Gaussian 09 GINC-KIMIK2073 CBGUSER 000271114 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 372.2260999999998 0 1 AuxInfo=1/0/N:22,23,25,26,20,21,15,16,24,19,17,18,14,13,12,10,11,8,9,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(11,12)(16,17)(18,19)(20,21)(22,23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1/rA:34SO1O1O1O1O1O1O1O1NNNNC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s2s4;s3s5;s6s7;s8s9;s1;s1;s15;s10s14;s11s14;s12;s17s19;s18s19;s16;s16;s13;s22s24;s23s24;s15;s15;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11233.inp" -scrdir="/scratch/" chk=000271114.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271114 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R35 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 15 15 15 16 16 17 18 19 19 20 21 22 22 23 23 24 24 25 26 14 15 10 11 10 11 12 12 13 13 17 18 19 24 17 18 16 27 28 22 23 20 21 20 21 29 30 25 31 26 32 25 26 33 34 1.7663 1.8286 1.2128 1.2122 1.2137 1.2151 1.2145 1.2146 1.22 1.2202 1.4926 1.4914 1.4916 1.4803 1.3996 1.4002 1.4927 1.1116 1.1111 1.4063 1.4052 1.401 1.4009 1.4026 1.4026 1.1048 1.1047 1.3932 1.0959 1.3943 1.0919 1.404 1.4031 1.0963 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 2 2 4 3 3 5 6 6 7 8 8 9 1 1 17 1 1 1 16 16 27 15 15 22 10 10 14 11 11 14 12 12 20 17 17 19 18 18 19 16 16 25 16 16 26 13 13 25 22 22 24 23 23 24 1 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 4 17 17 5 18 18 7 19 19 9 24 24 17 18 18 16 27 28 27 28 28 22 23 23 14 20 20 14 21 21 20 21 21 19 29 29 19 30 30 25 31 31 26 32 32 25 26 26 24 33 33 24 34 34 103.4344 126.9365 116.6475 116.4043 126.8138 116.8465 116.3281 126.5987 116.7072 116.6935 124.8787 117.5851 117.5361 120.2094 120.1407 119.2292 103.348 109.7495 110.6898 113.4099 111.9076 107.7161 119.6848 120.1475 120.1677 119.6328 119.2956 121.0713 119.6343 119.3038 121.0618 119.1527 119.137 121.7103 118.4346 120.9715 120.5933 118.4306 121.0035 120.5654 120.1339 119.9467 119.9169 120.0802 120.2588 119.6605 119.384 119.3566 121.2594 119.1553 120.9896 119.8551 119.2016 120.9555 119.8429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 2 2 4 4 3 3 5 5 6 6 7 7 8 8 9 9 1 1 18 18 1 1 17 17 1 1 27 27 28 28 15 15 23 23 15 15 22 22 10 10 14 14 11 11 14 14 12 12 21 21 12 12 20 20 16 16 31 31 16 16 32 32 13 13 26 26 13 13 25 25 1 1 1 1 1 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 14 14 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 24 24 24 24 17 17 17 17 18 18 18 18 16 16 16 16 16 16 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 17 18 16 27 28 14 20 14 20 14 21 14 21 20 21 20 21 25 26 25 26 10 20 10 20 11 21 11 21 22 23 22 23 22 23 25 31 25 31 26 32 26 32 19 29 19 29 19 30 19 30 17 29 17 29 18 30 18 30 24 33 24 33 24 34 24 34 22 33 22 33 23 34 23 34 -94.4431 93.0568 -164.8937 73.8381 -44.9257 -149.2173 30.9847 31.9346 -147.8634 148.2567 -31.849 -32.895 146.9993 0.0833 -179.9143 179.8211 -0.1765 0.1549 -179.9327 -179.9002 0.0121 10.4898 -169.7158 -176.942 2.8523 -10.4101 169.6976 177.0166 -2.8758 80.4748 -99.5457 -160.7636 19.216 -38.6557 141.3238 179.5698 -1.0028 -0.4098 179.0177 -179.5214 0.7301 0.458 -179.2904 178.3022 -1.9618 -1.4928 178.2432 -178.3544 1.9064 1.5383 -178.2009 -179.8709 0.3921 0.1266 -179.6104 179.8481 -0.4115 -0.1494 179.591 0.0438 -179.9996 -179.3839 0.5727 -0.1391 179.9221 179.6109 -0.3279 -179.8107 0.2322 0.2786 -179.6785 179.8584 -0.2021 -0.2309 179.7086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 204 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= 15576 NPrTT= 81572 LenC2= 12131 LenP2D= 37816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.14D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00452 0.00480 0.00522 0.00630 0.00683 0.01539 0.01557 0.01593 0.01649 0.01670 0.01953 0.02026 0.02046 0.02057 0.02062 0.02066 0.02068 0.02082 0.02100 0.02103 0.02120 0.02127 0.02615 0.05305 0.06168 0.06820 0.08616 0.09068 0.09619 0.09992 0.11021 0.13648 0.15568 0.15952 0.15990 0.16000 0.16007 0.16022 0.16720 0.21691 0.22048 0.22193 0.22906 0.23273 0.23571 0.23935 0.24801 0.24893 0.24998 0.25000 0.25000 0.25000 0.25002 0.25012 0.25179 0.25304 0.25451 0.25757 0.27034 0.28148 0.30763 0.32331 0.32504 0.32818 0.33159 0.33231 0.33430 0.33673 0.34034 0.34099 0.34264 0.34407 0.34583 0.34892 0.39302 0.41227 0.41831 0.43401 0.44099 0.44823 0.44894 0.45268 0.45583 0.46278 0.48552 0.53411 0.59242 0.67807 0.95341 0.96058 0.97548 0.97853 0.98123 0.98282 0.99042 RFO step: Lambda=-6.98165305D-08. 1 2 3 0.00203971 0.00000198 0.00000000 0.00000123 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.46529 3.67905 2.43042 2.42921 2.42916 2.43146 2.43215 2.43228 2.43897 2.43942 2.82135 2.81901 2.81831 2.80934 2.68907 2.69167 2.84167 2.07578 2.07672 2.68761 2.68373 2.65722 2.65743 2.65429 2.65424 2.06652 2.06661 2.65856 2.06985 2.66131 2.07026 2.66967 2.66689 2.06550 2.06533 1.75830 2.18712 2.04219 2.05323 2.18617 2.04555 2.05102 2.18544 2.04875 2.04900 2.16745 2.05792 2.05782 2.13037 2.13109 2.01082 1.88566 1.83787 1.82717 1.98441 1.96257 1.95315 2.09920 2.09957 2.08441 2.11425 2.01390 2.15502 2.11408 2.01506 2.15405 2.07710 2.07716 2.12889 2.05833 2.11766 2.10718 2.05860 2.11748 2.10709 2.10455 2.08432 2.09431 2.10713 2.08682 2.08923 2.07547 2.07436 2.13336 2.06961 2.12840 2.08518 2.06727 2.12970 2.08622 -1.66341 1.64391 -2.87332 1.28360 -0.77832 -2.40392 0.74446 0.77421 -2.36060 2.40723 -0.73458 -0.76479 2.37658 0.00502 3.13879 -3.13717 -0.00340 0.00036 -3.14063 -3.14153 0.00067 0.19786 -2.95108 -3.09881 0.03544 -0.19090 2.95093 3.10585 -0.03551 1.43832 -1.70010 -2.81170 0.33307 -0.56935 2.57542 3.13422 -0.01091 -0.01052 3.12754 -3.13458 0.00416 0.01016 -3.13429 3.10854 -0.03873 -0.02609 3.10982 -3.11512 0.03333 0.02625 -3.10849 -3.13493 0.01230 0.01473 -3.12122 3.13484 -0.01357 -0.01482 3.11996 0.00467 -3.13698 -3.13336 0.00817 -0.00396 3.13675 3.14049 -0.00199 -3.13929 0.00236 0.00168 -3.13986 3.13893 -0.00180 -0.00204 3.14042 0.00002 -0.00005 0.00003 0.00006 0.00002 0.00000 0.00003 0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00005 -0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00022 -0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00006 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00012 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00007 -0.00003 -0.00002 -0.00014 -0.00011 0.00008 0.00006 0.00009 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00008 -0.00018 -0.00036 -0.00036 -0.00035 0.00009 0.00019 0.00007 0.00016 0.00001 -0.00007 -0.00001 -0.00008 0.00004 0.00006 -0.00007 -0.00005 0.00003 0.00004 0.00000 0.00002 -0.00016 -0.00027 0.00008 -0.00002 0.00018 0.00027 -0.00006 0.00003 0.00076 0.00079 0.00063 0.00065 0.00087 0.00090 0.00003 0.00001 0.00000 -0.00002 -0.00005 -0.00005 -0.00002 -0.00002 -0.00010 -0.00008 0.00000 0.00002 0.00007 0.00005 -0.00001 -0.00003 0.00004 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00012 -0.00022 0.00001 0.00004 0.00004 0.00003 0.00002 0.00001 0.00002 0.00001 0.00011 0.00014 -0.00004 0.00004 -0.00004 -0.00001 0.00004 -0.00001 0.00000 -0.00006 0.00001 0.00003 0.00007 -0.00003 -0.00003 0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00001 -0.00001 0.00013 0.00003 -0.00006 0.00002 -0.00001 -0.00010 0.00011 0.00016 -0.00008 -0.00007 0.00003 -0.00001 -0.00002 -0.00009 0.00005 0.00003 -0.00005 0.00000 0.00015 -0.00001 -0.00006 -0.00001 -0.00009 0.00005 0.00004 0.00005 -0.00009 0.00004 0.00024 -0.00019 -0.00005 -0.00005 -0.00005 0.00010 -0.00009 -0.00005 0.00014 -0.00003 -0.00007 0.00010 0.00001 -0.00003 0.00002 -0.00003 -0.00003 0.00005 -0.00005 -0.00004 0.00009 -0.00007 0.00005 0.00002 -0.00004 0.00006 -0.00002 -0.00032 -0.00023 -0.00015 -0.00011 -0.00017 -0.00134 -0.00149 -0.00106 -0.00121 0.00114 0.00127 0.00127 0.00140 -0.00020 -0.00019 0.00006 0.00006 0.00007 0.00008 0.00013 0.00014 0.00028 0.00044 0.00020 0.00036 -0.00027 -0.00041 -0.00018 -0.00032 0.00235 0.00244 0.00231 0.00240 0.00223 0.00233 0.00003 0.00003 -0.00006 -0.00006 -0.00006 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0.00010 -0.00008 0.00005 0.00003 -0.00005 0.00006 -0.00001 -0.00024 -0.00041 -0.00051 -0.00047 -0.00052 -0.00125 -0.00130 -0.00099 -0.00105 0.00115 0.00120 0.00126 0.00131 -0.00016 -0.00013 -0.00002 0.00001 0.00010 0.00012 0.00013 0.00015 0.00011 0.00017 0.00029 0.00034 -0.00008 -0.00014 -0.00024 -0.00030 0.00311 0.00323 0.00294 0.00306 0.00310 0.00322 0.00006 0.00004 -0.00005 -0.00008 -0.00011 -0.00019 0.00001 -0.00008 -0.00008 -0.00013 -0.00014 -0.00019 -0.00001 0.00003 0.00005 0.00009 -0.00011 -0.00006 -0.00014 -0.00009 0.00015 0.00011 0.00018 0.00014 0.00006 0.00005 0.00008 0.00008 0.00003 -0.00001 0.00012 0.00007 0.00000 0.00001 -0.00002 -0.00001 -0.00005 -0.00001 -0.00003 0.00001 3.46535 3.67905 2.43040 2.42923 2.42920 2.43150 2.43216 2.43229 2.43898 2.43942 2.82147 2.81915 2.81828 2.80940 2.68904 2.69167 2.84164 2.07577 2.07671 2.68754 2.68375 2.65724 2.65750 2.65427 2.65422 2.06653 2.06661 2.65860 2.06985 2.66130 2.07026 2.66961 2.66690 2.06549 2.06532 1.75830 2.18715 2.04213 2.05325 2.18616 2.04545 2.05113 2.18555 2.04869 2.04894 2.16748 2.05791 2.05780 2.13026 2.13122 2.01083 1.88559 1.83773 1.82722 1.98447 1.96257 1.95323 2.09911 2.09962 2.08445 2.11428 2.01381 2.15508 2.11431 2.01486 2.15401 2.07704 2.07712 2.12900 2.05823 2.11764 2.10730 2.05857 2.11742 2.10718 2.10456 2.08428 2.09433 2.10711 2.08678 2.08929 2.07542 2.07431 2.13346 2.06952 2.12845 2.08521 2.06723 2.12976 2.08620 -1.66365 1.64350 -2.87383 1.28312 -0.77884 -2.40516 0.74316 0.77322 -2.36165 2.40838 -0.73338 -0.76353 2.37789 0.00486 3.13866 -3.13718 -0.00339 0.00046 -3.14051 -3.14140 0.00082 0.19797 -2.95091 -3.09853 0.03578 -0.19098 2.95079 3.10561 -0.03580 1.44144 -1.69686 -2.80876 0.33613 -0.56624 2.57864 3.13429 -0.01087 -0.01057 3.12746 -3.13469 0.00397 0.01017 -3.13436 3.10846 -0.03886 -0.02623 3.10964 -3.11512 0.03337 0.02630 -3.10840 -3.13504 0.01224 0.01459 -3.12131 3.13499 -0.01346 -0.01464 3.12009 0.00473 -3.13692 -3.13328 0.00825 -0.00392 3.13674 3.14061 -0.00192 -3.13929 0.00237 0.00166 -3.13987 3.13888 -0.00181 -0.00207 3.14043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000014 0.008765 0.002040 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.757853e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 15 15 15 16 16 17 18 19 19 20 21 22 22 23 23 24 24 25 26 14 15 10 11 10 11 12 12 13 13 17 18 19 24 17 18 16 27 28 22 23 20 21 20 21 29 30 25 31 26 32 25 26 33 34 1.8338 1.9469 1.2861 1.2855 1.2855 1.2867 1.287 1.2871 1.2906 1.2909 1.493 1.4918 1.4914 1.4866 1.423 1.4244 1.5037 1.0985 1.099 1.4222 1.4202 1.4061 1.4063 1.4046 1.4046 1.0936 1.0936 1.4068 1.0953 1.4083 1.0955 1.4127 1.4113 1.093 1.0929 -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 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 14 2 2 4 3 3 5 6 6 7 8 8 9 1 1 17 1 1 1 16 16 27 15 15 22 10 10 14 11 11 14 12 12 20 17 17 19 18 18 19 16 16 25 16 16 26 13 13 25 22 22 24 23 23 24 1 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 