Gaussian 09 GINC-KIMIK2034 CBGUSER 000232657 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 196.11859999999996 0 1 AuxInfo=1/0/N:15,14,11,10,6,7,8,9,13,12,4,5,2,3,1/E:(5,6)(7,8)/CRV:10.3,14.1/rA:35OOO1NNCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s1s3s5;s2s11;s1;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6749.inp" -scrdir="/scratch/" chk=000232657.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232657 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 13 13 14 14 14 15 15 15 12 14 13 32 12 6 7 10 8 9 12 8 16 17 9 18 19 20 21 22 23 11 24 25 13 26 27 28 29 15 30 31 33 34 35 1.384 1.4646 1.4347 0.9768 1.2151 1.5004 1.5012 1.5007 1.4896 1.4921 1.41 1.542 1.1122 1.1115 1.5422 1.1114 1.112 1.1133 1.1151 1.1147 1.1143 1.5361 1.1113 1.113 1.5299 1.109 1.1088 1.1042 1.1069 1.5141 1.1055 1.1047 1.0961 1.1019 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 6 6 7 8 8 9 4 4 4 8 8 16 4 4 4 9 9 18 5 5 5 6 6 20 5 5 5 7 7 22 4 4 4 11 11 24 10 10 10 13 13 26 1 1 3 2 2 2 11 11 28 1 1 1 15 15 30 14 14 14 33 33 34 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 32 7 10 10 9 12 12 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 11 24 25 24 25 25 13 26 27 26 27 27 3 5 5 11 28 29 28 29 29 15 30 31 30 31 31 33 34 35 34 35 35 116.5813 110.6601 110.3357 111.1728 110.5371 112.1804 119.1941 115.6587 109.3135 108.1356 113.1929 109.206 110.0207 106.8679 109.4121 113.2327 108.1265 109.9734 108.9392 107.0386 111.775 109.788 106.955 110.4925 110.1989 107.4801 111.9396 106.8752 109.5751 110.3234 110.4035 107.5703 108.9626 113.1502 108.4331 110.3366 109.2607 106.6036 111.1504 109.5616 110.7696 110.7036 109.3795 105.1148 123.0558 110.4249 126.2269 110.4355 109.0016 102.3918 112.4114 112.5346 109.57 110.0802 100.366 108.5744 113.4113 112.6314 111.0116 111.4827 110.8392 111.7382 107.4045 107.9035 107.2616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 32 32 32 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 1 1 1 30 30 30 31 31 31 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 14 14 14 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 3 5 15 30 31 11 28 29 8 16 17 8 16 17 9 18 19 9 18 19 11 24 25 11 24 25 6 20 21 6 20 21 7 22 23 7 22 23 1 3 1 3 5 20 21 5 20 21 5 20 21 5 22 23 5 22 23 5 22 23 13 26 27 13 26 27 13 26 27 2 28 29 2 28 29 2 28 29 33 34 35 33 34 35 33 34 35 -3.8941 170.2424 77.1485 -163.0543 -46.5665 -60.1794 63.7807 179.7809 -60.2733 -179.0629 62.7395 176.7179 57.9283 -60.2693 59.9137 -63.1387 178.4333 -176.7073 60.2402 -58.1878 -76.5534 46.5787 164.6188 160.5536 -76.3143 41.7258 -53.0429 -176.024 67.6537 86.7267 -36.2544 -152.5767 52.7197 -68.1759 175.5491 -88.5612 150.5431 34.2681 21.1756 -164.9174 159.6085 -26.4846 56.4584 179.0382 -62.3298 174.5805 -62.8396 55.7923 -68.4212 54.1587 172.7906 -55.7248 63.1513 -178.0828 69.2408 -171.8831 -53.1172 -173.7376 -54.8615 63.9044 -172.1034 -49.4362 66.0771 63.0984 -174.2344 -58.7211 -53.7943 68.8728 -175.6139 -171.9718 66.0557 -58.2348 66.0224 -55.95 179.7594 -49.3462 -171.3187 64.3908 172.3949 -68.0174 51.5592 60.8615 -179.5509 -59.9743 -66.283 53.3046 172.8812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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= 8515 NPrTT= 42570 LenC2= 7600 LenP2D= 24752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.31D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00171 0.00349 0.00442 0.00500 0.00581 0.00741 0.00832 0.01008 0.01224 0.01578 0.01800 0.01981 0.02620 0.03618 0.04014 0.04195 0.04491 0.04660 0.04769 0.04878 0.05135 0.05339 0.05417 0.05605 0.05634 0.05652 0.05827 0.05970 0.06006 0.06077 0.06846 0.07855 0.08179 0.08797 0.08823 0.08910 0.08984 0.09007 0.09368 0.09947 0.11631 0.11846 0.12102 0.12593 0.12856 0.13823 0.13967 0.15025 0.15749 0.15945 0.16013 0.16243 0.16662 0.18966 0.21457 0.22087 0.22206 0.22820 0.23801 0.24728 0.25357 0.25984 0.27193 0.28154 0.29121 0.29317 0.29724 0.30054 0.31104 0.31586 0.31783 0.32084 0.32138 0.32171 0.32301 0.32361 0.32392 0.32408 0.32456 0.32481 0.32662 0.32805 0.32913 0.33050 0.33111 0.33169 0.33222 0.33495 0.33794 0.34110 0.34118 0.34292 0.38146 0.41183 0.42939 0.51125 0.51652 0.86889 RFO step: Lambda=-2.75489847D-08. 1 2 3 0.00155811 0.00000203 0.00000000 0.00000159 0.00000009 0.00000009 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 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.66865 2.81511 2.78081 1.87224 2.38720 2.80769 2.81091 2.80545 2.78748 2.78751 2.60489 2.91367 2.08578 2.11814 2.90877 2.11677 2.08970 2.07720 2.09618 2.09530 2.08193 2.91651 2.12024 2.09516 2.91103 2.09560 2.08995 2.10215 2.08575 2.89407 2.08330 2.08641 2.09056 2.08409 2.08647 2.00731 1.89740 1.92391 1.97529 1.94777 2.00507 2.18392 2.09274 1.93230 1.90694 1.94104 1.89201 1.90624 1.88403 1.93019 1.94817 1.89583 1.90155 1.90316 1.88391 1.92365 1.90340 1.90500 1.93295 1.89808 1.90042 1.91959 1.90746 1.88932 1.90499 1.94063 1.90149 1.97729 1.94876 1.86849 1.90655 1.89689 1.86123 1.95117 1.89004 1.94303 1.92096 1.88173 1.87560 2.15328 1.94211 2.18778 1.96310 1.93364 1.81683 1.92418 1.93380 