Gaussian 09 GINC-KIMIK2019 CBGUSER 000257233 EM64L-G09RevD.01 16-Feb-2018 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 226.12139999999988 0 1 AuxInfo=1/0/N:12,13,17,15,16,8,9,7,10,14,11,6,3,5,4,1,2/E:(1,2)(4,5)(6,7)(16,17)/CRV:9.3,10.3,13.1,14.1/rA:38OOO1OO1NCCCC3CCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s6s7;s1s2s6;s8;s9;s4s5s11;s1;s2;s4;s7;s8;s8;s9;s9;s6;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21832.inp" -scrdir="/scratch/" chk=000257233.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 000257233 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 16 16 16 16 16 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 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 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 11 15 11 16 10 14 17 14 10 11 23 8 9 10 18 12 19 20 13 21 22 14 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4346 1.4479 1.4041 1.4483 1.2119 1.3686 1.4572 1.2038 1.4181 1.4601 1.0268 1.5423 1.5417 1.5323 1.1202 1.5243 1.1094 1.1107 1.5245 1.1077 1.1101 1.5695 1.0971 1.0965 1.0957 1.0949 1.0972 1.1014 1.0944 1.0977 1.0952 1.0918 1.0974 1.0973 1.0949 1.0942 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 11 11 14 10 10 11 8 8 8 9 9 10 7 7 7 12 12 19 7 7 7 13 13 21 3 3 6 1 1 1 2 2 6 8 8 8 24 24 25 9 9 9 27 27 28 4 4 5 1 1 1 30 30 31 2 2 2 33 33 34 4 4 4 36 36 37 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 16 17 11 23 23 9 10 18 10 18 18 12 19 20 19 20 20 13 21 22 21 22 22 6 7 7 2 6 14 6 14 14 24 25 26 25 26 26 27 28 29 28 29 29 5 11 11 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 115.8314 118.1689 116.4691 125.7197 120.1151 113.616 112.2896 108.8294 108.0407 110.7101 108.4248 108.4387 112.288 109.5675 109.5537 110.3486 109.9256 104.8945 113.4507 109.7527 108.5045 109.5657 109.6417 105.6246 121.2437 125.1236 113.5222 110.7891 101.1901 108.1328 117.1708 102.5549 116.911 110.8061 111.8424 111.9777 107.1659 107.2088 107.5876 111.307 111.7229 111.6237 107.6041 107.4206 106.9165 123.054 110.2144 126.6186 109.9577 109.8616 102.0636 110.7236 112.0373 111.8709 111.1756 108.3645 101.7122 112.302 111.7928 110.9612 107.3364 103.0592 110.9827 112.1672 111.0334 111.9024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 11 16 16 16 11 11 11 17 17 14 14 14 11 11 23 23 10 10 10 23 23 23 9 9 9 10 10 10 18 18 18 8 8 8 10 10 10 18 18 18 8 8 9 9 18 18 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 1 1 2 2 6 6 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 11 11 11 16 16 16 14 14 17 17 17 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 2 6 14 30 31 32 1 6 14 33 34 35 5 11 36 37 38 3 7 3 7 1 2 14 1 2 14 12 19 20 12 19 20 12 19 20 13 21 22 13 21 22 13 21 22 3 6 3 6 3 6 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 4 5 4 5 4 5 39.497 164.4578 -72.1565 -60.1637 61.9403 -179.229 82.7822 -32.571 -162.0294 -44.6984 79.1782 -163.8361 5.5258 -178.1092 87.7367 -153.6974 -33.7578 8.5642 -175.0696 179.5028 -4.131 -175.2752 -54.7293 67.5833 13.2756 133.8215 -103.8659 -75.3123 47.6805 162.2462 161.7593 -75.2478 39.3178 44.2096 167.2025 -78.2319 -73.649 163.4199 48.4618 48.214 -74.7171 170.3248 167.0535 44.1224 -70.8356 7.793 -168.4083 -116.0789 67.7197 125.0899 -51.1114 179.0861 59.5838 -61.2673 56.5339 -62.9684 176.1805 -58.6831 -178.1854 60.9635 175.3062 54.9859 -64.6749 -61.6597 178.02 58.3591 53.8298 -66.4906 173.8486 -109.2198 66.9841 133.6794 -50.1168 4.0603 -179.7358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 228 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9582 LenP2D= 30792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.18D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00211 0.00239 0.00283 0.00370 0.00419 0.00475 0.00689 0.00758 0.01018 0.01170 0.01491 0.01590 0.02181 0.02817 0.03441 0.03668 0.03947 0.04273 0.04731 0.04775 0.04984 0.05161 0.05426 0.05605 0.05642 0.05737 0.05916 0.06755 0.08532 0.08715 0.09442 0.09898 0.09993 0.10208 0.10381 0.10546 0.10695 0.11791 0.12196 0.12596 0.14757 0.15130 0.15347 0.15688 0.15813 0.15885 0.15972 0.15988 0.15996 0.16041 0.16081 0.16125 0.16214 0.16369 0.16500 0.16705 0.17142 0.17972 0.18496 0.19638 0.21125 0.21556 0.22393 0.23807 0.24765 0.24823 0.25681 0.26195 0.27178 0.28579 0.28933 0.29236 0.30173 0.31048 0.31534 0.31955 0.32411 0.32630 0.32783 0.33217 0.33275 0.33707 0.33916 0.33972 0.33993 0.34115 0.34128 0.34148 0.34169 0.34231 0.34252 0.34321 0.34460 0.34558 0.35115 0.35180 0.37011 0.37594 0.38802 0.39575 0.40984 0.41804 0.43434 0.48056 0.51495 0.83216 1.00973 RFO step: Lambda=-6.86465863D-08. 1 2 3 0.00129842 0.00000125 0.00000000 0.00000068 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.78855 2.79027 2.71671 2.78645 2.39311 2.62553 2.80269 2.35213 2.63277 2.74752 1.93209 2.93177 2.96088 2.90466 2.10122 2.91537 2.08769 2.09428 2.91786 2.09429 2.09248 2.94766 2.08872 2.08828 2.09199 2.08959 2.08796 2.08551 2.08611 2.08977 2.07975 2.09031 2.08708 2.07896 2.08362 2.07618 2.08466 1.99290 2.00162 2.00755 2.15929 2.10798 2.00011 1.99178 1.92035 1.88822 1.90354 1.86477 1.89210 1.98591 1.89890 1.89032 1.93064 1.90683 1.84557 2.00430 1.89217 1.88455 1.90536 1.91414 1.85763 2.12346 2.15897 2.00039 1.94893 1.77024 1.92423 2.00590 1.82740 1.99021 1.92886 1.95157 1.94607 1.87477 1.87845 1.88091 1.92434 1.94808 1.93826 1.87865 1.89439 1.87798 2.16750 1.91885 2.19230 1.93126 1.93568 1.83410 1.90879 1.93424 1.91901 1.94304 1.92993 1.82598 1.92019 1.92497 1.91787 1.91448 1.82808 1.92576 1.94142 1.90970 1.94316 0.98535 3.13016 -1.03841 -0.77599 1.34556 -2.86472 1.22667 -0.77728 -2.97447 -0.86140 1.27879 -2.94042 0.09644 3.14062 1.05420 3.13934 -1.05090 0.10623 -3.00741 3.04732 -0.06633 2.93094 -1.24707 0.86318 -0.02133 2.08385 -2.08909 -0.99331 1.16768 -3.11728 -3.13946 -0.97847 1.01976 1.07960 -3.04259 -1.04437 -0.97729 -3.11312 1.16416 1.17797 -0.95786 -2.96376 -3.06347 1.08389 -0.92202 0.69060 -2.47959 -1.50653 1.60647 2.75233 -0.41785 -3.06373 1.13195 -0.97518 1.07576 -1.01175 -3.11888 -0.94895 -3.03646 1.13960 -3.08051 1.11557 -0.98004 -0.95182 -3.03892 1.14865 1.07722 -1.00988 -3.10549 -1.42540 1.61706 2.75919 -0.48153 0.55224 -2.68848 -0.00003 0.00004 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00004 -0.00003 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00001 -0.00005 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00002 -0.00004 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00005 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00007 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00004 -0.00003 0.00050 0.00050 0.00049 0.00024 0.00027 0.00021 0.00021 0.00021 0.00021 -0.00002 -0.00001 -0.00007 -0.00008 -0.00006 0.00020 0.00015 0.00005 0.00000 0.00003 0.00002 0.00007 0.00017 0.00016 0.00021 0.00035 0.00036 0.00038 0.00038 0.00039 0.00041 0.00033 0.00033 0.00035 0.00035 0.00037 0.00038 0.00035 0.00037 0.00037 0.00036 0.00038 0.00038 0.00107 0.00112 0.00104 0.00109 0.00109 0.00114 0.00030 0.00031 0.00030 0.00029 0.00030 0.00030 0.00028 0.00029 0.00029 0.00039 0.00041 0.00042 0.00032 0.00034 0.00035 0.00035 0.00037 0.00039 -0.00030 -0.00029 -0.00030 -0.00029 -0.00034 -0.00033 -0.00021 0.00007 0.00018 -0.00003 -0.00002 0.00007 -0.00003 -0.00006 0.00006 -0.00006 0.00000 0.00006 0.00025 -0.00012 -0.00007 0.00003 -0.00008 0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00005 -0.00001 -0.00001 -0.00004 0.00004 -0.00007 -0.00003 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00009 -0.00011 -0.00003 -0.00002 -0.00004 0.00013 0.00002 0.00022 0.00004 -0.00040 0.00012 -0.00001 -0.00007 -0.00015 0.00008 0.00021 -0.00002 -0.00006 -0.00010 -0.00004 0.00008 0.00003 -0.00007 0.00012 0.00000 0.00012 -0.00013 -0.00007 0.00009 0.00019 -0.00004 0.00000 -0.00016 0.00012 -0.00006 -0.00007 0.00007 0.00000 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0.00003 -0.00007 0.00002 -0.00002 -0.00001 -0.00002 0.00001 -0.00004 -0.00002 -0.00001 -0.00004 0.00004 -0.00007 -0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00009 -0.00012 -0.00001 -0.00004 -0.00005 0.00013 0.00008 0.00022 0.00003 -0.00045 0.00008 0.00005 -0.00005 -0.00015 0.00007 0.00020 -0.00004 -0.00003 -0.00010 -0.00011 0.00010 0.00005 -0.00006 0.00013 0.00001 0.00009 -0.00010 -0.00006 0.00006 0.00016 -0.00003 0.00001 -0.00013 0.00011 -0.00008 -0.00006 0.00007 0.00000 -0.00004 0.00011 -0.00002 -0.00002 0.00004 0.00003 -0.00013 0.00003 -0.00018 0.00017 0.00003 0.00007 -0.00007 0.00010 -0.00008 -0.00005 0.00003 0.00009 0.00002 -0.00008 -0.00006 0.00000 0.00004 0.00004 0.00006 -0.00003 -0.00008 -0.00003 0.00007 0.00004 -0.00001 -0.00019 0.00000 -0.00007 -0.00009 -0.00011 0.00007 -0.00146 -0.00147 -0.00142 0.00005 0.00024 -0.00137 -0.00136 -0.00134 0.00023 0.00044 0.00053 0.00074 -0.00173 -0.00178 -0.00190 -0.00200 -0.00205 -0.00217 -0.00092 -0.00081 -0.00089 -0.00055 -0.00044 -0.00052 -0.00075 -0.00064 -0.00071 0.00071 0.00079 0.00064 0.00070 0.00078 0.00063 0.00056 0.00065 0.00049 0.00181 0.00159 0.00187 0.00166 0.00200 0.00178 0.00133 0.00122 0.00137 0.00141 0.00130 0.00145 0.00136 0.00124 0.00139 0.00033 0.00023 0.00043 0.00016 0.00006 0.00026 0.00032 0.00022 0.00042 0.00209 0.00228 0.00207 0.00226 0.00219 0.00238 2.78835 2.79036 2.71688 2.78642 2.39309 2.62558 2.80268 2.35208 2.63283 2.74743 1.93208 2.93184 2.96115 2.90450 2.10115 2.91539 2.08761 2.09430 2.91784 2.09428 2.09246 2.94767 2.08867 2.08826 2.09198 2.08955 2.08800 2.08544 2.08608 2.08974 2.07974 2.09033 2.08707 2.07895 2.08363 2.07617 2.08465 1.99281 2.00149 2.00754 2.15925 2.10793 2.00024 1.99186 1.92056 1.88826 1.90309 1.86485 1.89214 1.98586 1.89875 1.89039 1.93084 1.90679 1.84554 2.00421 1.89206 1.88465 1.90541 1.91408 1.85777 2.12347 2.15906 2.00029 1.94887 1.77030 1.92439 2.00586 1.82741 1.99008 1.92897 1.95148 1.94601 1.87484 1.87845 1.88086 1.92445 1.94806 1.93824 1.87869 1.89443 1.87784 2.16753 1.91866 2.19247 1.93128 1.93575 1.83404 1.90889 1.93416 1.91896 1.94307 1.93002 1.82600 1.92012 1.92492 1.91787 1.91453 1.82812 1.92583 1.94140 1.90963 1.94313 0.98542 3.13020 -1.03842 -0.77618 1.34555 -2.86478 1.22657 -0.77739 -2.97440 -0.86285 1.27732 -2.94184 0.09649 3.14086 1.05284 3.13798 -1.05224 0.10646 -3.00698 3.04785 -0.06559 2.92921 -1.24885 0.86129 -0.02333 2.08180 -2.09125 -0.99423 1.16688 -3.11816 -3.14001 -0.97891 1.01924 1.07885 -3.04323 -1.04508 -0.97658 -3.11233 1.16480 1.17867 -0.95707 -2.96313 -3.06291 1.08453 -0.92153 0.69240 -2.47800 -1.50466 1.60812 2.75433 -0.41607 -3.06240 1.13316 -0.97381 1.07718 -1.01045 -3.11743 -0.94759 -3.03522 1.14099 -3.08018 1.11581 -0.97961 -0.95166 -3.03886 1.14891 1.07754 -1.00966 -3.10508 -1.42332 1.61934 2.76126 -0.47927 0.55442 -2.68610 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000012 0.004948 0.001298 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.973405e-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 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 11 15 11 16 10 14 17 14 10 11 23 8 9 10 18 12 19 20 13 21 22 14 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4756 1.4765 1.4376 1.4745 1.2664 1.3894 1.4831 1.2447 1.3932 1.4539 1.0224 1.5514 1.5668 1.5371 1.1119 1.5427 1.1048 1.1082 1.5441 1.1082 1.1073 1.5598 1.1053 1.1051 1.107 1.1058 1.1049 1.1036 1.1039 1.1059 1.1006 1.1061 1.1044 1.1001 