Gaussian 09 GINC-KIMIK2120 CBGUSER 000112714 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 198.18079999999992 0 1 AuxInfo=1/0/N:11,14,8,6,7,9,10,13,12,5,3,4,2,1/CRV:8.3,9.3,12.2,13.1/rA:33SO1NN2NCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s3;s1s9;s8;s1s4s5;s2s4;s13;s6;s6;s7;s7;s8;s8;s3;s9;s9;s10;s10;s11;s11;s11;s5;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13309.inp" -scrdir="/scratch/" chk=000112714.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000112714 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 13 14 14 14 10 12 13 7 9 21 12 13 12 29 30 7 8 15 16 17 18 11 19 20 10 22 23 24 25 26 27 28 14 31 32 33 1.8164 1.7741 1.2292 1.4582 1.4561 1.0197 1.2966 1.3767 1.3713 1.0139 1.0143 1.5277 1.5291 1.0975 1.0974 1.0967 1.0969 1.5203 1.0963 1.0963 1.5236 1.0975 1.0972 1.0957 1.0949 1.0945 1.0948 1.0947 1.5056 1.0936 1.0935 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 9 12 12 12 29 7 7 7 8 8 15 3 3 3 6 6 17 6 6 6 11 11 19 3 3 3 10 10 22 1 1 1 9 9 24 8 8 8 26 26 27 1 1 4 2 2 4 13 13 13 31 31 32 1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 12 9 21 21 13 29 30 30 8 15 16 15 16 16 6 17 18 17 18 18 11 19 20 19 20 20 10 22 23 22 23 23 9 24 25 24 25 25 26 27 28 27 28 28 4 5 5 4 14 14 31 32 33 32 33 33 101.3686 110.9045 109.6687 109.8831 119.6684 121.665 121.0551 117.2308 111.1808 109.8581 109.7687 109.4104 109.4428 107.0887 110.3227 109.9196 110.2635 109.0785 109.3375 107.8713 111.5096 109.8732 109.876 109.2048 109.0509 107.2231 109.85 109.8929 109.573 109.7165 109.6822 108.1005 110.3381 108.643 109.4007 110.5085 109.8836 108.0187 110.2655 111.0171 110.9897 108.0715 108.0826 108.3079 118.2312 112.2054 129.5631 126.6445 120.9145 112.3951 109.3321 111.7992 108.9336 108.3828 109.5935 108.7754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 9 9 9 21 21 21 7 7 7 21 21 21 13 13 12 12 29 29 30 30 8 8 8 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 6 6 6 19 19 19 20 20 20 3 3 3 22 22 22 23 23 23 2 2 2 4 4 4 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 12 12 7 7 7 7 7 7 9 9 9 9 9 9 12 12 13 13 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 9 24 25 4 5 6 17 18 6 17 18 10 22 23 10 22 23 1 5 2 14 1 4 1 4 3 17 18 3 17 18 3 17 18 11 19 20 11 19 20 11 19 20 26 27 28 26 27 28 26 27 28 1 24 25 1 24 25 1 24 25 31 32 33 31 32 33 178.4389 57.148 -60.5572 -120.0077 59.8026 -179.5487 -59.2204 59.578 58.9077 179.236 -61.9656 -178.4805 -57.6786 60.9625 -57.0628 63.7391 -177.6198 -0.2255 -179.9976 -92.4659 89.9976 2.9165 -177.3003 -179.7009 0.0822 179.1314 58.2991 -59.4437 57.8735 -62.9588 179.2984 -59.63 179.5378 61.7949 178.5473 -60.2267 57.5136 -59.933 61.2929 179.0333 57.1181 178.344 -63.9157 179.9268 -60.331 60.1884 58.3126 178.0547 -61.4259 -58.5593 61.1828 -178.2978 -179.9787 -59.8036 59.3059 59.1131 179.2882 -61.6023 -59.4877 60.6874 179.7969 42.9946 163.0119 -76.7447 -139.3092 -19.2919 100.9515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 39131 LenC2= 6738 LenP2D= 21109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.44D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00212 0.00351 0.00389 0.00427 0.00498 0.00658 0.00925 0.01134 0.01432 0.01826 0.02082 0.02403 0.03533 0.03571 0.03891 0.04253 0.04424 0.04744 0.04827 0.04863 0.04891 0.05397 0.05556 0.05578 0.05612 0.05691 0.05768 0.07030 0.07506 0.08363 0.08400 0.08990 0.09224 0.10937 0.11838 0.12223 0.12247 0.12729 0.12802 0.13714 0.14823 0.15735 0.16000 0.16003 0.16006 0.16032 0.16287 0.16798 0.18625 0.20717 0.21796 0.21903 0.22041 0.22147 0.22847 0.23352 0.24505 0.25022 0.25546 0.26392 0.29537 0.29751 0.30268 0.30491 0.32726 0.33945 0.33962 0.33970 0.34023 0.34041 0.34077 0.34096 0.34098 0.34229 0.34266 0.34280 0.34287 0.34317 0.34423 0.34481 0.34497 0.37254 0.37447 0.37809 0.44374 0.44769 0.45526 0.46878 0.51206 0.52092 0.73584 0.93753 RFO step: Lambda=-6.95712717D-08. 1 2 3 0.00135039 0.00000191 0.00000000 0.00000098 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.62246 3.51185 2.40629 2.80236 2.79410 1.94745 2.50371 2.66171 2.59531 1.91922 1.92690 2.91147 2.92128 2.09276 2.10020 2.09426 2.11565 2.91736 2.09564 2.09598 2.90979 2.11104 2.09042 2.08578 2.09049 2.08881 2.09091 2.09051 2.86855 2.07889 2.08792 2.08778 1.76821 2.00913 1.93652 1.94641 2.13481 2.14862 2.03582 2.09845 1.96870 1.89698 1.91068 1.92047 1.90302 1.86090 1.93828 1.88094 1.96656 1.90869 1.90543 1.86160 1.96771 1.90501 1.90911 1.91130 1.91154 1.85581 1.90853 1.98530 1.88399 1.91589 1.90466 1.86348 1.87784 1.92639 1.90095 1.89950 1.92709 1.93141 1.94476 1.93778 1.93738 1.88106 1.88162 1.87850 2.17773 2.05001 2.05544 2.16763 2.13956 1.97599 1.92385 1.91774 1.91863 1.91821 1.91905 1.86554 3.10422 1.03390 -1.08979 3.12859 -0.00915 -3.13428 -1.04404 1.00499 0.91782 3.00806 -1.22609 2.87966 -1.25487 0.80957 -1.17741 0.97124 3.03568 0.00584 -3.13961 0.01171 -3.13228 -0.02588 3.11929 -3.14142 0.00375 3.12836 1.05473 -0.97605 0.99366 -1.07997 -3.11074 -1.03264 -3.10626 1.14614 3.13921 -1.01591 1.00791 -1.02253 1.10554 3.12937 1.01268 3.14075 -1.11861 3.13769 -1.04853 1.04029 1.01318 3.11015 -1.08422 -1.01557 1.08140 -3.11297 3.12057 -1.07510 1.04810 0.93125 3.01877 -1.14122 -1.10543 0.98209 3.10529 -0.00599 2.11057 -2.12418 3.13796 -1.02866 1.01976 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0.00000 0.00015 -0.00113 -0.00112 -0.00114 0.00056 0.00082 0.00048 0.00049 0.00042 0.00058 0.00059 0.00052 0.00121 0.00127 0.00125 0.00117 0.00122 0.00121 -0.00003 -0.00029 -0.00073 -0.00074 0.00104 0.00129 -0.00028 -0.00004 0.00022 0.00024 0.00027 0.00023 0.00025 0.00027 0.00022 0.00024 0.00026 0.00047 0.00048 0.00048 0.00048 0.00049 0.00049 0.00049 0.00050 0.00050 -0.00004 -0.00003 -0.00005 -0.00003 -0.00002 -0.00004 -0.00005 -0.00004 -0.00006 -0.00112 -0.00103 -0.00117 -0.00111 -0.00102 -0.00116 -0.00111 -0.00102 -0.00116 -0.00016 -0.00016 -0.00009 -0.00016 -0.00016 -0.00009 -0.00002 -0.00017 0.00010 0.00000 0.00000 0.00001 0.00003 -0.00010 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00008 -0.00008 -0.00003 -0.00002 0.00008 -0.00006 -0.00006 0.00012 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 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0.00000 0.00000 0.00001 0.00004 0.00001 0.00000 0.00000 -0.00003 0.00009 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00006 0.00000 -0.00001 -0.00003 -0.00004 -0.00014 0.00002 -0.00009 -0.00018 0.00028 -0.00030 0.00005 -0.00007 0.00004 0.00002 0.00000 0.00001 0.00001 0.00009 -0.00007 -0.00001 -0.00001 0.00004 -0.00005 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00003 0.00013 -0.00009 -0.00004 -0.00008 0.00015 0.00000 -0.00007 0.00016 -0.00016 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00023 0.00021 -0.00044 0.00001 -0.00004 0.00003 -0.00002 -0.00015 -0.00003 -0.00005 0.00011 0.00014 -0.00102 -0.00098 -0.00088 0.00030 0.00020 0.00034 0.00034 0.00023 0.00056 0.00056 0.00045 0.00194 0.00209 0.00203 0.00177 0.00192 0.00186 -0.00030 -0.00020 -0.00066 -0.00059 0.00114 0.00105 -0.00002 -0.00011 0.00001 0.00004 0.00009 0.00003 0.00007 0.00011 -0.00001 0.00003 0.00007 0.00059 0.00059 0.00059 0.00059 0.00059 0.00059 0.00060 0.00060 0.00060 0.00022 0.00022 0.00020 0.00024 0.00023 0.00021 0.00020 0.00020 0.00018 -0.00088 -0.00078 -0.00091 -0.00093 -0.00083 -0.00097 -0.00089 -0.00080 -0.00093 -0.00199 -0.00216 -0.00210 -0.00206 -0.00224 -0.00217 3.62232 3.51123 2.40638 2.80235 2.79410 1.94747 2.50391 2.66160 2.59538 1.91921 1.92692 2.91145 2.92132 2.09275 2.10019 2.09427 2.11569 2.91737 2.09565 2.09598 2.90976 2.11114 2.09043 2.08579 2.09050 2.08881 2.09091 2.09051 2.86861 2.07890 2.08791 2.08775 1.76818 2.00899 1.93654 1.94632 2.13463 2.14890 2.03551 2.09850 1.96863 1.89702 1.91070 1.92046 1.90303 1.86091 1.93837 1.88088 1.96655 1.90868 1.90547 1.86155 1.96772 1.90498 1.90909 1.91131 1.91154 1.85583 1.90854 1.98527 1.88402 1.91602 1.90457 1.86344 1.87776 1.92654 1.90095 1.89943 1.92725 1.93125 1.94477 1.93777 1.93738 1.88106 1.88164 1.87850 2.17796 2.05022 2.05500 2.16764 2.13953 1.97602 1.92382 1.91759 1.91861 1.91817 1.91917 1.86568 3.10320 1.03292 -1.09067 3.12889 -0.00895 -3.13394 -1.04370 1.00522 0.91838 3.00862 -1.22564 2.88160 -1.25278 0.81160 -1.17565 0.97316 3.03753 0.00554 -3.13981 0.01105 -3.13287 -0.02474 3.12033 -3.14144 0.00364 3.12836 1.05478 -0.97596 0.99369 -1.07990 -3.11064 -1.03265 -3.10624 1.14621 3.13979 -1.01532 1.00850 -1.02194 1.10613 3.12996 1.01328 3.14136 -1.11800 3.13791 -1.04831 1.04049 1.01342 3.11038 -1.08401 -1.01537 1.08160 -3.11279 3.11969 -1.07588 1.04719 0.93032 3.01794 -1.14219 -1.10632 0.98130 3.10436 -0.00798 2.10841 -2.12628 3.13589 -1.03090 1.01759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000016 0.006798 0.001351 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.639174e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 13 14 14 14 10 12 13 7 9 21 12 13 12 29 30 7 8 15 16 17 18 11 19 20 10 22 23 24 25 26 27 28 14 31 32 33 1.9169 1.8584 1.2734 1.4829 1.4786 1.0305 1.3249 1.4085 1.3734 1.0156 1.0197 1.5407 1.5459 1.1074 1.1114 1.1082 1.1196 1.5438 1.109 1.1091 1.5398 1.1171 1.1062 1.1037 1.1062 1.1053 1.1065 1.1063 1.518 1.1001 1.1049 1.1048 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 10 7 7 9 12 12 12 29 7 7 7 8 8 15 3 3 3 6 6 17 6 6 6 11 11 19 3 3 3 10 10 22 1 1 1 9 9 24 8 8 8 26 26 27 1 1 4 2 2 4 13 13 13 31 31 32 1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 12 9 21 21 13 29 30 30 8 15 16 15 16 16 6 17 18 17 18 18 11 19 20 19 20 20 10 22 23 22 23 23 9 24 25 24 25 25 26 27 28 27 28 28 4 5 5 4 14 14 31 32 33 32 33 33 101.3111 115.1145 110.9544 111.5212 122.3154 123.1067 116.6439 120.2326 112.798 108.6889 109.4738 110.0347 109.0348 106.6219 111.0554 107.7701 112.6756 109.3601 109.1733 106.6619 112.7415 109.149 109.3838 109.5096 109.523 106.3298 109.3506 113.7493 107.9447 109.7724 109.1292 106.7697 107.5925 110.3739 108.9163 108.8333 110.4144 110.6616 111.4267 111.0265 111.004 107.7769 107.8087 107.6303 124.7747 117.4567 117.7682 124.196 122.588 113.2158 110.2282 109.8784 109.9297 109.9056 109.9537 106.8876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 12 12 10 10 9 9 9 21 21 21 7 7 7 21 21 21 13 13 12 12 29 29 30 30 8 8 8 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 6 6 6 19 19 19 20 20 20 3 3 3 22 22 22 23 23 23 2 2 2 4 4 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 10 10 10 12 12 7 7 7 7 7 7 9 9 9 9 9 9 12 12 13 13 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 9 24 25 4 5 6 17 18 6 17 18 10 22 23 10 22 23 1 5 2 14 1 4 1 4 3 17 18 3 17 18 3 17 18 11 19 20 11 19 20 11 19 20 26 27 28 26 27 28 26 27 28 1 24 25 1 24 25 1 24 25 31 32 33 31 32 177.8588 