Gaussian 09 GINC-KIMIK2020 CBGUSER 000245093 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.2717999999999 0 1 AuxInfo=1/0/N:19,17,18,14,13,16,15,12,5,6,10,11,8,9,7,4,1,3,2/E:(9,10)(11,12)(13,14)/CRV:9.1,10.1,11.1,12.1,13.1,14.1/rA:36SSSOO1O1OO1O1O1O1NCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s1;s2;s2;s2;s3;s3;s1;s12;s12;s2s13;s4s14;s1;s3;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1847.inp" -scrdir="/scratch/" chk=000245093.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245093 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 32 32 32 16 16 16 16 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 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 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 0 0 0 2 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 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 1 1 2 2 2 2 3 3 3 3 4 7 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 5 6 12 17 7 8 9 15 4 10 11 18 16 19 13 14 15 20 21 16 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.4465 1.463 1.7266 1.7234 1.6818 1.4397 1.4541 1.7274 1.6993 1.435 1.4537 1.712 1.4335 1.4342 1.4807 1.4817 1.5337 1.1214 1.1165 1.5368 1.1158 1.1241 1.1198 1.1382 1.1069 1.1091 1.122 1.1013 1.0999 1.1022 1.0991 1.1268 1.0981 1.0991 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 5 5 5 6 6 12 7 7 7 8 8 9 4 4 4 10 10 11 3 2 1 1 13 12 12 12 15 15 20 12 12 12 16 16 22 2 2 2 13 13 24 4 4 4 14 14 26 1 1 1 28 28 29 3 3 3 31 31 32 7 7 7 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 7 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 18 18 18 19 19 19 19 19 19 6 12 17 12 17 17 8 9 15 9 15 15 10 11 18 11 18 18 16 19 13 14 14 15 20 21 20 21 21 16 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 117.0945 106.2624 110.7965 108.3866 109.5267 103.8688 106.8354 107.0036 100.7318 118.1117 113.1256 109.3516 106.375 104.0796 100.31 118.5104 112.2737 112.9538 118.2781 115.8761 119.4805 116.7308 117.0088 115.874 106.039 109.1156 111.0827 108.9448 105.2362 116.4654 107.9839 108.4034 108.8163 108.649 106.0367 112.3782 113.2548 111.2611 111.0538 111.7448 96.1361 107.1474 111.461 105.4055 112.5904 110.639 109.3485 114.3311 113.3592 114.6049 103.5415 104.5747 105.2878 114.2594 114.7225 112.3582 106.0534 103.7639 104.6309 110.5614 103.5312 109.9816 110.3218 111.7856 110.3585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 17 17 5 5 5 6 6 6 12 12 12 8 9 15 7 7 7 8 8 8 9 9 9 10 11 18 4 4 4 10 10 10 11 11 11 3 3 3 2 2 2 1 1 1 14 14 14 1 1 1 13 13 13 12 12 12 20 20 20 21 21 21 12 12 12 22 22 22 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 7 7 7 12 12 12 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 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 7 7 7 15 15 15 15 15 15 15 15 15 4 4 4 18 18 18 18 18 18 18 18 18 16 16 16 19 19 19 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 14 13 14 13 14 28 29 30 28 29 30 28 29 30 19 19 19 13 24 25 13 24 25 13 24 25 16 16 16 31 32 33 31 32 33 31 32 33 14 26 27 34 35 36 15 20 21 15 20 21 16 22 23 16 22 23 2 24 25 2 24 25 2 24 25 4 26 27 4 26 27 4 26 27 172.9514 -36.7288 -60.3985 89.9213 56.0166 -153.6635 175.9031 57.5302 -63.3785 45.2389 -73.1339 165.9574 -70.3738 171.2534 50.3447 50.9618 -76.4347 169.3205 156.7217 -76.4236 30.557 -89.6079 37.2468 144.2275 44.2626 171.1173 -81.9021 -97.4676 28.4488 145.468 55.6713 178.4516 -62.2037 -56.9206 65.8598 -174.7955 165.8877 -71.3319 48.0127 -133.8933 -10.3027 108.2253 -56.2639 -174.414 67.6652 52.4616 -71.2778 175.8275 -97.7778 138.4828 25.5881 -94.2316 143.0575 28.5947 56.8337 -65.8772 179.66 -127.0448 104.93 -1.1421 -5.9747 -133.9999 119.928 109.5 -18.5252 -124.5973 80.5413 -42.3522 -165.0472 -157.1826 79.9239 -42.7711 -42.1571 -165.0506 72.2544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 216 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 36 36 36 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= 12880 NPrTT= 62575 LenC2= 11294 LenP2D= 34192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.30D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00293 0.00487 0.00589 0.00862 0.01289 0.01359 0.01458 0.01531 0.01703 0.01748 0.02127 0.03058 0.04028 0.04257 0.05132 0.05407 0.05501 0.05812 0.06312 0.06811 0.07042 0.07261 0.07339 0.07794 0.07891 0.08433 0.08844 0.09432 0.09704 0.09992 0.10068 0.10148 0.10724 0.10857 0.10901 0.11384 0.11546 0.12299 0.13306 0.13535 0.13687 0.14238 0.15535 0.15780 0.15908 0.15998 0.15999 0.16011 0.16092 0.16305 0.16774 0.16966 0.17326 0.18137 0.18762 0.19709 0.21925 0.23000 0.23616 0.24428 0.25451 0.25644 0.26595 0.27843 0.28656 0.29218 0.29745 0.30002 0.31013 0.31204 0.31335 0.31488 0.31632 0.31859 0.32060 0.32088 0.32713 0.32991 0.33469 0.33556 0.33705 0.33784 0.33792 0.33861 0.33965 0.34105 0.34761 0.35108 0.36839 0.37663 0.40219 0.41615 0.42781 0.46763 0.54087 0.90184 0.91565 0.96161 0.99035 1.01295 1.32662 RFO step: Lambda=-8.71726985D-08. 1 2 3 0.00111584 0.00000109 0.00000000 0.00000100 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.06449 3.10179 3.51662 3.59604 3.52555 3.06366 3.08077 3.65546 3.57695 3.05076 3.07486 3.57439 2.78006 2.79337 2.79309 2.78535 2.93833 2.09225 2.08785 2.91551 2.09624 2.09024 2.07567 2.08065 2.09721 2.09159 2.08389 2.07750 2.07514 2.07568 2.07674 2.08595 2.08987 2.08406 2.08635 2.07894 1.83893 1.92724 1.97710 1.85280 1.76400 1.89922 1.93416 1.67470 2.06359 1.97422 1.87901 1.93927 1.85274 1.64239 2.07700 1.94883 1.95161 1.99361 1.97006 2.03646 2.00287 2.12965 2.03919 1.88135 1.85160 1.90016 1.92474 1.85817 2.05263 1.86625 1.87065 1.89316 1.90358 1.86971 1.87567 1.82237 1.78430 2.04068 1.98111 1.93244 1.86218 1.92516 1.91263 1.94286 1.91488 1.90570 1.87707 1.81731 1.85104 1.95588 1.98660 1.96223 1.83627 1.84579 1.83259 1.96836 1.96658 1.99641 1.93865 1.80991 1.94054 1.91425 1.93088 1.92627 3.01727 -0.60824 -0.96425 1.69342 1.01029 -2.61522 -3.09758 1.10751 -0.96599 0.90931 -1.16879 3.04089 -1.15754 3.04755 0.97404 0.66476 -1.63259 2.70514 2.73866 -1.36602 0.64873 -1.56536 0.61314 2.62790 0.74736 2.92587 -1.34256 -1.60812 0.67416 2.66602 1.14289 -3.05327 -0.93594 -0.85809 1.22893 -2.93692 3.04912 -1.14705 0.97028 -2.48416 -0.37159 1.72698 -0.77879 -2.83367 1.37958 1.02268 -1.12221 -3.10711 -1.59727 2.54103 0.55613 -1.55383 2.59656 0.59639 1.07532 -1.05748 -3.05764 -2.40167 1.84116 -0.44202 -0.26652 -2.30688 1.69312 1.76615 -0.27421 -2.55739 1.28683 -0.81441 -2.92578 -2.87741 1.30454 -0.80684 -0.84662 -2.94786 1.22395 0.00000 -0.00004 -0.00004 0.00003 0.00001 0.00008 -0.00002 -0.00003 