Gaussian 09 GINC-KIMIK2073 CBGUSER 000051233 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 330.3017999999998 0 1 AuxInfo=1/0/N:22,25,8,9,10,19,21,17,18,15,24,16,23,13,14,12,11,20,7,5,6,3,4,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,24.2/rA:48SN2NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s2s3s4;s3;s12;s5s13;s12;s5s15;s13;s14;s17;s1s4s6;s18s19;s16;s6;s1s23;s23;s8;s8;s8;s9;s9;s9;s10;s10;s10;s3;s15;s4;s17;s18;s19;s21;s22;s22;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11380.inp" -scrdir="/scratch/" chk=000051233.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051233 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 32 14 14 14 14 14 12 12 12 12 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 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 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 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 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 R48 R49 R50 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 15 15 16 17 17 18 18 19 19 21 22 22 22 23 23 24 25 25 25 20 24 7 11 11 12 35 11 20 37 14 16 20 23 8 9 10 26 27 28 29 30 31 32 33 34 13 15 14 17 18 16 36 22 19 38 21 39 21 40 41 42 43 44 24 25 45 46 47 48 1.7109 1.715 1.4559 1.3045 1.394 1.4152 1.013 1.397 1.3701 1.0075 1.3465 1.3528 1.3086 1.3811 1.5283 1.5283 1.5284 1.0968 1.0985 1.0922 1.0963 1.0964 1.0956 1.0959 1.0964 1.0985 1.4015 1.3874 1.4107 1.4052 1.3922 1.3801 1.082 1.4924 1.3919 1.0855 1.3972 1.0884 1.3893 1.0858 1.0861 1.0947 1.0946 1.0951 1.379 1.4764 1.0809 1.0948 1.0944 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 A81 A82 A83 A84 A85 20 7 11 11 12 11 11 20 14 20 2 2 2 8 8 9 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 2 2 3 3 3 13 12 12 14 5 5 13 12 12 16 5 5 15 13 13 19 14 14 21 17 17 21 1 1 4 18 18 19 16 16 16 42 42 43 6 6 24 1 1 23 23 23 23 46 46 47 1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 24 11 12 35 35 20 37 37 16 23 8 9 10 9 10 10 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 3 4 4 13 15 15 14 17 17 13 18 18 16 36 36 15 22 22 19 38 38 21 39 39 21 40 40 4 6 6 19 41 41 42 43 44 43 44 44 24 25 25 23 45 45 46 47 48 47 48 48 88.8722 118.3816 129.6638 115.9166 114.406 131.0186 118.1183 110.7943 118.2215 108.4777 108.3978 107.8506 108.4106 110.6088 110.8534 110.6158 112.071 109.3888 116.8937 105.8745 108.4623 103.2646 111.1548 110.9633 111.5328 107.0449 108.0023 107.9574 114.909 113.2276 110.1383 109.0864 104.3409 104.2415 124.1856 121.707 113.9293 121.7368 118.0655 120.1977 118.0805 121.5855 120.3341 121.8473 120.097 118.0557 117.5412 123.8077 118.5736 124.1119 116.4735 119.4146 120.4009 122.8579 116.7373 121.6178 119.7943 118.5879 119.5748 120.2243 120.2007 118.9435 117.1381 123.9184 120.0167 119.9106 120.0727 110.3592 110.3594 111.0607 109.0999 107.9478 107.9345 115.9142 118.3541 125.7317 109.5978 121.5311 128.8711 110.7392 110.2381 111.3937 108.2396 107.7907 108.3315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 24 24 20 20 11 11 11 7 7 12 12 35 35 11 11 35 35 20 20 37 37 11 11 37 37 16 16 14 14 23 23 20 20 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 3 3 15 15 3 3 13 13 12 12 17 17 12 12 14 14 5 5 13 13 12 12 36 36 5 5 5 15 15 15 13 13 38 38 14 14 39 39 17 17 40 40 6 6 25 25 6 6 6 24 24 24 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 23 23 20 20 24 24 7 7 7 11 11 11 11 11 11 12 12 12 12 11 11 11 11 20 20 20 20 14 14 16 16 20 20 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 22 22 22 22 22 22 19 19 19 19 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 25 25 4 6 23 45 8 9 10 3 4 2 4 2 4 13 15 13 15 2 3 2 3 1 6 1 6 13 18 15 22 1 4 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 17 14 17 16 36 16 36 5 18 5 18 19 38 19 38 21 39 21 39 5 22 5 22 42 43 44 42 43 44 21 40 21 40 19 41 19 41 18 41 18 41 1 45 1 45 46 47 48 46 47 48 179.998 -0.0578 0.0639 -179.9913 60.0049 179.7947 -60.3999 -179.9995 -5.1473 10.2978 -164.9118 -171.1316 13.6588 -159.8344 20.1458 21.5774 -158.4424 -155.8656 19.4768 27.4643 -157.1934 -174.0877 5.9721 2.7711 -177.1692 0.0039 179.9983 -0.0011 -179.9874 0.0315 179.9727 0.0221 179.9543 31.5218 148.6257 -94.551 -86.5263 30.5776 147.4009 150.3949 -92.5012 24.3221 58.2324 -60.7696 178.8255 176.6144 57.6124 -62.7925 -60.169 -179.171 60.424 -0.524 125.7487 -117.9865 -119.3893 6.8833 