Gaussian 09 GINC-KIMIK2063 CBGUSER 000086943 EM64L-G09RevD.01 16-Jun-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 266.16379999999987 0 1 AuxInfo=1/0/N:17,15,14,16,13,12,11,10,18,9,6,5,4,3,2,7,8,1/CRV:9.3,17.1/rA:35SOOOOOOO1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s2s10;s3s11;s4s12;s9;s1s14;s5s13;s6s16;s7s8s14;s10;s11;s12;s13;s14;s9;s15;s15;s16;s2;s17;s17;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9565.inp" -scrdir="/scratch/" chk=000086943.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000086943 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 32 16 16 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 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 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 10 15 11 28 12 31 13 32 16 33 17 34 18 35 18 10 14 24 11 19 12 20 13 21 16 22 15 18 23 25 26 17 27 29 30 1.8214 1.8078 1.4309 0.972 1.4322 0.9721 1.4331 0.972 1.4332 0.9727 1.4223 0.9725 1.3555 0.9809 1.222 1.4705 1.4696 1.0192 1.5221 1.0949 1.5399 1.0969 1.5393 1.096 1.5405 1.0959 1.5217 1.4936 1.0983 1.0953 1.094 1.5275 1.0955 1.0941 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 13 16 17 18 10 10 14 1 1 1 9 9 11 2 2 2 10 10 12 3 3 3 11 11 13 4 4 4 12 12 16 9 9 9 15 15 18 1 1 1 14 14 25 5 5 5 13 13 17 6 6 6 16 16 29 7 7 8 1 2 3 4 5 6 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 15 28 31 32 33 34 35 14 24 24 9 11 19 11 19 19 10 12 20 12 20 20 11 13 21 13 21 21 12 16 22 16 22 22 15 18 23 18 23 23 14 25 26 25 26 26 13 17 27 17 27 27 16 29 30 29 30 30 8 14 14 93.2642 107.5587 107.5589 107.656 107.7138 107.0527 111.9347 106.0093 110.209 110.574 107.746 110.7673 106.3936 111.1996 109.7437 110.8314 106.746 108.7008 106.3335 113.6643 110.9135 110.1394 108.0644 107.9283 105.8676 114.566 110.375 109.6346 108.1501 107.792 108.0255 114.5335 109.3625 108.7845 108.0267 107.2493 109.5991 111.6559 111.8148 108.3822 103.615 109.4192 110.5138 112.5132 112.0369 108.6564 107.1668 108.2093 108.0375 114.8353 110.4372 107.9452 110.2158 108.9548 107.2734 111.511 109.8983 108.8798 124.2637 110.678 125.0582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 15 15 15 10 10 10 28 28 28 31 31 31 32 32 32 33 33 33 34 34 34 35 35 14 14 14 24 24 24 10 10 10 24 24 24 1 1 1 9 9 9 19 19 19 2 2 2 10 10 10 20 20 20 3 3 3 11 11 11 21 21 21 4 4 4 12 12 12 22 22 22 9 9 9 18 18 18 23 23 23 9 9 15 15 23 23 5 5 5 13 13 13 27 27 27 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 10 10 10 15 15 15 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 18 18 10 10 10 10 10 10 14 14 14 14 14 14 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 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 9 11 19 14 25 26 10 12 20 11 13 21 12 16 22 13 17 27 16 29 30 8 14 1 11 19 1 11 19 15 18 23 15 18 23 2 12 20 2 12 20 2 12 20 3 13 21 3 13 21 3 13 21 4 16 22 4 16 22 4 16 22 5 17 27 5 17 27 5 17 27 1 25 26 1 25 26 1 25 26 7 8 7 8 7 8 6 29 30 6 29 30 6 29 30 9.3424 131.174 -108.2948 17.4445 -102.7618 137.6307 167.5418 -69.4769 49.0768 -69.4638 166.1242 48.7935 75.0083 -160.6507 -43.2592 -64.4139 59.9463 176.5771 179.4418 -57.9001 59.8161 0.0082 179.902 -34.5711 -156.1342 80.8777 -154.2538 84.1831 -38.805 49.8924 170.3834 -72.1604 169.3359 -70.173 47.2832 -61.4067 178.7636 54.0212 58.3766 -61.4531 173.8045 -179.2622 60.9082 -63.8343 57.1032 177.4417 -58.2327 175.8182 -63.8433 60.4824 -59.0246 61.3139 -174.3605 64.5539 -55.6516 -178.0353 -55.86 -176.0655 61.5508 179.4224 59.217 -63.1667 175.632 55.4094 -66.919 -63.9639 175.8136 53.4852 58.7331 -61.4895 176.1821 -41.1598 76.92 -160.3047 -158.8529 -40.7732 82.0022 79.5189 -162.4014 -39.626 179.3106 -0.7966 -62.53 117.3628 61.0619 -119.0454 -59.3148 179.5409 58.7068 60.3304 -60.814 178.3519 -176.0053 62.8504 -57.9837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53729 LenC2= 9392 LenP2D= 29835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.65D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 64 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00324 0.00413 0.00459 0.00693 0.00840 0.00848 0.01046 0.01216 0.01323 0.01392 0.02257 0.02520 0.03286 0.03570 0.03907 0.04296 0.04381 0.04421 0.04546 0.04806 0.05057 0.05090 0.05437 0.05555 0.05630 0.05816 0.06017 0.06052 0.06404 0.06607 0.06819 0.07412 0.07540 0.07701 0.07734 0.08312 0.08867 0.10248 0.10634 0.10917 0.11087 0.13203 0.14452 0.15927 0.16123 0.16511 0.16733 0.17227 0.17612 0.17919 0.18307 0.19048 0.19595 0.20058 0.20840 0.21309 0.22138 0.23249 0.23736 0.24370 0.25041 0.25919 0.26265 0.27819 0.29042 0.29900 0.30549 0.31354 0.32104 0.32378 0.33702 0.33867 0.33999 0.34189 0.34222 0.34294 0.34352 0.34393 0.34485 0.34799 0.35437 0.37312 0.39549 0.40467 0.40651 0.41618 0.42293 0.44237 0.45212 0.48700 0.50556 0.50767 0.51354 0.52839 0.53052 0.54051 0.58647 0.91463 RFO step: Lambda=-5.96605986D-07. 