Gaussian 09 GINC-KIMIK2131 CBGUSER 000034492 EM64L-G09RevD.01 2-May-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 202.1445999999999 0 1 AuxInfo=1/0/N:10,11,15,16,6,7,14,12,13,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(12,13)(15,16)/CRV:7.3,8.3,9.3,11.3,12.3,13.3/rA:37OONCC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s5;s2s5;s6;s7;s8;s9;s12s13;s1;s2;s4;s4;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7332.inp" -scrdir="/scratch/" chk=000034492.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 000034492 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 8 15 9 16 4 6 7 5 17 18 8 9 10 19 20 11 21 22 12 13 23 24 25 26 27 28 14 29 14 30 31 32 33 34 35 36 37 1.3626 1.4262 1.3628 1.426 1.4624 1.4623 1.4625 1.5056 1.095 1.0994 1.3897 1.3897 1.5194 1.0964 1.093 1.5193 1.0973 1.0945 1.3949 1.3948 1.0954 1.0944 1.0963 1.0962 1.0941 1.0952 1.3949 1.0865 1.3949 1.0844 1.0863 1.0941 1.0943 1.0933 1.0953 1.0954 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 4 4 6 3 3 3 5 5 17 4 4 8 3 3 3 10 10 19 3 3 3 11 11 21 1 1 5 2 2 5 6 6 6 23 23 24 7 7 7 26 26 27 8 8 14 9 9 14 12 12 13 1 1 1 32 32 33 2 2 2 35 35 36 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 6 7 7 5 17 18 17 18 18 8 9 9 10 19 20 19 20 20 11 21 22 21 22 22 5 12 12 5 13 13 23 24 25 24 25 25 26 27 28 27 28 28 14 29 29 14 30 30 13 31 31 32 33 34 33 34 34 35 36 37 36 37 37 117.0175 117.0055 110.4595 110.454 110.4668 111.8747 112.044 111.2064 106.8657 110.0045 104.5144 119.6294 119.6202 120.7503 111.1837 112.296 111.1236 108.551 104.0132 109.319 111.1838 112.0208 110.8746 109.8091 105.1241 107.5432 121.193 119.1808 119.6261 121.1976 119.176 119.6264 111.8708 112.5694 109.4971 109.1118 107.2018 106.3025 109.466 112.6237 111.8581 106.3355 107.1834 109.0854 119.9927 120.4096 119.5977 119.996 124.1737 115.8304 120.0086 119.9239 120.0676 112.4519 109.1477 108.3586 109.2742 108.8794 108.6556 111.6257 111.6657 107.064 112.4633 106.7982 106.829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 8 16 16 9 9 9 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 17 17 18 18 4 4 9 9 4 4 8 8 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 5 5 2 2 5 5 8 8 29 29 9 9 30 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 8 8 15 15 15 9 9 16 16 16 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 12 32 33 34 5 13 35 36 37 5 17 18 5 17 18 10 19 20 10 19 20 11 21 22 11 21 22 8 9 8 9 8 9 1 12 1 12 2 13 2 13 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 31 89.9938 -89.9141 -32.7579 88.679 -153.1571 -179.9993 -0.0792 63.4857 -63.3668 -179.9699 -59.9907 -179.9818 63.4579 177.4979 57.5069 -59.0535 -179.9997 -58.1503 64.6516 -57.4958 64.3536 -172.8446 -59.9929 63.2913 -176.5614 177.5001 -59.2158 60.9315 -90.0031 89.8905 32.9759 -147.1304 145.8729 -34.2335 -0.0338 179.8737 -179.9262 -0.0187 0.0527 -179.8671 179.9451 0.0253 -47.5923 75.6995 -166.2895 -171.5956 -48.3038 69.7072 72.0824 -164.6258 -46.6149 -166.1176 75.8169 -47.4713 69.341 -48.7245 -172.0128 -46.0778 -164.1432 72.5685 179.9164 -0.0991 0.007 179.9915 -179.9417 0.0411 -0.0203 179.9625 -0.0022 -179.9862 -179.9869 0.0292 0.0089 179.9928 -179.9753 0.0087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 222 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 37 37 37 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= 47985 LenC2= 8998 LenP2D= 29535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.37D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00209 0.00589 0.00674 0.00771 0.00905 0.01165 0.01308 0.01632 0.02002 0.02147 0.02156 0.02157 0.02159 0.02174 0.02193 0.02271 0.02816 0.03013 0.03111 0.04272 0.04508 0.05467 0.05526 0.05578 0.05681 0.05741 0.05750 0.05923 0.06640 0.09352 0.09648 0.10013 0.10228 0.10306 0.10704 0.10889 0.12918 0.13003 0.13741 0.14983 0.15642 0.15871 0.15939 0.15994 0.16000 0.16000 0.16003 0.16014 0.16020 0.16037 0.16042 0.16106 0.16238 0.16470 0.19009 0.19417 0.22059 0.22688 0.23206 0.23564 0.24369 0.24870 0.25280 0.26145 0.29160 0.30445 0.30596 0.31862 0.32426 0.33733 0.33859 0.34005 0.34105 0.34115 0.34184 0.34199 0.34204 0.34251 0.34272 0.34295 0.34331 0.34344 0.34375 0.34449 0.34515 0.34620 0.34692 0.35217 0.35251 0.35724 0.36601 0.38104 0.39040 0.39760 0.41344 0.41829 0.43858 0.44198 0.46580 0.46769 0.48248 0.50008 0.52388 0.55693 RFO step: Lambda=-1.56828376D-07. 1 2 3 0.00217271 0.00000436 0.00000000 0.00000191 0.00000007 0.00000007 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 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 2.67702 2.79916 2.66533 2.76580 2.84183 2.82090 2.82013 2.87143 2.08433 2.10496 2.68350 2.69642 2.91064 2.11603 2.08498 2.91232 2.11872 2.08775 2.67435 2.67676 2.08744 2.08846 2.09034 2.09012 2.08637 2.08642 2.66131 2.06788 2.66997 2.06629 2.07043 2.09119 2.09496 2.08176 2.09297 2.09270 2.07909 1.99658 2.05585 1.95167 1.92576 1.95196 1.99197 1.86578 1.92950 1.87500 1.90508 1.89313 2.11078 2.12557 2.04447 1.97337 1.94036 1.87326 1.92045 1.89729 1.85411 1.98464 1.93452 1.87746 1.91325 1.88958 1.85927 2.08896 2.06258 2.12956 2.01212 2.14756 2.12350 1.92354 1.96533 1.92088 1.88498 1.89293 1.87404 1.92077 1.96300 