Gaussian 09 GINC-KIMIK2022 CBGUSER 000048517 EM64L-G09RevD.01 13-May-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 252.20499999999987 0 1 AuxInfo=1/0/N:16,18,12,13,17,9,15,8,10,11,14,7,5,6,2,3,4,1/E:(9,10)(13,14)(15,16)/CRV:1.3,2.3,4.3,5.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:34SO1O1O1NNCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s8;s9;s4s5s6;s1;s13;s15;s17;s8;s9;s9;s12;s12;s12;s5;s6;s13;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11254.inp" -scrdir="/scratch/" chk=000048517.chk nprocshared=4 mem=7GB #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 000048517 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 12 12 12 13 13 15 15 15 16 16 17 17 18 18 8 15 10 11 14 10 14 25 11 14 26 8 9 10 11 12 19 13 20 21 22 23 24 16 27 17 28 29 30 31 18 32 33 34 1.8205 1.8068 1.2307 1.2307 1.2322 1.3869 1.3897 1.0163 1.3869 1.3897 1.0162 1.5392 1.5357 1.5254 1.5254 1.5196 1.0973 1.4925 1.0969 1.0946 1.095 1.0947 1.0918 1.3377 1.0867 1.4949 1.0948 1.0925 1.0847 1.0843 1.3379 1.0878 1.0844 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 10 14 11 11 14 8 8 8 9 9 10 1 1 1 7 7 12 7 7 7 13 13 20 2 2 5 3 3 6 8 8 8 22 22 23 9 9 16 4 4 5 1 1 1 17 17 28 13 13 30 15 15 18 17 17 33 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 15 14 25 25 14 26 26 9 10 11 10 11 11 7 12 19 12 19 19 13 20 21 20 21 21 5 7 7 6 7 7 22 23 24 23 24 24 16 27 27 5 6 6 17 28 29 28 29 29 30 31 31 18 32 32 33 34 34 98.1906 126.9172 116.5386 116.327 126.9194 116.5347 116.3273 109.2944 107.0281 107.0279 109.5154 109.5239 114.3084 109.3727 110.0886 107.5863 111.0014 109.903 108.8224 110.778 111.8174 113.5196 106.5722 108.0257 105.747 122.2984 122.8843 114.717 122.3107 122.8767 114.7134 113.5505 111.2099 113.4578 107.2044 108.0118 102.6753 123.6794 118.2119 118.0928 122.4135 122.419 115.1208 110.1669 109.6389 110.6451 111.5315 105.961 108.8419 120.3535 121.7497 117.8968 123.8751 117.8734 118.2298 120.4245 121.5671 118.0084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 8 8 8 14 14 25 25 10 10 25 25 14 14 26 26 11 11 26 26 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 1 1 1 7 7 7 19 19 19 7 7 20 20 21 21 9 9 27 27 1 1 28 28 29 29 15 15 32 32 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 8 8 8 15 15 15 10 10 10 10 14 14 14 14 11 11 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 18 18 7 12 19 17 28 29 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 1 12 19 1 12 19 1 12 19 13 20 21 13 20 21 13 20 21 2 5 2 5 2 5 3 6 3 6 3 6 22 23 24 22 23 24 22 23 24 16 27 16 27 16 27 30 31 30 31 18 32 18 32 18 32 33 34 33 34 179.9976 -57.7869 60.657 179.9988 -56.8951 63.1637 169.2866 -14.2566 -5.129 171.3278 -179.7492 -2.1785 -5.3234 172.2474 -169.2309 14.2939 5.167 -171.3082 179.7282 2.1576 5.3202 -172.2504 60.8404 -60.8264 178.7402 -57.6745 -179.3413 60.2253 179.3653 57.6985 -62.7349 -173.915 67.3673 -52.1735 -56.9623 -175.68 64.7792 69.1276 -49.5901 -169.1308 87.406 -89.0275 -30.9651 152.6014 -154.274 29.2924 -87.4416 89.0112 30.934 -152.6132 154.2383 -29.3088 -51.4397 69.5741 -175.2768 69.8073 -169.1788 -54.0297 -169.121 -48.1072 67.0419 119.0632 -62.4134 -119.0906 59.4328 -5.8492 172.6742 179.3133 -0.7575 0.7883 -179.2825 120.8658 -60.8638 -1.1266 177.1438 -119.4177 58.8527 179.1437 -0.9057 0.879 -179.1704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 204 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52428 LenC2= 9439 LenP2D= 30325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.72D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00174 0.00359 0.00435 0.00621 0.00737 0.00818 0.00843 0.01447 0.01712 0.01715 0.01791 0.01857 0.01868 0.02193 0.02910 0.02920 0.02927 0.02949 0.03264 0.03984 0.04226 0.04503 0.04707 0.05394 0.05525 0.05641 0.05857 0.06287 0.06442 0.06639 0.07824 0.08789 0.09514 0.10858 0.12875 0.13522 0.13855 0.15293 0.15815 0.15923 0.15933 0.15996 0.15999 0.16017 0.16028 0.16046 0.16070 0.16148 0.17202 0.18746 0.19704 0.21833 0.21901 0.22014 0.22207 0.22755 0.23433 0.23570 0.24938 0.24973 0.25124 0.25482 0.28522 0.29125 0.29659 0.30248 0.30712 0.32703 0.33218 0.33995 0.34105 0.34223 0.34265 0.34283 0.34359 0.34570 0.34975 0.35017 0.35264 0.35304 0.35453 0.35472 0.35505 0.36288 0.43685 0.44943 0.44952 0.45103 0.47402 0.47748 0.57707 0.59218 0.87854 0.90344 0.90667 RFO step: Lambda=-2.21324147D-07. 1 2 3 0.00171081 0.00000148 0.00000000 0.00000104 0.00000025 0.00000025 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 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 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 3.62986 3.62908 2.36357 2.37518 2.37290 2.67696 2.65237 1.93740 2.66308 2.66511 1.93775 3.01901 2.94434 2.92404 2.92096 2.90776 2.09228 2.86954 2.08654 2.08595 2.08259 2.08741 2.08757 2.56214 2.07762 2.84040 2.08230 2.08790 2.07156 2.07182 2.56523 2.07635 2.06980 2.07298 1.71019 2.21301 2.03867 2.01965 2.21767 2.04378 2.01608 1.96278 1.87699 1.82467 1.91470 1.93419 1.94879 1.91625 1.92019 1.82731 1.99557 1.87657 1.91998 1.98406 1.88359 1.87792 1.89994 1.92149 1.89470 2.09680 2.17464 2.01082 2.09819 2.16360 2.01859 1.94263 1.90918 1.95894 1.87198 1.89250 1.88573 2.17230 2.02022 2.09036 2.15181 2.13884 1.99192 1.90447 1.89026 1.85436 