1 2 3 0.00169223 0.00000214 0.00000000 0.00000267 0.00000223 0.00000223 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.62729 3.56800 2.77134 1.90575 2.78431 1.92572 2.80782 1.90789 2.77812 1.88404 2.80325 1.86496 2.64695 1.88070 2.35450 2.80124 2.81786 1.94166 2.91084 2.08630 2.94100 2.09919 2.93042 2.09268 2.92540 2.08578 2.97110 2.89723 2.09465 2.07034 2.07831 2.89856 2.08629 2.08990 2.09361 1.54270 1.88859 1.88006 1.79593 1.83846 1.92621 1.90898 1.96132 1.92365 1.92504 1.84415 1.97411 1.85967 1.95507 1.91752 1.90996 1.89420 1.96302 1.90796 1.93798 1.88621 1.87284 1.96622 1.82657 1.92069 1.94184 1.90513 1.90159 1.86192 1.93042 1.85314 1.94496 1.95758 1.91318 1.94524 1.94243 1.88854 1.94746 1.89490 1.84073 1.86295 1.88826 1.88913 1.93374 1.94608 1.94052 1.90896 1.91579 1.85687 1.94807 1.90219 1.92962 1.82111 1.94189 1.92533 1.91693 1.92112 1.93444 2.13597 1.91542 2.22960 -0.63842 1.50631 -2.67766 0.49833 -1.58347 2.59517 -2.45164 -0.30042 1.77804 -0.26273 -2.37484 1.86765 -0.72372 1.39426 -2.81458 -1.50734 0.63548 2.72374 3.07630 -1.14085 1.01352 -0.03860 -3.11408 0.61403 -1.54278 2.61373 -1.54075 2.58563 0.45896 -0.24287 1.94337 -2.32512 1.91113 -2.18581 -0.17112 -1.06611 3.05087 1.00121 1.01581 -1.15040 3.08313 -3.13639 0.98059 -1.06907 -1.17676 0.86816 2.96729 0.94979 2.99471 -1.18935 3.00757 -1.23069 0.86843 0.81411 -1.29459 2.83616 -1.31406 2.86042 0.70799 2.86791 0.75921 -1.39323 3.13648 1.01301 -1.12327 -1.07859 3.08112 0.94484 1.09892 -1.02455 3.12236 -0.25178 1.80029 -2.31160 -2.43522 -0.38316 1.78814 1.82669 -2.40444 -0.23314 -2.99690 0.21531 -0.81190 2.40031 1.24228 -1.82870 -0.85216 -2.93517 1.21350 1.26735 -0.81566 -2.95017 -2.89538 1.30480 -0.82971 0.00005 -0.00007 -0.00014 0.00002 -0.00006 0.00022 -0.00009 0.00001 0.00005 0.00002 0.00001 0.00001 -0.00006 0.00001 0.00011 0.00016 0.00011 0.00004 -0.00001 -0.00001 0.00015 0.00001 0.00009 0.00002 0.00005 0.00000 0.00001 0.00005 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00006 0.00008 -0.00005 -0.00003 0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00006 0.00004 0.00002 -0.00006 0.00000 0.00002 0.00005 -0.00001 0.00000 0.00005 0.00000 0.00000 0.00001 -0.00007 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00005 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00008 -0.00002 0.00000 -0.00003 -0.00004 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00002 -0.00006 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00005 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00004 0.00004 0.00002 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00006 0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00006 -0.00007 -0.00005 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00004 -0.00002 0.00001 0.00000 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00058 -0.00021 -0.00031 -0.00014 -0.00028 -0.00038 -0.00003 -0.00020 0.00009 0.00001 0.00001 0.00001 -0.00016 -0.00001 0.00004 0.00003 -0.00009 0.00006 -0.00004 -0.00008 0.00007 0.00009 -0.00009 0.00008 0.00017 -0.00001 0.00011 -0.00001 0.00006 -0.00003 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00007 -0.00014 -0.00016 0.00025 -0.00004 0.00013 -0.00007 0.00011 -0.00003 0.00014 0.00001 -0.00020 -0.00012 -0.00001 0.00013 0.00018 -0.00009 -0.00031 0.00029 0.00003 -0.00013 0.00022 0.00005 -0.00009 0.00019 -0.00008 -0.00030 0.00026 -0.00006 0.00021 -0.00010 -0.00016 0.00014 -0.00002 -0.00005 0.00029 -0.00014 0.00004 -0.00009 -0.00006 0.00018 0.00012 0.00007 -0.00012 -0.00024 0.00001 -0.00015 0.00012 -0.00016 0.00009 -0.00004 0.00011 0.00010 -0.00012 0.00010 -0.00004 -0.00007 0.00003 -0.00008 -0.00001 0.00007 0.00029 0.00016 0.00019 -0.00010 -0.00012 -0.00024 -0.00208 -0.00231 -0.00204 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-0.00064 3.62815 3.56751 2.77089 1.90552 2.78368 1.92553 2.80759 1.90774 2.77833 1.88402 2.80313 1.86496 2.64655 1.88070 2.35466 2.80122 2.81785 1.94165 2.91080 2.08616 2.94133 2.09929 2.93063 2.09281 2.92568 2.08574 2.97129 2.89728 2.09480 2.07030 2.07833 2.89846 2.08627 2.08994 2.09360 1.54291 1.88832 1.88055 1.79616 1.83838 1.92624 1.90898 1.96166 1.92394 1.92529 1.84382 1.97395 1.85955 1.95485 1.91790 1.91039 1.89389 1.96253 1.90835 1.93796 1.88637 1.87315 1.96664 1.82671 1.92080 1.94193 1.90403 1.90200 1.86211 1.93082 1.85290 1.94479 1.95767 1.91294 1.94496 1.94263 1.88832 1.94784 1.89506 1.84046 1.86349 1.88857 1.88925 1.93346 1.94567 1.94030 1.90891 1.91591 1.85657 1.94811 1.90213 1.92986 1.82105 1.94179 1.92545 1.91688 1.92110 1.93452 2.13579 1.91574 2.22937 -0.63774 1.50640 -2.67721 0.49698 -1.58495 2.59370 -2.45398 -0.30334 1.77546 -0.26470 -2.37726 1.86463 -0.72529 1.39283 -2.81623 -1.50583 0.63708 2.72551 3.07569 -1.14159 1.01291 -0.03852 -3.11273 0.61452 -1.54174 2.61410 -1.54104 2.58589 0.45854 -0.24463 1.94205 -2.32677 1.91018 -2.18632 -0.17196 -1.06647 3.05134 1.00123 1.01475 -1.15062 3.08245 -3.13680 0.98102 -1.06910 -1.17446 0.87098 2.96996 0.95133 2.99677 -1.18745 3.00948 -1.22826 0.87071 0.81407 -1.29515 2.83598 -1.31475 2.85921 0.70716 2.86826 0.75904 -1.39301 3.13530 1.01168 -1.12487 -1.07939 3.08018 0.94363 1.09794 -1.02567 3.12096 -0.24987 1.80273 -2.30994 -2.43365 -0.38105 1.78946 1.82826 -2.40233 -0.23181 -2.99391 0.21965 -0.80883 2.40473 1.24558 -1.82405 -0.85306 -2.93590 1.21270 1.26650 -0.81634 -2.95092 -2.89611 1.30423 -0.83035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000039 0.005864 0.001692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.126128e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 10 15 11 28 12 31 13 32 16 33 17 34 18 35 18 10 14 24 11 19 12 20 13 21 16 22 15 18 23 25 26 17 27 29 30 1.9195 1.8881 1.4665 1.0085 1.4734 1.019 1.4858 1.0096 1.4701 0.997 1.4834 0.9869 1.4007 0.9952 1.2459 1.4824 1.4911 1.0275 1.5404 1.104 1.5563 1.1108 1.5507 1.1074 1.5481 1.1037 1.5722 1.5331 1.1084 1.0956 1.0998 1.5339 1.104 1.1059 1.1079 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 11 12 13 16 17 18 10 10 14 1 1 1 9 9 11 2 2 2 10 10 12 3 3 3 11 11 13 4 4 4 12 12 16 9 9 9 15 15 18 1 1 1 14 14 25 5 5 5 13 13 17 6 6 6 16 16 29 7 7 8 1 2 3 4 5 6 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 15 28 31 32 33 34 35 14 24 