1.92507 1.87712 1.89322 1.88260 2.08237 2.07613 2.12432 2.08257 2.11303 2.08758 2.10373 2.09450 2.08491 1.90968 1.92630 1.84111 1.93544 1.93411 1.91509 1.94568 1.94388 1.83366 1.91155 1.91295 1.91464 1.58528 -1.62427 -1.07519 1.05917 3.12663 3.09824 -0.04210 1.09366 -1.04721 -3.11891 -1.14549 3.06721 1.00995 2.95333 0.88285 -1.17441 2.82575 -1.28713 0.73360 -1.28765 0.88266 2.90339 -1.27972 0.88501 2.91123 2.81927 -1.29919 0.72703 -1.40436 1.81307 0.66087 -2.40488 2.71025 -0.35550 -0.01783 -3.08876 3.05133 -0.01961 -0.05256 3.08781 -3.12106 0.01930 -0.98782 1.11817 -3.07480 3.11423 -1.06297 1.02725 1.09050 -3.08670 -0.99648 -3.07744 1.11324 -0.98922 1.02955 -1.06295 3.11778 -0.99207 -3.08458 1.09616 -3.06272 0.05063 0.00924 3.12259 3.13156 -0.00415 -0.00870 3.13877 0.00226 3.13373 -3.11029 0.02119 -0.00248 -3.13401 3.13333 0.00179 -0.00003 -0.00002 -0.00013 -0.00005 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00005 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00004 0.00004 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00006 0.00006 0.00000 0.00000 0.00003 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00004 0.00000 0.00000 0.00004 0.00003 -0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00006 -0.00005 0.00003 0.00011 0.00002 0.00005 -0.00003 0.00007 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00006 0.00003 0.00002 0.00003 -0.00005 0.00000 0.00000 0.00002 0.00004 0.00001 0.00002 -0.00002 0.00001 0.00005 0.00001 0.00001 -0.00002 0.00006 -0.00004 0.00000 0.00000 0.00003 -0.00028 -0.00005 -0.00039 0.00007 -0.00001 -0.00009 0.00007 -0.00002 -0.00002 0.00000 0.00008 -0.00016 0.00007 0.00009 0.00010 -0.00008 -0.00009 0.00001 -0.00008 0.00014 0.00010 0.00002 -0.00007 0.00005 -0.00022 0.00012 -0.00011 0.00015 -0.00004 0.00001 0.00005 -0.00006 -0.00014 0.00022 -0.00019 0.00015 0.00004 -0.00008 -0.00014 0.00024 0.00002 -0.00008 -0.00001 -0.00005 -0.00005 0.00004 0.00001 -0.00001 0.00012 -0.00012 0.00006 0.00001 -0.00007 -0.00011 0.00000 0.00007 -0.00023 0.00025 0.00005 0.00002 0.00001 0.00006 0.00000 -0.00003 -0.00006 0.00074 0.00082 -0.00160 -0.00196 -0.00187 0.00110 0.00112 -0.00103 -0.00105 -0.00102 -0.00073 -0.00070 -0.00082 -0.00049 -0.00045 -0.00057 0.00184 0.00187 0.00194 0.00163 0.00165 0.00173 0.00029 0.00045 0.00056 0.00075 0.00091 0.00102 0.00022 0.00011 0.00023 0.00013 0.00032 0.00021 0.00005 -0.00004 0.00015 0.00006 0.00009 0.00007 0.00000 -0.00002 0.00181 0.00206 0.00197 0.00184 0.00208 0.00200 0.00170 0.00195 0.00187 -0.00001 0.00003 -0.00009 -0.00014 -0.00011 -0.00023 -0.00019 -0.00016 -0.00027 -0.00015 -0.00023 -0.00007 -0.00015 -0.00003 -0.00004 -0.00001 -0.00002 0.00004 -0.00009 0.00012 -0.00001 0.00000 0.00013 0.00001 0.00014 -0.00005 -0.00014 -0.00018 -0.00013 -0.00015 -0.00005 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00006 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00007 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00004 -0.00003 -0.00013 0.00013 0.00000 -0.00026 0.00017 -0.00019 -0.00002 0.00007 0.00004 0.00010 0.00001 -0.00016 0.00014 0.00006 0.00009 0.00014 -0.00026 0.00012 -0.00005 -0.00007 -0.00030 -0.00001 0.00017 0.00006 0.00017 -0.00007 -0.00038 0.00036 0.00004 0.00002 0.00009 -0.00011 -0.00003 -0.00008 0.00004 -0.00002 0.00005 0.00005 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0.00154 0.00088 0.00170 0.00104 -0.00054 -0.00088 0.00009 -0.00025 0.00079 0.00078 0.00017 0.00017 0.00191 0.00205 0.00200 0.00159 0.00173 0.00168 0.00150 0.00164 0.00159 -0.00167 -0.00175 -0.00165 -0.00162 -0.00170 -0.00160 -0.00171 -0.00179 -0.00169 -0.00016 -0.00041 0.00014 -0.00011 0.00001 -0.00005 0.00001 -0.00005 0.00005 -0.00014 0.00030 0.00011 -0.00013 0.00006 -0.00006 0.00013 2.67697 2.79912 2.66509 2.76562 2.84170 2.82095 2.82012 2.87147 2.08428 2.10502 2.68349 2.69638 2.91065 2.11607 2.08500 2.91225 2.11874 2.08774 2.67435 2.67678 2.08744 2.08842 2.09034 2.09015 2.08637 2.08644 2.66128 2.06789 2.66997 2.06629 2.07045 2.09117 2.09501 2.08171 2.09301 2.09275 2.07908 1.99618 2.05593 1.95129 1.92556 1.95212 1.99169 1.86582 1.92955 1.87501 1.90518 1.89322 2.11046 2.12579 2.04462 1.97356 1.94042 1.87291 1.92058 1.89716 1.85419 1.98444 1.93453 1.87756 1.91336 1.88952 1.85932 2.08848 2.06308 2.12956 2.01215 2.14769 2.12334 1.92337 1.96547 1.92072 1.88511 1.89302 1.87402 1.92069 1.96310 1.92508 1.87716 1.89327 1.88246 2.08224 2.07633 2.12425 2.08259 2.11309 2.08749 2.10384 2.09450 2.08480 1.90938 1.92647 1.84113 1.93524 1.93429 1.91523 1.94574 1.94395 1.83375 1.91139 1.91295 1.91459 1.58964 -1.61960 -1.07822 1.05581 3.12353 3.10009 -0.04025 1.09193 -1.04883 -3.12055 -1.14745 3.06537 1.00795 2.95159 0.88123 -1.17619 2.82689 -1.28561 0.73504 -1.28693 0.88375 2.90440 -1.28149 0.88324 2.90958 2.81803 -1.30043 0.72591 -1.40272 1.81405 0.66241 -2.40400 2.71195 -0.35446 -0.01837 -3.08965 3.05142 -0.01985 -0.05177 3.08859 -3.12089 0.01947 -0.98590 1.12022 -3.07279 3.11582 -1.06124 1.02893 1.09200 -3.08506 -0.99489 -3.07911 1.11149 -0.99086 1.02793 -1.06465 3.11618 -0.99378 -3.08636 1.09447 -3.06288 0.05023 0.00938 3.12249 3.13157 -0.00420 -0.00869 3.13872 0.00231 3.13359 -3.10999 0.02130 -0.00260 -3.13395 3.13326 0.00192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000019 0.007559 0.002172 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.000691e-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 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 8 15 9 16 4 6 7 5 17 18 8 9 10 19 20 11 21 22 12 13 23 24 25 26 27 28 14 29 14 30 31 32 33 34 35 36 37 1.4166 1.4813 1.4104 1.4636 1.5038 1.4928 1.4924 1.5195 1.103 1.1139 1.42 1.4269 1.5402 1.1198 1.1033 1.5411 1.1212 1.1048 1.4152 1.4165 1.1046 1.1052 1.1062 1.106 1.1041 1.1041 1.4083 1.0943 1.4129 1.0934 1.0956 1.1066 1.1086 1.1016 1.1076 1.1074 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 4 4 6 3 3 3 5 5 17 4 4 8 3 3 3 10 10 19 3 3 3 11 11 21 1 1 5 2 2 5 6 6 6 23 23 24 7 7 7 26 26 27 8 8 14 9 9 14 12 12 13 1 1 1 32 32 33 2 2 2 35 35 36 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 6 7 7 5 17 18 17 18 18 8 9 9 10 19 20 19 20 20 11 21 22 21 22 22 5 12 12 5 13 13 23 24 25 24 25 25 26 27 28 27 28 28 14 29 29 14 30 30 13 31 31 32 33 34 33 34 34 35 36 37 36 37 37 114.3957 117.7916 111.8226 110.338 111.8392 114.1314 106.9013 110.5521 107.4295 109.1529 108.4685 120.9388 121.7864 117.1398 113.0659 111.1742 107.3302 110.0336 108.7068 106.2326 113.7116 110.8397 107.5707 109.6212 108.2648 106.5283 119.6888 118.177 122.0146 115.2862 123.0459 121.6679 110.2108 112.6049 110.0584 108.0015 108.4568 107.3748 110.0518 112.4716 110.2984 107.5509 108.4733 107.8652 119.311 118.9537 121.7148 119.3222 121.0676 119.6093 120.5347 120.0061 119.4567 109.4166 110.3687 105.4876 110.8925 110.8162 109.7268 111.479 111.3764 105.0608 109.524 109.6041 109.701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 8 8 8 16 16 9 9 9 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 17 17 18 18 4 4 9 9 4 4 8 8 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 5 5 2 2 5 5 8 8 29 29 9 9 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 8 8 15 15 15 9 9 16 16 16 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 12 32 33 34 5 13 35 36 37 5 17 18 5 17 18 10 19 20 10 19 20 11 21 22 11 21 22 8 9 8 9 8 9 1 12 1 12 2 13 2 13 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 90.8301 -93.064 -61.6041 60.6862 179.1427 177.5162 -2.4124 62.6623 -60.0006 -178.7003 -65.6318 175.7384 57.8659 169.2135 50.5837 -67.2889 161.9033 -73.747 42.0322 -73.777 50.5728 166.352 -73.3223 50.7074 166.8009 161.5325 -74.4378 41.6557 -80.4638 103.8814 37.8652 -137.7896 155.286 -20.3688 -1.0217 -176.9732 174.8281 -1.1234 -3.0114 176.9182 -178.8236 1.1061 -56.5977 64.0663 -176.1728 178.4323 -60.9037 58.8572 62.481 -176.855 -57.0941 -176.3244 63.7838 -56.6779 58.989 -60.9027 178.6355 -56.8414 -176.7332 62.8051 -175.4808 2.9012 0.5294 178.9114 179.4255 -0.2378 -0.4986 179.8381 0.1292 179.5497 -178.2064 1.2141 -0.1419 -179.5656 179.5263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:10,11,15,16,6,7,14,12,13,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(12,13)(15,16)/CRV:7.3,8.3,9.3,11.3,12.3,13.3/rA:37OONCC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s5;s2s5;s6;s7;s8;s9;s12s13;s1;s2;s4;s4;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.795663 0.000000 3.448362 3.446624 0.000000 2.843361 2.843401 1.462447 0.000000 2.397782 2.398094 2.458891 1.505560 0.000000 4.455715 2.907970 1.462313 2.402530 2.887601 0.000000 4.438853 4.501587 1.462504 2.402608 3.752159 2.402684 0.000000 1.362558 3.666745 3.285609 2.503374 1.389726 3.916845 4.548695 0.000000 3.666447 1.362839 3.284517 2.503270 1.389741 3.098093 4.579536 2.416137 0.000000 5.476901 4.292678 2.460210 3.759004 4.286468 1.519385 2.857010 5.116952 4.511363 0.000000 4.203497 5.505415 2.460261 2.882037 4.249745 3.758466 1.519256 4.721406 5.353435 4.243245 0.000000 2.378168 4.152654 4.513379 3.785421 2.407003 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4.307562 2.212408 4.403966 5.399605 5.090856 1.104057 5.789246 6.585026 6.737864 3.868386 7.096080 2.105385 3.402837 4.645898 4.930953 2.565559 3.100324 5.175645 4.960319 6.140421 1.782906 0.000000 3.768566 6.288118 2.785082 3.545303 4.571230 4.049171 2.185100 4.643235 5.902865 4.290059 1.104086 5.966772 7.000256 7.016016 3.251330 7.738232 3.115589 4.307024 4.645726 4.776432 3.109197 2.516883 4.138866 4.025703 5.393938 1.793384 1.784897 0.000000 2.630624 5.323935 5.378275 4.725023 3.456866 5.956121 6.622452 2.167858 3.915850 6.666171 6.653804 1.094272 3.451016 2.191120 3.334937 6.196415 4.745741 5.547889 6.824952 5.314415 7.232798 7.315153 6.090009 7.486360 7.244836 7.737677 6.254667 6.315245 0.000000 5.325901 2.760825 5.635692 4.763745 3.475482 5.364482 7.000171 3.912382 2.191017 6.441022 7.833777 3.435541 1.093435 2.172203 6.150741 2.544663 5.475245 4.771052 5.656311 4.348142 7.100467 7.638020 6.463090 7.443340 6.508617 8.852479 7.549904 8.000247 4.351498 0.000000 4.599900 4.650373 6.279669 5.471272 3.953194 6.369146 7.693305 3.432479 3.433587 7.216257 8.148481 2.174159 2.172359 1.095624 5.373622 4.927525 5.868830 5.922436 7.015309 5.417429 8.079521 8.359727 6.857381 8.215984 7.473483 9.243745 7.786953 8.027809 2.531608 2.491928 0.000000 2.123328 5.179895 2.459075 