4 17 17 5 18 18 7 19 19 9 24 24 17 18 18 16 27 28 27 28 28 22 23 23 14 20 20 14 21 21 20 21 21 19 29 29 19 30 30 25 31 31 26 32 32 25 26 26 24 33 33 24 34 34 100.7429 125.3128 117.0089 117.6412 125.2581 117.2014 117.5149 125.2162 117.3848 117.399 124.1858 117.91 117.9042 122.0611 122.1026 115.2118 108.0404 105.3019 104.6893 113.6981 112.447 111.9073 120.2755 120.2966 119.4277 121.1378 115.3877 123.4733 121.1278 115.4545 123.4177 119.009 119.0127 121.9767 117.9338 121.333 120.7324 117.9492 121.3224 120.7272 120.5817 119.4226 119.9953 120.7299 119.5658 119.7041 118.9159 118.8518 122.2323 118.5797 121.9482 119.4721 118.4459 122.0227 119.5313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 14 14 14 2 2 4 4 3 3 5 5 6 6 7 7 8 8 9 9 1 1 18 18 1 1 17 17 1 1 27 27 28 28 15 15 23 23 15 15 22 22 10 10 14 14 11 11 14 14 12 12 21 21 12 12 20 20 16 16 31 31 16 16 32 32 13 13 26 26 13 13 25 1 1 1 1 1 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 14 14 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 24 24 24 24 17 17 17 17 18 18 18 18 16 16 16 16 16 16 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 17 18 16 27 28 14 20 14 20 14 21 14 21 20 21 20 21 25 26 25 26 10 20 10 20 11 21 11 21 22 23 22 23 22 23 25 31 25 31 26 32 26 32 19 29 19 29 19 30 19 30 17 29 17 29 18 30 18 30 24 33 24 33 24 34 24 34 22 33 22 33 23 34 23 -95.3062 94.1893 -164.629 73.5446 -44.5945 -137.7342 42.6544 44.359 -135.2524 137.9244 -42.0883 -43.8193 136.168 0.2877 179.8394 -179.7464 -0.1947 0.0205 -179.9449 -179.9964 0.0382 11.3367 -169.0842 -177.5488 2.0303 -10.9377 169.076 177.9518 -2.0344 82.4098 -97.4084 -161.0984 19.0834 -32.6212 147.5606 179.5776 -0.6249 -0.6026 179.1948 -179.5982 0.2384 0.5821 -179.5813 178.1063 -2.219 -1.495 178.1797 -178.4832 1.9099 1.5038 -178.1031 -179.6183 0.7049 0.8438 -178.8329 179.6132 -0.7774 -0.849 178.7604 0.2677 -179.7354 -179.5286 0.4683 -0.2268 179.7224 179.9369 -0.114 -179.8679 0.1351 0.0963 -179.9007 179.8473 -0.1031 -0.1169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 372.2260999999998 AuxInfo=1/0/N:22,23,25,26,20,21,15,16,24,19,17,18,14,13,12,10,11,8,9,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(11,12)(16,17)(18,19)(20,21)(22,23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1/rA:34SO1O1O1O1O1O1O1O1NNNNC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s2s4;s3s5;s6s7;s8s9;s1;s1;s15;s10s14;s11s14;s12;s17s19;s18s19;s16;s16;s13;s22s24;s23s24;s15;s15;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.118493 0.000000 4.109427 6.898425 0.000000 2.730355 2.170917 6.248443 0.000000 2.737583 6.254368 2.170527 4.982100 0.000000 6.670334 4.964509 6.300497 6.129245 6.951015 0.000000 6.669852 6.294659 4.973233 6.954750 6.123303 2.170042 0.000000 7.019703 10.673774 8.754417 8.777038 7.096232 13.560364 13.122444 0.000000 7.110625 10.176502 9.742246 8.272028 7.901886 13.720362 13.622554 2.163287 0.000000 3.045860 1.212798 5.994822 1.213656 5.137137 5.069522 6.045260 9.669357 9.288871 0.000000 3.044157 5.996716 1.212243 5.134314 1.215074 6.044251 5.068120 8.161789 8.953121 4.998121 0.000000 6.036017 5.149644 5.156481 5.967834 5.963415 1.214492 1.214570 12.765482 13.083960 4.992974 4.991863 0.000000 6.437014 9.842097 8.713405 7.917714 6.913768 13.042973 12.789557 1.219954 1.220242 8.875949 7.983541 12.330184 0.000000 1.766339 3.516466 3.514219 2.799784 2.802585 4.949322 4.949163 8.631297 8.816594 2.500458 2.500048 4.283120 8.105905 0.000000 1.828579 4.920259 4.886179 2.947307 2.911048 7.480572 7.473507 6.412097 6.412961 3.734595 3.704948 6.863267 5.756130 2.822139 0.000000 2.613831 6.051678 5.569327 4.035985 3.510530 8.897783 8.798739 4.948266 4.947096 4.934610 4.509831 8.242171 4.263480 4.068613 1.492689 0.000000 2.750733 2.307023 4.688202 2.304740 4.164833 4.123381 4.716032 9.721697 9.672038 1.492563 3.780650 3.774072 9.082899 1.399578 3.652766 4.987990 0.000000 2.750340 4.689609 2.308007 4.164128 2.303966 4.716027 4.122778 9.028929 9.517794 3.781803 1.491438 3.773859 8.673440 1.400225 3.638128 4.789710 2.415229 0.000000 4.546797 4.175507 4.180364 4.665499 4.662365 2.308266 2.308161 11.312820 11.596052 3.776333 3.775274 1.491577 10.853339 2.791584 5.411551 6.771642 2.408624 2.408528 0.000000 4.055017 2.794002 4.973282 3.508612 4.949476 2.724276 3.568922 11.024318 11.051627 2.497386 4.298267 2.496079 10.430166 2.438356 4.915656 6.301818 1.401000 2.807109 1.402612 0.000000 4.054707 4.971582 2.800140 4.951020 3.505259 3.568830 2.723715 10.409523 10.914929 4.299481 2.496466 2.495877 10.070398 2.438761 4.904763 6.143871 2.807221 1.400949 1.402610 2.450056 0.000000 3.279895 7.163668 5.202351 5.266471 3.212867 9.519159 9.110429 4.129497 4.724055 6.026724 4.336796 8.722081 3.764725 4.666212 2.507016 1.406346 5.818376 5.038907 7.278911 7.048757 6.410984 0.000000 3.496667 6.298305 6.904448 4.249409 4.893935 9.775786 9.904541 4.725166 4.128856 5.312383 5.838313 9.240189 3.765291 5.043759 2.511922 1.405240 5.726688 5.968962 7.766681 7.098827 7.298531 2.436960 0.000000 5.028943 8.474485 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4.984107 2.404269 0.000000 4.670897 4.192324 4.191901 4.683316 4.687277 2.376230 2.376466 11.631275 11.903547 3.744046 3.743768 1.491384 11.118466 2.849662 5.532716 6.947122 2.408431 2.408699 0.000000 4.175144 2.822712 4.994846 3.494774 5.043963 2.765859 3.642314 11.344881 11.354053 2.450804 4.297773 2.495761 10.694019 2.491863 5.039589 6.480756 1.406142 2.808010 1.404591 0.000000 4.176303 4.994953 2.822659 5.043203 