24 9 11 19 11 19 19 10 12 20 12 20 20 11 13 21 13 21 21 12 16 22 16 22 22 15 18 23 18 23 23 14 25 26 25 26 26 13 17 27 17 27 27 16 29 30 29 30 30 8 14 14 88.3903 108.208 107.7197 102.899 105.336 110.3635 109.3764 112.3751 110.2168 110.2965 105.6621 113.1084 106.551 112.0171 109.8658 109.4326 108.5299 112.4725 109.3179 111.0383 108.0718 107.306 112.6562 104.6545 110.0476 111.259 109.1559 108.9532 106.6803 110.6047 106.1772 111.4379 112.1611 109.6174 111.4539 111.2932 108.2053 111.5814 108.5697 105.4658 106.7391 108.1893 108.2392 110.795 111.5022 111.1834 109.3751 109.7667 106.3908 111.6163 108.9874 110.5593 104.3416 111.2621 110.3135 109.8318 110.0721 110.835 122.3818 109.7454 127.7469 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 15 15 15 10 10 10 28 28 28 31 31 31 32 32 32 33 33 33 34 34 34 35 35 14 14 14 24 24 24 10 10 10 24 24 24 1 1 1 9 9 9 19 19 19 2 2 2 10 10 10 20 20 20 3 3 3 11 11 11 21 21 21 4 4 4 12 12 12 22 22 22 9 9 9 18 18 18 23 23 23 9 9 15 15 23 23 5 5 5 13 13 13 27 27 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 10 10 10 15 15 15 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 18 18 10 10 10 10 10 10 14 14 14 14 14 14 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 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 17 17 9 11 19 14 25 26 10 12 20 11 13 21 12 16 22 13 17 27 16 29 30 8 14 1 11 19 1 11 19 15 18 23 15 18 23 2 12 20 2 12 20 2 12 20 3 13 21 3 13 21 3 13 21 4 16 22 4 16 22 4 16 22 5 17 27 5 17 27 5 17 27 1 25 26 1 25 26 1 25 26 7 8 7 8 7 8 6 29 30 6 29 30 6 29 -36.579 86.305 -153.4189 28.5522 -90.7264 148.6923 -140.4686 -17.2126 101.874 -15.053 -136.0684 107.0086 -41.4659 79.8851 -161.2638 -86.364 36.4103 156.0588 176.2592 -65.3661 58.0704 -2.2114 -178.4236 35.1812 -88.395 149.7558 -88.2784 148.1454 26.2963 -13.9154 111.3471 -133.2193 109.4996 -125.2379 -9.8043 -61.0835 174.8018 57.3652 58.2013 -65.9133 176.6501 -179.7017 56.1836 -61.253 -67.4232 49.7421 170.013 54.4189 171.5843 -68.1448 172.3213 -70.5133 49.7576 46.6453 -74.1746 162.5 -75.2901 163.89 40.5646 164.3193 43.4995 -79.8259 179.707 58.0412 -64.3586 -61.7989 176.5353 54.1355 62.9636 -58.7022 178.8981 -14.4257 103.1488 -132.4449 -139.5277 -21.9532 102.4531 104.6614 -137.7641 -13.3578 -171.7097 12.3361 -46.5183 137.5275 71.1773 -104.7769 -48.8254 -168.1729 69.5285 72.6137 -46.7337 -169.0323 -165.8928 74.7597 -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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.16379999999987 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6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74101 1.22740 0.97706 1.00836 1.07555 0.82669 1.78806 1.80112 1.80847 0.21258 0.21053 0.20904 0.56810 0.73461 0.83368 0.24817 0.62902 0.78594 1.13232 0.85943 0.94604 0.91703 1.15692 1.16547 1.13358 0.40202 0.34286 0.34523 1.13229 0.85949 0.94118 0.91876 1.16260 1.21521 1.08576 0.41645 0.42241 0.28271 1.13229 0.85949 0.94139 0.91686 1.15354 1.17914 1.13142 0.39338 0.38551 0.33335 1.13228 0.85954 0.94176 0.90660 1.25256 1.06559 1.14879 0.44599 0.28271 0.39766 1.13224 0.85962 0.93640 0.90016 1.14630 1.18774 1.14191 0.42626 0.39614 0.34838 1.13228 0.85944 0.95095 0.86864 1.06541 1.19909 1.21631 0.25933 0.42279 0.42704 1.13250 0.85917 0.97856 0.83804 1.24101 1.08811 1.06300 0.41686 0.36252 0.21059 1.15944 0.83076 0.84254 0.81130 0.91365 0.96705 1.15083 0.10677 0.13185 0.33595 1.17431 0.81398 0.71263 0.78580 0.88120 0.85222 0.88661 0.12595 0.14157 0.26037 1.17436 0.81394 0.73901 0.55454 0.86463 0.90014 0.81439 0.04911 0.18777 0.01973 1.17436 0.81397 0.73993 0.56125 0.86029 0.85031 0.87063 0.08371 0.01947 0.14554 1.17440 0.81396 0.74533 0.57461 0.89204 0.82796 0.85197 0.12651 0.08607 0.11308 1.17427 0.81403 0.73644 0.55759 0.83112 0.90082 0.91013 0.04727 0.07714 0.06328 1.17423 0.81417 0.72268 0.77360 0.89818 0.83684 0.96065 0.14064 0.10507 0.31525 1.17438 0.81399 0.74464 0.54736 0.87657 0.82092 0.87654 0.06376 0.06290 0.13028 1.17433 0.81418 0.74575 0.61358 0.88975 0.86107 0.87145 0.14704 0.14422 0.12791 1.17456 0.81386 0.81014 0.19032 0.80925 0.79399 0.87245 0.12135 0.17416 0.11093 0.52436 0.17340 0.52021 0.22281 0.51710 0.21128 0.52376 0.24175 0.51656 0.22047 0.50984 0.22690 0.51098 0.19423 0.51012 0.21060 0.51552 0.19954 0.50028 0.16532 0.51842 0.25386 0.52149 0.25929 0.49796 0.16425 0.50008 0.15983 0.49314 0.16397 0.49587 0.14166 0.47672 0.13582 0.6055 -1.9492 -3.3139 3.8921 -96.8557 -110.6423 -116.6720 -1.4793 5.8920 10.7066 11.2010 -2.5856 -8.6154 -1.4793 5.8920 10.7066 9.5139 -48.9437 34.4016 -2.8199 -100.2409 -25.8633 -36.8289 6.3367 16.0162 -22.9351 -4448.2081 -1438.7370 -798.8599 -72.2940 358.5123 -161.5533 121.7282 99.3770 135.4158 -1056.5840 -1071.1831 -362.2635 93.8176 89.9729 -15.5905 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 0 266.16379999999987 AuxInfo=1/0/N:17,15,14,16,13,12,11,10,18,9,6,5,4,3,2,7,8,1/CRV:9.3,17.1/rA:35SOOOOOOO1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s2s10;s3s11;s4s12;s9;s1s14;s5s13;s6s16;s7s8s14;s10;s11;s12;s13;s14;s9;s15;s15;s16;s2;s17;s17;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.208207 0.000000 4.813603 3.078403 0.000000 5.768620 2.749102 2.606592 0.000000 6.942581 5.151275 3.742715 3.776512 0.000000 8.081459 5.570702 5.214255 3.681352 2.667246 0.000000 4.621588 3.721877 5.051214 5.220132 8.351869 8.789196 0.000000 4.898828 3.139517 3.068685 3.584440 6.552610 7.223550 2.320276 0.000000 2.723613 2.893561 2.724975 4.485897 5.948658 7.392596 3.712805 2.877025 0.000000 1.919482 2.441147 2.967541 