.00019 0.00017 0.00005 -0.00019 -0.00059 0.00006 0.00014 0.00006 0.00033 0.00009 0.00011 -0.00015 0.00027 0.00022 0.00016 0.00008 0.00014 0.00005 0.00005 -0.00001 -0.00004 0.00021 0.00026 0.00005 0.00000 -0.00001 0.00006 0.00001 -0.00002 0.00002 0.00002 0.00016 0.00006 0.00004 0.00003 0.00005 0.00001 0.00002 0.00004 0.00003 0.00021 0.00004 -0.00002 -0.00002 -0.00030 -0.00044 -0.00020 -0.00003 0.00009 -0.00006 -0.00003 0.00012 -0.00009 0.00010 -0.00007 -0.00005 0.00017 -0.00005 -0.00012 -0.00003 0.00013 -0.00010 0.00003 0.00011 -0.00013 -0.00015 0.00005 -0.00005 -0.00003 0.00008 0.00010 -0.00011 0.00017 -0.00006 0.00003 0.00004 -0.00007 0.00007 -0.00009 -0.00006 0.00004 -0.00004 0.00009 -0.00004 0.00011 0.00032 0.00010 -0.00036 -0.00008 0.00010 0.00006 -0.00015 -0.00002 -0.00004 0.00006 -0.00007 0.00013 -0.00038 0.00021 0.00006 0.00006 -0.00008 0.00008 -0.00011 -0.00001 0.00006 0.00006 0.00045 0.00055 -0.00046 -0.00062 -0.00073 0.00030 0.00032 0.00035 0.00037 -0.00053 -0.00037 -0.00059 -0.00042 0.00055 0.00055 0.00060 0.00062 0.00061 0.00067 -0.00450 -0.00419 -0.00430 -0.00349 -0.00318 -0.00329 0.00001 -0.00008 0.00024 0.00015 0.00020 0.00018 0.00003 0.00001 -0.00054 -0.00067 -0.00034 -0.00046 -0.00024 0.00000 -0.00021 -0.00015 0.00009 -0.00012 -0.00001 -0.00012 -0.00009 -0.00020 0.00026 0.00016 0.00028 0.00016 0.00006 0.00018 0.00023 0.00013 0.00025 -0.00010 -0.00033 -0.00008 -0.00031 0.00054 0.00035 0.00066 0.00048 0.00073 0.00076 0.00078 0.00058 0.00061 0.00063 0.00001 0.00018 -0.00012 0.00005 0.00022 -0.00008 -0.00010 0.00007 -0.00023 0.00012 0.00020 0.00022 0.00030 0.00014 -0.00012 -0.00033 0.00018 -0.00008 -0.00029 0.00008 -0.00018 -0.00039 -0.00011 -0.00019 0.00011 0.00004 2.68139 2.79054 2.64893 2.64541 2.76164 2.79079 1.93812 1.93609 2.70674 2.72495 2.76005 2.88394 2.67670 2.91955 2.08646 2.09703 2.67043 2.64246 2.85769 2.89862 2.09119 2.09024 2.69356 2.05928 2.93387 2.09722 2.08569 2.08292 2.09852 2.65039 2.06911 2.06761 2.11123 2.09113 2.09077 2.09095 2.08218 2.01255 1.88710 2.18597 2.20999 1.98560 2.00001 1.95005 2.08377 2.33732 1.86204 2.14335 2.04023 2.09960 1.94692 1.92598 1.91674 1.91406 1.90795 1.84963 1.88894 2.25200 2.14224 1.85597 2.25845 2.16807 1.91332 1.92467 1.93132 1.89594 1.91874 1.87930 2.15241 1.98659 2.14413 1.93071 2.10556 2.24689 1.97573 1.91040 1.95025 1.88602 1.88107 1.85543 1.93635 1.82471 1.89813 1.96497 1.92953 1.90650 2.04916 2.12819 2.10581 2.10658 2.05706 2.11952 1.92683 1.99821 1.88819 1.88631 1.90492 1.85665 1.93967 1.94019 1.90882 1.89262 1.89052 1.89071 0.25157 -2.90139 -0.80185 -2.92438 1.32398 -0.00028 3.13688 -3.12647 0.01069 0.00254 -3.13236 3.12846 -0.00644 -1.06407 1.04574 3.13271 2.09576 -2.07761 0.00935 -1.03401 1.09914 -3.11740 2.97548 -1.17455 0.89209 3.12566 -0.01110 -0.02888 3.11755 3.12992 -0.00758 -0.00193 -3.13944 -3.12642 0.05434 0.00340 -3.09902 -2.85793 -0.72567 1.30712 0.27867 2.41093 -1.83946 -3.13026 0.02370 0.01604 -3.11319 -0.80323 1.28342 -2.92238 -2.94234 -0.85569 1.22169 1.32000 -2.87654 -0.79916 -3.12251 0.01236 0.01409 -3.13423 -0.00369 3.13053 3.10129 -0.04767 1.50125 -2.67693 -0.62644 -1.59488 0.51013 2.56062 1.08756 3.12569 -1.01981 -1.01662 1.02151 -3.12399 -3.06892 -1.03079 1.10690 3.13521 0.00158 -0.01768 3.13187 -3.05429 1.03124 -0.98106 1.11011 -1.08754 -3.09984 -0.88833 -3.08598 1.18490 -0.00178 3.13157 -3.13673 -0.00339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000024 0.005622 0.000774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.982557e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 9 10 11 12 12 12 13 13 14 14 15 16 16 17 17 17 10 13 7 11 17 16 34 35 5 7 8 6 10 9 18 19 14 11 12 13 20 21 15 22 16 23 24 25 26 15 27 28 29 30 31 32 33 1.419 1.477 1.4017 1.3998 1.4614 1.4766 1.0256 1.0245 1.4324 1.4418 1.4604 1.526 1.4164 1.5449 1.1041 1.1097 1.4131 1.3983 1.5121 1.5337 1.1066 1.1061 1.4254 1.0897 1.5525 1.1098 1.1037 1.1022 1.1104 1.4025 1.0949 1.0941 1.1172 1.1066 1.1064 1.1065 