Gaussian 09 GINC-KIMIK2079 CBGUSER 000267798 EM64L-G09RevD.01 2-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 392.26209999999975 0 1 AuxInfo=1/0/N:28,27,18,19,21,22,23,14,15,17,16,24,20,25,26,13,12,8,9,11,10,7,5,6,2,3,4,1/E:(3,4)(5,6)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1,23.1,24.1,25.1,26.1/rA:46SO1O1OO1O1O1NN2NNNNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s5s6;;s1;;s8;s14;s8;s1;s15;s15;s10s16;s17s18;s17s19;s16;s9s11s23;s9s13s20;s4s7s11;s4;s27;s14;s14;s8;s18;s19;s21;s22;s23;s11;s12;s12;s13;s13;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16862.inp" -scrdir="/scratch/" chk=000267798.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 000267798 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 32 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 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 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 4 4 5 6 7 8 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 27 27 27 28 28 28 2 3 12 17 26 27 10 10 26 14 16 31 24 25 20 24 26 37 38 39 25 40 41 15 29 30 18 19 20 23 21 22 21 32 22 33 25 34 35 24 36 28 42 43 44 45 46 1.4481 1.4474 1.717 1.7309 1.3893 1.4665 1.2349 1.2321 1.1996 1.4842 1.3678 1.041 1.3606 1.38 1.4205 1.412 1.4206 1.0285 1.0176 1.0175 1.3634 1.015 1.0222 1.5114 1.1178 1.1196 1.4027 1.402 1.4542 1.4115 1.3979 1.3976 1.3973 1.0908 1.3978 1.0895 1.4497 1.0967 1.0967 1.409 1.0813 1.5123 1.1063 1.1048 1.097 1.1016 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 2 3 3 12 26 14 14 16 24 5 5 6 24 24 26 1 1 38 25 25 40 8 8 8 15 15 29 14 14 18 8 8 20 1 1 21 15 15 21 15 15 22 10 10 16 17 17 18 17 17 19 16 16 24 9 9 11 9 9 13 4 4 7 4 4 4 28 28 42 27 27 27 44 44 45 1 1 1 1 1 1 4 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 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 27 27 27 27 27 27 28 28 28 28 28 28 3 12 17 12 17 17 27 16 31 31 25 6 20 20 26 37 37 38 39 39 40 41 41 15 29 30 29 30 30 18 19 19 20 23 23 21 22 22 21 32 32 22 33 33 16 25 25 18 34 34 19 35 35 24 36 36 11 23 23 13 20 20 7 11 11 28 42 43 42 43 43 44 45 46 45 46 46 121.3319 105.9316 109.0927 106.0682 109.1829 103.7562 116.5576 122.9409 116.4176 120.6379 118.3955 121.1404 119.522 119.3374 126.0136 117.3669 116.612 118.4962 118.4456 109.1971 119.7687 121.8848 118.3448 109.9196 109.4941 110.2612 111.2875 109.391 106.4334 120.0235 119.8471 120.1205 119.9409 120.8067 119.2524 119.9513 119.8445 120.2035 119.8278 120.3114 119.8607 119.7678 120.56 119.6719 122.5066 120.7796 116.7135 120.0085 120.2786 119.7089 120.071 120.2078 119.7192 119.2932 120.6576 120.0492 117.9193 123.5753 118.5054 113.7979 122.767 123.4351 124.4455 104.2493 131.3047 110.1413 100.0701 108.3675 113.5026 112.8891 111.0252 111.4718 111.3432 111.7816 107.2354 107.6754 107.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2 2 3 3 17 17 2 2 3 3 12 12 27 27 26 26 26 16 16 16 31 31 31 14 14 31 31 25 25 24 24 5 5 6 6 26 26 37 37 24 24 37 37 40 40 41 41 8 8 29 29 30 30 14 14 19 19 14 14 18 18 8 8 23 23 8 8 20 20 1 1 22 22 1 1 21 21 15 15 32 32 15 15 33 33 10 10 16 16 16 16 36 36 4 4 4 42 42 42 43 43 43 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 27 27 27 27 27 27 27 27 27 12 12 12 12 12 12 17 17 17 17 17 17 26 26 27 27 27 14 14 14 14 14 14 16 16 16 16 24 24 25 25 20 20 20 20 24 24 24 24 26 26 26 26 25 25 25 25 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 24 24 24 24 28 28 28 28 28 28 28 28 28 38 39 38 39 38 39 21 22 21 22 21 22 7 11 28 42 43 15 29 30 15 29 30 20 23 20 23 11 23 13 20 16 25 16 25 9 23 9 23 4 7 4 7 9 20 9 20 18 19 18 19 18 19 21 32 21 32 22 33 22 33 10 25 10 25 24 36 24 36 18 34 18 34 19 35 19 35 17 34 17 34 17 35 17 35 9 13 9 13 9 11 9 11 44 45 46 44 45 46 44 45 46 134.1573 -1.8649 3.9937 -132.0285 -111.0024 112.9754 -158.2863 21.4015 -23.6151 156.0727 89.1454 -91.1668 3.487 -176.7321 74.5343 -165.694 -49.4039 171.9015 -65.5565 51.224 -8.7897 113.7523 -129.4671 -179.6156 0.3759 1.1038 -178.9047 -179.7466 0.333 -179.8336 0.1452 0.1978 -179.6065 -179.9031 0.2926 0.3645 -179.711 -178.5994 1.3252 -177.4244 2.3351 1.5464 -178.6941 -0.2083 179.813 -179.7376 0.2837 -61.6813 119.4022 176.8433 -2.0732 59.5196 -119.3969 -179.0781 0.9979 -0.1646 179.9114 178.891 -1.3013 -0.0245 179.7833 0.6786 -179.5097 -179.3131 0.4987 179.9336 0.0217 -0.0748 -179.9867 179.8084 0.5325 0.1217 -179.1541 -179.9989 -0.5217 -0.3119 179.1653 0.1161 179.3961 -179.9596 -0.6795 0.2623 -179.2175 -179.5472 0.973 179.2645 -0.7586 -0.5507 179.4261 -0.3679 179.7121 179.5445 -0.3754 171.3964 -68.8983 50.8303 60.1374 179.8427 -60.4287 -67.3271 52.3782 172.1068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 276 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 46 46 46 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= 21736 NPrTT= 111326 LenC2= 15424 LenP2D= 46699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.91D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00110 0.00543 0.00583 0.00734 0.00826 0.01182 0.01355 0.01455 0.01470 0.01482 0.01509 0.01534 0.01637 0.01797 0.01809 0.01871 0.01905 0.01941 0.01969 0.02030 0.02054 0.02082 0.02097 0.02103 0.02119 0.02122 0.02136 0.02174 0.02194 0.02331 0.04029 0.04948 0.05076 0.05340 0.05662 0.05811 0.05882 0.06476 0.07271 0.09794 0.09972 0.10167 0.10757 0.11860 0.12591 0.13055 0.13399 0.13818 0.15556 0.15616 0.15740 0.15896 0.15944 0.15995 0.16000 0.16001 0.16004 0.16006 0.16033 0.16080 0.16389 0.17263 0.17778 0.19029 0.21773 0.21959 0.21996 0.22236 0.22692 0.23161 0.23568 0.23877 0.24700 0.24857 0.24900 0.24975 0.25002 0.25007 0.25063 0.25104 0.25280 0.26028 0.26417 0.27931 0.31236 0.31431 0.31658 0.31859 0.32861 0.33025 0.33180 0.33517 0.33974 0.34018 0.34047 0.34058 0.34218 0.34729 0.34872 0.35898 0.36515 0.37869 0.38552 0.41526 0.41854 0.41960 0.42096 0.42359 0.43225 0.43503 0.43668 0.43911 0.44260 0.44726 0.45120 0.45170 0.45640 0.45927 0.47597 0.47762 0.47878 0.49817 0.51441 0.51685 0.52683 0.75188 0.87894 0.89219 0.96750 1.03052 1.09512 RFO step: Lambda=-1.01325465D-07. 1 2 0.00130963 0.00000095 0.00000080 0.00000034 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.07791 3.07881 3.47482 3.55874 2.67518 2.81786 2.49666 2.47886 2.35147 2.76788 2.59163 1.95967 2.55479 2.58192 2.69582 2.65635 2.65134 1.93191 1.95265 1.95320 2.57706 1.92741 1.93910 2.87968 2.09865 2.10054 2.68104 2.67807 2.76318 2.68179 2.65113 2.65007 2.66720 2.06954 2.66762 2.07114 2.75440 2.06850 2.06797 2.68035 2.06314 2.89337 2.08209 2.08687 2.08985 2.08427 2.08574 2.15553 1.83358 1.88355 1.88831 1.87276 1.79902 2.01463 2.16332 2.11848 2.00013 2.06455 2.07871 2.09933 2.10514 2.25776 2.04276 1.98266 1.90130 1.87834 1.97899 2.03618 2.07097 2.17604 1.94867 1.93543 1.90423 1.91476 1.89838 1.85985 2.10820 2.08896 2.08494 2.11224 2.11837 2.05258 2.06333 2.06081 2.15873 2.10569 2.09433 2.08315 2.10957 2.09190 2.08172 2.11773 2.10932 2.05612 2.05528 2.10323 2.12432 2.05211 2.10412 2.12684 2.08299 2.10189 2.09814 2.06421 2.17030 2.04868 2.00439 2.13972 2.13908 2.17934 1.83815 2.26568 1.93657 1.80750 1.89341 1.95770 1.94195 1.92145 1.91437 1.93294 1.93689 1.88704 1.88845 1.90292 2.43979 0.28747 0.10740 -2.04492 -1.87242 2.25845 -2.69639 0.41898 -0.33846 2.77691 1.65266 -1.51515 0.04337 -3.10523 1.48742 -2.69207 -0.65089 2.91078 -1.23133 0.81194 -0.28768 1.85340 -2.38652 -3.12347 0.01686 0.07151 -3.07134 3.13724 -0.00371 -3.13453 0.00806 -0.01283 3.13355 3.12911 -0.00770 -0.01271 3.12828 3.12808 -0.01411 -3.14023 -0.00611 0.00215 3.13626 0.00395 -3.13863 -3.13502 0.00559 -0.73660 2.45540 -2.88944 0.30255 1.36566 -1.72552 -3.09829 0.03754 -0.00699 3.12884 3.09456 -0.05043 0.00269 3.14089 -0.00782 3.12913 3.13499 -0.01125 -3.12491 0.03626 0.01546 -3.10655 3.11945 0.00633 0.00566 -3.10745 -3.12361 0.00195 -0.00979 3.11578 0.00296 3.11571 -3.13290 -0.02016 0.00537 -3.11997 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0.00177 0.00172 0.00175 0.00060 0.00057 0.00053 0.00050 0.00077 0.00074 -0.00016 -0.00025 -0.00001 0.00003 0.00005 -0.00021 -0.00026 -0.00019 -0.00013 -0.00018 -0.00011 0.00024 -0.00005 0.00016 -0.00013 0.00059 -0.00020 -0.00013 0.00014 -0.00004 0.00020 -0.00008 0.00016 -0.00013 0.00060 -0.00015 0.00059 0.00020 0.00011 0.00022 0.00012 0.00001 -0.00025 0.00007 -0.00020 -0.00021 -0.00035 -0.00018 -0.00032 -0.00021 -0.00035 -0.00019 -0.00003 -0.00005 0.00011 0.00023 0.00004 0.00009 -0.00010 0.00012 -0.00012 0.00040 0.00016 0.00007 0.00001 -0.00022 -0.00027 0.00001 -0.00008 0.00004 -0.00006 0.00003 0.00012 0.00000 0.00009 -0.00001 0.00008 -0.00017 -0.00008 -0.00006 -0.00015 0.00012 0.00003 -0.00036 -0.00007 -0.00013 0.00016 0.00025 -0.00054 0.00030 -0.00049 0.00024 0.00019 0.00020 0.00018 0.00013 0.00014 0.00019 0.00014 0.00015 -0.00029 -0.00028 0.00044 0.00077 0.00001 0.00006 0.00009 0.00007 -0.00003 0.00005 0.00000 0.00000 0.00000 -0.00006 -0.00007 -0.00005 0.00005 -0.00001 0.00015 0.00014 -0.00001 0.00000 0.00002 -0.00003 -0.00003 -0.00003 0.00004 -0.00001 0.00006 0.00000 -0.00001 -0.00004 0.00001 0.00001 0.00005 0.00001 0.00009 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00003 0.00036 -0.00003 -0.00018 -0.00001 -0.00015 -0.00005 -0.00002 0.00006 -0.00002 0.00000 -0.00007 0.00000 0.00006 0.00005 0.00004 -0.00008 -0.00044 -0.00017 -0.00041 0.00003 -0.00003 0.00000 -0.00011 -0.00001 -0.00005 0.00004 0.00007 0.00007 -0.00015 0.00014 0.00002 0.00004 -0.00005 0.00001 -0.00011 -0.00003 0.00014 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00006 -0.00006 -0.00009 0.00003 0.00006 -0.00008 0.00007 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00005 0.00004 -0.00009 0.00006 0.00002 -0.00008 -0.00001 0.00011 -0.00001 -0.00001 0.00000 -0.00007 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00219 -0.00131 -0.00229 -0.00142 -0.00214 -0.00127 0.00035 0.00033 0.00029 0.00027 0.00002 0.00000 0.00031 0.00023 -0.00018 -0.00012 -0.00016 0.00015 0.00012 0.00016 0.00063 0.00060 0.00065 0.00022 0.00002 -0.00024 -0.00044 0.00057 -0.00019 -0.00008 0.00015 0.00011 0.00030 0.00006 0.00025 -0.00060 0.00010 0.00002 0.00072 0.00111 0.00103 0.00052 0.00044 -0.00001 -0.00024 0.00006 -0.00017 -0.00176 -0.00197 -0.00170 -0.00191 -0.00185 -0.00206 -0.00027 -0.00006 -0.00006 0.00015 0.00021 0.00012 0.00001 -0.00008 0.00011 -0.00008 0.00030 0.00011 0.00005 -0.00008 -0.00014 -0.00027 -0.00003 -0.00017 0.00000 -0.00014 -0.00001 0.00007 -0.00004 0.00004 0.00005 0.00019 -0.00016 -0.00002 0.00003 -0.00005 0.00012 0.00004 -0.00031 -0.00006 -0.00012 0.00013 0.00019 -0.00056 0.00031 -0.00043 -0.00008 -0.00008 -0.00006 -0.00021 -0.00021 -0.00019 -0.00010 -0.00010 -0.00008 3.07762 3.07853 3.47526 3.55950 2.67518 2.81792 2.49675 2.47893 2.35144 2.76793 2.59162 1.95967 2.55479 2.58186 2.69575 2.65630 2.65140 1.93190 1.95280 1.95334 2.57706 1.92741 1.93912 2.87965 2.09862 2.10051 2.68108 2.67806 2.76324 2.68179 2.65112 2.65003 2.66721 2.06955 2.66768 2.07115 2.75449 2.06850 2.06797 2.68036 2.06317 2.89338 2.08208 2.08687 2.08987 2.08429 2.08575 2.15550 1.83395 1.88352 1.88814 1.87275 1.79887 2.01458 2.16330 2.11854 2.00011 2.06455 2.07864 2.09934 2.10520 2.25781 2.04280 1.98258 1.90086 1.87816 1.97858 2.03620 2.07094 2.17604 1.94856 1.93542 1.90418 1.91481 1.89845 1.85992 2.10804 2.08910 2.08496 2.11228 2.11832 2.05259 2.06321 2.06078 2.15887 2.10571 2.09430 2.08316 2.10956 2.09188 2.08174 2.11773 2.10939 2.05606 2.05519 2.10326 2.12438 2.05203 2.10419 2.12685 2.08301 2.10185 2.09816 2.06420 2.17030 2.04869 2.00444 2.13975 2.13899 2.17939 1.83817 2.26559 1.93656 1.80761 1.89339 1.95769 1.94194 1.92138 1.91435 1.93296 1.93687 1.88704 1.88845 1.90293 2.43760 0.28616 0.10510 -2.04634 -1.87457 2.25717 -2.69603 0.41931 -0.33817 2.77718 1.65269 -1.51515 0.04367 -3.10500 1.48725 -2.69219 -0.65105 2.91092 -1.23122 0.81210 -0.28705 1.85400 -2.38587 -3.12325 0.01688 0.07127 -3.07178 3.13781 -0.00389 -3.13460 0.00821 -0.01272 3.13385 3.12917 -0.00744 -0.01330 3.12839 3.12810 -0.01340 -3.13911 -0.00508 0.00267 3.13670 0.00394 -3.13888 -3.13496 0.00541 -0.73836 2.45343 -2.89115 0.30064 1.36381 -1.72758 -3.09856 0.03748 -0.00705 3.12900 3.09477 -0.05031 0.00271 3.14081 -0.00771 3.12905 3.13529 -0.01113 -3.12486 0.03618 0.01532 -3.10682 3.11942 0.00616 0.00566 -3.10760 -3.12362 0.00202 -0.00982 3.11582 0.00302 3.11591 -3.13306 -0.02017 0.00540 -3.12002 -3.13272 0.02504 3.13615 -0.00413 -0.00063 -3.14091 -0.00824 3.13325 3.11394 -0.02775 3.06179 -1.13994 0.97615 1.04947 3.13092 -1.03618 -1.11152 0.96993 3.08602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000017 0.006316 0.001310 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.328569e-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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 4 4 5 6 7 8 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 27 27 27 28 28 28 2 3 12 17 26 27 10 10 26 14 16 31 24 25 20 24 26 37 38 39 25 40 41 15 29 30 18 19 20 23 21 22 21 32 22 33 25 34 35 24 36 28 42 43 44 45 46 1.6288 1.6292 1.8388 1.8832 1.4156 1.4911 1.3212 1.3118 1.2443 1.4647 1.3714 1.037 1.3519 1.3663 1.4266 1.4057 1.403 1.0223 1.0333 1.0336 1.3637 1.0199 1.0261 1.5239 1.1106 1.1116 1.4187 1.4172 1.4622 1.4191 1.4029 1.4024 1.4114 1.0952 1.4116 1.096 1.4576 1.0946 1.0943 1.4184 1.0918 1.5311 1.1018 1.1043 1.1059 1.103 1.1037 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 2 2 3 3 12 26 14 14 16 24 5 5 6 24 24 26 1 1 38 25 25 40 8 8 8 15 15 29 14 14 18 8 8 20 1 1 21 15 15 21 15 15 22 10 10 16 17 17 18 17 17 19 16 16 24 9 9 11 9 9 13 4 4 7 4 4 4 28 28 42 27 27 27 44 44 45 1 1 1 1 1 1 4 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 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 27 27 27 27 27 27 28 28 28 28 28 28 3 12 17 12 17 17 27 16 31 31 25 6 20 20 26 37 37 38 39 39 40 41 41 15 29 30 29 30 30 18 19 19 20 23 23 21 22 22 21 32 32 22 33 33 16 25 25 18 34 34 19 35 35 24 36 36 11 23 23 13 20 20 7 11 11 28 42 43 42 43 43 44 45 46 45 46 46 123.5025 105.0567 107.9194 108.1924 107.3012 103.0764 115.4297 123.9492 121.3797 114.599 118.2899 119.1014 120.2829 120.6156 129.3602 117.0418 113.598 108.9366 107.6209 113.3878 116.6643 118.6579 124.6777 111.6506 110.8918 109.1042 109.7078 108.7689 106.5615 120.7908 119.6883 119.4585 121.0222 121.3735 117.6043 118.2198 118.0757 123.6861 120.6473 119.9964 119.3555 120.8693 119.8569 119.2736 121.337 120.8554 117.8071 117.7588 120.5059 121.7144 117.5774 120.5571 121.8589 119.3468 120.4292 120.2145 118.2703 124.349 117.3807 114.8429 122.5967 122.5604 124.8668 105.318 129.8137 110.9571 103.5621 108.4841 112.1678 111.2654 110.0912 109.6851 110.7494 110.9754 108.1196 108.2001 109.0291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2 2 3 3 17 17 2 2 3 3 12 12 27 27 26 26 26 16 16 16 31 31 31 14 14 31 31 25 25 24 24 5 5 6 6 26 26 37 37 24 24 37 37 40 40 41 41 8 8 29 29 30 30 14 14 19 19 14 14 18 18 8 8 23 23 8 8 20 20 1 1 22 22 1 1 21 21 15 15 32 32 15 15 33 33 10 10 16 16 16 16 36 36 4 4 4 42 42 42 43 43 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 27 27 27 27 27 27 27 27 12 12 12 12 12 12 17 17 17 17 17 17 26 26 27 27 27 14 14 14 14 14 14 16 16 16 16 24 24 25 25 20 20 20 20 24 24 24 24 26 26 26 26 25 25 25 25 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 