4.369107 5.306026 6.730016 4.557043 3.886826 1.482355 0.000000 2.894462 1.466531 2.521817 3.088732 4.263364 5.299680 4.749984 3.811293 2.506398 1.540350 0.000000 4.297769 2.513492 1.473394 2.436211 2.981290 4.393045 5.516595 3.932715 3.068698 2.552640 1.556309 0.000000 5.457198 2.927730 2.394091 1.485836 2.463278 3.001560 6.077603 4.452822 4.412243 3.924704 2.564552 1.550713 0.000000 2.783315 2.989835 3.775316 4.935473 7.106655 8.182109 2.400735 2.498342 1.491145 2.470578 3.276227 4.132895 5.220422 0.000000 1.888104 2.921994 4.768340 5.460630 7.587923 8.436521 2.811298 3.673410 2.531879 2.654380 3.366076 4.665599 5.646306 1.572238 0.000000 6.788506 4.453791 3.030586 2.494616 1.470120 2.383367 7.383355 5.499042 5.504746 5.109109 3.922056 2.560464 1.548053 6.478156 7.067785 0.000000 7.994257 5.339093 4.351673 2.969295 2.457470 1.483415 8.177778 6.361176 6.819716 6.434892 5.103719 3.925267 2.549243 7.628355 8.143367 1.533852 0.000000 4.050414 2.954338 3.704665 4.301534 7.149964 7.864727 1.400703 1.245949 2.496886 3.488348 3.711445 4.290684 5.007142 1.533148 2.568215 6.237608 7.175741 0.000000 2.471969 3.398137 3.234373 4.963914 5.095507 6.872920 5.586898 4.750997 2.128026 1.104021 2.173270 2.755634 4.238143 3.366671 3.607084 5.181970 6.611306 4.458615 0.000000 3.030144 2.112468 3.443165 3.662000 4.206242 5.118723 5.617698 4.878540 3.443567 2.160611 1.110843 2.164400 2.861551 4.171539 3.923523 4.143050 5.232155 4.705786 2.492836 0.000000 4.597056 3.445967 2.125057 3.384410 2.514112 4.490153 6.472898 4.901415 3.563202 2.855790 2.186204 1.107396 2.178657 4.829353 5.319454 2.667461 4.145393 5.211150 2.612899 2.418419 0.000000 5.458885 2.976318 3.366146 2.083216 2.735678 2.661022 6.457835 5.143860 4.961320 4.204873 2.702541 2.216807 1.103745 5.664320 5.795785 2.182210 2.782562 5.527537 4.536159 2.594947 2.679057 0.000000 3.380990 4.098181 4.528089 5.920391 7.992716 9.205120 2.696192 3.060145 2.117766 3.276093 4.297906 5.058435 6.218610 1.108443 2.193297 7.391482 8.581038 2.117907 3.980224 5.175241 5.665480 6.724021 0.000000 3.128479 3.902848 3.254811 5.351668 6.413110 8.114806 4.375003 3.575913 1.027483 2.075037 3.337589 3.727684 5.172676 2.083785 3.143309 6.103096 7.497129 3.215352 2.260146 4.176140 3.992698 5.775524 2.202415 0.000000 2.461029 2.429451 4.866302 5.005149 7.467054 7.969645 2.607406 3.611391 3.147177 3.090503 3.291646 4.633563 5.338603 2.212529 1.095577 6.838800 7.752453 2.597915 4.141527 3.773247 5.416053 5.364592 3.016962 3.952314 0.000000 2.464615 3.992008 5.775220 6.515556 8.668529 9.526535 3.058497 4.398900 3.353215 3.597598 4.445417 5.743222 6.744866 2.224650 1.099795 8.161115 9.235846 3.186954 4.432580 4.941330 6.357546 6.883496 2.340966 3.739559 1.811253 0.000000 7.027569 4.798012 2.660103 2.770046 2.072708 3.354881 7.293606 5.206038 5.342333 5.215630 4.253995 2.743809 2.174272 6.365472 7.183513 1.104019 2.181955 6.072448 5.252759 4.695836 2.853936 3.087004 7.172547 5.830833 7.063249 8.248558 0.000000 4.205045 1.008478 2.894876 1.832793 4.785832 4.911210 3.974641 3.020359 3.486205 3.219817 2.022869 2.449867 2.370198 3.625252 3.793782 3.863492 4.573302 3.200918 4.084529 2.654934 3.499960 2.509521 4.706401 4.488435 3.228982 4.841177 4.214788 0.000000 8.039233 5.121932 4.397197 2.515860 3.406437 2.147891 7.642033 5.886337 6.790461 6.548942 5.187644 4.146382 2.692260 7.409817 7.940128 2.174114 1.105928 6.754964 6.895488 5.442229 4.626915 2.964607 8.363906 7.544507 7.457580 9.008474 2.619265 4.229831 0.000000 8.920926 6.351580 4.977558 3.910359 2.793579 2.137527 9.050760 7.103521 7.583419 7.273312 6.031950 4.723425 3.502383 8.467013 9.089529 2.178659 1.107891 8.002924 7.355396 6.186586 4.803417 3.833387 9.366059 8.176572 8.754434 10.179712 2.448932 5.590799 1.822659 0.000000 4.182450 2.868753 1.019048 3.177537 4.675992 6.106652 4.281526 2.452468 1.803524 2.437400 2.447707 2.030596 3.166234 2.824943 3.960349 4.012783 5.302999 2.892968 2.867363 3.504796 2.700843 4.009866 3.518523 2.361805 4.194925 4.906918 3.675192 2.930593 5.262219 5.971321 0.000000 5.705602 2.917361 1.956257 1.009612 4.047584 4.425777 4.827666 2.884715 3.981564 4.168284 3.166739 2.373581 1.974026 4.472504 5.268198 2.767103 3.477250 3.776125 4.749619 3.972487 3.344356 2.853657 5.358481 4.769462 4.964723 6.292600 2.641678 2.140871 3.064904 4.249748 2.480996 0.000000 7.313096 5.455872 4.534473 4.109734 0.996991 2.062518 8.847102 7.177506 6.616158 5.831637 4.658730 3.585860 2.815984 7.697222 8.018555 1.982558 2.418285 7.724961 5.662258 4.401636 3.184510 2.708637 8.641821 7.148673 7.799903 9.103193 2.844501 5.071275 3.424637 2.805123 5.438156 4.583815 0.000000 8.959658 6.353255 6.108811 4.370047 3.573621 0.986897 9.473740 7.949543 8.305323 7.662151 6.202333 5.342621 3.898808 9.028245 9.253825 3.267751 2.047764 8.621112 7.840675 6.003553 5.475601 3.518030 10.060908 9.052510 8.719832 10.334575 4.146165 5.640006 2.467137 2.410226 6.998449 5.144426 2.915214 0.000000 5.524235 4.157429 5.349823 5.196343 8.585836 8.809577 0.995226 2.401154 4.452128 5.310537 5.299727 5.900404 6.252015 3.275601 3.753339 7.488435 8.131310 1.969121 6.343848 6.183575 6.921147 6.658343 3.574313 5.140350 3.398924 4.028525 7.370321 4.181954 7.481297 8.973582 4.691912 4.803936 9.064343 9.422505 0.000000 0.6900873 0.2077833 0.1835309 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53729 LenC2= 9509 LenP2D= 30460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.83D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 214 214 214 