1.1018 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 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 10 7 7 11 16 16 34 5 5 7 4 4 6 5 5 5 9 9 18 2 2 4 4 4 11 6 6 6 13 13 20 1 1 5 2 2 8 8 8 8 16 16 23 1 1 1 9 9 25 7 7 15 10 10 14 3 3 3 12 12 29 2 2 2 31 31 32 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 11 17 17 34 35 35 7 8 8 6 10 10 9 18 19 18 19 19 4 14 14 11 12 12 13 20 21 20 21 21 5 15 15 8 22 22 16 23 24 23 24 24 9 25 26 25 26 26 15 27 27 14 28 28 12 29 30 29 30 30 31 32 33 32 33 33 115.2985 108.121 125.2483 126.6243 113.7839 114.6174 111.7413 119.393 133.9133 106.6905 122.8061 116.89 120.3033 111.5448 110.3544 109.8237 109.6574 109.3205 105.9828 108.2302 129.0223 122.7471 106.3377 129.3936 124.2289 109.6334 110.2725 110.6592 108.6312 109.9307 107.6701 123.33 113.8134 122.8532 110.6201 120.6375 128.7411 113.1971 109.4625 111.7448 108.0586 107.7797 106.3035 110.9472 104.5419 108.7369 112.5789 110.5745 109.2389 117.4027 121.9333 120.6629 120.699 117.8632 121.4362 110.4034 114.4816 108.207 108.0654 109.1406 106.3752 111.1391 111.1598 109.3735 108.4393 108.3155 108.3265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 13 10 10 10 11 11 17 17 7 7 17 17 7 7 7 11 11 11 34 34 34 35 35 35 7 7 8 8 5 5 8 8 5 5 7 7 4 4 4 10 10 10 4 4 6 6 5 5 5 18 18 18 19 19 19 2 2 4 4 4 4 12 12 4 4 4 11 11 11 6 6 6 20 20 20 21 21 21 1 1 5 5 8 8 8 23 23 23 24 24 24 7 7 27 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 10 10 13 13 13 7 7 7 7 11 11 11 11 17 17 17 17 17 17 16 16 16 16 16 16 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 6 6 10 10 10 10 9 9 9 9 9 9 9 9 9 14 14 14 14 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 5 15 9 25 26 4 14 4 14 8 22 8 22 31 32 33 31 32 33 12 29 30 12 29 30 6 10 6 10 2 14 2 14 11 12 11 12 9 18 19 9 18 19 1 15 1 15 13 20 21 13 20 21 13 20 21 15 27 15 27 2 22 2 22 16 23 24 16 23 24 1 25 26 1 25 26 1 25 26 14 28 14 28 3 29 30 3 29 30 3 29 30 10 28 10 14.3881 -166.2685 -45.9163 -167.5195 75.9002 -0.0333 179.7121 -179.154 0.5914 0.1761 -179.4503 179.2813 -0.3451 -60.9987 59.8851 179.4565 120.0426 -119.0736 0.4977 -58.9864 63.2162 -178.3677 170.6826 -67.1148 51.3014 179.0866 -0.6316 -1.6681 178.6137 179.3202 -0.4446 -0.1123 -179.8771 -179.0997 3.1519 0.2138 -177.5345 -163.7335 -41.5778 74.9048 15.9754 138.1311 -105.3863 -179.3503 1.3648 0.9241 -178.3609 -46.0365 73.5253 -167.4565 -168.5928 -49.031 69.9872 75.617 -164.8212 -45.803 -178.9006 0.7275 0.8119 -179.5601 -0.2422 179.3456 177.6532 -2.7589 85.9734 -153.4206 -35.9369 -91.413 29.193 146.6767 62.3121 179.0787 -58.4238 -58.2512 58.5154 -178.9871 -175.8306 -59.064 63.4335 179.6274 0.0792 -1.0257 179.4261 -175.0059 59.0925 -56.1917 63.5945 -62.3071 -177.5913 -50.9019 -176.8035 67.9123 -0.0952 179.4367 -179.7282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 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AuxInfo=1/0/N:17,9,6,14,15,12,16,13,11,8,5,7,10,4,3,2,1/CRV:4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35ONNC3C3CC3C3CC3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s4;s6;s1s5;s2s8;s8;s1s9;s7;s10s14;s3s12;s2;s6;s6;s9;s9;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.582986 0.000000 7.302978 5.966537 0.000000 3.762334 2.303961 4.804086 0.000000 2.495717 3.650603 5.136305 1.432424 0.000000 2.969108 4.898498 4.476881 2.597933 1.526029 0.000000 4.194079 1.401725 6.000025 1.441836 2.481539 3.904844 0.000000 5.131824 2.300777 3.843310 1.460438 2.662060 3.280424 2.328367 0.000000 2.480657 6.155711 5.569563 3.881961 2.539089 1.544890 4.994838 4.758852 0.000000 1.419031 4.165114 6.507376 2.427612 1.416407 2.552694 2.780727 3.857866 2.840189 0.000000 6.019241 1.399818 4.768200 2.288492 3.706955 4.596380 2.268233 1.398350 6.024905 4.635732 0.000000 5.871905 3.751080 2.487835 2.687451 3.416846 3.347768 3.811876 1.512113 4.834852 4.800136 2.573061 0.000000 1.476998 6.391757 6.925558 4.272185 2.849982 2.516218 5.082448 5.424097 1.533747 2.446727 6.541337 