1.95614 1.93767 1.91747 2.11839 2.12023 2.04448 2.16493 2.02427 2.09394 2.12005 2.12334 2.03980 2.62472 -1.44757 0.61480 2.66529 -1.48414 0.57500 2.84308 -0.34257 -0.12568 2.97186 -3.09222 0.01239 -0.12184 2.98278 -2.94543 0.27351 0.07626 -2.98799 3.13071 0.02578 0.10738 -2.99755 1.13015 -1.03756 3.10849 -0.97968 3.13579 0.99866 -3.05330 1.06218 -1.07496 3.00982 0.90062 -1.14087 -1.18532 2.98866 0.94718 0.97455 -1.13466 3.10704 1.69430 -1.40100 -0.44549 2.74238 -2.59679 0.59109 -1.59782 1.46319 0.52091 -2.70127 2.66110 -0.56108 -1.02576 1.03976 3.13261 1.13984 -3.07783 -0.98498 -3.03003 -0.96451 1.12834 1.91630 -1.25201 -2.26687 0.84800 -0.19191 2.92296 3.11817 -0.03739 0.00430 3.13193 1.96992 -1.16077 -0.12366 3.02884 -2.27523 0.87727 3.13548 -0.00821 -0.01744 3.12206 -0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00002 0.00003 0.00001 0.00005 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00007 0.00000 0.00001 -0.00001 0.00003 0.00003 0.00003 0.00001 0.00003 -0.00002 0.00002 0.00001 0.00000 0.00005 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00006 0.00004 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00005 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00004 0.00000 0.00004 -0.00001 0.00003 -0.00001 -0.00005 0.00000 -0.00004 0.00000 -0.00004 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00003 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00004 0.00001 -0.00002 0.00002 -0.00001 -0.00007 0.00002 -0.00003 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00013 -0.00001 0.00004 0.00000 -0.00005 -0.00001 0.00000 -0.00007 0.00001 0.00000 0.00000 0.00003 -0.00006 0.00003 0.00011 0.00002 -0.00007 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00008 0.00005 0.00005 0.00006 -0.00001 0.00005 0.00011 0.00008 -0.00011 0.00006 -0.00014 0.00001 0.00038 -0.00001 -0.00008 -0.00022 -0.00016 0.00009 0.00001 -0.00017 0.00020 -0.00023 0.00019 0.00001 0.00008 -0.00015 0.00002 -0.00001 -0.00007 0.00003 -0.00014 0.00008 -0.00012 -0.00008 0.00009 0.00018 0.00020 -0.00012 -0.00009 0.00002 -0.00003 0.00000 0.00009 0.00003 0.00003 -0.00003 0.00002 -0.00013 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00122 0.00121 0.00127 -0.00048 -0.00045 -0.00057 0.00087 -0.00041 0.00070 -0.00057 0.00029 0.00002 0.00045 0.00018 -0.00164 -0.00089 -0.00060 0.00015 0.00041 0.00067 -0.00061 -0.00035 0.00314 0.00301 0.00315 0.00295 0.00282 0.00296 0.00295 0.00283 0.00297 0.00015 0.00056 0.00053 0.00035 0.00076 0.00073 0.00031 0.00072 0.00069 -0.00107 0.00026 -0.00128 0.00004 -0.00115 0.00017 0.00123 0.00045 0.00122 0.00043 0.00120 0.00042 0.00185 0.00171 0.00192 0.00218 0.00204 0.00225 0.00189 0.00176 0.00196 0.00103 0.00078 0.00065 0.00039 0.00063 0.00038 -0.00015 -0.00015 0.00011 0.00011 -0.00027 -0.00025 -0.00035 -0.00033 -0.00017 -0.00015 0.00001 0.00009 -0.00002 0.00007 0.00005 0.00006 0.00000 -0.00008 0.00003 0.00008 0.00009 0.00004 0.00014 0.00000 0.00003 -0.00013 -0.00017 0.00009 0.00001 -0.00012 0.00003 0.00024 0.00000 0.00007 -0.00002 0.00011 0.00012 0.00008 0.00002 0.00008 -0.00002 0.00006 0.00003 0.00002 0.00008 0.00004 0.00002 0.00005 -0.00002 0.00011 -0.00001 -0.00011 -0.00003 0.00003 -0.00009 -0.00002 -0.00048 0.00035 0.00007 0.00002 0.00005 -0.00018 0.00010 0.00012 0.00002 -0.00008 0.00002 0.00013 -0.00006 0.00008 0.00001 -0.00008 -0.00009 0.00008 0.00002 -0.00010 -0.00001 0.00011 -0.00014 0.00023 -0.00002 0.00013 0.00005 -0.00009 -0.00033 -0.00019 0.00021 -0.00002 -0.00003 0.00002 -0.00002 0.00002 0.00012 0.00002 -0.00011 -0.00013 0.00008 -0.00003 -0.00002 0.00005 0.00016 -0.00004 -0.00012 -0.00008 0.00004 0.00003 -0.00035 -0.00038 -0.00023 0.00075 0.00070 0.00087 0.00059 0.00059 0.00066 0.00065 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0.00006 0.00019 0.00009 0.00004 -0.00019 -0.00023 0.00012 0.00014 -0.00024 0.00028 -0.00022 0.00011 -0.00008 0.00016 -0.00013 -0.00008 -0.00002 0.00003 -0.00011 0.00008 0.00006 0.00001 -0.00003 0.00000 -0.00015 0.00001 0.00009 -0.00010 -0.00002 -0.00001 -0.00002 0.00011 0.00015 0.00006 -0.00014 -0.00011 -0.00005 -0.00005 0.00002 0.00003 0.00017 -0.00005 -0.00012 -0.00009 0.00008 0.00002 0.00088 0.00083 0.00104 0.00027 0.00025 0.00030 0.00146 0.00018 0.00136 0.00009 0.00091 -0.00029 0.00101 -0.00019 -0.00129 0.00008 -0.00124 0.00012 -0.00104 0.00015 -0.00109 0.00010 0.00168 0.00156 0.00171 0.00175 0.00162 0.00177 0.00174 0.00161 0.00177 0.00149 0.00186 0.00193 0.00112 0.00148 0.00155 0.00121 0.00157 0.00164 -0.00132 0.00001 -0.00124 0.00009 -0.00123 0.00011 0.00090 -0.00053 0.00108 -0.00034 0.00121 -0.00022 0.00137 0.00143 0.00129 0.00155 0.00161 0.00148 0.00120 0.00126 0.00113 0.00050 0.00034 0.00013 -0.00003 -0.00004 -0.00020 -0.00022 -0.00026 -0.00006 -0.00010 -0.00032 -0.00026 -0.00049 -0.00043 -0.00024 -0.00019 0.00006 -0.00011 0.00001 -0.00016 3.62981 3.62901 2.36356 2.37515 2.37293 2.67700 2.65246 1.93744 2.66315 2.66513 1.93778 3.01888 2.94420 2.92407 2.92100 2.90775 2.09233 2.86970 2.08655 2.08599 2.08257 2.08751 2.08768 2.56219 2.07768 2.84049 2.08227 2.08797 2.07159 2.07184 2.56531 2.07639 2.06981 2.07303 1.71021 2.21304 2.03871 2.01960 2.21769 2.04379 2.01604 1.96286 1.87658 1.82491 1.91482 1.93408 1.94885 1.91644 