0.00001 0.00001 0.00004 0.00002 -0.00007 -0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00005 -0.00002 0.00003 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00007 0.00002 0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00007 0.00019 0.00015 0.00008 -0.00005 0.00006 0.00009 -0.00001 0.00008 0.00022 -0.00002 0.00006 -0.00012 -0.00016 -0.00001 0.00001 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00001 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0.00064 0.00064 0.00071 0.00068 0.00055 0.00062 0.00059 0.00017 0.00013 0.00018 0.00027 0.00023 0.00028 -0.00003 -0.00012 0.00005 -0.00003 -0.00012 0.00005 -0.00005 -0.00015 0.00003 0.00000 -0.00018 -0.00010 0.00013 -0.00004 0.00003 -0.00004 -0.00021 -0.00014 0.00000 -0.00006 0.00001 0.00008 0.00010 0.00009 -0.00006 -0.00015 -0.00001 -0.00001 0.00004 0.00008 -0.00012 -0.00002 0.00003 0.00007 -0.00009 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00005 0.00000 0.00001 0.00013 -0.00004 -0.00005 -0.00008 0.00005 0.00001 0.00000 0.00005 -0.00003 -0.00009 0.00003 -0.00006 -0.00006 0.00009 0.00007 -0.00009 -0.00005 -0.00013 0.00007 0.00007 0.00009 -0.00007 -0.00001 -0.00005 0.00007 -0.00005 0.00012 -0.00003 0.00004 -0.00007 -0.00001 -0.00006 0.00000 -0.00002 -0.00007 0.00014 0.00006 -0.00014 -0.00010 0.00001 0.00006 -0.00004 0.00012 -0.00006 -0.00005 0.00005 -0.00001 0.00005 -0.00002 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-0.00002 0.00003 0.00004 0.00000 -0.00003 0.00000 -0.00006 0.00002 0.00012 0.00002 -0.00012 0.00004 -0.00001 -0.00004 0.00005 -0.00011 0.00005 -0.00018 0.00013 -0.00027 -0.00001 0.00015 0.00012 -0.00005 0.00001 -0.00010 0.00007 0.00008 -0.00003 0.00002 0.00004 -0.00010 0.00013 -0.00007 0.00020 0.00007 0.00005 -0.00014 -0.00006 -0.00015 0.00005 -0.00007 -0.00002 0.00033 0.00002 -0.00035 0.00001 0.00005 0.00006 0.00007 -0.00017 -0.00002 -0.00008 -0.00006 -0.00003 0.00008 0.00003 0.00004 -0.00018 0.00007 -0.00021 0.00021 0.00001 0.00004 -0.00006 0.00012 -0.00011 -0.00015 0.00004 0.00015 -0.00028 -0.00015 -0.00024 -0.00010 -0.00024 -0.00010 -0.00140 -0.00143 -0.00142 -0.00143 -0.00146 -0.00146 -0.00152 -0.00154 -0.00154 -0.00036 -0.00046 -0.00049 0.00016 0.00054 0.00013 0.00015 0.00054 0.00012 0.00017 0.00056 0.00014 -0.00027 -0.00032 -0.00026 0.00005 0.00023 0.00021 0.00033 0.00052 0.00050 0.00009 0.00028 0.00026 0.00040 0.00052 0.00056 0.00245 0.00258 0.00239 0.00063 0.00075 0.00081 0.00049 0.00061 0.00067 0.00003 0.00002 0.00014 0.00012 0.00011 0.00023 -0.00041 -0.00057 -0.00039 -0.00048 -0.00063 -0.00046 -0.00055 -0.00070 -0.00053 -0.00004 -0.00015 -0.00006 0.00008 -0.00003 0.00006 -0.00021 -0.00032 -0.00023 3.06453 3.10172 3.51656 3.59631 3.52580 3.06383 3.08065 3.65538 3.57704 3.05074 3.07499 3.57469 2.77992 2.79341 2.79300 2.78526 2.93823 2.09227 2.08786 2.91548 2.09627 2.09025 2.07569 2.08067 2.09720 2.09163 2.08388 2.07751 2.07513 2.07568 2.07673 2.08597 2.08992 2.08406 2.08632 2.07894 1.83887 1.92726 1.97722 1.85282 1.76387 1.89926 1.93415 1.67466 2.06364 1.97411 1.87905 1.93910 1.85286 1.64212 2.07699 1.94898 1.95173 1.99356 1.97008 2.03636 2.00294 2.12973 2.03916 1.88138 1.85164 1.90007 1.92487 1.85809 2.05284 1.86632 1.87070 1.89302 1.90352 1.86955 1.87573 1.82230 1.78428 2.04102 1.98113 1.93209 1.86219 1.92520 1.91269 1.94294 1.91471 1.90569 1.87699 1.81725 1.85101 1.95596 1.98663 1.96226 1.83608 1.84586 1.83238 1.96857 1.96659 1.99645 1.93859 1.81003 1.94043 1.91410 1.93092 1.92642 3.01699 -0.60839 -0.96449 1.69332 1.01005 -2.61533 -3.09898 1.10608 -0.96742 0.90787 -1.17025 3.03943 -1.15906 3.04601 0.97250 0.66439 -1.63305 2.70465 2.73882 -1.36548 0.64886 -1.56520 0.61368 2.62802 0.74754 2.92642 -1.34242 -1.60839 0.67384 2.66575 1.14294 -3.05304 -0.93573 -0.85775 1.22946 -2.93642 3.04921 -1.14677 0.97054 -2.48376 -0.37107 1.72755 -0.77634 -2.83109 1.38197 1.02331 -1.12146 -3.10630 -1.59678 2.54164 0.55680 -1.55380 2.59658 0.59654 1.07544 -1.05737 -3.05741 -2.40208 1.84059 -0.44241 -0.26700 -2.30751 1.69267 1.76560 -0.27491 -2.55791 1.28679 -0.81455 -2.92584 -2.87733 1.30451 -0.80677 -0.84683 -2.94817 1.22373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000017 0.005857 0.001116 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.859414e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 2 3 3 3 3 4 7 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 5 6 12 17 7 8 9 15 4 10 11 18 16 19 13 14 15 20 21 16 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.6217 1.6414 1.8609 1.9029 1.8656 1.6212 1.6303 1.9344 1.8928 1.6144 1.6271 1.8915 1.4711 1.4782 1.478 1.4739 1.5549 1.1072 1.1048 1.5428 1.1093 1.1061 1.0984 1.101 1.1098 1.1068 1.1027 1.0994 1.0981 1.0984 1.099 1.1038 1.1059 1.1028 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 5 5 5 6 6 12 7 7 7 8 8 9 4 4 4 10 10 11 3 2 1 1 13 12 12 12 15 15 20 12 12 12 16 16 22 2 2 2 13 13 24 4 4 4 14 14 26 1 1 1 28 28 29 3 3 3 31 31 32 7 7 7 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 7 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 18 18 18 19 19 19 19 19 19 6 12 17 12 17 17 8 9 15 9 15 15 10 11 18 11 18 18 16 19 13 14 14 15 20 21 20 21 21 16 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 119.1144 105.3629 110.4226 113.2795 106.1577 101.0696 108.8173 110.8192 95.953 118.2351 113.1145 107.6592 111.1123 106.1541 94.102 119.0036 111.6599 111.8193 114.2255 112.8763 116.6806 114.7558 122.02 116.8367 107.7935 106.0887 108.8713 110.2795 106.4652 117.6073 106.9283 107.1805 108.4702 109.067 107.1264 107.4681 104.4144 102.2328 116.9225 113.5093 110.7204 106.6953 110.3034 109.5856 111.3179 109.7145 109.1888 107.5482 104.1242 106.0569 112.0636 113.8237 112.4273 105.2103 105.7559 104.9996 112.7786 112.6765 114.3857 111.0764 103.7 111.1845 109.6783 110.6312 110.367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 5 5 6 6 17 17 5 5 5 6 6 6 12 12 12 8 9 15 7 7 7 8 8 8 9 9 9 10 11 18 4 4 4 10 10 10 11 11 11 3 3 3 2 2 2 1 1 1 14 14 14 1 1 1 13 13 13 12 12 12 20 20 20 21 21 21 12 12 12 22 22 22 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 7 7 7 12 12 12 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 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 7 7 7 15 15 15 15 15 15 15 15 15 4 4 4 18 18 18 18 18 18 18 18 18 16 16 16 19 19 19 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 13 14 13 14 13 14 28 29 30 28 29 30 28 29 30 19 19 19 13 24 25 13 24 25 13 24 25 16 16 16 31 32 33 31 32 33 31 32 33 14 26 27 34 35 36 15 20 21 15 20 21 16 22 23 16 22 23 2 24 25 2 24 25 2 24 25 4 26 27 4 26 27 4 26 