59.2381 -62.4404 179.255 -0.5244 -179.5811 -59.8191 57.5819 52.5871 172.3491 -70.2499 164.9926 -71.8986 46.3847 -67.4607 55.6481 173.9314 0.3348 -179.8864 0.6711 -179.4663 -1.4828 178.7219 -179.9901 0.2146 179.2416 60.4318 -55.9233 56.9324 -61.8775 -178.2325 -59.1659 -177.9757 65.6692 179.8632 -58.2074 57.7492 -58.5865 63.3429 179.2995 58.0226 179.952 -64.0914 179.7765 -60.0761 59.6042 58.0509 178.1983 -62.1214 -58.188 61.9594 -178.3603 178.7955 -61.5985 60.0518 53.3566 172.9626 -65.3871 -63.3362 56.2697 177.92 -0.3432 120.9269 -121.7068 179.7917 -58.9381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.18079999999992 AuxInfo=1/0/N:11,14,8,6,7,9,10,13,12,5,3,4,2,1/CRV:8.3,9.3,12.2,13.1/rA:33SO1NN2NCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s3;s1s9;s8;s1s4s5;s2s4;s13;s6;s6;s7;s7;s8;s8;s3;s9;s9;s10;s10;s11;s11;s11;s5;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.375791 0.000000 4.057236 7.027185 0.000000 2.646701 2.329384 6.126575 0.000000 2.620498 4.447324 5.367426 2.413832 0.000000 6.472417 9.350331 2.451042 8.550417 7.736873 0.000000 5.145524 8.020437 1.458200 7.395607 6.714594 1.527700 0.000000 7.667264 10.464108 3.806870 9.872107 9.127931 1.529090 2.521910 0.000000 2.746754 5.750636 1.456099 5.066804 4.523110 3.753887 2.400374 4.922078 0.000000 1.816435 4.893568 2.438917 3.748192 3.087666 4.888580 3.745833 6.220136 1.523625 0.000000 8.973005 11.791369 4.971677 11.058173 10.216347 2.520774 3.875575 1.520337 6.235309 7.409178 0.000000 1.774149 3.148257 5.214674 1.296593 1.371307 7.660815 6.504092 8.995022 4.159456 2.778045 10.180141 0.000000 2.841040 1.229176 6.280598 1.376670 3.634333 8.634749 7.402799 9.849067 5.128973 4.084521 11.100522 2.311586 0.000000 3.399253 2.383113 5.907709 2.396117 4.397765 8.096706 6.991289 9.298786 4.967489 4.065441 10.473710 3.150513 1.505588 0.000000 6.657277 9.335167 2.688394 8.489145 7.839695 1.097460 2.162714 2.158222 4.045012 5.003225 2.759290 7.709588 8.542557 7.837284 0.000000 6.663613 9.726089 2.700718 8.704522 7.601017 1.097365 2.161505 2.158566 4.057385 5.007294 2.737437 7.720745 8.955871 8.519015 1.765336 0.000000 5.259885 7.806706 2.102098 7.470295 7.134886 2.152186 1.096704 2.738806 2.647084 4.063410 4.159849 6.717347 7.274632 6.753000 2.503973 3.062167 0.000000 5.255915 8.261699 2.106499 7.701257 6.855038 2.155621 1.096858 2.752050 2.655191 4.054398 4.155071 6.715842 7.745796 7.525106 3.065521 2.498848 1.773180 0.000000 7.754552 10.308987 4.105896 9.933513 9.447714 2.163233 2.766649 1.096261 5.058755 6.424194 2.147023 9.157124 9.758944 9.124101 2.499210 3.066905 2.528122 3.107080 0.000000 7.737623 10.640231 4.100599 10.100689 9.236706 2.163320 2.745121 1.096330 5.047091 6.410841 2.145105 9.149182 10.102265 9.698211 3.066877 2.517010 3.056201 2.519061 1.765066 0.000000 4.315092 7.472124 1.019676 6.307245 5.164119 2.644188 2.041325 4.066757 2.042033 2.619633 5.065894 5.276742 6.668907 6.417843 2.974709 2.457683 2.948871 2.410399 4.597722 4.273507 0.000000 2.922037 6.056930 2.100536 5.486923 4.722691 4.055453 2.634223 5.047389 1.097498 2.157361 6.420877 4.468689 5.590474 5.673094 4.596289 4.258149 2.977914 2.412596 5.250903 4.931139 2.417692 0.000000 2.924788 5.415954 2.096290 5.137298 5.096365 4.061948 2.655453 5.058340 1.097175 2.156683 6.434822 4.450968 4.904082 4.583688 4.242574 4.612711 2.427301 3.023697 4.954441 5.249946 2.946165 1.776658 0.000000 2.402582 4.867187 2.698948 3.606774 3.335486 5.026663 4.064783 6.419351 2.166034 1.095684 7.508004 2.911414 3.889257 3.528118 4.898633 5.208991 4.279442 4.618698 6.561373 6.783734 2.969939 3.070684 2.503433 0.000000 2.412379 5.584882 2.685240 4.103181 2.746582 5.003419 4.035671 6.393953 2.157559 1.094921 7.477947 2.953997 4.737339 4.866812 5.189076 4.879204 4.600762 4.231152 6.772185 6.524930 2.427568 2.500350 3.063906 1.772447 0.000000 9.819416 12.591282 5.894637 11.979759 11.181786 3.471522 4.675219 2.159200 7.072851 8.329285 1.094520 11.107194 11.960481 11.334453 3.759169 3.744212 4.825493 4.826386 2.473284 2.472551 6.039838 7.180500 7.195476 8.467323 8.437137 0.000000 9.136922 12.117061 5.129988 11.208181 10.143829 2.783472 4.190150 2.168827 6.447765 7.517497 1.094767 10.254622 11.380872 10.834784 3.128651 2.546806 4.715912 4.357521 3.065938 2.500789 5.003272 6.569878 6.819353 7.665023 7.425601 1.771972 0.000000 9.151304 11.825880 5.133456 11.056452 10.336543 2.781887 4.204183 2.168408 6.456825 7.528372 1.094666 10.261231 11.075428 10.320892 2.568654 3.091902 4.390729 4.724174 2.504186 3.064305 5.283140 6.814726 6.593566 7.466935 7.644051 1.772015 1.774740 0.000000 2.690197 5.143540 4.909996 3.304002 1.013854 7.198826 6.203414 8.562039 4.141723 2.854026 9.637201 2.089993 4.397044 5.100059 7.411316 6.973668 6.737033 6.234799 8.963823 8.591742 4.577634 4.185206 4.880906 3.353597 2.238413 10.589431 9.498431 9.837268 0.000000 3.589813 4.910470 6.209275 2.723501 1.014263 8.529027 7.593954 9.958520 5.467092 3.997199 10.978945 2.084276 4.077931 4.849805 8.576462 8.333705 8.044834 7.768206 10.311377 10.098781 5.939155 5.703216 6.046969 4.093589 3.580508 11.972176 10.859446 11.057443 1.731385 0.000000 3.486463 2.613560 5.672052 3.224784 5.059453 7.737052 6.578541 8.818289 4.696795 4.117715 10.045141 3.764736 2.133765 1.093621 7.500041 8.279353 6.189858 7.108368 8.536526 9.208421 6.326535 5.388798 