123.1481 117.5359 -116.1914 0.0734 179.9913 -0.0164 0.0115 -179.9961 -179.9894 3.2647 -0.0089 -176.7548 -0.0091 179.9964 179.9984 0.0039 -179.998 0.7422 -0.0058 -179.2656 -179.9975 -0.0056 -0.0029 179.9891 0.0037 179.9895 176.925 -3.0891 -119.2285 120.1088 0.4484 60.7845 -59.8781 -179.5385 0.0064 -179.8405 179.3103 -0.5366 0.0036 179.9653 -179.9884 -0.0267 -0.0053 -179.967 179.8416 -0.12 -0.0634 179.9971 -179.9898 0.0706 -33.7996 85.956 -153.7489 146.1252 -94.1191 26.176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 288 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 48 48 48 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= 20100 NPrTT= 101169 LenC2= 17199 LenP2D= 52569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.88D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00183 0.00379 0.00523 0.00836 0.00968 0.01221 0.01369 0.01589 0.01688 0.01696 0.01723 0.01840 0.01978 0.01997 0.02057 0.02065 0.02100 0.02118 0.02149 0.02156 0.02181 0.02190 0.02193 0.02213 0.02246 0.02247 0.02331 0.02347 0.02408 0.03513 0.03672 0.04942 0.05271 0.05477 0.05561 0.05662 0.05732 0.05755 0.05836 0.06193 0.07331 0.07408 0.07416 0.07493 0.07594 0.15030 0.15379 0.15806 0.15868 0.15941 0.15985 0.15995 0.15996 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16007 0.16011 0.16015 0.16025 0.16065 0.16112 0.16193 0.16323 0.16580 0.17660 0.21031 0.21994 0.22438 0.22615 0.23306 0.23553 0.23810 0.24336 0.24715 0.24928 0.24994 0.25016 0.25239 0.25278 0.26317 0.27891 0.29912 0.30300 0.30552 0.33206 0.33439 0.33820 0.33861 0.34016 0.34046 0.34102 0.34110 0.34172 0.34199 0.34233 0.34257 0.34274 0.34282 0.34297 0.34311 0.34559 0.34994 0.35206 0.35263 0.35320 0.35328 0.35585 0.35885 0.35967 0.38132 0.40201 0.41620 0.41992 0.42896 0.44121 0.44845 0.45234 0.45721 0.45928 0.46387 0.46594 0.46845 0.47059 0.47798 0.48186 0.49558 0.52366 0.53325 0.54359 0.61861 0.66744 0.79024 0.91663 RFO step: Lambda=-1.94760828D-08. 1 2 0.00074606 0.00000028 0.00000025 0.00000005 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 R48 R49 R50 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 A78 A79 A80 A81 A82 A83 A84 A85 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3.48536 3.41963 2.82096 2.46228 2.63973 2.65887 1.96623 2.74826 2.61118 1.92482 2.63082 2.55331 2.51219 2.66459 2.94641 2.93274 2.94687 2.08669 2.08807 2.09185 2.08630 2.08629 2.08922 2.08675 2.09164 2.08819 2.75189 2.65233 2.73609 2.70672 2.70539 2.70782 2.06015 2.86450 2.64408 2.07060 2.63996 2.06820 2.69847 2.07144 2.07054 2.09111 2.09059 2.08037 2.60931 2.84426 2.05427 2.08894 2.08909 2.08208 1.51314 2.22317 2.24265 1.98417 2.05637 2.25667 1.98549 2.04103 2.04738 1.96982 1.95945 1.83012 1.95662 1.88391 1.94285 1.88434 1.91765 1.91538 1.99011 1.89055 1.87759 1.86952 1.92003 1.91938 1.94001 1.88334 1.90000 1.90000 1.91615 1.98922 1.91696 1.87736 1.89063 1.87053 2.16264 2.16583 1.95472 2.05302 2.16669 2.06347 2.04439 2.16913 2.06966 2.15761 2.04492 2.08066 2.09808 2.07563 2.10947 2.15544 2.04435 2.08340 2.11069 2.10693 2.06557 2.11177 2.04093 2.13049 2.10169 2.09168 2.08981 2.09874 1.98681 2.19763 2.09190 2.09894 2.09234 1.93759 1.93942 1.91394 1.86882 1.90032 1.90268 2.00561 2.07731 2.20027 1.94939 2.08429 2.24950 1.93091 1.93096 1.93928 1.87776 1.89176 1.89138 3.14060 0.00020 -0.00033 3.14129 1.09338 3.13430 -1.10887 -3.13873 0.00260 -0.00338 3.13845 3.13990 -0.00146 3.12972 -0.01339 -0.01362 3.12646 3.13721 -0.00461 -0.00304 3.13832 -3.13183 0.00841 0.00838 -3.13457 0.00116 -3.13959 -0.00269 3.13772 -0.00002 -3.14033 -0.00025 -3.14096 0.87906 2.95603 -1.23008 -1.12940 0.94757 3.04464 3.08876 -1.11746 0.97961 1.04034 -1.03170 -3.13706 3.13241 1.06037 -1.04499 -1.04866 -3.12070 1.05713 -0.88119 1.22593 -2.95833 -3.09244 -0.98531 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-0.00002 0.00009 0.00026 0.00038 -0.00002 -0.00005 0.00011 0.00007 -0.00006 -0.00017 0.00002 0.00006 -0.00046 -0.00052 -0.00053 -0.00053 -0.00059 -0.00060 -0.00058 -0.00064 -0.00065 -0.00014 -0.00016 -0.00016 -0.00007 -0.00010 -0.00009 -0.00001 -0.00004 -0.00003 -0.00144 -0.00151 -0.00131 -0.00142 -0.00149 -0.00129 -0.00146 -0.00152 -0.00132 0.00015 0.00022 0.00014 0.00021 -0.00007 -0.00009 -0.00007 -0.00009 -0.00011 -0.00007 -0.00017 -0.00014 0.00002 0.00010 0.00009 0.00017 0.00011 0.00007 0.00008 0.00004 -0.00006 -0.00002 -0.00004 0.00000 -0.00035 -0.00036 -0.00032 -0.00039 -0.00040 -0.00035 0.00002 0.00004 -0.00006 -0.00003 0.00003 0.00000 0.00007 0.00004 -0.00008 -0.00005 -0.00010 -0.00007 0.00003 0.00004 -0.00002 0.00000 -0.00029 -0.00030 -0.00032 -0.00025 -0.00026 -0.00028 3.48534 3.41961 2.82094 2.46226 2.63972 2.65891 1.96620 2.74834 2.61117 1.92481 2.63082 2.55331 2.51220 2.66457 2.94649 2.93277 2.94674 2.08669 2.08805 2.09185 2.08629 2.08629 2.08921 2.08678 2.09160 2.08818 2.75187 2.65233 2.73608 2.70672 2.70538 2.70780 2.06014 2.86450 2.64408 2.07060 2.63996 2.06820 2.69845 2.07143 2.07053 2.09110 2.09059 2.08037 2.60930 2.84426 2.05426 2.08893 2.08909 2.08208 1.51316 2.22321 2.24268 1.98417 2.05633 2.25667 1.98548 2.04104 2.04737 1.96984 1.95949 1.83016 1.95649 1.88391 1.94289 1.88437 1.91759 1.91535 1.99023 1.89054 1.87762 1.86946 1.92002 1.91946 1.93999 1.88332 1.90000 1.89996 1.91611 1.98921 1.91697 1.87734 1.89054 1.87069 2.16271 2.16580 1.95467 2.05303 2.16669 2.06347 2.04441 2.16912 2.06965 2.15760 2.04493 2.08066 2.09808 2.07568 2.10943 2.15544 2.04435 2.08340 2.11070 2.10693 2.06556 2.11177 2.04095 2.13046 2.10169 2.09169 2.08981 2.09874 1.98678 2.19766 2.09190 2.09893 2.09235 1.93762 1.93939 1.91394 1.86883 1.90032 1.90266 2.00561 2.07733 2.20025 1.94938 2.08429 2.24952 1.93093 1.93094 1.93928 1.87775 1.89177 1.89137 3.14076 0.00027 -0.00038 3.14123 1.09320 3.13416 -1.10903 -3.13865 0.00223 -0.00345 3.13879 3.14019 -0.00076 3.13020 -0.01290 -0.01351 3.12657 3.13718 -0.00506 -0.00335 3.13760 -3.13186 0.00850 0.00864 -3.13419 0.00114 -3.13964 -0.00258 3.13779 -0.00008 -3.14050 -0.00023 -3.14089 0.87860 2.95552 -1.23061 -1.12993 0.94698 3.04404 3.08818 -1.11809 0.97896 1.04020 -1.03187 -3.13721 3.13233 1.06027 -1.04508 -1.04867 -3.12074 1.05710 -0.88264 1.22442 -2.95964 -3.09386 -0.98680 1.11233 1.12452 -3.05160 -0.95247 3.13627 -0.00636 -0.00390 3.13665 -3.13738 0.00407 0.00269 -3.13904 0.00208 -3.14033 -3.13852 0.00224 -3.14151 -0.00127 -0.00098 3.13926 3.13892 -0.00149 -0.00190 3.14088 0.00066 -3.13968 -3.14079 0.00206 -2.07718 2.12814 0.02346 1.06325 -1.01462 -3.11931 -0.00069 3.14047 -3.14096 0.00020 0.00024 -3.14072 3.14058 -0.00038 0.00108 -3.14114 -3.14008 0.00088 0.00044 -3.14118 3.14102 -0.00059 -1.03183 1.04739 -3.13406 2.11081 -2.09316 0.00858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.003526 0.000746 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.519624e-08 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 R48 R49 R50 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 15 15 16 17 17 18 18 19 19 21 22 22 22 23 23 24 25 25 25 20 24 7 11 11 12 35 11 20 37 14 16 20 23 8 9 10 26 27 28 29 30 31 32 33 34 13 15 14 17 18 16 36 22 19 38 21 39 21 40 41 42 43 44 24 25 45 46 47 48 1.8444 1.8096 1.4928 1.303 1.3969 1.407 1.0405 1.4543 1.3818 1.0186 1.3922 1.3512 1.3294 1.41 1.5592 1.5519 1.5594 1.1042 1.105 1.107 1.104 1.104 1.1056 1.1043 1.1068 1.105 1.4562 1.4036 1.4479 1.4323 1.4316 1.4329 1.0902 1.5158 1.3992 1.0957 1.397 1.0944 1.428 1.0962 1.0957 1.1066 1.1063 1.1009 1.3808 1.5051 1.0871 1.1054 1.1055 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 A80 A81 A82 A83 A84 A85 20 7 11 11 12 11 11 20 14 20 2 2 2 8 8 9 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 2 2 3 3 3 13 12 12 14 5 5 13 12 12 16 5 5 15 13 13 19 14 14 21 17 17 21 1 1 4 18 18 19 16 16 16 42 42 43 6 6 24 1 1 23 23 23 23 46 46 47 1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 24 11 12 35 35 20 37 37 16 23 8 9 10 9 10 10 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 3 4 4 13 15 15 14 17 17 13 18 18 16 36 36 15 22 22 19 38 38 21 39 39 21 40 40 4 6 6 19 41 41 42 43 44 43 44 44 24 25 25 23 45 45 46 47 48 47 48 48 86.6967 127.3783 128.4945 113.6843 117.8211 129.2975 113.7603 116.9421 117.3061 112.8625 112.2683 104.858 112.1063 107.9403 111.3171 107.965 109.873 109.743 114.0252 108.3204 107.5783 107.1153 110.0095 109.9724 111.1541 107.9074 108.8621 108.8621 109.7873 113.9741 109.8339 107.5647 108.3251 107.1737 123.9099 124.0928 111.9973 117.6295 124.1422 118.2282 117.1351 124.2822 118.5827 123.6219 117.1652 119.2129 120.2109 118.9251 120.864 123.4974 117.1327 119.3699 120.9336 120.7179 118.3484 120.9953 116.9368 122.0678 120.418 119.8446 119.7374 120.2489 113.8361 125.915 119.8573 120.2602 119.8825 111.0155 111.1207 109.6609 107.0755 108.88 