1.92028 1.82735 1.99538 1.87634 1.92009 1.98420 1.88336 1.87820 1.89972 1.92160 1.89462 2.09696 2.17451 2.01074 2.09817 2.16363 2.01848 1.94272 1.90924 1.95895 1.87195 1.89251 1.88558 2.17231 2.02031 2.09025 2.15180 2.13883 1.99190 1.90458 1.89040 1.85442 1.95600 1.93756 1.91742 2.11834 2.12025 2.04451 2.16510 2.02421 2.09382 2.11995 2.12341 2.03982 2.62560 -1.44673 0.61583 2.66556 -1.48389 0.57530 2.84454 -0.34238 -0.12431 2.97195 -3.09131 0.01210 -0.12082 2.98259 -2.94672 0.27358 0.07502 -2.98786 3.12967 0.02593 0.10629 -2.99745 1.13183 -1.03600 3.11020 -0.97794 3.13741 1.00043 -3.05156 1.06379 -1.07319 3.01131 0.90247 -1.13894 -1.18419 2.99015 0.94873 0.97576 -1.13309 3.10869 1.69298 -1.40099 -0.44674 2.74247 -2.59802 0.59119 -1.59692 1.46266 0.52199 -2.70161 2.66230 -0.56130 -1.02439 1.04119 3.13390 1.14139 -3.07621 -0.98350 -3.02883 -0.96325 1.12947 1.91680 -1.25167 -2.26674 0.84797 -0.19196 2.92276 3.11795 -0.03765 0.00424 3.13183 1.96960 -1.16103 -0.12415 3.02841 -2.27547 0.87708 3.13554 -0.00832 -0.01743 3.12190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000020 0.006892 0.001711 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.785075e-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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 12 12 12 13 13 15 15 15 16 16 17 17 18 18 8 15 10 11 14 10 14 25 11 14 26 8 9 10 11 12 19 13 20 21 22 23 24 16 27 17 28 29 30 31 18 32 33 34 1.9208 1.9204 1.2507 1.2569 1.2557 1.4166 1.4036 1.0252 1.4092 1.4103 1.0254 1.5976 1.5581 1.5473 1.5457 1.5387 1.1072 1.5185 1.1041 1.1038 1.1021 1.1046 1.1047 1.3558 1.0994 1.5031 1.1019 1.1049 1.0962 1.0964 1.3575 1.0988 1.0953 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 8 10 10 14 11 11 14 8 8 8 9 9 10 1 1 1 7 7 12 7 7 7 13 13 20 2 2 5 3 3 6 8 8 8 22 22 23 9 9 16 4 4 5 1 1 1 17 17 28 13 13 30 15 15 18 17 17 33 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 15 14 25 25 14 26 26 9 10 11 10 11 11 7 12 19 12 19 19 13 20 21 20 21 21 5 7 7 6 7 7 22 23 24 23 24 24 16 27 27 5 6 6 17 28 29 28 29 29 30 31 31 18 32 32 33 34 34 97.9869 126.7962 116.8071 115.7175 127.0629 117.0997 115.5131 112.4589 107.5434 104.5458 109.7041 110.8211 111.6572 109.7929 110.019 104.697 114.3378 107.5196 110.0065 113.6785 107.922 107.597 108.8585 110.0931 108.5585 120.1381 124.5977 115.2113 120.2173 123.9649 115.6568 111.3046 109.3879 112.2391 107.2563 108.4324 108.0445 124.4638 115.7501 119.7686 123.2897 122.5463 114.1286 109.1179 108.3039 106.2471 112.0787 111.0203 109.8631 121.375 121.4804 117.1401 124.0414 115.9819 119.9738 121.4697 121.6582 116.8719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 8 8 8 14 14 25 25 10 10 25 25 14 14 26 26 11 11 26 26 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 1 1 1 7 7 7 19 19 19 7 7 20 20 21 21 9 9 27 27 1 1 28 28 29 29 15 15 32 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 8 8 8 15 15 15 10 10 10 10 14 14 14 14 11 11 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 18 7 12 19 17 28 29 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 1 12 19 1 12 19 1 12 19 13 20 21 13 20 21 13 20 21 2 5 2 5 2 5 3 6 3 6 3 6 22 23 24 22 23 24 22 23 24 16 27 16 27 16 27 30 31 30 31 18 32 18 32 18 32 33 34 33 150.3854 -82.9394 35.2253 152.7101 -85.0352 32.945 162.8965 -19.6276 -7.2007 170.2752 -177.1712 0.7102 -6.9807 170.9007 -168.7606 15.6708 4.3696 -171.199 179.3764 1.4773 6.1524 -171.7468 64.7528 -59.4477 178.1035 -56.1318 179.6677 57.219 -174.9412 60.8583 -61.5905 172.45 51.6014 -65.367 -67.9136 171.2378 54.2693 55.8375 -65.011 178.0205 97.0764 -80.2716 -25.5249 157.1271 -148.7852 33.8667 -91.5481 83.8345 29.8458 -154.7716 152.4696 -32.1477 -58.7718 59.5737 179.4853 65.308 -176.3465 -56.4349 -173.6077 -55.2622 64.6494 109.7961 -71.7348 -129.8822 48.5869 -10.9958 167.4733 178.6581 -2.1423 0.2466 179.4462 112.8681 -66.507 -7.0853 173.5396 -130.3612 50.2637 179.6495 -0.4706 -0.999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.20499999999987 AuxInfo=1/0/N:16,18,12,13,17,9,15,8,10,11,14,7,5,6,2,3,4,1/E:(9,10)(13,14)(15,16)/CRV:1.3,2.3,4.3,5.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:34SO1O1O1NNCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s8;s9;s4s5s6;s1;s13;s15;s17;s8;s9;s9;s12;s12;s12;s5;s6;s13;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.018222 0.000000 4.816335 4.695702 0.000000 5.885489 4.588658 4.588747 0.000000 4.008031 2.294020 4.034453 2.298947 0.000000 4.806091 4.034542 2.294084 2.299029 2.345655 0.000000 2.746321 2.424928 2.424847 4.115610 2.453519 2.453426 0.000000 1.820522 3.176331 3.176544 4.663660 3.197453 3.197200 1.539161 0.000000 3.106385 2.814902 2.814818 5.495269 3.711636 3.711698 1.535671 2.507848 0.000000 3.017419 1.230750 3.680994 3.596045 1.386942 2.817029 1.525411 2.463937 2.500051 0.000000 4.097986 3.681162 1.230740 3.596054 2.817040 1.386872 1.525427 2.463946 2.500195 2.563110 0.000000 2.742981 4.547725 3.008462 5.673273 4.541900 3.849149 2.520860 1.519611 2.970363 3.831625 2.886495 0.000000 4.399291 3.052301 3.271634 5.659404 3.960292 4.047153 2.492397 3.835767 1.492511 2.907913 3.035617 4.378737 0.000000 4.837423 3.588643 3.588652 1.232188 1.389664 1.389688 2.889104 3.567713 4.266082 2.483985 2.483967 4.617272 