1.88853 1.94057 1.80638 1.89520 1.95509 1.93867 1.92304 1.91653 1.92795 1.93678 1.88890 1.88864 1.90396 0.03964 -3.10492 1.47746 -2.70376 -0.66053 -1.04375 1.11864 -3.13827 -1.02903 -3.11153 1.09364 3.05905 0.97655 -1.10147 1.03796 -1.08215 3.12591 -3.03464 1.12844 -0.94668 -1.16823 0.99318 3.02416 2.93268 -1.18909 0.84188 -0.91889 -3.04434 1.16459 2.28096 0.15551 -1.91875 0.92646 -1.16455 3.04987 -2.27009 1.92208 -0.14668 -0.02300 3.11555 -3.10363 0.03492 0.94946 3.05730 -1.13822 3.04092 -1.13442 0.95325 -1.19356 0.91428 3.00195 -0.96486 1.12765 -3.05739 1.18256 -3.00812 -0.90997 -3.04840 -0.95589 1.14226 -2.96906 -0.84990 1.20834 1.12981 -3.03422 -0.97598 -0.89455 1.22460 -3.00034 -3.07006 1.04549 -1.04465 1.11194 -1.05570 3.13735 -0.92892 -3.09656 1.09648 3.05795 -1.14323 0.97072 1.04623 3.12825 -1.04099 -1.11256 0.96945 3.08340 -0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 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 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00009 0.00008 0.00008 -0.00004 0.00003 0.00007 0.00004 0.00003 -0.00002 -0.00004 -0.00012 0.00000 0.00001 -0.00005 0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00002 -0.00004 -0.00002 -0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00012 0.00008 -0.00004 -0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00005 -0.00004 0.00006 0.00007 -0.00003 0.00000 -0.00004 0.00006 -0.00005 -0.00001 0.00002 0.00002 0.00004 -0.00003 0.00003 -0.00002 0.00000 -0.00002 0.00010 0.00009 -0.00013 -0.00007 -0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 -0.00010 0.00001 0.00006 0.00000 0.00002 0.00006 0.00000 -0.00014 -0.00011 0.00012 -0.00001 0.00002 -0.00004 -0.00007 0.00010 -0.00001 -0.00001 0.00004 -0.00009 -0.00003 0.00000 0.00000 0.00007 0.00005 -0.00001 0.00001 -0.00005 -0.00002 0.00002 0.00048 0.00041 -0.00041 -0.00043 -0.00041 0.00010 0.00022 0.00015 -0.00012 -0.00015 -0.00015 -0.00008 -0.00011 -0.00012 0.00003 0.00002 0.00000 -0.00002 -0.00002 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-0.00014 0.00002 -0.00003 0.00042 0.00029 -0.00074 -0.00074 -0.00066 0.00044 0.00046 0.00043 -0.00017 -0.00012 -0.00015 -0.00028 -0.00023 -0.00026 0.00021 0.00006 0.00000 0.00030 0.00015 0.00009 -0.00098 -0.00090 -0.00089 -0.00099 -0.00091 -0.00090 0.00008 0.00010 0.00013 0.00094 0.00096 0.00099 -0.00007 -0.00009 -0.00012 -0.00087 -0.00090 -0.00093 -0.00028 -0.00042 0.00062 0.00048 0.00005 0.00004 -0.00007 -0.00001 -0.00001 -0.00012 0.00001 0.00000 -0.00011 -0.00012 -0.00007 -0.00010 0.00003 0.00008 0.00004 0.00002 0.00007 0.00004 -0.00203 -0.00197 -0.00226 -0.00211 -0.00206 -0.00235 -0.00205 -0.00200 -0.00229 -0.00164 -0.00162 -0.00166 -0.00173 -0.00170 -0.00175 -0.00145 -0.00143 -0.00148 0.00019 0.00009 0.00006 0.00026 0.00015 0.00013 0.00006 -0.00004 -0.00007 2.66855 2.81514 2.78094 1.87219 2.38726 2.80764 2.81088 2.80545 2.78745 2.78742 2.60477 2.91372 2.08579 2.11808 2.90882 2.11674 2.08970 2.07722 2.09619 2.09531 2.08195 2.91654 2.12020 2.09515 2.91092 2.09561 2.08996 2.10213 2.08574 2.89402 2.08329 2.08640 2.09056 2.08412 2.08646 2.00743 1.89748 1.92382 1.97536 1.94787 2.00505 2.18391 2.09273 1.93224 1.90692 1.94110 1.89201 1.90626 1.88404 1.93015 1.94826 1.89581 1.90165 1.90302 1.88393 1.92369 1.90339 1.90509 1.93292 1.89806 1.90036 1.91960 1.90750 1.88933 1.90499 1.94058 1.90149 1.97733 1.94880 1.86851 1.90657 1.89679 1.86121 1.95127 1.89007 1.94307 1.92093 1.88184 1.87533 2.15331 1.94210 2.18777 1.96311 1.93360 1.81679 1.92421 1.93383 1.88854 1.94051 1.80633 1.89513 1.95514 1.93868 1.92316 1.91666 1.92792 1.93682 1.88876 1.88866 1.90394 0.04006 -3.10463 1.47673 -2.70449 -0.66119 -1.04331 1.11911 -3.13785 -1.02920 -3.11165 1.09349 3.05877 0.97632 -1.10173 1.03817 -1.08209 3.12591 -3.03434 1.12859 -0.94660 -1.16921 0.99228 3.02327 2.93169 -1.19000 0.84098 -0.91880 -3.04424 1.16472 2.28190 0.15647 -1.91776 0.92639 -1.16465 3.04975 -2.27097 1.92118 -0.14761 -0.02328 3.11513 -3.10301 0.03541 0.94951 3.05734 -1.13828 3.04092 -1.13444 0.95312 -1.19355 0.91428 3.00184 -0.96498 1.12758 -3.05749 1.18258 -3.00804 -0.90992 -3.04838 -0.95581 1.14230 -2.97108 -0.85188 1.20608 1.12770 -3.03628 -0.97833 -0.89660 1.22260 -3.00263 -3.07170 1.04387 -1.04631 1.11022 -1.05740 3.13560 -0.93038 -3.09799 1.09501 3.05814 -1.14314 0.97078 1.04649 3.12840 -1.04087 -1.11250 0.96941 3.08332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.008085 0.001558 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.607107e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 13 13 14 14 14 15 15 15 12 14 13 32 12 6 7 10 8 9 12 8 16 17 9 18 19 20 21 22 23 11 24 25 13 26 27 28 29 15 30 31 33 34 35 1.4122 1.4897 1.4715 0.9907 1.2633 1.4858 1.4875 1.4846 1.4751 1.4751 1.3784 1.5418 1.1037 1.1209 1.5393 1.1201 1.1058 1.0992 1.1093 1.1088 1.1017 1.5434 1.122 1.1087 1.5404 1.1089 1.106 1.1124 1.1037 1.5315 1.1024 1.1041 1.1063 1.1029 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 6 6 7 8 8 9 4 4 4 8 8 16 4 4 4 9 9 18 5 5 5 6 6 20 5 5 5 7 7 22 4 4 4 11 11 24 10 10 10 13 13 26 1 1 3 2 2 2 11 