109.0154 114.9127 119.0213 126.066 111.6919 119.421 128.8871 110.6329 110.6356 111.1123 107.5876 108.39 108.3683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 24 24 20 20 11 11 11 7 7 12 12 35 35 11 11 35 35 20 20 37 37 11 11 37 37 16 16 14 14 23 23 20 20 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 3 3 15 15 3 3 13 13 12 12 17 17 12 12 14 14 5 5 13 13 12 12 36 36 5 5 5 15 15 15 13 13 38 38 14 14 39 39 17 17 40 40 6 6 25 25 6 6 6 24 24 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 23 20 20 24 24 7 7 7 11 11 11 11 11 11 12 12 12 12 11 11 11 11 20 20 20 20 14 14 16 16 20 20 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 22 22 22 22 22 22 19 19 19 19 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 25 4 6 23 45 8 9 10 3 4 2 4 2 4 13 15 13 15 2 3 2 3 1 6 1 6 13 18 15 22 1 4 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 17 14 17 16 36 16 36 5 18 5 18 19 38 19 38 21 39 21 39 5 22 5 22 42 43 44 42 43 44 21 40 21 40 19 41 19 41 18 41 18 41 1 45 1 45 46 47 48 46 47 179.9429 0.0116 -0.0191 179.9829 62.6462 179.5824 -63.5337 -179.8363 0.149 -0.1935 179.8197 179.9031 -0.0836 179.32 -0.767 -0.7801 179.1329 179.7489 -0.2643 -0.1741 179.8127 -179.4408 0.4816 0.4801 -179.5974 0.0664 -179.8852 -0.154 179.7783 -0.0012 -179.9279 -0.0145 -179.9635 50.3665 169.3683 -70.4784 -64.7101 54.2917 174.445 176.9727 -64.0255 56.1278 59.607 -59.1121 -179.7402 179.4737 60.7546 -59.8735 -60.0838 -178.803 60.569 -50.4888 70.2407 -169.4996 -177.1837 -56.4543 63.8054 64.5139 -174.7567 -54.497 179.6867 -0.3773 -0.2316 179.7044 -179.7545 0.2387 0.1581 -179.8488 0.1255 -179.9238 -179.8143 0.1364 -179.9962 -0.0782 -0.0611 179.857 179.8402 -0.0895 -0.1136 179.9567 0.0417 -179.8891 -179.9513 0.1179 -118.9936 121.9541 1.362 60.9416 -58.1107 -178.7028 -0.0405 179.9333 -179.9605 0.0133 0.0121 -179.9499 179.9381 -0.0239 0.0663 -179.9715 -179.9076 0.0546 0.0234 -179.9788 179.9682 -0.034 -59.1026 60.0282 -179.55 120.9546 -119.9146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 330.3017999999998 AuxInfo=1/0/N:22,25,8,9,10,19,21,17,18,15,24,16,23,13,14,12,11,20,7,5,6,3,4,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,24.2/rA:48SN2NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s2s3s4;s3;s12;s5s13;s12;s5s15;s13;s14;s17;s1s4s6;s18s19;s16;s6;s1s23;s23;s8;s8;s8;s9;s9;s9;s10;s10;s10;s3;s15;s4;s17;s18;s19;s21;s22;s22;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.985062 0.000000 4.566481 2.385101 0.000000 2.659563 2.359875 2.339797 0.000000 8.683022 5.242258 4.197161 6.436207 0.000000 2.584986 4.248529 2.804050 2.364405 6.481653 0.000000 4.981177 1.455948 3.694942 2.734640 6.631427 4.953806 0.000000 4.437406 2.420752 4.178562 2.732082 7.302827 4.631275 1.528299 0.000000 6.488962 2.412396 4.793988 4.238507 6.890888 6.384012 1.528302 2.513101 0.000000 4.671976 2.421012 4.181566 2.836048 7.510137 5.196456 1.528378 2.516872 2.513271 0.000000 4.024286 1.304535 1.394022 1.396984 5.182272 3.019363 2.372186 2.881242 3.639697 2.884995 0.000000 5.941305 3.036552 1.415180 3.702117 2.782416 3.924386 4.485192 5.081412 5.248946 5.177836 2.542523 0.000000 6.742238 4.369263 2.460431 4.784457 2.409860 4.548025 5.815875 6.448529 6.564686 6.356903 3.772111 1.401547 0.000000 8.105633 5.297945 3.726883 6.064669 1.346452 5.844000 6.748691 7.423613 7.260634 7.422674 4.938486 2.411570 1.410679 0.000000 6.722871 2.922216 2.403138 4.290678 2.414241 4.839783 4.291314 4.888591 4.698418 5.297859 2.988573 1.387390 2.417702 2.763781 0.000000 8.056636 4.202930 3.654635 5.664347 1.352755 6.032082 5.515845 6.145593 5.680295 6.545857 4.358207 2.366466 2.730507 2.316357 1.380085 0.000000 6.462716 5.094258 2.881947 4.935273 3.683312 4.327644 6.466192 7.060395 7.409581 6.740965 4.229406 2.449866 1.405164 2.442688 3.712233 4.135287 0.000000 9.028984 6.603658 4.863010 7.185938 2.372992 6.718133 8.055837 8.746581 8.596159 8.622061 6.151116 3.674727 2.403239 1.392179 4.155827 3.598361 2.775174 0.000000 7.616415 6.453728 4.273694 6.284698 4.168299 5.479772 7.832153 8.452221 8.728543 8.058221 5.616661 3.717468 2.427220 2.822036 4.844751 4.967302 1.391906 2.413307 0.000000 1.710929 3.644921 2.897820 1.370087 6.977122 1.308583 4.045990 3.720484 5.550914 4.084502 2.518138 4.247720 5.103194 6.440858 5.037429 6.356908 4.985140 7.427181 6.234058 0.000000 8.825691 7.104187 5.091829 7.289369 