4.510430 0.000000 1.806774 4.721076 5.788323 6.762424 5.276899 5.783009 4.147309 2.741523 4.647728 4.570843 5.197390 3.045197 6.055816 5.866445 0.000000 4.934668 3.202757 4.607575 6.496204 4.622687 5.182061 3.546349 4.796810 2.496230 3.531560 4.296907 5.464353 1.337652 5.406942 6.687476 0.000000 2.713173 5.470230 7.184040 7.987682 6.367814 7.167721 5.386597 4.115482 5.692334 5.604583 6.576226 4.443976 7.028670 7.123757 1.494857 7.443924 0.000000 3.773998 6.249545 8.240129 8.461950 6.988740 7.952546 6.388683 5.103395 6.857339 6.411798 7.540015 5.541971 8.151637 7.741970 2.500850 8.531976 1.337939 0.000000 2.392812 3.546198 3.576308 4.045385 2.949160 2.966764 2.173251 1.097307 3.465919 2.695202 2.716610 2.142261 4.650153 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4.579053 3.833271 5.515409 7.203958 8.235871 8.357123 3.126636 2.530774 9.416054 7.909957 0.000000 4.677053 7.262894 9.514578 9.341286 7.870425 9.036208 7.507208 6.274600 7.968735 7.417057 8.709273 6.710500 9.361124 8.694331 3.525277 9.785037 2.143532 1.095290 6.258343 8.124380 7.304821 6.894174 6.102054 7.719137 7.930118 9.847126 10.173259 3.773758 4.211561 10.861939 9.181411 2.478314 0.000000 4.090633 6.171659 8.738441 7.820685 6.483947 7.864567 6.637106 5.520693 7.371137 6.275941 7.771894 6.299057 8.680785 7.307960 2.792091 9.090629 2.146895 1.096974 5.268130 7.718581 6.800346 6.708168 5.823051 7.225541 6.406237 8.677472 9.469476 2.491348 3.647264 10.132261 8.523948 3.117051 1.867931 0.000000 0.4949269 0.2559134 0.2265194 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= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52428 LenC2= 9387 LenP2D= 29985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.80D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 213 213 213 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1198.47152988637 -1198.10263400674 0.368895879634 -1198.81710199359 -0.714467986853 -1198.96985493297 -0.152752939379 -1198.98107298567 -0.011218052704 -1198.98529103188 -0.004218046205 -1198.98565013084 -0.000359098965 -1198.98567969591 -0.000029565066 -1198.98568717957 -0.000007483662 -1198.98566554576 0.000021633812 -1198.98566478730 0.000000758456 -1198.98566590291 -0.000001115609 -1198.98566594790 -0.000000044985 -1198.98566598102 -0.000000033119 -1198.98566598346 -0.000000002445 -1198.98566598365 -0.000000000186 -1198.98566598364 0.000000000011 -1198.98566598365 -0.000000000009 -1198.98566598 18 1.195450864786e+03 -5.869133795939e+03 1.947795121855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.26742601e-01 4.05823204e-01 -6.85528759e-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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004151450 -0.022860251 0.033789109 -0.009446925 -0.013637370 0.027210516 0.015724691 -0.011301533 -0.032258225 0.014849960 0.032023154 0.007581899 -0.000585334 0.003764887 0.006545379 0.003213394 0.001282715 -0.009490995 -0.000153360 -0.013094139 0.001785488 0.003710513 0.010853547 -0.023598090 0.008423982 -0.015754396 -0.001536646 0.005277698 0.001500229 -0.020035148 -0.011710024 0.002201791 0.026579674 -0.006243036 0.006433365 -0.017970806 0.004540645 -0.001089512 -0.002565477 -0.005971850 -0.011652489 0.001306594 -0.023597909 0.007804105 -0.011756238 0.004089124 -0.009182353 0.007598071 0.004395674 -0.002907322 -0.000139084 -0.008771414 0.006260843 0.005819707 0.000988544 0.007668783 0.001360404 -0.001187499 0.006625616 -0.007341684 -0.005714005 0.005408280 0.004478558 0.000011199 -0.004456331 0.002079811 -0.007680525 0.001987379 0.001091429 0.009076478 -0.000501767 -0.001941970 0.000820818 0.004606288 0.006691155 0.005359408 0.005561746 -0.003311421 0.007221883 0.004210083 -0.005946509 -0.001189077 0.006605644 0.000134151 0.003966357 -0.001544603 -0.008898356 0.005598476 -0.004633002 0.004388635 -0.005995252 -0.001883528 0.004692377 0.001888060 -0.008555532 -0.001122213 -0.007350504 0.000063409 0.002981411 0.000591261 0.008192264 0.001798496 0.033789109 0.010330455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1199.01054402635 -1199.01057888065 -0.000034854300 -1199.01057817873 0.000000701923 -1199.01057927778 -0.000001099049 -1199.01057940673 -0.000000128952 -1199.01057943367 -0.000000026941 -1199.01057943476 -0.000000001086 -1199.01057943497 -0.000000000211 -1199.01057943503 -0.000000000064 -1199.01057943501 0.000000000029 -1199.01057944 10 1.194091975269e+03 -5.798027218044e+03 1.913107775336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 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 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 -88.086445 -18.783913 -18.781129 -18.778802 -14.079242 -14.075451 -10.077360 -10.050153 -10.045045 -9.972755 -9.970145 -9.942391 -9.923749 -9.914060 -9.908818 -9.907346 -9.906139 -9.892863 -7.686914 -5.710555 -5.705973 -5.695390 -1.019287 -0.994350 -0.990074 -0.905078 -0.867186 -0.790631 -0.746951 -0.718967 -0.692705 -0.663144 -0.644598 -0.620374 -0.618697 -0.604744 -0.563295 -0.532044 -0.525242 -0.512677 -0.499364 -0.470978 -0.457906 -0.445727 -0.433467 -0.417398 -0.412930 -0.409039 -0.403192 -0.398523 -0.394806 -0.383550 -0.378293 -0.366574 -0.364026 -0.354127 -0.350640 -0.339476 -0.333418 -0.325731 -0.319146 -0.302440 -0.287021 -0.276553 -0.271567 -0.269179 -0.255468 -0.241160 -0.232001 -0.227613 -0.199036 -0.108261 -0.068120 -0.050771 -0.030130 -0.019772 -0.007126 0.030235 0.037547 0.059507 0.061529 0.079331 0.086569 0.099974 0.106489 0.111170 0.118071 0.123709 0.129123 0.130530 0.132537 0.138439 0.142634 0.152870 0.153484 0.161444 0.165616 0.169240 0.174043 0.188088 0.194769 0.215180 0.216425 0.226715 0.232526 0.238830 0.250294 0.257330 0.261846 0.273916 0.275306 0.280865 0.285680 0.291521 0.294478 0.304927 0.314264 0.319815 0.324803 0.329426 0.336638 0.345401 0.348022 0.354925 0.368798 0.385182 0.386477 0.396497 0.398982 0.410571 0.421529 0.429685 0.443461 0.462187 0.467122 0.471576 0.485492 0.496814 0.505308 0.517706 0.534277 0.537299 0.543294 0.552015 0.560448 0.565917 0.572810 0.589461 0.608995 0.624518 0.653370 0.669691 0.679784 0.691760 0.714573 0.735518 0.753961 0.769084 0.788643 0.800276 0.810825 0.818139 0.839994 0.853246 0.866515 0.875312 0.878541 0.883218 0.907773 0.916476 0.933532 0.958134 0.964786 0.992612 1.008745 1.019629 1.051125 1.067239 1.096859 1.107176 1.118255 1.138823 1.153328 1.162461 1.164868 1.171102 1.189324 1.233652 1.265590 1.295866 1.328513 1.333673 1.401857 1.431591 1.473048 1.608950 1.725224 1.753699 5.167273 5.190660 5.295725 7.432843 22.307939 22.370502 22.389187 22.442526 22.484487 22.573656 22.584249 22.618324 22.646022 22.667437 22.669687 22.701356 31.431547 31.464214 41.499282 41.539846 41.555553 191.674355 121.096194 29.116464 29.117461 29.116327 22.043021 22.043126 15.959050 15.956098 15.956500 15.956747 15.959104 15.957197 15.957286 15.956210 15.957131 15.956003 15.956521 15.956543 18.393451 17.453290 17.460406 17.474122 2.289205 2.570730 2.596021 2.340090 2.206517 1.504828 1.561557 1.490128 1.670021 1.678706 1.861449 1.500010 1.812299 1.646138 1.693607 1.454024 1.583706 1.281327 1.313204 1.619332 1.275700 1.122787 1.053508 1.658855 1.956638 1.656264 1.493166 1.433665 2.165798 1.646112 1.368999 1.585120 1.245251 1.403300 1.423670 1.429976 1.341712 1.234166 1.309014 1.292250 1.792338 2.075478 2.213458 2.346024 2.255256 1.252555 2.236018 1.410208 1.897552 2.221186 2.220873 1.632255 1.458223 2.171973 1.865851 2.153258 1.433373 1.404071 1.334793 1.115326 1.724949 1.156276 1.468628 1.323687 1.715224 1.231728 1.259311 1.289555 1.860353 2.024982 1.453512 1.465522 1.582693 1.327302 1.578524 1.285574 1.196214 1.438375 1.323958 1.365385 1.198516 1.399143 1.575942 1.457393 1.532390 1.538924 1.544271 1.964172 1.412228 1.815111 1.376033 1.443423 1.188336 1.379368 1.505809 1.613658 1.720168 1.552189 1.787743 1.697629 1.510654 1.648777 1.823272 1.939322 2.237098 1.857472 2.640162 2.361498 2.658423 2.357765 2.786684 2.702020 2.773533 2.085752 2.874145 2.006004 1.979162 2.095885 2.243424 2.490011 2.630864 1.845585 2.107511 2.461924 2.121470 2.634958 2.629782 2.482120 2.287067 2.334999 2.390040 2.506896 2.736945 2.677639 2.603803 2.652173 2.651492 2.672905 2.793757 2.786454 2.818127 2.875657 2.594745 2.755644 2.723082 2.756006 2.954262 2.917633 3.046298 3.007287 2.934728 2.894760 3.022185 2.991963 2.673283 2.884910 2.758673 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74109 1.22728 0.97871 1.00754 1.07792 0.89130 1.79011 1.79794 1.80573 0.21270 0.21153 0.21006 0.58640 0.68635 0.78973 0.40276 0.60704 0.77260 1.13255 0.85909 0.97890 0.86498 1.01475 1.20836 1.14478 0.34123 0.36371 0.27056 1.13253 0.85911 0.97554 0.86732 1.10579 1.22483 1.04155 0.35005 0.39112 0.26016 1.13254 0.85915 0.97830 0.85031 1.08988 1.02479 1.25897 0.37348 0.23067 0.42223 1.15918 0.83104 0.83074 0.72683 1.11374 0.99954 1.01076 0.38585 0.09964 0.22175 1.15918 0.83103 0.83042 0.72696 1.10408 1.00518 1.01439 0.38189 0.12019 0.20327 1.17437 0.81380 0.72342 0.59017 0.84087 0.89809 0.84578 0.01234 0.03654 -0.02875 1.17448 0.81396 0.70927 0.76873 0.78054 0.91440 0.85515 0.10647 0.21691 0.13213 1.17424 0.81413 0.72218 0.70801 0.90422 0.82606 0.95307 0.11131 0.09401 0.21367 1.17457 0.81394 0.78930 0.27186 0.73512 0.81655 0.91285 0.14240 0.03908 0.10664 1.17457 0.81390 0.78880 0.29072 0.81180 0.82041 0.83538 0.13932 0.06701 0.09893 1.17423 0.81427 0.72318 0.69438 0.93188 0.93313 0.84787 0.21796 0.22254 0.10181 1.17447 0.81411 0.75835 0.46082 0.88364 0.79244 0.89977 0.04833 0.18203 0.03845 1.17446 0.81443 0.79543 0.13413 0.80048 0.86352 0.83900 0.15826 0.07127 0.20111 1.17435 0.81418 0.72123 0.81378 0.85210 0.84420 0.94468 0.10226 0.18347 0.26157 1.17447 0.81423 0.75578 0.61079 0.93033 0.78167 0.89083 0.23969 0.23509 0.14711 1.17449 0.81420 0.76274 0.43275 0.86678 0.82989 0.87544 -0.03465 0.16986 0.10896 1.17448 0.81431 0.75968 0.57750 0.92229 0.82036 0.85803 0.19342 0.25526 0.16955 0.51322 0.20705 0.50999 0.26054 0.50769 0.24451 0.50885 0.24704 0.50956 0.26610 0.50822 0.24221 0.48027 0.15322 0.48020 0.15460 0.51392 0.23892 0.51088 0.22159 0.50898 0.23691 0.51316 0.27243 0.51115 0.25660 0.51334 0.24995 0.51230 0.26312 0.51203 0.26617 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 S O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.203219 -0.178904 -0.208004 -0.220322 -0.379080 -0.376593 0.093363 -0.472032 -0.520909 0.197710 0.159158 -0.661244 -0.052407 0.147904 -0.711815 -0.580000 -0.000446 -0.544873 0.279725 