Gaussian 09 GINC-KIMIK2119 CBGUSER 000121354 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.1728999999999 0 1 AuxInfo=1/0/N:13,11,12,8,10,9,15,14,7,6,5,4,3,2,1/CRV:7.3,8.3,12.1,13.1/rA:33SOO1O1NNCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s12;s1s3s5;s2s4s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6927.inp" -scrdir="/scratch/" chk=000121354.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000121354 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 32 16 16 16 14 14 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 31.9720718 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 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 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 9 14 10 15 14 15 14 30 31 15 32 33 8 9 10 11 12 16 17 18 19 20 21 22 23 24 13 25 26 27 28 29 1.8243 1.7536 1.4231 1.3681 1.2243 1.2264 1.3712 1.0145 1.0144 1.373 1.0145 1.0144 1.5591 1.5559 1.5539 1.5475 1.5332 1.0975 1.0988 1.0958 1.097 1.0963 1.0985 1.0958 1.0959 1.0949 1.5224 1.0948 1.0939 1.0947 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 14 14 30 15 15 32 8 8 8 9 9 10 7 7 7 12 12 16 1 1 1 7 7 18 2 2 2 7 7 20 7 7 7 22 22 23 8 8 8 13 13 25 12 12 12 27 27 28 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 14 15 30 31 31 32 33 33 9 10 11 10 11 11 12 16 17 16 17 17 7 18 19 18 19 19 7 20 21 20 21 21 22 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 3 5 5 4 6 6 99.9358 116.05 121.4471 121.3823 117.1706 121.396 121.3718 117.2323 113.179 109.0619 107.7399 108.801 109.73 108.213 115.7495 109.7666 108.8873 108.6594 108.1748 105.0598 116.3788 107.9163 107.1824 109.2683 109.0087 106.6566 112.3568 109.5946 108.1745 110.7588 108.7983 106.9743 111.4952 111.0123 111.9859 107.4913 106.7416 107.8802 111.1552 110.3175 111.022 108.9029 107.7675 107.5585 111.0384 110.235 110.9785 108.0604 108.3528 108.0694 124.4281 110.1606 125.4113 124.9778 110.7256 124.2965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 9 9 15 15 15 10 10 30 30 31 31 32 32 33 33 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 16 16 16 17 17 17 8 8 8 25 25 25 26 26 26 1 1 1 1 1 2 2 2 2 2 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 14 14 10 10 10 15 15 14 14 14 14 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 18 19 3 5 7 20 21 4 6 1 3 1 3 2 4 2 4 12 16 17 12 16 17 12 16 17 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 22 23 24 22 23 24 22 23 24 13 25 26 13 25 26 13 25 26 27 28 29 27 28 29 27 28 29 -176.809 -53.6161 60.9213 0.0194 179.9993 -179.9944 56.4182 -59.8789 -0.0133 179.9961 -0.0018 179.9778 -179.9854 -0.0057 179.9933 0.0025 0.0054 -179.9854 61.9404 -61.4805 -175.9844 -59.3159 177.2631 62.7592 -176.5568 60.0222 -54.4817 59.3174 -63.1708 -179.3759 -179.2792 58.2325 -57.9725 -61.0592 176.4525 60.2475 -56.3796 66.5556 -176.1329 179.7339 -57.3309 59.9806 60.5612 -176.5036 -59.1921 61.1363 -179.0418 -58.3929 -175.2383 -55.4163 65.2325 -56.6543 63.1677 -176.1835 176.0047 -63.0846 56.054 -59.9959 60.9148 -179.9466 53.5513 174.462 -66.3994 -60.6356 179.6422 59.9474 177.6255 57.9033 -61.7915 61.2292 -58.4929 -178.1878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 198 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 33 33 33 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= 41984 LenC2= 7626 LenP2D= 24260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.81D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00219 0.00320 0.00375 0.00412 0.00456 0.00561 0.00605 0.01251 0.01823 0.01859 0.01931 0.02079 0.02195 0.03342 0.03706 0.04391 0.04697 0.04745 0.04815 0.04953 0.05220 0.05413 0.05501 0.05540 0.05566 0.05602 0.05948 0.06472 0.07007 0.07414 0.08491 0.09080 0.11161 0.11673 0.12153 0.12582 0.13149 0.13823 0.14160 0.15071 0.15602 0.15837 0.15916 0.15999 0.16012 0.16042 0.16062 0.16066 0.16137 0.16904 0.17733 0.19270 0.21391 0.22336 0.23791 0.24216 0.24602 0.25005 0.25618 0.25948 0.26992 0.27742 0.28286 0.28793 0.29713 0.30516 0.31354 0.33786 0.33961 0.34032 0.34072 0.34172 0.34212 0.34242 0.34266 0.34291 0.34302 0.34396 0.34425 0.34482 0.34866 0.42234 0.43692 0.45219 0.45243 0.45286 0.45678 0.50054 0.50454 0.51331 0.82143 0.92975 RFO step: Lambda=-1.67173840D-07. 1 2 3 0.00117166 0.00000182 0.00000000 0.00000110 0.00000020 0.00000020 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 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 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 3.57784 3.55083 2.80294 2.66663 2.37408 2.37295 2.60235 1.92498 1.92631 2.60444 1.91933 1.92177 2.94595 2.93865 2.93921 2.93074 2.92351 2.09605 2.09402 2.09021 2.08549 2.08420 2.09000 2.08714 2.08934 2.08907 2.92021 2.09114 2.09325 2.09174 2.08907 2.09116 1.72249 2.03131 2.12679 2.06684 2.08943 2.07117 2.10169 2.11008 1.96610 1.94283 1.90423 1.82047 1.92030 1.90826 2.04647 1.87773 1.87394 1.90113 1.89553 1.86069 1.99096 1.82160 1.83806 1.96751 1.93175 1.90611 1.93565 1.83602 1.88964 1.94512 1.93615 1.91805 1.92995 1.94611 1.92546 1.88401 1.88196 1.89451 1.94410 1.92895 1.91738 1.90140 1.90014 1.87012 1.93983 1.94390 1.93471 1.88316 1.87864 1.88095 2.16499 1.94448 2.17370 2.18548 1.89931 2.19838 -2.05551 0.09925 2.10607 -0.01527 3.13343 -1.94147 2.23651 0.18656 -0.02053 3.12615 -0.00402 -3.13847 3.12090 -0.01355 3.12661 -0.00985 0.00873 -3.12773 1.08556 -1.06285 -3.05975 -0.95225 -3.10066 1.18562 -3.05972 1.07505 -0.92185 1.06497 -1.00862 3.13395 -3.10886 1.10074 -1.03989 -1.06388 -3.13747 1.00510 -1.00337 1.03589 -3.10399 -3.12817 -1.08891 1.05440 1.10173 3.14099 -0.99889 1.02960 3.12592 -1.05073 -3.08841 -0.99209 1.11444 -1.09889 0.99743 3.10396 -3.08717 -0.97088 1.08915 -0.95075 1.16554 -3.05762 1.06929 -3.09760 -1.03758 -1.02783 -3.12827 1.06074 3.12308 1.02264 -1.07154 1.08912 -1.01131 -3.10550 0.00001 0.00004 -0.00006 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00002 0.00005 -0.00003 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 0.00005 0.00002 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00004 -0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00005 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00021 -0.00024 -0.00003 0.00004 -0.00012 0.00015 0.00003 0.00000 -0.00003 -0.00003 -0.00003 0.00005 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00010 0.00306 0.00305 0.00302 -0.00017 -0.00023 -0.00001 -0.00011 0.00004 -0.00007 0.00003 -0.00003 0.00006 0.00000 -0.00020 -0.00020 -0.00019 -0.00020 -0.00021 -0.00020 -0.00020 -0.00021 -0.00020 -0.00018 -0.00019 -0.00019 -0.00019 -0.00020 -0.00019 -0.00020 -0.00020 -0.00020 -0.00009 -0.00023 -0.00010 -0.00012 -0.00027 -0.00014 -0.00009 -0.00024 -0.00011 -0.00039 -0.00040 -0.00035 -0.00035 -0.00036 -0.00032 -0.00037 -0.00038 -0.00034 0.00008 0.00010 0.00007 0.00007 0.00009 0.00006 0.00007 0.00009 0.00006 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00006 0.00011 -0.00008 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 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0.00006 0.00004 0.00011 0.00011 0.00010 0.00012 0.00011 0.00011 0.00008 0.00007 0.00007 0.00009 0.00015 -0.00009 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00004 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00003 -0.00003 0.00002 0.00006 -0.00001 -0.00004 0.00001 0.00001 -0.00003 0.00020 -0.00020 0.00000 0.00005 -0.00017 0.00012 0.00002 0.00000 -0.00002 -0.00006 -0.00002 0.00008 0.00000 0.00000 -0.00005 0.00003 0.00004 -0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00004 -0.00005 0.00005 0.00000 -0.00001 0.00003 -0.00002 -0.00027 -0.00035 0.00305 0.00301 0.00297 -0.00022 -0.00030 -0.00012 -0.00021 0.00001 -0.00007 -0.00003 -0.00011 0.00003 -0.00005 -0.00018 -0.00020 -0.00021 -0.00014 -0.00016 -0.00017 -0.00012 -0.00014 -0.00015 0.00003 0.00000 0.00003 -0.00001 -0.00005 -0.00002 -0.00003 -0.00006 -0.00004 -0.00007 -0.00016 -0.00009 -0.00007 -0.00017 -0.00009 -0.00007 -0.00016 -0.00009 -0.00049 -0.00056 -0.00047 -0.00042 -0.00049 -0.00040 -0.00046 -0.00052 -0.00043 0.00011 0.00013 0.00009 0.00010 0.00012 0.00008 0.00012 0.00015 0.00010 0.00012 0.00010 0.00009 0.00011 0.00009 0.00008 0.00009 0.00007 0.00006 3.57792 3.55098 2.80286 2.66659 2.37407 2.37296 2.60234 1.92497 1.92631 2.60446 1.91933 1.92177 2.94595 2.93865 2.93922 2.93072 2.92352 2.09605 2.09402 2.09022 2.08549 2.08418 2.09001 2.08714 2.08932 2.08908 2.92022 2.09115 2.09325 2.09174 2.08907 2.09116 1.72242 2.03124 2.12678 2.06685 2.08944 2.07116 2.10167 2.11011 1.96614 1.94279 1.90425 1.82044 1.92031 1.90826 2.04647 1.87771 1.87394 1.90117 1.89550 1.86070 1.99102 1.82159 1.83802 1.96752 1.93175 1.90608 1.93585 1.83582 1.88964 1.94517 1.93598 1.91817 1.92997 1.94611 1.92543 1.88396 1.88195 1.89459 1.94409 1.92894 1.91734 1.90143 1.90018 1.87011 1.93982 1.94393 1.93469 1.88316 1.87863 1.88096 2.16495 1.94447 2.17374 2.18543 1.89937 2.19838 -2.05551 0.09928 2.10605 -0.01554 3.13307 -1.93842 2.23952 0.18953 -0.02075 3.12586 -0.00415 -3.13868 3.12091 -0.01362 3.12658 -0.00995 0.00876 -3.12777 1.08538 -1.06305 -3.05996 -0.95239 -3.10082 1.18545 -3.05984 1.07491 -0.92200 1.06501 -1.00862 3.13397 -3.10887 1.10069 -1.03991 -1.06391 -3.13753 1.00506 -1.00344 1.03574 -3.10407 -3.12825 -1.08907 1.05430 1.10166 3.14083 -0.99898 1.02910 3.12536 -1.05121 -3.08883 -0.99258 1.11404 -1.09935 0.99691 3.10353 -3.08706 -0.97074 1.08924 -0.95066 1.16566 -3.05754 1.06941 -3.09745 -1.03747 -1.02770 -3.12816 1.06083 3.12319 1.02273 -1.07146 1.08922 -1.01124 -3.10544 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000016 0.008014 0.001172 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.851791e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 9 14 10 15 14 15 14 30 31 15 32 33 8 9 10 11 12 16 17 18 19 20 21 22 23 24 13 25 26 27 28 29 1.8933 1.879 1.4833 1.4111 1.2563 1.2557 1.3771 1.0187 1.0194 1.3782 1.0157 1.017 1.5589 1.5551 1.5554 1.5509 1.5471 1.1092 1.1081 1.1061 1.1036 1.1029 1.106 1.1045 1.1056 1.1055 1.5453 1.1066 1.1077 1.1069 1.1055 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 10 14 14 30 15 15 32 8 8 8 9 9 10 7 7 7 12 12 16 1 1 1 7 7 18 2 2 2 7 7 20 7 7 7 22 22 23 8 8 8 13 13 25 12 12 12 27 27 28 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 14 15 30 31 31 32 33 33 9 10 11 10 11 11 12 16 17 16 17 17 7 18 19 18 19 19 7 20 21 20 21 21 22 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 3 5 5 4 6 6 98.6913 116.3855 121.8562 118.4213 119.7156 118.6692 120.4177 120.8989 112.6494 111.3161 109.1042 104.3053 110.0249 109.3354 117.2542 107.5863 107.3688 108.927 108.6058 106.6095 114.0736 104.3698 105.3131 112.7302 110.6811 109.2118 110.9048 105.1962 108.2683 111.4471 110.9332 109.8959 110.5782 111.504 110.3205 107.946 107.8285 108.5472 111.3885 110.5206 109.8581 108.9422 108.8701 107.1503 111.1439 111.3772 110.8508 107.8973 107.6379 107.7706 124.0447 111.4103 124.5437 125.2188 108.8225 125.958 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 14 9 9 15 15 15 10 10 30 30 31 31 32 32 33 33 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 16 16 16 17 17 17 8 8 8 25 25 25 26 26 1 1 1 1 1 2 2 2 2 2 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 9 9 9 14 14 10 10 10 15 15 14 14 14 14 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 7 18 19 3 5 7 20 21 4 6 1 3 1 3 2 4 2 4 12 16 17 12 16 17 12 16 17 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 22 23 24 22 23 24 22 23 24 13 25 26 13 25 26 13 25 26 27 28 29 27 28 29 27 28 -117.7719 5.6863 120.6689 -0.8748 179.532 -111.238 128.1424 10.6892 -1.1761 179.1155 -0.2304 -179.8212 178.8145 -0.7762 179.1414 -0.5642 0.5002 -179.2055 62.1981 -60.897 -175.311 -54.5597 -177.6548 67.9312 -175.3089 61.596 -52.8179 61.0184 -57.7895 179.5619 -178.1246 63.0675 -59.5811 -60.9557 -179.7636 57.5878 -57.4889 59.3524 -177.8453 -179.2311 -62.3898 60.4125 63.1244 179.9656 -57.2321 58.9917 179.1019 -60.2027 -176.9528 -56.8427 63.8528 -62.9618 57.1484 177.8438 -176.8817 -55.6271 62.4038 -54.4742 66.7804 -175.1887 61.2658 -177.4796 -59.4488 -58.8901 -179.2364 60.7759 178.9391 58.5928 -61.395 62.4023 -57.944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1728999999999 AuxInfo=1/0/N:13,11,12,8,10,9,15,14,7,6,5,4,3,2,1/CRV:7.3,8.3,12.1,13.1/rA:33SOO1O1NNCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s12;s1s3s5;s2s4s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.346242 0.000000 2.646016 6.529012 0.000000 6.884232 2.302048 7.298043 0.000000 2.571475 7.776823 2.307454 9.022151 0.000000 7.597875 2.255300 8.690424 2.299384 10.028727 0.000000 2.875947 2.474340 4.425097 4.250346 5.355372 4.722585 0.000000 3.348993 2.922195 5.207819 4.906306 5.790730 4.922794 1.559137 0.000000 1.824324 3.810679 2.870548 5.103037 3.996005 6.049866 1.555859 2.600234 0.000000 4.226568 1.423148 5.134069 2.709964 6.523765 3.565529 1.553917 2.535364 2.528577 0.000000 3.291568 2.939773 5.196131 4.889141 5.768695 4.950512 1.547547 2.509218 2.537966 2.512525 0.000000 4.004496 3.526696 5.306764 5.016586 6.092039 5.290042 2.618889 1.533190 3.185362 3.076002 3.926267 0.000000 5.080577 4.550376 6.560706 6.087387 7.028030 5.943967 3.947532 2.520502 4.597553 4.433274 5.019583 1.522354 0.000000 1.753569 6.549908 1.224277 7.680084 1.371164 8.786868 4.204287 4.813451 2.739915 5.243837 4.789304 5.099215 6.223796 0.000000 6.558601 1.368061 7.417856 1.226440 8.891582 1.373050 3.734549 4.196492 4.896372 2.367904 4.202356 4.513863 5.456190 7.605510 0.000000 2.946118 3.920021 5.178648 5.971388 5.309098 5.899130 2.189221 1.097464 2.857795 3.492401 2.736182 2.152156 2.746533 4.543695 5.236658 0.000000 4.317179 2.591338 6.256307 4.757849 6.812670 4.279133 2.178875 1.098828 3.532727 2.776294 2.677246 2.146875 2.688260 5.857112 3.832983 1.743133 0.000000 2.399787 4.068069 2.662436 5.045825 4.132173 6.219411 2.178710 2.862306 1.095828 2.734911 3.486138 2.876725 4.319332 2.829359 5.000510 3.248372 3.861706 0.000000 2.390366 4.059953 2.761095 5.038343 4.173363 6.209824 2.176192 3.533796 1.096959 2.729195 2.762286 4.172106 5.629318 2.886068 4.991899 3.847691 4.338336 1.758770 0.000000 4.495277 2.067300 4.996814 2.639431 6.587845 3.892281 2.196400 2.833940 2.750069 1.096313 3.479444 2.789476 4.178068 5.271279 2.625417 3.838412 3.223260 2.499563 3.041317 0.000000 4.470578 2.051201 5.055233 2.668237 6.601994 3.884515 2.172925 3.486195 2.742822 1.098543 2.719605 4.101259 5.505579 5.294958 2.629302 4.326706 3.753347 3.061309 2.484127 1.764058 0.000000 4.316621 2.590001 6.254634 4.690461 6.827476 4.276703 2.199676 2.767586 3.504705 2.737132 1.095839 4.199657 5.105947 5.861853 3.799431 3.105011 2.475906 4.341191 3.750180 3.770279 3.035779 0.000000 3.578668 3.340552 5.098336 4.912659 5.826026 5.236662 2.193691 3.482099 2.751463 2.783630 1.095945 4.783016 5.996556 4.820196 4.405623 3.745984 3.705145 3.747513 2.522758 3.773863 2.535004 1.767455 0.000000 2.930446 3.928065 5.216059 5.958515 5.332811 5.906275 2.205056 2.751859 2.844898 3.488376 1.094859 4.224936 5.147128 4.567991 5.235234 2.522389 2.994731 3.850593 3.195363 4.355135 3.750655 1.758065 1.771051 0.000000 3.512675 4.280683 4.489070 5.568477 5.284940 6.171940 2.903850 2.171349 2.892522 3.503566 4.302788 1.094754 2.143802 4.324445 5.246661 2.494990 3.060615 2.334752 3.903925 3.078354 4.382308 4.808508 5.046370 4.503280 0.000000 4.710737 3.059978 5.657809 4.163388 6.781791 4.607827 2.861558 2.179544 3.519312 2.720789 4.247456 1.093852 2.128469 5.664507 3.786087 3.070896 2.534609 3.078347 4.335866 2.168865 3.745631 4.417066 4.985059 4.782135 1.765650 0.000000 5.786206 4.317214 7.415531 5.913760 7.911262 5.383410 4.230647 2.783868 5.179710 4.547796 5.113135 2.170809 1.094683 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 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 0.74100 1.22742 0.97664 1.00864 1.07573 0.82081 1.79020 1.80644 1.80179 0.21138 0.20957 0.21006 0.60476 0.80330 0.74657 0.31219 0.80859 0.66217 1.13221 0.85948 0.93973 0.86324 0.98412 1.26215 1.23440 0.14254 0.43781 0.41469 1.13247 0.85924 0.97357 0.83140 1.27981 1.06080 1.06275 0.41009 0.32328 0.25600 1.13246 0.85926 0.97131 0.83598 1.29530 1.06078 1.05398 0.44048 0.33047 0.27960 1.15909 0.83133 0.82372 0.70986 0.96118 1.13796 1.05777 0.18468 0.43540 0.31240 1.15905 0.83139 0.82257 0.70359 0.96530 1.13121 1.06822 0.19246 0.42328 0.32503 1.17438 0.81394 0.72069 0.51875 0.82932 0.87212 0.86222 -0.03290 0.00743 -0.05780 1.17428 0.81415 0.72225 0.64180 0.93259 0.85253 0.88330 0.17290 0.06532 0.11531 1.17426 0.81411 0.71289 0.83440 0.81562 0.93813 0.92263 0.07349 0.27420 0.21823 1.17432 0.81412 0.74207 0.62694 0.73606 0.95017 0.93017 0.00759 0.19908 0.15579 1.17422 0.81422 0.72317 0.70823 0.93573 0.91647 0.86955 0.23000 0.22259 0.14595 1.17423 0.81424 0.72460 0.60418 0.92718 0.87089 0.88454 0.21276 0.06364 0.13553 1.17422 0.81432 0.72595 0.67780 0.92217 0.87653 0.92367 0.22406 0.13526 0.22804 1.17444 0.81430 0.79725 0.29490 0.88502 0.81060 0.85567 0.11371 0.15676 0.11991 1.17445 0.81437 0.80121 0.10688 0.83672 0.82120 0.84202 0.09837 0.12610 0.10768 0.51730 0.27372 0.51581 0.27455 0.51158 0.19041 0.51164 0.19661 0.51784 0.24393 0.51751 0.25280 0.51301 0.25069 0.51500 0.27274 0.51415 0.25793 0.52052 0.26147 0.52220 0.25759 0.51546 0.27450 0.51585 0.26409 0.51550 0.27210 0.49244 0.17556 0.48828 0.17027 0.48898 0.17037 0.49130 0.18187 0.4289 2.7670 3.5756 4.5415 -64.5332 -105.3768 -104.8734 -1.5146 -2.4702 -5.5583 27.0613 -13.7824 -13.2789 -1.5146 -2.4702 -5.5583 -5.1579 -18.6341 -14.1701 -16.9880 29.0703 60.7106 -22.7210 8.9480 4.1704 4.2063 -2743.1722 -1301.1256 -610.2972 2.1031 -93.3886 3.6521 -3.6662 -49.7023 3.4644 -1131.4615 -974.6261 -326.7542 -28.6369 -23.4301 -1.0810 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 0 216.1728999999999 AuxInfo=1/0/N:13,11,12,8,10,9,15,14,7,6,5,4,3,2,1/CRV:7.3,8.3,12.1,13.1/rA:33SOO1O1NNCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s12;s1s3s5;s2s4s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.395935 0.000000 2.784269 6.090847 0.000000 6.320948 2.368933 7.534584 0.000000 2.704866 7.556368 2.331679 8.835838 0.000000 7.382354 