4.094967 3.663569 5.073720 10.839921 10.497410 9.909985 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74102 1.22738 0.97729 1.00773 1.07736 0.83934 1.78951 1.80872 1.79974 0.21172 0.20873 0.21058 0.59414 0.83890 0.71881 0.26691 0.81079 0.61208 1.13249 0.85919 0.97650 0.84461 1.04400 1.28306 1.06382 0.32300 0.38563 0.26143 1.15936 0.83093 0.83904 0.75929 0.90839 1.00747 1.13944 0.06974 0.14978 0.37823 1.15949 0.83065 0.86762 0.66743 1.04020 0.96549 1.00265 0.21083 -0.06239 0.29834 1.15906 0.83137 0.82126 0.70130 1.06232 0.96299 1.13262 0.30783 0.17124 0.40262 1.17427 0.81419 0.72667 0.60017 0.86701 0.91171 0.89717 0.05488 0.16639 0.15680 1.17429 0.81421 0.73357 0.60904 0.83039 0.93063 0.89234 0.03306 0.23620 0.14121 1.17425 0.81429 0.72591 0.58683 0.86447 0.91588 0.89641 0.04946 0.18356 0.14318 1.17427 0.81423 0.73163 0.60634 0.81821 0.95076 0.88966 0.00682 0.21044 0.12155 1.17426 0.81410 0.71840 0.78149 0.83085 0.94094 0.90991 0.09572 0.25195 0.20453 1.17422 0.81434 0.72671 0.67015 0.89387 0.92152 0.90805 0.16569 0.22324 0.19698 1.17437 0.81433 0.76524 0.41531 0.88174 0.86177 0.82780 0.16178 0.08962 0.22327 1.17452 0.81400 0.79675 0.29010 0.77295 0.88557 0.83926 0.15712 0.11267 0.08384 1.17419 0.81430 0.73494 0.66983 0.91457 0.92192 0.91373 0.20910 0.19989 0.18673 0.51565 0.26561 0.51883 0.30178 0.52024 0.26259 0.52256 0.29089 0.51888 0.28011 0.51925 0.28491 0.51402 0.25295 0.51980 0.28405 0.51744 0.24634 0.51091 0.19690 0.51773 0.25391 0.51593 0.26452 0.51552 0.27482 0.51532 0.27096 0.49123 0.16521 0.49034 0.17935 0.50779 0.24023 0.51399 0.26035 0.50816 0.24134 -5.5190 4.3243 -1.8953 7.2630 -117.9282 -81.3938 -98.6125 10.8020 -14.0332 1.5318 -18.6167 17.9177 0.6990 10.8020 -14.0332 1.5318 -137.7811 34.4503 -17.3717 22.3574 42.6057 -43.4234 0.6123 -2.1335 -18.7860 10.6594 -8925.1552 -618.6770 -376.4125 180.3748 -268.4721 85.4199 -33.0867 -33.1719 -10.7752 -1420.1135 -1468.6738 -185.8283 52.9815 -67.5300 0.6169 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 0 198.18079999999992 AuxInfo=1/0/N:11,14,8,6,7,9,10,13,12,5,3,4,2,1/CRV:8.3,9.3,12.2,13.1/rA:33SO1NN2NCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s3;s1s9;s8;s1s4s5;s2s4;s13;s6;s6;s7;s7;s8;s8;s3;s9;s9;s10;s10;s11;s11;s11;s5;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.758791 0.000000 4.146032 6.844388 0.000000 2.831541 2.370944 6.671982 0.000000 2.773695 4.201720 5.248629 2.310203 0.000000 6.607561 9.259831 2.492896 9.141812 7.592896 0.000000 5.286454 7.849895 1.482946 7.954586 6.665302 1.540685 0.000000 7.852340 10.399792 3.877167 10.485126 9.046634 1.545873 2.570832 0.000000 2.798181 5.417626 1.478573 5.501753 4.474964 3.847916 2.499311 5.068446 0.000000 1.916923 4.669675 2.462906 4.212930 2.942835 4.934684 3.812740 6.308899 1.539796 0.000000 9.165406 11.786746 5.065452 11.699324 10.084281 2.572582 3.949005 1.543801 6.392884 7.499140 0.000000 1.858390 2.833249 5.382593 1.324907 1.373380 7.843573 6.700804 9.211696 4.285539 2.919869 10.397532 0.000000 3.155766 1.273354 7.283581 1.408515 3.629439 9.753034 8.434945 10.997059 5.952900 4.914779 12.310783 2.394682 0.000000 4.672282 2.451080 8.790345 2.444137 4.740150 11.262766 9.951846 12.512480 7.470097 6.397669 13.821217 3.700809 1.517973 0.000000 6.707748 9.408534 2.707068 9.064091 7.353635 1.107438 2.166466 2.188411 4.102415 4.935460 2.815362 7.753317 9.789125 11.275444 0.000000 6.828518 9.504842 2.738550 9.291429 7.667933 1.111376 2.179571 2.178425 4.133961 5.105657 2.796834 7.986699 9.951334 11.450408 1.779246 0.000000 5.329014 7.773908 2.104869 7.985734 6.819245 2.175762 1.108235 2.817620 2.735286 4.029093 4.250474 6.776677 8.399884 9.901500 2.506097 3.093982 0.000000 5.500707 7.902207 2.175460 8.272217 7.197882 2.181767 1.119555 2.783404 2.799809 4.268158 4.226575 7.074265 8.608911 10.121326 3.091683 2.548802 1.786920 0.000000 7.893962 10.353605 4.165194 10.526929 9.182671 2.178121 2.798244 1.108966 5.197638 6.457532 2.180971 9.285404 10.984944 12.487963 2.538039 3.092729 2.589102 3.099486 0.000000 7.980383 10.423191 4.174713 10.706886 9.422241 2.181296 2.798401 1.109144 5.208018 6.574381 2.181277 9.465450 11.112222 12.628376 3.100607 2.533800 3.150148 2.546971 1.775296 0.000000 4.484537 7.184018 1.030545 6.862762 5.316791 2.663876 2.086679 4.126353 2.089534 2.750250 5.135206 5.568794 7.548559 9.032239 2.937079 2.470749 2.974582 2.556162 4.649189 4.360888 0.000000 2.895947 5.250623 2.182787 5.657246 4.939691 4.309354 2.922004 5.407643 1.117117 2.186941 6.774375 4.548329 5.925234 7.425507 4.792091 4.446917 3.302410 2.784133 5.625465 5.319437 2.485640 0.000000 2.979249 5.368169 2.101835 5.692147 4.894079 4.087456 2.637720 5.102392 1.106201 2.170486 6.512585 4.562182 6.007066 7.508654 4.296070 4.626597 2.408610 2.958576 4.995054 5.266333 2.976897 1.784580 0.000000 2.523107 5.130265 2.710021 4.380906 2.819599 4.969395 4.004227 6.347835 2.164836 1.103749 7.455252 3.093291 5.229694 6.655375 4.732708 5.264934 4.046220 4.692451 6.394285 6.784282 3.136277 3.089888 2.464219 0.000000 2.504654 5.107071 2.722499 4.379362 2.859318 5.099133 4.176506 6.560885 2.187018 1.106241 7.629827 3.101793 5.212397 6.634561 5.117089 5.032044 4.637874 4.584763 6.879991 6.804336 2.579321 2.564872 3.093298 1.817608 0.000000 10.041404 12.601046 6.005759 12.635258 11.091569 3.535997 4.767299 2.202699 7.258673 