Gaussian 09 GINC-KIMIK2073 CBGUSER 000294594 EM64L-G09RevD.01 17-Apr-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 268.20439999999985 0 1 AuxInfo=1/0/N:10,11,15,16,17,18,12,14,19,9,13,8,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,16.1,17.1,18.1/rA:35SOO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s1;s6s8;s8;s8;s1;s2s3s9;s12;s14;s14;s15;s16;s7s17s18;s9;s10;s10;s10;s11;s11;s11;s12;s12;s6;s6;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14521.inp" -scrdir="/scratch/" chk=000294594.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 000294594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 8 12 13 35 13 7 7 9 29 30 19 9 10 11 13 20 21 22 23 24 25 26 14 27 28 15 16 17 31 18 32 19 33 19 34 1.8481 1.8147 1.3777 0.9954 1.2044 1.2207 1.2211 1.4808 1.0158 1.0191 1.476 1.5535 1.5141 1.5207 1.5283 1.1294 1.0978 1.1012 1.0983 1.1006 1.0971 1.1049 1.4888 1.1125 1.1159 1.4072 1.4076 1.3919 1.0928 1.393 1.0904 1.4051 1.0961 1.4037 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 8 13 9 9 29 4 4 5 1 1 1 9 9 10 6 6 6 8 8 13 8 8 8 21 21 22 8 8 8 24 24 25 1 1 1 14 14 27 2 2 3 12 12 15 14 14 17 14 14 18 15 15 19 16 16 19 7 7 17 1 2 6 6 6 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 35 29 30 30 5 19 19 9 10 11 10 11 11 8 13 20 13 20 20 21 22 23 22 23 23 24 25 26 25 26 26 14 27 28 27 28 28 3 9 9 15 16 16 17 31 31 18 32 32 19 33 33 19 34 34 17 18 18 108.2252 112.576 110.6942 111.4265 107.9946 124.6904 117.6911 117.6183 105.8819 111.3217 102.1695 111.5948 112.9112 112.3868 116.2617 106.6773 106.748 108.7684 109.4536 108.6958 113.2013 111.6427 111.8444 106.5652 106.9031 106.2512 112.328 111.8889 112.4441 106.003 106.7146 107.0407 111.5084 110.5541 105.069 113.5167 110.784 104.8791 120.7709 109.0441 130.1743 120.5346 119.7721 119.6852 120.3597 119.946 119.6927 120.3945 120.1426 119.4608 119.3144 121.0075 119.6781 119.2526 121.0099 119.7375 119.513 119.4963 120.9904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 12 12 12 8 8 8 35 35 29 29 29 30 30 30 4 4 5 5 1 1 1 10 10 10 11 11 11 1 1 1 9 9 9 11 11 11 1 1 1 9 9 9 10 10 10 6 6 8 8 20 20 1 1 27 27 28 28 12 12 16 16 12 12 15 15 14 14 31 31 14 14 32 32 15 15 33 33 16 16 34 34 1 1 1 1 1 1 2 2 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 12 12 12 13 13 9 9 9 9 9 9 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 10 11 14 27 28 3 9 8 13 20 8 13 20 17 18 17 18 6 13 20 6 13 20 6 13 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 3 2 3 2 3 15 16 15 16 15 16 17 31 17 31 18 32 18 32 19 33 19 33 19 34 19 34 7 18 7 18 7 17 7 17 59.7524 -61.7016 178.1387 73.763 -53.5237 -166.1649 -0.4071 -179.3335 57.989 179.4785 -64.4434 -62.2093 59.2803 175.3583 0.2588 -179.5966 -179.5648 0.5798 161.7966 41.4223 -77.2022 -76.9256 162.7001 44.0757 50.8074 -69.5669 171.8087 68.5269 -51.7245 -170.6339 -49.5356 -169.787 71.3036 -177.5499 62.1987 -56.7107 55.2514 174.3422 -65.1495 168.5215 -72.3877 48.1206 -64.162 54.9289 175.4371 123.9698 -54.823 -109.8986 71.3087 9.2013 -169.5915 53.7155 -127.3266 179.3801 -1.6621 -62.9296 116.0283 179.502 -0.9497 0.5432 -179.9085 -179.3955 0.0777 -0.4287 179.0446 -0.1586 179.895 -179.708 0.3456 -0.0675 179.8729 -179.5443 0.3961 179.7999 -0.3469 -0.253 179.6002 -179.6871 0.4597 0.3716 -179.4816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 185 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57062 LenC2= 9944 LenP2D= 31768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.01D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00222 0.00522 0.00588 0.00633 0.00686 0.00708 0.00983 0.01143 0.01555 0.01658 0.01876 0.02006 0.02056 0.02071 0.02096 0.02108 0.02123 0.02128 0.02169 0.03982 0.04410 0.04804 0.05479 0.05607 0.05689 0.05775 0.05822 0.05842 0.06710 0.06933 0.07015 0.08290 0.09782 0.12110 0.14455 0.15267 0.15818 0.15898 0.15978 0.15998 0.16000 0.16001 0.16006 0.16023 0.16033 0.16099 0.16155 0.16490 0.17157 0.18264 0.19341 0.20068 0.21194 0.22006 0.22881 0.23181 0.23869 0.24462 0.24933 0.24999 0.25031 0.25425 0.26206 0.26663 0.28558 0.30207 0.30851 0.31046 0.31663 0.32259 0.32545 0.33363 0.33535 0.33617 0.33667 0.34017 0.34042 0.34081 0.34132 0.34213 0.34493 0.34757 0.34909 0.37549 0.41125 0.41730 0.43550 0.43947 0.44741 0.44843 0.45584 0.46087 0.48194 0.48638 0.49662 0.76535 0.94998 1.02191 RFO step: Lambda=-9.71088158D-08. 