1.1026 1.0987 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 11 11 14 10 10 11 8 8 8 9 9 10 7 7 7 12 12 19 7 7 7 13 13 21 3 3 6 1 1 1 2 2 6 8 8 8 24 24 25 9 9 9 27 27 28 4 4 5 1 1 1 30 30 31 2 2 2 33 33 34 4 4 4 36 36 37 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 16 17 11 23 23 9 10 18 10 18 18 12 19 20 19 20 20 13 21 22 21 22 22 6 7 7 2 6 14 6 14 14 24 25 26 25 26 26 27 28 29 28 29 29 5 11 11 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 114.185 114.6841 115.0243 123.7182 120.7782 114.5981 114.1207 110.0278 108.1873 109.0646 106.8436 108.4091 113.7844 108.799 108.3076 110.6177 109.2535 105.7435 114.8381 108.4132 107.9769 109.1688 109.6723 106.4346 121.6654 123.6998 114.6139 111.6655 101.4274 110.2503 114.9294 104.7021 114.0305 110.5155 111.8165 111.5013 107.4162 107.6275 107.768 110.2564 111.6168 111.0541 107.6389 108.5408 107.6001 124.1884 109.9418 125.6096 110.6528 110.9064 105.0863 109.3657 110.8241 109.9515 111.3281 110.5767 104.621 110.0188 110.2928 109.8859 109.6918 104.7414 110.3381 111.2354 109.418 111.3351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 11 11 11 16 16 16 11 11 11 17 17 14 14 14 11 11 23 23 10 10 10 23 23 23 9 9 9 10 10 10 18 18 18 8 8 8 10 10 10 18 18 18 8 8 9 9 18 18 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 1 1 2 2 6 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 11 11 11 16 16 16 14 14 17 17 17 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 2 6 14 30 31 32 1 6 14 33 34 35 5 11 36 37 38 3 7 3 7 1 2 14 1 2 14 12 19 20 12 19 20 12 19 20 13 21 22 13 21 22 13 21 22 3 6 3 6 3 6 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 4 5 4 5 4 56.4563 179.3452 -59.4967 -44.461 77.0946 -164.1362 70.2828 -44.5351 -170.4245 -49.3543 73.2695 -168.4739 5.5258 179.9441 60.4014 179.8709 -60.212 6.0867 -172.3121 174.5984 -3.8004 167.9305 -71.4519 49.4568 -1.2221 119.3956 -119.6958 -56.9125 66.9033 -178.6069 -179.8779 -56.062 58.4278 61.8564 -174.3277 -59.8379 -55.9947 -178.3685 66.7014 67.4927 -54.8811 -169.8112 -175.524 62.1022 -52.828 39.5683 -142.0699 -86.318 92.0438 157.6971 -23.941 -175.5387 64.8558 -55.8738 61.6365 -57.969 -178.6986 -54.3707 -173.9762 65.2942 -176.5003 63.9177 -56.1521 -54.5352 -174.1173 65.8129 61.7202 -57.8619 -177.9317 -81.6695 92.651 158.09 -27.5895 31.6408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12139999999988 AuxInfo=1/0/N:12,13,17,15,16,8,9,7,10,14,11,6,3,5,4,1,2/E:(1,2)(4,5)(6,7)(16,17)/CRV:9.3,10.3,13.1,14.1/rA:38OOO1OO1NCCCC3CCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s6s7;s1s2s6;s8;s9;s4s5s11;s1;s2;s4;s7;s8;s8;s9;s9;s6;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336543 0.000000 4.222712 3.031372 0.000000 3.294723 3.386738 3.227701 0.000000 3.039250 2.799295 4.383349 2.262566 0.000000 2.236716 2.444519 2.294055 2.704829 3.719882 0.000000 4.639571 4.568654 2.439957 4.153390 5.842698 2.468468 0.000000 6.003322 5.477358 2.772070 5.165747 6.861486 3.778824 1.542270 0.000000 4.957916 5.398596 3.466686 3.998495 6.011689 3.055506 1.541657 2.561041 0.000000 3.622466 3.131317 1.211926 3.077210 4.471085 1.418119 1.532259 2.500367 2.528888 0.000000 1.434595 1.404099 2.907700 2.412598 2.483220 1.460084 3.873498 5.055090 4.380338 2.561365 0.000000 7.101956 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36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13231 0.85939 0.93886 0.90168 1.02371 1.32873 1.09039 0.22043 0.47892 0.32447 1.13230 0.85937 0.94033 0.89939 1.24431 0.99003 1.21804 0.41772 0.15634 0.37492 1.13241 0.85923 0.96907 0.84308 1.32336 1.01821 1.07993 0.41193 0.36435 0.19260 1.13234 0.85931 0.94917 0.88155 1.19490 1.01924 1.22797 0.37331 0.18583 0.44268 1.13245 0.85920 0.97491 0.83204 1.10249 1.26795 1.04224 0.23812 0.40236 0.34474 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0.26244 0.51632 0.28973 0.51347 0.27959 0.48674 0.18767 0.51423 0.25943 0.51626 0.27151 0.51528 0.27193 0.51558 0.27263 0.51425 0.26657 0.51056 0.20525 0.51604 0.24916 0.51243 0.23185 0.51648 0.26249 0.51773 0.26041 0.51326 0.22482 0.51503 0.25331 0.51341 0.23850 0.51561 0.25228 0.50945 0.23913 -1.3975 0.0358 -2.9033 3.2224 -104.0904 -88.8151 -106.1432 3.1651 -2.3291 -2.9904 -4.4075 10.8678 -6.4603 3.1651 -2.3291 -2.9904 10.9166 -7.9218 15.2671 25.9607 19.2565 -16.4434 9.5802 -1.1890 20.2714 -0.7556 -3928.0917 -1396.8259 -603.0402 145.2468 -121.1718 65.8773 32.4272 -1.6401 27.2437 -887.9565 -742.0840 -344.5440 21.5941 16.3760 30.9797 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12139999999988 AuxInfo=1/0/N:12,13,17,15,16,8,9,7,10,14,11,6,3,5,4,1,2/E:(1,2)(4,5)(6,7)(16,17)/CRV:9.3,10.3,13.1,14.1/rA:38OOO1OO1NCCCC3CCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s6s7;s1s2s6;s8;s9;s4s5s11;s1;s2;s4;s7;s8;s8;s9;s9;s6;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.410526 0.000000 4.243768 3.190276 0.000000 3.093980 3.572456 3.069287 0.000000 3.299095 2.735473 3.744652 2.328754 0.000000 2.267496 2.437761 2.323170 2.722269 3.671340 0.000000 4.657372 4.595955 2.475151 4.079484 5.583232 2.467282 0.000000 5.949652 5.385484 2.923305 5.313002 6.547515 3.695518 1.551426 0.000000 5.192982 5.568296 3.267023 3.923441 5.899875 3.292943 1.566833 2.616992 0.000000 3.614105 3.179416 1.266380 3.006168 4.126427 1.393201 1.537082 2.530401 2.528020 0.000000 1.475635 1.437619 2.870661 2.416968 2.498651 1.453924 3.851384 4.974625 4.538104 2.510731 0.000000 7.158700 6.839508 4.425369 6.550582 7.997284 4.969221 2.591821 1.542747 3.122793 3.930140 6.342745 0.000000 6.043036 6.103267 3.307464 4.000197 5.912584 4.166378 2.621367 3.141397 1.544064 3.146463 5.162199 3.681463 0.000000 2.490771 2.374460 