8.445593 1.105349 11.347378 13.185961 14.699792 3.830175 3.813638 4.942441 4.907388 2.527052 2.528211 6.132912 7.585587 7.285808 8.413772 8.630365 0.000000 9.363986 12.016420 5.230533 11.856537 10.182737 2.841416 4.273846 2.198488 6.606416 7.652892 1.106460 10.546235 12.506628 14.012853 3.180270 2.611531 4.815515 4.456995 3.107859 2.547002 5.079957 6.898247 6.897869 7.695636 7.627070 1.786857 0.000000 9.288193 11.954080 5.221015 11.691284 9.957892 2.837288 4.272344 2.198044 6.596486 7.550148 1.106251 10.381917 12.391152 13.883817 2.628937 3.157861 4.465419 4.795163 2.547321 3.107784 5.328917 7.136765 6.690343 7.349960 7.692891 1.787049 1.785916 0.000000 2.897296 4.881649 4.454619 3.251338 1.015608 6.709971 5.892942 8.189317 3.898677 2.379564 9.164170 2.107446 4.489388 5.695311 6.423337 6.764891 6.101378 6.503945 8.363276 8.615492 4.483501 4.493459 4.408496 2.119294 2.201680 10.188933 9.246734 9.008480 0.000000 3.711955 4.690108 6.189010 2.461783 1.019669 8.473279 7.617658 9.946046 5.482281 3.945447 10.923239 2.044967 3.869971 4.700654 8.168879 8.518606 7.772207 8.182388 10.088677 10.360207 6.209050 5.948266 5.893968 3.737081 3.777597 11.948033 11.000628 10.741435 1.764665 0.000000 5.189586 2.584493 9.333922 3.381361 5.690093 11.781288 10.402640 12.958161 7.945299 7.027841 14.323296 4.536907 2.160845 1.100102 11.865810 11.998123 10.313748 10.480864 12.900007 13.003478 9.616952 7.799070 7.907744 7.358702 7.330139 15.157049 14.539131 14.444362 6.604217 5.740686 0.000000 5.142550 3.167064 9.174365 2.713737 4.854438 11.617715 10.344980 12.874845 7.903596 6.760656 14.155347 3.982884 2.159993 1.104880 11.534128 11.863260 10.220409 10.613234 12.792569 13.072391 9.470689 7.999031 7.869957 6.843316 7.058261 15.039903 14.396058 14.139020 5.829219 4.674618 1.805175 0.000000 5.130914 3.171684 9.158060 2.710728 4.848124 11.649990 10.394569 12.958943 7.896779 6.742954 14.221647 3.976074 2.160590 1.104806 11.666933 11.739514 10.448829 10.555173 13.018713 13.066501 9.282094 7.808620 8.075660 7.052384 6.802651 15.136871 14.334406 14.288629 5.827337 4.671995 1.805646 1.774981 0.000000 2.4436244 0.1353680 0.1293438 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= 177 177 177 177 177 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 8001 NPrTT= 39131 LenC2= 6424 LenP2D= 19960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.79D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 171 172 172 173 173 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -990.581640928711 -990.392312463656 0.189328465054 -990.800985854139 -0.408673390483 -990.893117392616 -0.092131538477 -990.971174194876 -0.078056802260 -990.986411156718 -0.015236961842 -990.990609596405 -0.004198439687 -990.991042381886 -0.000432785481 -990.991064630945 -0.000022249059 -990.991044183403 0.000020447543 -990.991043699235 0.000000484167 -990.991044363980 -0.000000664744 -990.991044495279 -0.000000131300 -990.991044529856 -0.000000034576 -990.991044534370 -0.000000004514 -990.991044534776 -0.000000000406 -990.991044534762 0.000000000014 -990.991044535 17 9.880471402784e+02 -4.292298784136e+03 1.330915783149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626652. IVT= 125008 IEndB= 125008 NGot= 2818572288 MDV= 2667215145 LenX= 2667215145 LenY= 2667180108 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17133673e+00 1.70130551e+00 -7.45685682e-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 16 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013433594 -0.020913464 0.051454142 0.026050647 -0.007966235 0.035553207 0.005006558 -0.008069053 -0.009258986 0.012573762 0.045664123 -0.003675961 0.011817518 0.008337956 -0.013544999 -0.000308581 -0.005931946 0.006435711 -0.009265635 0.000976844 -0.011667839 -0.000207278 0.003183231 -0.002984834 0.008873070 0.001993862 -0.002579779 -0.014044431 0.004190297 -0.016256546 -0.005938124 -0.001711041 0.000967637 0.007557889 0.004916883 -0.008930518 -0.015493210 -0.020386128 -0.026578007 -0.007571098 -0.005618213 -0.007019861 0.002759466 -0.002083823 -0.005089805 -0.001000420 0.008119600 -0.001838786 0.002681325 -0.006016224 0.000930031 -0.004787877 0.002632258 0.014743642 0.002048563 -0.007260738 0.002274674 0.000187512 0.002235725 0.007958655 -0.001615188 0.009362780 -0.005100191 0.004095524 0.002592122 0.015229377 -0.000189758 -0.005440568 0.000890287 -0.002400882 -0.002030153 -0.004365109 -0.003496042 0.006945886 -0.002285054 -0.007622073 -0.001835961 0.001223033 -0.001634771 0.006896465 -0.001864686 -0.000238617 -0.002462101 -0.006901241 -0.000524603 -0.001387421 0.004010411 0.004903116 0.000373927 -0.003785962 0.000364268 -0.006090633 0.002627298 -0.002549185 0.002408239 -0.005541801 0.003402152 -0.005626497 -0.005028138 0.051454142 0.011052744 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -991.026615522859 -991.026648253999 -0.000032731140 -991.026754442708 -0.000106188709 -991.026750721238 0.000003721470 -991.026754869526 -0.000004148288 -991.026754950714 -0.000000081188 -991.026754987403 -0.000000036689 -991.026754988678 -0.000000001275 -991.026754988795 -0.000000000117 -991.026754988816 -0.000000000022 -991.026754988823 -0.000000000007 -991.026754989 11 9.869800631911e+02 -4.217878121500e+03 1.294666633428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626652. IVT= 125008 IEndB= 125008 