5.802787 0.000000 3.693027 2.540893 7.221384 2.506024 2.909899 4.435023 1.413137 3.686343 5.170455 2.457615 3.651312 5.120308 4.889763 0.000000 2.383000 3.754756 7.421181 2.838797 2.495674 3.883705 2.405882 4.264419 4.248041 1.425378 4.628028 5.503672 3.709599 1.402494 0.000000 6.366334 4.567325 1.476649 3.519884 4.063978 3.790152 4.611445 2.558564 5.035889 5.402895 3.453086 1.552529 6.256662 5.845906 6.159502 0.000000 6.648563 1.461363 7.243060 3.719867 4.988764 6.315960 2.542596 3.714595 7.506888 5.264860 2.556519 5.096361 7.612607 3.136328 4.524243 5.847861 0.000000 3.891447 4.973530 3.477108 2.805679 2.172518 1.104081 4.192972 3.076939 2.180194 3.367718 4.438466 2.794816 3.467757 4.939809 4.588314 2.869382 6.418743 0.000000 3.549988 5.207237 4.565456 3.009765 2.169954 1.109676 4.327515 3.461783 2.180010 3.179860 4.783760 3.329845 2.885131 4.939467 4.455789 4.074596 6.624225 1.767788 0.000000 2.704401 6.322926 5.670896 4.155631 2.906926 2.189951 5.166530 5.047525 1.106585 3.075244 6.248434 5.171662 2.159016 5.274344 4.354456 5.082905 7.628331 2.456010 3.088910 0.000000 3.434105 7.057861 5.625734 4.755869 3.490214 2.194523 5.967706 5.441799 1.106109 3.900882 6.780465 5.242660 2.175423 6.226898 5.318600 5.378199 8.449004 2.595345 2.440722 1.786354 0.000000 7.103664 2.168318 4.896295 3.357719 4.757835 5.527265 3.296844 2.247216 6.993587 5.724388 1.089695 2.958471 7.581220 4.633334 5.687076 3.722418 2.836709 5.256536 5.638748 7.213211 7.685490 0.000000 6.857811 4.068283 2.746739 3.517131 4.394061 4.363837 4.435854 2.153245 5.866623 5.745001 2.727652 1.109813 6.785469 5.808459 6.342338 2.170314 5.251528 3.853633 4.174966 6.259687 6.209881 2.718874 0.000000 5.520272 4.445033 2.639371 2.925996 3.232650 2.773887 4.236783 2.177425 4.226307 4.633906 3.420423 1.103687 5.208679 5.410697 5.551753 2.162160 5.846577 2.323183 2.487986 4.739323 4.476302 3.912654 1.771306 0.000000 2.052791 7.395357 7.771661 5.313856 3.889046 3.499310 6.054721 6.484706 2.205777 3.320757 7.594881 6.831501 1.102222 5.721072 4.435209 7.171959 8.573111 4.343448 3.879392 2.521690 2.544912 8.641595 7.832397 6.222269 0.000000 2.113804 6.497723 7.125097 4.426697 3.109762 2.753601 5.246418 5.496645 2.186867 2.836971 6.603741 5.835117 1.110403 5.115232 4.024286 6.518796 7.712225 3.805144 2.685448 3.089840 2.547510 7.612361 6.711677 5.127960 1.804014 0.000000 4.558243 2.879288 8.140721 3.503241 4.004783 5.529721 2.198305 4.522900 6.223221 3.453437 4.196312 6.009845 5.848314 1.094903 2.175332 6.726070 2.932298 6.016335 6.016746 6.281571 7.289853 5.047154 6.604063 6.386195 6.610002 6.060912 0.000000 2.531401 4.698300 8.453374 3.931538 3.459879 4.717276 3.416207 5.358067 4.796620 2.164836 5.672035 6.587972 3.982464 2.182819 1.094115 7.208833 5.272167 5.486038 5.285592 4.841654 5.844482 6.712851 7.432566 6.595256 4.483430 4.324700 2.531530 0.000000 6.983856 4.355272 2.189949 3.860107 4.657642 4.665442 4.665465 2.786803 5.907565 5.906014 3.239368 2.175818 7.061103 5.933512 6.449620 1.117190 5.459405 3.800064 5.032694 5.846780 6.352601 3.291494 2.496165 3.075927 7.978938 7.374503 6.687090 7.496180 0.000000 5.630545 4.663400 2.103829 3.284020 3.538602 3.204917 4.423429 2.777170 4.257203 4.781381 3.809720 2.182078 5.533235 5.486117 5.616292 1.106574 5.987582 2.211719 3.752184 4.139331 4.662767 4.310182 3.084668 2.538572 6.375369 5.950302 6.412074 6.608101 1.780361 0.000000 6.749956 2.127395 7.697042 4.157704 5.311349 6.690248 2.890524 4.326573 7.747248 5.420303 3.279209 5.721546 7.836404 3.168555 4.536212 6.251528 1.106376 6.767332 7.153005 7.721731 8.746593 3.599523 5.994122 6.502921 8.722002 8.070728 2.759800 5.163269 5.781289 6.250715 0.000000 6.717415 2.127713 8.021112 4.146305 5.292858 6.676179 2.883968 4.317516 7.820395 5.393977 3.274302 5.726875 7.727657 3.161470 4.517030 6.656841 1.106458 6.938610 6.883718 8.040248 8.766978 3.593573 5.855522 6.346514 8.674152 7.715103 2.764213 5.141944 6.380218 6.791013 1.795194 0.000000 7.605653 