11 28 1 1 1 15 15 30 14 14 14 33 33 34 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 32 7 10 10 9 12 12 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 11 24 25 24 25 25 13 26 27 26 27 27 3 5 5 11 28 29 28 29 29 15 30 31 30 31 31 33 34 35 34 35 35 115.0105 108.7131 110.232 113.176 111.5991 114.8822 125.1295 119.9051 110.7126 109.2594 111.2137 108.4043 109.2194 107.9472 110.592 111.622 108.6229 108.9507 109.043 107.9401 110.2168 109.0569 109.1484 110.7498 108.7521 108.886 109.9846 109.2897 108.2502 109.1479 111.19 108.9473 113.2906 111.6558 107.0566 109.2372 108.6837 106.6404 111.7938 108.2913 111.3275 110.0626 107.8151 107.4639 123.374 111.275 125.3508 112.4774 110.7895 104.0965 110.2472 110.7985 108.2049 111.1864 103.4978 108.587 112.0185 111.0774 110.1823 109.8093 110.4632 110.9694 108.2259 108.2109 109.0891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 12 32 32 32 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 1 1 1 30 30 30 31 31 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 12 12 14 14 14 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 3 5 15 30 31 11 28 29 8 16 17 8 16 17 9 18 19 9 18 19 11 24 25 11 24 25 6 20 21 6 20 21 7 22 23 7 22 23 1 3 1 3 5 20 21 5 20 21 5 20 21 5 22 23 5 22 23 5 22 23 13 26 27 13 26 27 13 26 27 2 28 29 2 28 29 2 28 29 33 34 35 33 34 35 33 34 2.2714 -177.8988 84.6524 -154.9139 -37.8455 -59.8026 64.0936 -179.8097 -58.9591 -178.2774 62.6607 175.2706 55.9522 -63.1096 59.4705 -62.0028 179.1016 -173.8721 64.6546 -54.2409 -66.9346 56.9052 173.2714 168.0302 -68.13 48.2362 -52.6484 -174.4279 66.7261 130.6893 8.9098 -109.9362 53.082 -66.724 174.7444 -130.0668 110.1272 -8.4044 -1.3179 178.5078 -177.8248 2.001 54.3999 175.1702 -65.2152 174.2321 -64.9976 54.6171 -68.3861 52.3842 171.9988 -55.2826 64.6095 -175.1755 67.7555 -172.3524 -52.1373 -174.6605 -54.7684 65.4467 -170.1143 -48.6959 69.2327 64.7336 -173.848 -55.9193 -51.2542 70.1642 -171.9071 -175.9013 59.9021 -59.8542 63.7095 -60.4871 179.7566 -53.2234 -177.4199 62.8238 175.2074 -65.5021 55.6181 59.9448 179.2353 -59.6445 -63.7451 55.5454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11859999999996 AuxInfo=1/0/N:15,14,11,10,6,7,8,9,13,12,4,5,2,3,1/E:(5,6)(7,8)/CRV:10.3,14.1/rA:35OOO1NNCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s1s3s5;s2s11;s1;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.770676 0.000000 2.286230 9.404720 0.000000 4.490042 4.907174 4.627763 0.000000 2.294733 7.669362 2.343048 2.909677 0.000000 3.463126 5.368433 4.303473 1.500431 2.510121 0.000000 4.258755 6.172716 3.666065 1.501244 2.514846 2.463862 0.000000 2.662726 6.679095 3.641830 2.481796 1.489610 1.541957 2.911922 0.000000 3.634390 7.347659 2.847151 2.484177 1.492133 2.910466 1.542210 2.474599 0.000000 5.620350 3.788974 5.762141 1.500741 4.327649 2.475904 2.467126 3.828467 3.824315 0.000000 6.533618 2.435475 7.012304 2.471825 5.270143 3.095724 3.784401 4.409609 4.923002 1.536072 0.000000 1.384041 8.587073 1.215143 3.890737 1.410018 3.305055 3.278256 2.501217 2.456961 5.121668 6.214218 0.000000 7.866602 1.434669 8.265003 3.833604 6.697953 4.506201 4.948545 5.898970 6.247922 2.529018 1.529890 7.551659 0.000000 1.464594 10.008896 2.718997 5.833678 3.644342 4.815660 5.471329 4.123999 4.868645 6.853261 7.828980 2.423776 9.084244 0.000000 2.441343 9.963792 3.094861 6.026556 4.371290 5.118996 5.584156 4.855357 5.336717 6.780353 7.875267 3.090420 8.956223 1.514075 0.000000 4.216588 4.716740 5.349312 2.127745 3.458826 1.112245 3.418079 2.177865 3.904020 2.685252 2.716669 4.284755 4.109616 5.534461 5.869713 0.000000 3.123103 5.746066 4.058647 2.190952 2.840346 1.111485 2.785475 2.187818 3.363851 2.781281 3.603143 3.152344 4.811368 4.281759 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7.691922 3.849114 5.096829 6.148528 5.773512 8.226636 8.932136 8.990850 8.515390 10.921074 10.497008 0.000000 2.118177 11.449852 2.419908 6.725338 3.892221 5.982504 6.144759 4.721717 4.940195 8.071607 9.026784 2.562199 10.461424 1.104082 2.186458 6.732221 5.898742 6.057528 6.994431 4.340046 5.216280 5.429512 4.716895 8.130773 8.612889 9.080383 8.837059 10.843923 10.601518 1.809484 0.000000 9.495741 0.990749 10.058800 5.116072 7.791822 5.602752 6.406063 6.809172 7.488894 4.130359 2.686922 9.126478 2.020524 10.959196 11.393545 4.927038 6.119384 6.906619 6.387688 7.409297 6.604952 7.348289 8.455214 4.655851 4.327721 2.569619 2.951075 2.424927 2.876078 11.256798 11.512536 0.000000 3.445396 12.243194 4.114339 7.881054 5.417178 6.933671 7.359480 6.037825 6.543779 8.991184 9.953411 4.184300 11.265965 2.172002 1.106277 7.625194 6.450717 6.915614 8.297737 5.416098 6.821227 7.303573 6.317602 8.739523 9.648382 10.256584 9.597674 11.780359 11.169516 2.538363 2.549868 12.485412 0.000000 2.799248 10.988460 2.837426 6.476854 4.164231 5.723104 5.792088 5.004192 5.097912 7.533327 8.642311 3.016578 9.896562 2.177766 1.102851 6.567517 5.188399 5.256149 6.680656 4.637293 5.897577 5.983431 4.793562 7.250854 8.099662 8.996666 8.415573 10.324075 9.778466 3.107174 2.505906 11.263997 1.789780 0.000000 