1 2 3 0.00210331 0.00000245 0.00000000 0.00000200 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.67054 3.60855 2.64731 1.88348 2.36156 2.44179 2.44229 2.76419 1.92296 1.92735 2.80110 2.98484 2.91530 2.91928 2.89786 2.08661 2.08558 2.08446 2.09311 2.08722 2.09004 2.08249 2.85779 2.08055 2.08937 2.68710 2.68500 2.65630 2.06975 2.66313 2.07141 2.67233 2.06582 2.66661 2.06584 1.85532 1.90555 2.06055 2.03913 2.04004 2.16351 2.05957 2.06010 1.92166 1.93206 1.79421 1.91530 1.96805 1.92993 2.00621 1.85504 1.88607 1.95747 1.87675 1.87760 1.95865 1.92523 1.91829 1.88485 1.89011 1.88473 1.92437 1.91017 1.95682 1.87778 1.90062 1.89211 2.02376 1.89279 1.75731 1.96534 1.93057 1.87864 2.13016 1.95519 2.19622 2.11372 2.09522 2.07398 2.11158 2.07756 2.09388 2.11360 2.08541 2.08412 2.07149 2.12875 2.08295 2.06821 2.12939 2.08559 2.07815 2.07754 2.12750 0.89062 -1.23025 2.99155 1.20601 -1.02467 -2.99394 -0.03801 -3.12187 1.33062 -2.77622 -0.76510 -1.24479 0.93155 2.94268 0.00048 -3.13903 -3.14034 0.00334 2.99906 0.87747 -1.18327 -1.15330 3.00830 0.94755 1.00644 -1.11515 3.10729 1.16620 -0.93631 -3.01260 -0.95842 -3.06093 1.14597 -3.14030 1.04038 -1.03591 1.03479 3.09703 -1.08597 3.10347 -1.11748 0.98270 -1.02809 1.03415 3.13433 2.14798 -0.93324 -1.92912 1.27284 0.13112 -2.95011 0.95390 -2.21295 -3.13496 -0.01863 -1.03213 2.08420 3.11603 -0.04494 -0.00060 3.12161 -3.11860 0.01184 -0.00170 3.12874 0.00445 -3.13893 -3.11759 0.02222 0.00005 3.14027 -3.13040 0.00982 3.13752 -0.00622 -0.00233 3.13711 -3.13976 0.00399 0.00317 -3.13627 0.00004 0.00001 -0.00002 -0.00001 -0.00004 -0.00004 -0.00004 0.00001 -0.00001 -0.00001 -0.00009 -0.00009 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 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 -0.00014 -0.00019 0.00022 0.00002 0.00000 0.00000 0.00001 -0.00020 -0.00007 -0.00010 0.00012 -0.00017 0.00003 0.00006 0.00002 -0.00010 0.00005 0.00004 0.00001 0.00005 0.00001 -0.00001 0.00014 0.00003 -0.00001 0.00004 0.00003 0.00004 0.00001 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0.00000 -0.00001 0.00004 0.00001 0.00005 0.00001 -0.00033 -0.00007 0.00028 0.00047 0.00036 -0.00004 0.00003 0.00001 -0.00028 0.00004 0.00004 0.00016 0.00004 -0.00003 0.00012 0.00027 -0.00015 -0.00004 0.00002 -0.00026 -0.00002 -0.00009 0.00002 -0.00001 0.00001 0.00010 0.00003 0.00012 -0.00010 -0.00017 -0.00006 0.00017 0.00026 0.00017 0.00015 -0.00022 -0.00018 -0.00018 -0.00005 -0.00028 0.00031 0.00015 -0.00017 0.00002 -0.00003 -0.00005 0.00008 -0.00002 0.00001 0.00001 0.00008 -0.00001 -0.00006 0.00005 0.00001 -0.00006 0.00003 0.00006 -0.00009 0.00094 0.00089 0.00088 0.00070 0.00064 0.00071 0.00016 0.00057 0.00442 0.00466 0.00442 0.00233 0.00257 0.00233 0.00013 0.00011 -0.00018 -0.00020 -0.00005 -0.00048 -0.00015 -0.00007 -0.00050 -0.00017 0.00004 -0.00038 -0.00006 -0.00158 -0.00149 -0.00157 -0.00137 -0.00128 -0.00136 -0.00152 -0.00143 -0.00151 -0.00230 -0.00242 -0.00218 -0.00258 -0.00270 -0.00247 -0.00236 -0.00248 -0.00224 -0.00136 -0.00092 -0.00104 -0.00060 -0.00120 -0.00076 -0.00268 -0.00293 -0.00241 -0.00266 -0.00291 -0.00316 -0.00022 -0.00017 0.00004 0.00008 0.00021 0.00022 -0.00004 -0.00003 0.00000 -0.00001 -0.00004 -0.00005 0.00000 0.00005 -0.00001 0.00004 -0.00006 -0.00004 -0.00005 -0.00003 0.00006 0.00004 0.00002 -0.00001 3.67052 3.60825 2.64757 1.88348 2.36150 2.44174 2.44224 2.76412 1.92286 1.92724 2.80100 2.98438 2.91532 2.91935 2.89795 2.08656 2.08562 2.08451 2.09309 2.08726 2.09008 2.08250 2.85793 2.08059 2.08939 2.68711 2.68503 2.65626 2.06975 2.66313 2.07140 2.67237 2.06583 2.66667 2.06585 1.85500 1.90548 2.06082 2.03960 2.04040 2.16348 2.05960 2.06011 1.92138 1.93211 1.79426 1.91546 1.96809 1.92990 2.00633 1.85531 1.88592 1.95744 1.87677 1.87734 1.95862 1.92515 1.91831 1.88484 1.89011 1.88483 1.92440 1.91029 1.95673 1.87762 1.90057 1.89229 2.02403 1.89296 1.75745 1.96512 1.93039 1.87846 2.13011 1.95491 2.19653 2.11387 2.09505 2.07399 2.11155 2.07752 2.09396 2.11358 2.08542 2.08413 2.07157 2.12873 2.08288 2.06825 2.12941 2.08552 2.07818 2.07760 2.12741 0.89156 -1.22936 2.99243 1.20671 -1.02404 -2.99323 -0.03785 -3.12130 1.33503 -2.77156 -0.76068 -1.24247 0.93412 2.94501 0.00061 -3.13892 -3.14052 0.00314 2.99901 0.87700 -1.18343 -1.15337 3.00781 0.94738 1.00648 -1.11553 3.10724 1.16462 -0.93780 -3.01417 -0.95979 -3.06221 1.14461 3.14137 1.03895 -1.03742 1.03250 3.09461 -1.08816 3.10089 -1.12018 0.98024 -1.03045 1.03167 3.13208 2.14662 -0.93417 -1.93016 1.27224 0.12992 -2.95087 0.95123 -2.21588 -3.13737 -0.02129 -1.03504 2.08104 3.11582 -0.04511 -0.00057 3.12169 -3.11839 0.01206 -0.00173 3.12872 0.00445 -3.13895 -3.11763 0.02216 0.00005 3.14031 -3.13041 0.00986 3.13746 -0.00626 -0.00238 3.13709 -3.13969 0.00402 0.00319 -3.13628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000016 0.007004 0.002103 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.201050e-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 2 3 4 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 8 12 13 35 13 7 7 9 29 30 19 9 10 11 13 20 21 22 23 24 25 26 14 27 28 15 16 17 31 18 32 19 33 19 34 1.9424 1.9096 1.4009 0.9967 1.2497 1.2921 1.2924 1.4627 1.0176 1.0199 