0.229471 0.247803 0.244108 0.224344 0.249569 0.366506 0.365195 0.247166 0.267536 0.254107 0.214405 0.232256 0.236707 0.224575 0.221801 0.00000 -7.53711522e-01 4.93888745e-01 -5.79677305e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9157 1.2553 -1.4734 2.7234 -108.8167 -124.2326 -117.2020 -5.8262 3.5053 -0.8129 7.9337 -7.4821 -0.4516 -5.8262 3.5053 -0.8129 42.8723 -14.1923 20.1751 10.1822 3.7383 14.0560 17.1656 29.5483 0.3272 -25.7531 -3965.6443 -2036.7747 -1115.1104 165.8837 -54.5975 65.1601 -66.7853 61.1697 16.9353 -1083.6823 -908.2132 -436.6837 -14.3173 -29.6247 66.4398 0 -1199.0105794 5.375E-9 4.062E-5 5.8985074,-5.5627863,-0.3357211,-4.3316347,2.6061298,-0.604379 C01 [X(C12H16N2O3S1)] -0.7537115 0.4938887 -0.5796773 @ 0.000023040 -0.000004713 0.000009276 -0.000084573 0.000023485 -0.000030531 -0.000055259 0.000048263 -0.000003079 0.000063274 0.000007349 0.000024879 -0.000033587 0.000002871 -0.000006056 -0.000021899 0.000040463 -0.000002698 -0.000060809 0.000010591 -0.000107554 -0.000023317 -0.000025501 0.000053130 -0.000024018 0.000079143 0.000034213 0.000111078 -0.000041618 0.000052215 0.000148053 -0.000145819 0.000048181 0.000007903 -0.000051363 0.000064265 0.000042319 -0.000009452 -0.000015545 -0.000132570 0.000069080 -0.000100938 0.000031983 -0.000014364 0.000008572 -0.000000002 -0.000006537 0.000046477 0.000015871 0.000008284 -0.000011677 -0.000041783 -0.000003672 0.000016102 0.000011494 0.000013206 0.000010917 0.000018866 0.000003743 0.000005463 -0.000010056 -0.000021586 -0.000000568 -0.000004379 0.000002992 -0.000008132 -0.000020674 0.000002702 -0.000022435 0.000016544 -0.000004082 -0.000030006 0.000007865 0.000019605 0.000007610 0.000009323 0.000009344 -0.000009708 0.000018914 -0.000003212 0.000010023 -0.000020250 -0.000008049 -0.000021585 0.000002654 -0.000003355 -0.000030227 0.000016457 0.000008539 0.000010742 0.000002937 0.000016988 0.000014292 -0.000006828 -0.000014434 -0.000010791 -0.000004069 -0.000014171 -0.000011096 -0.000004501 0.000005281 0.000006268 252.20499999999987 AuxInfo=1/0/N:16,18,12,13,17,9,15,8,10,11,14,7,5,6,2,3,4,1/E:(9,10)(13,14)(15,16)/CRV:1.3,2.3,4.3,5.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:34SO1O1O1NNCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s8;s9;s4s5s6;s1;s13;s15;s17;s8;s9;s9;s12;s12;s12;s5;s6;s13;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000048517 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H16N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.20499999999987 0 1 AuxInfo=1/0/N:16,18,12,13,17,9,15,8,10,11,14,7,5,6,2,3,4,1/E:(9,10)(13,14)(15,16)/CRV:1.3,2.3,4.3,5.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:34SO1O1O1NNCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s8;s9;s4s5s6;s1;s13;s15;s17;s8;s9;s9;s12;s12;s12;s5;s6;s13;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12050.inp" -scrdir="/scratch/" chk=000048517-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 000048517 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000303 0.000072 0.080408 0.029483 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.593053e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1491.8169138297 220 508 220 71 71 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 34 34 34 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 0 252.20499999999987 AuxInfo=1/0/N:16,18,12,13,17,9,15,8,10,11,14,7,5,6,2,3,4,1/E:(9,10)(13,14)(15,16)/CRV:1.3,2.3,4.3,5.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:34SO1O1O1NNCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s8;s9;s4s5s6;s1;s13;s15;s17;s8;s9;s9;s12;s12;s12;s5;s6;s13;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.279353 0.000000 5.026135 4.741856 0.000000 5.882494 4.639409 4.645929 0.000000 4.012945 2.313064 4.079203 2.341257 0.000000 4.863831 4.055338 2.312708 2.339053 2.361650 0.000000 2.884473 2.481214 2.477859 4.209970 2.503662 2.502287 0.000000 1.920838 3.356991 3.253166 4.660206 3.198787 3.181484 1.597591 0.000000 3.347227 2.868846 2.902363 5.627465 3.797358 3.797895 1.558080 2.623307 0.000000 3.136784 1.250747 3.709468 3.663067 1.416587 2.832747 1.547337 2.537088 2.539208 0.000000 4.223971 3.694739 1.256892 3.657974 2.837897 1.409239 1.545704 2.486342 2.555171 2.559062 0.000000 2.842692 4.756524 3.195952 5.708908 4.593352 3.902782 2.635549 1.538721 3.158817 3.944485 3.004187 0.000000 4.767194 3.300167 3.159754 5.900446 4.228647 4.137574 2.575610 3.987864 1.518493 3.125157 3.024684 4.518504 0.000000 4.851144 3.616900 3.634055 1.255683 1.403575 1.410318 2.960465 3.558180 4.373813 2.521625 2.524008 4.662108 4.720230 0.000000 1.920427 4.731507 6.114212 6.152136 4.794336 5.570011 4.277002 2.898752 5.095410 4.421837 5.284328 3.521253 6.524074 5.398159 0.000000 5.403651 3.360073 4.465061 6.569107 4.747374 5.138959 3.583675 4.993112 2.544441 3.635403 4.206971 5.693585 1.355824 5.457678 7.237456 0.000000 2.799651 5.760604 7.414952 7.618760 6.168719 7.044338 5.542257 4.197275 6.101906 5.675661 6.658459 4.585078 7.555149 6.870911 1.503076 8.162424 0.000000 3.808849 6.355812 8.578839 8.247107 6.816164 7.986555 6.559325 5.328320 7.147501 6.431007 7.724450 5.884297 8.535413 7.613778 2.527112 9.005718 1.357460 0.000000 2.448391 3.673018 3.609015 