2.968966 1.389371 1.244692 2.528643 4.460620 5.561728 4.758076 3.069225 1.559833 6.956257 4.953734 0.000000 1.476547 2.903343 5.327584 3.804726 3.256436 3.646139 6.081666 7.331058 6.568846 4.918169 2.478500 8.595410 7.285689 2.970105 0.000000 3.030933 1.474526 3.804963 4.791045 4.209788 2.850235 4.697838 5.289365 5.943365 3.564824 2.451836 6.633884 6.701866 3.749251 3.647417 0.000000 4.424593 4.767850 3.999165 1.483120 2.736621 4.173295 5.190479 6.294001 4.745816 4.223578 3.793851 7.471772 4.381334 2.423485 4.844823 6.099490 0.000000 4.479453 4.735626 3.315485 4.582279 6.053752 2.523528 1.111920 2.172592 2.168171 2.162976 3.975081 2.838274 3.536785 4.877901 5.950582 4.591367 5.833091 0.000000 6.328225 5.517617 2.631916 5.222950 6.352189 4.073601 2.175327 1.104756 2.907974 2.723320 5.176927 2.191088 2.858687 5.491030 7.626028 5.620903 6.004325 3.080766 0.000000 5.899261 5.054258 3.071682 5.716426 6.617985 3.730012 2.171474 1.108245 3.551217 2.736190 4.912317 2.176199 4.158829 5.701871 7.231497 4.705947 6.809152 2.480577 1.764397 0.000000 4.540002 5.342586 3.561864 3.319914 5.466669 3.016966 2.186356 3.548847 1.108249 2.703699 4.119896 4.136386 2.176260 4.283048 5.866287 5.841664 4.186044 2.490891 3.875509 4.346765 0.000000 5.997559 6.508833 4.272376 4.957482 6.978502 4.158025 2.179906 2.898153 1.107294 3.470309 5.483377 2.823407 2.182054 5.813508 7.410160 6.732923 5.749066 2.421512 3.361732 3.867700 1.774456 0.000000 2.232633 3.151355 3.237451 3.248913 4.422310 1.022417 2.609769 3.975239 3.300119 2.108117 2.096845 5.020010 4.459132 3.244958 3.708960 3.309199 4.707231 2.261324 4.560485 4.049272 2.863628 3.969867 0.000000 8.034093 7.467855 5.023892 7.429953 8.715308 5.818856 3.542534 2.190199 4.157247 4.717933 7.134692 1.105302 4.501062 7.747299 9.443540 7.171693 8.310756 3.816190 2.549930 2.484750 5.200426 3.884021 5.949449 0.000000 7.539801 7.402842 4.766271 6.565551 8.229042 5.379605 2.912405 2.206448 2.851490 4.307254 6.746935 1.105071 3.173197 7.174436 8.976155 7.371975 7.328701 3.292246 2.546269 3.107935 3.899923 2.347137 5.408171 1.781587 0.000000 7.096608 7.014320 4.995640 6.894289 8.382574 5.049145 2.839378 2.203982 3.424665 4.261083 6.477414 1.107033 4.337917 7.274779 8.559716 6.655233 7.939016 2.637467 3.118252 2.570808 4.272558 2.935022 4.890315 1.785580 1.786994 0.000000 6.599627 6.921198 4.286751 4.348804 6.423916 4.946004 3.567219 4.171875 2.188402 4.097083 5.859881 4.493561 1.105763 5.496102 7.781824 7.609603 4.469323 4.346984 3.921189 5.218564 2.481852 2.535120 5.134503 5.318616 3.792092 5.072342 0.000000 6.886010 6.675906 3.640260 4.943147 6.663370 4.845075 2.932720 2.871130 2.204978 3.639265 5.900258 3.180587 1.104899 5.763451 8.156226 7.152071 5.298841 3.888101 2.386625 3.922147 3.106340 2.530441 5.184705 3.806403 2.580950 4.029743 1.784359 0.000000 5.610840 5.447603 2.637516 3.265298 4.990882 3.833338 2.864325 3.436397 2.196911 2.813055 4.584167 4.333613 1.103603 4.149659 6.735765 6.218079 3.536981 3.876901 2.960344 4.292095 2.565829 3.105730 4.342051 5.079983 4.017945 5.043173 1.793523 1.782174 0.000000 2.132755 2.481401 5.359340 4.283304 3.154018 3.962655 6.425874 7.516206 7.094474 5.132878 2.645241 8.866963 7.736220 3.157537 1.103922 3.189716 5.280881 6.354101 7.748543 7.285699 6.518684 7.984982 4.214773 9.625537 9.337023 8.884662 8.331716 8.521593 7.101074 0.000000 2.137394 3.491897 5.547102 3.467699 2.887262 4.103485 6.447907 7.749723 6.714902 5.255574 2.896065 9.024360 7.260779 2.792583 1.105857 4.507208 4.228751 6.445974 7.938014 7.775248 5.936029 7.600694 4.240452 9.903975 9.292354 9.069340 7.637895 8.193495 6.642055 1.803102 0.000000 2.058473 3.779505 6.225830 4.697885 4.346612 4.312337 6.675826 7.966186 7.150659 5.666786 3.361293 9.133082 8.012672 4.009590 1.100554 4.217707 5.746562 6.379609 8.374901 7.842695 6.389290 7.889242 4.137372 10.007412 9.529784 8.973859 8.470058 8.902614 7.564745 1.814848 1.806852 0.000000 2.688594 2.141079 4.509633 5.078789 4.715157 2.992296 4.939958 5.697867 6.122126 3.989460 2.674158 6.913423 7.075758 4.142561 3.306912 1.106143 6.466477 4.599185 6.194141 5.152805 5.894514 6.816820 3.107121 7.530689 7.643350 6.765989 7.919778 7.604551 6.701955 3.016309 4.315607 3.610355 0.000000 3.638236 2.130430 3.318191 4.962525 4.724102 2.704836 4.000308 4.365816 5.395975 3.051840 2.839802 5.681529 6.163102 4.116593 4.528202 1.104437 6.286728 3.920159 4.735651 3.679219 5.483473 6.120043 3.196164 6.146725 6.487608 5.727098 7.145262 6.479817 5.772593 4.202072 5.334910 5.106221 1.811009 0.000000 3.879898 2.050241 4.542322 5.602237 4.611326 3.905524 5.678709 6.112501 6.958302 4.511070 3.331543 7.471330 7.622696 4.421336 4.170624 1.100139 6.804475 5.618910 6.359483 5.429376 6.895602 7.764050 4.406011 7.905128 8.257144 7.530198 8.553331 8.015774 7.069639 3.451441 5.014536 4.717417 1.810511 1.804625 0.000000 5.042600 4.860927 3.775424 2.125427 2.750796 4.527232 5.360317 6.237803 5.029301 4.321911 4.141927 7.475140 4.411238 2.708640 5.451209 6.212437 1.102603 6.147312 5.771472 6.721330 4.693242 6.072643 5.229807 8.206095 7.350467 8.071221 4.596949 5.164545 3.410749 5.696619 4.896808 6.441553 6.750899 6.326994 6.815613 0.000000 4.995317 5.592326 4.418035 2.058147 3.800513 4.560419 5.163900 6.295838 4.398141 4.495314 4.473095 7.299509 3.936628 3.303555 5.561400 6.827569 1.098668 5.808705 6.025985 6.962347 3.791560 5.292368 4.946960 8.181708 7.004774 7.757846 3.776469 4.909325 3.267974 6.128656 4.959194 6.362741 7.123905 6.914414 7.622052 1.816684 0.000000 4.537111 5.058210 4.893822 2.133984 2.690731 4.805701 6.133279 7.295769 5.730635 5.087528 4.151530 8.498086 5.458299 