172.8768 -34.8497 -55.2476 97.0259 57.8852 -149.8413 -177.478 63.4556 -55.3473 52.0995 -66.9669 174.2301 -66.322 174.6116 55.8086 38.0878 -93.5403 154.9933 156.9136 -78.2675 37.1696 -89.6884 35.1306 150.5676 42.8208 167.6398 -76.9232 -92.1382 38.6268 152.7516 65.4829 -174.9395 -53.6256 -49.1648 70.4128 -168.2734 174.7015 -65.7209 55.593 -142.3316 -21.2906 98.9489 -44.6215 -162.3575 79.0443 58.5953 -64.2978 -178.0243 -91.5167 145.5903 31.8637 -89.0281 148.7718 34.1708 61.6111 -60.5889 -175.19 -137.6056 105.4905 -25.3261 -15.2707 -132.1746 97.0088 101.1931 -15.7108 -146.5274 73.73 -46.662 -167.6348 -164.8636 74.7444 -46.2284 -48.5078 -168.8998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2717999999999 AuxInfo=1/0/N:19,17,18,14,13,16,15,12,5,6,10,11,8,9,7,4,1,3,2/E:(9,10)(11,12)(13,14)/CRV:9.1,10.1,11.1,12.1,13.1,14.1/rA:36SSSOO1O1OO1O1O1O1NCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s1;s2;s2;s2;s3;s3;s1;s12;s12;s2s13;s4s14;s1;s3;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.201803 0.000000 4.340089 5.395895 0.000000 3.534714 5.588518 1.699294 0.000000 1.446546 5.640664 4.813445 3.692998 0.000000 1.462954 3.867565 3.493981 3.271512 2.482024 0.000000 4.792248 1.681809 5.175271 5.828015 6.197108 3.946839 0.000000 5.491330 1.439651 6.300960 6.536668 6.901864 5.246650 2.510689 0.000000 3.826904 1.454065 6.160339 6.114622 5.221525 3.772803 2.524490 2.481861 0.000000 5.685477 6.656746 1.435017 2.514322 5.989762 4.900096 6.376511 7.418767 7.526030 0.000000 4.289434 4.194453 1.453673 2.490506 5.146521 3.423239 4.006343 4.955754 5.171352 2.482711 0.000000 1.726596 3.865532 4.180117 3.146749 2.544104 2.591304 4.862125 4.850864 3.852191 5.408558 3.874866 0.000000 2.773082 2.711766 4.531060 3.911273 3.914666 3.213777 3.991895 3.466171 2.984717 5.751590 3.742038 1.480714 0.000000 2.734599 5.047006 3.832555 2.390799 2.926359 3.438285 5.937017 5.891561 5.257877 4.783589 3.863235 1.481706 2.525996 0.000000 3.261020 1.727437 3.941943 3.938403 4.589354 2.982083 2.625736 2.647657 2.600574 5.194211 2.830288 2.554779 1.533717 3.479775 0.000000 3.639577 5.210564 2.692695 1.433506 3.959036 3.761198 5.819696 5.953268 5.789067 3.418496 2.813501 2.566518 3.115683 1.536848 3.487220 0.000000 1.723406 4.008438 5.873823 5.205041 2.613980 2.606877 4.780347 5.251609 3.068856 7.270250 5.561477 2.716206 3.205885 4.048956 3.749919 5.121176 0.000000 4.108684 5.733686 1.712015 2.619149 4.449818 2.974078 5.230733 6.879306 6.218053 2.617756 2.642971 4.628741 5.194099 4.583600 4.556958 3.891352 5.562487 0.000000 6.051881 2.644034 6.498325 7.246500 7.456401 5.218853 1.434233 2.957714 3.197821 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120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74090 1.22760 0.97439 1.00744 1.16344 0.34707 1.80088 1.80031 1.79770 0.20757 0.20781 0.20920 0.76311 0.75414 0.71583 0.31494 0.31574 0.42018 0.74094 1.22754 0.97486 1.00663 1.17549 0.33951 1.80137 1.79927 1.79834 0.20771 0.20799 0.20863 0.76948 0.73861 0.72519 0.40797 0.30171 0.38696 0.74092 1.22757 0.97440 1.00740 1.18136 0.30478 1.80024 1.79856 1.80030 0.20766 0.20862 0.20802 0.75033 0.72685 0.75779 0.23708 0.37977 0.43841 1.13240 0.85931 0.93889 0.94897 1.25176 1.13059 1.04395 0.46893 0.40136 0.27592 1.13254 0.85904 0.95830 1.02385 1.04051 1.15867 1.21281 0.31787 0.41042 0.44504 1.13247 0.85917 0.94394 1.03086 1.24463 1.05912 1.12314 0.48741 0.34122 0.38911 1.13241 0.85929 0.94343 0.94015 1.09984 1.22864 1.09577 0.34041 0.43315 0.35001 1.13253 0.85903 0.95860 1.01588 1.14745 1.17321 1.09333 0.38687 0.40487 0.36904 1.13249 0.85912 0.94956 1.02113 1.24279 0.98778 1.19234 0.48589 0.27362 0.44514 1.13254 0.85902 0.96231 1.00905 1.09159 1.08276 1.23715 0.34749 0.33577 0.45941 1.13249 0.85911 0.95056 1.03062 1.00108 1.22548 1.19593 0.26788 0.47034 0.45812 1.15930 0.83100 0.81158 0.77626 0.92346 1.18058 0.94464 0.15583 0.42719 0.20526 1.17429 0.81428 0.72394 0.65578 0.84784 0.88257 0.90348 0.14020 0.11184 0.16616 1.17435 0.81421 0.73240 0.63107 0.81712 0.88935 0.91733 0.12078 0.08116 0.18551 1.17408 0.81409 0.71861 0.76531 0.83420 0.94619 0.98005 0.03287 0.13839 0.21330 1.17438 0.81421 0.74937 0.60765 0.95099 0.91953 0.73330 0.17359 0.07661 0.04085 1.17400 0.81422 0.72319 0.81022 0.90637 0.93596 0.97718 0.12608 0.17561 0.22811 1.17399 0.81428 0.72593 0.80917 1.00568 0.98284 0.83634 0.22007 0.20186 0.08557 1.17431 0.81438 0.75112 0.66251 0.75032 0.96758 0.93977 0.06796 0.18686 0.17111 0.50510 0.21112 0.50617 0.22156 0.50695 0.26278 0.49551 0.21415 0.48857 0.19105 0.46728 0.15912 0.51013 0.25155 0.51109 0.24837 0.47551 0.16654 0.49529 0.19801 0.49585 0.21904 0.49328 0.21106 0.49554 0.21273 0.47172 0.16371 0.51083 0.23715 0.50979 0.24310 0.51460 0.24562 -1.1460 2.1288 -0.3325 2.4404 -153.3920 -146.2561 -121.6810 3.1519 10.5491 8.3479 -12.9490 -5.8130 18.7620 3.1519 10.5491 8.3479 -68.2297 62.2237 -15.1075 -87.1320 2.2942 -55.4961 19.9392 -9.1963 -20.7119 0.8878 -4631.5624 -2533.6138 -1047.0422 347.3903 209.4277 153.0809 -97.7552 15.4425 -57.4250 -1332.3277 -841.0267 -548.3055 71.4137 37.3985 3.1752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2717999999999 AuxInfo=1/0/N:19,17,18,14,13,16,15,12,5,6,10,11,8,9,7,4,1,3,2/E:(9,10)(11,12)(13,14)/CRV:9.1,10.1,11.1,12.1,13.1,14.1/rA:36SSSOO1O1OO1O1O1O1NCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s1;s2;s2;s2;s3;s3;s1;s12;s12;s2s13;s4s14;s1;s3;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.517000 0.000000 4.553720 5.816184 0.000000 3.409955 5.833663 1.892842 0.000000 1.621657 6.119432 5.052944 3.560132 0.000000 1.641397 4.189622 3.821790 3.378584 2.813213 0.000000 5.127933 1.865642 5.513898 6.059954 6.707492 4.183469 0.000000 5.938899 1.621219 6.787477 6.884761 7.491657 5.734968 2.839043 0.000000 4.151056 1.630272 6.690250 6.382721 5.705112 4.106304 2.881046 2.790506 0.000000 6.026498 7.289152 1.614393 2.896634 6.281788 5.375450 6.927128 8.107299 8.258644 0.000000 4.668471 4.568626 1.627147 2.818558 5.610798 3.873675 4.252427 5.351388 5.709256 2.793065 0.000000 1.860916 4.073600 4.411363 3.110440 2.773407 2.927725 5.136676 5.132112 4.086813 5.780095 4.217569 0.000000 2.849149 2.822282 4.791015 3.967116 4.124934 3.437603 4.175959 3.691333 3.101297 6.203624 4.070941 1.478039 0.000000 2.816505 5.260997 4.055070 2.418398 3.042458 3.786260 6.208797 6.150165 5.498742 5.125020 4.198682 1.473945 2.582114 0.000000 3.373313 1.934389 4.134675 3.963347 4.837922 3.174809 2.823306 2.971947 2.883219 5.599139 3.048184 2.584055 1.554895 3.514116 0.000000 3.668311 5.505777 2.834141 1.471144 