2.101874 7.243827 4.384178 5.751735 6.958782 3.423170 4.017423 8.249684 6.199636 2.663291 5.211090 8.477752 4.199714 5.568719 5.924177 1.101829 6.939589 7.200552 8.383913 9.134521 2.491401 5.152834 6.064323 9.472245 8.546292 4.033164 6.356286 5.401211 6.238081 1.790044 1.790234 0.000000 8.070197 6.245630 1.025561 5.326982 5.806583 5.211119 6.455988 4.177512 6.396576 7.209319 4.935264 2.739176 7.692900 7.756088 8.065777 2.110389 7.446913 4.295483 5.139070 6.592237 6.424079 4.865241 2.569724 2.940487 8.580765 7.785367 8.634177 9.126247 2.567515 2.992912 7.993481 8.202186 7.314393 0.000000 7.751549 6.678522 1.024476 5.501494 5.735136 5.007932 6.674265 4.648098 5.904654 7.043305 5.541284 3.411143 7.346182 7.834744 7.978207 2.119049 7.926391 3.933090 5.226972 5.846473 5.902998 5.665581 3.727809 3.569638 8.101948 7.658151 8.747854 8.973654 2.600842 2.409743 8.275386 8.764850 7.932715 1.696966 0.000000 0.5150367 0.4247921 0.2414251 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8789 LenP2D= 29019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.13D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -727.714124696768 -727.795472720645 -0.081348023877 -727.973955051287 -0.178482330642 -727.989925493174 -0.015970441887 -728.021468478534 -0.031542985359 -728.022887203681 -0.001418725148 -728.022963534709 -0.000076331028 -728.022992482751 -0.000028948042 -728.022993308430 -0.000000825679 -728.023025420572 -0.000032112143 -728.023025735502 -0.000000314929 -728.023025697359 0.000000038143 -728.023025858122 -0.000000160763 -728.023025866851 -0.000000008729 -728.023025867143 -0.000000000292 -728.023025867172 -0.000000000029 -728.023025867214 -0.000000000042 -728.023025867 17 7.256423004914e+02 -4.129616103998e+03 1.458888834278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36996678e+00 -1.62879010e-01 8.92644809e-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 8 7 7 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 -0.022608374 -0.010095640 0.008295275 0.015122037 -0.028171078 0.003368633 -0.001062176 0.013559592 -0.003905571 -0.015651013 0.019033938 -0.000763800 -0.001204172 0.001234855 -0.001462659 -0.000162555 0.000749814 0.002945477 -0.000030240 -0.020563309 0.003725700 0.002459407 0.021690492 -0.006645406 0.000337766 0.001073528 -0.001954397 0.021013117 0.007408236 -0.000237487 0.006049373 0.005001797 -0.000999811 0.007419236 0.011885599 -0.000378381 -0.015286235 0.020140253 -0.001831128 -0.002867823 -0.006373858 0.001434629 0.001689945 -0.023692649 0.003417663 0.000034707 -0.004307981 -0.001132833 -0.005900399 0.001796818 0.000290043 0.009400220 0.003579591 -0.000202101 0.002434062 0.005512586 -0.006617796 -0.002386056 -0.000054292 0.005851705 -0.003588761 0.005810855 -0.001805936 0.003888503 0.001481611 -0.001102576 0.007289812 0.002022531 -0.002606902 -0.004492677 0.005814251 0.000678188 -0.006602417 -0.003324202 0.002354512 0.002765728 0.001271657 -0.009320673 0.000273598 -0.006815745 0.001159233 -0.005817463 0.000383769 0.000323852 0.005308852 -0.015726967 0.005102519 -0.007315776 -0.001378273 0.002291994 0.001220396 -0.009384598 0.005902803 0.000364681 -0.010783535 -0.002971580 0.004818139 -0.001259567 -0.000277742 0.005723264 0.002638704 -0.011249319 -0.002636707 0.009841217 0.008323873 0.028171078 0.008284247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -728.041476979202 -728.041498228986 -0.000021249783 -728.041497235531 0.000000993455 -728.041498610392 -0.000001374861 -728.041498625560 -0.000000015168 -728.041498636578 -0.000000011019 -728.041498637135 -0.000000000556 -728.041498637221 -0.000000000086 -728.041498637238 -0.000000000017 -728.041498637 9 7.243868929597e+02 -4.087597056360e+03 1.438732816481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13235 0.85934 0.94532 0.90700 1.06102 1.08140 1.28119 0.27346 0.27357 0.44757 1.15913 0.83110 0.82190 0.69330 0.97661 0.97227 1.15075 0.09156 0.05099 0.40106 1.15931 0.83122 0.83174 0.76663 1.11892 