2.268405 8.343042 2.347059 9.680887 0.000000 2.899106 2.503108 4.068640 3.814538 5.174901 4.541108 0.000000 3.349538 2.982513 3.997188 4.894474 5.015600 4.923837 1.558927 0.000000 1.893310 3.802792 2.986356 4.755508 4.130682 5.906143 1.555068 2.591446 0.000000 4.221448 1.483254 4.855450 2.810927 6.390984 3.641227 1.555363 2.571425 2.456146 0.000000 3.291855 2.996390 5.253461 3.570677 5.851517 4.413845 1.550880 2.533388 2.544633 2.534110 0.000000 4.062779 3.560572 3.565808 5.732270 5.050941 5.599295 2.651885 1.547054 3.213278 3.115214 3.969498 0.000000 5.029176 4.720704 4.349489 6.999796 5.471807 6.474588 3.993883 2.554421 4.592819 4.561561 5.078821 1.545310 0.000000 1.879019 6.301639 1.256307 7.593176 1.377102 8.476373 3.978511 3.965470 2.861905 5.081368 4.852037 3.973394 4.692463 0.000000 6.276550 1.411120 7.283704 1.255710 8.650120 1.378208 3.484811 4.211736 4.707540 2.460009 3.448310 4.956035 6.085075 7.407297 0.000000 2.870930 3.998732 3.836686 5.716703 4.339539 5.819564 2.169200 1.109183 2.813547 3.511110 2.749417 2.176432 2.742186 3.511688 5.123466 0.000000 4.301928 2.673594 5.092819 4.665270 6.028906 4.239503 2.165529 1.108105 3.520856 2.845004 2.672045 2.171447 2.791495 5.043578 3.797374 1.777877 0.000000 2.418166 4.125226 2.246856 5.323686 3.951405 6.353033 2.229553 2.866478 1.106093 2.742439 3.529137 2.910928 4.302811 2.578455 5.183358 3.188246 3.885431 0.000000 2.430258 4.076572 3.712293 4.461761 4.764232 6.013924 2.201893 3.547452 1.103592 2.680779 2.776047 4.221910 5.654816 3.562929 4.705306 3.814249 4.348985 1.801308 0.000000 4.524251 2.067384 4.484974 3.615471 6.331990 4.235837 2.211342 2.832004 2.716552 1.102912 3.508738 2.783495 4.257373 4.977867 3.185943 3.824488 3.249301 2.536655 3.056181 0.000000 4.481503 2.109903 5.332390 2.297108 6.811642 3.829511 2.207154 3.537046 2.692877 1.105980 2.764697 4.155418 5.635253 5.502799 2.475671 4.353789 3.827961 3.092675 2.442274 1.808268 0.000000 4.306045 2.675556 6.114053 3.285243 6.756560 3.638441 2.197542 2.769263 3.511371 2.804607 1.104466 4.214107 5.161339 5.775686 2.941291 3.108370 2.440578 4.390384 3.783206 3.817294 3.139274 0.000000 3.625148 3.353752 5.704950 3.182580 6.313967 4.568946 2.210147 3.513029 2.782493 2.771412 1.105630 4.834115 6.065218 5.298523 3.459871 3.769127 3.702362 3.816541 2.556115 3.797281 2.541072 1.787393 0.000000 2.860499 4.008615 5.172812 4.637613 5.324743 5.379044 2.195020 2.775777 2.821692 3.502971 1.105488 4.265109 5.176565 4.533163 4.512309 2.529070 3.004092 3.838538 3.164018 4.369305 3.778404 1.785945 1.795018 0.000000 3.613948 4.222344 2.532880 6.198874 4.272055 6.400498 2.896436 2.195025 2.877428 3.415256 4.331411 1.106586 2.173179 3.141812 5.590642 2.565801 3.096594 2.270027 3.886476 2.927364 4.306066 4.814524 5.070028 4.552187 0.000000 4.855653 3.047561 4.245933 5.301247 5.992233 5.028774 2.936545 2.187378 3.634422 2.809211 4.299825 1.107702 2.173067 4.821858 4.451367 3.094731 2.502036 3.257640 4.484908 2.245053 3.859531 4.414681 5.054333 4.832572 1.781696 0.000000 5.715256 4.590637 5.380456 6.898270 6.399348 6.027261 4.303884 2.810347 5.204191 4.775000 5.178869 2.201636 1.106898 5.632179 5.863881 3.075546 2.591805 5.070315 6.223745 4.602756 5.876077 5.024175 6.210945 5.318198 3.103144 2.542622 0.000000 5.773092 5.394348 4.566534 7.710760 5.874388 7.145331 4.839286 3.523182 5.280912 5.212024 6.053339 2.203516 1.105491 5.132685 6.781793 3.771788 3.799570 4.787110 6.319520 4.698936 6.269240 6.164290 6.988727 6.203857 2.521255 2.516560 1.788694 0.000000 4.705752 5.444268 4.153979 7.612501 4.821744 7.216630 4.278461 2.820778 4.704682 5.154423 5.210965 2.197691 1.106592 4.276913 6.772921 2.550176 3.177930 4.493991 5.805128 4.967647 6.177721 5.386888 6.228202 5.072201 2.532020 3.100445 1.786632 1.787006 0.000000 2.746843 7.904445 3.242190 9.048518 1.018653 9.930162 5.443969 5.336650 4.471953 6.783249 5.858599 5.621800 6.011653 2.101147 8.912383 4.526973 6.277532 4.526739 5.028033 6.875471 7.154164 6.760143 6.288934 5.172935 4.971423 6.608572 6.842914 6.534263 5.277036 0.000000 3.673297 8.264151 2.578383 9.651671 1.019359 10.432986 5.974461 5.698865 4.927952 7.102172 6.770514 5.494614 5.760565 2.066821 9.421342 5.065377 6.714616 4.570719 5.578014 6.915615 7.562575 7.649765 7.258032 6.285125 4.636910 6.408650 6.748991 5.989886 5.090092 1.762437 0.000000 8.178760 3.216258 9.269682 2.605848 10.563674 1.015666 5.399929 5.874088 6.722816 4.498720 5.094446 6.606874 7.475661 9.366266 2.067401 6.726573 5.176618 7.224301 6.722831 5.131127 4.512947 4.285375 5.104526 6.040065 7.394381 6.039974 6.996504 8.152160 8.199887 10.771520 11.344489 0.000000 7.532325 2.392768 8.303244 3.240993 9.659645 1.016957 4.670510 4.725392 6.114104 3.874275 4.702688 5.252794 5.930409 8.484088 2.086361 5.629702 3.917881 6.472470 6.392589 4.324033 4.315828 3.876995 5.071375 5.590739 6.157496 4.650620 5.364644 6.556081 6.718779 9.944246 10.360321 1.768222 0.000000 0.9182492 0.2529246 0.2194586 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= 187 187 187 187 187 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 41984 LenC2= 7702 LenP2D= 24652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.91D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1085.60132084029 -1085.35802619897 0.243294641316 -1085.88498137386 -0.526955174890 -1085.91476319470 -0.029781820843 -1086.03725436166 -0.122491166954 -1086.06937162719 -0.032117265536 -1086.07344250924 -0.004070882041 -1086.07382415060 -0.000381641365 -1086.07385625868 -0.000032108080 -1086.07388751070 -0.000031252023 -1086.07388500936 0.000002501343 -1086.07388813589 -0.000003126531 -1086.07388813421 0.000000001684 -1086.07388817839 -0.000000044184 -1086.07388818118 -0.000000002792 -1086.07388818124 -0.000000000052 -1086.07388818123 0.000000000006 -1086.07388818 17 1.082629976339e+03 -4.887183581342e+03 1.552140404091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739650. IVT= 134240 IEndB= 134240 NGot= 2818572288 MDV= 2639539979 LenX= 2639539979 LenY= 