3.971292 4.046304 6.119462 6.307969 6.124950 3.700380 3.108731 2.580779 3.262918 1.542820 3.580550 0.000000 1.902941 4.341564 6.285108 5.265101 2.899064 2.837920 5.208304 5.729836 3.316567 7.823577 6.102614 2.905862 3.310784 4.205637 3.979621 5.301677 0.000000 4.265374 6.139524 1.891488 2.769979 4.661363 3.123517 5.528617 7.407381 6.704375 2.904848 2.917738 4.890654 5.436760 4.870403 4.748569 4.097083 5.904148 0.000000 6.551732 2.794601 6.798877 7.488710 8.142248 5.599156 1.478189 3.114554 3.681281 8.110834 5.453081 6.538520 5.461614 7.624854 4.156935 7.511341 6.428812 6.804643 0.000000 3.064082 2.644029 5.777460 4.937924 4.390034 3.773077 4.234753 3.517618 2.396648 7.243958 5.030888 2.100138 1.107171 3.405284 2.181094 4.306492 2.834033 6.213347 5.397443 0.000000 3.779327 3.400579 5.156892 4.293899 4.844573 4.453128 4.865838 3.818180 3.869410 6.398163 4.378237 2.076144 1.104845 2.649186 2.197555 3.244326 4.266971 6.109423 6.043189 1.771985 0.000000 3.699427 5.622371 4.928287 3.364957 3.882418 4.790420 6.797225 6.273593 5.862610 5.862335 4.921751 2.086904 2.837265 1.109281 3.994570 2.166840 4.777979 5.921819 8.144321 3.556847 2.491397 0.000000 2.770109 6.096555 4.405423 2.557447 2.381351 3.904464 6.956060 7.111343 6.142523 5.381972 4.884067 2.087854 3.464864 1.106106 4.405539 2.172260 4.239668 4.937439 8.406301 4.130422 3.662912 1.782307 0.000000 4.285516 2.450749 3.929022 4.052810 5.633740 3.993732 3.088427 2.974935 3.751838 5.213783 2.580232 3.283911 2.273938 3.851618 1.098398 3.539453 5.057548 4.898340 4.261469 3.040428 2.451358 4.220692 4.843464 0.000000 2.913396 2.420057 3.548848 3.546573 4.386319 2.261016 2.644631 3.746861 3.146763 5.115614 2.662792 2.726606 2.235125 3.643550 1.101030 3.593700 3.752222 3.814008 4.109948 2.812109 3.080475 4.379445 4.348249 1.809562 0.000000 4.055110 4.838241 2.765351 2.128134 4.717149 4.199732 5.433373 5.472516 5.703097 3.699266 2.460605 2.799045 2.941524 2.203830 2.940984 1.109795 5.519618 4.250222 6.748209 4.047159 2.807538 2.623530 3.099686 2.631272 3.131968 0.000000 4.630308 6.504558 3.389012 2.116831 4.670050 5.093198 7.148248 7.173665 7.156359 3.798020 3.838659 3.493751 4.189641 2.181154 4.591598 1.106822 6.257795 4.797049 8.507567 5.214829 3.960954 2.412051 2.573931 4.420486 4.675706 1.806701 0.000000 2.470354 3.384498 6.328297 5.554654 3.801973 2.966890 4.320141 4.767440 2.229720 7.918099 5.870564 3.101739 2.991073 4.546355 3.419717 5.502701 1.102749 6.041297 5.453118 2.337956 3.982724 5.067983 4.824013 4.514558 3.297875 5.498157 6.520663 0.000000 2.418844 5.086750 6.737949 5.794897 3.080531 3.035326 5.676372 6.553196 3.975041 8.261439 6.695154 3.839569 4.341775 5.033700 4.832233 6.056974 1.099367 6.052048 6.838414 3.900971 5.332992 5.696394 4.904287 5.912376 4.418557 6.345995 7.010069 1.826321 0.000000 2.446018 4.910502 6.886458 5.640587 3.047354 3.742143 6.036524 6.119012 3.849748 8.364397 6.732589 2.976043 3.471795 4.151298 4.493528 5.466517 1.098116 6.682098 7.233610 2.894193 4.229860 4.508470 4.118030 5.522962 4.472705 5.761295 6.311929 1.843956 1.826365 0.000000 4.608075 7.094839 2.423714 2.895978 4.618712 3.702138 6.583035 8.384831 7.552785 2.999745 3.787737 5.324384 6.097964 5.099626 5.614855 4.352087 6.334259 1.098403 7.879814 6.881748 6.734870 6.152913 4.946950 5.794441 4.717428 4.738176 4.883021 6.639613 6.402857 7.034244 0.000000 5.141295 6.393561 2.431941 3.750786 5.669102 3.798657 5.474030 7.605373 7.067816 3.172754 3.145928 5.772809 6.129275 5.843541 5.210793 4.989169 6.635720 1.098965 6.595895 6.875665 6.808270 6.869088 5.993640 5.261470 4.250759 4.970403 5.676779 6.648844 6.734529 7.494390 1.830008 0.000000 3.309864 5.389225 2.424237 2.767971 3.886629 2.041456 4.890139 6.778612 5.770468 3.769689 3.055770 4.165942 4.716101 4.421029 4.100692 3.971294 4.848576 1.103835 6.233382 5.373333 5.520846 5.504339 4.491174 4.474482 3.090035 4.134711 4.843564 4.983800 4.970805 5.676303 1.832979 1.851453 0.000000 7.090434 2.874097 7.194311 7.857905 8.695978 6.295812 2.140990 2.580282 3.965472 8.438019 5.716164 6.798349 5.564657 7.827011 4.314589 7.692074 6.962649 7.459506 1.105913 5.503573 5.960711 8.215555 8.703056 4.232688 4.526316 6.828833 8.626088 5.953372 7.497712 7.656564 8.542025 7.289612 6.938447 0.000000 7.052533 3.699639 6.721006 7.663376 8.587836 5.901718 2.042911 4.053490 4.647109 7.916804 5.421479 7.139619 6.169848 8.123705 4.743696 7.834281 7.122143 6.638914 1.102839 6.239024 6.762326 8.720869 8.876084 4.727960 4.528201 7.065712 8.806370 6.219063 7.454017 7.997868 7.723828 6.257724 6.199526 1.805741 0.000000 6.790912 3.180308 7.599807 8.160890 8.378974 5.889896 2.140907 3.580571 3.582795 8.981696 6.347843 6.952062 5.910334 8.162592 4.771336 8.214198 6.379486 7.420963 1.104050 5.655150 6.570008 8.685906 8.880112 5.065640 4.690860 7.528963 9.249370 5.363347 6.680468 7.188693 8.463273 7.236749 6.744601 1.817251 1.811822 0.000000 0.3353804 0.2058539 0.1603238 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= 242 242 242 242 243 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 62575 LenC2= 11081 LenP2D= 32981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.26D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2124.40986683887 -2124.38466807422 0.025198764650 -2125.16895409909 -0.784286024866 -2125.25716861849 -0.088214519401 -2125.56769098907 -0.310522370579 -2125.58542511856 -0.017734129490 -2125.59288138813 -0.007456269570 -2125.59355280544 -0.000671417305 -2125.59360739579 -0.000054590352 -2125.59361142555 -0.000004029764 -2125.59367914629 -0.000067720739 -2125.59367861716 0.000000529133 -2125.59367988931 -0.000001272150 -2125.59368013994 -0.000000250628 -2125.59368016383 -0.000000023891 -2125.59368016515 -0.000000001327 -2125.59368016556 -0.000000000407 -2125.59368016553 0.000000000029 -2125.59368016548 0.000000000047 -2125.59368017 19 2.122698867679e+03 -9.726585233402e+03 3.125444155586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.50870504e-01 8.37523400e-01 -1.30797288e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.079819559 0.013814207 0.081647665 0.087698021 -0.050890742 -0.048710982 0.014001451 0.094260443 -0.049110099 0.024818091 0.045694173 -0.001403878 0.153195942 0.101746022 -0.014495617 -0.020826774 -0.127930896 -0.110266867 0.031736522 -0.029296315 -0.039238535 -0.118181925 -0.079828672 0.135684981 -0.034420591 0.168682492 -0.048652552 0.136965968 -0.141902068 0.020967546 -0.166257640 -0.034967445 0.050113554 0.001813186 -0.020397914 0.046305947 -0.009391296 0.019978331 0.011137086 0.008878238 0.012684665 