2.717409 4.625469 6.455635 1.103155 6.680655 7.046931 7.748169 5.065417 6.711426 5.278808 9.352806 8.382093 8.912469 5.491408 6.395695 4.638204 5.071387 3.808862 5.484403 6.753953 6.811646 7.082845 1.800403 1.818221 0.000000 0.6784106 0.3060417 0.2490981 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= 209 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9543 LenP2D= 30593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.31D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 209 209 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -861.078242280381 -860.973193991528 0.105048288854 -861.377376752714 -0.404182761187 -861.272425725689 0.104951027025 -861.478541493969 -0.206115768279 -861.529275562219 -0.050734068250 -861.529952580849 -0.000677018631 -861.530421312709 -0.000468731860 -861.530434210423 -0.000012897714 -861.530293288078 0.000140922346 -861.530293339031 -0.000000050954 -861.530293773128 -0.000000434097 -861.530293851148 -0.000000078020 -861.530293890585 -0.000000039437 -861.530293894167 -0.000000003582 -861.530293894270 -0.000000000103 -861.530293894302 -0.000000000032 -861.530293894282 0.000000000020 -861.530293894 18 8.584051975222e+02 -4.813190948233e+03 1.694773505447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.49805267e-01 1.40769519e-02 -1.14226270e+00 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 8 8 8 8 8 7 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 -0.010441055 -0.002105203 -0.022076570 0.004692116 -0.003248498 0.016968718 0.006018880 0.000845162 0.073548065 -0.013652612 0.003905729 -0.006271578 0.065802884 -0.008281494 0.021896009 -0.006634486 -0.001718905 0.004692128 -0.002449159 0.007994163 0.001757190 0.002258344 0.001936518 0.007272360 -0.004087086 -0.000990949 -0.010770654 0.011346114 0.001499428 -0.074789172 -0.005676569 -0.010838718 0.002605248 -0.005625093 -0.000263236 0.001424574 0.004883439 -0.006210434 0.004953569 -0.056545941 0.018540143 -0.022127202 0.004264777 -0.002829964 -0.005574031 0.002671930 0.002100291 0.007429516 -0.003508035 -0.006003255 -0.001431746 0.000982941 -0.003593800 0.003832800 0.000347274 0.001674657 -0.001312880 -0.000356233 -0.002068317 -0.002616541 0.000691786 -0.000979164 -0.000721861 0.001701643 0.000848758 -0.000159444 0.001231537 0.000241877 0.003824840 -0.004262828 0.000892932 0.003524020 -0.002871607 -0.003929347 -0.004029216 0.001973835 0.005830816 -0.003648885 -0.002835598 -0.005404474 -0.003857896 -0.003853189 -0.000231758 0.003856263 0.000548120 0.001716965 -0.000899101 0.005391878 0.003948932 0.001765078 0.006418416 -0.000294496 0.001013650 0.007273703 0.001811751 -0.001874781 -0.002044688 0.005964836 -0.007044805 -0.003699640 0.004580472 0.000435855 -0.002168661 0.007745000 0.000132315 -0.000015854 -0.004251748 0.005228419 -0.001170233 -0.006947237 0.002559684 0.003398946 -0.001887435 0.000486063 0.074789172 0.014130117 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -861.548803015636 -861.549166281270 -0.000363265633 -861.549162534351 0.000003746919 -861.549168219582 -0.000005685231 -861.549172529932 -0.000004310350 -861.549171735214 0.000000794718 -861.549172913144 -0.000001177930 -861.549172947959 -0.000000034815 -861.549172975728 -0.000000027769 -861.549172978919 -0.000000003191 -861.549172979179 -0.000000000260 -861.549172979211 -0.000000000032 -861.549172979206 0.000000000005 -861.549172979 13 8.574966911361e+02 -4.779810049657e+03 1.678730598364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13241 0.85931 0.94564 0.91452 0.99078 1.33730 1.07613 0.21081 0.49292 0.33242 1.13240 0.85926 0.94768 0.91736 1.27682 0.95786 1.17732 0.43964 0.15211 0.36539 1.13251 0.85915 0.97268 0.86582 1.31470 1.02649 1.03704 0.43759 0.36854 0.22539 1.13241 0.85926 0.95211 0.89767 1.21854 0.97939 1.21586 0.41239 0.16337 0.43330 1.13255 0.85910 0.97971 0.85583 1.04308 1.29985 1.02848 0.29025 0.41981 0.29259 1.15915 0.83102 0.81976 0.75246 0.94195 1.17693 1.00263 0.07932 0.47599 0.18771 1.17433 0.81403 0.72206 0.62648 0.85606 0.87911 0.88445 0.06368 0.07260 0.08154 1.17428 0.81427 0.72253 0.63182 0.84606 0.91819 0.89388 0.04707 0.20323 0.14921 1.17432 0.81424 0.72396 0.63806 0.92114 0.83971 0.88476 0.17672 0.05293 0.16757 1.17458 0.81394 0.78990 0.28782 0.89731 0.72332 0.84513 0.06326 0.15184 0.02087 1.17460 0.81383 0.76173 0.45896 0.80216 0.86247 0.76052 0.02960 0.06055 0.05675 1.17425 0.81436 0.72361 0.69033 0.87720 0.91874 0.90801 0.15424 0.23521 0.21419 1.17423 0.81438 0.72292 0.69679 0.92821 0.88415 0.89674 0.24401 0.17112 0.17061 1.17462 0.81389 0.80553 0.23846 0.79198 0.86473 0.78118 0.10692 0.04186 0.13174 1.17435 0.81429 0.74781 0.68672 0.67889 0.97263 0.98206 0.05653 0.20717 0.20379 1.17436 0.81429 0.74860 0.67754 0.95572 0.71005 0.96730 0.19882 0.07476 0.19158 1.17437 0.81431 0.75221 0.67473 0.97614 0.69731 0.95508 0.19105 0.07701 0.18745 0.51623 0.28416 0.51160 0.24243 0.51410 0.28311 0.51393 0.27524 0.51485 0.27070 0.48725 0.18392 0.51060 0.26822 0.51251 0.26555 0.51124 0.28126 0.51109 0.28537 0.51217 0.26789 0.50912 0.23455 0.50815 0.23752 0.51299 0.25693 0.51333 0.25771 0.51148 0.26554 0.51239 0.25249 0.51315 0.24787 0.50866 0.23708 0.51314 0.25518 0.50985 0.25040 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O N 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 -0.292233 -0.225848 -0.239906 -0.264291 -0.201266 -0.426912 -0.174353 -0.400529 -0.393398 0.232044 0.218830 -0.710137 -0.703161 0.249107 -0.524256 -0.513028 -0.499666 0.199606 0.245972 0.202788 0.210826 0.214445 0.328831 0.221176 0.221935 0.207504 0.203533 0.219940 0.256335 0.254326 0.230074 0.228954 0.222979 