3.499157 3.642138 2.766236 10.736358 11.238670 4.298467 2.450740 2.495785 10.348397 2.492523 5.031650 6.328796 2.807638 1.406254 1.404564 2.456665 0.000000 3.508270 7.466820 5.604296 5.642755 3.575502 9.787176 9.366880 4.181602 4.805301 6.308277 4.680130 8.937064 3.781607 4.869742 2.537795 1.422220 6.040596 5.292171 7.504204 7.272454 6.650012 0.000000 3.672286 6.605508 7.216190 4.596368 5.249640 9.992942 10.131568 4.803500 4.180903 5.588466 6.116346 9.414145 3.780268 5.203636 2.536302 1.420171 5.924342 6.165894 7.950835 7.288407 7.490379 2.454455 0.000000 5.254409 8.816025 7.905580 6.915464 5.982879 11.875521 11.661570 2.381619 2.381746 7.786747 7.030582 11.129028 1.486639 6.888224 4.310038 2.806301 7.886358 7.541986 9.661256 9.225985 8.926989 2.424166 2.422472 0.000000 4.720117 8.645174 6.736322 6.805827 4.829160 11.177320 10.734194 2.775522 3.653259 7.537217 5.935489 10.323547 2.497380 6.214466 3.832296 2.457206 7.371563 6.641650 8.886160 8.635964 8.008090 1.406848 2.835890 1.412728 0.000000 4.845891 7.909089 8.137407 5.962197 6.182513 11.360869 11.413978 3.651156 2.773401 6.943104 7.132450 10.743825 2.495304 6.483055 3.833461 2.458498 7.277609 7.363447 9.270801 8.651173 8.725142 2.838743 1.408305 1.411259 2.472685 0.000000 2.475004 4.605559 5.917779 2.439018 4.080094 7.466109 7.765903 7.160807 6.850830 3.399878 4.657812 6.966249 6.317158 3.152141 1.098455 2.189892 3.602494 4.215278 5.567895 4.853397 5.333924 3.456222 2.696043 4.855778 4.630578 4.092533 0.000000 2.466384 5.600613 4.560314 3.780709 2.458864 7.333084 7.090843 6.846166 7.125586 4.325794 3.309518 6.560895 6.296831 2.870469 1.098951 2.175068 3.853513 3.340783 5.178515 4.929270 4.530869 2.722201 3.406754 4.836318 4.100538 4.589055 1.820738 0.000000 5.032023 2.583835 6.059056 3.746996 6.118713 2.441560 3.986801 12.208330 12.071732 2.647955 5.391044 2.711292 11.489328 3.480437 5.839311 7.281486 2.184567 3.901513 2.176837 1.093555 3.445533 8.179910 7.959404 10.023352 9.528132 9.339760 5.491000 5.809333 0.000000 5.033727 6.059238 2.583141 6.117885 3.754460 3.986685 2.441882 11.192837 11.879435 5.391779 2.648538 2.711277 10.915360 3.481331 5.827574 7.041410 3.901176 2.184595 2.176795 3.445535 1.093601 7.182353 8.284752 9.532656 8.503188 9.460966 6.230236 5.204521 4.345643 0.000000 3.494177 7.565825 4.711962 5.880785 2.688859 9.329613 8.686534 4.845272 5.778845 6.379318 3.867387 8.382896 4.666845 4.564736 2.740202 2.180127 5.855783 4.700038 7.001707 6.968018 6.007330 1.095319 3.444625 3.422103 2.172482 3.933998 3.785810 2.531478 7.948697 6.413740 0.000000 3.787018 5.987145 7.672316 3.955870 5.781939 9.712648 10.096810 5.775307 4.841121 5.058283 6.516881 9.266016 4.663172 5.181467 2.741200 2.180016 5.646815 6.314879 7.830727 7.002379 7.563029 3.446165 1.095537 3.418922 3.931407 2.170842 2.462874 3.722139 7.546671 8.449997 4.347522 0.000000 5.494256 9.557363 6.895673 7.781885 5.130510 11.813478 11.183769 2.428721 3.973474 8.442031 6.252243 10.882896 2.692131 6.907346 4.726635 3.459481 8.150369 7.154025 9.480190 9.360534 8.487631 2.191179 3.928477 2.170231 1.093015 3.451050 5.600998 4.832515 10.302762 8.865232 2.532902 5.024009 0.000000 5.682121 8.364552 9.168689 6.454594 7.241051 12.115235 12.306033 3.971535 2.426405 7.494737 8.154422 11.572783 2.690350 7.326276 4.727303 3.460414 7.999863 8.299567 10.104065 9.383925 9.646287 3.931251 2.193197 2.169476 3.451626 1.092924 4.809710 5.548228 9.994612 10.427346 5.026543 2.530820 4.334217 0.000000 0.4372897 0.0773651 0.0673813 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= 261 261 261 261 261 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 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= 15576 NPrTT= 81572 LenC2= 11926 LenP2D= 37024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.85D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 261 261 261 261 261 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1716.13522622881 -1716.23462971461 -0.099403485801 -1706.70094497121 9.533684743401 -1715.08468310573 -8.383738134522 -1705.42538630028 9.659296805452 -1716.82707715251 -11.401690852230 -1714.86395236420 1.963124788314 -1716.81425875066 -1.950306386458 -1716.85464782848 -0.040389077829 -1716.92376027184 -0.069112443357 -1716.97020195413 -0.046441682289 -1716.97372044792 -0.003518493794 -1716.97512508599 -0.001404638065 -1716.97531606362 -0.000190977628 -1716.97532480912 -0.000008745499 -1716.97542239837 -0.000097589256 -1716.97542280078 -0.000000402406 -1716.97540784547 0.000014955305 -1716.97542779240 -0.000019946923 -1716.97542855844 -0.000000766047 -1716.97542856604 -0.000000007592 -1716.97542856786 -0.000000001819 -1716.97542856798 -0.000000000126 -1716.97542856800 -0.000000000024 -1716.97542856795 0.000000000056 -1716.97542857 25 1.712895027962e+03 -8.854722312433e+03 3.013890584465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 263994 IEndB= 263994 NGot= 402653184 MDV= 402486771 LenX= 402486771 LenY= 402405674 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.58168606e+00 2.43128803e-01 9.27813612e-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 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.018720184 0.003263170 -0.035528466 0.057781937 0.075064362 -0.041523841 0.038514161 -0.084916526 -0.044784099 -0.085617419 0.017027861 0.041711830 -0.085062990 0.001854365 0.042116995 0.054851727 0.083084501 0.004938115 0.034440979 -0.093494454 0.003054603 -0.026852938 -0.091392208 -0.014906610 -0.055310075 0.078771084 -0.004188198 0.034580800 -0.068597302 0.003442038 0.049423739 0.058818838 0.005324370 -0.073734544 0.008558290 -0.006359913 0.066722201 0.010517686 0.015604071 -0.002801853 0.001411108 0.003799334 -0.001775204 0.005413315 0.031116599 -0.000782452 0.001897039 0.010586754 0.014872701 -0.009914615 0.000675197 0.016007740 0.005540657 0.001141850 -0.015080880 0.001721763 -0.001127385 0.007914348 0.013694530 0.001059489 0.004720092 -0.015011832 0.000728866 0.005008624 -0.008526059 -0.000089321 0.002683697 0.005102972 0.000643959 0.010365604 0.001989477 0.002289037 -0.009031558 -0.011791840 -0.003169043 -0.013726273 0.008746328 -0.002559486 -0.002377541 -0.004600190 -0.006601147 -0.001161146 0.002071499 -0.008083319 -0.003671415 -0.005494557 -0.000359514 -0.002326737 0.006100949 -0.000205166 -0.000910696 0.001611857 0.000308118 0.001582852 0.001559896 0.000814473 -0.000570007 0.002221292 0.000263774 0.000042706 -0.002303257 -0.000133961 0.093494454 0.032164268 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1717.04268291047 -1717.04274734844 -0.000064437974 -1717.04274343309 0.000003915347 -1717.04274784874 -0.000004415643 -1717.04274789019 -0.000000041457 -1717.04274793995 -0.000000049756 -1717.04274795786 -0.000000017911 -1717.04274795845 -0.000000000593 -1717.04274795843 0.000000000023 -1717.04274795848 -0.000000000048 -1717.04274795846 0.000000000015 -1717.04274796 11 1.710477666656e+03 -8.712791133047e+03 2.944602745762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 263994 IEndB= 263994 NGot= 402653184 MDV= 402486771 LenX= 402486771 LenY= 402405674 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.20764 1.17439 0.81384 0.76532 0.39081 0.92453 0.80407 0.83911 -0.36415 -0.09624 0.18776 1.17439 0.81385 0.76481 0.39497 0.89589 0.83236 0.83977 -0.30549 -0.15940 0.19396 1.17438 0.81394 0.76858 0.37484 0.78734 0.95395 0.83661 -0.07541 -0.31514 0.21612 1.17436 0.81392 0.75814 0.60522 0.92300 0.96251 0.73494 0.17975 0.17158 0.18413 1.17436 0.81393 0.75800 0.60529 0.90711 0.97870 0.73485 0.18464 0.16936 0.18397 1.17440 0.81401 0.75404 0.57529 0.92576 0.93290 0.75000 0.07291 0.10755 0.22204 1.17440 0.81403 0.75345 0.57015 0.91255 0.94042 0.75598 0.05443 0.15843 0.23312 1.17442 0.81399 0.77021 0.36956 0.77641 0.95565 0.83449 -0.06768 -0.21908 0.21482 1.17439 0.81403 0.75629 0.56063 0.91920 0.95082 0.74363 0.08039 0.13532 0.21063 1.17439 0.81404 0.75624 0.56112 0.93833 0.93201 0.74330 0.11931 0.10011 0.20755 0.50736 0.17338 0.50604 0.18596 0.49578 0.16930 0.49576 0.16944 0.51111 0.21245 0.51281 0.23062 0.50570 0.20401 0.50584 0.20358 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 O O O O O N N N N C C C C C C C C C C C C C H H H H H H H H 0.301059 -0.156454 -0.154300 -0.162966 -0.168843 -0.172237 -0.172434 -0.201744 -0.202898 0.007398 0.008115 0.023586 0.028223 -0.610092 -0.825817 0.496407 0.560558 0.554898 0.464794 -0.507560 -0.510207 -0.328897 -0.366958 0.377208 -0.345326 -0.346381 0.319266 0.308005 0.334920 0.334797 0.276440 0.256564 0.290292 0.290585 0.00000 1.31412413e+00 2.71801156e-01 8.26584710e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3402 0.6908 2.1010 4.0060 -222.5110 -170.0176 -154.2685 -6.0294 -4.4985 -0.1264 -40.2453 12.2481 27.9972 -6.0294 -4.4985 -0.1264 239.3516 -6.3733 11.2397 -34.4850 53.7623 18.8465 4.8456 1.4419 26.1375 3.7979 -20984.3554 -2789.6594 -370.4660 -333.2846 -437.9433 -228.5145 -35.0791 -0.8232 -33.2725 -3099.4137 -2555.8632 -502.4574 -4.1642 27.9824 -49.4236 0 -1717.042748 4.526E-9 2.269E-5 -29.9214198,9.1061979,20.8152219,-4.4826788,-3.3445334,-0.0939868 C01 [X(C13H8N4O8S1)] 1.3141241 0.2718012 0.8265847 @ -0.000044726 0.000026867 0.000038839 0.000034896 0.000011164 -0.000010681 0.000028348 -0.000038887 -0.000031225 -0.000017308 -0.000004647 0.000012966 -0.000008651 -0.000007725 -0.000003891 -0.000006150 0.000035101 -0.000013689 -0.000014579 -0.000033030 -0.000013686 -0.000005939 -0.000023787 0.000002642 -0.000009268 0.000021415 0.000002695 -0.000017526 -0.000033577 -0.000014756 -0.000010419 0.000033801 0.000055904 -0.000028474 -0.000002842 0.000017288 0.000033974 0.000009667 0.000005953 0.000090077 -0.000000815 0.000003157 0.000052143 -0.000002180 -0.000058183 -0.000025387 -0.000007490 0.000000618 -0.000044513 0.000012345 0.000008214 -0.000074045 0.000001702 -0.000009511 0.000017618 -0.000007268 -0.000005219 0.000038351 -0.000007841 -0.000004754 0.000048932 0.000003111 -0.000005180 0.000013177 0.000015534 0.000018780 -0.000003817 0.000010324 -0.000021307 -0.000018972 -0.000009150 -0.000000591 -0.000008189 -0.000013243 -0.000000271 0.000008131 0.000018511 0.000004588 -0.000004993 -0.000009533 0.000014739 -0.000005766 -0.000001477 0.000003837 -0.000005640 0.000008998 -0.000005258 -0.000008973 -0.000009154 0.000000299 0.000001579 0.000003236 0.000002027 0.000003950 -0.000000499 0.000002404 -0.000004155 0.000003516 0.000003833 -0.000003687 -0.000002147 -0.000000581 372.2260999999998 AuxInfo=1/0/N:22,23,25,26,20,21,15,16,24,19,17,18,14,13,12,10,11,8,9,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(11,12)(16,17)(18,19)(20,21)(22,23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1/rA:34SO1O1O1O1O1O1O1O1NNNNC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s2s4;s3s5;s6s7;s8s9;s1;s1;s15;s10s14;s11s14;s12;s17s19;s18s19;s16;s16;s13;s22s24;s23s24;s15;s15;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000271114 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H8N4O8S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.2260999999998 0 1 