0.006088255 0.084511521 -0.036126062 -0.000064297 0.003408183 0.006541336 0.018674520 -0.082772459 0.043379664 -0.004128462 -0.008769925 0.049052826 -0.083513074 -0.012412809 -0.007747194 -0.009947479 0.002543871 -0.008012531 -0.000288402 0.003170470 0.006075494 -0.008118828 -0.001181620 -0.001447005 -0.003992958 -0.008684319 -0.006449434 0.003814836 -0.017754708 0.007856114 -0.000687813 -0.021151486 0.011200033 0.010064115 0.000398046 0.000299610 0.000876820 -0.005046679 0.002702116 0.004093421 0.014058084 -0.005501126 0.002516944 0.012409754 -0.004316524 -0.003728913 0.010746037 -0.002277161 0.004215601 0.004021816 -0.005245516 0.010139188 0.000386316 -0.011065595 0.008194747 0.005997066 -0.010886311 0.013953615 -0.005056036 -0.001579309 0.001384127 -0.002971549 -0.000800423 -0.001143705 -0.006059208 0.002700715 -0.002380509 0.168682492 0.051057112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2125.82678346786 -2125.82679203838 -0.000008570521 -2125.82678953783 0.000002500557 -2125.82679216930 -0.000002631478 -2125.82679224164 -0.000000072340 -2125.82679225180 -0.000000010156 -2125.82679225813 -0.000000006326 -2125.82679225836 -0.000000000229 -2125.82679225838 -0.000000000022 -2125.82679225837 0.000000000003 -2125.82679226 10 2.118586829386e+03 -9.428279004468e+03 2.980134051416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.323253 -88.318532 -88.316355 -18.815647 -18.811049 -18.792703 -18.792147 -18.790948 -18.790601 -18.786001 -18.782710 -14.064438 -9.986107 -9.973759 -9.970990 -9.967867 -9.962427 -9.956748 -9.956325 -7.913748 -7.909619 -7.907547 -5.933429 -5.932507 -5.930707 -5.929446 -5.928148 -5.927334 -5.926552 -5.926290 -5.924268 -1.005534 -1.005026 -0.995725 -0.932119 -0.928966 -0.904552 -0.903411 -0.898268 -0.874995 -0.756918 -0.740171 -0.733766 -0.697896 -0.667842 -0.630458 -0.617753 -0.592441 -0.582244 -0.551940 -0.510811 -0.488302 -0.485775 -0.474308 -0.461757 -0.455466 -0.451891 -0.447365 -0.440560 -0.434713 -0.424816 -0.424025 -0.416996 -0.408115 -0.405595 -0.403457 -0.401168 -0.394839 -0.389572 -0.384295 -0.377645 -0.367840 -0.347544 -0.340498 -0.281351 -0.279932 -0.278643 -0.274621 -0.272042 -0.270237 -0.268256 -0.266004 -0.263609 -0.261896 -0.260768 -0.257101 -0.250932 -0.249698 -0.227842 -0.131794 -0.129776 -0.110047 -0.074605 -0.069190 -0.054804 -0.031512 -0.028711 -0.015880 -0.008046 -0.001350 0.006137 0.045546 0.052496 0.058637 0.073726 0.086953 0.092965 0.101696 0.107026 0.107852 0.116322 0.126738 0.130317 0.146502 0.147463 0.153894 0.159977 0.162191 0.164492 0.167373 0.171365 0.186481 0.189169 0.207409 0.221428 0.228255 0.229467 0.232556 0.240539 0.242051 0.247041 0.257570 0.262085 0.271137 0.287535 0.295636 0.305725 0.307043 0.324513 0.341163 0.359238 0.370307 0.392303 0.418416 0.433583 0.450972 0.461000 0.486915 0.489744 0.502379 0.532043 0.541745 0.556631 0.566172 0.584210 0.597398 0.606404 0.613374 0.627403 0.634935 0.644896 0.653573 0.661302 0.667718 0.671679 0.689764 0.709875 0.723805 0.736158 0.742275 0.752166 0.766203 0.786833 0.793444 0.801255 0.815931 0.825993 0.838015 0.847505 0.861476 0.863572 0.869146 0.880741 0.895301 0.905203 0.934898 0.939242 0.950482 0.967231 0.986240 1.006614 1.014678 1.024720 1.032514 1.059967 1.068739 1.070818 1.077685 1.083869 1.101680 1.129631 1.145066 1.174548 1.180081 1.189688 1.248800 1.262101 1.309289 1.348403 1.368353 1.388332 1.430430 1.453212 1.478431 1.548855 1.633272 1.665497 5.016328 5.036423 5.040703 5.048372 5.057806 5.072991 5.090212 5.114300 5.140723 7.199122 7.238494 7.269399 22.436846 22.478306 22.480090 22.517284 22.521285 22.563592 22.606446 31.430475 41.376026 41.380832 41.387912 41.393267 41.408768 41.429088 41.455266 41.470878 191.414213 191.459622 191.491789 121.098513 121.098372 121.098227 29.118689 29.118607 29.118827 29.118919 29.118627 29.118938 29.118732 29.119148 22.048823 15.958517 15.958834 15.953921 15.958035 15.953231 15.952846 15.958797 18.407915 18.406866 18.406758 17.470899 17.475495 17.477620 17.469695 17.475165 17.469679 17.476669 17.474526 17.476648 2.569827 2.570542 2.555766 2.629276 2.701407 2.875259 2.866881 2.847650 1.957141 1.710342 1.957162 1.914387 1.831583 1.937025 1.840138 2.004936 2.551958 2.358061 1.815599 1.504449 1.764367 1.570313 1.625277 1.870259 1.678605 1.850945 1.847765 1.841311 1.852760 1.537737 1.156493 1.497059 1.468637 1.315984 1.491645 1.687415 1.687705 1.780918 1.665287 1.400247 1.637147 2.085212 1.858238 2.104576 2.284262 2.257730 2.139348 2.201361 2.219928 2.181662 2.262908 2.295645 2.247085 2.299576 2.337664 2.416406 2.386070 2.011942 3.353326 3.363464 3.273224 2.977406 2.987130 2.938573 2.628236 2.715929 2.596726 2.819269 2.843191 2.920239 1.541170 1.763496 1.854546 1.449724 1.510725 1.389650 1.345739 1.321389 1.413723 1.300520 1.509637 1.385220 1.174291 1.330261 1.276497 1.265549 1.069791 1.523279 1.430584 1.163001 1.636723 1.610840 1.535670 1.524071 1.283538 1.399806 1.335103 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2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74106 1.22734 0.97788 1.00559 1.15435 0.54351 1.79753 1.79739 1.79501 0.20861 0.20908 0.21009 0.71060 0.70414 0.66664 0.36959 0.41030 0.43189 0.74111 1.22727 0.97860 1.00483 1.16997 0.54628 1.79817 1.79552 1.79549 0.20924 0.20894 0.20976 0.71170 0.68221 0.67205 0.46070 0.33543 0.43101 0.74109 1.22730 0.97808 1.00543 1.17415 0.51713 1.79591 1.79557 1.79813 0.20830 0.20973 0.20964 0.69516 0.67287 0.70600 0.26899 0.42989 0.51483 1.13269 0.85907 0.96445 0.96108 1.27916 1.00478 1.02558 0.48590 0.40281 0.28790 1.13288 0.85887 0.98160 1.02183 0.92578 1.11443 1.21866 0.33464 0.45120 0.49073 1.13281 0.85900 0.97073 1.02044 1.22283 1.04989 1.00178 0.51143 0.40990 0.38851 1.13272 0.85904 0.97037 0.94728 1.07233 1.17271 1.05639 0.34980 0.42472 0.39745 1.13289 0.85887 0.98269 1.01907 1.11882 1.14581 0.98869 0.43772 0.44966 0.38557 1.13285 0.85894 0.97660 1.01851 1.23961 0.84376 1.18168 0.51531 0.29364 0.48614 1.13290 0.85885 0.98499 1.01652 0.99631 1.03117 1.22385 0.37080 0.38409 0.49917 1.13285 0.85893 0.97777 1.02264 0.87121 1.20110 1.19073 0.30036 0.48495 0.49862 1.15953 0.83084 0.82991 0.78171 0.92019 1.16677 0.87496 0.10992 0.41835 0.25758 1.17429 0.81428 0.72866 0.64975 0.83451 0.88817 0.91877 0.09598 0.11478 0.16037 1.17433 0.81422 0.73551 0.62766 0.82901 0.90043 0.90454 0.12989 0.09426 0.17449 1.17444 0.81395 0.73642 0.78201 0.69955 0.94223 0.97283 0.07970 0.14272 0.22401 1.17442 0.81423 0.74900 0.60972 0.94166 0.91527 0.73188 0.17509 0.08536 0.03106 1.17431 0.81416 0.73708 0.81657 0.84298 