1.4823 1.5795 1.5427 1.5448 1.5335 1.1042 1.1036 1.1031 1.1076 1.1045 1.106 1.102 1.5123 1.101 1.1056 1.422 1.4208 1.4057 1.0953 1.4093 1.0961 1.4141 1.0932 1.4111 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 8 13 9 9 29 4 4 5 1 1 1 9 9 10 6 6 6 8 8 13 8 8 8 21 21 22 8 8 8 24 24 25 1 1 1 14 14 27 2 2 3 12 12 15 14 14 17 14 14 18 15 15 19 16 16 19 7 7 17 1 2 6 6 6 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 35 29 30 30 5 19 19 9 10 11 10 11 11 8 13 20 13 20 20 21 22 23 22 23 23 24 25 26 25 26 26 14 27 28 27 28 28 3 9 9 15 16 16 17 31 31 18 32 32 19 33 33 19 34 34 17 18 18 106.3021 109.1798 118.0607 116.8336 116.8856 123.9602 118.0045 118.0352 110.1032 110.699 102.8007 109.7384 112.7609 110.5771 114.9474 106.286 108.0639 112.1549 107.5298 107.5784 112.2221 110.3078 109.9102 107.9942 108.2952 107.9869 110.2584 109.4447 112.1178 107.5891 108.8977 108.4101 115.9531 108.4489 100.6862 112.6056 110.6134 107.6381 122.049 112.0242 125.8342 121.1074 120.047 118.8301 120.9845 119.0356 119.9705 121.1006 119.4853 119.411 118.6877 121.9682 119.344 118.4995 122.0051 119.4953 119.0692 119.0341 121.8966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 12 12 12 8 8 8 35 35 29 29 29 30 30 30 4 4 5 5 1 1 1 10 10 10 11 11 11 1 1 1 9 9 9 11 11 11 1 1 1 9 9 9 10 10 10 6 6 8 8 20 20 1 1 27 27 28 28 12 12 16 16 12 12 15 15 14 14 31 31 14 14 32 32 15 15 33 33 16 16 34 1 1 1 1 1 1 2 2 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 12 12 12 13 13 9 9 9 9 9 9 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 10 11 14 27 28 3 9 8 13 20 8 13 20 17 18 17 18 6 13 20 6 13 20 6 13 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 3 2 3 2 3 15 16 15 16 15 16 17 31 17 31 18 32 18 32 19 33 19 33 19 34 19 34 7 18 7 18 7 17 7 51.0288 -70.4881 171.4032 69.0994 -58.7095 -171.5401 -2.1781 -178.87 76.2387 -159.0658 -43.837 -71.3214 53.3741 168.603 0.0275 -179.8529 -179.9284 0.1912 171.8334 50.2754 -67.7967 -66.0791 172.3629 54.2909 57.6648 -63.8932 178.0348 66.8182 -53.6468 -172.6092 -54.9134 -175.3785 65.6592 180.0743 59.6093 -59.3531 59.2893 177.4468 -62.2218 177.8158 -64.0267 56.3047 -58.9052 59.2523 179.5837 123.0703 -53.471 -110.5306 72.9281 7.5127 -169.0286 54.6546 -126.7927 -179.6201 -1.0674 -59.1368 119.4158 178.5354 -2.5748 -0.0344 178.8553 -178.6827 0.6783 -0.0973 179.2638 0.2547 -179.8477 -178.6248 1.2729 0.0027 179.9242 -179.3588 0.5626 179.7669 -0.3562 -0.1334 179.7434 -179.8948 0.2283 0.1818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.20439999999985 AuxInfo=1/0/N:10,11,15,16,17,18,12,14,19,9,13,8,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,16.1,17.1,18.1/rA:35SOO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s1;s6s8;s8;s8;s1;s2s3s9;s12;s14;s14;s15;s16;s7s17s18;s9;s10;s10;s10;s11;s11;s11;s12;s12;s6;s6;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.140925 0.000000 3.383049 2.246474 0.000000 7.132216 9.219360 10.269372 0.000000 7.425389 8.856017 10.171960 2.162793 0.000000 4.095958 3.398012 2.968040 9.332193 8.851007 0.000000 6.650110 8.419252 9.616005 1.220679 1.221057 8.544119 0.000000 1.848114 3.361949 3.164107 7.438542 7.455678 2.577259 6.852993 0.000000 2.720370 2.368115 2.482165 8.353825 8.014742 1.480846 7.592786 1.553542 0.000000 2.782593 4.486532 4.626377 6.315950 6.258092 3.248152 5.718245 1.514079 2.537188 0.000000 2.629278 4.269429 3.192990 8.397831 8.647248 3.036311 7.963634 1.520739 2.562348 2.521695 0.000000 1.814650 3.013280 4.330845 6.416267 6.412386 4.730402 5.755860 2.967530 3.267863 3.384295 4.217764 0.000000 2.811358 1.377749 1.204398 9.328077 9.092045 2.414033 8.600312 2.505391 1.528293 3.839112 3.097751 3.415321 0.000000 2.736884 4.327004 5.606801 4.953459 4.953043 5.393016 4.267115 3.503583 4.055927 3.247585 4.812588 1.488800 4.626869 0.000000 3.182611 5.478492 6.450948 4.129615 4.723807 6.342518 3.762659 4.102119 5.034665 3.684533 5.136471 2.515092 5.613469 1.407233 0.000000 3.870977 4.760630 6.282431 4.723358 4.128348 5.524357 3.762010 4.149151 4.381746 3.586488 5.594755 2.505780 5.167032 1.407574 2.433819 0.000000 4.481059 6.709915 7.714104 2.739103 3.575978 7.249491 2.489210 5.110968 6.064685 4.333992 6.122573 3.793102 6.829714 2.428535 1.391924 2.807937 0.000000 4.997520 6.136784 7.575116 3.574732 2.736758 6.544961 2.487772 5.151442 5.534586 4.253372 6.515934 3.788291 6.468155 2.430221 2.809387 1.393041 2.444543 0.000000 5.235485 6.980484 8.201059 2.311505 2.310940 7.329574 1.475973 5.556024 6.269089 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3.927103 2.169039 3.418587 2.870038 3.288985 4.883029 4.877479 6.401688 6.379106 6.324888 2.390605 3.501895 4.783707 5.812290 4.342107 0.000000 5.391202 7.871811 8.903786 2.430795 3.975080 7.890167 2.691938 6.011309 6.908231 5.136202 7.078028 