3.658364 6.574789 8.536860 9.206592 9.255979 8.909636 6.443110 4.190040 2.788668 2.435082 5.019897 4.751422 2.403381 1.397153 1.389256 7.349733 0.000000 9.075477 4.849385 4.884023 6.618909 2.420155 7.182650 5.942482 6.519070 5.752601 7.139590 5.311379 3.740237 4.222525 3.661931 2.480923 1.492401 5.626899 4.792241 6.413317 7.414016 6.062741 0.000000 2.535666 5.578759 4.148230 3.505935 7.643688 1.381146 6.149229 5.658116 7.614813 6.265721 4.362338 5.204772 5.650472 6.917604 6.156763 7.289477 5.212576 7.641350 6.171677 2.183020 7.328034 8.448891 0.000000 1.715020 6.036465 5.007408 3.737108 8.810700 2.339672 6.314573 5.713629 7.822344 6.198526 4.899712 6.228034 6.783190 8.106797 7.139531 8.363308 6.321057 8.867076 7.300954 2.398554 8.523129 9.475620 1.379036 0.000000 3.981419 6.646674 4.898318 4.797330 7.756120 2.454378 7.380627 6.896677 8.790208 7.613906 5.421429 5.667635 5.833464 6.954369 6.648501 7.596228 5.284702 7.482567 5.994312 3.562105 7.068357 8.787357 1.476356 2.541519 0.000000 4.662265 2.511477 3.931884 2.904447 6.744451 4.354748 2.190557 1.096848 3.007612 3.430811 2.860867 4.674266 6.046823 6.937679 4.363355 5.566567 6.759168 8.275515 8.136540 3.717691 8.808766 5.890885 5.405539 5.664474 6.490878 0.000000 5.231804 3.310723 5.245077 3.794950 8.125224 5.658374 2.158007 1.098475 2.545004 3.030168 3.947407 6.067966 7.453795 8.357170 5.725956 6.899873 8.125011 9.705227 9.515594 4.725107 10.228832 7.081314 6.607488 6.557501 7.848552 1.751815 0.000000 3.515333 3.038178 4.360168 2.411012 7.912285 4.195194 2.244683 1.092175 3.449324 2.653238 3.084812 5.472243 6.766811 7.872229 5.523043 6.846229 7.181999 9.134785 8.562324 3.138043 9.446852 7.370370 5.041450 4.886432 6.370766 1.776135 1.717570 0.000000 7.072313 2.663094 4.908043 4.695310 6.645359 6.848979 2.178746 3.474567 1.096308 2.774614 3.909622 5.210176 6.413696 7.022145 4.664610 5.519618 7.267027 8.303278 8.516797 6.057346 8.977278 5.597079 8.131288 8.396705 9.277292 3.947283 3.616104 4.337954 0.000000 6.957910 2.680486 4.926375 4.653756 6.519723 6.565304 2.176380 2.751305 1.096355 3.473957 3.920860 5.172292 6.507265 7.057336 4.376001 5.226705 7.501728 8.428048 8.806751 5.891517 9.215400 5.081057 7.816187 8.148960 8.882645 2.857819 2.714655 3.822016 1.763098 0.000000 6.841658 3.381183 5.758880 4.874041 7.980118 7.087576 2.182951 2.800845 1.095630 2.782035 4.514169 6.309207 7.631666 8.353955 5.781287 6.756758 8.428241 9.687039 9.757342 6.138278 10.324669 6.753047 8.235069 8.286711 9.481689 3.479173 2.423117 3.615441 1.773341 1.772874 0.000000 4.501632 2.480258 3.693070 2.622260 7.129663 4.853485 2.224400 3.292752 3.277187 1.095933 2.605844 4.724684 5.753733 6.880508 5.082832 6.321787 5.983760 7.986630 7.247257 3.816214 8.155397 7.102653 5.930036 5.930992 7.236105 4.046594 3.994769 3.317773 3.279096 4.181369 3.732342 0.000000 4.135211 3.226279 4.764963 2.927954 8.382873 5.186509 2.204458 2.543970 3.252344 1.096356 3.441861 5.911886 7.086977 8.234412 6.115415 7.418187 7.356239 9.418690 8.678701 3.945175 9.623871 8.032870 6.075560 5.779965 7.500308 3.567748 2.927176 2.269990 3.709554 4.160566 3.256661 1.785736 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2.515995 0.000000 5.270562 2.532248 4.468284 3.255762 7.618306 5.551305 1.559415 2.574989 2.516584 0.000000 4.223369 1.302984 1.396883 1.454315 5.299330 3.083062 2.507551 3.169327 3.690565 3.172803 0.000000 6.092332 2.999650 1.407013 3.733440 2.886148 3.918458 4.490193 5.305808 5.053376 5.303443 2.525409 0.000000 6.726185 4.436968 2.449635 4.772092 2.503337 4.214464 5.929738 6.675345 6.499819 6.680540 3.793939 1.456237 0.000000 8.170475 5.394417 3.754264 6.115973 1.392172 5.657318 6.857515 7.680731 7.154489 7.679472 4.997830 2.477953 1.447875 0.000000 7.108280 2.916996 2.483220 4.484581 2.452734 5.184731 4.264150 5.231721 4.384727 5.215575 3.065031 1.403555 2.454397 2.780947 0.000000 8.467332 4.292752 3.777082 5.900664 1.351153 6.377401 5.549036 6.521580 5.404555 6.503394 4.493908 2.459104 2.813711 2.342986 1.432914 0.000000 6.277023 5.239257 2.916225 4.893095 3.778271 3.612592 6.697619 7.297951 7.502720 7.315015 4.299718 2.553815 1.432337 2.476347 3.797851 4.242220 0.000000 9.027200 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5.260972 6.658888 6.525799 7.649324 4.354983 7.183231 5.139602 2.282994 6.548860 9.038768 0.000000 1.809590 6.246148 