AuxInfo=1/0/N:22,23,25,26,20,21,15,16,24,19,17,18,14,13,12,10,11,8,9,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(11,12)(16,17)(18,19)(20,21)(22,23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1/rA:34SO1O1O1O1O1O1O1O1NNNNC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s2s4;s3s5;s6s7;s8s9;s1;s1;s15;s10s14;s11s14;s12;s17s19;s18s19;s16;s16;s13;s22s24;s23s24;s15;s15;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19745.inp" -scrdir="/scratch/" chk=000271114-Freq.chk nprocshared=4 mem=3GB #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 000271114 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000091 0.000031 0.027781 0.008685 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.397745e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2340.6679910949 284 668 284 97 97 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 0 372.2260999999998 AuxInfo=1/0/N:22,23,25,26,20,21,15,16,24,19,17,18,14,13,12,10,11,8,9,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(11,12)(16,17)(18,19)(20,21)(22,23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1/rA:34SO1O1O1O1O1O1O1O1NNNNC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s2s4;s3s5;s6s7;s8s9;s1;s1;s15;s10s14;s11s14;s12;s17s19;s18s19;s16;s16;s13;s22s24;s23s24;s15;s15;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.225969 0.000000 4.230647 6.912406 0.000000 3.067844 2.284251 6.514299 0.000000 3.055293 6.506339 2.284200 5.376844 0.000000 6.847094 4.975162 6.367130 6.082517 7.027009 0.000000 6.848014 6.367997 4.974173 7.021660 6.091620 2.285535 0.000000 7.303718 11.089416 9.231532 9.258195 7.490450 13.925811 13.470044 0.000000 7.378042 10.568837 10.218747 8.703661 8.357003 14.060596 13.974648 2.281319 0.000000 3.192594 1.286123 6.062210 1.285456 5.377025 5.032903 6.077436 10.065492 9.661729 0.000000 3.193390 6.059459 1.285485 5.382396 1.286672 6.077136 5.033740 8.576706 9.379165 5.074998 0.000000 6.159989 5.152576 5.151713 5.941642 5.948099 1.287038 1.287109 13.075774 13.382962 4.944780 4.944863 0.000000 6.668749 10.201346 9.146444 8.330753 7.300410 13.347657 13.092313 1.290647 1.290885 9.214352 8.359771 12.586739 0.000000 1.833753 3.574134 3.576519 2.962876 2.957623 5.063499 5.064125 8.916762 9.090115 2.539909 2.539885 4.341034 8.338501 0.000000 1.946867 5.141744 5.122948 3.206867 3.173647 7.644400 7.640246 6.501776 6.501474 3.914771 3.895705 6.977732 5.796659 2.912712 0.000000 2.804430 6.331817 5.886630 4.376773 3.849602 9.111427 9.012161 5.028176 5.028123 5.186594 4.784658 8.407102 4.292932 4.224271 1.503746 0.000000 2.856196 2.372165 4.716875 2.379534 4.309293 4.170820 4.784634 10.040936 9.976046 1.492996 3.797831 3.774901 9.347410 1.422998 3.775444 5.171742 0.000000 2.857911 4.716758 2.372970 4.312883 2.377880 4.784665 4.171323 9.363142 9.847259 3.799230 1.491758 3.775143 8.958512 1.424371 3.765036 4.984107 2.404269 0.000000 4.670898 4.192324 4.191901 4.683316 4.687277 2.376229 2.376465 11.631275 11.903548 3.744046 3.743769 1.491384 11.118466 2.849663 5.532716 6.947122 2.408432 2.408699 0.000000 4.175144 2.822712 4.994846 3.494774 5.043964 2.765859 3.642315 11.344881 11.354054 2.450804 4.297774 2.495761 10.694019 2.491863 5.039589 6.480756 1.406142 2.808011 1.404592 0.000000 4.176303 4.994953 2.822659 5.043204 3.499157 3.642138 2.766236 10.736358 11.238670 4.298466 2.450740 2.495785 10.348397 2.492523 5.031649 6.328796 2.807638 1.406254 1.404564 2.456666 0.000000 3.508270 7.466820 5.604296 5.642755 3.575502 9.787175 9.366880 4.181602 4.805301 6.308277 4.680130 8.937065 3.781607 4.869742 2.537795 1.422220 6.040596 5.292171 7.504204 7.272454 6.650012 0.000000 3.672286 6.605508 7.216190 4.596368 5.249639 9.992942 10.131568 4.803500 4.180903 5.588465 6.116345 9.414145 3.780268 5.203636 2.536302 1.420171 5.924342 6.165893 7.950835 7.288407 7.490378 2.454454 0.000000 5.254409 8.816025 7.905581 6.915464 5.982879 11.875521 11.661570 2.381619 2.381746 7.786747 7.030582 11.129029 1.486638 6.888224 4.310038 2.806302 7.886359 7.541986 9.661256 9.225985 8.926989 2.424166 2.422472 0.000000 4.720118 8.645174 6.736322 6.805828 4.829160 11.177320 10.734194 2.775521 3.653258 7.537218 5.935489 10.323548 2.497379 6.214466 3.832297 2.457206 7.371563 6.641650 8.886160 8.635964 8.008091 1.406848 2.835890 1.412728 0.000000 4.845891 7.909088 8.137407 5.962197 6.182513 11.360869 11.413978 3.651156 2.773402 6.943103 7.132449 10.743825 2.495304 6.483055 3.833461 2.458498 7.277609 7.363447 9.270801 8.651172 8.725141 2.838742 1.408305 1.411260 2.472685 0.000000 2.475004 4.605558 5.917779 2.439018 4.080094 7.466109 7.765903 7.160807 6.850829 3.399878 4.657812 6.966249 6.317157 3.152142 1.098455 2.189892 3.602494 4.215279 5.567896 4.853398 5.333925 3.456222 2.696042 4.855778 4.630578 4.092532 0.000000 2.466384 5.600612 4.560314 3.780709 2.458864 7.333084 7.090843 6.846165 7.125586 4.325794 3.309518 6.560895 6.296831 2.870469 1.098951 2.175068 3.853513 3.340783 5.178515 4.929270 4.530869 2.722201 3.406753 4.836318 4.100539 4.589055 1.820738 0.000000 5.032023 2.583835 6.059056 3.746996 6.118714 2.441560 3.986802 12.208330 12.071732 2.647955 5.391045 2.711293 11.489328 3.480438 5.839311 7.281486 2.184568 3.901513 2.176837 1.093555 3.445533 8.179911 7.959404 10.023353 9.528133 9.339759 5.491001 5.809333 0.000000 5.033728 6.059238 2.583141 6.117886 3.754461 3.986685 2.441881 11.192837 11.879435 5.391779 2.648538 2.711278 10.915360 3.481331 5.827574 7.041410 3.901177 2.184596 2.176796 3.445536 1.093601 7.182353 8.284753 9.532657 8.503189 