3.025540 3.106265 3.355316 3.309152 2.720030 4.357676 3.586863 3.293811 3.775000 5.092922 4.843222 1.106612 6.541619 3.057410 4.108475 4.383753 3.493270 4.303677 3.677880 2.954097 3.999424 4.544596 4.313931 3.505040 2.668760 4.073064 6.119615 5.754360 0.000000 2.136873 5.973911 4.116819 4.305073 3.767122 4.816635 5.107749 2.728567 4.826707 4.978385 4.963807 3.122437 5.072473 4.342772 1.108607 7.186680 4.279336 5.397862 5.890789 4.612972 6.052565 5.494601 4.137145 5.553421 5.754228 5.969949 4.971326 4.248228 2.955941 6.091273 5.001898 1.824443 0.000000 2.068608 6.521583 3.975168 4.183312 4.193389 5.102477 4.483528 3.332050 5.531023 5.350643 3.828127 4.169937 6.086082 5.505403 1.101621 7.892133 3.752205 5.276544 6.065744 5.235283 5.433922 4.954334 4.668592 5.620518 6.331485 4.714822 3.745878 3.014144 4.045056 7.168647 6.289551 1.817857 1.807489 0.000000 6.471618 2.134455 5.436898 4.855145 4.130812 4.690848 6.624626 5.141610 2.796868 5.746858 7.809703 5.191181 2.858153 4.213128 7.089017 1.107554 5.818903 4.482730 4.570966 3.777055 6.501866 7.079547 6.128544 6.673861 5.546271 8.690550 7.728635 8.158546 6.228982 2.327623 4.724246 6.693542 7.196769 8.122730 0.000000 6.383596 2.133078 5.794234 4.787489 4.092340 5.459163 6.857850 5.090355 2.776426 6.780915 7.846769 5.147830 2.851999 4.189507 7.328500 1.107412 5.527898 4.250706 5.283723 4.676075 6.581278 7.538071 7.164172 7.616550 6.810910 8.705590 7.525143 8.320449 6.173910 2.355339 4.706846 7.092484 7.577300 8.267577 1.809101 0.000000 6.891139 2.046802 5.345253 4.666649 4.442478 4.711666 6.216463 5.716529 3.336204 5.966279 7.439745 6.104779 3.941150 5.348516 7.611858 1.100205 5.562777 3.917225 4.220820 4.122428 5.796601 6.725901 6.589214 6.684784 5.861313 8.173669 7.315094 8.015509 7.192178 3.638413 6.025093 7.120240 7.964245 8.539780 1.804109 1.805068 0.000000 0.6230386 0.4133895 0.3025942 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= 198 198 198 199 199 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 47985 LenC2= 8955 LenP2D= 29168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.95D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 37 MxSgA2= 37. 1 Closed 1 0 1 -711.848544771057 -711.955282312281 -0.106737541224 -712.148185402936 -0.192903090655 -712.151597897908 -0.003412494972 -712.158558281787 -0.006960383878 -712.159127674032 -0.000569392246 -712.159152924279 -0.000025250246 -712.159155542759 -0.000002618480 -712.159010423556 0.000145119203 -712.159010801520 -0.000000377964 -712.159010766685 0.000000034835 -712.159010939180 -0.000000172496 -712.159010945460 -0.000000006280 -712.159010945827 -0.000000000367 -712.159010945881 -0.000000000053 -712.159010945871 0.000000000010 -712.159010946 16 7.098593661556e+02 -4.052264387471e+03 1.434216956855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523232. IVT= 143864 IEndB= 143864 NGot= 4160749568 MDV= 3950408949 LenX= 3950408949 LenY= 3950367704 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.68241951e-01 -9.17080707e-01 -4.73726706e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 7 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 0.011952417 0.016675777 0.028404180 0.027122467 -0.013623611 0.015421071 0.002201562 0.002469448 -0.005749016 -0.011406129 0.008491555 0.012424536 0.032295382 -0.011127142 0.013930496 0.008121364 -0.001497500 -0.022646874 0.010130736 0.016781233 -0.002907058 -0.022017047 -0.008502459 -0.009805884 -0.030037194 0.005894743 -0.007476319 0.005747790 -0.009141485 -0.008076525 0.009370002 0.002874320 0.010272910 -0.013607329 0.012596657 -0.006386326 -0.022357455 0.004047457 -0.008395750 -0.001870497 0.004974358 -0.000879921 0.009537932 0.007523310 -0.016183899 -0.000044046 -0.020491035 0.003713511 0.005265689 0.006265129 -0.003720703 -0.001854176 -0.012360866 0.005569603 -0.004684239 -0.008172444 0.008184342 -0.009191580 0.003767225 0.006016784 0.000563789 -0.012349676 0.008888321 -0.001182863 -0.004713924 -0.007351355 0.001539141 0.006045239 -0.001800421 0.006725202 -0.001369486 0.000566879 -0.002798186 -0.004853966 -0.004348223 0.007067392 -0.000188424 0.001636120 -0.003051420 0.003121395 0.005248030 -0.003123087 0.003476191 -0.003812612 0.000814212 0.006547853 -0.000319569 -0.000136884 -0.007021686 0.001093870 -0.005773313 0.000803997 -0.002010842 0.002970146 -0.007677825 -0.001376233 -0.003345169 0.006671805 -0.007821234 0.004625055 0.002583005 0.003294585 -0.006684635 0.001495697 -0.006432865 -0.008784988 0.002543969 0.000315414 0.005899958 -0.002558835 0.002520979 0.032295382 0.009825545 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -712.186113210429 -712.186132186833 -0.000018976405 -712.186131981639 0.000000205194 -712.186132366012 -0.000000384373 -712.186132377790 -0.000000011778 -712.186132382477 -0.000000004687 -712.186132382775 -0.000000000299 -712.186132382812 -0.000000000036 -712.186132382806 0.000000000006 -712.186132383 9 7.085571478916e+02 -3.993724644245e+03 1.405862071698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523232. IVT= 143864 IEndB= 143864 NGot= 4160749568 MDV= 3950408949 LenX= 3950408949 LenY= 3950367704 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= 