2.729658 10.663715 4.009405 6.625429 4.540231 5.533021 6.331502 4.859722 5.780200 7.617163 8.474865 3.618977 9.748615 2.185119 1.104113 6.134568 4.936183 5.846119 7.358458 4.149557 5.765433 6.611458 5.799346 7.296619 8.383310 8.860415 8.026040 10.350047 9.605563 2.552973 3.105541 10.954441 1.790632 1.797720 0.000000 1.5532809 0.1921292 0.1812455 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= 185 185 185 186 186 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 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= 8515 NPrTT= 42570 LenC2= 7431 LenP2D= 24131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.49D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 183 183 183 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -726.955928555370 -726.949961903898 0.005966651472 -727.182184328910 -0.232222425012 -727.142463272985 0.039721055925 -727.266561804768 -0.124098531783 -727.284004815788 -0.017443011020 -727.284389033938 -0.000384218150 -727.284441897191 -0.000052863253 -727.284446424626 -0.000004527435 -727.284528506609 -0.000082081982 -727.284528472073 0.000000034535 -727.284528699825 -0.000000227751 -727.284528755618 -0.000000055793 -727.284528777355 -0.000000021737 -727.284528777740 -0.000000000385 -727.284528777792 -0.000000000052 -727.284528777788 0.000000000004 -727.284528778 17 7.241249117197e+02 -3.822506681931e+03 1.309187135208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95358494e-01 -8.28305861e-02 -7.95416682e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009693867 -0.011144365 -0.009855112 -0.018410041 -0.021257143 -0.002471982 0.031214335 0.044946115 0.037381784 0.005536630 -0.001126430 0.018001495 -0.004261280 -0.006558036 0.019532185 -0.008049095 0.004439722 -0.009820812 -0.004987744 0.002239351 -0.009558118 0.003731254 -0.004207956 -0.013781333 0.005920587 0.011119098 -0.007355102 -0.000056291 0.007653989 -0.014718521 0.001815324 0.000073423 0.004976362 -0.033336555 -0.022506703 -0.043219316 0.003269505 -0.004215934 0.001986018 0.001825192 -0.005217055 -0.006419897 0.001568217 0.003191558 0.011097029 0.003895573 0.003073870 0.000501215 0.002326955 0.001120932 0.004869849 0.002437487 -0.003633343 0.002355754 0.001679751 -0.002736166 -0.001442320 -0.003425203 0.007948870 0.003442482 -0.000451656 -0.001532272 0.006105713 -0.000110000 -0.002770901 0.005533631 -0.002432371 -0.007180165 -0.002830451 0.002883384 -0.002531578 0.002062169 0.001816251 -0.001655619 -0.002508897 -0.000034419 0.002937123 0.002482163 -0.002401536 -0.000517354 0.004183814 0.004431024 0.006682612 0.004123790 0.004261688 0.005393694 0.000509667 0.006590886 0.000580145 0.004287458 0.002070819 -0.001377385 0.001555361 -0.002804882 0.005425413 -0.009397951 0.005747652 -0.003155113 0.001009694 0.000833954 0.001448897 -0.001108491 -0.003401527 -0.004951291 -0.001509331 0.044946115 0.010633403 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -727.298915272224 -727.298945953120 -0.000030680896 -727.298959065962 -0.000013112842 -727.298957031464 0.000002034498 -727.298959881930 -0.000002850466 -727.298959857335 0.000000024595 -727.298959925443 -0.000000068108 -727.298959929900 -0.000000004457 -727.298959930095 -0.000000000195 -727.298959930106 -0.000000000011 -727.298959930 10 7.238076570329e+02 -3.775419485813e+03 1.285809672426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 -18.789083 -18.758827 -18.732461 -14.029905 -13.998488 -10.032182 -9.948148 -9.946044 -9.932994 -9.931195 -9.929178 -9.927077 -9.926676 -9.900309 -9.886439 -0.993875 -0.924472 -0.912130 -0.873650 -0.835887 -0.714508 -0.704300 -0.691223 -0.655941 -0.603470 -0.595756 -0.573123 -0.544119 -0.530597 -0.488615 -0.473781 -0.456192 -0.430823 -0.429111 -0.421378 -0.420026 -0.411324 -0.407022 -0.388916 -0.384786 -0.375645 -0.366906 -0.359566 -0.347831 -0.343412 -0.332130 -0.326572 -0.321355 -0.317867 -0.314467 -0.309206 -0.298824 -0.283735 -0.273340 -0.238565 -0.219211 -0.216658 -0.202908 -0.174528 0.002994 0.037272 0.052095 0.072354 0.077936 0.083727 0.092622 0.100675 0.106031 0.109428 0.116188 0.117971 0.129289 0.134722 0.139378 0.143171 0.151311 0.153050 0.160688 0.167556 0.170996 0.173229 0.181736 0.182712 0.190242 0.191947 0.194596 0.198278 0.201420 0.205762 0.212154 0.221710 0.224623 0.241372 0.248867 0.258684 0.260721 0.270198 0.278713 0.282923 0.291008 0.306483 0.308190 0.314042 0.321571 0.329264 0.346357 0.347679 0.353220 0.366918 0.370075 0.377179 0.392672 0.401276 0.410011 0.442041 0.445353 0.449285 0.462727 0.473962 0.483499 0.495019 0.509323 0.529937 0.547505 0.590848 0.630572 0.658794 0.686105 0.693388 0.703034 0.760040 0.769476 0.802667 0.814604 0.819427 0.822365 0.843276 0.848149 0.857917 0.866545 0.882631 0.893882 0.915385 0.931823 0.940764 0.966287 0.977889 0.984150 0.988100 1.012409 1.020865 1.029085 1.050729 1.081845 1.085902 1.092247 1.097265 1.109832 1.125619 1.141545 1.155939 1.170131 1.185522 1.204693 1.219572 1.252835 1.278206 1.331409 1.362556 1.473258 1.496626 1.545612 1.647954 1.690919 1.739384 22.369030 22.467564 22.498493 22.524015 22.563870 22.589159 22.616619 