0.235113 0.238980 0.254260 0.231675 0.239754 0.00000 -3.58960466e-01 2.19241463e-01 -1.65938134e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9124 0.5573 -4.2177 4.3511 -98.7466 -86.3560 -110.3351 0.9836 -5.3112 -0.5899 -0.2674 12.1233 -11.8559 0.9836 -5.3112 -0.5899 32.8285 -10.9477 2.6041 29.9540 13.0279 -26.8477 1.0369 5.0152 12.7279 1.0422 -3954.9160 -1413.7106 -570.1975 17.0709 -143.0840 -35.4450 32.8115 -3.2764 7.3346 -903.6667 -776.3935 -351.4752 20.4368 12.0832 0.3860 0 -861.549173 4.318E-9 1.877E-5 -0.1988034,9.0133547,-8.8145513,0.7313183,-3.9487674,-0.4385612 C01 [X(C11H21N1O5)] -0.3589605 0.2192415 -1.6593813 @ -0.000056522 -0.000006550 0.000017239 0.000019648 0.000031275 0.000022066 -0.000001891 -0.000001553 -0.000007500 0.000000059 -0.000003711 0.000017694 -0.000008989 -0.000003957 0.000015104 0.000041422 0.000012244 -0.000035116 0.000032356 0.000078630 0.000004639 -0.000043243 -0.000008879 0.000022501 0.000005187 -0.000058509 -0.000022556 -0.000026764 -0.000046400 0.000010512 -0.000028433 -0.000026738 -0.000044356 -0.000018461 0.000018671 0.000011519 0.000025777 -0.000001103 -0.000020990 0.000018443 0.000011409 -0.000017777 0.000034324 -0.000022462 0.000015222 -0.000005415 -0.000024469 0.000003124 -0.000000727 0.000009928 -0.000023248 0.000000821 -0.000012939 0.000019256 0.000022458 0.000005487 -0.000024152 -0.000005012 -0.000000038 0.000013006 0.000005409 -0.000001940 0.000006002 -0.000001877 -0.000008833 0.000008908 -0.000007879 0.000017723 0.000011474 0.000005285 0.000003679 -0.000014912 0.000006820 0.000004120 0.000005250 0.000003372 -0.000008824 -0.000005659 0.000002356 0.000001424 0.000008434 -0.000004871 0.000013430 0.000018352 -0.000017030 0.000005106 0.000003954 -0.000000353 0.000003821 -0.000014071 0.000002798 0.000012401 -0.000005944 0.000001580 0.000004621 0.000000258 -0.000000676 0.000007512 -0.000008363 0.000002375 0.000000468 -0.000005428 -0.000000266 0.000005444 -0.000007088 -0.000000575 -0.000001284 0.000004354 0.000000768 -0.000006358 0.000009850 -0.000002276 -0.000002847 0.000008442 226.12139999999988 AuxInfo=1/0/N:12,13,17,15,16,8,9,7,10,14,11,6,3,5,4,1,2/E:(1,2)(4,5)(6,7)(16,17)/CRV:9.3,10.3,13.1,14.1/rA:38OOO1OO1NCCCC3CCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s6s7;s1s2s6;s8;s9;s4s5s11;s1;s2;s4;s7;s8;s8;s9;s9;s6;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000257233 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H21NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.12139999999988 0 1 AuxInfo=1/0/N:12,13,17,15,16,8,9,7,10,14,11,6,3,5,4,1,2/E:(1,2)(4,5)(6,7)(16,17)/CRV:9.3,10.3,13.1,14.1/rA:38OOO1OO1NCCCC3CCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s6s7;s1s2s6;s8;s9;s4s5s11;s1;s2;s4;s7;s8;s8;s9;s9;s6;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23903.inp" -scrdir="/scratch/" chk=000257233-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 000257233 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 16 16 16 16 16 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 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| 0.000147 0.000034 0.097964 0.028028 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.991563e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1382.0335985088 212 492 212 67 67 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12139999999988 AuxInfo=1/0/N:12,13,17,15,16,8,9,7,10,14,11,6,3,5,4,1,2/E:(1,2)(4,5)(6,7)(16,17)/CRV:9.3,10.3,13.1,14.1/rA:38OOO1OO1NCCCC3CCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s6s7;s1s2s6;s8;s9;s4s5s11;s1;s2;s4;s7;s8;s8;s9;s9;s6;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.410526 0.000000 4.243768 3.190276 0.000000 3.093980 3.572456 3.069288 0.000000 3.299095 2.735472 3.744652 2.328754 0.000000 2.267495 2.437760 2.323171 2.722269 3.671339 0.000000 4.657372 4.595955 2.475152 4.079485 5.583232 2.467282 0.000000 5.949652 5.385484 2.923305 5.313002 6.547515 3.695519 1.551426 0.000000 5.192982 5.568296 3.267023 3.923441 5.899875 3.292943 1.566833 2.616992 0.000000 3.614105 3.179415 1.266380 3.006168 4.126426 1.393201 1.537083 2.530401 2.528020 0.000000 1.475634 1.437619 2.870661 2.416968 2.498652 1.453923 3.851383 4.974625 4.538103 2.510731 0.000000 7.158699 6.839507 4.425369 6.550582 7.997284 4.969221 2.591821 1.542746 3.122793 3.930140 6.342744 0.000000 6.043036 6.103267 3.307465 4.000198 5.912584 4.166379 2.621368 3.141397 1.544064 3.146464 5.162199 3.681463 0.000000 2.490771 2.374460 2.968966 1.389372 1.244691 2.528643 4.460621 5.561729 4.758076 3.069225 1.559833 6.956257 4.953735 0.000000 1.476547 2.903344 5.327585 3.804726 3.256436 3.646139 6.081667 7.331058 6.568846 4.918169 2.478501 8.595410 7.285690 2.970105 0.000000 3.030933 1.474526 3.804962 4.791045 4.209788 2.850235 4.697838 5.289364 5.943365 3.564824 2.451836 6.633883 6.701866 3.749250 3.647417 0.000000 4.424593 4.767850 3.999166 1.483120 2.736621 4.173294 5.190480 6.294002 4.745816 4.223577 3.793851 7.471772 4.381334 2.423486 4.844822 6.099490 0.000000 4.479452 4.735626 3.315486 4.582280 6.053752 2.523528 1.111920 2.172592 2.168171 2.162977 3.975081 2.838274 3.536786 4.877901 5.950583 4.591367 5.833092 0.000000 6.328225 5.517617 2.631917 5.222950 6.352189 4.073602 2.175327 1.104757 2.907974 2.723321 5.176927 2.191088 2.858687 5.491031 7.626029 5.620902 6.004325 3.080767 0.000000 5.899261 5.054257 3.071681 5.716426 6.617984 3.730012 2.171473 1.108245 3.551217 2.736189 4.912316 2.176199 4.158829 5.701871 7.231497 4.705946 6.809151 2.480577 1.764397 0.000000 4.540002 5.342585 3.561864 3.319914 5.466669 3.016966 2.186357 3.548847 1.108249 2.703699 4.119896 4.136386 2.176260 4.283048 