3.934064 2.855807 2.865117 2.200708 1.107189 3.550810 2.711407 2.688560 2.181573 4.767058 3.008002 2.744096 5.744477 4.212282 5.234306 0.000000 3.630084 3.918299 2.744456 6.248944 4.635028 4.190180 2.169223 2.765420 1.104147 3.479237 2.810299 2.711601 2.146823 5.008742 5.261650 3.289796 6.192265 7.357947 3.782188 0.000000 2.890066 2.580354 3.972880 6.181207 4.093438 4.609797 2.164708 2.872707 1.103835 2.695170 3.491767 3.553534 2.162395 4.943177 4.785307 2.674158 5.601068 6.552824 3.838151 1.792599 0.000000 3.022057 4.939752 3.482784 6.568366 5.223832 4.631636 2.944736 2.194181 2.885893 4.322929 3.496297 1.102059 4.243796 5.439912 4.038621 5.371634 4.859600 6.176157 3.103626 2.171269 3.172007 0.000000 3.001174 5.475183 4.190510 6.209931 5.230739 4.652847 3.578384 2.171699 4.177021 4.707721 3.962433 1.104608 5.587708 5.282315 3.080702 6.718710 4.000794 5.325953 2.479973 3.738880 4.415396 1.776776 0.000000 3.850774 5.273540 2.538232 5.488009 4.756402 3.499157 2.890997 2.207868 3.492292 4.295098 2.655059 1.104695 4.613171 4.512636 4.436348 5.901947 5.581428 6.866773 2.583037 2.964198 4.156584 1.790185 1.787868 0.000000 4.502831 2.515573 5.089290 2.543619 1.025231 3.276905 3.429883 4.027640 4.609611 2.089925 3.856305 5.488729 4.959789 2.066391 5.140194 5.259721 6.429223 6.885833 3.616101 5.520653 4.745072 6.112990 6.044362 5.724170 0.000000 5.775334 5.061839 2.516048 2.533242 3.275320 1.025411 3.430522 4.000517 4.616214 3.851067 2.086620 4.462023 4.834393 2.070323 6.347131 5.874317 7.830249 8.795734 3.621846 4.869579 5.510902 5.218033 5.153349 3.836700 4.099548 0.000000 5.515157 4.156720 2.645657 5.891272 4.603194 3.962892 3.000859 4.409324 2.228266 3.736911 2.873708 4.727366 1.099431 4.780015 7.156053 2.127722 8.270920 9.317983 5.103722 2.498054 3.114769 4.509237 5.830905 4.562339 5.410389 4.455554 0.000000 2.496279 4.591530 6.389540 5.596697 4.380521 5.437857 4.473433 3.284267 5.496734 4.286823 5.411795 4.195657 6.814496 5.003880 1.101905 7.456680 2.172218 2.682435 2.825081 5.833144 5.220041 4.847216 3.860386 4.986953 4.549368 6.214290 7.445154 0.000000 2.469022 5.288972 5.743873 6.077580 5.022827 5.323897 4.307239 2.754854 5.206984 4.743223 5.050147 2.982295 6.660199 5.353452 1.104872 7.543277 2.161335 3.302016 2.491194 5.195942 5.100099 3.652443 2.304501 3.776860 5.512547 5.974410 7.146590 1.806173 0.000000 6.486931 4.233925 5.018589 7.061886 5.441898 5.713035 4.504144 5.985126 3.542209 4.493552 4.883715 6.645564 2.141866 6.041290 8.301747 1.096221 9.250785 10.078985 6.684781 4.190811 3.763706 6.328619 7.699488 6.744830 5.897114 6.338619 2.472495 8.481747 8.589008 0.000000 5.071275 2.981890 5.197039 6.876203 4.821467 5.646728 3.815288 5.057834 2.805900 3.611602 4.760852 5.894455 2.143074 5.766405 6.931210 1.096362 7.724156 8.455957 5.820463 3.646929 2.487667 5.548334 6.833230 6.288843 5.194099 6.487851 3.113085 7.133375 7.384525 1.870884 0.000000 3.109497 6.290793 7.523467 8.322719 6.833326 7.478673 5.822933 4.441535 6.177318 6.192779 6.923201 4.495786 7.666746 7.489859 2.216649 8.320219 1.098759 2.130799 4.649312 6.091593 5.670796 4.579053 3.833271 5.515409 7.203958 8.235871 8.357123 3.126637 2.530774 9.416054 7.909957 0.000000 4.677053 7.262894 9.514578 9.341286 7.870425 9.036208 7.507208 6.274600 7.968735 7.417057 8.709273 6.710501 9.361125 8.694331 3.525277 9.785037 2.143533 1.095290 6.258344 8.124380 7.304822 6.894174 6.102054 7.719137 7.930118 9.847126 10.173259 3.773759 4.211562 10.861940 9.181411 2.478314 0.000000 4.090632 6.171659 8.738441 7.820686 6.483946 7.864567 6.637106 5.520692 7.371138 6.275941 7.771893 6.299057 8.680785 7.307960 2.792092 9.090628 2.146895 1.096974 5.268130 7.718582 6.800346 6.708167 5.823051 7.225541 6.406236 8.677472 9.469476 2.491348 3.647265 10.132261 8.523948 3.117051 1.867930 0.000000 C12H16N2O3S 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 0 252.20499999999987 AuxInfo=1/0/N:16,18,12,13,17,9,15,8,10,11,14,7,5,6,2,3,4,1/E:(9,10)(13,14)(15,16)/CRV:1.3,2.3,4.3,5.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:34SO1O1O1NNCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s8;s9;s4s5s6;s1;s13;s15;s17;s8;s9;s9;s12;s12;s12;s5;s6;s13;s15;s15;s16;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4949269 0.2559134 0.2265194 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52428 LenC2= 9387 LenP2D= 29985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.80D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 213 213 214 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1198.49890663140 -1198.00215641918 0.496750212220 -1198.69349161323 -0.691335194045 -1198.99701609717 -0.303524483938 -1199.00402078952 -0.007004692351 -1199.00998990360 -0.005969114081 -1199.01052015505 -0.000530251450 -1199.01063955035 -0.000119395300 -1199.01066177190 -0.000022221550 -1199.01066564019 -0.000003868290 -1199.01061444176 0.000051198429 -1199.01061473468 -0.000000292922 -1199.01061466701 0.000000067673 -1199.01061481051 -0.000000143500 -1199.01061483431 -0.000000023806 -1199.01061483498 -0.000000000664 -1199.01061483501 -0.000000000033 -1199.01061483508 -0.000000000071 -1199.01061483506 0.000000000018 -1199.01061484 19 1.194091870889e+03 -5.798027023320e+03 1.913107623766e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907144. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 2.81D+02 1.00D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.51D+02 2.63D+00. 102 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 5.44D-01 7.97D-02. 102 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 4.64D-04 2.95D-03. 70 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 8.43D-08 3.13D-05. 9 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 7.39D-12 2.31D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.85D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 490 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.185 2.769 162.345 -17.667 1.472 155.090 304.911 0.388 322.104 -61.028 9.108 320.617 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2582.800S 2017-05-13T01:09:56.000+02:00 -88.08645 -18.78392 -18.78114 -18.77879 -14.07924 -14.07546 -10.07737 -10.05016 -10.04504 -9.97275 -9.97014 -9.94239 -9.92374 -9.91407 -9.90881 -9.90735 -9.90614 -9.89287 -7.68692 -5.71056 -5.70597 -5.69539 -1.01929 -0.99435 -0.99007 -0.90508 -0.86719 -0.79063 -0.74695 -0.71897 -0.69271 -0.66315 -0.64460 -0.62038 -0.61870 -0.60474 -0.56330 -0.53204 -0.52524 -0.51267 -0.49937 -0.47098 -0.45791 -0.44573 -0.43347 -0.41740 -0.41293 -0.40904 -0.40319 -0.39852 -0.39481 -0.38355 -0.37830 -0.36657 -0.36403 -0.35413 -0.35064 -0.33948 -0.33342 -0.32573 -0.31915 -0.30244 -0.28702 -0.27655 -0.27157 -0.26918 -0.25547 -0.24116 -0.23200 -0.22762 -0.19904 -0.10826 -0.06812 -0.05077 -0.03013 -0.01977 -0.00713 0.03024 0.03754 0.05950 0.06153 0.07933 0.08657 0.09997 0.10648 0.11117 0.11808 0.12370 0.12912 0.13053 0.13254 0.13844 0.14263 0.15287 0.15348 0.16144 0.16562 0.16924 0.17404 0.18808 0.19477 0.21517 0.21644 0.22670 0.23253 0.23882 0.25030 0.25732 0.26184 0.27391 0.27528 0.28086 0.28565 0.29152 0.29447 0.30493 0.31426 0.31979 0.32482 0.32942 0.33662 0.34541 0.34800 0.35492 0.36880 0.38518 0.38647 0.39652 0.39897 0.41054 0.42152 0.42967 0.44344 0.46219 0.46710 0.47162 0.48550 0.49680 0.50530 0.51771 0.53429 0.53729 0.54330 0.55201 0.56047 0.56592 0.57281 0.58946 0.60899 0.62454 0.65335 0.66969 0.67979 0.69175 0.71459 0.73552 0.75397 0.76911 0.78864 0.80029 0.81082 0.81816 0.84000 0.85324 0.86653 0.87530 0.87854 0.88323 0.90777 0.91648 0.93352 0.95815 0.96478 0.99263 1.00875 1.01964 1.05113 1.06724 1.09686 1.10718 1.11825 1.13885 1.15335 1.16246 1.16487 1.17112 1.18932 1.23366 1.26558 1.29587 1.32850 1.33368 1.40184 1.43155 1.47302 1.60896 1.72524 1.75369 5.16727 5.19071 5.29572 7.43284 22.30793 22.37050 22.38919 22.44252 22.48448 22.57366 22.58425 22.61832 22.64602 22.66743 22.66969 22.70135 31.43154 31.46421 41.49928 41.53985 41.55555 191.67435 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 S O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.203156 -0.178920 -0.207934 -0.220324 -0.378979 -0.376500 0.093285 -0.471956 -0.521020 0.197669 0.158989 -0.661094 -0.052442 0.147946 -0.711793 -0.580031 -0.000431 -0.544834 0.279710 0.229497 0.247841 0.244057 0.224320 0.249541 0.366518 0.365207 0.247160 0.267532 0.254101 0.214411 0.232284 0.236687 0.224569 0.221776 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 N N C C C C C C C C C C C C 0.203156 -0.178920 -0.207934 -0.220324 -0.012461 -0.011292 0.093285 -0.192246 -0.043682 0.197669 0.158989 0.056824 0.194718 0.147946 -0.190160 -0.133336 0.236255 -0.098488 0.00000 7.95517307e-01 3.93199772e-01 6.00581957e-01 2.03185417e+02 2.76859592e+00 1.62345007e+02 -1.76666705e+01 1.47214286e+00 1.55090477e+02 -6.1204 0.0017 0.0018 0.0023 6.7432 11.3499 18.0184 21.5263 44.7814 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6579 21.4605 44.7441 51.2526 65.3485 70.9929 85.4258 120.6324 146.4716 148.0992 158.5259 170.7031 182.0404 222.6214 235.3364 261.9610 282.2486 317.7105 350.2290 359.2876 360.8753 393.9723 402.0176 439.6230 485.7692 507.1148 556.7950 591.8529 607.4535 623.0119 630.5195 647.0085 683.1554 707.6245 727.2827 746.3837 769.9517 778.9451 835.4461 877.9362 904.3124 938.2380 952.9328 953.6075 953.9386 987.0900 988.9429 995.8170 1001.0056 1016.1338 1058.4739 1075.8702 1086.1310 1115.4431 1144.1464 1179.2799 1196.6385 1220.2739 1249.7702 1267.2661 1286.3348 1290.2965 1291.8524 1310.1491 1324.4221 1358.2278 1373.9401 1376.6282 1403.7317 1418.5882 1423.3572 1446.3558 1452.5370 1465.3771 1473.4277 1620.8412 1652.3453 1658.7471 1661.6523 1674.4838 2993.4000 3008.2875 3010.9640 3018.9981 3080.1951 3081.6172 3088.3245 3090.2221 3093.9181 3106.8556 3111.3903 3118.2072 3200.9931 3204.6661 3520.2607 3523.3113 4.4332 5.1678 4.5388 2.6118 2.9550 4.1420 3.6294 3.9758 5.1631 3.7700 9.0099 5.6239 4.2815 2.9515 1.3661 2.8442 3.0298 3.7985 5.4693 5.6532 6.1605 2.2223 2.2161 3.0130 8.6676 4.3629 2.3255 3.9821 3.6851 3.8455 2.6341 2.9273 2.6106 3.1796 2.4495 2.1347 3.2867 1.8296 2.1057 1.3420 2.8673 2.0177 2.0149 1.3259 1.3652 2.7169 2.2409 2.0686 1.1308 1.1948 1.7623 1.3773 3.1693 2.8280 2.6281 4.5914 1.5449 1.2282 1.2393 1.3568 1.7499 1.3903 1.5129 1.3218 1.3972 9.3786 1.8595 1.5238 1.1972 1.1513 1.1561 1.1075 1.1225 1.0596 1.0458 7.3424 4.5602 5.2122 7.7583 5.5478 1.0372 1.0809 1.0604 1.0588 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