4.743647 7.904942 3.462138 2.190445 3.923817 1.093185 3.448500 2.170251 6.387197 4.522455 4.654509 5.937927 6.757738 7.682078 7.840018 5.625694 4.968606 7.711925 8.645543 2.531756 5.019880 0.000000 6.136541 6.556187 8.157526 3.973681 2.430760 6.534839 2.690887 6.043959 5.906954 5.283588 7.543134 4.733674 6.927661 3.465202 3.927589 2.194113 3.450075 1.093194 2.169178 4.906264 4.180658 5.692712 5.752167 7.857030 7.880685 8.218063 4.765830 5.391897 6.130053 7.536085 5.022717 2.527108 4.333391 0.000000 4.108397 0.996697 2.394685 10.239792 9.710707 4.171867 9.325483 4.284231 3.299797 5.587363 4.914844 3.997870 1.968086 5.289049 6.518697 5.579977 7.734653 6.958058 7.902336 3.395920 5.616048 6.353051 6.099322 5.770148 5.483065 4.392994 3.137843 4.284125 5.019779 4.442125 6.658992 4.932102 8.687523 7.443831 0.000000 0.7208624 0.1523916 0.1508089 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= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 11325 NPrTT= 57062 LenC2= 9877 LenP2D= 31374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.62D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 220 221 221 221 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1273.52774651459 -1273.03507730958 0.492669205008 -1271.30759060097 1.727486708605 -1273.80406026090 -2.496469659927 -1274.02791856733 -0.223858306427 -1274.04158616760 -0.013667600270 -1274.04969925940 -0.008113091799 -1274.05459097891 -0.004891719510 -1274.05529187394 -0.000700895033 -1274.05537979153 -0.000087917591 -1274.05542298307 -0.000043191535 -1274.05544703893 -0.000024055864 -1274.05545440998 -0.000007371053 -1274.05535025211 0.000104157872 -1274.05535079506 -0.000000542949 -1274.05535097313 -0.000000178069 -1274.05535134676 -0.000000373634 -1274.05535138671 -0.000000039950 -1274.05535139163 -0.000000004918 -1274.05535139274 -0.000000001105 -1274.05535139301 -0.000000000271 -1274.05535139306 -0.000000000053 -1274.05535139 22 1.270238404976e+03 -6.228054015875e+03 2.066222575943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16230790e+00 4.32863926e-01 2.28210075e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005897952 0.035331004 -0.033100940 0.013103058 0.009631321 0.026353099 -0.061438692 0.014175290 -0.033620791 0.044706867 0.015543546 -0.084292642 0.027270354 -0.059754741 0.070623325 0.004780023 0.002005647 -0.002976520 -0.058306574 0.035558629 0.011301152 0.000193678 -0.007436020 0.007260213 -0.005238295 -0.011286893 0.013348475 0.009706172 -0.012280514 -0.004252040 -0.014215130 0.001689787 -0.010874448 0.005353803 0.009203438 0.025874000 0.046051414 -0.015773364 0.026851271 0.004204007 0.002552638 0.008198173 -0.001071613 0.004310681 -0.003830601 -0.002082935 0.001837727 0.002532654 0.010872745 -0.001106839 -0.010965976 0.010871323 -0.011651688 0.007036802 -0.009606572 0.005287037 0.002221531 -0.010385810 0.004435248 -0.011714170 0.000717767 0.001228283 0.003189990 -0.000416129 0.001568044 -0.002431646 -0.005081488 -0.005593502 0.000228231 0.004709448 0.000436641 -0.000724814 -0.000847265 -0.006614294 0.001641163 0.001122895 0.000387081 0.001651850 0.003874937 0.000137479 -0.006338338 -0.002603513 -0.005300984 -0.003529337 0.005227682 -0.012346067 0.004114591 -0.010163676 0.005072507 -0.002630183 -0.001474544 0.000442669 -0.000422585 -0.002421910 0.000272487 0.002695822 0.000221517 -0.000862882 0.001809131 0.000518718 0.000438200 -0.001833641 -0.002254309 -0.001537599 -0.003392800 0.084292642 0.019154089 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1274.08943705643 -1274.08945703042 -0.000019973992 -1274.08945689068 0.000000139739 -1274.08945711023 -0.000000219548 -1274.08945714073 -0.000000030505 -1274.08945719986 -0.000000059122 -1274.08945720643 -0.000000006577 -1274.08945720652 -0.000000000085 -1274.08945720656 -0.000000000046 -1274.08945721 9 1.268902498518e+03 -6.147320159561e+03 2.026872981677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.086596 -18.825335 -18.801606 -18.801462 -18.779092 -14.212403 -13.996624 -10.050393 -9.980116 -9.968864 -9.961085 -9.953852 -9.944688 -9.944537 -9.943067 -9.939896 -9.936460 -9.901521 -9.897101 -7.687068 -5.710666 -5.705645 -5.696150 -1.110375 -1.029676 -0.954981 -0.949957 -0.833377 -0.824201 -0.766725 -0.747540 -0.712264 -0.700427 -0.666990 -0.643159 -0.634273 -0.589221 -0.583631 -0.568896 -0.540982 -0.505579 -0.499081 -0.492903 -0.469933 -0.462475 -0.450627 -0.444678 -0.434903 -0.431795 -0.426019 -0.422428 -0.409115 -0.406513 -0.396075 -0.390275 -0.383562 -0.368774 -0.363572 -0.354053 -0.351938 -0.340324 -0.334278 -0.325860 -0.322929 -0.312449 -0.288058 -0.277184 -0.271414 -0.260647 -0.258291 -0.254342 -0.246451 -0.239714 -0.211262 -0.194085 -0.140617 -0.071828 -0.064245 -0.059571 -0.008269 0.005143 0.026607 0.045431 