20503 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 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 -18.791624 -18.759732 -13.978854 -9.962483 -9.952070 -9.949774 -9.921331 -9.909027 -9.907291 -9.906368 -9.905990 -9.903855 -9.902131 -9.894286 -9.875273 -9.875162 -0.966478 -0.934784 -0.823036 -0.769090 -0.697684 -0.676217 -0.675461 -0.650731 -0.631364 -0.611827 -0.589466 -0.549432 -0.532491 -0.525248 -0.493347 -0.470982 -0.439958 -0.430508 -0.419336 -0.417327 -0.407102 -0.406057 -0.393434 -0.383680 -0.380806 -0.372202 -0.364838 -0.358217 -0.349480 -0.335121 -0.329550 -0.324026 -0.322454 -0.311556 -0.304579 -0.300256 -0.288001 -0.282870 -0.278090 -0.275460 -0.262863 -0.207873 -0.204666 -0.190687 -0.154197 -0.035266 -0.021549 0.038273 0.063269 0.085774 0.090525 0.092042 0.093625 0.107899 0.116512 0.121356 0.125477 0.133549 0.139645 0.144497 0.150745 0.157599 0.159828 0.166552 0.168405 0.170783 0.173819 0.178910 0.181848 0.185990 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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 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13232 0.85944 0.93947 0.91327 1.12980 1.18405 1.11588 0.29652 0.36595 0.36516 1.13232 0.85937 0.94259 0.90802 1.15712 0.98033 1.29311 0.35761 0.18130 0.46925 1.15949 0.83079 0.83500 0.78155 0.88570 1.10559 0.98916 0.06669 0.29876 0.17635 1.17428 0.81411 0.72462 0.71182 0.82725 0.96641 0.85642 0.04406 0.21360 0.13724 1.17432 0.81384 0.74906 0.41296 0.89407 0.89572 0.81539 -0.10459 -0.05431 0.21166 1.17434 0.81421 0.73317 0.61314 0.93428 0.83730 0.85293 0.16379 0.11770 0.05348 1.17435 0.81423 0.73372 0.61095 0.81712 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0.26062 0.50398 0.22830 0.51378 0.28083 0.51469 0.26577 0.51198 0.26913 0.51146 0.26535 0.51314 0.24396 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 O O N 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 -0.301876 -0.281016 -0.129098 -0.469806 0.191870 -0.294351 -0.301493 0.194435 0.202908 -0.693390 -0.684598 -0.379544 -0.394029 -0.207987 -0.530232 -0.538216 0.227204 0.224182 0.177517 0.234595 0.178269 0.203624 0.221501 0.206604 0.208859 0.207229 0.220782 0.220927 0.246176 0.237947 0.223363 0.267718 0.205396 0.219542 0.218896 0.223199 0.242892 0.00000 -3.42098755e-01 -9.51046928e-01 -4.15207688e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8695 -2.4173 -1.0554 2.7773 -86.1700 -91.2672 -99.3978 6.3236 1.5260 -5.0285 6.1083 1.0112 -7.1195 6.3236 1.5260 -5.0285 -51.7035 -10.1217 11.9298 -29.9118 -8.9359 0.8594 -5.1189 5.0685 -8.3775 6.0445 -2810.2133 -1669.4978 -659.2049 -40.1862 58.7588 12.2237 -40.8231 21.0479 25.6967 -715.2818 -619.7811 -396.3051 -16.1350 -3.9298 -17.4333 0 -712.1861324 4.167E-9 3.753E-5 4.5413748,0.7517925,-5.2931672,4.7014049,1.134537,-3.7385365 C01 [X(C13H21N1O2)] -0.3420988 -0.9510469 -0.4152077 @ 0.000064911 -0.000107049 0.000039552 -0.000094672 0.000095710 -0.000016152 -0.000081660 -0.000000501 0.000019964 0.000071265 0.000028139 -0.000023317 0.000005941 -0.000058471 0.000036727 0.000051726 0.000012371 -0.000029967 0.000027164 0.000016751 -0.000010283 -0.000051927 0.000131525 -0.000041923 0.000052826 -0.000155522 0.000047502 0.000029425 -0.000004367 -0.000028413 -0.000013005 0.000002576 0.000017971 0.000010458 -0.000008830 -0.000029424 -0.000056216 0.000066273 -0.000023760 0.000057178 -0.000024166 0.000022531 -0.000033719 0.000058484 -0.000003298 0.000133358 0.000009717 0.000007747 -0.000013067 0.000008672 -0.000016900 -0.000005652 -0.000029670 0.000003998 -0.000006936 -0.000013685 0.000007036 -0.000006127 0.000010893 -0.000002833 -0.000007256 -0.000014771 0.000013820 -0.000003881 -0.000008509 0.000012061 -0.000000800 0.000018910 0.000013383 -0.000010801 -0.000000157 0.000007432 -0.000010732 0.000006878 0.000007670 0.000000738 -0.000009000 -0.000002950 -0.000004794 -0.000008128 -0.000003634 -0.000012423 0.000010156 -0.000005936 -0.000012709 -0.000004305 0.000006052 0.000013487 -0.000010041 -0.000003436 -0.000010112 -0.000004182 -0.000003267 0.000004599 0.000001633 0.000019992 -0.000005219 -0.000013196 -0.000006482 -0.000006744 -0.000005243 0.000012049 -0.000032409 0.000001504 -0.000015655 -0.000030672 -0.000003865 -0.000011991 -0.000011544 0.000003463 -0.000015865 202.1445999999999 AuxInfo=1/0/N:10,11,15,16,6,7,14,12,13,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(12,13)(15,16)/CRV:7.3,8.3,9.3,11.3,12.3,13.3/rA:37OONCC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s5;s2s5;s6;s7;s8;s9;s12s13;s1;s2;s4;s4;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000034492 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:10,11,15,16,6,7,14,12,13,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(12,13)(15,16)/CRV:7.3,8.3,9.3,11.3,12.3,13.3/rA:37OONCC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s5;s2s5;s6;s7;s8;s9;s12s13;s1;s2;s4;s4;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8879.inp" -scrdir="/scratch/" chk=000034492-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 000034492 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000227 0.000067 0.108571 0.028476 