NGot= 2818572288 MDV= 2667215145 LenX= 2667215145 LenY= 2667180108 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74115 1.22717 0.97986 1.00617 1.10531 0.83712 1.78806 1.80042 1.80366 0.21235 0.21052 0.21006 0.56762 0.72491 0.76527 0.32324 0.65642 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-92.3931 -94.7427 -92.8079 9.1105 -8.9704 0.0196 0.9215 -1.4282 0.5066 9.1105 -8.9704 0.0196 62.8565 73.1800 22.2269 8.2664 23.4806 4.4153 20.7834 29.2126 -4.1698 -2.1713 -9698.8529 -571.9738 -319.9218 486.3865 170.7349 537.8338 71.9317 206.3944 52.3319 -1800.3953 -1745.0673 -129.9137 64.7147 23.4396 189.2219 0 -991.026755 3.579E-9 2.831E-5 0.6851232,-1.061796,0.3766728,6.7734104,-6.6692429,0.0145386 C01 [X(C9H19N3O1S1)] -1.3242681 1.5623436 -0.6325521 @ 0.000032925 0.000031588 -0.000031020 -0.000051923 -0.000065197 0.000070244 -0.000013426 -0.000013390 -0.000006646 0.000067720 -0.000015753 0.000024120 -0.000036884 0.000036353 -0.000030594 0.000017931 0.000000366 -0.000000796 -0.000015115 0.000016214 0.000005388 -0.000012190 -0.000008027 0.000000444 0.000008985 0.000007157 -0.000016318 0.000001885 0.000009187 0.000022370 -0.000002779 -0.000009163 -0.000002125 -0.000093271 -0.000070734 0.000076549 0.000046905 0.000110714 -0.000120988 0.000018113 -0.000003730 -0.000014451 -0.000001669 0.000001758 0.000000411 -0.000001256 -0.000005370 0.000003561 0.000002603 -0.000006390 -0.000002573 0.000004411 -0.000008259 0.000005557 0.000004800 -0.000003322 -0.000003530 -0.000000025 -0.000003383 -0.000001271 0.000010006 0.000008741 -0.000007060 -0.000011695 -0.000018384 0.000016130 0.000010885 -0.000003221 -0.000014887 -0.000015231 0.000007599 -0.000002007 0.000012855 -0.000001189 -0.000010420 0.000001177 -0.000002614 0.000001862 0.000000909 -0.000001601 0.000000562 0.000000743 -0.000002357 -0.000000240 0.000007110 0.000005407 0.000008353 0.000026762 -0.000009649 0.000007597 -0.000004013 0.000007895 0.000006992 -0.000012195 0.000003778 0.000007519 -0.000005054 0.000004974 0.000007267 198.18079999999992 AuxInfo=1/0/N:11,14,8,6,7,9,10,13,12,5,3,4,2,1/CRV:8.3,9.3,12.2,13.1/rA:33SO1NN2NCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s3;s1s9;s8;s1s4s5;s2s4;s13;s6;s6;s7;s7;s8;s8;s3;s9;s9;s10;s10;s11;s11;s11;s5;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000112714 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H19N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.18079999999992 0 1 AuxInfo=1/0/N:11,14,8,6,7,9,10,13,12,5,3,4,2,1/CRV:8.3,9.3,12.2,13.1/rA:33SO1NN2NCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s3;s1s9;s8;s1s4s5;s2s4;s13;s6;s6;s7;s7;s8;s8;s3;s9;s9;s10;s10;s11;s11;s11;s5;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30595.inp" -scrdir="/scratch/" chk=000112714-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000112714 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000049 0.071791 0.029962 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.786056e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 945.2046701012 186 424 186 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.18079999999992 AuxInfo=1/0/N:11,14,8,6,7,9,10,13,12,5,3,4,2,1/CRV:8.3,9.3,12.2,13.1/rA:33SO1NN2NCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s3;s1s9;s8;s1s4s5;s2s4;s13;s6;s6;s7;s7;s8;s8;s3;s9;s9;s10;s10;s11;s11;s11;s5;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.758790 0.000000 4.146032 6.844388 0.000000 2.831540 2.370943 6.671983 0.000000 2.773695 4.201720 5.248630 2.310204 0.000000 6.607561 9.259831 2.492895 9.141811 7.592896 0.000000 5.286455 7.849895 1.482946 7.954586 6.665302 1.540685 0.000000 7.852340 10.399791 3.877166 10.485125 9.046634 1.545873 2.570831 0.000000 2.798181 5.417626 1.478574 5.501752 4.474964 3.847916 2.499311 5.068446 0.000000 1.916924 4.669676 2.462906 4.212930 2.942835 4.934684 3.812740 6.308899 1.539796 0.000000 9.165406 11.786746 5.065452 11.699323 10.084281 2.572582 3.949005 1.543801 6.392884 7.499140 0.000000 1.858390 2.833249 5.382593 1.324907 1.373380 7.843573 6.700804 9.211695 4.285540 2.919869 10.397532 0.000000 3.155766 1.273355 7.283581 1.408514 3.629440 9.753035 8.434946 10.997059 5.952901 4.914780 12.310783 2.394683 0.000000 4.672281 2.451079 8.790345 2.444136 4.740150 11.262766 9.951846 12.512479 7.470096 6.397669 13.821217 3.700809 1.517972 0.000000 6.707749 9.408534 2.707068 9.064091 7.353635 1.107439 2.166466 2.188411 4.102415 4.935459 2.815362 7.753317 9.789126 11.275444 0.000000 6.828518 9.504842 2.738550 9.291429 7.667933 1.111376 2.179571 2.178425 4.133961 5.105657 2.796834 7.986699 9.951334 11.450408 1.779247 0.000000 5.329014 7.773907 2.104869 7.985733 6.819245 2.175763 1.108236 2.817620 2.735286 4.029093 4.250474 6.776677 8.399884 9.901500 2.506098 3.093983 0.000000 5.500707 7.902207 2.175459 8.272216 7.197882 2.181767 1.119555 2.783405 2.799809 4.268158 4.226575 7.074265 8.608911 10.121325 3.091684 2.548802 1.786920 0.000000 7.893962 10.353604 4.165193 10.526929 9.182671 2.178121 2.798244 1.108966 5.197639 6.457532 2.180971 9.285404 10.984945 12.487962 2.538039 3.092729 2.589102 3.099487 0.000000 7.980383 10.423191 4.174712 10.706885 9.422240 2.181296 2.798400 1.109144 5.208018 6.574381 2.181277 9.465449 11.112222 12.628375 3.100607 2.533800 3.150148 2.546971 1.775296 0.000000 4.484537 7.184018 1.030546 6.862762 5.316791 2.663876 