0.86753 0.97700 0.13502 0.16905 0.21263 1.17431 0.81414 0.74001 0.83316 0.99938 0.95277 0.73607 0.21329 0.18500 0.10398 1.17436 0.81442 0.75122 0.67242 0.75991 0.91301 0.96009 0.07698 0.17738 0.18811 0.50796 0.20860 0.50852 0.22519 0.50659 0.25505 0.50176 0.20375 0.50162 0.18661 0.49142 0.16026 0.50867 0.26269 0.51190 0.25598 0.49076 0.17864 0.50023 0.20789 0.50033 0.22188 0.49943 0.21188 0.50071 0.22363 0.48435 0.15608 0.50603 0.23872 0.50698 0.24263 0.51192 0.24988 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S S O O O O O O O O N C C C C C C C H H H H H H H H H H H H H H H H H 1.039389 1.021719 1.051791 -0.403426 -0.530603 -0.567321 -0.382800 -0.519788 -0.547028 -0.498647 -0.539166 -0.349754 -0.379576 -0.384334 -0.567858 -0.227680 -0.746316 -0.752106 -0.487920 0.283440 0.266295 0.238354 0.294484 0.311771 0.348318 0.228634 0.232115 0.330600 0.291879 0.277789 0.288681 0.275658 0.359571 0.255246 0.250390 0.238202 0.00000 -4.01573960e-01 7.18768438e-01 1.65012805e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0207 1.8269 0.4194 2.1343 -156.9472 -144.8687 -123.1981 6.7504 10.2869 9.6078 -15.2758 -3.1974 18.4732 6.7504 10.2869 9.6078 -76.3195 68.8310 -0.6994 -94.8189 -18.1626 -58.1007 25.5920 -13.2054 -22.3784 -1.3952 -5272.5739 -2849.6642 -1141.8244 417.0119 284.7893 203.1409 -134.5812 55.1917 -84.8757 -1513.1136 -949.7173 -613.8835 77.6489 53.2548 5.7262 0 -2125.8267923 5.439E-9 2.35E-5 -11.3572163,-2.3771836,13.7343999,5.0187729,7.648058,7.1431362 C01 [X(C7H17N1O8S3)] -0.401574 0.7187684 0.1650128 @ -0.000006433 -0.000081670 0.000023873 0.000078560 0.000048519 -0.000019479 0.000003494 -0.000002582 -0.000024764 0.000001991 0.000040253 0.000052903 0.000008105 -0.000005307 -0.000012636 0.000011307 0.000029390 0.000023235 -0.000005877 0.000005045 -0.000015464 -0.000056166 -0.000025661 0.000046241 0.000004558 -0.000020098 0.000008090 -0.000000988 -0.000010143 0.000013577 -0.000035925 -0.000019926 0.000023698 0.000038817 0.000027969 -0.000013628 -0.000014455 -0.000049288 -0.000042314 -0.000013168 0.000000127 -0.000020477 -0.000013155 0.000064179 0.000054886 0.000020423 -0.000021287 -0.000070387 -0.000024566 0.000015714 -0.000006247 -0.000006066 -0.000013202 -0.000038059 0.000001349 0.000014185 -0.000009427 0.000000318 0.000005601 -0.000003861 -0.000001715 0.000010037 0.000003865 0.000008247 -0.000000814 -0.000000284 0.000007793 -0.000000579 0.000003676 0.000002573 -0.000016038 -0.000029786 -0.000008453 -0.000015511 -0.000010294 0.000000733 -0.000003211 0.000005787 -0.000001391 -0.000009266 0.000009413 0.000006612 -0.000002491 -0.000011014 0.000012707 0.000014940 0.000012282 -0.000005281 -0.000009077 0.000011639 0.000001642 0.000008834 0.000010859 -0.000002708 0.000008461 -0.000003591 -0.000008156 0.000011037 0.000010204 -0.000003028 0.000001288 0.000004256 -0.000007505 -0.000003707 0.000009938 0.000005808 0.000004278 0.000003292 322.2717999999999 AuxInfo=1/0/N:19,17,18,14,13,16,15,12,5,6,10,11,8,9,7,4,1,3,2/E:(9,10)(11,12)(13,14)/CRV:9.1,10.1,11.1,12.1,13.1,14.1/rA:36SSSOO1O1OO1O1O1O1NCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s1;s2;s2;s2;s3;s3;s1;s12;s12;s2s13;s4s14;s1;s3;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000245093 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C7H17NO8S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2717999999999 0 1 AuxInfo=1/0/N:19,17,18,14,13,16,15,12,5,6,10,11,8,9,7,4,1,3,2/E:(9,10)(11,12)(13,14)/CRV:9.1,10.1,11.1,12.1,13.1,14.1/rA:36SSSOO1O1OO1O1O1O1NCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s1;s2;s2;s2;s3;s3;s1;s12;s12;s2s13;s4s14;s1;s3;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3145.inp" -scrdir="/scratch/" chk=000245093-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000245093 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 32 32 32 16 16 16 16 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 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 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 0 0 0 2 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 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| 0.000406 0.000084 0.137302 0.028820 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.677012e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2203.7313296999 248 560 248 89 89 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2717999999999 AuxInfo=1/0/N:19,17,18,14,13,16,15,12,5,6,10,11,8,9,7,4,1,3,2/E:(9,10)(11,12)(13,14)/CRV:9.1,10.1,11.1,12.1,13.1,14.1/rA:36SSSOO1O1OO1O1O1O1NCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s1;s2;s2;s2;s3;s3;s1;s12;s12;s2s13;s4s14;s1;s3;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.516999 0.000000 4.553720 5.816184 0.000000 3.409955 5.833663 1.892843 0.000000 1.621657 6.119432 5.052944 3.560132 0.000000 1.641397 4.189622 3.821790 3.378584 2.813213 0.000000 5.127932 1.865643 5.513898 6.059954 6.707491 4.183469 0.000000 5.938899 1.621220 6.787477 6.884761 7.491658 5.734968 2.839043 0.000000 4.151056 1.630272 6.690251 6.382721 5.705112 4.106305 2.881047 2.790506 0.000000 6.026498 7.289151 1.614393 2.896634 6.281788 5.375450 6.927127 8.107300 8.258644 0.000000 4.668471 4.568626 1.627146 2.818558 5.610798 3.873674 4.252427 5.351389 5.709257 2.793064 0.000000 1.860916 4.073600 4.411363 3.110440 2.773408 2.927726 5.136676 5.132112 4.086814 5.780095 4.217569 0.000000 2.849149 2.822281 4.791015 3.967116 4.124934 3.437603 4.175958 3.691332 3.101297 6.203624 4.070941 1.478039 0.000000 2.816505 5.260997 4.055070 2.418398 3.042458 3.786260 6.208797 6.150165 5.498743 5.125020 4.198682 1.473945 2.582115 0.000000 3.373313 1.934389 4.134675 3.963347 4.837922 3.174809 2.823307 2.971947 2.883220 5.599139 3.048185 2.584054 1.554894 3.514115 0.000000 3.668312 5.505777 2.834142 1.471144 3.971292 4.046304 6.119462 6.307969 6.124951 3.700380 3.108731 2.580779 3.262918 1.542820 3.580550 0.000000 1.902941 4.341563 6.285108 5.265100 2.899063 2.837920 5.208304 5.729836 3.316567 7.823576 6.102614 2.905861 3.310784 4.205636 3.979620 5.301676 0.000000 4.265374 6.139523 1.891487 2.769979 4.661363 3.123517 5.528616 7.407381 6.704376 2.904848 2.917737 4.890655 5.436760 4.870403 4.748568 4.097083 5.904148 0.000000 6.551732 2.794601 6.798877 7.488709 8.142247 5.599156 1.478189 3.114554 3.681281 8.110833 5.453081 6.538520 5.461613 7.624854 4.156935 7.511341 6.428811 6.804642 0.000000 3.064082 2.644028 5.777460 4.937924 4.390034 3.773077 4.234752 3.517618 2.396648 7.243958 5.030889 2.100138 1.107172 3.405284 2.181094 4.306492 2.834032 6.213347 5.397443 0.000000 