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.166503e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1167.1192644388 202 468 202 61 61 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 37 37 37 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 0 202.1445999999999 AuxInfo=1/0/N:10,11,15,16,6,7,14,12,13,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(12,13)(15,16)/CRV:7.3,8.3,9.3,11.3,12.3,13.3/rA:37OONCC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s5;s2s5;s6;s7;s8;s9;s12s13;s1;s2;s4;s4;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.847548 0.000000 3.398565 3.677587 0.000000 2.903889 2.830589 1.503832 0.000000 2.452768 2.396784 2.537478 1.519496 0.000000 4.480625 3.372785 1.492754 2.481692 3.072417 0.000000 4.324062 4.781734 1.492350 2.459395 3.831794 2.472420 0.000000 1.416620 3.689539 3.319321 2.558146 1.420050 4.040050 4.561768 0.000000 3.731843 1.410431 3.532969 2.574691 1.426885 3.535187 4.847203 2.429226 0.000000 5.250380 4.772648 2.530270 3.842976 4.324540 1.540243 3.140060 4.997774 4.823557 0.000000 4.084836 5.844310 2.540066 3.127181 4.412955 3.838609 1.541132 4.767851 5.662229 4.356833 0.000000 2.429595 4.231007 4.619987 3.869543 2.479944 5.098544 5.937345 1.415202 2.822158 5.951822 6.165451 0.000000 4.232996 2.484879 4.777229 3.880437 2.482862 4.705266 6.161608 2.819002 1.416479 5.805290 6.886623 2.449780 0.000000 3.717174 3.756069 5.210700 4.375824 2.857580 5.366852 6.611651 2.436699 2.441894 6.299173 7.088657 1.408304 1.412887 0.000000 1.481250 5.593906 3.348543 3.513721 3.294299 4.318332 4.189205 2.436045 4.561593 4.650876 3.914596 3.290597 5.081730 4.552605 0.000000 6.156826 1.463598 5.077775 4.291145 3.739161 4.543670 6.147611 4.889012 2.460981 5.809737 7.275457 5.121325 2.867753 4.279908 6.923991 0.000000 2.563863 3.748786 2.107727 1.102978 2.128249 3.407715 2.585912 2.687624 3.352162 4.621931 2.672219 4.056985 4.528347 4.797970 3.330827 5.180999 0.000000 3.934320 2.382463 2.162963 1.113898 2.158765 2.733511 2.782840 3.428938 2.671504 4.236359 3.655948 4.606162 4.068960 4.850051 4.627115 3.746960 1.798814 0.000000 5.337941 3.297366 2.165568 2.873397 3.655898 1.119755 2.680687 4.831305 3.883464 2.192683 4.197373 5.893469 5.138627 6.012433 5.328472 4.314335 3.807141 2.677168 0.000000 4.305067 2.683379 2.104007 2.557432 2.570488 1.103325 3.392919 3.553367 2.715288 2.163273 4.634938 4.393955 3.742611 4.462248 4.294575 3.769625 3.601623 2.822372 1.778171 0.000000 5.007703 4.620651 2.162091 2.653624 4.140422 2.867809 1.121178 5.090995 4.963660 3.769167 2.189196 6.456814 6.356504 6.986197 5.117535 5.895335 2.807478 2.512307 2.635999 3.744276 0.000000 5.094911 5.432376 2.107872 3.391923 4.635044 2.553134 1.104793 5.333611 5.563951 2.674276 2.159374 6.653770 6.841844 7.302577 4.682381 6.720991 3.644874 3.689952 2.726091 3.619372 1.783924 0.000000 4.793892 5.180056 2.770719 4.049434 4.297153 2.183604 3.546111 4.658456 4.927965 1.104627 4.470464 5.513359 5.744899 5.996398 3.967265 6.264716 4.719480 4.683811 3.110729 2.518840 4.386890 3.165218 0.000000 5.788787 5.565568 2.864174 4.312052 5.072650 2.214116 2.917463 5.741600 5.701029 1.105163 4.061700 6.812457 6.778421 7.264838 5.104548 6.642865 4.938552 4.653916 2.572908 3.104766 3.536310 2.108605 1.787775 0.000000 6.123941 4.970757 3.476505 4.633915 4.950038 2.182804 4.122698 5.691637 5.167767 1.106160 5.423174 6.490741 6.032834 6.634787 5.561551 5.772164 5.523209 4.882120 2.522016 2.482081 4.593675 3.619453 1.793731 1.781880 0.000000 5.145078 6.723397 3.483217 4.104669 5.465962 4.625767 2.183418 5.864470 6.667298 5.009431 1.106046 7.263918 7.932133 8.179317 4.930677 8.117869 3.638407 4.460447 4.818045 5.526489 2.517883 2.474938 5.215362 4.498102 6.035362 0.000000 3.671580 5.662866 2.871666 2.896167 4.121229 4.307562 2.212407 4.403966 5.399605 5.090856 1.104057 5.789246 6.585026 6.737864 3.868386 7.096079 2.105385 3.402836 4.645898 4.930952 2.565559 3.100324 5.175644 4.960318 6.140420 1.782906 0.000000 3.768566 6.288118 2.785082 3.545303 4.571230 4.049171 2.185099 4.643236 5.902865 4.290059 1.104086 5.966772 7.000256 7.016016 3.251331 7.738232 3.115589 4.307024 4.645726 4.776433 3.109198 2.516883 4.138867 4.025703 5.393939 1.793384 1.784897 0.000000 2.630624 5.323935 5.378276 4.725023 3.456867 5.956121 6.622452 2.167858 3.915851 6.666171 6.653804 1.094273 3.451016 2.191120 3.334936 6.196415 4.745742 5.547889 6.824953 5.314415 7.232798 7.315153 6.090008 7.486359 7.244836 7.737676 6.254666 6.315245 0.000000 5.325902 2.760825 5.635693 4.763746 3.475483 5.364482 7.000172 3.912382 2.191017 6.441022 7.833777 3.435541 1.093436 2.172204 6.150741 2.544664 5.475245 4.771052 5.656311 4.348141 7.100467 7.638021 6.463090 7.443340 6.508617 8.852480 7.549904 8.000248 4.351499 0.000000 4.599901 4.650372 6.279669 5.471272 3.953195 6.369146 7.693305 3.432479 3.433587 7.216257 8.148481 2.174160 2.172358 1.095624 5.373622 4.927525 5.868830 5.922436 7.015310 5.417429 8.079521 8.359727 6.857381 8.215985 7.473483 9.243745 7.786953 8.027810 2.531609 2.491928 0.000000 2.123328 5.179895 2.459075 3.025539 3.106265 3.355316 3.309152 2.720030 4.357676 3.586862 3.293811 3.775000 5.092922 4.843222 1.106613 