2.086679 4.126353 2.089534 2.750250 5.135206 5.568795 7.548560 9.032238 2.937079 2.470749 2.974583 2.556163 4.649189 4.360888 0.000000 2.895947 5.250622 2.182787 5.657246 4.939691 4.309355 2.922004 5.407643 1.117117 2.186941 6.774375 4.548329 5.925234 7.425506 4.792092 4.446917 3.302410 2.784133 5.625466 5.319437 2.485641 0.000000 2.979249 5.368168 2.101835 5.692146 4.894079 4.087457 2.637721 5.102392 1.106201 2.170486 6.512585 4.562182 6.007066 7.508653 4.296070 4.626597 2.408610 2.958576 4.995055 5.266333 2.976897 1.784580 0.000000 2.523107 5.130264 2.710021 4.380906 2.819599 4.969395 4.004227 6.347835 2.164836 1.103749 7.455252 3.093291 5.229695 6.655375 4.732708 5.264934 4.046220 4.692451 6.394285 6.784281 3.136277 3.089888 2.464218 0.000000 2.504653 5.107070 2.722500 4.379361 2.859318 5.099133 4.176506 6.560885 2.187018 1.106241 7.629827 3.101793 5.212397 6.634560 5.117089 5.032045 4.637874 4.584763 6.879991 6.804336 2.579322 2.564872 3.093297 1.817608 0.000000 10.041404 12.601045 6.005758 12.635257 11.091568 3.535997 4.767298 2.202698 7.258672 8.445592 1.105349 11.347378 13.185961 14.699791 3.830175 3.813638 4.942440 4.907388 2.527051 2.528211 6.132912 7.585587 7.285808 8.413772 8.630365 0.000000 9.363985 12.016420 5.230532 11.856537 10.182736 2.841416 4.273846 2.198488 6.606416 7.652891 1.106460 10.546235 12.506628 14.012852 3.180269 2.611530 4.815515 4.456996 3.107859 2.547002 5.079956 6.898247 6.897869 7.695636 7.627070 1.786857 0.000000 9.288193 11.954079 5.221015 11.691284 9.957891 2.837288 4.272344 2.198044 6.596486 7.550148 1.106251 10.381917 12.391153 13.883817 2.628937 3.157861 4.465419 4.795164 2.547321 3.107784 5.328917 7.136765 6.690343 7.349960 7.692891 1.787049 1.785915 0.000000 2.897296 4.881650 4.454620 3.251338 1.015608 6.709970 5.892942 8.189317 3.898677 2.379564 9.164169 2.107446 4.489389 5.695311 6.423336 6.764891 6.101378 6.503946 8.363276 8.615492 4.483501 4.493459 4.408495 2.119294 2.201680 10.188932 9.246733 9.008480 0.000000 3.711954 4.690108 6.189010 2.461783 1.019669 8.473279 7.617658 9.946046 5.482281 3.945447 10.923239 2.044966 3.869971 4.700654 8.168879 8.518606 7.772206 8.182388 10.088676 10.360207 6.209050 5.948266 5.893967 3.737081 3.777597 11.948032 11.000627 10.741435 1.764665 0.000000 5.189585 2.584493 9.333922 3.381361 5.690093 11.781287 10.402640 12.958161 7.945298 7.027841 14.323295 4.536907 2.160845 1.100102 11.865809 11.998123 10.313747 10.480863 12.900007 13.003478 9.616952 7.799070 7.907743 7.358701 7.330138 15.157048 14.539130 14.444361 6.604217 5.740686 0.000000 5.142549 3.167064 9.174365 2.713737 4.854438 11.617715 10.344980 12.874844 7.903596 6.760657 14.155346 3.982884 2.159992 1.104880 11.534128 11.863260 10.220409 10.613233 12.792569 13.072390 9.470689 7.999031 7.869956 6.843316 7.058260 15.039903 14.396057 14.139019 5.829219 4.674618 1.805175 0.000000 5.130914 3.171685 9.158061 2.710728 4.848124 11.649990 10.394569 12.958943 7.896779 6.742954 14.221647 3.976074 2.160590 1.104806 11.666933 11.739514 10.448829 10.555173 13.018713 13.066500 9.282094 7.808620 8.075660 7.052384 6.802650 15.136870 14.334406 14.288629 5.827338 4.671996 1.805646 1.774982 0.000000 C9H19N3OS 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 0 198.18079999999992 AuxInfo=1/0/N:11,14,8,6,7,9,10,13,12,5,3,4,2,1/CRV:8.3,9.3,12.2,13.1/rA:33SO1NN2NCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s3;s1s9;s8;s1s4s5;s2s4;s13;s6;s6;s7;s7;s8;s8;s3;s9;s9;s10;s10;s11;s11;s11;s5;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4436240 0.1353680 0.1293438 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= 8001 NPrTT= 39131 LenC2= 6424 LenP2D= 19960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.79D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 173 173 173 173 173 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -990.629703325591 -990.180901326614 0.448801998976 -990.725158104179 -0.544256777565 -990.554004403970 0.171153700209 -991.008917010430 -0.454912606460 -991.010787975900 -0.001870965471 -991.025171969772 -0.014383993871 -991.026478130216 -0.001306160444 -991.026595159979 -0.000117029763 -991.026609394835 -0.000014234855 -991.026754410506 -0.000145015671 -991.026754087830 0.000000322676 -991.026754638449 -0.000000550619 -991.026754672321 -0.000000033872 -991.026754707665 -0.000000035344 -991.026754708963 -0.000000001298 -991.026754709107 -0.000000000144 -991.026754709142 -0.000000000035 -991.026754709 18 9.869800608498e+02 -4.217878047309e+03 1.294666561649e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626964. IVT= 125320 IEndB= 125320 NGot= 2818572288 MDV= 2667214833 LenX= 2667214833 LenY= 2667179796 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511425. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.49D-15 1.00D-09 XBig12= 3.08D+02 9.64D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.49D-15 1.00D-09 XBig12= 1.19D+02 2.91D+00. 99 vectors produced by pass 2 Test12= 7.49D-15 1.00D-09 XBig12= 3.03D-01 7.96D-02. 99 vectors produced by pass 3 Test12= 7.49D-15 1.00D-09 XBig12= 1.22D-04 1.14D-03. 52 vectors produced by pass 4 Test12= 7.49D-15 1.00D-09 XBig12= 1.53D-08 1.46D-05. 4 vectors produced by pass 5 Test12= 7.49D-15 1.00D-09 XBig12= 7.97D-13 7.76D-08. 