0.93403 1.02296 0.41485 0.20946 0.28380 1.17429 0.81374 0.74207 0.54289 0.91470 0.89206 0.81704 -0.01777 -0.05392 0.22888 1.17428 0.81386 0.74217 0.41066 0.90234 0.88927 0.81879 -0.15095 -0.05547 0.22655 1.17423 0.81416 0.71951 0.65898 0.88963 0.87477 0.91825 0.13647 0.13588 0.20796 1.17429 0.81390 0.75519 0.32122 0.82482 0.92916 0.85306 -0.05697 -0.06982 0.20350 1.17428 0.81394 0.74020 0.41322 0.87954 0.89781 0.83642 -0.16859 -0.16074 0.21087 1.17426 0.81426 0.72193 0.62717 0.86027 0.89569 0.91631 0.06046 0.16147 0.19622 1.17440 0.81385 0.76247 0.38379 0.77318 0.93203 0.83777 0.03689 -0.02444 0.20141 1.17435 0.81408 0.75242 0.52055 0.93536 0.82818 0.83802 0.22364 0.09384 0.27356 1.17425 0.81415 0.71992 0.70039 0.92603 0.87584 0.87611 0.20425 0.12352 0.13298 1.17442 0.81417 0.74612 0.61582 0.93683 0.72311 0.92048 0.15941 0.05893 0.16631 1.17431 0.81412 0.74454 0.53619 0.90996 0.92814 0.79936 0.02928 0.15134 0.26268 1.17433 0.81408 0.74562 0.56531 0.93206 0.90052 0.79696 0.08552 0.11578 0.25774 1.17439 0.81426 0.73362 0.61747 0.92799 0.78809 0.89059 0.25801 0.05405 0.14463 1.17422 0.81443 0.73462 0.70462 0.92896 0.81103 0.95856 0.19364 0.10625 0.21180 0.51484 0.23894 0.51191 0.27032 0.51130 0.26379 0.51190 0.28094 0.51610 0.22237 0.51401 0.28758 0.51401 0.24422 0.51680 0.26410 0.51385 0.29002 0.51608 0.25052 0.51233 0.24271 0.51440 0.28822 0.51739 0.26862 0.51039 0.25325 0.51027 0.25299 0.51146 0.26015 0.50320 0.23562 0.50320 0.22229 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 O N N 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 -0.262234 -0.148660 -0.572924 -0.053971 0.228503 -0.529830 0.251640 0.363049 -0.428046 0.108656 -0.453985 -0.547443 -0.315600 -0.349907 -0.387916 -0.403097 -0.638130 0.246223 0.217767 0.224904 0.207155 0.261530 0.198409 0.241766 0.219102 0.196128 0.233404 0.244969 0.197378 0.213989 0.236358 0.236737 0.228386 0.261183 0.274508 0.00000 1.29765571e+00 5.31529166e-02 6.31623823e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2983 0.1351 0.1605 3.3050 -89.2582 -87.2759 -103.4770 -7.4893 2.8567 1.4631 4.0788 6.0611 -10.1399 -7.4893 2.8567 1.4631 40.3055 -58.1880 -0.4111 27.2165 24.0025 -10.1704 -5.2516 6.4882 20.3905 8.2888 -2912.9687 -2475.5729 -234.6958 -28.3095 -2.9116 41.5120 64.6030 8.6361 9.5194 -753.1011 -564.8981 -456.7604 -0.8321 31.2835 12.4772 0 -728.0414986 9.012E-9 5.549E-5 3.0325036,4.5062985,-7.538802,-5.5680773,2.1239,1.0877483 C01 [X(C14H18N2O1)] 1.2976557 0.0531529 0.0631624 @ -0.000028006 0.000119247 -0.000028977 0.000045378 -0.000066419 -0.000003243 -0.000061228 0.000153547 -0.000136934 -0.000166984 0.000119438 -0.000008256 0.000082720 -0.000068003 0.000000141 -0.000076678 -0.000027866 0.000034822 -0.000029219 -0.000129320 0.000023139 0.000067341 -0.000112130 -0.000023924 0.000048558 0.000067610 0.000021515 0.000021520 -0.000019041 0.000011864 -0.000015339 0.000104864 0.000027032 0.000057158 0.000083892 -0.000078568 -0.000062003 -0.000160851 0.000042959 0.000040486 0.000084557 0.000001169 -0.000010433 -0.000054328 0.000010290 0.000029878 -0.000203679 0.000095635 -0.000031923 0.000045672 -0.000020033 0.000038229 0.000006841 -0.000014909 0.000016931 0.000026491 -0.000018762 -0.000006925 0.000002010 0.000004135 0.000006625 -0.000001584 -0.000016921 0.000020485 0.000011022 0.000011087 -0.000013368 -0.000023803 0.000014100 -0.000022411 0.000010318 0.000029238 0.000004958 -0.000017225 0.000002711 0.000030687 0.000032160 -0.000038949 -0.000011180 -0.000015722 -0.000003855 -0.000025991 0.000027946 -0.000010666 0.000006306 0.000016626 -0.000007254 -0.000000903 0.000031898 0.000003375 -0.000012958 -0.000006014 0.000008418 -0.000000762 -0.000019645 -0.000007230 0.000010795 0.000004434 0.000004646 0.000062542 -0.000022355 0.000021540 -0.000014289 -0.000000586 0.000050662 212.16259999999988 