2639501902 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68757348e-01 1.08862044e+00 1.40675135e+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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021500948 0.030014706 0.043417068 -0.001322561 0.023567416 0.027808647 -0.007806747 -0.028900601 -0.042496022 0.004607106 -0.027728643 -0.036884762 0.016566335 0.003736512 0.004559053 -0.008946853 0.008927335 0.012035600 -0.005030348 0.011801868 0.018352493 0.001149751 -0.002799568 -0.004845177 -0.027737734 -0.010066347 -0.017070522 0.033434337 -0.015751418 -0.013214458 -0.001002989 -0.001105104 0.000951814 0.000563401 -0.000503311 0.004000901 0.001028715 0.003904050 -0.002843420 0.025262058 0.007335512 0.009030446 -0.022928586 0.010386652 0.014098170 0.007390156 0.000913411 0.003330482 -0.006101334 -0.002026982 0.002421312 0.002579965 0.001272326 -0.005411025 0.000343938 -0.005091546 -0.000271889 0.000522451 0.001287751 -0.006490848 0.001722424 -0.007046057 -0.001633902 -0.005964004 0.001643788 -0.000218122 0.001521543 -0.007110459 0.000547650 0.006346623 0.002657277 0.001964000 0.006721238 -0.002404106 -0.004600094 -0.004928105 -0.005515955 -0.004613223 -0.006133721 0.002037106 0.003488091 -0.000431254 0.005382265 -0.005518344 0.004556785 0.004295833 0.004304688 -0.000015550 0.002542865 0.003775980 -0.000333118 -0.003634023 -0.005263754 0.002524024 -0.003917970 -0.005181895 0.003343003 0.001895416 0.002471062 0.043417068 0.012633912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1086.09562480543 -1086.09566328136 -0.000038475928 -1086.09566322192 0.000000059433 -1086.09566352008 -0.000000298154 -1086.09566357377 -0.000000053692 -1086.09566359693 -0.000000023162 -1086.09566359726 -0.000000000335 -1086.09566359732 -0.000000000060 -1086.09566359735 -0.000000000025 -1086.09566360 9 1.081699922981e+03 -4.905426419986e+03 1.562111460838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739650. IVT= 134240 IEndB= 134240 NGot= 2818572288 MDV= 2639539979 LenX= 2639539979 LenY= 2639501902 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.091570 -18.794975 -18.760772 -18.743509 -14.041116 -14.026968 -10.047362 -10.033008 -9.945525 -9.925488 -9.919836 -9.880081 -9.877427 -9.876813 -9.872947 -7.692895 -5.715851 -5.710964 -5.702768 -1.001553 -0.971637 -0.922788 -0.849737 -0.837624 -0.758999 -0.701713 -0.681353 -0.634346 -0.609643 -0.599957 -0.558516 -0.537725 -0.521407 -0.511063 -0.500581 -0.471002 -0.461558 -0.430154 -0.426832 -0.404054 -0.399852 -0.389315 -0.380404 -0.377902 -0.372386 -0.364040 -0.355028 -0.337621 -0.327217 -0.320939 -0.318109 -0.300225 -0.298559 -0.292477 -0.276903 -0.269616 -0.264299 -0.248102 -0.239488 -0.236165 -0.229668 -0.227824 -0.211038 -0.028426 -0.010774 -0.003579 0.005758 0.045572 0.063275 0.086188 0.095445 0.098453 0.104620 0.106821 0.118547 0.123175 0.127549 0.140513 0.144764 0.149364 0.154825 0.164138 0.168637 0.173174 0.184378 0.190893 0.198851 0.202362 0.208626 0.225723 0.233410 0.237316 0.240603 0.242754 0.245112 0.250713 0.261696 0.270130 0.276575 0.293226 0.307722 0.316157 0.322070 0.333521 0.338461 0.357464 0.360128 0.374796 0.385188 0.386047 0.398379 0.417978 0.428382 0.434492 0.436881 0.445014 0.460681 0.467889 0.479626 0.491947 0.501735 0.511701 0.516684 0.530625 0.535349 0.550552 0.581195 0.585294 0.594400 0.618123 0.627577 0.639275 0.681944 0.712687 0.740956 0.762617 0.769219 0.772060 0.795571 0.804365 0.817084 0.828258 0.868390 0.877495 0.907849 0.913840 0.925245 0.927662 0.945782 0.989065 0.997267 1.019157 1.038405 1.054518 1.078917 1.091287 1.100306 1.105350 1.133224 1.152787 1.183180 1.192239 1.210461 1.214560 1.233827 1.260799 1.278410 1.319896 1.331033 1.345469 1.393668 1.471697 1.650805 1.663182 1.775392 5.149772 5.151536 5.245072 7.434762 22.346619 22.363411 22.471514 22.576934 22.612994 22.654682 22.661240 22.684293 22.696743 31.426077 31.438603 41.518766 41.523030 41.540834 191.681683 121.096070 29.116342 29.117464 29.117711 22.046187 22.046212 15.960503 15.959799 15.957902 15.956281 15.959918 15.957489 15.958110 15.955990 15.957663 18.392277 17.452577 17.460435 17.471854 2.421997 2.550905 2.771505 2.126113 2.075353 1.461459 1.851921 1.487801 1.605503 1.584570 1.376217 1.787687 1.802098 1.337053 1.474427 1.552307 1.394571 1.614277 1.197581 1.365621 1.230020 1.788118 1.829396 1.581047 1.504808 1.673505 1.307489 1.562717 1.080704 1.336548 1.408778 1.107641 1.294700 1.839741 1.683502 1.405342 1.188855 1.412423 1.988882 2.211237 1.932285 2.354116 2.423694 1.924663 2.244549 2.010641 2.405552 2.403964 1.679473 1.573393 1.523813 1.068442 1.454476 1.372818 1.287670 1.318157 1.205148 1.472588 1.900284 1.399625 1.285608 1.222973 1.203979 1.124833 1.025563 1.057710 1.333683 1.120668 1.201632 1.335547 1.681376 1.380421 1.515116 1.575354 1.488829 1.482520 1.363566 1.421583 2.000462 1.388389 1.332986 1.698364 1.593567 1.459634 1.524533 1.674411 1.569542 1.600500 1.844665 1.862088 1.919473 2.101328 2.513476 2.543363 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 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 0.74106 1.22733 0.97802 1.00781 1.07784 0.85400 1.79263 1.80569 1.79679 0.21175 0.21013 0.21143 0.62504 0.78698 0.67374 0.46153 0.82466 0.60590 1.13236 0.85937 0.94528 0.89504 1.00319 1.17250 1.24959 0.21675 0.38619 0.44052 1.13253 0.85918 0.97557 0.85194 1.22503 1.10945 1.04114 0.41284 0.39797 0.22099 1.13252 0.85920 0.97319 0.85007 1.25933 1.02527 1.09994 0.44317 0.22987 0.41112 1.15911 0.83134 0.82497 0.71160 0.98943 1.15110 1.00501 0.22116 0.46391 0.22989 1.15907 0.83139 0.82300 0.70928 0.98670 0.99185 1.17905 0.22642 0.20798 0.50348 1.17441 0.81399 0.72807 0.47698 0.83131 0.87090 0.85748 -0.05146 -0.02750 -0.05028 1.17431 0.81417 0.72211 0.64661 0.92624 0.84703 0.88112 0.16881 0.06018 0.11759 1.17437 0.81406 0.71318 0.85179 0.80289 0.93266 0.89508 0.10415 0.28700 0.21079 1.17443 0.81405 0.74127 0.66774 0.71302 0.93733 0.92921 0.03128 0.19852 0.17886 1.17424 0.81424 0.72206 0.72230 0.92356 0.91855 0.86659 