22.620874 22.651784 22.665802 31.501945 31.537931 41.482696 41.528025 41.563718 29.116400 29.119132 29.117773 22.046250 22.049309 15.959492 15.959939 15.960151 15.957485 15.957388 15.958555 15.957635 15.957513 15.956721 15.956882 2.397417 2.543420 2.728434 1.846161 1.907478 1.482285 1.483568 1.557920 1.651199 1.680781 1.499451 1.590145 1.506812 1.378273 1.327877 1.522434 1.318881 1.212492 1.390697 1.139874 1.275092 1.265068 1.291861 1.455494 1.424109 1.821789 1.299500 1.382781 1.271953 1.373085 1.327867 1.319632 1.318558 1.294936 1.539657 1.294081 1.318122 1.850395 1.958111 2.322169 2.248118 2.423912 1.964644 1.666672 2.366067 1.459570 2.127035 1.222819 1.638804 1.352104 1.346877 1.176417 1.324376 1.167945 1.264161 1.361175 1.312740 1.361437 1.135834 1.730785 1.511567 1.256985 0.978889 1.387422 1.190131 1.492433 1.458590 1.376437 1.265397 1.409059 1.443634 1.381632 1.346737 1.395307 1.699624 1.820088 1.302581 1.383630 1.808218 1.443599 1.366012 1.657823 1.412157 1.596185 1.289546 1.940263 1.535808 1.533966 1.761724 1.477692 1.906211 1.761476 2.061895 1.861985 1.927951 2.148838 1.883432 2.342040 2.342122 2.422737 2.261494 2.527776 2.016699 1.749399 2.320078 2.206766 2.701791 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13237 0.85935 0.94571 0.89832 1.04667 1.10350 1.27209 0.26969 0.31338 0.47590 1.13238 0.85948 0.94892 0.90519 1.20668 1.20125 1.02268 0.45816 0.45456 0.24574 1.13251 0.85922 0.96960 0.85864 1.18906 1.12006 1.07753 0.37337 0.33532 0.39558 1.15943 0.83085 0.83203 0.76198 0.90851 0.92945 1.16462 0.07344 0.06394 0.35623 1.15913 0.83118 0.81676 0.67478 0.95346 0.97715 1.16717 0.08048 0.10785 0.37448 1.17432 0.81419 0.73140 0.62737 0.88082 0.83305 0.92234 0.07177 0.10370 0.17683 1.17433 0.81418 0.73236 0.62257 0.86896 0.87295 0.88962 0.08195 0.13571 0.15943 1.17429 0.81420 0.73164 0.64525 0.87243 0.86952 0.90412 0.07922 0.14518 0.16196 1.17429 0.81419 0.73122 0.64268 0.89308 0.81473 0.93798 0.09063 0.10440 0.18754 1.17435 0.81421 0.73140 0.62390 0.81344 0.93121 0.88022 0.03368 0.16105 0.15807 1.17429 0.81420 0.72667 0.61061 0.85805 0.91653 0.89290 0.07529 0.18406 0.16535 1.17450 0.81440 0.79729 0.13735 0.86321 0.81206 0.79848 0.06423 0.07904 0.14800 1.17442 0.81424 0.74100 0.61395 0.80755 0.87501 0.89279 0.08393 0.15960 0.15927 1.17445 0.81421 0.75102 0.59755 0.67662 0.97557 0.91857 0.06954 0.16051 0.10920 1.17424 0.81440 0.72826 0.67136 0.92045 0.92966 0.86625 0.21168 0.22523 0.12406 0.51661 0.26862 0.50917 0.30466 0.50951 0.29913 0.51496 0.27093 0.50911 0.23620 0.51175 0.27185 0.51193 0.26682 0.50707 0.24065 0.51049 0.31043 0.51542 0.28338 0.51039 0.28569 0.51337 0.26198 0.51481 0.30251 0.51641 0.26950 0.51665 0.26807 0.51009 0.25455 0.49093 0.17728 0.50739 0.27952 0.50793 0.23995 0.50907 0.27038 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 O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.316988 -0.435024 -0.310882 -0.080476 -0.142446 -0.335794 -0.352068 -0.397797 -0.390743 -0.321537 -0.417948 0.311446 -0.321779 -0.247242 -0.665579 0.214768 0.186175 0.191353 0.214114 0.254689 0.216402 0.221248 0.252284 0.179074 0.201197 0.203926 0.224652 0.182686 0.214089 0.215277 0.235361 0.331796 0.213098 0.252120 0.220548 0.00000 -2.07662252e-01 -1.42851968e-01 -2.40371012e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5278 -0.3631 -0.6110 0.8853 -104.1788 -94.1583 -88.7939 -19.6707 3.8502 1.0429 -8.4685 1.5520 6.9164 -19.6707 3.8502 1.0429 163.0008 27.2431 1.2203 16.4978 29.6094 -45.9192 -10.0445 3.1273 -0.2845 -12.1231 -7151.0178 -736.4756 -343.4774 -668.5541 328.0893 -76.4169 -2.9693 45.3875 -7.8958 -1365.0640 -1039.2058 -178.0493 38.8250 10.0548 19.0706 0 -727.2989599 5.363E-9 1.459E-5 -6.2960985,1.1538933,5.1422053,-14.6247156,2.8625321,0.7753394 C01 [X(C10H20N2O3)] -0.2076623 -0.142852 -0.240371 @ 0.000001197 0.000019465 0.000006614 -0.000024570 0.000003419 -0.000030759 0.000003016 0.000015418 -0.000003088 0.000016216 -0.000014548 0.000015091 0.000026960 -0.000002311 0.000005381 -0.000024086 0.000022982 0.000031164 -0.000015719 -0.000039670 0.000011694 0.000016748 0.000029510 0.000001988 0.000018930 -0.000019401 -0.000030016 0.000022130 0.000007355 -0.000009759 -0.000027481 0.000012918 0.000045536 -0.000035980 -0.000018311 0.000003046 0.000032647 0.000014320 0.000004157 0.000012360 -0.000014623 -0.000001704 0.000000735 -0.000015302 -0.000042743 -0.000003118 -0.000002549 0.000000131 -0.000002649 0.000001238 -0.000011316 -0.000002777 0.000008582 -0.000004190 0.000005944 0.000005939 -0.000008251 -0.000002002 -0.000002460 0.000001312 -0.000004066 -0.000008056 -0.000003301 0.000002288 -0.000000676 -0.000004703 -0.000002991 0.000002854 0.000000443 -0.000005919 0.000006519 -0.000005924 -0.000000343 0.000000350 -0.000005122 -0.000007101 -0.000014619 -0.000012047 0.000010279 -0.000000704 -0.000014424 0.000004819 0.000000012 0.000003478 -0.000001454 -0.000003447 -0.000003320 -0.000003404 -0.000003656 0.000004412 -0.000006865 -0.000001275 0.000002160 0.000001292 -0.000014401 0.000016897 -0.000002881 0.000009588 0.000017298 0.000001285 