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1330.84680506311 -1330.80295172797 0.043853335141 -1331.15686281550 -0.353911087523 -1330.98945112573 0.167411689765 -1331.23382937072 -0.244378244986 -1331.25434970692 -0.020520336205 -1331.25520012806 -0.000850421138 -1331.25527594491 -0.000075816847 -1331.25527938470 -0.000003439796 -1331.25516390961 0.000115475089 -1331.25516433909 -0.000000429472 -1331.25516417018 0.000000168902 -1331.25516445810 -0.000000287917 -1331.25516448389 -0.000000025793 -1331.25516448434 -0.000000000442 -1331.25516448435 -0.000000000015 -1331.25516448443 -0.000000000075 -1331.25516448 17 1.327560968168e+03 -6.382022591382e+03 2.100933209164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.38228364e-01 -7.66891520e-01 -1.30380479e+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 16 8 8 8 8 8 8 8 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 0.000003580 0.036958388 -0.026493283 0.019458569 -0.001587031 0.015751173 -0.025044568 0.015505860 0.000749775 -0.023607011 0.011110481 -0.011896408 0.004037913 -0.004134487 0.030691473 0.029100134 -0.016096144 -0.011398775 0.024555419 -0.003473767 -0.021449528 -0.005803609 -0.015806730 0.036706719 0.003699274 0.012921015 -0.008589700 -0.021023844 -0.007552517 0.012495730 -0.003278558 -0.007640339 -0.005359226 0.000458243 -0.017902332 -0.001302787 0.000853234 0.006051867 0.005015277 -0.004011558 -0.010099403 0.011065968 0.017968711 -0.005265706 0.003540228 -0.003162098 0.002414588 -0.010319824 -0.013971245 0.020007786 0.004735971 -0.006260793 0.006928424 -0.009346424 -0.010678752 -0.000684538 -0.010289607 -0.009111277 0.001267871 -0.011058377 0.010017776 -0.009976179 -0.001450930 0.006126942 -0.012414639 -0.001151139 0.006421934 -0.002803847 -0.014112620 -0.004562675 -0.007566431 0.008243468 0.001033996 -0.001652229 0.005360152 0.001590083 -0.002129096 -0.003341254 0.001855639 0.002704824 0.004358066 -0.005234658 0.016210912 0.006136210 -0.003103185 0.012249701 -0.000034287 -0.006747728 0.001934717 0.012943810 0.004684652 0.002192619 0.016436516 0.007100550 0.008338140 -0.012763686 0.004059434 -0.014243727 -0.010447456 -0.003684662 -0.009385782 -0.011085027 0.006260139 -0.006382269 0.007659801 0.036958388 0.012145345 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1331.33348741335 -1331.33352286707 -0.000035453714 -1331.33352163775 0.000001229316 -1331.33352357119 -0.000001933441 -1331.33352357063 0.000000000558 -1331.33352359523 -0.000000024600 -1331.33352359713 -0.000000001901 -1331.33352359715 -0.000000000010 -1331.33352359720 -0.000000000058 -1331.33352360 9 1.326084936830e+03 -6.458796572968e+03 2.140590579952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 O O O O O O O O V V V V V V V V 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7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74106 1.22732 0.97827 1.00773 1.07412 0.87298 1.79823 1.80229 1.79425 0.21155 0.21066 0.21212 0.68988 0.74481 0.63895 0.59918 0.67479 0.52047 1.13229 0.85953 0.93513 0.93065 1.19195 1.09819 1.16337 0.43254 0.37882 0.36142 1.13230 0.85953 0.93422 0.93091 1.10081 1.27853 1.06952 0.31269 0.51177 0.36348 1.13236 0.85947 0.94122 0.93365 1.23856 1.14542 1.04955 0.46591 0.40352 0.30370 1.13235 0.85947 0.94426 0.92182 1.22542 1.16047 1.05031 0.43949 0.42379 0.30504 1.13232 0.85959 0.93805 0.91603 1.13061 1.21926 1.09397 0.35611 0.43804 0.40891 1.13236 0.85938 0.95399 0.88849 1.20913 1.09785 1.13927 0.44806 0.32437 0.35964 1.13254 0.85914 0.97687 0.85518 1.04787 1.19206 1.13671 0.28064 0.41349 0.34071 1.15939 0.83095 0.82975 0.78029 1.06018 0.94265 1.03259 0.33847 0.16167 0.23769 1.17449 0.81397 0.71689 0.78152 0.85197 0.91277 0.77981 0.12296 0.29984 0.11823 1.17445 0.81400 0.73863 0.54335 0.87973 0.76792 0.89481 0.01320 0.02947 0.10366 1.17443 0.81402 0.73541 0.58143 0.87157 0.89464 0.78480 0.02196 0.19652 0.08822 1.17448 0.81395 0.74217 0.57716 0.88612 0.86269 0.79052 0.01688 0.14455 0.14625 1.17439 0.81406 0.73628 0.56837 0.87773 0.84109 0.86735 0.09333 0.11098 0.05424 1.17437 0.81416 0.72059 0.79772 0.95354 0.91380 0.76301 0.26709 0.19506 0.09631 1.17444 0.81397 0.74349 0.55514 0.87951 0.87172 0.79998 0.02481 0.13275 0.11273 1.17442 0.81418 0.74314 0.64119 0.90168 0.89773 0.78341 0.17001 0.16868 0.09063 1.17472 0.81391 0.81697 0.21427 0.78213 0.76708 0.85836 0.12344 0.10754 0.12845 0.51232 0.19853 0.51308 0.26783 0.51136 0.24830 0.51472 0.21571 0.51115 0.22146 0.50065 0.18997 0.50602 0.16802 0.51128 0.22399 0.51422 0.22888 0.45689 0.16946 0.50937 0.25196 0.51461 0.26755 0.44686 0.12654 0.45769 0.16250 0.47367 0.16450 0.48601 0.14997 0.47171 0.14348 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 S O O O O O O O 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 0.201376 -0.483899 -0.493748 -0.473351 -0.462430 -0.492897 -0.412543 -0.235207 -0.373643 -0.572458 0.040768 -0.163006 -0.154770 -0.137806 -0.695653 -0.108535 -0.385068 0.213141 0.289152 0.219091 0.240334 0.269563 0.267397 0.309379 0.325953 0.264728 0.256895 0.373659 0.238667 0.217834 0.426604 0.379817 0.361823 0.364022 0.384815 0.00000 1.23071729e-01 1.71150135e-01 5.38572693e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3128 0.4350 1.3689 1.4700 -86.2772 -116.7861 -116.3069 -11.2004 4.1092 6.3961 20.1795 -10.3293 -9.8502 -11.2004 4.1092 6.3961 -150.0659 12.8004 103.1246 22.0298 35.5034 72.8416 -22.3914 9.0014 42.3952 21.4962 -4309.1902 -729.7536 -1336.4489 -572.8399 82.6388 -356.6556 -56.4261 211.7719 -19.0444 -1018.1831 -1130.0029 -303.8051 -61.5722 46.1736 -46.0288 