1 vectors produced by pass 6 Test12= 7.49D-15 1.00D-09 XBig12= 2.13D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 453 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.712 -6.083 135.812 -2.871 -0.081 92.228 332.215 -13.043 280.622 -7.017 -2.083 151.747 (Enter /mnt/data/applications/G09/g09/l716.exe) PT960.900S Wed Aug 9 01:53:12 2017 -88.10164 -18.73311 -14.04102 -13.98935 -13.98355 -10.01500 -9.98935 -9.93545 -9.93524 -9.92251 -9.89559 -9.89442 -9.88452 -9.88220 -7.70143 -5.72463 -5.71944 -5.71127 -0.93926 -0.88921 -0.83082 -0.80357 -0.73442 -0.71288 -0.67219 -0.65658 -0.62602 -0.58395 -0.55845 -0.55198 -0.52122 -0.51675 -0.48671 -0.44927 -0.42751 -0.42136 -0.40789 -0.40355 -0.39058 -0.38772 -0.37960 -0.36464 -0.35576 -0.35412 -0.34786 -0.33758 -0.33332 -0.32396 -0.31019 -0.29690 -0.29589 -0.29402 -0.28769 -0.28269 -0.22812 -0.22463 -0.21161 -0.18579 -0.17736 -0.06653 -0.00284 0.00732 0.02630 0.04463 0.06662 0.08456 0.09027 0.09420 0.10343 0.11411 0.12106 0.12988 0.14300 0.14938 0.15301 0.15338 0.15575 0.15905 0.17439 0.17861 0.18276 0.18767 0.19258 0.19364 0.19577 0.20094 0.20859 0.22017 0.22556 0.23403 0.25049 0.25822 0.26199 0.26996 0.27384 0.27936 0.28030 0.28379 0.29122 0.30079 0.30792 0.31146 0.32660 0.34101 0.34572 0.35638 0.37547 0.38214 0.38885 0.39281 0.40433 0.41237 0.43248 0.44674 0.45723 0.46641 0.48064 0.49832 0.49956 0.51739 0.53432 0.54961 0.57937 0.58135 0.59935 0.64016 0.67638 0.69679 0.70431 0.71480 0.76572 0.77538 0.78706 0.79974 0.81216 0.82210 0.84694 0.88322 0.89554 0.90677 0.93443 0.95330 0.96365 0.97845 0.97925 0.99109 1.00758 1.02203 1.05023 1.06337 1.06894 1.07821 1.08973 1.09669 1.10818 1.12567 1.14263 1.14836 1.18369 1.18497 1.21791 1.24047 1.28305 1.32126 1.39525 1.41428 1.56679 1.64849 5.12731 5.16599 5.31784 7.39740 22.39310 22.42891 22.49024 22.53501 22.58725 22.62084 22.63289 22.64349 22.66408 31.43461 31.50615 31.53982 41.54433 191.64466 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.295221 -0.251747 -0.291746 -0.112616 -0.576968 -0.366819 -0.362388 -0.342019 -0.341860 -0.711618 -0.688690 -0.071235 0.153017 -0.750146 0.212592 0.176742 0.211271 0.179383 0.194763 0.193153 0.241449 0.210187 0.229431 0.269988 0.247146 0.217575 0.208487 0.211342 0.363159 0.340460 0.237346 0.237818 0.237323 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 S O N N N C C C C C C C C C 0.295221 -0.251747 -0.050297 -0.112616 0.126651 0.022516 0.028266 0.045897 0.097757 -0.194483 -0.051286 -0.071235 0.153017 -0.037660 0.00000 -1.44669721e+00 1.55884778e+00 2.68056413e-01 2.37712064e+02 -6.08251422e+00 1.35812326e+02 -2.87115705e+00 -8.05761848e-02 9.22279618e+01 -19.3382 -0.0024 -0.0022 -0.0004 3.9741 4.8746 13.6943 22.4795 37.4891 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.4103 19.9721 37.3349 44.9241 78.5238 89.6118 95.5258 99.1006 120.2799 135.8746 139.4492 155.3971 187.8236 189.6268 227.0997 244.6352 316.4957 334.2328 380.5360 433.8957 445.1155 448.6873 473.4440 520.4678 559.3110 590.4958 643.4440 650.7242 674.0719 696.9991 737.8099 799.9341 810.7375 853.6110 894.1345 933.3773 967.7274 980.3240 1018.1237 1030.6549 1035.3682 1057.1434 1082.8426 1097.5891 1112.8554 1124.8423 1140.0115 1194.7515 1216.4135 1234.4748 1256.9991 1270.6860 1276.7244 1285.7497 1293.2289 1320.9656 1332.6659 1353.2753 1375.7158 1384.4291 1390.5014 1444.1162 1448.3498 1452.6558 1456.1365 1467.6675 1473.5563 1476.5690 1482.9503 1487.6513 1496.6155 1531.2424 1554.4295 1613.3983 2860.5272 2889.0665 2957.1385 2970.2852 2973.6041 2993.3770 2996.2398 2998.5498 3010.1206 3030.3757 3040.9412 3070.5381 3073.9672 3082.1231 3082.2970 3133.0866 3422.5641 3533.8390 3690.4709 2.9972 3.7300 4.1497 2.3549 3.3414 2.1841 1.1618 3.4188 3.0014 1.9985 5.2324 3.1546 4.3715 4.5625 1.1378 3.9215 3.7871 3.4352 5.2276 4.2173 1.3181 2.9291 3.0860 1.5503 4.9039 2.2366 5.4379 3.3825 2.2163 2.0266 1.0728 1.1304 1.1455 3.9468 1.8444 1.1778 1.6191 1.8415 2.7454 2.3209 1.7238 3.4076 2.3176 2.0693 1.3675 1.9900 3.9708 1.5996 1.2657 1.3423 2.8157 1.3277 1.1580 1.0807 1.1306 3.5730 1.4093 1.5359 1.3212 1.3334 1.2982 1.1309 1.1486 1.0491 1.1391 1.0696 1.0646 1.0427 1.0769 1.0842 1.0869 4.2948 4.8773 1.4489 1.0709 1.0705 1.0635 1.0599 1.0367 1.0558 1.0366 1.0850 1.0985 1.0886 1.1017 1.1009 1.0993 1.0970 1.1085 1.1008 1.0740 1.0451 1.1038 0.0001 0.0009 0.0034 0.0028 0.0121 0.0103 0.0062 0.0198 0.0256 0.0217 0.0599 0.0449 0.0909 0.0967 0.0346 0.1383 0.2235 0.2261 0.4460 0.4678 0.1539 0.3474 0.4076 0.2474 0.9038 0.4595 1.3265 0.8439 0.5933 0.5801 0.3441 0.4262 0.4436 1.6944 0.8688 0.6046 0.8934 1.0427 1.6767 1.4526 1.0887 2.2437 1.6011 1.4687 0.9978 1.4835 3.0405 1.3453 1.1034 1.2052 2.6212 1.2631 1.1121 1.0526 1.1141 3.6734 1.4747 1.6572 1.4733 1.5057 1.4788 1.3896 1.4196 1.3043 1.4230 1.3575 1.3619 1.3394 1.3953 1.4137 1.4343 5.9331 6.9433 2.2221 5.1629 5.2646 5.4795 5.5095 5.4011 5.5736 5.4828 5.7479 5.8643 5.8900 6.0026 6.1153 6.1201 6.1399 6.2048 6.3665 7.4123 7.6893 8.8571 0.1314 1.3405 2.9159 0.4835 2.3376 0.8240 0.0920 1.0220 1.3654 4.3344 2.4589 4.7928 4.1566 3.4347 0.1066 8.9997 1.0623 0.6743 14.4722 0.3557 57.5776 11.2757 3.9490 131.0224 59.3085 10.1496 27.9046 67.0678 34.0273 56.2854 12.2202 2.5591 3.3911 50.2194 6.2199 3.7670 6.9366 51.1219 0.6674 5.7987 8.9224 1.1702 0.6443 12.0568 43.6481 4.1342 97.3568 3.6148 5.7387 9.2358 119.3606 16.2941 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