0.000010423 0.000012757 -0.000003440 0.000005117 0.000007106 196.11859999999996 AuxInfo=1/0/N:15,14,11,10,6,7,8,9,13,12,4,5,2,3,1/E:(5,6)(7,8)/CRV:10.3,14.1/rA:35OOO1NNCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s1s3s5;s2s11;s1;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000232657 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:15,14,11,10,6,7,8,9,13,12,4,5,2,3,1/E:(5,6)(7,8)/CRV:10.3,14.1/rA:35OOO1NNCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s1s3s5;s2s11;s1;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7448.inp" -scrdir="/scratch/" chk=000232657-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232657 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000188 0.000041 0.013319 0.004953 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.426961e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1038.5031922055 190 440 190 59 59 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 0 196.11859999999996 AuxInfo=1/0/N:15,14,11,10,6,7,8,9,13,12,4,5,2,3,1/E:(5,6)(7,8)/CRV:10.3,14.1/rA:35OOO1NNCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s1s3s5;s2s11;s1;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.418481 0.000000 2.356436 9.974708 0.000000 4.913977 5.030006 4.991066 0.000000 2.303701 7.759076 2.347534 2.872121 0.000000 3.969868 5.470498 4.699823 1.485766 2.474881 0.000000 4.656348 6.278301 4.065229 1.487471 2.469245 2.438981 0.000000 2.741988 6.813346 3.708461 2.491032 1.475070 1.541850 2.903710 0.000000 3.691478 7.483352 2.855867 2.488459 1.475086 2.905853 1.539255 2.486505 0.000000 6.227845 3.866643 6.296968 1.484581 4.290117 2.479445 2.458115 3.834809 3.816942 0.000000 7.049443 2.504343 7.476812 2.529385 5.275574 3.088357 3.839304 4.442057 4.997887 1.543350 0.000000 1.412189 9.057785 1.263252 4.196768 1.378446 3.652029 3.601816 2.532978 2.470523 5.556522 6.585455 0.000000 8.501643 1.471543 8.818576 3.879496 6.705485 4.540923 4.983065 5.952963 6.297480 2.553480 1.540449 7.997142 0.000000 1.489691 10.851521 2.753189 6.341723 3.660727 5.408705 5.940458 4.231111 4.915260 7.623984 8.494943 2.447917 9.921618 0.000000 2.492714 11.155161 3.315903 6.779254 4.373478 5.834368 6.293665 4.976476 5.529980 7.888637 8.851412 3.210455 10.168612 1.531477 0.000000 4.646840 4.840838 5.680158 2.123111 3.414351 1.103749 3.395663 2.161054 3.894836 2.698294 2.704174 4.554514 4.165692 6.078646 6.549273 0.000000 3.923206 5.814361 4.676924 2.160800 2.795725 1.120872 2.736402 2.184368 3.339404 2.791623 3.557842 3.697974 4.826564 5.226154 5.358325 1.799181 0.000000 4.635614 6.626057 3.991550 2.166844 2.779679 2.737240 1.120146 3.328013 2.178052 2.783072 4.265663 3.632998 5.276178 5.787254 5.866194 3.749772 2.556292 0.000000 5.654201 6.298637 4.771092 2.118007 3.417616 3.392099 1.105821 3.898744 2.168614 2.647845 4.025990 4.496912 4.947214 6.896614 7.257997 4.222251 3.741981 1.800180 0.000000 2.248509 7.374905 3.896091 3.445373 2.107817 2.187800 3.874838 1.099209 3.415076 4.655805 5.133110 2.634021 6.624332 3.656785 4.395420 2.537861 2.477890 4.099214 4.920508 0.000000 3.396592 6.770280 4.278925 2.772402 2.116527 2.169650 3.345893 1.109253 2.798230 4.119367 4.494797 3.178469 6.031240 4.847189 5.807543 2.444346 3.092972 4.040204 4.155365 1.796676 0.000000 4.251217 7.487155 3.512817 2.769700 2.117989 3.344976 2.172174 2.800104 1.108787 4.100900 5.079552 3.126909 6.393226 5.494826 6.320646 4.146248 4.047392 3.091471 2.459900 3.795124 2.656505 0.000000 3.908335 8.411114 2.374535 3.449542 2.099405 3.879933 2.192946 3.410425 1.101708 4.640781 5.943433 2.517088 7.153203 4.878591 5.385172 4.920138 4.114740 2.477387 2.556869 4.197026 3.789483 1.799013 0.000000 6.304099 4.166829 6.399136 2.166146 4.579170 2.750390 2.812385 4.204243 4.245080 1.121982 2.186740 5.697918 2.837170 7.609698 7.655882 3.039442 2.591881 2.673608 3.119308 4.870011 4.729774 4.767786 4.938575 0.000000 6.908120 4.120636 6.633460 2.097329 4.799247 3.405628 2.576911 4.587969 3.994233 1.108708 2.169667 6.057384 2.715070 8.279509 8.556061 3.725350 3.743009 2.981172 2.279679 5.513439 4.778960 4.169900 4.679868 1.789001 0.000000 7.138415 2.801226 7.555439 2.686090 5.292647 3.334874 4.020449 4.416979 4.957117 2.164711 1.108942 6.652900 2.185124 8.620248 9.157345 2.892845 4.082526 4.693447 4.124211 5.179504 4.195246 4.796309 5.957417 3.092106 2.551125 0.000000 6.775507 2.683977 7.535762 2.887649 5.296355 2.881187 4.293118 4.250919 5.324691 2.201510 1.105956 6.529792 2.153737 8.193371 8.513783 2.195992 3.237400 4.601721 4.717384 4.729175 4.379623 5.491742 6.311101 2.514130 3.098448 1.785780 0.000000 8.975458 2.136570 9.027060 4.131837 7.002929 5.086827 5.026118 6.422145 6.366503 2.808007 2.190092 8.316189 1.112411 10.399679 10.678395 4.872674 5.437123 5.390366 4.743968 7.215353 6.439422 6.379187 7.143812 3.223605 2.507564 2.533791 3.085160 0.000000 8.653174 2.043238 8.969944 4.237743 6.970595 4.773200 5.211907 6.279841 6.621956 2.812459 2.190582 8.179887 1.103730 10.010096 10.090620 4.474382 4.801305 5.270846 5.235862 6.870066 6.537285 6.887532 7.403595 2.641678 3.041924 3.106148 