0 -1331.3335236 5.587E-9 7.211E-5 15.0029944,-7.6796113,-7.3233831,-8.3272255,3.0550693,4.7553127 C01[X(C9H17N1O7S1)] 0.1230717 0.1711501 0.5385727 @ 0.000080491 0.000077452 0.000071485 0.000069170 -0.000108030 -0.000067302 -0.000225955 0.000041973 -0.000089968 -0.000011576 -0.000014333 -0.000069215 0.000007241 -0.000084363 -0.000016340 -0.000005232 0.000027521 0.000023360 -0.000049085 -0.000054573 -0.000008100 -0.000052433 -0.000071705 0.000094725 -0.000000687 -0.000039333 0.000055399 -0.000141757 -0.000031221 -0.000210486 0.000012138 0.000124841 -0.000060296 -0.000036664 -0.000066112 0.000313876 -0.000004714 0.000107835 0.000058138 0.000096757 0.000121267 0.000113447 -0.000058845 -0.000103289 -0.000178375 -0.000058656 0.000012652 0.000057943 -0.000010621 -0.000011893 -0.000020678 0.000063311 0.000171256 -0.000077155 0.000000873 0.000023624 -0.000013775 0.000009159 0.000013949 -0.000009219 0.000063394 -0.000008315 -0.000048084 -0.000007178 0.000009879 0.000007153 0.000012765 -0.000043611 0.000010168 0.000025526 -0.000032100 0.000012217 0.000006751 0.000001144 0.000029282 0.000006265 0.000005058 0.000028961 0.000026473 -0.000014097 -0.000039703 -0.000021312 -0.000027040 0.000006971 0.000005384 0.000003519 0.000000873 0.000005429 -0.000003431 -0.000000937 0.000222461 -0.000028015 0.000027835 -0.000029592 -0.000031939 0.000002785 0.000002563 0.000027843 -0.000009034 -0.000007270 0.000006083 -0.000014447 0.000005426 -0.000002498 0.000018496 266.16379999999987 AuxInfo=1/0/N:17,15,14,16,13,12,11,10,18,9,6,5,4,3,2,7,8,1/CRV:9.3,17.1/rA:35SOOOOOOO1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s2s10;s3s11;s4s12;s9;s1s14;s5s13;s6s16;s7s8s14;s10;s11;s12;s13;s14;s9;s15;s15;s16;s2;s17;s17;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000086943 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C9H17NO7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.16379999999987 0 1 AuxInfo=1/0/N:17,15,14,16,13,12,11,10,18,9,6,5,4,3,2,7,8,1/CRV:9.3,17.1/rA:35SOOOOOOO1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s2s10;s3s11;s4s12;s9;s1s14;s5s13;s6s16;s7s8s14;s10;s11;s12;s13;s14;s9;s15;s15;s16;s2;s17;s17;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15893.inp" -scrdir="/scratch/" chk=000086943-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000086943 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 32 16 16 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 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 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 0 0 0 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 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| 0.000390 0.000107 0.051957 0.014929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.017575e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1660.7875533179 222 512 222 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.16379999999987 AuxInfo=1/0/N:17,15,14,16,13,12,11,10,18,9,6,5,4,3,2,7,8,1/CRV:9.3,17.1/rA:35SOOOOOOO1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s2s10;s3s11;s4s12;s9;s1s14;s5s13;s6s16;s7s8s14;s10;s11;s12;s13;s14;s9;s15;s15;s16;s2;s17;s17;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.208207 0.000000 4.813602 3.078403 0.000000 5.768619 2.749102 2.606592 0.000000 6.942581 5.151274 3.742714 3.776512 0.000000 8.081459 5.570701 5.214255 3.681352 2.667245 0.000000 4.621588 3.721877 5.051214 5.220132 8.351868 8.789196 0.000000 4.898828 3.139518 3.068686 3.584440 6.552611 7.223550 2.320275 0.000000 2.723612 2.893561 2.724975 4.485897 5.948658 7.392596 3.712805 2.877026 0.000000 1.919482 2.441146 2.967540 4.369107 5.306026 6.730015 4.557043 3.886826 1.482355 0.000000 2.894462 1.466531 2.521817 3.088733 4.263363 5.299680 4.749984 3.811294 2.506398 1.540350 0.000000 4.297769 2.513491 1.473395 2.436211 2.981290 4.393045 5.516595 3.932716 3.068698 2.552639 1.556309 0.000000 5.457197 2.927730 2.394091 1.485836 2.463278 3.001560 6.077603 4.452823 4.412244 3.924704 2.564552 1.550713 0.000000 2.783315 2.989836 3.775317 4.935473 7.106655 8.182110 2.400734 2.498342 1.491146 2.470579 3.276228 4.132896 5.220423 0.000000 1.888104 2.921995 4.768340 5.460630 7.587923 8.436521 2.811298 3.673410 2.531879 2.654380 3.366076 4.665599 5.646306 1.572238 0.000000 6.788505 4.453790 3.030585 2.494616 1.470120 2.383367 7.383354 5.499042 5.504745 5.109108 3.922056 2.560463 1.548053 6.478156 7.067784 0.000000 7.994256 5.339092 4.351673 2.969295 2.457470 1.483414 8.177777 6.361176 6.819716 6.434892 5.103718 3.925267 2.549242 7.628356 8.143366 1.533852 0.000000 4.050414 2.954339 3.704665 4.301534 7.149964 7.864727 1.400703 1.245949 2.496886 3.488348 3.711445 4.290684 5.007142 1.533148 2.568215 6.237608 7.175741 0.000000 2.471969 3.398137 3.234373 4.963914 5.095507 6.872920 5.586898 4.750998 2.128027 1.104021 2.173270 2.755635 4.238143 3.366673 3.607085 5.181970 6.611306 4.458616 0.000000 3.030144 2.112467 3.443165 3.662000 4.206242 5.118723 5.617697 4.878540 3.443567 2.160610 1.110842 2.164400 2.861551 4.171540 3.923522 4.143050 5.232154 4.705785 2.492836 0.000000 4.597056 3.445967 2.125056 3.384410 2.514113 4.490153 6.472897 4.901415 3.563202 2.855789 2.186203 1.107396 2.178658 4.829354 5.319454 2.667461 4.145394 5.211149 2.612899 2.418419 0.000000 5.458885 2.976318 3.366146 2.083216 2.735677 2.661022 6.457835 5.143860 4.961320 4.204873 2.702541 2.216806 1.103744 5.664321 5.795785 2.182210 2.782562 5.527536 4.536159 2.594946 2.679057 0.000000 3.380990 4.098181 4.528089 5.920391 7.992716 9.205120 