0.21603 0.22200 0.14938 1.17427 0.81425 0.72100 0.63203 0.92829 0.85847 0.87581 0.19948 0.06515 0.13879 1.17427 0.81434 0.72451 0.69144 0.91407 0.86762 0.91530 0.22883 0.14152 0.23043 1.17463 0.81433 0.79177 0.35253 0.83948 0.76697 0.85519 0.10336 0.18315 0.09151 1.17457 0.81439 0.80373 0.13114 0.82268 0.85259 0.77751 0.09334 0.08523 0.14738 0.51073 0.29038 0.51271 0.28759 0.50097 0.18801 0.51090 0.21453 0.51641 0.25088 0.50747 0.24444 0.51083 0.26406 0.50987 0.26840 0.50941 0.26626 0.51297 0.24401 0.51677 0.27149 0.51112 0.28470 0.51141 0.27168 0.51105 0.27935 0.48810 0.17453 0.48572 0.17286 0.48816 0.17163 0.48745 0.17595 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 S O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.107699 -0.300793 -0.226641 -0.283679 -0.587515 -0.618225 0.376112 -0.358170 -0.785980 -0.385702 -0.728944 -0.407536 -0.702323 0.027094 0.297451 0.198883 0.199691 0.311016 0.274570 0.232717 0.248090 0.225111 0.221725 0.224327 0.243024 0.211738 0.204174 0.216909 0.209593 0.337366 0.341419 0.340208 0.336590 0.00000 3.57049055e-01 1.06422830e+00 6.18339487e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9075 2.7050 1.5717 3.2574 -64.1109 -106.5543 -102.3145 -4.7615 4.5031 3.2883 26.8823 -15.5611 -11.3213 -4.7615 4.5031 3.2883 -6.1655 0.4585 -47.3773 10.2703 67.0437 38.0288 -22.0917 -5.0450 -24.0295 -0.6552 -2645.5701 -1359.3697 -606.8874 -177.2822 60.5520 -374.2718 176.2891 124.2391 167.3247 -1035.7405 -841.9235 -313.8201 71.7673 33.2224 -91.5304 0 -1086.0956636 9.189E-9 1.219E-5 19.9863617,-11.5692772,-8.4170846,-3.5400234,3.3479349,2.4447899 C01 [X(C9H18N2O3S1)] 0.3570491 1.0642283 0.6183395 @ -0.000007593 -0.000015246 0.000040761 0.000036792 -0.000025473 -0.000018382 -0.000002682 -0.000005922 0.000016342 0.000026940 -0.000010243 0.000026817 -0.000004412 0.000000836 0.000009634 -0.000014127 0.000001535 0.000000816 0.000002394 -0.000010809 0.000011561 -0.000007138 0.000003617 -0.000000565 -0.000010070 0.000005046 0.000004249 -0.000034025 0.000021849 -0.000007213 -0.000023936 0.000005466 -0.000014167 0.000001839 0.000000764 -0.000010555 0.000002388 0.000001856 -0.000012191 0.000029694 0.000016260 -0.000035962 0.000019810 0.000026991 -0.000006185 -0.000000880 0.000000026 -0.000000744 -0.000005291 0.000002816 -0.000007291 0.000001385 -0.000004681 0.000002125 0.000003838 -0.000000200 0.000006170 -0.000000456 0.000000663 0.000004913 0.000003930 -0.000002788 0.000018313 -0.000010645 0.000003737 -0.000005464 -0.000005421 -0.000003336 0.000000866 -0.000003341 0.000004917 0.000004699 0.000000663 -0.000005846 -0.000002130 0.000001740 -0.000011254 -0.000002110 -0.000002028 -0.000000475 -0.000009258 -0.000000552 -0.000004008 -0.000007849 -0.000001135 -0.000002588 -0.000007450 -0.000002199 0.000006824 0.000006365 0.000001610 0.000002616 0.000005138 0.000001518 -0.000001101 -0.000003348 0.000001390 -0.000001851 -0.000007906 216.1728999999999 AuxInfo=1/0/N:13,11,12,8,10,9,15,14,7,6,5,4,3,2,1/CRV:7.3,8.3,12.1,13.1/rA:33SOO1O1NNCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s12;s1s3s5;s2s4s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000121354 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H18N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1728999999999 0 1 AuxInfo=1/0/N:13,11,12,8,10,9,15,14,7,6,5,4,3,2,1/CRV:7.3,8.3,12.1,13.1/rA:33SOO1O1NNCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s12;s1s3s5;s2s4s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26943.inp" -scrdir="/scratch/" chk=000121354-Freq.chk nprocshared=8 mem=21GB #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 000121354 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 32 16 16 16 14 14 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 31.9720718 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 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 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000262 0.000066 0.082379 0.030101 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.340010e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1175.5193889706 194 444 194 63 63 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 33 33 33 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 0 216.1728999999999 AuxInfo=1/0/N:13,11,12,8,10,9,15,14,7,6,5,4,3,2,1/CRV:7.3,8.3,12.1,13.1/rA:33SOO1O1NNCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s12;s1s3s5;s2s4s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.395934 0.000000 2.784270 6.090847 0.000000 6.320948 2.368933 7.534584 0.000000 2.704866 7.556368 2.331679 8.835837 0.000000 7.382354 2.268406 8.343043 2.347059 9.680887 0.000000 2.899106 2.503107 4.068641 3.814538 5.174900 4.541109 0.000000 3.349538 2.982513 3.997189 4.894474 5.015599 4.923837 1.558927 0.000000 1.893310 3.802792 2.986357 4.755508 4.130682 5.906143 1.555069 2.591446 0.000000 4.221447 1.483254 4.855450 2.810927 6.390984 3.641227 1.555363 2.571425 2.456146 0.000000 3.291855 2.996390 5.253461 3.570677 5.851517 4.413845 1.550880 2.533387 2.544633 2.534110 0.000000 4.062780 3.560572 3.565808 5.732270 5.050941 5.599295 2.651885 1.547055 3.213278 3.115214 3.969498 0.000000 5.029176 4.720703 4.349490 6.999795 5.471806 6.474587 3.993882 2.554421 4.592819 4.561560 5.078821 1.545309 0.000000 1.879019 6.301639 1.256307 7.593176 1.377102 8.476373 3.978511 3.965470 2.861906 5.081368 4.852037 3.973394 4.692462 0.000000 6.276549 1.411120 7.283704 1.255710 8.650119 1.378209 3.484810 4.211736 4.707539 2.460008 3.448309 4.956035 6.085074 7.407296 0.000000 2.870929 3.998732 3.836685 5.716703 4.339539 5.819564 2.169199 1.109183 2.813547 3.511109 2.749417 2.176432 2.742185 3.511687 5.123466 0.000000 4.301928 2.673594 5.092819 4.665270 6.028906 4.239503 2.165528 1.108105 3.520856 2.845004 2.672044 2.171447 2.791494 5.043578 3.797374 1.777878 0.000000 2.418166 4.125225 2.246856 5.323686 3.951405 6.353033 2.229553 2.866478 1.106093 2.742439 3.529137 2.910929 4.302810 2.578455 5.183358 3.188245 3.885431 0.000000 2.430258 4.076572 