9.460966 6.230237 5.204522 4.345644 0.000000 3.494177 7.565825 4.711962 5.880785 2.688859 9.329613 8.686533 4.845271 5.778845 6.379318 3.867387 8.382897 4.666845 4.564735 2.740202 2.180126 5.855783 4.700038 7.001708 6.968018 6.007330 1.095319 3.444624 3.422103 2.172482 3.933998 3.785810 2.531478 7.948697 6.413740 0.000000 3.787017 5.987145 7.672316 3.955869 5.781939 9.712647 10.096809 5.775308 4.841122 5.058282 6.516881 9.266016 4.663172 5.181467 2.741200 2.180017 5.646815 6.314879 7.830727 7.002379 7.563029 3.446165 1.095538 3.418923 3.931408 2.170842 2.462874 3.722139 7.546671 8.449998 4.347522 0.000000 5.494257 9.557363 6.895673 7.781884 5.130509 11.813477 11.183769 2.428721 3.973474 8.442031 6.252242 10.882896 2.692130 6.907346 4.726634 3.459481 8.150369 7.154025 9.480190 9.360534 8.487631 2.191178 3.928476 2.170231 1.093014 3.451050 5.600997 4.832515 10.302762 8.865232 2.532902 5.024009 0.000000 5.682121 8.364551 9.168689 6.454593 7.241050 12.115234 12.306032 3.971535 2.426405 7.494736 8.154421 11.572783 2.690350 7.326276 4.727303 3.460414 7.999863 8.299566 10.104065 9.383924 9.646286 3.931250 2.193197 2.169477 3.451626 1.092923 4.809709 5.548227 9.994612 10.427346 5.026542 2.530820 4.334216 0.000000 C13H8N4O8S 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 0 372.2260999999998 AuxInfo=1/0/N:22,23,25,26,20,21,15,16,24,19,17,18,14,13,12,10,11,8,9,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(11,12)(16,17)(18,19)(20,21)(22,23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1/rA:34SO1O1O1O1O1O1O1O1NNNNC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;s2s4;s3s5;s6s7;s8s9;s1;s1;s15;s10s14;s11s14;s12;s17s19;s18s19;s16;s16;s13;s22s24;s23s24;s15;s15;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4372897 0.0773651 0.0673813 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= 15576 NPrTT= 81572 LenC2= 11926 LenP2D= 37024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.85D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 261 261 261 261 261 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1716.10855894745 -1716.20467200078 -0.096113053336 -1705.84655821151 10.358113789267 -1713.93832329785 -8.091765086339 -1710.41472396047 3.523599337384 -1714.83708814376 -4.422364183293 -1716.93928087425 -2.102192730485 -1713.86403488910 3.075245985144 -1716.80765052685 -2.943615637741 -1717.00899209821 -0.201341571361 -1717.02614037097 -0.017148272760 -1717.04026593185 -0.014125560886 -1717.04230898289 -0.002043051034 -1717.04280360667 -0.000494623789 -1717.04290788109 -0.000104274419 -1717.04291629311 -0.000008412016 -1717.04291824817 -0.000001955062 -1717.04275953412 0.000158714054 -1717.04271052923 0.000049004887 -1717.04276475246 -0.000054223230 -1717.04276739501 -0.000002642549 -1717.04276880752 -0.000001412514 -1717.04276898239 -0.000000174870 -1717.04276918687 -0.000000204473 -1717.04276919503 -0.000000008167 -1717.04276919552 -0.000000000488 -1717.04276919572 -0.000000000202 -1717.04276919576 -0.000000000042 -1717.04276919591 -0.000000000146 -1717.04276920 29 1.710477588105e+03 -8.712790977093e+03 2.944602628697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264454 IEndB= 264454 NGot= 402653184 MDV= 402486311 LenX= 402486311 LenY= 402405214 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 1.27D+03 1.63D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.51D+03 8.81D+00. 102 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 2.83D+00 2.10D-01. 102 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 4.01D-03 7.39D-03. 102 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.41D-06 1.07D-04. 43 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 2.37D-10 1.61D-06. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 7.13D-14 3.66D-08. 2 vectors produced by pass 7 Test12= 1.81D-14 1.00D-09 XBig12= 1.86D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 558 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.957 2.633 240.154 2.993 -2.564 105.493 787.911 10.881 661.536 -41.249 -14.759 228.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4725.200S 2018-03-16T07:57:32.000+01:00 -88.13842 -18.85382 -18.85234 -18.85224 -18.85056 -18.84771 -18.84770 -18.81007 -18.80999 -14.26159 -14.26019 -14.25910 -14.22064 -10.04503 -10.04439 -10.04017 -10.03725 -10.00799 -10.00777 -9.99051 -9.97094 -9.96662 -9.95293 -9.95195 -9.95075 -9.94830 -7.73892 -5.76327 -5.75788 -5.74660 -1.16300 -1.16151 -1.15883 -1.11938 -1.00866 -1.00713 -1.00476 -0.96423 -0.90113 -0.83545 -0.82545 -0.82221 -0.78111 -0.74899 -0.72203 -0.71879 -0.70685 -0.70511 -0.66105 -0.61246 -0.59617 -0.58920 -0.58191 -0.55072 -0.54787 -0.54753 -0.52559 -0.52212 -0.51797 -0.50992 -0.50743 -0.50214 -0.49652 -0.48614 -0.48356 -0.47819 -0.47415 -0.46881 -0.46152 -0.44260 -0.43358 -0.43154 -0.42950 -0.41834 -0.41674 -0.39797 -0.37119 -0.36547 -0.34970 -0.34394 -0.33609 -0.32022 -0.31919 -0.31722 -0.31304 -0.30926 -0.30167 -0.29997 -0.28767 -0.28477 -0.28178 -0.27964 -0.26973 -0.26829 -0.26592 -0.24778 -0.24333 -0.19204 -0.18407 -0.17884 -0.14996 -0.11770 -0.11425 -0.08007 -0.07766 -0.05154 -0.02285 0.00170 0.01416 0.02695 0.03238 0.04496 0.06166 0.07308 0.08040 0.08552 0.09061 0.09920 0.10309 0.11114 0.11625 0.12583 0.13201 0.14141 0.14610 0.14874 0.15476 0.15904 0.17661 0.18130 0.18592 0.19004 0.19310 0.20279 0.20648 0.22710 0.22851 0.23444 0.24345 0.25160 0.25788 0.25859 0.26126 0.26673 0.27251 0.28259 0.28531 0.29712 0.29885 0.30121 0.30634 0.31697 0.32050 0.32369 0.32968 0.33157 0.33860 