2.517356 1.795228 0.000000 2.049679 11.188386 3.750205 6.916535 4.330332 5.847717 6.703661 4.606518 5.681253 8.201840 8.916152 3.281240 10.373728 1.102435 2.196982 6.354691 5.729199 6.627594 7.691923 3.849114 5.096830 6.148528 5.773511 8.226636 8.932136 8.990851 8.515391 10.921074 10.497008 0.000000 2.118178 11.449852 2.419908 6.725338 3.892221 5.982505 6.144759 4.721717 4.940195 8.071607 9.026785 2.562200 10.461424 1.104082 2.186458 6.732221 5.898742 6.057528 6.994431 4.340046 5.216281 5.429512 4.716894 8.130773 8.612888 9.080383 8.837060 10.843923 10.601518 1.809484 0.000000 9.495740 0.990749 10.058800 5.116072 7.791822 5.602751 6.406063 6.809172 7.488894 4.130359 2.686922 9.126478 2.020524 10.959196 11.393544 4.927038 6.119384 6.906619 6.387689 7.409297 6.604952 7.348289 8.455214 4.655851 4.327721 2.569619 2.951075 2.424928 2.876079 11.256798 11.512536 0.000000 3.445396 12.243194 4.114340 7.881054 5.417178 6.933671 7.359479 6.037825 6.543779 8.991184 9.953411 4.184300 11.265965 2.172001 1.106277 7.625194 6.450717 6.915614 8.297737 5.416098 6.821227 7.303573 6.317602 8.739523 9.648381 10.256584 9.597675 11.780358 11.169516 2.538363 2.549868 12.485412 0.000000 2.799248 10.988460 2.837426 6.476853 4.164231 5.723104 5.792088 5.004192 5.097912 7.533327 8.642312 3.016579 9.896563 2.177766 1.102851 6.567517 5.188399 5.256149 6.680656 4.637293 5.897578 5.983431 4.793562 7.250853 8.099662 8.996666 8.415573 10.324074 9.778465 3.107174 2.505906 11.263997 1.789779 0.000000 2.729658 10.663714 4.009405 6.625428 4.540230 5.533020 6.331501 4.859721 5.780199 7.617162 8.474865 3.618976 9.748615 2.185119 1.104113 6.134567 4.936183 5.846118 7.358457 4.149557 5.765433 6.611457 5.799345 7.296618 8.383309 8.860414 8.026040 10.350046 9.605562 2.552973 3.105541 10.954441 1.790632 1.797720 0.000000 C10H20N2O3 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 0 196.11859999999996 AuxInfo=1/0/N:15,14,11,10,6,7,8,9,13,12,4,5,2,3,1/E:(5,6)(7,8)/CRV:10.3,14.1/rA:35OOO1NNCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s1s3s5;s2s11;s1;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5532809 0.1921292 0.1812455 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= 8515 NPrTT= 42570 LenC2= 7431 LenP2D= 24131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.49D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 183 183 183 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -726.972132778312 -726.914252254668 0.057880523644 -727.175501686533 -0.261249431865 -727.102244325827 0.073257360706 -727.260502981665 -0.158258655838 -727.298465865576 -0.037962883912 -727.298786384042 -0.000320518465 -727.298894858825 -0.000108474783 -727.298899967926 -0.000005109101 -727.298952886979 -0.000052919054 -727.298952799147 0.000000087833 -727.298953298370 -0.000000499223 -727.298953363673 -0.000000065303 -727.298953370746 -0.000000007073 -727.298953370909 -0.000000000163 -727.298953370955 -0.000000000046 -727.298953370947 0.000000000008 -727.298953371 17 7.238076940062e+02 -3.775419532446e+03 1.285809692863e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 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= 18145 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123677. 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= 18145 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= 7.73D-15 1.00D-09 XBig12= 1.57D+02 6.81D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.73D-15 1.00D-09 XBig12= 4.28D+01 2.52D+00. 105 vectors produced by pass 2 Test12= 7.73D-15 1.00D-09 XBig12= 8.41D-02 2.63D-02. 105 vectors produced by pass 3 Test12= 7.73D-15 1.00D-09 XBig12= 2.06D-05 3.44D-04. 51 vectors produced by pass 4 Test12= 7.73D-15 1.00D-09 XBig12= 1.33D-09 5.19D-06. 3 vectors produced by pass 5 Test12= 7.73D-15 1.00D-09 XBig12= 5.92D-14 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 474 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.930 -2.513 121.155 4.644 3.535 105.825 233.946 7.192 209.927 15.052 11.809 176.003 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1846.200S 2017-12-20T00:46:21.000+01:00 -18.78908 -18.75883 -18.73246 -14.02989 -13.99849 -10.03218 -9.94815 -9.94604 -9.93300 -9.93119 -9.92918 -9.92708 -9.92668 -9.90031 -9.88644 -0.99387 -0.92447 -0.91213 -0.87365 -0.83589 -0.71451 -0.70430 -0.69122 -0.65594 -0.60347 -0.59576 -0.57312 -0.54412 -0.53060 -0.48861 -0.47378 -0.45619 -0.43082 -0.42911 -0.42138 -0.42003 -0.41133 -0.40702 -0.38892 -0.38479 -0.37564 -0.36691 -0.35956 -0.34783 -0.34341 -0.33213 -0.32657 -0.32136 -0.31787 -0.31447 -0.30921 -0.29882 -0.28373 -0.27334 -0.23856 -0.21921 -0.21666 -0.20290 -0.17453 0.00300 0.03727 0.05209 0.07235 0.07794 0.08373 0.09262 0.10068 0.10603 0.10943 0.11619 0.11797 0.12929 0.13472 0.13938 0.14317 0.15130 0.15305 0.16069 0.16756 0.17100 0.17323 0.18174 0.18271 0.19024 0.19194 0.19460 0.19828 0.20142 0.20576 0.21215 0.22171 0.22463 0.24138 0.24887 0.25869 0.26072 0.27020 0.27871 0.28292 0.29101 0.30648 0.30820 0.31405 0.32157 0.32924 0.34636 0.34767 0.35323 0.36692 0.37007 0.37718 0.39267 0.40129 0.41002 0.44204 