AuxInfo=1/0/N:17,9,6,14,15,12,16,13,11,8,5,7,10,4,3,2,1/CRV:4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35ONNC3C3CC3C3CC3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s4;s6;s1s5;s2s8;s8;s1s9;s7;s10s14;s3s12;s2;s6;s6;s9;s9;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000132564 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:17,9,6,14,15,12,16,13,11,8,5,7,10,4,3,2,1/CRV:4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35ONNC3C3CC3C3CC3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s4;s6;s1s5;s2s8;s8;s1s9;s7;s10s14;s3s12;s2;s6;s6;s9;s9;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8544.inp" -scrdir="/scratch/" chk=000132564-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 000132564 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000193 0.000056 0.011082 0.003089 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.132193e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1196.4358522803 206 480 206 62 62 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 35 35 35 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 0 212.16259999999988 AuxInfo=1/0/N:17,9,6,14,15,12,16,13,11,8,5,7,10,4,3,2,1/CRV:4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35ONNC3C3CC3C3CC3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s4;s6;s1s5;s2s8;s8;s1s9;s7;s10s14;s3s12;s2;s6;s6;s9;s9;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.582985 0.000000 7.302979 5.966538 0.000000 3.762334 2.303961 4.804087 0.000000 2.495717 3.650603 5.136306 1.432424 0.000000 2.969108 4.898499 4.476882 2.597934 1.526030 0.000000 4.194079 1.401725 6.000025 1.441835 2.481538 3.904844 0.000000 5.131824 2.300777 3.843310 1.460438 2.662060 3.280425 2.328367 0.000000 2.480657 6.155711 5.569563 3.881960 2.539089 1.544890 4.994837 4.758852 0.000000 1.419030 4.165114 6.507376 2.427612 1.416407 2.552693 2.780727 3.857866 2.840189 0.000000 6.019241 1.399819 4.768200 2.288493 3.706955 4.596381 2.268233 1.398350 6.024905 4.635733 0.000000 5.871906 3.751081 2.487835 2.687453 3.416846 3.347769 3.811876 1.512113 4.834851 4.800136 2.573061 0.000000 1.476998 6.391757 6.925558 4.272184 2.849983 2.516217 5.082447 5.424097 1.533747 2.446727 6.541337 5.802787 0.000000 3.693027 2.540892 7.221384 2.506023 2.909899 4.435023 1.413137 3.686343 5.170455 2.457616 3.651312 5.120309 4.889763 0.000000 2.382999 3.754756 7.421182 2.838797 2.495674 3.883705 2.405882 4.264419 4.248041 1.425378 4.628029 5.503672 3.709598 1.402495 0.000000 6.366334 4.567325 1.476649 3.519884 4.063978 3.790152 4.611444 2.558563 5.035888 5.402895 3.453086 1.552529 6.256662 5.845906 6.159502 0.000000 6.648562 1.461363 7.243061 3.719866 4.988764 6.315960 2.542596 3.714596 7.506887 5.264860 2.556519 5.096362 7.612607 3.136327 4.524243 5.847861 0.000000 3.891447 4.973530 3.477108 2.805679 2.172518 1.104081 4.192971 3.076938 2.180193 3.367718 4.438466 2.794816 3.467756 4.939809 4.588313 2.869382 6.418743 0.000000 3.549988 5.207237 4.565456 3.009765 2.169955 1.109675 4.327515 3.461784 2.180010 3.179859 4.783761 3.329845 2.885131 4.939468 4.455789 4.074596 6.624225 1.767787 0.000000 2.704401 6.322926 5.670896 4.155631 2.906926 2.189951 5.166529 5.047525 1.106584 3.075243 6.248434 5.171662 2.159015 5.274344 4.354456 5.082905 7.628330 2.456010 3.088909 0.000000 3.434105 7.057861 5.625734 4.755869 3.490214 2.194522 5.967705 5.441799 1.106109 3.900881 6.780465 5.242660 2.175423 6.226898 5.318600 5.378199 8.449003 2.595345 2.440721 1.786355 0.000000 7.103664 2.168318 4.896295 3.357719 4.757835 5.527265 3.296844 2.247216 6.993587 5.724389 1.089695 2.958471 7.581220 4.633334 5.687076 3.722418 2.836709 5.256536 5.638749 7.213211 7.685490 0.000000 6.857811 4.068283 2.746739 3.517132 4.394061 4.363837 4.435854 2.153245 5.866622 5.745002 2.727652 1.109812 6.785469 5.808459 6.342338 2.170314 5.251529 3.853633 4.174966 6.259686 6.209881 2.718875 0.000000 5.520272 4.445033 2.639371 2.925997 3.232650 2.773887 4.236783 2.177424 4.226306 4.633906 3.420423 1.103687 5.208679 5.410697 5.551753 2.162159 5.846577 2.323183 2.487986 4.739323 4.476302 3.912654 1.771305 0.000000 