6.541619 3.057410 4.108474 4.383753 3.493270 4.303676 3.677880 2.954097 3.999424 4.544597 4.313930 3.505039 2.668760 4.073063 6.119616 5.754360 0.000000 2.136874 5.973912 4.116820 4.305074 3.767123 4.816636 5.107749 2.728567 4.826708 4.978385 4.963807 3.122438 5.072474 4.342773 1.108607 7.186681 4.279336 5.397863 5.890790 4.612972 6.052565 5.494601 4.137145 5.553421 5.754229 5.969949 4.971326 4.248229 2.955941 6.091274 5.001899 1.824443 0.000000 2.068608 6.521584 3.975169 4.183312 4.193390 5.102478 4.483528 3.332050 5.531023 5.350643 3.828127 4.169938 6.086083 5.505404 1.101622 7.892134 3.752205 5.276544 6.065745 5.235283 5.433922 4.954335 4.668593 5.620518 6.331485 4.714822 3.745878 3.014145 4.045056 7.168648 6.289552 1.817857 1.807489 0.000000 6.471618 2.134454 5.436897 4.855145 4.130812 4.690847 6.624626 5.141609 2.796868 5.746858 7.809702 5.191180 2.858153 4.213128 7.089017 1.107554 5.818903 4.482730 4.570966 3.777054 6.501866 7.079547 6.128543 6.673860 5.546270 8.690550 7.728635 8.158545 6.228982 2.327623 4.724246 6.693542 7.196769 8.122730 0.000000 6.383597 2.133079 5.794235 4.787490 4.092340 5.459163 6.857850 5.090355 2.776426 6.780915 7.846769 5.147831 2.851999 4.189508 7.328501 1.107412 5.527899 4.250707 5.283723 4.676075 6.581278 7.538072 7.164172 7.616550 6.810910 8.705591 7.525143 8.320450 6.173911 2.355339 4.706846 7.092484 7.577301 8.267578 1.809101 0.000000 6.891139 2.046802 5.345253 4.666649 4.442477 4.711666 6.216463 5.716528 3.336204 5.966279 7.439744 6.104779 3.941151 5.348517 7.611858 1.100205 5.562777 3.917226 4.220820 4.122427 5.796600 6.725901 6.589213 6.684784 5.861313 8.173669 7.315093 8.015509 7.192179 3.638413 6.025093 7.120240 7.964245 8.539781 1.804110 1.805068 0.000000 C13H21NO2 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 0 202.1445999999999 AuxInfo=1/0/N:10,11,15,16,6,7,14,12,13,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(12,13)(15,16)/CRV:7.3,8.3,9.3,11.3,12.3,13.3/rA:37OONCC3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s5;s2s5;s6;s7;s8;s9;s12s13;s1;s2;s4;s4;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6230386 0.4133895 0.3025942 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= 47985 LenC2= 8955 LenP2D= 29168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.95D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 200 200 200 200 200 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -711.900978817491 -711.994653064728 -0.093674247238 -712.171713945812 -0.177060881084 -712.175892770366 -0.004178824554 -712.185263582538 -0.009370812171 -712.186072343515 -0.000808760978 -712.186102736500 -0.000030392985 -712.186105561289 -0.000002824789 -712.186037408347 0.000068152942 -712.186037571746 -0.000000163399 -712.186037628843 -0.000000057096 -712.186037704927 -0.000000076084 -712.186037708838 -0.000000003911 -712.186037709073 -0.000000000235 -712.186037709067 0.000000000006 -712.186037709106 -0.000000000040 -712.186037709 16 7.085577073050e+02 -3.993725392765e+03 1.405862383312e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523572. IVT= 144204 IEndB= 144204 NGot= 4160749568 MDV= 3950408609 LenX= 3950408609 LenY= 3950367364 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= 20503 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 4160748992 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390128. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.60D-15 1.00D-09 XBig12= 2.69D+02 9.33D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 8.51D+01 2.12D+00. 111 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 2.27D-01 4.71D-02. 111 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 4.83D-05 6.48D-04. 55 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 5.19D-09 8.10D-06. 3 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 3.19D-13 4.91D-08. 2 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 3.65D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 504 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.287 -5.808 171.487 10.186 8.257 114.387 298.977 -12.636 309.145 29.473 23.678 185.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1856.100S Tue May 2 01:40:55 2017 -18.79164 -18.75972 -13.97881 -9.96249 -9.95207 -9.94977 -9.92133 -9.90902 -9.90728 -9.90636 -9.90599 -9.90384 -9.90213 -9.89428 -9.87527 -9.87516 -0.96649 -0.93478 -0.82302 -0.76909 -0.69768 -0.67621 -0.67546 -0.65073 -0.63136 -0.61183 -0.58946 -0.54943 -0.53249 -0.52525 -0.49334 -0.47098 -0.43996 -0.43050 -0.41934 -0.41733 -0.40710 -0.40605 -0.39343 -0.38368 -0.38080 -0.37219 -0.36484 -0.35822 -0.34948 -0.33512 -0.32955 -0.32403 -0.32245 -0.31156 -0.30458 -0.30025 -0.28800 -0.28287 -0.27809 -0.27546 -0.26286 -0.20787 -0.20466 -0.19069 -0.15418 -0.03527 -0.02155 0.03827 0.06327 0.08576 0.09053 0.09204 0.09363 0.10790 0.11651 0.12136 0.12548 0.13355 0.13964 0.14448 0.15074 0.15760 0.15983 0.16654 0.16840 0.17079 0.17382 0.17891 0.18185 0.18600 0.19266 0.19399 0.19935 0.19991 0.20578 0.21003 0.21507 0.22206 0.23586 0.24192 0.24503 0.25317 0.26438 0.26631 0.29087 0.29257 0.29699 0.30261 0.30584 0.31272 0.32106 0.32635 0.33056 0.34003 0.34567 0.36308 0.37042 0.37812 