0.050610 0.068772 0.074084 0.089963 0.095640 0.103263 0.106720 0.119057 0.127904 0.132309 0.136806 0.137506 0.139160 0.146196 0.148261 0.156105 0.161973 0.168649 0.170803 0.179501 0.185131 0.190921 0.195887 0.208955 0.211787 0.219547 0.227142 0.246668 0.254822 0.264121 0.266479 0.275769 0.283358 0.287771 0.301108 0.310030 0.314972 0.317325 0.319125 0.329860 0.332183 0.340898 0.348540 0.362087 0.368776 0.373872 0.381960 0.388218 0.395968 0.400992 0.410321 0.422732 0.445412 0.451641 0.453046 0.459540 0.460495 0.473608 0.477690 0.485203 0.493087 0.512774 0.523443 0.527214 0.535580 0.538427 0.558757 0.576003 0.590154 0.598484 0.603968 0.615467 0.618106 0.638909 0.663999 0.671516 0.675478 0.684756 0.708310 0.720960 0.733454 0.739263 0.755729 0.774748 0.790668 0.812145 0.823414 0.838085 0.844234 0.854010 0.881516 0.892855 0.900287 0.932598 0.935316 0.956878 0.971464 0.976556 0.988383 1.008375 1.020868 1.030119 1.033125 1.056229 1.070541 1.128024 1.139957 1.159672 1.170900 1.188607 1.214862 1.217690 1.262957 1.296922 1.310642 1.334406 1.348432 1.382391 1.414420 1.450163 1.541347 1.600913 1.732759 1.737642 5.169751 5.196452 5.295249 7.470019 22.260613 22.385378 22.505300 22.521286 22.546779 22.584536 22.617144 22.634970 22.642589 22.653779 22.683205 22.745946 31.341389 31.469447 41.440676 41.446838 41.539779 41.550993 191.712441 121.096171 29.115997 29.116817 29.116941 29.116850 22.046866 22.048969 15.957171 15.954741 15.958548 15.960821 15.955724 15.954248 15.955979 15.954257 15.954626 15.954444 15.955908 15.955946 18.393499 17.453120 17.461263 17.473331 2.495764 2.511472 2.818716 2.849820 1.743833 1.565142 1.684367 1.656906 1.631550 1.737976 1.635951 2.047439 1.403342 1.784552 1.630378 1.880159 1.544307 1.612514 1.973964 1.437404 1.703934 1.645738 1.512879 1.527527 1.974018 1.829906 1.636390 1.344362 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6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74108 1.22729 0.97866 1.00746 1.07350 0.87380 1.79894 1.79526 1.79979 0.21137 0.21202 0.21131 0.69918 0.65123 0.70914 0.64693 0.52283 0.67670 1.13237 0.85936 0.95340 0.89435 1.19758 1.09738 1.14887 0.43198 0.32528 0.38897 1.13254 0.85914 0.97717 0.85097 1.04849 1.19162 1.13612 0.22208 0.41381 0.40078 1.13276 0.85883 0.99125 0.93095 1.13938 1.18546 0.96060 0.35654 0.40756 0.24616 1.13276 0.85883 0.99108 0.93078 1.24843 1.02374 1.01359 0.41596 0.32058 0.27528 1.15914 0.83138 0.81596 0.75066 0.96143 0.92172 1.23626 0.19171 0.18824 0.57096 1.15967 0.83046 0.89530 0.64562 0.99081 0.97229 0.94387 0.21411 0.23747 0.08451 1.17459 0.81391 0.71964 0.65577 0.85370 0.77291 0.86404 0.09301 0.10310 0.04477 1.17437 0.81404 0.73074 0.59972 0.89414 0.79995 0.89749 0.09619 0.03930 0.08469 1.17425 0.81423 0.72368 0.69531 0.89844 0.88069 0.92754 0.17503 0.13913 0.23820 1.17422 0.81428 0.72128 0.70887 0.88703 0.93461 0.89353 0.15176 0.23183 0.18316 1.17428 0.81411 0.70598 0.91037 0.84712 0.92300 0.88983 0.13531 0.23424 0.25920 1.17472 0.81382 0.81331 0.24533 0.84740 0.81419 0.74257 0.08429 0.13522 0.12194 1.17446 0.81395 0.76279 0.37872 0.85140 0.81352 0.89646 -0.08793 0.03261 -0.19098 1.17438 0.81403 0.75212 0.56863 0.86678 0.83448 0.91232 0.06085 0.20206 0.12637 1.17439 0.81403 0.75137 0.56648 0.87777 0.82395 0.91122 0.16424 0.15902 0.16589 1.17439 0.81404 0.75571 0.56282 0.88715 0.81101 0.91520 0.14688 0.14607 0.14293 1.17439 0.81403 0.75598 0.55941 0.86671 0.83731 0.90817 0.12158 0.19237 0.12200 1.17440 0.81401 0.76823 0.36862 0.79579 0.83550 0.94105 0.01426 0.07448 -0.15679 0.51600 0.22814 0.51138 0.25416 0.50771 0.25287 0.50836 0.28028 0.50796 0.26269 0.50771 0.28367 0.50682 0.21934 0.50691 0.18878 0.50436 0.21709 0.49805 0.20823 0.49345 0.19791 0.51181 0.22726 0.51402 0.23550 0.50656 0.20725 0.50653 0.20656 0.47080 0.14854 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.163526 -0.429549 -0.232715 -0.209492 -0.211026 -0.627455 0.025894 -0.095434 -0.130630 -0.666496 -0.700557 -0.893446 0.207197 0.554998 -0.312033 -0.408369 -0.356206 -0.351955 0.370447 0.255855 0.234461 0.239425 0.211362 0.229351 0.208620 0.273835 0.304306 0.278551 0.293718 0.308645 0.260927 0.250473 0.286197 0.286914 0.380661 0.00000 -1.40094261e+00 4.89458914e-01 3.06611970e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5608 1.2441 0.7793 3.8516 -157.2969 -117.2335 -115.8033 20.1686 0.0573 4.8048 -27.1857 12.8777 14.3080 20.1686 0.0573 4.8048 66.5130 81.2524 -50.2692 -12.2963 72.7367 -25.9416 41.9795 39.1687 -5.4789 -24.1615 -8397.8559 -1200.3926 -1028.4467 1093.7475 240.4124 639.7800 40.3397 118.1371 35.0433 -1466.8398 -1352.8699 -367.7558 93.7289 -35.6408 125.6383 0 -1274.0894572 8.507E-9 3.062E-5 -20.2118955,9.5742711,10.6376243,14.994837,0.0425884,3.5722547 C01 [X(C12H16N2O4S1)] -1.4009426 