24 24 24 24 28 28 28 28 28 28 28 28 38 39 38 39 38 39 21 22 21 22 21 22 7 11 28 42 43 15 29 30 15 29 30 20 23 20 23 11 23 13 20 16 25 16 25 9 23 9 23 4 7 4 7 9 20 9 20 18 19 18 19 18 19 21 32 21 32 22 33 22 33 10 25 10 25 24 36 24 36 18 34 18 34 19 35 19 35 17 34 17 34 17 35 17 35 9 13 9 13 9 11 9 11 44 45 46 44 45 46 44 45 139.7896 16.4708 6.1533 -117.1655 -107.2818 129.3994 -154.4917 24.0061 -19.3924 159.1054 94.6906 -86.8116 2.4847 -177.9166 85.2232 -154.2442 -37.2932 166.7752 -70.5501 46.5208 -16.4829 106.1918 -136.7373 -178.9617 0.9661 4.0973 -175.9749 179.7506 -0.2123 -179.5951 0.4616 -0.7351 179.5391 179.285 -0.4409 -0.728 179.2375 179.2258 -0.8087 -179.9217 -0.3503 0.1232 179.6945 0.2264 -179.8304 -179.6232 0.3201 -42.2041 140.6839 -165.5529 17.335 78.2468 -98.8652 -177.5191 2.1508 -0.4005 179.2695 177.3051 -2.8893 0.1543 179.9599 -0.4479 179.2861 179.6216 -0.6444 -179.0443 2.0774 0.8859 -177.9924 178.7313 0.363 0.3243 -178.0441 -178.9698 0.1116 -0.5607 178.5208 0.1699 178.5173 -179.5022 -1.1548 0.3078 -178.7609 -179.4989 1.4324 179.706 -0.2329 -0.0292 -179.9681 -0.4827 179.554 178.398 -1.5653 175.4321 -65.3093 55.9324 60.1418 179.4004 -59.3579 -63.6795 55.5791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.26209999999975 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1.411645 7.280049 2.473293 0.000000 9.041690 9.761621 9.514330 4.594213 4.269390 4.844197 4.481644 2.433368 2.450191 3.784199 2.412805 9.686026 4.161315 2.928301 4.409687 1.419142 7.168729 5.069202 5.440794 2.464765 6.476894 6.775397 0.000000 10.427166 11.171115 10.837012 3.624090 5.043405 4.987070 3.094033 3.713982 1.351938 4.218174 1.405681 11.055197 3.542782 4.345899 5.817676 2.449238 8.561332 6.397232 6.857120 2.792517 7.808204 8.193636 1.418379 0.000000 10.513200 11.528719 10.778366 5.636466 3.713474 2.844804 4.218649 3.766986 1.366296 2.508471 3.614219 10.866555 1.363723 5.003780 6.221714 2.500205 8.732746 6.439789 7.432558 1.457566 7.779027 8.628460 2.799954 2.333527 0.000000 12.677337 13.279919 13.093153 1.415642 7.541808 7.147035 1.244345 6.186027 2.937739 6.602150 1.403031 13.423970 5.056499 6.571471 8.067293 4.978848 10.815153 8.733923 8.972030 5.209849 10.130751 10.338785 3.766271 2.538891 4.303406 0.000000 14.627477 15.069751 15.070146 1.491147 9.982248 9.577958 2.786867 8.459673 5.369406 9.059545 3.629766 15.496903 7.362441 8.620863 10.091077 7.340752 12.791681 10.841378 10.853856 7.664578 12.203514 12.214140 6.030249 4.947000 6.734135 2.457731 0.000000 15.065295 15.553420 15.359940 2.490180 10.506790 10.026184 3.361533 9.054529 5.908930 9.561852 4.352507 16.042499 7.780587 9.236486 10.649018 7.933290 13.270017 11.254321 11.500605 8.199229 12.589030 12.810850 6.670545 5.580248 7.233276 3.221685 1.531106 0.000000 6.652294 7.125075 7.511204 6.946284 4.516668 6.193575 7.367490 2.130448 5.384818 4.901735 5.105074 7.237596 6.595618 1.110558 2.167231 2.912689 4.801068 3.454710 2.629220 4.268320 4.620080 4.035915 3.064121 4.428218 5.315724 6.487278 8.430485 9.204545 0.000000 6.603121 7.188398 7.127063 6.555327 4.595046 6.159025 7.013782 2.108697 5.096596 4.875091 4.726247 7.528837 6.414331 1.111556 2.155857 2.735661 4.763786 2.978413 3.113958 4.135423 4.254998 4.352019 2.743239 4.092813 5.108426 6.111623 8.032205 8.530715 1.781190 0.000000 6.587249 7.638944 7.027607 7.923908 1.735673 3.732673 7.509775 1.037011 4.780468 2.465511 5.717772 6.861577 4.992308 2.191471 2.640837 2.034755 4.836899 2.758617 3.847913 2.576600 3.998066 4.824984 3.331341 4.483571 4.019372 7.009024 9.347187 9.927283 2.852368 2.975069 0.000000 5.000126 6.180800 5.059387 9.039704 3.409105 5.365425 8.906647 2.687742 6.381049 4.269637 6.977809 5.735533 6.701813 2.770223 2.183063 3.756790 3.404579 1.095152 3.443177 4.433057 2.169556 3.934403 4.713629 5.927282 5.753496 8.292959 10.468905 10.791568 3.817990 3.046045 2.431574 0.000000 4.997752 5.094976 6.188773 9.023309 5.953685 7.991635 9.682007 3.997358 7.743528 6.713922 7.359482 5.632150 8.813755 2.743646 2.180848 5.121281 3.402803 3.443305 1.095999 6.392470 3.931251 2.169566 5.398060 6.777807 7.583044 8.732718 10.493232 11.245805 2.375051 3.280840 4.318279 4.350585 0.000000 2.937723 4.396929 2.612014 11.428488 5.303013 7.355814 11.418662 5.010485 8.897101 6.414149 9.429374 3.783517 9.060920 4.750350 3.460281 6.215699 2.173799 2.194215 3.929351 6.840607 1.094603 3.455205 7.163082 8.427442 8.206029 10.764755 12.869453 13.163224 5.599856 5.074700 4.583686 2.523891 5.025324 0.000000 2.934523 2.663769 4.415019 11.414504 7.211454 9.447187 12.033110 5.821728 9.920861 8.248777 9.715068 3.632558 10.719687 4.737229 3.461650 7.125876 2.173602 3.933201 2.195690 8.248950 3.455474 1.094322 7.631889 9.046506 9.579840 11.106680 12.887945 13.535177 4.740068 5.218116 5.812938 5.028223 2.525431 4.343011 0.000000 8.715136 9.275167 9.277371 4.538342 4.967948 5.832820 4.967311 2.696138 3.420156 4.692279 2.632143 9.479419 5.249713 2.596937 4.090023 2.185259 6.845609 4.949376 4.943217 3.467546 6.312869 6.308398 1.091769 2.182276 3.890023 4.031038 6.026260 6.702010 2.554308 2.196302 3.715604 4.785132 4.773993 7.093764 7.086822 0.000000 10.945369 11.425586 11.455430 2.227865 6.792669 7.032208 3.223218 4.881373 3.274000 6.157439 1.022322 11.780645 5.563315 4.907095 6.377911 3.961075 9.095367 7.190051 7.157562 4.743962 8.549199 8.521422 2.546843 2.080329 4.410088 2.040104 3.718377 4.474428 4.751468 4.353071 5.844004 6.922141 6.863201 9.278818 9.234400 2.317729 0.000000 2.383710 3.538735 2.745935 14.475450 7.589465 9.701004 14.480869 7.698751 11.840151 8.895242 12.440585 1.033297 11.790021 7.365314 5.912382 9.023307 3.485171 5.218097 5.572079 9.573625 3.969422 4.432263 10.065620 11.397480 11.026106 13.818658 15.957160 16.451458 7.822466 8.007360 7.087240 5.873499 6.422727 3.753919 4.571131 9.950706 12.256688 0.000000 2.366463 2.664988 3.440318 14.712793 8.490696 10.693922 14.943289 8.200750 12.438466 9.774449 12.783325 1.033590 12.623828 7.617077 6.151919 9.566061 3.643360 5.813211 5.418977 10.295133 4.633096 4.125917 10.467039 11.852643 11.746313 14.182291 16.203533 16.788864 7.869085 8.261048 7.729067 6.678519 6.059119 4.751665 3.841456 10.199742 12.486515 1.727398 0.000000 12.426738 13.504500 12.604647 6.164310 5.261417 3.569321 4.110101 5.785493 2.417865 3.941813 4.651177 12.708171 1.019940 7.040354 8.240565 4.536951 10.686685 8.372769 9.460020 3.371935 9.671974 10.637807 4.668659 3.767269 2.036761 4.749943 6.891492 7.264330 7.320512 7.105217 5.934552 7.606723 9.602949 10.002313 11.594811 5.724262 5.627508 12.792748 13.607999 0.000000 11.290111 12.484873 11.421399 7.461369 3.842516 1.832340 5.667946 5.073780 3.238055 2.565090 5.596776 11.409753 1.026130 6.489065 7.453691 4.102683 9.648892 7.400192 8.697971 2.660585 8.588674 9.742042 4.777169 4.383931 2.062737 6.065242 8.386776 8.789860 6.889533 6.760195 4.918508 6.607658 8.981675 8.828890 10.724387 5.864157 6.447720 11.405558 12.330201 1.812224 0.000000 14.941387 15.271696 15.462693 2.051343 10.674719 10.414338 3.775843 8.985982 6.212721 9.821666 4.269080 15.836257 8.279648 8.999328 10.450261 7.953629 13.120955 11.299227 11.091309 8.409530 12.636054 12.447922 6.590081 5.644041 7.574878 3.287199 1.101796 2.198020 8.704804 8.401550 9.914711 11.018803 10.638756 13.358960 13.046142 6.431378 4.135837 16.355596 16.492276 7.852855 9.298482 0.000000 15.123914 15.627314 15.583825 2.118303 10.010343 9.401144 2.457168 8.704069 5.258792 9.003306 3.895246 15.888076 7.057889 9.010726 10.514162 7.505201 13.263524 11.255493 11.310856 7.652885 12.644338 12.693951 