2.052791 7.395356 7.771661 5.313855 3.889045 3.499309 6.054721 6.484705 2.205777 3.320756 7.594881 6.831501 1.102222 5.721072 4.435208 7.171958 8.573110 4.343447 3.879392 2.521690 2.544911 8.641594 7.832396 6.222268 0.000000 2.113804 6.497722 7.125097 4.426697 3.109762 2.753601 5.246418 5.496645 2.186867 2.836970 6.603741 5.835117 1.110404 5.115232 4.024285 6.518795 7.712225 3.805144 2.685448 3.089840 2.547509 7.612361 6.711677 5.127960 1.804014 0.000000 4.558243 2.879288 8.140721 3.503240 4.004782 5.529721 2.198305 4.522900 6.223221 3.453437 4.196312 6.009845 5.848314 1.094903 2.175332 6.726069 2.932297 6.016335 6.016746 6.281571 7.289853 5.047153 6.604063 6.386195 6.610002 6.060912 0.000000 2.531400 4.698300 8.453374 3.931537 3.459878 4.717276 3.416207 5.358067 4.796619 2.164836 5.672035 6.587972 3.982464 2.182819 1.094114 7.208833 5.272167 5.486037 5.285592 4.841654 5.844481 6.712850 7.432566 6.595255 4.483429 4.324699 2.531530 0.000000 6.983855 4.355272 2.189950 3.860107 4.657641 4.665442 4.665464 2.786802 5.907564 5.906014 3.239368 2.175818 7.061102 5.933511 6.449619 1.117190 5.459404 3.800064 5.032694 5.846780 6.352601 3.291494 2.496164 3.075927 7.978937 7.374502 6.687090 7.496179 0.000000 5.630545 4.663400 2.103830 3.284020 3.538603 3.204918 4.423429 2.777169 4.257203 4.781382 3.809720 2.182078 5.533236 5.486117 5.616292 1.106574 5.987581 2.211720 3.752184 4.139331 4.662768 4.310182 3.084667 2.538573 6.375369 5.950302 6.412073 6.608101 1.780360 0.000000 6.749956 2.127394 7.697042 4.157704 5.311349 6.690248 2.890525 4.326573 7.747247 5.420304 3.279208 5.721547 7.836404 3.168556 4.536212 6.251528 1.106376 6.767332 7.153006 7.721731 8.746592 3.599523 5.994122 6.502921 8.722001 8.070728 2.759800 5.163270 5.781288 6.250714 0.000000 6.717415 2.127712 8.021113 4.146305 5.292858 6.676179 2.883969 4.317517 7.820395 5.393978 3.274302 5.726875 7.727658 3.161470 4.517031 6.656841 1.106457 6.938610 6.883719 8.040248 8.766978 3.593572 5.855522 6.346514 8.674152 7.715103 2.764213 5.141945 6.380218 6.791013 1.795194 0.000000 7.605653 2.101874 7.243828 4.384179 5.751735 6.958783 3.423171 4.017424 8.249684 6.199637 2.663291 5.211090 8.477752 4.199714 5.568719 5.924177 1.101830 6.939589 7.200553 8.383913 9.134521 2.491401 5.152834 6.064323 9.472244 8.546292 4.033163 6.356286 5.401210 6.238080 1.790044 1.790234 0.000000 8.070197 6.245630 1.025561 5.326982 5.806583 5.211119 6.455987 4.177511 6.396576 7.209319 4.935264 2.739175 7.692899 7.756088 8.065777 2.110389 7.446912 4.295483 5.139070 6.592237 6.424079 4.865241 2.569723 2.940486 8.580764 7.785367 8.634176 9.126246 2.567515 2.992912 7.993480 8.202185 7.314393 0.000000 7.751550 6.678523 1.024476 5.501495 5.735136 5.007932 6.674265 4.648097 5.904654 7.043306 5.541284 3.411143 7.346183 7.834745 7.978208 2.119050 7.926391 3.933091 5.226972 5.846474 5.902999 5.665581 3.727808 3.569638 8.101948 7.658152 8.747854 8.973654 2.600843 2.409743 8.275386 8.764850 7.932715 1.696965 0.000000 C14H18N2O 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 0 212.16259999999988 AuxInfo=1/0/N:17,9,6,14,15,12,16,13,11,8,5,7,10,4,3,2,1/CRV:4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35ONNC3C3CC3C3CC3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s4;s6;s1s5;s2s8;s8;s1s9;s7;s10s14;s3s12;s2;s6;s6;s9;s9;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5150366 0.4247921 0.2414251 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= 9591 NPrTT= 48616 LenC2= 8789 LenP2D= 29019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.13D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -727.760938189802 -727.830527770191 -0.069589580389 -727.991894733218 -0.161366963027 -728.010529247984 -0.018634514766 -728.039908516483 -0.029379268499 -728.041391833964 -0.001483317481 -728.041468715722 -0.000076881758 -728.041501246732 -0.000032531010 -728.041502740114 -0.000001493382 -728.041494217609 0.000008522505 -728.041494453541 -0.000000235932 -728.041494472790 -0.000000019249 -728.041494585347 -0.000000112557 -728.041494596667 -0.000000011319 -728.041494597071 -0.000000000404 -728.041494597096 -0.000000000025 -728.041494597080 0.000000000015 -728.041494597 17 7.243869339379e+02 -4.087597139335e+03 1.438732858519e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 402653184 MDV= 175201260 LenX= 175201260 LenY= 175158383 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748212. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.93D-15 1.00D-09 XBig12= 4.49D+02 1.17D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.93D-15 1.00D-09 XBig12= 1.42D+02 2.28D+00. 105 vectors produced by pass 2 Test12= 8.93D-15 1.00D-09 XBig12= 6.24D-01 5.11D-02. 105 vectors produced by pass 3 Test12= 8.93D-15 1.00D-09 XBig12= 2.87D-04 1.28D-03. 63 vectors produced by pass 4 Test12= 8.93D-15 1.00D-09 XBig12= 2.81D-08 1.19D-05. 6 vectors produced by pass 5 Test12= 8.93D-15 1.00D-09 XBig12= 1.68D-12 7.90D-08. 2 vectors produced by pass 6 Test12= 8.93D-15 1.00D-09 XBig12= 8.89D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 491 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.238 7.718 195.844 -6.684 8.530 99.799 401.598 9.808 346.097 -24.045 28.914 168.289 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2358S 2017-07-13T09:36:50.000+02:00 -18.76606 -14.03686 -13.96672 -9.93930 -9.93743 -9.93738 -9.91864 -9.91664 -9.91271 -9.89732 -9.89452 -9.89434 -9.89341 -9.89232 -9.88856 -9.88824 -9.88565 -0.94233 -0.89375 -0.79159 -0.75889 -0.72597 -0.71759 -0.67941 -0.66478 -0.64033 -0.61412 -0.58530 -0.56598 -0.54339 -0.52859 -0.49994 -0.48150 -0.45904 -0.44582 -0.43539 -0.42520 -0.41221 -0.41051 -0.39992 -0.39848 -0.38182 -0.37234 -0.36620 -0.36487 -0.35387 -0.34499 -0.33924 -0.33202 -0.32459 -0.31859 -0.31597 -0.30628 -0.29022 -0.28294 -0.27892 -0.25213 -0.23647 -0.21989 -0.17027 -0.16947 -0.15534 -0.03243 0.00928 0.03470 0.06144 0.06908 0.08542 0.08626 0.09160 0.10233 0.11186 0.11244 0.11961 0.12267 0.12868 0.13799 0.14182 0.14414 0.15452 0.15830 0.16597 0.17621 0.17874 0.18264 0.18374 0.18759 0.19853 0.20082 0.20617 0.21331 0.22081 0.22648 0.22943 0.24304 0.24774 0.25082 0.26043 0.27171 0.28197 0.29013 0.29376 0.29590 0.30486 0.31016 0.32369 0.32596 0.33375 0.34420 0.35473 0.35883 0.36353 0.37688 0.38044 0.38535 0.38916 0.39891 0.40133 0.40599 0.41290 0.41753 0.42225 0.42682 0.43862 0.45171 0.46466 0.47107 0.48458 0.49377 0.49892 0.51361 0.53109 0.53944 0.54769 0.56077 0.57146 0.58659 0.59808 0.61788 0.63331 0.63840 0.66103 0.67803 0.68350 0.70458 0.74545 0.75996 0.77729 0.81100 0.84351 0.85347 0.86605 0.88101 0.89069 0.92182 0.93409 0.94525 0.95694 0.96483 0.98133 0.98799 0.99201 0.99367 1.03221 1.05745 1.05883 1.06677 1.08176 1.10233 1.11854 1.12849 1.13700 1.15046 1.16066 1.16757 1.19325 1.20405 1.22196 1.24723 1.27389 1.27944 1.30542 1.34245 1.39513 1.44524 1.45871 1.50322 1.53019 1.81699 22.33295 22.52161 22.52835 22.55554 22.57810 22.60228 22.62441 22.64251 22.67019 22.68533 22.69665 22.75483 22.78358 22.83680 31.47138 31.53913 41.58870 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 O N N 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 -0.262238 -0.148670 -0.572920 -0.053935 0.228546 -0.529845 0.251644 0.362991 -0.428075 0.108653 -0.453960 -0.547408 -0.315606 -0.349902 -0.387928 -0.403106 -0.638137 0.246218 0.217762 0.224911 0.207162 0.261532 0.198400 0.241751 0.219103 0.196132 0.233407 0.244972 0.197376 0.213987 0.236363 0.236741 0.228386 0.261183 0.274508 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 N N C C C C C C C C C C C C C C -0.262238 -0.148670 -0.037229 -0.053935 0.228546 -0.065865 0.251644 0.362991 0.003998 0.108653 -0.192428 -0.107257 0.099629 -0.116495 -0.142955 0.008256 0.063353 0.00000 -1.29704764e+00 7.19611905e-02 -5.64115514e-02 2.12237708e+02 7.71755342e+00 1.95843558e+02 -6.68411275e+00 8.53028979e+00 9.97993597e+01 -10.0143 -8.1423 0.0003 0.0006 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