0.4894589 0.306612 @ 0.000010892 0.000050495 0.000002214 -0.000003693 -0.000012584 -0.000007400 0.000033813 -0.000020348 0.000014871 -0.000007249 -0.000012398 0.000048891 0.000003901 0.000023841 -0.000033986 -0.000015532 -0.000010838 -0.000009565 -0.000080058 0.000021641 -0.000000755 -0.000061732 -0.000025103 0.000072805 0.000033675 -0.000019725 -0.000045994 0.000001658 -0.000006102 0.000005382 0.000035101 0.000007205 0.000016333 0.000001599 -0.000020466 0.000000253 -0.000030464 0.000076078 -0.000045719 -0.000009342 0.000024539 -0.000035705 0.000037919 -0.000037995 -0.000021632 0.000020163 -0.000012946 0.000031953 -0.000071279 0.000039434 0.000022285 -0.000062949 0.000044602 0.000006517 0.000158232 -0.000102948 -0.000007363 -0.000004704 0.000013035 -0.000007010 0.000005379 0.000007967 -0.000002416 -0.000009802 -0.000000714 -0.000009630 0.000002471 -0.000006933 0.000009564 0.000000502 -0.000000419 -0.000007623 -0.000011126 -0.000010639 -0.000015989 -0.000004244 0.000001821 0.000000039 0.000002866 -0.000003212 0.000002803 0.000007210 -0.000001014 0.000007730 -0.000005101 0.000012834 0.000011948 0.000006529 0.000000472 -0.000001090 -0.000003342 -0.000000204 0.000003461 0.000001420 0.000000802 -0.000000631 0.000007442 -0.000008229 -0.000001205 0.000003164 -0.000004532 0.000004528 0.000006683 -0.000007418 -0.000007863 268.20439999999985 AuxInfo=1/0/N:10,11,15,16,17,18,12,14,19,9,13,8,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,16.1,17.1,18.1/rA:35SOO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s1;s6s8;s8;s8;s1;s2s3s9;s12;s14;s14;s15;s16;s7s17s18;s9;s10;s10;s10;s11;s11;s11;s12;s12;s6;s6;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000294594 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H16N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.20439999999985 0 1 AuxInfo=1/0/N:10,11,15,16,17,18,12,14,19,9,13,8,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,16.1,17.1,18.1/rA:35SOO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s1;s6s8;s8;s8;s1;s2s3s9;s12;s14;s14;s15;s16;s7s17s18;s9;s10;s10;s10;s11;s11;s11;s12;s12;s6;s6;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15574.inp" -scrdir="/scratch/" chk=000294594-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 000294594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000295 0.000072 0.089393 0.028847 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.669568e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1577.4552340101 230 532 230 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.20439999999985 AuxInfo=1/0/N:10,11,15,16,17,18,12,14,19,9,13,8,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,16.1,17.1,18.1/rA:35SOO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s1;s6s8;s8;s8;s1;s2s3s9;s12;s14;s14;s15;s16;s7s17s18;s9;s10;s10;s10;s11;s11;s11;s12;s12;s6;s6;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.497065 0.000000 3.833999 2.319955 0.000000 7.413330 9.353963 10.545831 0.000000 7.712294 8.803741 10.222397 2.281595 0.000000 4.251860 3.426937 2.908886 9.026739 8.435658 0.000000 6.887542 8.427400 9.747684 1.292142 1.292402 8.157109 0.000000 1.942368 3.493615 3.237311 7.654383 7.666730 2.565830 7.022465 0.000000 2.894244 2.434187 2.481354 8.288710 7.869599 1.462747 7.449209 1.579509 0.000000 2.875941 4.690900 4.673774 6.525041 6.584915 3.112954 5.949620 1.542712 2.553566 0.000000 2.736584 4.341467 3.193428 8.836139 9.034999 3.094256 8.329482 1.544818 2.601799 2.538043 0.000000 1.909563 3.298211 4.685958 6.520088 6.517063 4.770741 5.810898 3.082453 3.356761 3.580152 4.363991 0.000000 3.164796 1.400897 1.249683 9.447738 9.034304 2.397764 8.597041 2.583266 1.533483 3.922979 3.139815 3.653529 0.000000 2.908781 4.475706 5.863017 5.035881 5.037823 5.246091 4.298882 3.637181 4.022707 3.469930 5.044847 1.512278 4.747978 0.000000 3.393257 5.735731 6.863147 4.182567 4.805955 6.207611 3.779564 4.255905 5.034390 3.802360 5.463113 2.555563 5.848647 1.421952 0.000000 4.043531 4.707021 6.316242 4.803593 4.184548 5.243023 3.778907 4.281031 4.253090 3.914582 5.803456 2.541167 5.099364 1.420840 2.447290 0.000000 4.715837 6.900261 8.060567 2.777702 3.655078 7.025546 2.496761 5.284260 6.019937 4.484083 6.497149 3.849046 7.003099 2.460845 1.405651 2.831016 0.000000 5.210575 6.067546 7.598619 3.651446 2.776143 6.182805 2.493727 5.306490 5.379516 4.581155 6.789893 3.843567 6.387548 2.464430 2.834741 1.409267 2.469780 0.000000 5.461668 7.018803 8.362939 2.380214 2.380812 6.994198 1.482279 5.719003 6.145576 4.814595 7.076173 4.328639 7.212965 2.816605 2.425706 2.423846 1.414135 1.411111 0.000000 3.104686 2.409787 3.313758 7.594606 6.990133 2.088182 6.657280 2.182824 1.104189 2.711529 3.526302 2.904964 2.143260 3.350024 4.520950 3.314053 5.413564 4.448030 5.360555 