3.779327 3.400579 5.156892 4.293899 4.844573 4.453129 4.865838 3.818180 3.869411 6.398163 4.378237 2.076144 1.104846 2.649186 2.197555 3.244326 4.266971 6.109423 6.043189 1.771986 0.000000 3.699428 5.622371 4.928288 3.364957 3.882419 4.790421 6.797225 6.273593 5.862610 5.862335 4.921752 2.086904 2.837266 1.109281 3.994570 2.166840 4.777978 5.921819 8.144322 3.556848 2.491397 0.000000 2.770109 6.096555 4.405424 2.557447 2.381351 3.904464 6.956059 7.111343 6.142524 5.381972 4.884067 2.087854 3.464865 1.106106 4.405538 2.172260 4.239668 4.937439 8.406301 4.130423 3.662912 1.782307 0.000000 4.285516 2.450748 3.929022 4.052810 5.633740 3.993732 3.088426 2.974935 3.751838 5.213783 2.580232 3.283911 2.273938 3.851618 1.098398 3.539453 5.057548 4.898339 4.261468 3.040428 2.451359 4.220693 4.843464 0.000000 2.913396 2.420057 3.548848 3.546573 4.386319 2.261016 2.644630 3.746861 3.146763 5.115614 2.662792 2.726606 2.235124 3.643550 1.101030 3.593700 3.752222 3.814008 4.109947 2.812109 3.080475 4.379446 4.348249 1.809561 0.000000 4.055110 4.838241 2.765352 2.128134 4.717150 4.199733 5.433373 5.472517 5.703098 3.699266 2.460605 2.799045 2.941525 2.203830 2.940984 1.109795 5.519618 4.250222 6.748209 4.047160 2.807538 2.623530 3.099686 2.631272 3.131969 0.000000 4.630308 6.504558 3.389012 2.116831 4.670050 5.093198 7.148247 7.173666 7.156360 3.798020 3.838659 3.493752 4.189641 2.181154 4.591598 1.106822 6.257795 4.797048 8.507567 5.214830 3.960954 2.412052 2.573932 4.420486 4.675706 1.806701 0.000000 2.470354 3.384498 6.328297 5.554654 3.801973 2.966891 4.320141 4.767441 2.229721 7.918099 5.870565 3.101739 2.991072 4.546356 3.419717 5.502701 1.102749 6.041297 5.453118 2.337956 3.982725 5.067983 4.824013 4.514558 3.297876 5.498157 6.520663 0.000000 2.418844 5.086749 6.737949 5.794896 3.080531 3.035326 5.676371 6.553196 3.975040 8.261438 6.695153 3.839569 4.341774 5.033700 4.832233 6.056974 1.099367 6.052048 6.838413 3.900971 5.332993 5.696395 4.904287 5.912376 4.418557 6.345995 7.010069 1.826320 0.000000 2.446018 4.910501 6.886458 5.640587 3.047354 3.742143 6.036524 6.119012 3.849748 8.364397 6.732589 2.976043 3.471795 4.151298 4.493528 5.466517 1.098116 6.682098 7.233609 2.894193 4.229860 4.508471 4.118030 5.522962 4.472705 5.761295 6.311929 1.843955 1.826365 0.000000 4.608074 7.094838 2.423714 2.895978 4.618712 3.702138 6.583035 8.384831 7.552785 2.999745 3.787736 5.324384 6.097964 5.099626 5.614855 4.352087 6.334258 1.098404 7.879814 6.881747 6.734870 6.152912 4.946950 5.794440 4.717428 4.738176 4.883021 6.639613 6.402857 7.034244 0.000000 5.141295 6.393561 2.431940 3.750786 5.669101 3.798656 5.474029 7.605373 7.067816 3.172754 3.145927 5.772809 6.129274 5.843541 5.210793 4.989169 6.635719 1.098964 6.595894 6.875664 6.808270 6.869088 5.993640 5.261470 4.250759 4.970403 5.676779 6.648844 6.734529 7.494389 1.830008 0.000000 3.309864 5.389225 2.424237 2.767970 3.886628 2.041456 4.890139 6.778612 5.770469 3.769689 3.055770 4.165943 4.716101 4.421029 4.100692 3.971294 4.848575 1.103835 6.233382 5.373333 5.520847 5.504339 4.491174 4.474482 3.090035 4.134711 4.843563 4.983800 4.970805 5.676303 1.832979 1.851453 0.000000 7.090433 2.874098 7.194311 7.857905 8.695978 6.295813 2.140991 2.580282 3.965473 8.438019 5.716165 6.798349 5.564657 7.827012 4.314590 7.692074 6.962649 7.459506 1.105913 5.503573 5.960711 8.215556 8.703056 4.232688 4.526316 6.828834 8.626089 5.953372 7.497712 7.656564 8.542025 7.289612 6.938448 0.000000 7.052533 3.699640 6.721006 7.663377 8.587836 5.901718 2.042911 4.053490 4.647109 7.916804 5.421479 7.139619 6.169847 8.123706 4.743696 7.834281 7.122143 6.638914 1.102839 6.239024 6.762327 8.720870 8.876085 4.727960 4.528201 7.065712 8.806370 6.219063 7.454017 7.997868 7.723828 6.257724 6.199527 1.805741 0.000000 6.790911 3.180309 7.599807 8.160890 8.378974 5.889897 2.140908 3.580571 3.582795 8.981696 6.347843 6.952062 5.910334 8.162592 4.771336 8.214198 6.379486 7.420963 1.104050 5.655150 6.570008 8.685907 8.880113 5.065640 4.690860 7.528964 9.249370 5.363347 6.680467 7.188693 8.463273 7.236749 6.744601 1.817251 1.811823 0.000000 C7H17NO8S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2717999999999 AuxInfo=1/0/N:19,17,18,14,13,16,15,12,5,6,10,11,8,9,7,4,1,3,2/E:(9,10)(11,12)(13,14)/CRV:9.1,10.1,11.1,12.1,13.1,14.1/rA:36SSSOO1O1OO1O1O1O1NCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s1;s2;s2;s2;s3;s3;s1;s12;s12;s2s13;s4s14;s1;s3;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3353804 0.2058539 0.1603238 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= 12880 NPrTT= 62575 LenC2= 11081 LenP2D= 32981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.26D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2124.48444047960 -2124.80798978290 -0.323549303301 -2123.29264441453 1.515345368367 -2124.19613358965 -0.903489175116 -2125.52593333922 -1.329799749576 -2123.38990361220 2.136029727023 -2125.39196156992 -2.002057957719 -2125.30098321270 0.090978357217 -2125.81419345358 -0.513210240878 -2125.82208182475 -0.007888371165 -2125.82563033463 -0.003548509883 -2125.82631783159 -0.000687496963 -2125.82644659952 -0.000128767923 -2125.82646972111 -0.000023121594 -2125.82647374137 -0.000004020262 -2125.82677725156 -0.000303510187 -2125.82677623715 0.000001014407 -2125.82677719646 -0.000000959311 -2125.82677806267 -0.000000866205 -2125.82677825450 -0.000000191834 -2125.82677827406 -0.000000019554 -2125.82677827765 -0.000000003589 -2125.82677827804 -0.000000000396 -2125.82677827827 -0.000000000225 -2125.82677827823 0.000000000037 -2125.82677827826 -0.000000000035 -2125.82677828 26 2.118586940444e+03 -9.428279213270e+03 2.980134164847e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408890. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 5.22D+02 7.28D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 5.71D+02 4.01D+00. 108 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 2.26D+00 1.50D-01. 108 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 9.10D-04 2.01D-03. 89 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 1.53D-07 4.86D-05. 12 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 1.51D-11 3.13D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 2.10D-15 7.