6.282108 5.071550 6.590653 2.568906 1.104325 2.188679 8.797264 8.529080 9.528403 10.848433 10.950419 13.303356 13.386274 6.427087 4.204663 16.323354 16.608533 6.483675 8.079731 1.808155 0.000000 16.163055 16.633620 16.455831 3.442799 11.547847 10.972835 4.163183 10.142616 6.872322 10.567693 5.399710 17.144733 8.642828 10.331228 11.748417 9.003593 14.370017 12.360214 12.583907 9.218736 13.694029 13.897209 7.747735 6.622858 8.189829 4.193785 2.169805 1.105902 10.274581 9.629453 11.007824 11.893213 12.305321 14.264699 14.607073 7.785022 5.530867 17.556885 17.886425 8.047117 9.652022 2.539073 2.549944 0.000000 14.876159 15.473086 15.087149 2.798388 9.977017 9.339428 2.891916 8.736400 5.353582 8.971685 4.179612 15.819364 7.045728 9.066482 10.468671 7.555253 13.082772 10.960012 11.428383 7.663975 12.302569 12.724842 6.401480 5.225016 6.616098 3.031771 2.181136 1.102950 9.140197 8.385588 9.545387 10.404479 11.266101 12.808949 13.515094 6.591124 4.510030 16.164839 16.611336 6.484565 8.035324 3.110298 2.513241 1.788354 0.000000 14.644398 15.070728 14.911736 2.728134 10.599772 10.317391 4.048767 8.974132 6.255619 9.750169 4.494289 15.723180 8.232474 9.013104 10.360822 7.958406 12.892771 10.956600 11.171400 8.377753 12.245271 12.438341 6.663024 5.743312 7.557815 3.631825 2.184574 1.103724 9.015076 8.210845 9.887484 10.531045 10.928218 12.815404 13.139816 6.555698 4.411000 16.151357 16.452571 7.820086 9.222154 2.552640 3.106902 1.789890 1.796813 0.000000 0.2919272 0.0501510 0.0441469 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= 288 289 290 292 293 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 21736 NPrTT= 111326 LenC2= 15260 LenP2D= 46076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.19D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 291 291 291 292 294 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1757.37843155554 -1756.77423442844 0.604197127105 -1755.15539441611 1.618840012326 -1757.95175501616 -2.796360600050 -1758.15812180692 -0.206366790761 -1758.22881798314 -0.070696176223 -1758.25731666349 -0.028498680345 -1758.27406362341 -0.016746959924 -1758.27673409487 -0.002670471460 -1758.27700784609 -0.000273751219 -1758.27702112993 -0.000013283838 -1758.27715916908 -0.000138039153 -1758.27716460341 -0.000005434325 -1758.27716197485 0.000002628556 -1758.27716911439 -0.000007139537 -1758.27716954627 -0.000000431877 -1758.27716958805 -0.000000041781 -1758.27716959201 -0.000000003959 -1758.27716959214 -0.000000000135 -1758.27716959224 -0.000000000103 -1758.27716959 20 1.753477672739e+03 -9.426263107218e+03 3.264136663787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337458 IEndB= 337458 NGot= 402653184 MDV= 402437667 LenX= 402437667 LenY= 402332250 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. -1.45590586e+00 -9.51168943e-01 7.63292157e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 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 1 1 -0.055357145 0.097204725 0.028167145 0.075249788 -0.098714241 0.135532779 0.037801805 -0.032353084 -0.178024633 0.010694567 -0.013281463 0.005076994 0.098499569 -0.011735904 0.004514627 -0.038974577 0.086405951 -0.021048440 -0.038430608 0.055088279 -0.015499613 0.020118084 -0.013288378 0.001172200 0.006095013 0.001066927 -0.000023828 -0.043240580 -0.056496048 0.012727415 0.001324714 0.011392229 -0.002502852 0.013903886 0.044117340 0.007729349 -0.002035070 0.013340293 -0.003203723 -0.012282939 0.001134728 0.001386920 -0.013611062 -0.002393779 0.005684724 0.009083478 0.011027365 -0.002356638 -0.057461986 -0.001256466 0.007409169 0.000078644 0.001110436 -0.004291574 0.001285240 -0.000886033 0.001308467 -0.020177191 -0.015956215 0.003558815 0.004624335 0.004507843 -0.016115004 0.010128917 -0.002913603 0.014559484 -0.001485431 -0.000521133 0.000025651 -0.007184488 0.006339088 -0.001997635 -0.008225797 -0.007420981 0.001452778 0.049491956 -0.045932221 0.014536831 0.001103985 -0.006731660 0.009311925 -0.005249285 0.002992193 -0.010946484 0.002907266 0.000307543 -0.004229907 0.000803976 0.004769478 0.002167727 -0.014933139 -0.002049285 0.000096356 -0.001849682 0.000227030 -0.002110452 -0.002013571 -0.000782979 0.002921316 0.001219210 -0.000855948 0.001148408 0.001003277 -0.000005617 -0.001695370 0.003060631 -0.006231627 0.001961190 -0.005968718 0.004889255 -0.001277127 -0.005624526 -0.001645581 -0.012468752 -0.002199585 -0.006975540 0.011735653 -0.004483925 -0.008599371 0.001861907 0.005928646 -0.005095574 0.001322743 -0.008030439 0.002323236 -0.001824458 -0.002802625 -0.001268908 -0.000734735 -0.005353356 -0.002103621 0.001334565 -0.000245041 0.001890039 0.001266736 0.002813777 -0.004638719 0.000379352 0.178024633 0.030174749 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1758.36760127701 -1758.36770869532 -0.000107418315 -1758.36766897334 0.000039721979 -1758.36771185254 -0.000042879195 -1758.36795625613 -0.000244403591 -1758.36795770711 -0.000001450981 -1758.36794155653 0.000016150579 -1758.36796183575 -0.000020279224 -1758.36796361696 -0.000001781205 -1758.36796364062 -0.000000023663 -1758.36796364287 -0.000000002250 -1758.36796364319 -0.000000000319 -1758.36796364327 -0.000000000077 -1758.36796364 13 1.751258915820e+03 -9.319301102071e+03 3.212279917560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337458 IEndB= 337458 NGot= 402653184 MDV= 402437667 LenX= 402437667 LenY= 402332250 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. (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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-0.094934 -0.089300 -0.076330 -0.057830 -0.044731 -0.029279 -0.013120 -0.005715 0.002248 0.033660 0.043265 0.048971 0.056117 0.064349 0.069782 0.074353 0.075290 0.084022 0.087679 0.088382 0.097274 0.104143 0.114258 0.116895 0.119261 0.121519 0.126899 0.133804 0.142793 0.147711 0.150153 0.158340 0.159444 0.161594 0.175852 0.180425 0.183409 0.186715 0.189515 0.197270 0.199020 0.215478 0.224094 0.228671 0.234921 0.240198 0.244832 0.250768 0.254153 0.256813 0.258971 0.262932 0.267945 0.272461 0.283120 0.288127 0.295373 0.301881 0.304691 0.305392 0.311301 0.314466 0.319547 0.324607 0.333361 0.337728 0.342257 0.348788 0.353614 0.365000 0.367441 0.368358 0.372834 0.375036 0.380523 0.384010 0.389594 0.393264 0.396438 0.401076 0.409266 0.414226 0.417361 0.425009 0.430393 0.437953 0.448763 0.454902 0.470799 0.475127 0.486269 0.488097 0.495615 0.504606 0.514276 0.522657 0.536726 0.539900 0.544290 0.553349 0.557969 0.564614 0.568915 0.577634 0.587858 0.591986 0.597348 0.605281 0.615679 0.619357 0.638710 0.642497 0.660721 0.669116 0.684003 0.690183 0.694679 0.704121 0.712278 0.726571 0.737021 0.755515 0.756299 0.769638 0.780593 0.782914 0.787599 0.788360 0.791284 0.803916 0.805926 0.828165 0.835719 0.841124 0.861850 0.876657 0.879521 0.896582 0.899641 0.913220 0.916491 0.925764 0.929618 0.934884 0.958338 0.965122 0.983487 0.988476 0.995904 1.005887 1.013586 1.021444 1.031282 1.041806 1.055412 1.067916 1.071291 1.083453 1.092288 1.103931 1.107199 1.117412 1.153304 1.168108 1.184413 1.198458 1.213455 1.224252 1.270628 1.320019 1.328238 1.346474 1.386270 1.390926 1.413183 1.427894 1.478635 1.517296 1.519851 1.563225 1.596570 1.660149 1.709566 1.745716 5.027799 5.046263 5.088541 7.349808 22.263404 22.300692 22.369393 22.480388 22.495351 22.516068 22.539834 22.564383 22.580379 22.606306 22.627205 22.659502 22.683956 22.719756 22.748773 31.359922 31.371066 31.450291 31.493715 31.525112 31.565661 41.420035 41.431365 41.466293 41.502763 41.524279 41.558488 191.589649 121.098345 29.116403 29.117115 29.117111 