0.000000 3.144601 4.654451 5.140874 5.710168 5.569748 3.431990 5.006319 2.210390 2.779512 1.103641 3.515106 3.208240 4.179392 2.743185 3.199445 2.924739 3.740114 3.506516 3.853431 2.475338 0.000000 2.994369 5.505529 5.399689 6.224130 6.661201 4.136301 5.860337 2.185834 3.520369 1.103051 2.782358 3.900976 4.747285 3.676623 3.592695 4.355926 4.207994 4.881936 4.795928 3.714682 1.785186 0.000000 3.864281 5.209749 4.908732 7.064602 6.980816 2.833283 6.475552 2.184172 2.835045 1.107625 2.776038 4.597339 4.283977 4.456432 4.807185 4.678294 5.324845 5.207637 5.491851 3.113368 1.792295 1.788328 0.000000 2.866176 5.213387 4.172899 8.639266 9.114188 4.120297 8.289169 2.188151 3.557322 2.777074 1.104507 4.644661 4.120467 5.207855 5.338982 6.129683 6.331270 7.018143 7.086025 4.353789 3.799828 2.564399 3.116159 0.000000 3.756786 4.891319 3.517932 9.245521 9.331163 2.806604 8.716379 2.178821 2.872216 2.767947 1.106003 5.228353 3.572474 5.767647 6.205163 6.344183 7.105512 7.229266 7.555816 3.840363 3.788407 3.117847 2.544846 1.783670 0.000000 2.922324 4.021758 2.503700 9.693879 9.856199 3.395825 9.153654 2.209713 2.850082 3.512390 1.102008 4.588057 2.806231 5.540485 6.069699 6.345006 7.225258 7.462087 7.830773 3.856880 4.385354 3.802945 3.793136 1.795214 1.790953 0.000000 2.487815 2.401794 4.171413 7.168606 6.833387 4.322916 6.309818 3.225174 2.956783 3.900698 4.550061 1.100977 3.044018 2.186121 3.481329 2.655586 4.646206 4.063009 4.853513 2.364613 3.490776 4.475220 4.773885 5.063508 5.314516 4.653245 0.000000 2.377368 3.797812 5.228484 6.886657 7.053683 5.750541 6.277416 3.967041 4.302697 4.558174 5.063730 1.105646 4.321178 2.164892 2.865301 3.265179 4.187662 4.477732 4.822615 3.927078 4.247046 4.728654 5.610063 5.230585 6.025248 5.142914 1.781092 0.000000 4.784946 4.203200 3.924855 8.610452 7.910667 1.017586 7.725274 3.007544 2.139038 3.037814 3.653353 5.144962 3.326539 5.335897 6.231578 5.144633 6.863766 5.885506 6.689801 2.400883 3.213310 4.081836 2.512555 4.560220 3.226647 4.170440 4.753996 6.197756 0.000000 4.653487 3.866329 2.677079 9.879314 9.386946 1.019910 9.065275 2.957899 2.127606 3.665456 2.959302 5.464003 2.633238 6.066873 6.959830 6.188476 7.832120 7.150099 7.897515 2.989301 4.202923 4.566651 3.283226 4.012793 2.461138 3.087573 5.054761 6.375001 1.736188 0.000000 3.108444 5.960503 6.859068 4.846017 5.779253 6.534226 4.664721 4.283684 5.296886 4.008370 5.256830 2.756015 5.979491 2.175623 1.095264 3.436934 2.171094 3.929833 3.423169 4.982854 3.688807 3.582475 5.064472 4.957112 6.100467 5.798355 3.828055 2.814115 6.670454 7.169796 0.000000 4.288014 4.075425 5.876654 5.774018 4.841731 4.839126 4.659830 4.356009 3.927181 4.225190 5.895596 2.740680 4.628557 2.180243 3.441049 1.096141 3.927103 2.169039 3.418588 2.870037 3.288984 4.883029 4.877478 6.401688 6.379106 6.324888 2.390604 3.501895 4.783707 5.812290 4.342107 0.000000 5.391203 7.871812 8.903786 2.430795 3.975080 7.890168 2.691937 6.011310 6.908231 5.136203 7.078029 4.743648 7.904942 3.462138 2.190445 3.923817 1.093186 3.448500 2.170251 6.387198 4.522456 4.654509 5.937927 6.757738 7.682078 7.840019 5.625694 4.968606 7.711925 8.645544 2.531757 5.019881 0.000000 6.136540 6.556187 8.157526 3.973681 2.430760 6.534839 2.690887 6.043959 5.906954 5.283588 7.543134 4.733675 6.927661 3.465203 3.927589 2.194113 3.450074 1.093194 2.169178 4.906263 4.180658 5.692712 5.752166 7.857030 7.880685 8.218064 4.765830 5.391897 6.130053 7.536085 5.022717 2.527109 4.333391 0.000000 4.108397 0.996697 2.394686 10.239792 9.710707 4.171867 9.325483 4.284231 3.299798 5.587363 4.914845 3.997870 1.968086 5.289049 6.518697 5.579977 7.734653 6.958059 7.902336 3.395920 5.616048 6.353051 6.099322 5.770148 5.483065 4.392994 3.137843 4.284125 5.019779 4.442125 6.658992 4.932102 8.687523 7.443831 0.000000 C12H16N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.20439999999985 AuxInfo=1/0/N:10,11,15,16,17,18,12,14,19,9,13,8,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,16.1,17.1,18.1/rA:35SOO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s1;s6s8;s8;s8;s1;s2s3s9;s12;s14;s14;s15;s16;s7s17s18;s9;s10;s10;s10;s11;s11;s11;s12;s12;s6;s6;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7208625 0.1523916 0.1508089 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= 11325 NPrTT= 57062 LenC2= 9877 LenP2D= 31374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.62D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 219 219 221 221 221 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1273.54338115585 -1273.63543169256 -0.092050536710 -1271.29827834458 2.337153347986 -1273.79913637123 -2.500858026650 -1274.00083093307 -0.201694561846 -1273.73030484324 0.270526089839 -1274.02893281721 -0.298627973978 -1274.07868693036 -0.049754113141 -1274.08525348902 -0.006566558665 -1274.08940237410 -0.004148885076 -1274.08949934843 -0.000096974331 -1274.08950891688 -0.000009568452 -1274.08944165301 0.000067263874 -1274.08944137726 0.000000275747 -1274.08944202801 -0.000000650755 -1274.08944191705 0.000000110962 -1274.08944229988 -0.000000382828 -1274.08944237424 -0.000000074361 -1274.08944237496 -0.000000000717 -1274.08944237521 -0.000000000256 -1274.08944237526 -0.000000000045 -1274.08944238 21 1.268902490298e+03 -6.147320132669e+03 2.026872965986e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036363. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 5.81D+02 1.54D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 6.26D+02 7.39D+00. 105 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 1.19D+00 1.18D-01. 105 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 9.73D-04 4.12D-03. 75 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.65D-07 3.38D-05. 13 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 1.69D-11 4.41D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 3.98D-15 8.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 511 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.346 8.195 161.741 -13.959 -3.933 141.622 439.166 21.403 393.597 -45.811 -20.753 257.507 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2701.400S 2018-04-17T11:33:12.000+02:00 -88.08660 -18.82533 -18.80161 -18.80146 -18.77909 -14.21241 -13.99662 -10.05039 -9.98012 -9.96886 -9.96109 -9.95385 -9.94469 -9.94454 -9.94306 -9.93989 -9.93646 -9.90151 -9.89710 -7.68707 -5.71067 -5.70565 -5.69616 -1.11038 -1.02967 -0.95498 -0.94995 -0.83337 -0.82420 -0.76673 -0.74754 -0.71227 -0.70043 -0.66698 -0.64316 -0.63427 -0.58922 -0.58363 -0.56889 -0.54098 -0.50558 -0.49908 -0.49290 -0.46994 -0.46248 -0.45063 -0.44467 -0.43490 -0.43179 -0.42602 -0.42243 -0.40912 -0.40651 -0.39607 -0.39028 -0.38356 -0.36877 -0.36357 -0.35405 -0.35194 -0.34032 -0.33428 -0.32586 -0.32293 -0.31245 -0.28805 -0.27719 -0.27141 -0.26065 -0.25829 -0.25435 -0.24645 -0.23972 -0.21126 -0.19408 -0.14062 -0.07183 -0.06424 -0.05957 -0.00827 0.00515 0.02661 0.04544 0.05061 0.06877 0.07408 0.08996 0.09564 0.10327 0.10672 0.11906 0.12790 0.13232 0.13681 0.13751 0.13916 0.14618 0.14826 0.15610 0.16199 0.16864 0.17080 0.17951 0.18512 0.19092 0.19588 0.20895 0.21178 0.21954 0.22715 0.24667 0.25481 0.26412 0.26647 0.27576 0.28334 0.28776 0.30108 0.31001 0.31495 0.31730 0.31910 0.32986 0.33217 0.34088 0.34851 0.36207 0.36873 0.37387 0.38196 0.38820 0.39593 0.40099 0.41030 0.42273 0.44544 0.45165 0.45305 0.45953 0.46049 0.47362 0.47768 0.48520 0.49310 0.51281 0.52344 0.52721 0.53559 0.53844 0.55875 0.57601 0.59014 0.59848 0.60399 0.61548 0.61812 0.63888 0.66400 0.67151 0.67549 0.68476 0.70829 0.72097 0.73346 0.73929 0.75571 0.77475 0.79067 0.81212 0.82338 0.83808 0.84424 0.85403 0.88153 0.89285 0.90028 0.93260 0.93532 0.95689 0.97144 0.97655 0.98840 1.00837 1.02087 1.03012 1.03314 1.05623 1.07054 1.12804 1.13995 1.15967 1.17089 1.18860 1.21485 1.21769 1.26297 1.29691 1.31064 1.33440 1.34841 1.38237 1.41442 1.45016 1.54135 1.60091 1.73277 1.73765 5.16973 5.19648 5.29529 7.47002 22.26062 22.38538 22.50530 22.52128 22.54679 22.58454 22.61715 22.63497 22.64258 22.65378 22.68321 22.74595 31.34138 31.46945 41.44068 41.44683 41.53978 41.55099 191.71244 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.163678 -0.429520 -0.232683 -0.209485 -0.211021 -0.627508 0.025942 -0.095855 -0.130247 -0.666325 -0.700531 -0.893428 0.207005 0.555034 -0.311750 -0.408671 -0.356308 -0.351751 0.370255 0.255765 0.234420 0.239410 0.211321 0.229363 0.208625 0.273821 0.304289 0.278562 0.293716 0.308674 0.260903 0.250519 0.286230 0.286872 0.380679 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O N N C C C C C C C C C C C C 0.163678 -0.048841 -0.232683 -0.209485 -0.211021 -0.025118 0.025942 -0.095855 0.125518 0.018826 0.011277 -0.310577 0.207005 0.555034 -0.050847 -0.158151 -0.070078 -0.064879 0.370255 0.00000 1.48356937e+00 -1.51475834e-01 -2.69321262e-01 2.51346232e+02 8.19490486e+00 1.61741052e+02 -1.39592454e+01 -3.93329910e+00 1.41622304e+02 -10.1087 -5.4955 -0.0013 -0.0006 -0.0005 9.5307 12.3475 30.4251 33.5214 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2205 30.1973 33.4284 55.3968 69.8099 86.7077 100.8035 102.4667 148.1433 173.9841 201.7286 204.9746 216.0199 244.9008 246.1518 260.7849 273.6861 301.9784 314.3216 325.6822 335.2216 360.6945 365.5021 394.7706 405.4213 409.4194 453.5388 484.4516 505.6908 590.5872 602.6629 611.4633 623.5837 643.2960 655.0110 674.7640 694.3030 740.7750 761.2876 786.1760 819.4301 846.1826 847.5625 851.1843 898.3111 938.6264 960.5509 987.8007 994.3518 995.1942 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