5.022300 3.864753 8.937812 2.352670 6.840846 6.734023 8.352424 6.739637 5.041970 6.267121 6.508373 7.933511 7.502402 8.725791 5.699249 8.530782 6.520182 2.508326 7.927715 10.045827 1.380789 0.000000 4.125220 6.817957 4.817424 4.915574 7.770899 2.512523 7.852242 8.000790 9.191877 8.008806 5.516066 5.625639 5.276652 6.533714 7.020647 7.944849 4.068106 6.756610 4.450771 3.676318 5.873177 9.417899 1.505119 2.572734 0.000000 5.754004 2.721725 4.437304 3.649718 7.250469 5.714123 2.195650 1.104229 2.787281 3.529734 3.344522 5.112397 6.427622 7.345004 4.971675 6.169728 7.104169 8.667917 8.441003 4.819138 9.150913 6.548249 6.895830 7.058037 8.093571 0.000000 5.983524 3.471994 5.539405 4.219057 8.555982 6.553033 2.194518 1.104959 2.698056 2.848725 4.217696 6.341522 7.735179 8.694811 6.152505 7.385831 8.391834 10.059232 9.774161 5.423441 10.540604 7.634271 7.655884 7.568933 9.003870 1.790895 0.000000 4.293243 2.937791 4.409261 2.712111 8.034743 4.918789 2.249839 1.106958 3.516172 2.852203 3.123455 5.472730 6.748096 7.896478 5.673707 7.038462 7.158795 9.170460 8.524954 3.761712 9.449172 7.633596 5.941489 5.826527 7.310770 1.784093 1.779389 0.000000 7.469094 2.644076 4.791902 4.856324 6.300585 6.927276 2.190875 3.487406 1.104021 2.748287 3.896840 4.903908 6.308565 6.844199 4.096991 4.989457 7.392572 8.266980 8.695342 6.203797 9.086664 4.842904 8.286212 8.683044 9.349637 3.791528 3.728613 4.389965 0.000000 7.465440 2.639301 4.782182 4.848553 6.299031 6.917145 2.190394 2.752786 1.104016 3.487543 3.888926 4.895834 6.294728 6.834410 4.100258 4.994624 7.371660 8.253773 8.672612 6.196041 9.067561 4.859122 8.277428 8.676956 9.339124 2.566058 3.026186 3.807175 1.785290 0.000000 7.551727 3.400960 5.778946 5.224793 7.779139 7.547040 2.206618 2.763841 1.105566 2.770299 4.620736 6.148735 7.598472 8.257773 5.484677 6.463371 8.573936 9.688216 9.928584 6.597808 10.435424 6.305688 8.832722 9.002163 10.051701 3.161743 2.480274 3.774817 1.797315 1.797310 0.000000 5.764604 2.718265 4.443693 3.666773 7.229912 5.731905 2.194781 3.529087 2.785010 1.104261 3.351683 5.109116 6.437959 7.343410 4.942584 6.136479 7.135756 8.674625 8.476158 4.835509 9.173880 6.497484 6.911361 7.070728 8.110355 4.364052 3.858005 3.860037 2.558237 3.786223 3.167773 0.000000 4.297743 2.932506 4.407475 2.720658 8.018680 4.925336 2.249341 2.853877 3.516404 1.106846 3.122954 5.465533 6.748416 7.890180 5.653804 7.016513 7.171864 9.168690 8.540067 3.768893 9.456766 7.603862 5.946660 5.830836 7.316017 3.860417 3.220570 2.685301 3.802443 4.389662 3.781121 1.783873 0.000000 5.984727 3.471467 5.542038 4.225296 8.547541 6.559404 2.195948 2.848343 2.701885 1.105022 4.220464 6.340614 7.740830 8.695197 6.140265 7.371573 8.407594 10.063705 9.792135 5.428733 10.552932 7.611513 7.660623 7.571506 9.009630 3.859483 2.676963 3.215502 3.022191 3.734574 2.491132 1.791025 1.780017 0.000000 4.143521 3.255547 1.040487 2.392508 4.844492 1.814040 4.557319 5.060425 5.666847 5.066535 2.049775 2.104474 2.594509 4.031649 3.393857 4.563518 2.500993 4.989093 3.854820 2.336747 4.927837 5.915267 3.132167 4.163518 3.777026 5.070889 6.142951 4.789871 5.744875 5.733910 6.644996 5.083518 4.791906 6.147889 0.000000 6.989552 2.186088 2.728645 4.222835 3.427835 5.425817 3.351249 4.401998 3.309777 4.376080 2.773035 2.153742 3.444937 3.870757 1.090182 2.201022 4.696543 5.302028 5.902483 5.262056 6.159061 2.762599 6.822738 7.642073 7.518855 4.198603 5.239838 4.984136 3.036998 3.051741 4.404706 4.151537 4.956447 5.219560 3.755863 0.000000 2.855840 2.599228 3.265519 1.018569 7.381916 3.289292 2.633986 2.646682 4.184577 2.661176 2.084753 4.567964 5.709214 7.008148 5.125481 6.558330 5.902619 8.192772 7.256696 2.054793 8.305173 7.430167 4.330107 4.292052 5.727133 3.289751 3.478062 1.976551 4.666191 4.659330 4.727946 3.311994 1.994941 3.487465 3.404533 4.672312 0.000000 5.249961 5.001817 2.622902 4.174935 4.693906 2.576015 6.377575 6.865366 7.376579 6.889578 3.881902 2.824405 2.203532 3.479506 4.209535 4.940900 1.095715 3.927122 2.148081 3.705964 3.435663 6.443128 3.260166 4.604690 3.078062 6.759105 7.960478 6.577081 7.362534 7.338624 8.400548 6.803087 6.598537 7.981989 1.864107 4.936675 5.192845 0.000000 10.094379 7.537344 5.876303 8.223352 2.576478 7.478437 8.985379 9.803369 9.171642 9.802582 7.152114 4.637251 3.457361 2.160314 4.798287 3.923221 3.925783 