0.38210 0.38300 0.39522 0.40310 0.40991 0.41358 0.41605 0.42974 0.43206 0.44589 0.46181 0.47081 0.48274 0.49339 0.49642 0.51884 0.52785 0.53308 0.57636 0.59054 0.61336 0.61812 0.63185 0.66229 0.67552 0.72075 0.73239 0.76281 0.77902 0.79954 0.83433 0.84735 0.86847 0.88007 0.89159 0.90449 0.90876 0.91672 0.94451 0.95920 0.98120 0.98918 1.00181 1.01908 1.03359 1.04726 1.05146 1.05489 1.06505 1.07945 1.09585 1.10727 1.11286 1.11596 1.14043 1.15380 1.17371 1.19242 1.20200 1.21648 1.22944 1.24804 1.26099 1.29215 1.31412 1.33222 1.39600 1.44470 1.46673 1.59573 1.75402 1.82042 22.32649 22.51056 22.52966 22.54643 22.55945 22.57851 22.60272 22.64584 22.66166 22.66662 22.67768 22.72365 22.79834 31.55658 41.56058 41.58828 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 O O N 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 -0.301929 -0.280981 -0.129022 -0.469572 0.191862 -0.294305 -0.301429 0.194521 0.202834 -0.693589 -0.684695 -0.379576 -0.393967 -0.208051 -0.530166 -0.538174 0.227092 0.224145 0.177476 0.234589 0.178233 0.203606 0.221535 0.206657 0.208893 0.207241 0.220782 0.220940 0.246170 0.237939 0.223390 0.267680 0.205385 0.219524 0.218887 0.223201 0.242876 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 O O N C C C C C C C C C C C C C -0.301929 -0.280981 -0.129022 -0.018335 0.191862 0.117760 0.080410 0.194521 0.202834 -0.056504 -0.035733 -0.133406 -0.156029 0.015339 0.162422 0.146789 0.00000 4.82832014e-01 -8.62173828e-01 4.66132349e-01 1.84287134e+02 -5.80847875e+00 1.71486649e+02 1.01860529e+01 8.25698682e+00 1.14386528e+02 -14.1758 -10.0974 -8.0389 -0.0007 -0.0003 0.0004 10.1617 32.9548 50.9723 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.5856 32.5886 50.9464 59.5969 73.9735 84.9551 105.3246 139.3639 167.8916 179.1240 187.9565 200.9739 220.9495 235.5520 255.1794 277.2586 289.3512 306.9052 335.5175 352.8574 389.9989 436.6519 463.9804 479.5306 515.3652 528.2608 583.3992 629.5361 679.3529 710.6728 752.5968 787.4576 795.4347 800.0521 828.2527 837.2981 867.9215 908.1075 953.4843 959.0831 970.6349 979.7440 1052.2748 1056.0941 1071.0169 1074.6706 1084.6377 1112.0615 1113.4155 1121.3215 1148.9102 1155.0065 1160.3600 1178.5235 1185.7129 1196.4155 1217.2628 1238.0497 1264.5543 1279.7324 1282.8690 1361.4353 1363.2803 1371.3011 1383.6853 1387.6058 1389.9675 1418.3855 1433.9717 1451.1053 1454.2482 1455.3904 1459.8685 1464.5142 1466.1134 1467.9528 1469.8555 1476.0389 1478.2282 1485.2946 1486.8989 1491.3587 1589.5490 1596.3999 2844.3630 2863.1352 2922.0277 2941.5969 2958.8662 2981.2456 2987.0357 3036.4700 3040.5281 3046.6782 3049.7238 3060.9614 3076.0358 3079.1316 3085.5192 3092.3965 3105.2195 3121.0743 3134.3942 3160.7270 3172.3656 2.9140 2.9826 2.5825 3.3334 2.8276 2.0377 2.6253 3.0862 2.7648 3.0682 1.5203 1.1237 1.4386 1.5095 2.7458 1.8455 2.3154 2.3416 2.6608 3.4256 4.1679 3.0492 3.3466 3.8453 5.9813 3.4992 4.2617 4.6127 4.4295 2.7125 1.7753 1.5904 1.1999 1.7186 3.9727 4.1183 1.4879 2.1136 2.1267 1.8357 2.8972 2.5895 2.6450 3.6333 1.9691 2.0511 2.0712 1.3938 1.7408 1.2460 1.3867 1.3519 1.9678 1.3646 2.2039 2.4675 2.0816 3.8966 1.3175 1.1365 1.1711 1.2920 1.3363 1.5820 3.0384 1.3496 1.2389 1.3226 1.2491 1.3005 1.3096 1.4731 1.4864 1.0568 1.0804 1.0508 1.0570 1.0680 1.1764 1.0537 1.0620 1.0663 6.8287 7.3629 1.0722 1.0719 1.0690 1.0316 1.0328 1.0356 1.0359 1.0868 1.1055 1.1038 1.0885 1.0893 1.0969 1.0980 1.0997 1.1000 1.1007 1.0994 1.0867 1.0917 1.0980 0.0000 0.0019 0.0039 0.0070 0.0091 0.0087 0.0172 0.0353 0.0459 0.0580 0.0316 0.0267 0.0414 0.0493 0.1053 0.0836 0.1142 0.1299 0.1765 0.2513 0.3735 0.3425 0.4245 0.5210 0.9360 0.5753 0.8546 1.0771 1.2045 0.8072 0.5924 0.5811 0.4473 0.6481 1.6057 1.7011 0.6604 1.0270 1.1392 0.9949 1.6082 1.4645 1.7256 2.3876 1.3308 1.3957 1.4356 1.0156 1.2715 0.9230 1.0785 1.0626 1.5611 1.1167 1.8256 2.0810 1.8173 3.5190 1.2413 1.0966 1.1356 1.4110 1.4632 1.7528 3.4275 1.5311 1.4102 1.5677 1.5133 1.6135 1.6319 1.8384 1.8664 1.3354 1.3682 1.3341 1.3455 1.3710 1.5146 1.3696 1.3833 1.3973 10.1656 11.0556 5.1111 5.1769 5.3778 5.2592 5.3273 5.4230 5.4456 5.9041 6.0213 6.0366 5.9648 6.0131 6.1149 6.1333 6.1687 6.1980 6.2533 6.3100 6.2901 6.4260 6.5105 1.9022 1.9185 0.6510 1.2536 2.6515 3.7747 7.8757 1.1622 3.1565 1.5608 0.7359 0.1204 1.5494 1.3366 1.4832 0.9720 1.5491 7.7698 1.6367 0.6809 7.9840 1.4026 0.4890 15.4970 5.5557 1.2549 4.4619 1.9528 1.1071 29.2146 32.3737 14.0453 10.2183 11.5659 7.3559 6.7424 0.9664 1.5591 11.3168 16.7588 5.3677 3.0818 41.1694 198.1070 10.5959 43.0309 4.5249 1.2667 4.7573 6.1031 3.7108 1.7589 23.5596 15.1184 16.7500 15.2988 77.4235 56.1080 11.5645 6.4117 13.4704 4.6318 8.4874 1.5192 4.1048 24.1408 30.5330 19.3982 14.1388 20.1929 33.3455 37.4480 3.4507 6.4323 15.8704 6.6059 8.3437 7.1449 13.7631 15.0883 10.3162 7.9506 91.5593 33.2493 73.4676 130.9129 74.4427 73.6398 70.5297 33.6345 29.6681 16.9014 16.9883 45.9016 0.9207 8.2276 41.2519 55.8795 62.3389 42.6522 30.5644 22.9341 7.7030 13.0503 16.0040 8 8 7 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 -0.07 -0.10 -0.07 0.08 -0.02 0.00 0.02 -0.03 -0.03 0.03 -0.09 -0.03 0.01 -0.05 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