29.118871 29.118985 29.116976 22.047485 22.043930 22.044405 22.047597 22.044452 22.044510 15.959292 15.956660 15.956422 15.956617 15.953803 15.957317 15.953188 15.959861 15.955114 15.954330 15.954378 15.954625 15.954312 15.952836 15.956852 18.407728 17.470058 17.476107 17.477390 2.439625 2.409524 2.555062 2.761497 2.693520 1.927902 1.942193 2.840267 2.013498 1.967993 2.054879 1.613089 1.910812 1.807799 1.767355 1.628645 1.659438 1.861961 1.904007 2.248830 1.850346 1.509258 1.784342 1.616345 1.664156 1.635335 1.519687 1.493962 1.567577 1.900870 1.721447 1.451118 1.802584 1.469108 1.601824 2.038261 1.974276 1.591543 1.720937 1.428036 1.439748 1.361113 1.704295 1.457846 1.635719 1.505633 1.998790 2.135138 1.750446 1.731093 1.422761 1.096708 1.509597 1.443099 1.371489 1.396412 1.338702 1.539787 1.633590 1.969559 1.325494 1.216404 2.310248 2.169857 2.351168 2.300619 2.230684 2.240331 2.339754 1.874329 2.117518 2.433725 1.784479 2.287742 1.613603 2.484258 2.452140 2.674957 1.395282 2.124945 1.806487 2.665174 2.805360 2.350934 2.773724 1.692923 2.297887 1.296908 1.859320 2.702731 1.616276 1.464117 1.538495 1.855239 1.605747 1.611032 1.175836 1.456712 2.247307 1.437105 2.154629 1.832450 1.458243 1.523324 1.723798 1.399569 0.945694 1.575071 1.232347 1.758934 1.739979 1.610273 1.825523 1.127313 1.433847 1.653640 1.917791 2.045891 1.210322 1.772932 1.379315 1.499680 1.377303 1.625637 1.972829 1.576704 1.767405 1.387493 1.450843 1.836386 1.623780 1.863973 1.737002 1.844857 1.636114 1.584099 1.686975 1.861198 1.932756 2.014359 1.890761 2.080121 1.915613 2.068425 1.752384 1.744490 1.890624 2.091719 2.285435 2.276265 1.878308 1.843423 1.923840 2.107955 2.185535 1.908994 1.903082 1.947392 2.088788 2.385841 2.306899 2.100275 2.087102 1.859541 2.557232 1.918432 2.335315 2.388001 2.213786 2.075830 2.238646 2.542573 2.631960 2.943195 2.462522 2.525915 2.308398 2.723169 2.329035 2.414384 3.122707 2.322547 3.019517 2.348021 2.288351 2.132353 2.654069 2.299489 2.230840 2.331457 2.444077 2.563841 2.575635 2.459158 2.523911 2.460607 2.517813 2.409139 2.577874 2.451984 2.589846 2.663120 2.681913 2.622916 2.524040 2.609554 2.670225 2.585439 2.572647 2.859854 2.765699 2.848411 2.709023 2.883787 2.869672 2.826007 2.544348 2.711783 2.706107 2.901357 2.928455 3.313970 3.004410 2.814488 2.809351 2.872864 2.905427 3.042313 2.887985 2.855871 2.888866 2.850135 2.555388 2.578987 2.833868 3.347297 2.746000 2.944824 2.854300 2.637057 2.925555 2.762862 2.891399 2.790377 3.219950 3.229478 2.962648 3.043375 3.229671 4.570035 3.937174 3.110436 3.898904 3.946719 4.587002 3.963643 4.910524 5.075807 5.249379 5.347981 13.820770 13.871445 13.880596 29.741939 57.410556 57.408978 57.396200 57.406325 57.411648 57.409410 57.407752 57.404527 57.404124 57.380672 57.387058 57.394893 57.396760 57.389001 57.383742 80.065231 80.077953 80.070611 80.072418 80.071098 80.072294 105.855963 105.853882 105.851354 105.847788 105.844123 105.838922 495.374794 1.751258915820D+03 PT16928S Fri Mar 2 05:17:09 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O O O N N N N N N C C C 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 H H 1.131845 -0.562820 -0.559238 -0.308053 -0.261502 -0.250659 -0.167510 -0.439274 -0.063643 0.060569 -0.468600 -0.817802 -0.620432 -0.507694 0.462256 0.455184 -0.101698 -0.357187 -0.428464 0.022978 -0.226790 -0.222543 -0.521571 0.239248 0.092842 0.271857 -0.253054 -0.686192 0.237671 0.228186 0.383043 0.268663 0.253751 0.279021 0.279436 0.249482 0.338612 0.349947 0.350269 0.336554 0.371413 0.219464 0.229362 0.223772 0.262140 0.227161 0.00000 -18.77511 -18.76401 -14.20654 -14.06515 -14.04470 -14.03885 -14.02942 -14.00455 -10.06380 -10.01652 -10.01284 -9.99904 -9.97983 -9.97353 -9.97335 -9.96396 -9.95764 -9.94953 -9.94872 -9.94491 -9.94263 -9.92654 -9.89922 -7.90847 -5.92809 -5.92709 -5.92549 -1.09400 -1.02066 -0.98908 -0.94109 -0.93855 -0.92646 -0.89505 -0.89285 -0.88578 -0.83037 -0.82752 -0.82297 -0.78209 -0.74747 -0.72608 -0.71707 -0.70586 -0.68225 -0.66000 -0.63280 -0.61422 -0.59464 -0.58896 -0.58137 -0.56175 -0.54559 -0.53938 -0.51539 -0.50543 -0.49804 -0.48963 -0.48566 -0.47283 -0.46604 -0.46190 -0.46025 -0.45429 -0.45061 -0.44277 -0.43478 -0.43295 -0.42268 -0.42119 -0.41768 -0.41400 -0.41020 -0.39962 -0.39688 -0.39343 -0.38592 -0.37170 -0.36315 -0.35558 -0.35524 -0.34386 -0.33674 -0.33260 -0.32281 -0.30705 -0.28127 -0.27006 -0.26579 -0.26164 -0.26102 -0.26057 -0.25961 -0.25324 -0.25183 -0.24989 -0.24328 -0.23910 -0.23803 -0.22589 -0.21983 -0.20766 -0.12644 -0.09493 -0.08930 -0.07633 -0.05783 -0.04473 -0.02928 -0.01312 -0.00572 0.00225 0.03366 0.04326 0.04897 0.05612 0.06435 0.06978 0.07435 0.07529 0.08402 0.08768 0.08838 0.09727 0.10414 0.11426 0.11689 0.11926 0.12152 0.12690 0.13380 0.14279 0.14771 0.15015 0.15834 0.15944 0.16159 0.17585 0.18043 0.18341 0.18672 0.18951 0.19727 0.19902 0.21548 0.22409 0.22867 0.23492 0.24020 0.24483 0.25077 0.25415 0.25681 0.25897 0.26293 0.26795 0.27246 0.28312 0.28813 0.29537 0.30188 0.30469 0.30539 0.31130 0.31447 0.31955 0.32461 0.33336 0.33773 0.34226 0.34879 0.35361 0.36500 0.36744 0.36836 0.37283 0.37504 0.38052 0.38401 0.38959 0.39326 0.39644 0.40108 0.40927 0.41423 0.41736 0.42501 0.43039 0.43795 0.44876 0.45490 0.47080 0.47513 0.48627 0.48810 0.49562 0.50461 0.51428 0.52266 0.53673 0.53990 0.54429 0.55335 0.55797 0.56461 0.56891 0.57763 0.58786 0.59199 0.59735 0.60528 0.61568 0.61936 0.63871 0.64250 0.66072 0.66912 0.68400 0.69018 0.69468 0.70412 0.71228 0.72657 0.73702 0.75551 0.75630 0.76964 0.78059 0.78291 0.78760 0.78836 0.79128 0.80392 0.80593 0.82816 0.83572 0.84112 0.86185 0.87666 0.87952 0.89658 0.89964 0.91322 0.91649 0.92576 0.92962 0.93488 0.95834 0.96512 0.98349 0.98848 0.99590 1.00589 1.01359 1.02144 1.03128 1.04181 1.05541 1.06792 1.07129 1.08345 1.09229 1.10393 1.10720 1.11741 1.15330 1.16811 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92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74105 1.22736 0.97788 1.00502 1.14676 0.58430 1.79826 1.79581 1.79652 0.20929 0.20940 0.20809 0.71277 0.68336 0.70467 0.51915 0.41462 0.31777 1.13287 0.85890 0.97995 1.01568 1.19333 0.97540 1.09182 0.48478 0.36320 0.44389 1.13287 0.85889 0.98042 1.01354 1.24138 1.19991 0.81849 0.50667 0.50005 0.28246 1.13239 0.85933 0.94750 0.89740 1.07004 1.07955 1.26731 0.29733 0.29394 0.47769 1.13271 0.85892 0.97911 0.94825 0.85617 1.32180 1.12517 0.19220 0.45032 0.42113 1.13271 0.85892 0.98119 0.94399 1.27431 0.95082 1.07648 0.40422 0.25584 0.39401 1.13255 0.85913 0.98036 0.84474 1.17790 1.14800 1.05138 0.31530 0.32043 0.37555 1.15910 0.83111 0.81778 0.75413 0.97018 1.00210 1.14723 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23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O O O N N N N N N C C C 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 H H 0.947922 -0.539821 -0.534702 -0.322495 -0.285780 -0.272504 -0.205336 -0.429425 -0.038535 0.032543 -0.445013 -0.716368 -0.615663 -0.502230 0.471026 0.456282 -0.041395 -0.375751 -0.418512 0.066388 -0.236235 -0.232199 -0.518647 0.236160 0.091806 0.270821 -0.252968 -0.660434 0.242169 0.236772 0.371109 0.271496 0.246876 0.288842 0.285298 0.242306 0.341006 0.332924 0.341361 0.341539 0.372739 0.224043 0.237755 0.218645 0.251288 0.224896 0.00000 -1.46171512e+00 -1.23013889e+00 1.22081244e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7153 -3.1267 3.1030 5.7627 -180.2739 -179.3469 -172.0160 34.2625 13.9814 -6.2430 -3.0617 -2.1346 5.1963 34.2625 13.9814 -6.2430 -366.4312 -3.1368 62.0037 -196.4575 147.9993 136.2873 -78.7183 11.9979 25.8831 -9.0665 -23668.1008 -4014.3543 -772.6610 2857.6883 1015.7182 74.9474 320.5200 294.5802 253.5168 -4528.6124 -4457.5414 -751.6889 -168.2537 86.5980 3.3300 0 -1758.3679636 9.775E-9 3.177E-5 -2.2762717,-1.5870505,3.8633222,25.4733583,10.394814,-4.6415314 C01 [X(C15H18N6O6S1)] -1.4617151 -1.2301389 1.2208124 @ 0.000194528 -0.000091728 -0.000077849 -0.000047864 0.000084618 -0.000058441 -0.000021292 -0.000015893 0.000114381 0.000025499 0.000003684 0.000008265 0.000066048 0.000009198 -0.000007751 0.000015279 0.000029900 -0.000014976 0.000015635 0.000003987 0.000006556 0.000007358 -0.000025401 0.000014182 0.000019018 0.000023394 -0.000016704 -0.000062209 -0.000017116 0.000007193 0.000038686 0.000033341 -0.000030839 -0.000064758 0.000002911 0.000028549 -0.000001860 0.000001392 -0.000003733 -0.000010872 -0.000009430 -0.000001818 -0.000014732 -0.000009405 0.000016809 0.000016256 0.000006089 0.000001264 -0.000139683 0.000004567 0.000031698 0.000005952 -0.000006112 -0.000009039 -0.000000623 0.000006730 -0.000007179 0.000010181 0.000008108 -0.000008360 0.000005104 0.000003413 -0.000014446 0.000015296 -0.000007581 0.000005095 -0.000001831 0.000000376 -0.000018261 -0.000019112 -0.000006666 0.000058656 -0.000050139 -0.000034803 0.000006392 -0.000041175 -0.000020036 -0.000026849 -0.000005773 -0.000003620 0.000012878 0.000006244 -0.000004423 -0.000003883 0.000004139 0.000004506 -0.000003525 0.000002546 0.000010695 0.000002230 -0.000008023 0.000001872 -0.000003968 -0.000000850 0.000002254 0.000000698 -0.000002735 0.000001668 0.000006916 0.000001967 -0.000000869 0.000001433 -0.000000013 0.000003393 0.000003690 0.000005785 -0.000006385 0.000002277 -0.000010097 -0.000002569 0.000001402 0.000025313 0.000019838 -0.000030857 0.000040270 -0.000010118 0.000013963 -0.000002910 -0.000003210 -0.000005909 0.000002452 -0.000002226 -0.000005042 -0.000010591 0.000007401 0.000001203 -0.000002631 -0.000000134 0.000002523 -0.000005441 0.000002604 0.000002238 -0.000000061 0.000004773 -0.000002768 0.000001719 -0.000002990 0.000001706 392.26209999999975 AuxInfo=1/0/N:28,27,18,19,21,22,23,14,15,17,16,24,20,25,26,13,12,8,9,11,10,7,5,6,2,3,4,1/E:(3,4)(5,6)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1,23.1,24.1,25.1,26.1/rA:46SO1O1OO1O1O1NN2NNNNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s5s6;;s1;;s8;s14;s8;s1;s15;s15;s10s16;s17s18;s17s19;s16;s9s11s23;s9s13s20;s4s7s11;s4;s27;s14;s14;s8;s18;s19;s21;s22;s23;s11;s12;s12;s13;s13;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000267798 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C15H18N6O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 392.26209999999975 0 1 AuxInfo=1/0/N:28,27,18,19,21,22,23,14,15,17,16,24,20,25,26,13,12,8,9,11,10,7,5,6,2,3,4,1/E:(3,4)(5,6)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1,23.1,24.1,25.1,26.1/rA:46SO1O1OO1O1O1NN2NNNNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s5s6;;s1;;s8;s14;s8;s1;s15;s15;s10s16;s17s18;s17s19;s16;s9s11s23;s9s13s20;s4s7s11;s4;s27;s14;s14;s8;s18;s19;s21;s22;s23;s11;s12;s12;s13;s13;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11004.inp" -scrdir="/scratch/" chk=000267798-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 000267798 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 32 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 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 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000204 0.000049 0.079284 0.025323 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.961651e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2597.3942677154 324 756 324 107 107 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.26209999999975 AuxInfo=1/0/N:28,27,18,19,21,22,23,14,15,17,16,24,20,25,26,13,12,8,9,11,10,7,5,6,2,3,4,1/E:(3,4)(5,6)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1,23.1,24.1,25.1,26.1/rA:46SO1O1OO1O1O1NN2NNNNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s5s6;;s1;;s8;s14;s8;s1;s15;s15;s10s16;s17s18;s17s19;s16;s9s11s23;s9s13s20;s4s7s11;s4;s27;s14;s14;s8;s18;s19;s21;s22;s23;s11;s12;s12;s13;s13;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628758 0.000000 1.629237 2.869971 0.000000 13.151567 13.603987 13.620883 0.000000 7.558572 8.801211 7.803001 8.660432 0.000000 9.779495 11.054012 9.898788 8.464353 2.269798 0.000000 13.482167 14.182583 13.838149 2.359340 7.773377 7.008134 0.000000 6.905197 7.804505 7.398935 7.011595 2.581890 4.222587 6.799239 0.000000 11.093644 11.975418 11.414020 4.283387 4.859348 4.211001 2.923700 4.250609 0.000000 8.756732 9.954018 8.972873 7.822510 1.321175 1.311757 6.687738 2.911257 3.768457 0.000000 11.285026 11.887631 11.734258 2.240971 6.421950 6.362799 2.398459 4.845984 2.367244 5.623852 0.000000 1.838797 2.755005 2.811804 14.007984 7.570913 9.764513 14.148664 7.375753 11.594066 8.858894 12.030737 0.000000 11.479205 12.587796 11.661352 6.459613 4.244685 2.604280 4.642514 4.934626 2.300461 2.924124 4.666690 11.719305 0.000000 6.193726 6.854878 6.850288 7.132414 3.912900 5.685346 7.392831 1.464698 5.207557 4.373766 5.170097 6.883371 6.260231 0.000000 4.671136 5.392811 5.380665 8.603535 4.257309 6.349714 8.878566 2.472745 6.593301 5.080690 6.667198 5.409997 7.382456 1.523863 0.000000 8.251535 9.144384 8.672961 5.943214 2.855333 3.715530 5.490518 1.371430 2.879254 2.518496 3.714280 8.732840 3.771562 2.503945 3.773225 0.000000 1.883202 2.843727 2.832982 11.310440 6.003598 8.242874 11.621207 5.063684 9.257652 7.128452 9.419566 2.914541 9.760846 4.311199 2.788120 6.410696 0.000000 4.143014 5.212851 4.475593 9.377201 4.002330 6.125994 9.443952 2.944079 6.991784 4.966886 7.366836 4.929129 7.465172 2.558993 1.418745 4.209777 2.409308 0.000000 4.140110 4.501077 5.211819 9.367605 5.429109 7.571912 9.864733 3.689720 7.729412 6.311073 7.573098 4.862973 8.615355 2.543568 1.417175 4.956025 2.406714 2.449250 0.000000 9.101431 10.147969 9.399324 6.403776 2.383574 2.379457 5.390146 2.466952 2.477289 1.426564 4.198118 9.412705 2.474625 3.840844 4.913361 1.462212 7.338584 5.078690 6.145622 0.000000 2.830757 4.083676 3.083469 10.739059 5.011962 7.177269 10.849682 4.315822 8.385289 6.111431 8.762017 3.724966 8.739515 3.857550 2.458953 5.602250 1.402919 1.411421 2.835257 6.393384 0.000000 2.828231 3.114054 4.088284 10.730150 6.224894 8.459440 11.221729 4.862363 9.016606 7.259359 8.937992 3.640003 9.751633 3.848793 2.460490 6.189792 1.402357 2.839291 1.411645 7.280049 2.473294 0.000000 9.041690 9.761621 9.514330 4.594213 4.269391 4.844197 4.481644 2.433368 2.450191 3.784199 2.412805 9.686025 4.161315 2.928301 4.409687 1.419142 7.168729 5.069202 5.440794 2.464765 6.476894 6.775396 0.000000 10.427166 11.171116 10.837012 3.624090 5.043405 4.987069 3.094033 3.713982 1.351937 4.218173 1.405681 11.055196 3.542781 4.345899 5.817676 2.449238 8.561332 6.397231 6.857120 2.792517 7.808204 8.193636 1.418380 0.000000 10.513200 11.528720 10.778367 5.636466 3.713474 2.844804 4.218649 3.766986 1.366296 2.508471 3.614219 10.866555 1.363722 5.003781 6.221714 2.500205 8.732747 6.439790 7.432558 1.457567 7.779028 8.628460 2.799955 2.333527 0.000000 12.677338 13.279919 13.093153 1.415643 7.541809 7.147034 1.244344 6.186027 2.937739 6.602150 1.403031 13.423970 5.056498 6.571472 8.067293 4.978848 10.815153 8.733923 8.972030 5.209850 10.130752 10.338786 3.766271 2.538891 4.303405 0.000000 14.627477 15.069750 15.070146 1.491147 9.982248 9.577958 2.786866 8.459673 5.369406 9.059545 3.629766 15.496903 7.362441 8.620863 10.091077 7.340752 12.791681 10.841378 10.853856 7.664578 12.203514 12.214140 6.030249 4.947000 6.734135 2.457731 0.000000 