2.696191 3.060145 2.117766 3.276093 4.297907 5.058436 6.218610 1.108443 2.193297 7.391482 8.581037 2.117907 3.980224 5.175240 5.665480 6.724020 0.000000 3.128478 3.902848 3.254812 5.351668 6.413110 8.114806 4.375003 3.575913 1.027483 2.075037 3.337589 3.727685 5.172676 2.083786 3.143310 6.103096 7.497129 3.215353 2.260147 4.176139 3.992698 5.775524 2.202415 0.000000 2.461029 2.429451 4.866302 5.005149 7.467053 7.969644 2.607405 3.611390 3.147177 3.090504 3.291647 4.633563 5.338603 2.212529 1.095577 6.838799 7.752453 2.597915 4.141528 3.773247 5.416052 5.364591 3.016962 3.952314 0.000000 2.464616 3.992008 5.775221 6.515557 8.668530 9.526535 3.058497 4.398901 3.353216 3.597598 4.445418 5.743223 6.744867 2.224651 1.099796 8.161115 9.235846 3.186955 4.432582 4.941330 6.357547 6.883496 2.340967 3.739560 1.811253 0.000000 7.027569 4.798012 2.660102 2.770046 2.072708 3.354881 7.293606 5.206038 5.342333 5.215629 4.253995 2.743809 2.174273 6.365472 7.183513 1.104020 2.181955 6.072448 5.252759 4.695836 2.853936 3.087005 7.172547 5.830832 7.063249 8.248558 0.000000 4.205044 1.008477 2.894876 1.832794 4.785833 4.911210 3.974641 3.020360 3.486206 3.219816 2.022869 2.449867 2.370199 3.625252 3.793782 3.863493 4.573302 3.200917 4.084529 2.654933 3.499961 2.509521 4.706401 4.488435 3.228981 4.841177 4.214788 0.000000 8.039233 5.121932 4.397197 2.515860 3.406437 2.147892 7.642033 5.886337 6.790462 6.548942 5.187645 4.146382 2.692260 7.409817 7.940128 2.174114 1.105928 6.754964 6.895488 5.442228 4.626915 2.964607 8.363906 7.544508 7.457580 9.008474 2.619266 4.229832 0.000000 8.920925 6.351579 4.977557 3.910358 2.793579 2.137527 9.050760 7.103521 7.583418 7.273311 6.031950 4.723424 3.502383 8.467013 9.089529 2.178659 1.107891 8.002923 7.355395 6.186585 4.803417 3.833387 9.366059 8.176572 8.754433 10.179712 2.448932 5.590799 1.822659 0.000000 4.182450 2.868753 1.019048 3.177537 4.675992 6.106652 4.281526 2.452469 1.803524 2.437400 2.447707 2.030596 3.166234 2.824944 3.960350 4.012782 5.302998 2.892969 2.867363 3.504795 2.700842 4.009866 3.518524 2.361805 4.194925 4.906919 3.675192 2.930593 5.262219 5.971320 0.000000 5.705602 2.917361 1.956257 1.009613 4.047584 4.425777 4.827666 2.884715 3.981564 4.168283 3.166739 2.373581 1.974026 4.472504 5.268198 2.767102 3.477250 3.776124 4.749619 3.972487 3.344356 2.853656 5.358481 4.769462 4.964722 6.292601 2.641678 2.140872 3.064904 4.249747 2.480996 0.000000 7.313096 5.455871 4.534473 4.109734 0.996990 2.062517 8.847102 7.177506 6.616158 5.831636 4.658729 3.585859 2.815983 7.697222 8.018554 1.982558 2.418285 7.724961 5.662258 4.401636 3.184510 2.708637 8.641821 7.148672 7.799903 9.103193 2.844501 5.071275 3.424637 2.805122 5.438155 4.583815 0.000000 8.959657 6.353254 6.108811 4.370047 3.573621 0.986897 9.473740 7.949543 8.305323 7.662151 6.202333 5.342621 3.898808 9.028245 9.253825 3.267752 2.047764 8.621112 7.840675 6.003553 5.475601 3.518030 10.060908 9.052510 8.719831 10.334575 4.146165 5.640006 2.467138 2.410227 6.998449 5.144426 2.915214 0.000000 5.524235 4.157430 5.349823 5.196342 8.585836 8.809577 0.995226 2.401154 4.452129 5.310537 5.299728 5.900404 6.252015 3.275601 3.753340 7.488435 8.131310 1.969120 6.343848 6.183575 6.921147 6.658342 3.574314 5.140351 3.398923 4.028525 7.370321 4.181954 7.481296 8.973582 4.691912 4.803936 9.064343 9.422505 0.000000 C9H17NO7S 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 0 266.16379999999987 AuxInfo=1/0/N:17,15,14,16,13,12,11,10,18,9,6,5,4,3,2,7,8,1/CRV:9.3,17.1/rA:35SOOOOOOO1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s2s10;s3s11;s4s12;s9;s1s14;s5s13;s6s16;s7s8s14;s10;s11;s12;s13;s14;s9;s15;s15;s16;s2;s17;s17;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6900873 0.2077833 0.1835309 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= 10731 NPrTT= 53729 LenC2= 9509 LenP2D= 30460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.83D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1330.97626643427 -1330.91341268741 0.062853746866 -1331.23525115375 -0.321838466340 -1330.98143169779 0.253819455955 -1331.29674839351 -0.315316695719 -1331.33133457307 -0.034586179565 -1331.33350712831 -0.002172555236 -1331.33364072840 -0.000133600095 -1331.33364555031 -0.000004821902 -1331.33355413270 0.000091417610 -1331.33355433237 -0.000000199675 -1331.33355440968 -0.000000077306 -1331.33355456932 -0.000000159638 -1331.33355462239 -0.000000053075 -1331.33355462305 -0.000000000657 -1331.33355462309 -0.000000000043 -1331.33355462310 -0.000000000013 -1331.33355462 17 1.326084885940e+03 -6.458796488543e+03 2.140590494662e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082501. IVT= 169948 IEndB= 169948 NGot= 4160749568 MDV= 3854211740 LenX= 3854211740 LenY= 3854162015 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748992 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922946. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 1.67D+02 4.74D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 7.45D+01 3.63D+00. 105 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 1.57D-01 3.63D-02. 105 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 1.08D-04 8.14D-04. 78 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.53D-08 1.09D-05. 