5.866287 5.841664 4.186044 2.490892 3.875509 4.346765 0.000000 5.997559 6.508832 4.272376 4.957481 6.978502 4.158025 2.179906 2.898153 1.107294 3.470309 5.483376 2.823406 2.182055 5.813508 7.410160 6.732922 5.749066 2.421512 3.361732 3.867699 1.774456 0.000000 2.232632 3.151354 3.237451 3.248913 4.422310 1.022417 2.609769 3.975239 3.300120 2.108118 2.096844 5.020010 4.459133 3.244958 3.708960 3.309199 4.707231 2.261324 4.560486 4.049272 2.863628 3.969867 0.000000 8.034092 7.467854 5.023892 7.429953 8.715308 5.818856 3.542533 2.190199 4.157247 4.717933 7.134692 1.105302 4.501062 7.747299 9.443540 7.171693 8.310756 3.816190 2.549930 2.484751 5.200426 3.884021 5.949449 0.000000 7.539801 7.402842 4.766272 6.565552 8.229042 5.379606 2.912405 2.206448 2.851491 4.307255 6.746935 1.105070 3.173198 7.174437 8.976156 7.371975 7.328702 3.292247 2.546269 3.107935 3.899924 2.347138 5.408171 1.781586 0.000000 7.096607 7.014319 4.995640 6.894288 8.382574 5.049145 2.839377 2.203981 3.424664 4.261083 6.477414 1.107033 4.337917 7.274779 8.559716 6.655232 7.939016 2.637466 3.118252 2.570807 4.272558 2.935021 4.890315 1.785580 1.786993 0.000000 6.599627 6.921198 4.286751 4.348804 6.423916 4.946004 3.567219 4.171875 2.188401 4.097083 5.859881 4.493561 1.105762 5.496102 7.781824 7.609603 4.469323 4.346984 3.921189 5.218563 2.481852 2.535120 5.134503 5.318616 3.792092 5.072341 0.000000 6.886009 6.675905 3.640260 4.943147 6.663370 4.845074 2.932720 2.871130 2.204977 3.639265 5.900257 3.180586 1.104898 5.763451 8.156226 7.152070 5.298841 3.888101 2.386625 3.922146 3.106339 2.530441 5.184705 3.806403 2.580950 4.029742 1.784359 0.000000 5.610840 5.447603 2.637517 3.265298 4.990882 3.833338 2.864326 3.436397 2.196911 2.813055 4.584167 4.333613 1.103603 4.149659 6.735766 6.218079 3.536981 3.876902 2.960344 4.292095 2.565830 3.105731 4.342051 5.079983 4.017946 5.043173 1.793523 1.782174 0.000000 2.132755 2.481402 5.359340 4.283304 3.154018 3.962655 6.425874 7.516206 7.094473 5.132877 2.645241 8.866963 7.736220 3.157537 1.103922 3.189716 5.280881 6.354101 7.748543 7.285698 6.518683 7.984982 4.214773 9.625537 9.337023 8.884662 8.331716 8.521592 7.101074 0.000000 2.137394 3.491897 5.547102 3.467698 2.887262 4.103484 6.447907 7.749722 6.714901 5.255573 2.896065 9.024360 7.260779 2.792583 1.105857 4.507208 4.228751 6.445974 7.938014 7.775247 5.936029 7.600694 4.240451 9.903975 9.292354 9.069339 7.637894 8.193494 6.642055 1.803102 0.000000 2.058473 3.779506 6.225830 4.697885 4.346612 4.312336 6.675826 7.966186 7.150659 5.666786 3.361293 9.133082 8.012673 4.009589 1.100554 4.217707 5.746562 6.379609 8.374902 7.842694 6.389290 7.889242 4.137372 10.007411 9.529785 8.973858 8.470058 8.902613 7.564745 1.814848 1.806852 0.000000 2.688594 2.141079 4.509633 5.078790 4.715157 2.992296 4.939958 5.697866 6.122126 3.989460 2.674158 6.913422 7.075759 4.142560 3.306913 1.106143 6.466476 4.599184 6.194141 5.152804 5.894514 6.816819 3.107120 7.530689 7.643350 6.765988 7.919777 7.604550 6.701955 3.016309 4.315607 3.610355 0.000000 3.638236 2.130430 3.318191 4.962526 4.724102 2.704836 4.000308 4.365816 5.395974 3.051840 2.839802 5.681529 6.163102 4.116593 4.528202 1.104436 6.286728 3.920159 4.735651 3.679219 5.483473 6.120042 3.196164 6.146725 6.487608 5.727097 7.145262 6.479816 5.772593 4.202072 5.334910 5.106221 1.811009 0.000000 3.879897 2.050241 4.542322 5.602238 4.611325 3.905523 5.678709 6.112501 6.958302 4.511070 3.331543 7.471330 7.622696 4.421336 4.170624 1.100139 6.804475 5.618910 6.359483 5.429376 6.895601 7.764050 4.406010 7.905128 8.257145 7.530197 8.553331 8.015774 7.069639 3.451441 5.014535 4.717416 1.810510 1.804625 0.000000 5.042600 4.860926 3.775424 2.125427 2.750796 4.527232 5.360318 6.237803 5.029301 4.321910 4.141927 7.475140 4.411239 2.708641 5.451209 6.212437 1.102604 6.147313 5.771472 6.721330 4.693242 6.072643 5.229807 8.206094 7.350468 8.071221 4.596949 5.164545 3.410749 5.696619 4.896807 6.441552 6.750899 6.326994 6.815612 0.000000 4.995317 5.592325 4.418035 2.058146 3.800513 4.560419 5.163900 6.295838 4.398141 4.495313 4.473095 7.299509 3.936628 3.303555 5.561400 6.827569 1.098668 5.808706 6.025985 6.962346 3.791559 5.292368 4.946960 8.181708 7.004775 7.757845 3.776469 4.909325 3.267974 6.128656 4.959193 6.362741 7.123904 6.914413 7.622051 1.816685 0.000000 4.537111 5.058210 4.893822 2.133983 2.690731 4.805700 6.133279 7.295769 5.730635 5.087528 4.151530 8.498085 5.458299 2.717409 4.625469 6.455635 1.103155 6.680655 7.046931 7.748168 5.065416 6.711426 5.278808 9.352806 8.382093 8.912468 5.491408 6.395695 4.638204 5.071387 3.808862 5.484403 6.753953 6.811646 7.082845 1.800403 1.818220 0.000000 C11H21NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12139999999988 AuxInfo=1/0/N:12,13,17,15,16,8,9,7,10,14,11,6,3,5,4,1,2/E:(1,2)(4,5)(6,7)(16,17)/CRV:9.3,10.3,13.1,14.1/rA:38OOO1OO1NCCCC3CCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s6s7;s1s2s6;s8;s9;s4s5s11;s1;s2;s4;s7;s8;s8;s9;s9;s6;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6784107 0.3060417 0.2490981 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= 10440 NPrTT= 52423 LenC2= 9543 LenP2D= 30593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.31D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -861.091649089696 -860.867430641029 0.224218448667 -861.361818808199 -0.494388167169 -861.262169628383 0.099649179816 -861.503405661923 -0.241236033540 -861.547139424248 -0.043733762325 -861.548466412873 -0.001326988624 -861.549190966557 -0.000724553684 -861.549221916770 -0.000030950213 -861.549174735238 0.000047181532 -861.549174480262 0.000000254976 -861.549175204274 -0.000000724012 -861.549175261876 -0.000000057601 -861.549175313460 -0.000000051585 -861.549175321464 -0.000000008004 -861.549175321758 -0.000000000295 -861.549175321833 -0.000000000074 -861.549175321829 0.000000000004 -861.549175322 18 8.574966609104e+02 -4.779809884568e+03 1.678730449827e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 939524096 MDV= 684473408 LenX= 684473408 LenY= 684428023 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= 22578 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737122. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.72D-15 1.00D-09 XBig12= 1.57D+02 3.62D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.72D-15 1.00D-09 XBig12= 7.98D+01 3.44D+00. 114 vectors produced by pass 2 Test12= 9.72D-15 1.00D-09 XBig12= 1.40D-01 5.04D-02. 114 vectors produced by pass 3 Test12= 9.72D-15 1.00D-09 XBig12= 3.79D-05 5.99D-04. 54 vectors produced by pass 4 Test12= 9.72D-15 1.00D-09 XBig12= 2.42D-09 6.21D-06. 3 vectors produced by pass 5 Test12= 9.72D-15 1.00D-09 XBig12= 2.81D-13 7.72D-08. 1 vectors produced by pass 6 Test12= 9.72D-15 1.00D-09 XBig12= 1.72D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 514 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.679 -3.352 142.942 1.057 0.397 121.630 239.460 -8.000 210.764 -11.303 -8.990 243.581 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2743.700S 2018-02-16T14:09:00.000+01:00 -18.81114 -18.78764 -18.77935 -18.76441 -18.73423 -14.03193 -10.05765 -10.03173 -10.00089 -9.95122 -9.94170 -9.94036 -9.91436 -9.89901 -9.89104 -9.88357 -9.87662 -1.01917 -0.98869 -0.94643 -0.93583 -0.92384 -0.84336 -0.73856 -0.69405 -0.67147 -0.65807 -0.63970 -0.62563 -0.58070 -0.55833 -0.55569 -0.51169 -0.50457 -0.48346 -0.46198 -0.46095 -0.43877 -0.42251 -0.41674 -0.40782 -0.39888 -0.39451 -0.38833 -0.38317 -0.38131 -0.36937 -0.36410 -0.35582 -0.35089 -0.34930 -0.33456 -0.32116 -0.31742 -0.31038 -0.30982 -0.30704 -0.29455 -0.28315 -0.27710 -0.27575 -0.26075 -0.25163 -0.23583 -0.22937 -0.21587 -0.19924 -0.05755 -0.03067 0.03439 0.05114 0.05860 0.06236 0.07734 0.08866 0.09603 0.10383 0.11444 0.12307 0.12640 0.13098 0.13637 0.14271 0.14529 0.15231 0.15294 0.15687 0.16202 0.16531 0.16661 0.16782 0.17161 0.18185 0.18238 0.18371 0.19447 0.19698 0.20372 0.21114 0.21367 0.22540 0.22763 0.23237 0.23882 0.24559 0.25059 0.26000 0.26800 0.27298 0.28440 0.29236 0.29896 0.30580 0.30976 0.31017 0.32668 0.33066 0.33995 0.34710 0.36048 0.36834 0.38875 0.39408 0.40758 0.41767 0.42510 0.43623 0.44343 0.45489 0.47277 0.47668 0.49167 0.49889 0.51788 0.52596 0.53714 0.54943 0.57507 0.57700 0.61471 0.64758 0.66604 0.67329 0.69932 0.72178 0.73083 0.75786 0.77340 0.80829 0.82191 0.83121 0.84331 0.85081 0.85928 0.87601 0.88913 0.91300 0.92023 0.92615 0.95890 0.97405 0.98650 1.01563 1.02074 1.03625 1.04450 1.05187 1.05982 1.07334 1.07980 1.08372 1.09046 1.10406 1.10764 1.11531 1.12803 1.14253 1.14413 1.15577 1.15928 1.16558 1.19580 1.22142 1.22337 1.29974 1.31076 1.32636 1.34634 1.43962 1.56180 1.68915 1.74545 1.75198 1.78941 1.87482 22.38333 22.44719 22.50477 22.51752 22.53945 22.57028 22.57463 22.58417 22.65044 22.66504 22.67893 31.53737 41.50676 41.54557 41.55411 41.58364 41.61022 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O N 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 -0.292241 -0.225882 -0.239910 -0.264290 -0.201262 -0.426964 -0.174417 -0.400462 -0.393358 0.232040 0.218909 -0.710173 -0.703185 0.249142 -0.524266 -0.513018 -0.499669 0.199624 0.245967 0.202782 0.210813 0.214448 0.328842 0.221177 0.221944 0.207509 0.203538 0.219943 0.256341 0.254326 0.230074 0.228956 0.222953 0.235110 0.238975 0.254255 0.231672 0.239758 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O N C C C C C C C C C C C -0.292241 -0.225882 -0.239910 -0.264290 -0.201262 -0.098122 0.025207 0.048287 0.031902 0.232040 0.218909 -0.059542 -0.023363 0.249142 0.189089 0.184019 0.226016 0.00000 -3.45440002e-01 -2.91233068e-01 1.65116335e+00 1.65679256e+02 -3.35163421e+00 1.42942262e+02 1.05652259e+00 3.97063872e-01 1.21629721e+02 -21.2339 -0.0010 -0.0004 0.0006 1.0225 10.1067 18.1499 25.6259 39.7984 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4549 25.3045 39.5520 68.3240 72.7182 88.8036 97.1940 104.8100 105.7342 112.5616 128.3557 143.6787 158.0018 171.1769 178.5697 195.9570 211.9379 221.1472 244.9742 276.1881 280.5842 297.5598 312.2344 329.1558 344.1927 357.3305 379.7029 454.6362 495.7471 552.7001 583.7516 670.5081 673.2033 705.9096 721.7701 744.0462 784.2551 791.5833 832.1806 874.1842 877.3497 914.2477 963.1765 981.3222 997.0487 1009.5808 1024.8092 1055.1451 1062.8686 1092.7473 1105.3719 1114.3676 1120.2957 1126.1392 1130.6261 1141.5547 1149.8228 1154.1577 1165.8411 1182.3804 1235.4187 1237.7509 1261.6851 1289.0620 1316.1239 1347.6188 1362.8442 1388.8068 1392.8519 1420.5932 1421.7509 1425.5299 1448.7238 1452.1658 1458.3978 1462.3496 1462.9672 1463.9434 1470.1905 1471.2536 1478.8658 1480.1801 1480.6976 1487.2145 1494.8858 1613.2542 1656.2101 2949.6963 2975.0847 2977.7513 2981.8053 2981.8699 2985.4656 2991.2260 3005.3532 3029.3669 3047.2650 3071.4324 3074.2483 3074.5988 3078.3252 3080.1280 3089.8923 3108.8789 3124.5361 3125.1437 3151.4927 3542.6386 3.3295 4.7522 4.2454 3.7319 3.5783 2.2461 2.1925 1.5864 1.4423 2.0854 1.3868 1.5596 2.2243 2.7293 2.6398 2.3802 1.4752 2.2775 2.7021 2.3987 3.2504 2.5070 6.6631 4.1569 4.5856 4.4207 5.0184 7.2931 2.7246 1.1715 5.3990 3.3826 6.2486 5.8814 2.8018 3.3224 2.2031 1.6451 2.1500 2.9685 7.9965 1.8546 6.1377 7.9164 6.2539 1.4615 1.6926 2.4870 6.5764 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