15.065296 15.553420 15.359941 2.490180 10.506790 10.026184 3.361532 9.054529 5.908930 9.561851 4.352507 16.042499 7.780587 9.236487 10.649019 7.933290 13.270018 11.254321 11.500605 8.199229 12.589031 12.810851 6.670546 5.580248 7.233275 3.221685 1.531106 0.000000 6.652294 7.125075 7.511204 6.946284 4.516668 6.193575 7.367490 2.130447 5.384818 4.901735 5.105074 7.237596 6.595618 1.110557 2.167232 2.912689 4.801068 3.454710 2.629220 4.268319 4.620081 4.035915 3.064121 4.428218 5.315724 6.487278 8.430485 9.204545 0.000000 6.603121 7.188398 7.127063 6.555327 4.595047 6.159025 7.013782 2.108698 5.096596 4.875091 4.726247 7.528836 6.414331 1.111556 2.155858 2.735662 4.763787 2.978413 3.113958 4.135423 4.254998 4.352019 2.743239 4.092813 5.108427 6.111624 8.032205 8.530715 1.781190 0.000000 6.587249 7.638945 7.027608 7.923908 1.735673 3.732673 7.509775 1.037012 4.780468 2.465511 5.717771 6.861577 4.992307 2.191471 2.640838 2.034755 4.836899 2.758617 3.847913 2.576600 3.998066 4.824985 3.331341 4.483571 4.019373 7.009025 9.347187 9.927283 2.852368 2.975070 0.000000 5.000126 6.180801 5.059387 9.039704 3.409105 5.365425 8.906647 2.687741 6.381049 4.269637 6.977809 5.735533 6.701812 2.770223 2.183063 3.756790 3.404579 1.095151 3.443177 4.433057 2.169556 3.934403 4.713628 5.927281 5.753496 8.292959 10.468904 10.791567 3.817990 3.046045 2.431574 0.000000 4.997752 5.094976 6.188773 9.023310 5.953686 7.991635 9.682007 3.997358 7.743528 6.713922 7.359482 5.632149 8.813755 2.743646 2.180848 5.121281 3.402804 3.443305 1.095999 6.392470 3.931251 2.169566 5.398060 6.777808 7.583044 8.732719 10.493232 11.245806 2.375052 3.280840 4.318279 4.350585 0.000000 2.937724 4.396930 2.612015 11.428489 5.303013 7.355814 11.418662 5.010485 8.897101 6.414149 9.429374 3.783517 9.060920 4.750350 3.460281 6.215700 2.173799 2.194215 3.929352 6.840607 1.094603 3.455205 7.163082 8.427442 8.206029 10.764755 12.869453 13.163224 5.599856 5.074700 4.583687 2.523891 5.025324 0.000000 2.934523 2.663769 4.415019 11.414503 7.211454 9.447187 12.033109 5.821727 9.920861 8.248777 9.715067 3.632557 10.719686 4.737228 3.461649 7.125876 2.173602 3.933200 2.195690 8.248949 3.455474 1.094321 7.631888 9.046505 9.579840 11.106680 12.887945 13.535177 4.740068 5.218116 5.812938 5.028222 2.525431 4.343010 0.000000 8.715137 9.275168 9.277372 4.538343 4.967948 5.832819 4.967311 2.696138 3.420156 4.692279 2.632143 9.479418 5.249712 2.596937 4.090023 2.185259 6.845610 4.949376 4.943217 3.467546 6.312869 6.308398 1.091768 2.182276 3.890023 4.031038 6.026259 6.702010 2.554308 2.196302 3.715604 4.785132 4.773993 7.093764 7.086822 0.000000 10.945369 11.425586 11.455430 2.227865 6.792669 7.032208 3.223218 4.881373 3.274000 6.157439 1.022322 11.780644 5.563314 4.907095 6.377911 3.961075 9.095367 7.190051 7.157562 4.743962 8.549199 8.521422 2.546843 2.080330 4.410088 2.040105 3.718377 4.474429 4.751468 4.353072 5.844004 6.922141 6.863201 9.278818 9.234399 2.317729 0.000000 2.383710 3.538735 2.745935 14.475450 7.589465 9.701004 14.480869 7.698750 11.840151 8.895242 12.440585 1.033297 11.790021 7.365313 5.912381 9.023307 3.485171 5.218097 5.572079 9.573625 3.969422 4.432263 10.065620 11.397480 11.026106 13.818659 15.957160 16.451458 7.822466 8.007360 7.087240 5.873499 6.422727 3.753919 4.571131 9.950706 12.256688 0.000000 2.366463 2.664988 3.440318 14.712793 8.490697 10.693923 14.943290 8.200751 12.438467 9.774449 12.783325 1.033591 12.623828 7.617077 6.151920 9.566061 3.643360 5.813211 5.418977 10.295134 4.633097 4.125917 10.467039 11.852643 11.746314 14.182292 16.203533 16.788865 7.869086 8.261048 7.729068 6.678520 6.059120 4.751666 3.841456 10.199743 12.486515 1.727399 0.000000 12.426739 13.504501 12.604648 6.164310 5.261418 3.569321 4.110101 5.785494 2.417865 3.941813 4.651177 12.708171 1.019941 7.040355 8.240566 4.536951 10.686685 8.372769 9.460021 3.371936 9.671975 10.637808 4.668659 3.767268 2.036761 4.749943 6.891492 7.264329 7.320512 7.105218 5.934552 7.606724 9.602950 10.002313 11.594810 5.724262 5.627508 12.792748 13.608000 0.000000 11.290111 12.484873 11.421400 7.461369 3.842516 1.832341 5.667946 5.073781 3.238055 2.565090 5.596776 11.409753 1.026130 6.489065 7.453691 4.102683 9.648893 7.400192 8.697971 2.660585 8.588674 9.742042 4.777169 4.383931 2.062737 6.065241 8.386775 8.789860 6.889533 6.760195 4.918508 6.607658 8.981675 8.828890 10.724387 5.864157 6.447720 11.405558 12.330202 1.812224 0.000000 14.941387 15.271696 15.462693 2.051344 10.674720 10.414338 3.775843 8.985982 6.212721 9.821666 4.269080 15.836257 8.279648 8.999329 10.450261 7.953629 13.120956 11.299228 11.091310 8.409531 12.636054 12.447922 6.590082 5.644042 7.574878 3.287199 1.101796 2.198020 8.704804 8.401550 9.914712 11.018803 10.638756 13.358960 13.046142 6.431378 4.135838 16.355596 16.492277 7.852856 9.298482 0.000000 15.123914 15.627314 15.583825 2.118303 10.010343 9.401144 2.457168 8.704069 5.258792 9.003306 3.895246 15.888075 7.057889 9.010726 10.514162 7.505201 13.263524 11.255493 11.310855 7.652885 12.644338 12.693951 6.282108 5.071550 6.590653 2.568906 1.104325 2.188679 8.797263 8.529080 9.528403 10.848432 10.950419 13.303356 13.386273 6.427087 4.204663 16.323354 16.608533 6.483675 8.079731 1.808155 0.000000 16.163055 16.633621 16.455831 3.442799 11.547848 10.972835 4.163183 10.142616 6.872322 10.567693 5.399711 17.144733 8.642829 10.331229 11.748417 9.003593 14.370018 12.360214 12.583907 9.218736 13.694029 13.897209 7.747735 6.622859 8.189829 4.193786 2.169805 1.105903 10.274581 9.629453 11.007824 11.893213 12.305322 14.264699 14.607073 7.785022 5.530868 17.556886 17.886425 8.047118 9.652022 2.539073 2.549944 0.000000 14.876159 15.473086 15.087149 2.798388 9.977017 9.339428 2.891916 8.736400 5.353582 8.971685 4.179612 15.819363 7.045728 9.066482 10.468671 7.555253 13.082772 10.960011 11.428383 7.663975 12.302569 12.724842 6.401481 5.225016 6.616098 3.031771 2.181136 1.102950 9.140197 8.385588 9.545387 10.404479 11.266101 12.808949 13.515094 6.591124 4.510030 16.164839 16.611337 6.484565 8.035324 3.110297 2.513242 1.788354 0.000000 14.644399 15.070728 14.911736 2.728134 10.599772 10.317391 4.048767 8.974131 6.255618 9.750169 4.494289 15.723179 8.232474 9.013104 10.360822 7.958407 12.892771 10.956600 11.171400 8.377754 12.245271 12.438341 6.663024 5.743313 7.557815 3.631825 2.184574 1.103725 9.015076 8.210845 9.887484 10.531045 10.928218 12.815404 13.139815 6.555698 4.411000 16.151357 16.452572 7.820087 9.222154 2.552639 3.106902 1.789891 1.796813 0.000000 C15H18N6O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.26209999999975 AuxInfo=1/0/N:28,27,18,19,21,22,23,14,15,17,16,24,20,25,26,13,12,8,9,11,10,7,5,6,2,3,4,1/E:(3,4)(5,6)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1,23.1,24.1,25.1,26.1/rA:46SO1O1OO1O1O1NN2NNNNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s5s6;;s1;;s8;s14;s8;s1;s15;s15;s10s16;s17s18;s17s19;s16;s9s11s23;s9s13s20;s4s7s11;s4;s27;s14;s14;s8;s18;s19;s21;s22;s23;s11;s12;s12;s13;s13;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2919272 0.0501510 0.0441469 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= 21736 NPrTT= 111326 LenC2= 15260 LenP2D= 46076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.19D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 291 293 294 294 294 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1757.39668698596 -1757.53361148666 -0.136924500708 -1751.10596159028 6.427649896385 -1757.72560501351 -6.619643423237 -1758.13137010186 -0.405765088341 -1757.88812700466 0.243243097197 -1758.28722456775 -0.399097563095 -1758.34765620314 -0.060431635382 -1758.35113902205 -0.003482818915 -1758.36643481665 -0.015295794599 -1758.36760418345 -0.001169366800 -1758.36771866974 -0.000114486291 -1758.36775220878 -0.000033539041 -1758.36785089202 -0.000098683240 -1758.36785111007 -0.000000218049 -1758.36784611351 0.000004996567 -1758.36785772827 -0.000011614765 -1758.36786038931 -0.000002661039 -1758.36786053499 -0.000000145683 -1758.36786054211 -0.000000007118 -1758.36786054254 -0.000000000435 -1758.36786054264 -0.000000000100 -1758.36786054270 -0.000000000055 -1758.36786054 23 1.751259499174e+03 -9.319302462093e+03 3.212280834661e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 337990 IEndB= 337990 NGot= 402653184 MDV= 402437135 LenX= 402437135 LenY= 402331718 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652396 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= 580000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.32D-14 1.00D-09 XBig12= 1.09D+03 1.91D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.32D-14 1.00D-09 XBig12= 8.02D+02 6.96D+00. 