7 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.48D-12 1.25D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 5.26D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 507 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.219 -2.819 142.932 -7.425 -0.351 113.252 254.606 -4.275 255.942 -30.000 4.630 209.083 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1883.900S 2017-06-17T14:50:17.000+02:00 -88.07700 -18.82152 -18.77798 -18.77644 -18.76430 -18.75045 -18.74568 -18.74274 -14.03507 -10.04903 -9.97667 -9.97431 -9.95991 -9.95048 -9.94946 -9.94913 -9.94820 -9.93050 -7.67791 -5.70105 -5.69726 -5.68653 -1.02855 -0.95240 -0.94842 -0.94338 -0.91633 -0.91193 -0.90132 -0.87279 -0.72751 -0.71598 -0.69984 -0.67173 -0.63518 -0.59121 -0.55983 -0.55381 -0.53709 -0.52367 -0.50399 -0.47401 -0.47253 -0.45507 -0.43947 -0.43914 -0.43068 -0.42447 -0.41960 -0.40322 -0.40227 -0.39388 -0.38557 -0.37645 -0.36621 -0.35272 -0.35119 -0.33760 -0.33408 -0.32771 -0.30657 -0.30379 -0.30017 -0.29433 -0.28739 -0.28031 -0.26887 -0.24697 -0.24358 -0.23474 -0.22299 -0.21627 -0.21494 -0.20359 -0.19120 -0.06083 -0.01710 0.01633 0.02082 0.02748 0.03503 0.04590 0.07695 0.08487 0.09580 0.10082 0.10357 0.11067 0.11667 0.12124 0.13137 0.13360 0.13789 0.13982 0.14860 0.15518 0.16762 0.16980 0.17715 0.18151 0.19128 0.19602 0.19943 0.21578 0.22330 0.22468 0.23540 0.24380 0.25396 0.26437 0.26915 0.28230 0.30518 0.31624 0.32209 0.32521 0.33357 0.34791 0.35263 0.36103 0.37094 0.37552 0.38463 0.38917 0.41079 0.41418 0.42494 0.43505 0.44015 0.44371 0.45644 0.46780 0.47260 0.47737 0.48548 0.50564 0.53227 0.55945 0.57378 0.60288 0.60424 0.61546 0.62768 0.63835 0.64303 0.64950 0.66955 0.67490 0.69621 0.70198 0.72585 0.73755 0.75285 0.77447 0.79246 0.80612 0.81886 0.82564 0.83566 0.85912 0.86891 0.87544 0.90327 0.91226 0.92570 0.94099 0.95228 0.96899 0.98832 0.99594 1.00645 1.02161 1.03000 1.04957 1.05977 1.06594 1.07586 1.09590 1.10724 1.11677 1.12709 1.14090 1.15599 1.16467 1.18567 1.20032 1.24767 1.27115 1.29434 1.34564 1.36846 1.46185 1.52269 1.59287 1.61103 1.65891 1.70405 1.71617 1.75950 1.82688 5.14683 5.16607 5.22194 7.46294 22.36463 22.43524 22.52196 22.54579 22.57020 22.60419 22.62036 22.64436 22.65546 31.48086 41.44083 41.45243 41.49778 41.51773 41.53465 41.56109 41.57336 191.71065 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 S O O O O O O O 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 0.201497 -0.483900 -0.493818 -0.473329 -0.462408 -0.492886 -0.412519 -0.235087 -0.373587 -0.572818 0.040945 -0.162702 -0.155001 -0.137818 -0.695710 -0.108565 -0.384984 0.212889 0.289197 0.219099 0.240265 0.269612 0.267428 0.309377 0.325971 0.264739 0.256936 0.373639 0.238639 0.217820 0.426613 0.379810 0.361815 0.363999 0.384839 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 18 S O O O O O O O N C C C C C C C C C 0.201497 -0.110261 -0.067204 -0.093519 -0.100593 -0.128886 -0.027680 -0.235087 -0.064210 -0.283621 0.260044 0.077563 0.114611 0.129610 -0.104999 0.148371 0.071476 0.212889 0.00000 1.36905354e-01 5.61378982e-01 1.92934888e-02 1.72219371e+02 -2.81870425e+00 1.42932308e+02 -7.42456806e+00 -3.50974030e-01 1.13251719e+02 -3.1859 -0.0018 -0.0011 0.0006 3.8659 16.7123 25.8964 41.4535 54.2430 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7742 41.4285 54.0393 61.3258 87.6731 110.7075 119.7497 130.3558 160.6940 175.6660 201.5375 214.3955 231.6424 241.7778 267.6465 278.6097 299.1103 303.9618 329.9864 340.4901 404.8516 410.3841 452.9829 469.3440 515.1381 534.1717 563.3746 577.1150 587.5350 607.4936 631.2495 671.6730 690.7678 712.9448 736.1637 755.9162 777.2742 796.5055 815.2725 849.4269 861.9726 877.1232 893.6963 909.8875 937.5997 951.3911 975.3815 980.6822 992.2459 1025.6532 1030.0677 1049.8723 1071.2795 1087.2150 1107.4362 1131.5459 1140.9908 1154.7906 1179.1540 1185.1644 1220.6666 1231.8401 1244.2030 1249.8155 1267.9675 1275.5753 1277.2056 1285.8473 1293.6949 1318.5340 1332.6733 1355.3600 1361.9178 1381.8115 1383.1529 1394.7398 1428.8620 1441.7955 1445.0565 1453.8183 1468.1243 1677.3524 2968.7334 2982.0078 2996.3452 3009.2543 3044.3244 3053.5405 3056.5907 3059.9005 3068.8751 3072.3754 3166.2315 3220.8919 3290.5698 3471.0324 3471.6586 3521.0631 3613.3364 6.8167 8.4934 6.0331 5.9374 5.5011 5.2830 6.1860 6.4687 4.9938 9.5623 3.9300 1.5804 2.5404 4.6816 5.2311 5.9142 4.9568 5.1877 5.4816 5.4765 4.4559 3.4131 4.1052 4.4521 4.0965 1.1396 1.5749 4.4030 2.2025 1.5154 2.5966 2.4489 3.0458 5.3610 2.9333 4.2928 3.7687 2.1536 3.2451 3.0378 2.6388 2.0800 2.3851 1.6079 2.0981 2.0371 3.4804 3.6591 3.4552 3.1535 2.7408 2.4376 2.6643 2.2831 1.9001 2.1810 1.1901 1.3858 1.2828 1.1662 1.3911 1.2366 1.2669 1.2351 1.2321 1.3173 1.1840 1.4086 1.4698 1.2875 1.3778 1.1819 1.4014 1.2508 1.4097 1.3758 1.2342 1.1908 1.1738 1.2681 1.0795 9.1494 1.0842 1.0573 1.0831 1.0843 1.0721 1.0862 1.1047 1.0861 1.0872 1.0593 1.1076 1.0683 1.0629 1.0757 1.0648 1.0642 1.0671 0.0027 0.0086 0.0104 0.0132 0.0249 0.0381 0.0523 0.0648 0.0760 0.1739 0.0940 0.0428 0.0803 0.1612 0.2208 0.2705 0.2613 0.2824 0.3517 0.3741 0.4303 0.3387 0.4963 0.5778 0.6405 0.1916 0.2945 0.8640 0.4479 0.3295 0.6096 0.6509 0.8563 1.6055 0.9366 1.4452 1.3415 0.8050 1.2708 1.2914 1.1551 0.9428 1.1224 0.7843 1.0867 1.0864 1.9509 2.0734 2.0043 1.9545 1.7134 1.5830 1.8015 1.5901 1.3730 1.6453 0.9129 1.0888 1.0509 0.9651 1.2212 1.1055 1.1555 1.1367 1.1671 1.2628 1.1380 1.3722 1.4493 1.3188 1.4417 1.2792 1.5315 1.4072 1.5890 1.5768 1.4847 1.4585 1.4442 1.5791 1.3709 15.1668 5.6301 5.5397 5.7294 5.7851 5.8544 5.9669 6.0808 5.9915 6.0329 5.8916 6.5424 6.5300 6.7812 7.6356 7.5610 7.7732 8.2085 1.1884 4.7660 0.9162 1.3744 0.8610 1.5088 4.2555 1.7948 12.7208 5.7742 21.8545 115.7399 18.0667 18.1789 14.6500 2.7001 7.7482 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