0.34558 0.35428 0.35658 0.36507 0.36655 0.38675 0.38793 0.39137 0.39497 0.39802 0.40651 0.42665 0.45254 0.45638 0.45798 0.47075 0.47796 0.48112 0.48780 0.48851 0.49421 0.50899 0.51415 0.51540 0.52267 0.52853 0.52950 0.54211 0.55383 0.55664 0.57705 0.58153 0.59116 0.59373 0.59621 0.60536 0.61436 0.62118 0.62491 0.63448 0.64723 0.64933 0.66145 0.66770 0.68313 0.68861 0.69561 0.70298 0.71095 0.72220 0.72796 0.73604 0.75647 0.77443 0.77568 0.79087 0.79788 0.81569 0.82650 0.83524 0.84605 0.87318 0.88213 0.88954 0.89771 0.90670 0.91777 0.94375 0.95191 0.96915 0.99526 1.00465 1.01401 1.03707 1.05442 1.06694 1.11346 1.17466 1.17987 1.20296 1.22692 1.23917 1.28684 1.32541 1.32814 1.33638 1.35983 1.38006 1.43236 1.50909 1.52692 1.53150 1.53760 1.66185 1.69522 1.71605 1.73102 5.10707 5.15637 5.21114 7.42287 22.17239 22.26220 22.47205 22.49070 22.49854 22.53468 22.56977 22.59623 22.60400 22.62979 22.67365 22.70454 22.73773 31.25142 31.29618 31.30442 31.33157 41.40182 41.40741 41.40799 41.43890 41.48342 41.49714 41.51486 41.54319 191.67174 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 O O O O O N N N N C C C C C C C C C C C C C H H H H H H H H 0.301030 -0.156448 -0.154304 -0.162975 -0.168821 -0.172243 -0.172437 -0.201744 -0.202894 0.007404 0.008104 0.023576 0.028235 -0.610057 -0.825864 0.496425 0.560532 0.554920 0.464849 -0.507572 -0.510247 -0.328852 -0.367000 0.377148 -0.345326 -0.346346 0.319283 0.308007 0.334927 0.334805 0.276429 0.256587 0.290290 0.290581 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O O O O O O N N N N C C C C C C C C C C C C C 0.301030 -0.156448 -0.154304 -0.162975 -0.168821 -0.172243 -0.172437 -0.201744 -0.202894 0.007404 0.008104 0.023576 0.028235 -0.610057 -0.198575 0.496425 0.560532 0.554920 0.464849 -0.172645 -0.175442 -0.052423 -0.110413 0.377148 -0.055035 -0.055766 0.00000 -1.32636783e+00 2.60542006e-01 -8.10731752e-01 4.19956778e+02 2.63340642e+00 2.40154171e+02 2.99290335e+00 -2.56424765e+00 1.05493100e+02 -0.0009 0.0013 0.0016 1.3067 2.1292 5.0531 12.9336 20.2018 27.3437 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 12.8611 20.1667 27.1288 42.8621 46.6492 52.9589 63.4560 68.3728 85.8195 96.9963 113.3309 134.8471 140.1989 162.4379 167.0954 207.9724 217.2753 255.5806 298.6205 303.2249 303.6854 314.7853 344.4761 345.1427 373.1242 408.4098 427.9783 451.7610 473.5902 504.5056 506.0201 514.2060 558.1346 606.3795 618.4860 627.3383 642.3863 652.1287 673.0672 673.8696 698.7099 714.1065 721.6553 742.2618 746.7559 762.3376 786.4093 823.3044 855.6331 861.1391 875.6250 881.3586 901.7428 951.7515 962.0457 991.6842 1000.3923 1006.7635 1026.6860 1090.8618 1094.5562 1099.1016 1136.2368 1153.0230 1176.2703 1183.4485 1205.6499 1216.2456 1218.1380 1221.2310 1226.3273 1235.5837 1303.7117 1353.4519 1369.3673 1377.0285 1386.9486 1394.5535 1402.9718 1410.4001 1421.7461 1422.8678 1468.1549 1481.6125 1581.6594 1588.6336 1596.3217 1608.5204 3063.6669 3146.2562 3150.4100 3151.5058 3182.6209 3184.0101 3184.6407 3186.9166 10.6684 13.5032 6.6519 13.7854 11.6917 15.4588 13.6376 6.3738 8.2882 9.3719 10.2024 9.0265 14.5416 14.6642 6.2327 13.0843 5.5867 9.3242 8.3351 11.9222 10.3975 13.6772 2.8219 9.2354 8.3036 2.8836 6.5761 12.3114 4.6177 5.9933 6.5176 8.8040 7.9845 6.2487 5.9728 6.7640 5.6958 12.2192 4.2692 11.5489 10.6359 5.2133 7.9290 14.5138 5.1016 6.5465 5.3424 5.3685 1.2585 10.9618 1.6524 11.6140 1.4912 1.4125 1.7159 1.3446 1.3692 3.0900 6.7380 3.1617 1.2887 1.4845 1.0978 12.1754 1.6090 1.3549 13.6224 9.9933 4.2679 1.4836 4.8643 3.3184 1.2896 4.5967 7.9297 10.0078 6.9919 13.9873 8.1799 7.5826 3.5872 4.2915 1.1351 2.4492 9.8547 7.3695 7.7055 6.2313 1.0562 1.0924 1.1035 1.0974 1.0928 1.0938 1.0946 1.0958 0.0010 0.0032 0.0029 0.0149 0.0150 0.0255 0.0324 0.0176 0.0360 0.0520 0.0772 0.0967 0.1684 0.2280 0.1025 0.3334 0.1554 0.3589 0.4379 0.6459 0.5650 0.7985 0.1973 0.6482 0.6811 0.2834 0.7097 1.4804 0.6102 0.8988 0.9833 1.3715 1.4655 1.3537 1.3461 1.5684 1.3848 3.0617 1.1395 3.0899 3.0593 1.5663 2.4329 4.7113 1.6762 2.2416 1.9466 2.1440 0.5428 4.7894 0.7464 5.3154 0.7144 0.7538 0.9357 0.7791 0.8074 1.8453 4.1846 2.2167 0.9096 1.0566 0.8350 9.5369 1.3116 1.1181 11.6667 8.7097 3.7313 1.3036 4.3101 2.9848 1.2914 4.9612 8.7609 11.1809 7.9244 16.0270 9.4863 8.8869 4.2722 5.1190 1.4415 3.1678 14.5251 10.9581 11.5689 9.4991 5.8409 6.3714 6.4532 6.4217 6.5214 6.5331 6.5406 6.5570 0.4889 0.4074 0.0958 0.2605 1.5738 0.1420 0.4165 0.0845 3.1288 5.7764 3.2610 3.6441 2.9821 3.6353 0.1104 0.1157 0.5338 1.3287 2.9935 0.6933 0.7759 0.1106 1.5451 0.4662 7.3694 0.4498 0.0615 13.4054 6.1714 9.8279 3.6231 2.9103 17.2404 52.8026 6.8006 3.9977 0.3363 19.7431 33.2308 37.5552 9.3135 13.7577 1.6076 14.4683 24.6970 26.3695 14.8289 1.5756 1.1427 15.2008 46.2246 33.6383 4.7612 1.7646 36.6391 1.9806 0.1458 7.3911 44.5239 20.7861 10.1383 16.5597 4.9864 0.1998 0.9871 54.3821 416.7909 220.2400 305.4800 1.6674 11.4461 0.0376 0.6406 18.7222 90.8379 35.4005 153.5208 23.9525 0.1683 93.2752 45.6254 139.6671 5.0684 2.0308 4.5183 47.4294 1.2392 23.3852 8.2546 4.1583 0.5287 0.5088 25.0292 20.2189 0.3611 3.3426 16 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.01 0.18 0.01 -0.17 0.03 -0.03 0.21 0.08 0.01 -0.14 0.11 -0.02 0.13 0.16 -0.03 -0.02 -0.18 0.01 0.10 -0.16 0.02 -0.12 -0.24 -0.06 0.03 -0.26 0.05 -0.12 0.06 -0.02 0.14 0.10 -0.01 0.03 -0.14 0.01 -0.04 -0.20 0.00 0.00 0.09 0.00 0.01 0.21 0.02 -0.01 0.10 0.01 -0.05 0.04 -0.01 0.07 0.06 0.00 0.02 -0.06 0.00 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