138 vectors produced by pass 2 Test12= 2.32D-14 1.00D-09 XBig12= 2.36D+00 1.91D-01. 138 vectors produced by pass 3 Test12= 2.32D-14 1.00D-09 XBig12= 2.57D-03 3.75D-03. 121 vectors produced by pass 4 Test12= 2.32D-14 1.00D-09 XBig12= 6.81D-07 6.51D-05. 23 vectors produced by pass 5 Test12= 2.32D-14 1.00D-09 XBig12= 6.52D-11 7.67D-07. 3 vectors produced by pass 6 Test12= 2.32D-14 1.00D-09 XBig12= 1.23D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.28D-14 Solved reduced A of dimension 699 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 431.068 -19.999 280.921 10.498 26.205 159.360 744.987 -3.109 635.382 26.609 104.739 334.731 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7120.600S Fri Mar 2 05:47:13 2018 -88.31770 -18.81049 -18.79099 -18.79047 -18.77552 -18.77511 -18.76399 -14.20653 -14.06514 -14.04470 -14.03884 -14.02942 -14.00453 -10.06379 -10.01650 -10.01282 -9.99903 -9.97982 -9.97352 -9.97334 -9.96397 -9.95764 -9.94953 -9.94871 -9.94490 -9.94263 -9.92653 -9.89922 -7.90847 -5.92809 -5.92709 -5.92548 -1.09400 -1.02065 -0.98908 -0.94108 -0.93855 -0.92646 -0.89504 -0.89285 -0.88578 -0.83036 -0.82752 -0.82297 -0.78209 -0.74746 -0.72607 -0.71707 -0.70586 -0.68225 -0.65999 -0.63280 -0.61422 -0.59464 -0.58896 -0.58137 -0.56175 -0.54559 -0.53938 -0.51539 -0.50542 -0.49804 -0.48963 -0.48566 -0.47282 -0.46603 -0.46189 -0.46025 -0.45429 -0.45061 -0.44277 -0.43478 -0.43294 -0.42268 -0.42119 -0.41768 -0.41400 -0.41019 -0.39961 -0.39687 -0.39342 -0.38591 -0.37169 -0.36315 -0.35557 -0.35523 -0.34386 -0.33674 -0.33260 -0.32281 -0.30705 -0.28126 -0.27005 -0.26579 -0.26164 -0.26102 -0.26056 -0.25960 -0.25323 -0.25182 -0.24988 -0.24327 -0.23910 -0.23803 -0.22589 -0.21982 -0.20766 -0.12644 -0.09493 -0.08930 -0.07633 -0.05783 -0.04472 -0.02928 -0.01312 -0.00571 0.00227 0.03367 0.04328 0.04898 0.05612 0.06436 0.06978 0.07436 0.07529 0.08403 0.08769 0.08839 0.09728 0.10416 0.11426 0.11690 0.11929 0.12152 0.12690 0.13381 0.14280 0.14771 0.15017 0.15835 0.15945 0.16161 0.17588 0.18044 0.18343 0.18672 0.18952 0.19728 0.19904 0.21552 0.22423 0.22870 0.23498 0.24024 0.24487 0.25081 0.25417 0.25685 0.25900 0.26296 0.26799 0.27247 0.28312 0.28817 0.29539 0.30189 0.30469 0.30541 0.31131 0.31450 0.31956 0.32464 0.33338 0.33775 0.34228 0.34883 0.35362 0.36503 0.36748 0.36838 0.37283 0.37507 0.38057 0.38406 0.38969 0.39334 0.39646 0.40109 0.40928 0.41427 0.41738 0.42499 0.43040 0.43797 0.44877 0.45491 0.47081 0.47514 0.48628 0.48810 0.49561 0.50459 0.51425 0.52265 0.53676 0.53990 0.54429 0.55336 0.55797 0.56463 0.56891 0.57763 0.58785 0.59197 0.59735 0.60528 0.61569 0.61938 0.63870 0.64249 0.66073 0.66917 0.68401 0.69017 0.69469 0.70412 0.71228 0.72657 0.73703 0.75552 0.75630 0.76965 0.78058 0.78293 0.78762 0.78841 0.79130 0.80392 0.80594 0.82818 0.83576 0.84114 0.86186 0.87666 0.87953 0.89659 0.89964 0.91323 0.91651 0.92577 0.92961 0.93490 0.95834 0.96515 0.98348 0.98849 0.99592 1.00590 1.01363 1.02142 1.03131 1.04182 1.05545 1.06793 1.07130 1.08346 1.09229 1.10395 1.10719 1.11747 1.15335 1.16810 1.18439 1.19845 1.21345 1.22428 1.27062 1.32008 1.32824 1.34648 1.38629 1.39094 1.41322 1.42789 1.47867 1.51731 1.51986 1.56315 1.59657 1.66017 1.70958 1.74572 5.02781 5.04626 5.08852 7.34981 22.26342 22.30070 22.36941 22.48039 22.49536 22.51609 22.53984 22.56440 22.58039 22.60631 22.62721 22.65951 22.68396 22.71977 22.74878 31.35993 31.37107 31.45030 31.49372 31.52511 31.56567 41.42004 41.43137 41.46630 41.50277 41.52429 41.55849 191.58965 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O O O N N N N N N C C C 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 H H 0.947980 -0.539814 -0.534755 -0.322545 -0.285783 -0.272527 -0.205446 -0.429498 -0.038739 0.032518 -0.445047 -0.716379 -0.615774 -0.502001 0.471020 0.456132 -0.041210 -0.375689 -0.418639 0.066380 -0.236338 -0.232308 -0.518723 0.236297 0.092224 0.271092 -0.253037 -0.660338 0.242112 0.236738 0.371133 0.271495 0.246905 0.288874 0.285300 0.242240 0.341003 0.332921 0.341356 0.341548 0.372760 0.224048 0.237747 0.218633 0.251263 0.224869 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 27 28 S O O O O O O N N N N N N C C C C C C C C C C C C C C C 0.947980 -0.539814 -0.534755 -0.322545 -0.285783 -0.272527 -0.205446 -0.058366 -0.038739 0.032518 -0.104043 -0.042103 0.098533 -0.023150 0.471020 0.456132 -0.041210 -0.104194 -0.171733 0.066380 0.052536 0.052992 -0.276483 0.236297 0.092224 0.271092 0.208758 0.034427 0.00000 1.48998802e+00 -1.42134351e+00 -9.49482182e-01 4.31067674e+02 -1.99989810e+01 2.80921327e+02 1.04982751e+01 2.62051442e+01 1.59359856e+02 -4.5837 -3.6350 -1.9776 -0.0014 -0.0002 0.0006 8.6899 15.8840 23.0871 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5623 15.8028 23.0228 24.3418 34.4683 39.3379 54.9199 65.7027 70.5750 89.5666 92.8619 107.1208 118.8678 122.8728 129.4292 150.6526 177.5048 201.0147 202.5576 228.5071 236.4323 248.9073 253.8314 269.0604 289.6991 292.3303 305.5751 325.3156 339.5091 360.1864 368.8372 394.2233 405.7771 407.7719 425.8235 432.1660 461.2240 478.5598 522.1727 538.5043 573.3477 588.6497 599.3077 615.9784 620.7914 654.4075 662.6831 667.0373 671.4951 680.7833 710.5195 720.2804 727.5719 728.4272 749.0309 767.1775 785.0378 791.4352 793.0871 802.0233 805.4043 819.9392 846.1934 859.3381 864.0982 909.3306 916.6062 965.6641 973.1889 988.2210 994.9798 1002.6508 1028.9201 1048.6972 1056.9074 1069.0699 1071.0629 1090.9066 1100.7595 1119.7381 1155.7803 1161.2540 1166.5873 1186.1766 1205.2981 1209.2009 1224.2535 1244.0520 1254.6848 1281.8150 1295.8212 1320.8581 1354.2302 1355.7166 1389.2287 1391.9024 1404.3160 1410.4229 1419.6056 1458.0212 1463.4448 1471.0923 1475.3682 1482.3671 1484.1494 1492.7571 1530.2307 1534.1165 1562.7943 1585.5771 1596.1539 1600.8421 1601.3663 1699.4584 2935.4329 2976.1848 2992.9058 3028.7787 3088.2771 3092.1250 3118.1439 3136.4610 3147.2412 3165.4182 3168.2942 3170.3834 3267.0763 3369.1078 3413.0204 3537.1561 3549.1961 3628.8726 5.4017 5.3996 4.6985 7.3627 5.8199 4.1077 6.6056 5.7359 4.4632 7.5860 4.2203 6.3574 1.9747 5.9926 3.8014 5.4239 3.8871 4.9654 1.5491 5.4443 5.1937 5.3336 3.3064 2.6085 4.2189 6.0504 6.6718 4.7259 5.7263 4.6162 4.7368 4.9883 6.0512 2.8671 9.3240 4.3296 4.1161 4.4932 3.9262 5.5645 4.5856 1.7332 5.6101 1.7656 6.6839 2.7662 4.8232 2.0753 5.9243 5.8614 3.9818 3.4422 1.8073 3.5486 1.8053 8.1656 1.2079 2.4529 1.8003 7.3109 1.2166 2.8297 1.5918 1.3046 3.8554 4.1472 3.9791 1.3717 3.2760 1.5150 2.9091 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