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 536 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.841 6.126 201.106 1.221 7.893 172.630 432.182 18.921 468.389 -25.267 16.488 397.906 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3112S 2018-01-23T00:01:17.000+01:00 -88.32329 -88.31848 -88.31636 -18.81565 -18.81098 -18.79271 -18.79210 -18.79092 -18.79060 -18.78602 -18.78275 -14.06449 -9.98612 -9.97375 -9.97100 -9.96787 -9.96243 -9.95674 -9.95633 -7.91378 -7.90958 -7.90755 -5.93346 -5.93254 -5.93074 -5.92940 -5.92811 -5.92734 -5.92651 -5.92629 -5.92427 -1.00551 -1.00503 -0.99574 -0.93209 -0.92897 -0.90453 -0.90341 -0.89828 -0.87501 -0.75692 -0.74017 -0.73376 -0.69790 -0.66784 -0.63046 -0.61775 -0.59243 -0.58225 -0.55195 -0.51082 -0.48829 -0.48578 -0.47432 -0.46176 -0.45548 -0.45189 -0.44735 -0.44056 -0.43472 -0.42482 -0.42403 -0.41700 -0.40812 -0.40560 -0.40346 -0.40116 -0.39484 -0.38957 -0.38430 -0.37765 -0.36784 -0.34755 -0.34048 -0.28136 -0.27990 -0.27864 -0.27460 -0.27203 -0.27023 -0.26825 -0.26601 -0.26360 -0.26190 -0.26078 -0.25712 -0.25092 -0.24970 -0.22786 -0.13179 -0.12976 -0.11006 -0.07460 -0.06919 -0.05482 -0.03155 -0.02873 -0.01584 -0.00808 -0.00134 0.00620 0.04555 0.05252 0.05864 0.07373 0.08694 0.09296 0.10171 0.10702 0.10786 0.11632 0.12673 0.13031 0.14650 0.14746 0.15389 0.15998 0.16220 0.16449 0.16737 0.17136 0.18649 0.18916 0.20741 0.22143 0.22825 0.22946 0.23255 0.24055 0.24206 0.24706 0.25756 0.26212 0.27115 0.28762 0.29564 0.30570 0.30708 0.32453 0.34115 0.35925 0.37029 0.39227 0.41841 0.43356 0.45097 0.46097 0.48693 0.48983 0.50238 0.53205 0.54166 0.55662 0.56618 0.58427 0.59738 0.60639 0.61333 0.62736 0.63491 0.64490 0.65358 0.66130 0.66767 0.67164 0.68974 0.70986 0.72381 0.73613 0.74229 0.75215 0.76619 0.78683 0.79346 0.80125 0.81592 0.82600 0.83797 0.84748 0.86148 0.86357 0.86913 0.88072 0.89529 0.90519 0.93490 0.93922 0.95048 0.96721 0.98626 1.00661 1.01465 1.02473 1.03252 1.05996 1.06874 1.07080 1.07766 1.08387 1.10168 1.12964 1.14506 1.17453 1.18008 1.18968 1.24879 1.26210 1.30928 1.34839 1.36836 1.38835 1.43043 1.45321 1.47842 1.54880 1.63327 1.66553 5.01635 5.03642 5.04073 5.04838 5.05780 5.07297 5.09024 5.11428 5.14073 7.19917 7.23850 7.26936 22.43685 22.47830 22.48009 22.51729 22.52129 22.56359 22.60644 31.43043 41.37605 41.38085 41.38793 41.39327 41.40875 41.42906 41.45527 41.47093 191.41426 191.45962 191.49175 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S S O O O O O O O O N C C C C C C C H H H H H H H H H H H H H H H H H 1.038728 1.021706 1.052348 -0.403757 -0.530409 -0.567127 -0.382810 -0.519761 -0.547043 -0.498728 -0.539409 -0.349588 -0.379394 -0.384624 -0.567872 -0.227228 -0.746294 -0.752296 -0.487926 0.283400 0.266288 0.238385 0.294553 0.311795 0.348321 0.228509 0.232115 0.330614 0.291882 0.277809 0.288691 0.275674 0.359610 0.255235 0.250400 0.238202 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 19 S S S O O O O O O O O N C C C C C C C 1.038728 1.021706 1.052348 -0.403757 -0.530409 -0.567127 -0.382810 -0.519761 -0.547043 -0.498728 -0.539409 -0.349588 0.170294 0.148313 0.092244 0.233395 0.154012 0.171679 0.255911 0.00000 -4.73557334e-01 6.92632499e-01 4.20357496e-02 2.08841037e+02 6.12646988e+00 2.01105708e+02 1.22148022e+00 7.89343785e+00 1.72630488e+02 -5.4452 -0.0017 -0.0012 0.0005 3.5477 7.6205 21.6226 25.4089 35.4525 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3321 24.7973 35.3730 42.9177 55.2048 62.5183 78.5353 82.0685 98.7450 109.6454 119.4886 126.1457 146.1921 171.7519 176.5485 192.4125 207.4272 216.5514 223.5576 235.1220 240.7444 245.4426 248.2281 267.1768 270.7258 276.3930 282.4605 304.4068 335.4932 339.4730 352.1585 372.9763 382.9256 390.4899 408.2051 446.3616 500.3708 524.2011 570.1569 584.0809 591.9585 606.4982 770.1465 798.0986 814.2237 832.4217 833.7070 836.6342 900.5597 918.6427 922.6903 924.6991 952.0277 978.9409 985.6014 1001.2403 1014.8224 1022.0509 1037.8417 1067.4140 1092.2983 1104.5092 1117.4470 1143.4157 1193.9260 1220.9864 1263.8482 1272.9198 1307.6774 1330.5530 1341.6892 1347.5497 1358.5732 1378.9426 1403.1501 1408.6115 1416.5972 1418.4193 1431.1126 1436.0694 1441.3981 1443.7019 1457.7009 1460.8190 1473.5584 2965.7258 2976.4722 2979.9066 2981.4374 2984.8058 2996.8148 3037.5082 3053.9681 3056.8858 3058.3955 3084.6249 3106.1871 3138.1821 3143.6965 3162.0097 3183.8966 3184.8771 4.8379 5.7427 4.8136 7.6786 6.6030 5.8723 6.3108 7.2973 5.2737 2.4203 1.6150 2.9470 5.5665 3.0019 3.9092 4.2013 4.2094 4.0742 1.8113 1.9891 2.0456 3.3962 2.2202 3.9881 3.8675 6.6472 4.8098 4.7839 7.6844 6.6512 8.2186 3.9530 4.7090 3.9659 5.2415 5.4185 5.3596 5.5368 5.4837 5.4938 8.8445 4.9318 1.6698 11.1825 3.7681 6.0842 8.5714 3.9392 4.5785 8.7963 4.6168 4.2815 3.0798 3.2352 2.6033 1.3685 1.3656 2.3073 1.5465 1.5381 2.1672 1.3192 1.2984 1.8332 1.4411 1.2303 1.2343 1.2169 1.2136 1.1288 1.1236 1.2362 1.2045 1.0996 1.1025 1.1154 1.0405 1.0532 1.0729 1.0567 1.0509 1.0526 1.0693 1.0763 1.0557 1.0569 1.0281 1.0333 1.0633 1.0638 1.0306 1.1046 1.0982 1.0995 1.0593 1.1050 1.1036 1.1011 1.1042 1.1092 1.1075 1.1076 0.0013 0.0021 0.0035 0.0083 0.0119 0.0135 0.0229 0.0290 0.0303 0.0171 0.0136 0.0276 0.0701 0.0522 0.0718 0.0916 0.1067 0.1126 0.0533 0.0648 0.0699 0.1205 0.0806 0.1677 0.1670 0.2992 0.2261 0.2612 0.5096 0.4516 0.6005 0.3240 0.4068 0.3563 0.5146 0.6361 0.7906 0.8964 1.0503 1.1043 1.8260 1.0689 0.5835 4.1966 1.4718 2.4839 3.5102 1.6245 2.1877 4.3736 2.3158 2.1570 1.6446 1.8267 1.4900 0.8083 0.8286 1.4200 0.9814 1.0325 1.5234 0.9482 0.9553 1.4121 1.2104 1.0807 1.1616 1.1618 1.2227 1.1775 1.1917 1.3226 1.3098 1.2319 1.2789 1.3039 1.2302 1.2485 1.2947 1.2840 1.2865 1.2926 1.3387 1.3533 1.3505 5.4773 5.3666 5.4063 5.5688 5.5841 5.4532 6.0045 6.0349 6.0537 5.8377 6.1948 6.2736 6.3892 6.4293 6.5343 6.6146 6.6194 0.2936 2.2526 0.8390 3.4968 0.3196 5.6737 10.0738 3.7334 8.8147 2.7340 0.6628 2.1617 6.7746 12.1937 18.5983 0.8013 3.2990 10.4773 2.7319 5.4074 0.9949 1.7528 3.7423 24.8988 1.5484 4.1588 4.1454 12.4488 37.9012 3.7407 35.7743 15.6274 16.4003 31.3496 16.4957 19.1946 62.9020 41.4156 42.6718 13.5869 24.7149 84.8261 11.0296 53.3425 58.1567 59.7302 63.7520 31.6487 64.6458 88.3931 73.8558 65.5761 20.5150 54.9365 9.7192 32.5693 43.0340 15.0100 51.3642 73.7113 7.8585 7.4168 2.8947 27.5376 9.9366 12.4676 28.7051 10.5477 7.9864 4.3075 11.3334 2.8536 4.2857 18.2692 3.7931 5.2755 2.3022 8.0887 28.4407 27.2487 16.9440 11.3580 26.1009 7.7962 22.6393 21.0405 40.3788 92.6296 23.0178 21.1177 32.1952 35.5975 3.9902 2.1037 28.1783 19.8289 14.0868 42.3754 20.7174 6.8637 0.8200 0.1613 16 16 16 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 -0.04 -0.01 0.04 0.00 0.04 -0.04 0.00 0.00 -0.03 0.01 -0.04 -0.03 -0.08 -0.09 -0.12 -0.08 0.06 0.18 0.09 -0.03 -0.05 -0.08 -0.08 0.07 0.03 0.08 -0.03 0.01 -0.01 -0.03 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