0.44535 0.44929 0.46272 0.47396 0.48350 0.49502 0.50932 0.52993 0.54752 0.59085 0.63057 0.65880 0.68610 0.69339 0.70304 0.76004 0.76948 0.80268 0.81463 0.81942 0.82237 0.84327 0.84815 0.85792 0.86656 0.88265 0.89389 0.91539 0.93182 0.94076 0.96629 0.97789 0.98415 0.98810 1.01241 1.02086 1.02907 1.05073 1.08184 1.08590 1.09225 1.09726 1.10983 1.12562 1.14154 1.15594 1.17013 1.18552 1.20469 1.21958 1.25284 1.27820 1.33141 1.36256 1.47327 1.49663 1.54560 1.64796 1.69093 1.73940 22.36903 22.46756 22.49849 22.52401 22.56386 22.58916 22.61662 22.62087 22.65178 22.66580 31.50196 31.53792 41.48270 41.52803 41.56372 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 O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.317005 -0.435023 -0.310906 -0.080461 -0.142277 -0.335754 -0.352168 -0.398050 -0.390825 -0.321434 -0.417975 0.311484 -0.321782 -0.247204 -0.665587 0.214764 0.186191 0.191379 0.214140 0.254723 0.216446 0.221271 0.252286 0.179056 0.201177 0.203927 0.224651 0.182688 0.214090 0.215266 0.235356 0.331795 0.213099 0.252118 0.220547 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 O O O N N C C C C C C C C C C -0.317005 -0.103229 -0.310906 -0.080461 -0.142277 0.065202 0.053351 0.073119 0.082732 0.058799 0.010602 0.311484 0.074996 0.203418 0.020176 0.00000 -2.06439887e-01 -1.53636740e-01 -2.34721460e-01 1.75929996e+02 -2.51327623e+00 1.21155102e+02 4.64417987e+00 3.53484118e+00 1.05825180e+02 -6.0369 -0.0007 0.0006 0.0009 8.3885 16.4918 26.0717 44.7825 57.4789 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5874 44.6832 57.4475 62.5876 67.6863 96.6306 111.6789 122.4844 152.4787 193.0778 218.1264 226.8196 265.0463 281.5743 309.8520 324.4265 327.3492 367.0245 396.2284 429.4138 459.6577 487.1955 512.1787 568.5464 627.8592 691.9811 736.3748 760.4505 774.2855 808.6979 840.5236 840.7815 870.5911 942.5729 955.2829 972.5553 1003.7406 1026.8526 1047.9522 1051.7074 1058.6877 1068.8846 1082.8999 1095.8936 1100.5136 1133.8643 1149.0330 1152.8495 1170.3378 1200.6178 1209.2411 1226.5393 1266.9238 1275.8424 1279.6905 1283.5841 1286.7701 1298.1766 1330.2213 1337.2177 1348.9025 1353.0530 1368.4147 1369.7685 1384.3929 1387.6221 1396.7566 1411.1836 1454.8798 1456.1931 1460.4083 1462.6079 1463.1707 1467.8633 1469.1254 1475.8719 1485.0668 1488.5282 1641.1753 2837.5064 2849.5683 2864.6716 2947.5352 2976.4075 2979.5201 2983.9690 2989.9020 2997.9347 3026.9872 3034.6860 3046.1677 3055.3352 3074.2967 3084.0409 3089.7356 3094.9665 3115.5809 3118.9915 3559.1582 4.5041 2.1159 2.8174 2.6928 4.4660 4.3281 6.0615 2.9619 2.7755 2.4425 1.3478 4.1285 1.9023 2.6064 2.1510 2.5193 1.3456 4.4404 2.0545 3.5856 2.9894 3.1046 4.2176 3.9024 2.2646 11.1245 3.2589 3.4029 1.1009 1.3209 1.8369 2.4187 1.2300 2.3368 4.3785 2.6694 2.5890 2.9466 2.7534 2.2063 2.4488 2.5950 1.9129 2.1250 1.9995 2.4856 2.5932 1.6626 1.6670 1.1134 2.1782 1.6648 1.7552 1.2991 1.2725 1.1186 1.2124 1.3684 1.2731 1.2608 1.3092 1.2586 1.3898 1.3566 1.2658 1.2374 1.4497 2.4777 1.0810 1.1096 1.0789 1.0493 1.0969 1.0761 1.1010 1.0937 1.0534 1.0935 9.0964 1.0705 1.0713 1.0694 1.0691 1.0690 1.0680 1.0606 1.0361 1.0871 1.0590 1.0894 1.0959 1.0888 1.0996 1.0980 1.1030 1.0951 1.1055 1.0928 1.0662 0.0017 0.0025 0.0055 0.0062 0.0121 0.0238 0.0445 0.0262 0.0380 0.0536 0.0378 0.1251 0.0787 0.1218 0.1217 0.1562 0.0850 0.3524 0.1900 0.3896 0.3721 0.4342 0.6519 0.7432 0.5260 3.1385 1.0412 1.1594 0.3889 0.5090 0.7646 1.0074 0.5492 1.2232 2.3542 1.4876 1.5368 1.8306 1.7816 1.4378 1.6171 1.7468 1.3217 1.5036 1.4268 1.8828 2.0172 1.3019 1.3453 0.9456 1.8766 1.4756 1.6599 1.2459 1.2278 1.0859 1.1828 1.3587 1.3272 1.3283 1.4035 1.3576 1.5333 1.4996 1.4293 1.4037 1.6664 2.9072 1.3481 1.3863 1.3558 1.3225 1.3836 1.3661 1.4001 1.4036 1.3688 1.4275 14.4355 5.0783 5.1251 5.1706 5.4727 5.5795 5.5862 5.5638 5.4569 5.7568 5.7171 5.9110 5.9912 5.9883 6.1233 6.1531 6.2040 6.1805 6.3227 6.2638 7.9573 0.4990 3.2611 3.2439 1.7795 3.5325 2.3355 1.0676 2.7611 1.4376 2.7158 3.8165 2.1384 1.3566 7.9116 15.7559 64.5325 96.2148 30.7006 0.4274 3.1135 4.2735 5.7946 6.6264 4.5745 1.5672 17.2684 12.9838 8.0687 8.7501 2.9322 0.9022 9.3784 3.3533 18.8432 106.2652 37.2199 36.9861 30.9121 20.3669 37.7807 75.7674 61.0405 28.3973 40.8540 55.5111 35.6302 31.9506 41.9788 21.3951 9.5905 74.3984 222.3731 32.4733 3.8787 11.6027 5.4447 7.7223 29.6285 22.1420 3.2872 8.9731 8.5471 2.8816 2.0158 36.3895 28.9953 6.6265 120.7309 4.9320 55.1246 18.9702 17.9998 4.2829 1.0729 8.2642 0.5981 17.3848 9.5117 424.7980 52.9629 51.0137 153.2515 63.7728 22.3904 73.6610 26.4274 20.6820 23.7114 41.7901 44.0002 26.9833 41.7824 56.9363 38.4142 5.4978 5.5935 34.0637 4.7705 7.4220 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.01 -0.01 0.08 -0.13 0.17 -0.01 -0.02 0.11 0.02 0.06 -0.08 0.02 0.07 -0.10 0.01 0.06 -0.16 0.03 0.04 -0.06 0.01 0.11 -0.16 0.02 0.07 -0.05 0.04 0.02 -0.03 0.04 -0.01 0.02 -0.01 0.02 0.01 0.07 -0.07 0.10 -0.06 -0.05 0.11 -0.21 -0.14 0.11 0.01 0.09 -0.20 0.02 0.00 -0.18 0.03 0.00 -0.07 0.03 0.04 -0.02 0.00 0.10 -0.22 0.00 0.17 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