3.712293 4.461761 4.764231 6.013923 2.201893 3.547451 1.103592 2.680778 2.776047 4.221910 5.654815 3.562929 4.705306 3.814248 4.348984 1.801308 0.000000 4.524251 2.067383 4.484975 3.615470 6.331990 4.235836 2.211342 2.832004 2.716553 1.102912 3.508737 2.783495 4.257373 4.977867 3.185942 3.824488 3.249301 2.536655 3.056181 0.000000 4.481502 2.109903 5.332390 2.297108 6.811641 3.829511 2.207154 3.537045 2.692876 1.105980 2.764697 4.155418 5.635252 5.502799 2.475671 4.353789 3.827960 3.092674 2.442273 1.808268 0.000000 4.306045 2.675556 6.114054 3.285243 6.756560 3.638441 2.197542 2.769263 3.511371 2.804607 1.104466 4.214107 5.161339 5.775686 2.941291 3.108371 2.440578 4.390384 3.783206 3.817294 3.139274 0.000000 3.625148 3.353752 5.704951 3.182580 6.313968 4.568946 2.210147 3.513029 2.782493 2.771412 1.105630 4.834116 6.065217 5.298524 3.459870 3.769128 3.702362 3.816541 2.556115 3.797281 2.541071 1.787393 0.000000 2.860498 4.008616 5.172812 4.637614 5.324743 5.379045 2.195020 2.775777 2.821692 3.502971 1.105489 4.265109 5.176564 4.533163 4.512309 2.529070 3.004092 3.838538 3.164019 4.369306 3.778404 1.785945 1.795019 0.000000 3.613948 4.222343 2.532881 6.198873 4.272055 6.400498 2.896436 2.195026 2.877429 3.415256 4.331411 1.106586 2.173179 3.141812 5.590642 2.565801 3.096594 2.270027 3.886476 2.927364 4.306065 4.814524 5.070028 4.552187 0.000000 4.855653 3.047561 4.245934 5.301246 5.992233 5.028774 2.936545 2.187378 3.634422 2.809211 4.299825 1.107702 2.173067 4.821857 4.451366 3.094731 2.502036 3.257640 4.484907 2.245053 3.859530 4.414681 5.054333 4.832572 1.781696 0.000000 5.715256 4.590636 5.380456 6.898270 6.399347 6.027261 4.303884 2.810347 5.204191 4.774999 5.178868 2.201635 1.106898 5.632178 5.863880 3.075546 2.591805 5.070315 6.223744 4.602756 5.876076 5.024175 6.210945 5.318198 3.103144 2.542622 0.000000 5.773092 5.394347 4.566534 7.710760 5.874388 7.145330 4.839286 3.523182 5.280912 5.212024 6.053338 2.203516 1.105491 5.132685 6.781792 3.771788 3.799570 4.787109 6.319520 4.698936 6.269239 6.164290 6.988728 6.203857 2.521256 2.516560 1.788694 0.000000 4.705753 5.444268 4.153980 7.612501 4.821745 7.216630 4.278461 2.820779 4.704682 5.154423 5.210965 2.197691 1.106592 4.276913 6.772920 2.550177 3.177930 4.493991 5.805128 4.967647 6.177721 5.386889 6.228203 5.072201 2.532021 3.100445 1.786631 1.787005 0.000000 2.746844 7.904444 3.242190 9.048518 1.018654 9.930162 5.443969 5.336650 4.471953 6.783249 5.858599 5.621800 6.011653 2.101147 8.912383 4.526972 6.277532 4.526739 5.028033 6.875471 7.154164 6.760143 6.288934 5.172935 4.971423 6.608572 6.842914 6.534263 5.277036 0.000000 3.673298 8.264150 2.578382 9.651671 1.019359 10.432985 5.974460 5.698864 4.927952 7.102172 6.770514 5.494613 5.760565 2.066821 9.421341 5.065376 6.714615 4.570719 5.578014 6.915615 7.562575 7.649765 7.258032 6.285125 4.636910 6.408650 6.748990 5.989885 5.090092 1.762436 0.000000 8.178760 3.216258 9.269683 2.605848 10.563674 1.015667 5.399930 5.874088 6.722816 4.498721 5.094446 6.606874 7.475660 9.366266 2.067402 6.726573 5.176618 7.224302 6.722831 5.131126 4.512948 4.285375 5.104526 6.040066 7.394382 6.039974 6.996504 8.152160 8.199888 10.771520 11.344489 0.000000 7.532325 2.392768 8.303245 3.240992 9.659645 1.016957 4.670510 4.725392 6.114104 3.874275 4.702688 5.252794 5.930409 8.484088 2.086361 5.629702 3.917881 6.472470 6.392588 4.324032 4.315828 3.876995 5.071375 5.590739 6.157496 4.650620 5.364644 6.556081 6.718779 9.944246 10.360321 1.768222 0.000000 C9H18N2O3S 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 0 216.1728999999999 AuxInfo=1/0/N:13,11,12,8,10,9,15,14,7,6,5,4,3,2,1/CRV:7.3,8.3,12.1,13.1/rA:33SOO1O1NNCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s7;s8;s12;s1s3s5;s2s4s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9182492 0.2529246 0.2194587 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= 41984 LenC2= 7702 LenP2D= 24652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.91D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1085.63601477559 -1085.25656908302 0.379445692564 -1085.86230814903 -0.605739066008 -1085.97067850891 -0.108370359883 -1086.03625992849 -0.065581419580 -1086.08915901038 -0.052899081888 -1086.09493836063 -0.005779350247 -1086.09557383880 -0.000635478172 -1086.09566148351 -0.000087644711 -1086.09566755022 -0.000006066704 -1086.09571073584 -0.000043185627 -1086.09570994495 0.000000790898 -1086.09571111411 -0.000001169163 -1086.09571112734 -0.000000013231 -1086.09571117628 -0.000000048945 -1086.09571117699 -0.000000000706 -1086.09571117706 -0.000000000070 -1086.09571117707 -0.000000000007 -1086.09571117707 -0.000000000005 -1086.09571118 19 1.081699792067e+03 -4.905426317761e+03 1.562111425546e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739974. IVT= 134564 IEndB= 134564 NGot= 2818572288 MDV= 2639539655 LenX= 2639539655 LenY= 2639501578 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615123. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.25D-15 1.00D-09 XBig12= 1.95D+02 4.62D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.25D-15 1.00D-09 XBig12= 1.18D+02 3.17D+00. 99 vectors produced by pass 2 Test12= 8.25D-15 1.00D-09 XBig12= 4.37D-01 7.38D-02. 99 vectors produced by pass 3 Test12= 8.25D-15 1.00D-09 XBig12= 1.73D-04 1.18D-03. 54 vectors produced by pass 4 Test12= 8.25D-15 1.00D-09 XBig12= 1.93D-08 1.69D-05. 4 vectors produced by pass 5 Test12= 8.25D-15 1.00D-09 XBig12= 1.90D-12 1.36D-07. 2 vectors produced by pass 6 Test12= 8.25D-15 1.00D-09 XBig12= 4.46D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 456 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.088 6.434 127.459 -1.493 -5.875 107.737 268.622 14.890 228.807 -0.036 -25.658 209.065 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1448.600S 2017-08-28T03:14:09.000+02:00 -88.09159 -18.79497 -18.76078 -18.74349 -14.04112 -14.02696 -10.04735 -10.03303 -9.94552 -9.92549 -9.91983 -9.88008 -9.87743 -9.87681 -9.87295 -7.69291 -5.71587 -5.71098 -5.70279 -1.00154 -0.97165 -0.92278 -0.84974 -0.83762 -0.75900 -0.70172 -0.68135 -0.63434 -0.60965 -0.59995 -0.55852 -0.53772 -0.52141 -0.51106 -0.50058 -0.47100 -0.46155 -0.43015 -0.42683 -0.40405 -0.39985 -0.38931 -0.38041 -0.37791 -0.37238 -0.36404 -0.35503 -0.33762 -0.32722 -0.32094 -0.31811 -0.30022 -0.29856 -0.29248 -0.27690 -0.26962 -0.26430 -0.24811 -0.23948 -0.23615 -0.22967 -0.22781 -0.21106 -0.02844 -0.01078 -0.00357 0.00575 0.04558 0.06327 0.08620 0.09544 0.09846 0.10461 0.10682 0.11855 0.12319 0.12755 0.14052 0.14476 0.14937 0.15483 0.16413 0.16865 0.17318 0.18438 0.19089 0.19885 0.20236 0.20863 0.22573 0.23341 0.23732 0.24060 0.24274 0.24511 0.25069 0.26171 0.27015 0.27656 0.29320 0.30772 0.31614 0.32206 0.33352 0.33846 0.35745 0.36014 0.37478 0.38521 0.38604 0.39837 0.41797 0.42837 0.43449 0.43688 0.44501 0.46068 0.46792 0.47962 0.49195 0.50173 0.51170 0.51668 0.53062 0.53537 0.55054 0.58120 0.58530 0.59441 0.61811 0.62758 0.63928 0.68197 0.71269 0.74096 0.76260 0.76921 0.77204 0.79557 0.80435 0.81708 0.82825 0.86839 0.87749 0.90785 0.91383 0.92524 0.92766 0.94577 0.98907 0.99726 1.01917 1.03839 1.05451 1.07891 1.09129 1.10031 1.10536 1.13323 1.15278 1.18318 1.19224 1.21046 1.21456 1.23383 1.26079 1.27839 1.31988 1.33102 1.34546 1.39370 1.47169 1.65077 1.66318 1.77542 5.14977 5.15152 5.24505 7.43474 22.34662 22.36341 22.47152 22.57694 22.61300 22.65468 22.66124 22.68429 22.69674 31.42607 31.43861 41.51876 41.52304 41.54085 191.68166 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 S O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.107676 -0.300888 -0.226583 -0.283784 -0.587486 -0.618200 0.375938 -0.358170 -0.785827 -0.385436 -0.729005 -0.407520 -0.702422 0.026927 0.297599 0.198904 0.199698 0.311030 0.274551 0.232692 0.247978 0.225151 0.221738 0.224350 0.243031 0.211750 0.204200 0.216922 0.209618 0.337374 0.341409 0.340199 0.336585 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 S O O O N N C C C C C C C C C 0.107676 -0.300888 -0.226583 -0.283784 0.091297 0.058585 0.375938 0.040432 -0.200246 0.095234 -0.057767 0.047261 -0.071681 0.026927 0.297599 0.00000 4.98201285e-01 6.68332551e-01 9.73456741e-01 1.84087821e+02 6.43427712e+00 1.27459449e+02 -1.49330493e+00 -5.87501243e+00 1.07736521e+02 -7.2190 -0.0025 -0.0014 -0.0007 7.2467 11.3917 26.0311 37.9401 42.2716 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9662 37.8717 42.1289 47.7981 58.7826 77.9003 92.5492 94.9095 157.5759 188.0758 202.4362 221.4587 229.9448 245.8762 251.1459 268.6975 325.0111 352.7528 378.7599 398.5364 443.9256 464.2275 471.2956 478.1475 492.6550 520.4389 521.2171 551.9223 602.9354 611.2860 639.9361 695.2536 698.9345 741.0398 767.3236 806.7738 848.7115 867.2200 892.1864 923.4922 959.6057 978.3798 1012.4266 1049.3131 1057.3607 1058.2646 1068.0397 1094.5282 1138.7575 1175.2301 1200.5040 1236.5157 1251.8495 1260.0409 1290.7476 1296.0762 1300.9786 1316.0650 1319.0935 1361.9602 1371.7186 1384.9193 1394.4339 1445.8959 1453.1301 1464.4910 1471.3968 1476.2012 1478.0555 1487.1202 1488.5939 1587.4678 1599.9497 1664.0817 1689.4231 2967.8750 2970.2193 2978.8609 2982.5411 3000.7892 3011.0497 3017.5479 3040.7815 3068.4365 3070.5758 3074.9138 3077.8527 3082.2785 3084.1832 3523.2288 3559.0320 3677.2981 3717.6684 5.7371 5.0353 3.8206 5.9187 3.6791 4.4935 4.0314 2.5752 3.5328 5.2001 2.4707 4.2757 1.4321 1.1494 2.1864 3.5373 2.3641 2.2438 2.9594 3.4001 10.9155 1.5641 2.0347 2.2556 1.1788 1.1585 1.1274 2.7372 3.7271 5.6074 4.4752 6.3192 11.0590 1.1998 3.0033 4.3159 1.3916 1.8673 1.7978 1.8780 1.7516 1.5209 6.9146 2.6939 1.9541 2.0467 1.4386 2.3391 1.7456 2.0447 2.2438 1.3551 1.6038 1.9860 1.2968 1.4421 2.1944 1.2077 1.4771 1.5131 1.4003 1.2159 1.2203 1.0839 1.0767 1.0815 1.0612 1.0426 1.0439 1.0664 1.0801 1.2063 1.2276 6.1789 7.2681 1.0435 1.0511 1.0364 1.0596 1.0584 1.0578 1.0981 1.1016 1.1020 1.0992 1.1005 1.1054 1.1009 1.1039 1.0445 1.0445 1.1051 1.1057 0.0023 0.0043 0.0040 0.0080 0.0075 0.0161 0.0203 0.0137 0.0517 0.1084 0.0597 0.1236 0.0446 0.0409 0.0813 0.1505 0.1471 0.1645 0.2501 0.3182 1.2674 0.1986 0.2663 0.3038 0.1686 0.1849 0.1805 0.4913 0.7983 1.2345 1.0798 1.7997 3.1830 0.3882 1.0419 1.6551 0.5906 0.8274 0.8431 0.9436 0.9503 0.8578 4.1758 1.7476 1.2872 1.3505 0.9669 1.6510 1.3337 1.6639 1.9053 1.2207 1.4808 1.8578 1.2729 1.4273 2.1883 1.2324 1.5143 1.6536 1.5524 1.3740 1.3980 1.3352 1.3395 1.3666 1.3537 1.3386 1.3437 1.3895 1.4101 1.7911 1.8515 10.0812 12.2221 5.4153 5.4636 5.4187 5.5533 5.6153 5.6507 5.8909 6.0011 6.1129 6.1064 6.1306 6.1699 6.1623 6.1866 7.6388 7.7950 8.8045 9.0042 0.1562 1.7514 3.6589 3.0969 9.7160 5.5815 0.8653 3.6249 4.2208 4.1768 0.5766 10.1984 3.0305 0.1725 4.6042 2.8721 4.2522 6.9760 2.3324 2.1320 3.7814 3.8267 5.1376 3.2627 283.7497 161.6827 159.8271 2.9905 73.0631 10.5896 37.9910 4.6918 31.3693 27.1947 2.6801 46.5090 4.4949 3.1815 13.2478 17.9505 8.2548 5.7325 220.5931 1.5314 16.5218 10.9081 3.9958 2.7014 2.9415 2.8003 3.2652 5.2881 185.6827 198.1509 20.5339 23.4712 309.5688 28.8627 12.7423 3.3660 61.7968 9.8530 35.2980 3.3379 5.8299 16.8091 21.1544 6.4979 1.4836 11.7487 31.1548 126.3752 89.6118 281.8453 322.9085 15.9045 36.5052 17.8428 39.0383 16.3546 27.7410 11.9856 4.0481 66.1553 44.6050 30.2944 10.8984 25.2181 28.9526 67.9563 63.9916 37.9332 50.7355 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.13 0.10 -0.05 -0.01 0.04 0.01 -0.17 -0.17 0.05 -0.06 -0.15 0.06 -0.12 -0.19 -0.09 -0.15 -0.07 -0.03 0.07 0.07 -0.03 0.07 0.08 -0.02 0.06 0.09 0.00 0.08 0.04 -0.06 0.07 0.06 0.12 0.03 0.10 0.07 0.04 0.11 0.02 -0.08 -0.11 -0.02 -0.07 -0.07 -0.11 0.06 0.16 -0.08 0.12 -0.03 -0.03 0.02 0.06 -0.02 0.04 0.14 0.00 0.14 0.09 0.06 0.08 -0.02 -0.04 0.10 0.06 -0.09 0.09 0.04 -0.06 0.04 0.05 0.18 -0.01 0.20 0.21 0.03 -0.01 0.00 0.08 0.00 0.18 0.01 0.13 -0.02 0.03 0.23 0.07 -0.05 -0.14 0.07 -0.22 -0.29 -0.07 -0.21 -0.14 -0.14 -0.16 0.00 0.09 0.05 0.05 0.07 -0.02 0.00 -0.05 -0.05 -0.11 -0.12 0.09 -0.01 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