1.094444 3.452770 8.345492 2.184704 4.877939 8.277603 9.624454 7.830614 9.405399 10.806509 10.031692 8.794346 8.784028 10.263886 9.404563 10.025767 10.807472 6.020812 5.862358 9.140923 5.021249 0.000000 7.331921 7.343212 4.972817 6.628924 5.331337 4.753982 8.770483 9.273483 9.648833 9.299065 6.304797 4.714196 3.455045 3.941315 5.902813 6.120543 2.164669 3.434244 1.096157 6.020996 2.189403 7.600565 4.888170 6.248576 3.919563 9.072998 10.374978 9.003868 9.544123 9.517830 10.709784 9.119558 9.026287 10.398726 4.323343 6.844912 7.644476 2.465005 4.359850 0.000000 9.550630 8.385035 6.232379 8.331796 4.575831 6.886420 9.877111 10.541018 10.423046 10.555032 7.627877 5.408631 3.954097 3.455610 6.151862 5.768091 3.441735 2.166757 2.190581 8.030618 1.095681 7.022918 7.275566 8.654220 6.423127 10.213594 11.621766 10.504190 10.165071 10.144724 11.526693 10.239619 10.513591 11.635814 5.941209 7.231178 9.337434 4.330086 2.530285 2.517583 0.000000 9.697514 4.849897 5.249222 6.958637 3.179967 7.947455 5.688918 6.525383 5.002074 6.842141 5.519971 4.189434 4.836742 4.370034 2.865981 2.173776 6.248532 5.531162 7.075735 7.943680 6.771419 1.106568 9.293764 10.234988 9.762084 6.021033 7.165058 7.304426 4.649629 4.311666 5.881868 6.588260 7.597283 7.469108 6.180299 2.826413 7.383752 6.857245 5.584341 8.144539 7.673591 0.000000 9.661951 4.821384 5.229554 6.928299 3.198221 7.923151 5.657523 6.834551 4.977599 6.464066 5.492879 4.178731 4.841367 4.385891 2.848275 2.174890 6.256003 5.555177 7.091569 7.913841 6.794206 1.106295 9.268032 10.203762 9.741981 6.605680 7.456749 7.588699 4.272906 4.645582 5.858353 5.938123 7.238729 7.108319 6.161259 2.792200 7.351195 6.859698 5.613973 8.160708 7.700248 1.779691 0.000000 10.560977 6.007833 5.901468 7.913224 2.508045 8.528607 7.018194 8.015513 6.440482 7.981986 6.470018 4.610477 4.812207 3.898408 3.453329 2.152346 6.192613 4.768939 6.743172 8.741340 6.135366 1.100885 9.798984 10.875417 10.047034 7.599186 8.720242 8.710327 5.891482 5.912396 7.356304 7.537631 8.674219 8.691343 6.714695 3.825772 8.470604 7.002096 4.543338 7.839161 6.901678 1.795782 1.797074 0.000000 2.527641 7.312339 6.098705 4.909202 9.941133 3.402400 7.845018 7.667840 9.372082 7.672546 6.122182 7.320166 7.481967 8.887284 8.575043 9.778626 6.573480 9.394278 7.263354 3.574848 8.688117 11.115740 2.230010 1.087073 2.972506 8.008176 8.447553 6.707847 9.719518 9.714273 9.979418 8.019525 6.711394 8.449111 5.216158 8.728643 5.251897 5.481238 10.488002 6.859951 9.334234 11.311428 11.279043 11.930116 0.000000 4.703432 6.855201 4.744165 5.156780 7.349469 2.816062 7.974984 8.330424 9.243484 8.060172 5.580143 5.394661 4.911094 6.087458 6.780265 7.609022 3.665531 6.229219 3.934234 4.039227 5.317679 9.092377 2.158679 3.291594 1.105417 8.462664 9.349371 7.732681 9.270006 9.427888 10.145961 8.010132 7.423734 9.098393 3.737775 7.354488 6.024186 2.792617 7.282701 3.395233 5.839185 9.553459 9.370010 9.664721 3.734688 0.000000 4.700872 6.868975 4.762573 5.162910 7.382010 2.822444 7.984475 8.057352 9.253901 8.347350 5.593269 5.419095 4.933524 6.115205 6.809559 7.641845 3.674495 6.253844 3.938416 4.042853 5.332428 9.127252 2.158775 3.286191 1.105498 7.998296 9.096046 7.422383 9.452277 9.269763 10.153473 8.490477 7.745311 9.362618 3.754779 7.383179 6.026679 2.786367 7.310251 3.381891 5.850464 9.418212 9.569522 9.705260 3.725609 1.783980 0.000000 4.482378 7.805693 5.887293 5.766121 8.843060 3.434948 8.760241 8.829460 10.148277 8.834159 6.503421 6.726403 6.357395 7.582117 8.119998 9.043633 5.107405 7.717109 5.341774 4.444922 6.739204 10.518893 2.161938 2.716326 1.101791 8.956642 9.792552 8.060038 10.334479 10.326438 10.966620 8.968022 8.061846 9.794992 4.849141 8.600692 6.489944 4.154898 8.773259 4.663885 7.177914 10.860901 10.837523 11.140410 2.685757 1.790075 1.789896 0.000000 0.2198910 0.1623787 0.0955799 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= 296 296 296 296 296 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20100 NPrTT= 101169 LenC2= 17048 LenP2D= 51871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.80D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 295 296 296 296 296 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1407.57293910445 -1407.27863846138 0.294300643071 -1407.81292909340 -0.534290632022 -1408.07145556627 -0.258526472878 -1408.13400140022 -0.062545833941 -1408.15571770280 -0.021716302581 -1408.15908322487 -0.003365522070 -1408.15936582177 -0.000282596899 -1408.15942563859 -0.000059816826 -1408.15943378455 -0.000008145960 -1408.15941661550 0.000017169052 -1408.15943177828 -0.000015162779 -1408.15942570885 0.000006069431 -1408.15943275968 -0.000007050834 -1408.15943297297 -0.000000213287 -1408.15943297551 -0.000000002543 -1408.15943297580 -0.000000000291 -1408.15943297581 -0.000000000003 -1408.15943297589 -0.000000000079 -1408.15943298 19 1.404248679039e+03 -7.927685823203e+03 2.798889723582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 402653184 MDV= 402463003 LenX= 402463003 LenY= 402370146 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. 2.34206993e+00 8.34455480e-01 -3.89423857e-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 47 48 16 7 7 7 7 7 6 6 6 6 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 1 1 1 1 1 0.065009489 -0.017786970 -0.028086066 -0.030113583 0.005888825 -0.005505115 -0.014368957 0.005703924 -0.007196437 0.015023326 0.016782239 -0.015149739 -0.014446471 -0.027145571 0.015191560 -0.013140883 0.011507943 0.005368851 -0.000409428 0.005295338 0.001807445 0.021294577 -0.017936823 0.022141549 -0.002561793 -0.005208011 0.001873338 0.015863394 -0.015130069 -0.025364543 -0.017328756 -0.008434396 0.017679567 0.049391869 -0.027494182 0.004561058 0.016179201 0.016718501 -0.010883228 0.004305886 0.001611105 -0.000210874 0.012981967 0.002793174 0.001783763 -0.038211074 -0.006391616 0.008068089 -0.001845068 0.017191589 -0.009836886 -0.029830750 0.021081790 -0.008370013 0.021626632 0.008258115 -0.006735476 -0.040426652 -0.033952777 -0.000273098 -0.022907429 -0.009209040 0.007978312 -0.006623425 -0.005449421 0.004147758 -0.001581207 0.019625185 0.004746744 -0.006326933 0.031670177 0.014751225 -0.003317168 0.012370890 0.003554563 -0.003520696 0.001939331 0.002413532 0.002791809 -0.006577519 0.002302143 0.001757325 0.006249190 -0.001250231 -0.003634335 0.001016326 -0.004211405 -0.002288244 0.000063691 0.005366732 0.006322036 -0.002565616 -0.000641983 -0.004484277 0.003729573 0.000000973 0.007463962 0.003298938 0.000433159 0.000845142 -0.004120349 -0.003064655 0.006953266 0.007990779 0.002981152 0.006275149 -0.000896610 -0.005053774 0.000195482 -0.014120078 -0.006282846 0.007772833 -0.000785444 -0.001116926 -0.002263339 -0.004978681 0.003122058 0.001687962 0.005479601 -0.003482882 -0.005548142 0.003091355 -0.001206597 0.004711464 -0.003176744 0.006265581 0.004091543 -0.007002255 -0.001190935 -0.004007884 0.001541261 -0.000263567 0.001359410 0.002505380 0.000744842 -0.005150953 -0.001172238 -0.000197622 -0.002118828 0.000812544 0.007648633 0.002552553 0.005317645 0.000642270 0.065009489 0.013610671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1408.22361642062 -1408.22367126479 -0.000054844169 -1408.22380420386 -0.000132939079 -1408.22381556248 -0.000011358615 -1408.22381198666 0.000003575823 -1408.22381632122 -0.000004334564 -1408.22381648684 -0.000000165623 -1408.22381649036 -0.000000003516 -1408.22381649085 -0.000000000493 -1408.22381649097 -0.000000000115 -1408.22381649090 0.000000000068 -1408.22381649 11 1.402159463987e+03 -7.833120427257e+03 2.752894551092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 402653184 MDV= 402463003 LenX= 402463003 LenY= 402370146 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.139785 -14.066930 -14.028194 -14.023583 -13.977781 -13.970141 -10.024628 -10.020848 -9.964833 -9.955937 -9.953257 -9.943220 -9.928194 -9.925935 -9.912422 -9.912072 -9.901855 -9.901496 -9.899968 -9.898269 -9.898013 -9.893010 -9.883075 -9.881964 -9.873894 -7.741135 -5.763253 -5.758903 -5.751959 -0.944393 -0.900601 -0.858331 -0.841817 -0.823483 -0.761118 -0.750099 -0.733737 -0.715731 -0.706994 -0.684248 -0.661080 -0.639274 -0.632954 -0.625196 -0.621615 -0.603220 -0.583801 -0.561907 -0.547665 -0.536889 -0.531923 -0.501462 -0.487585 -0.478422 -0.464049 -0.448649 -0.439980 -0.427250 -0.421035 -0.415580 -0.405269 -0.398036 -0.396569 -0.394870 -0.391194 -0.389624 -0.373852 -0.372289 -0.364347 -0.362034 -0.357907 -0.351871 -0.351804 -0.342278 -0.337721 -0.335656 -0.331280 -0.327685 -0.319952 -0.304579 -0.304395 -0.302121 -0.301916 -0.294591 -0.279324 -0.269558 -0.259744 -0.255927 -0.216784 -0.210729 -0.205630 -0.199770 -0.182606 -0.179191 -0.073021 -0.058999 -0.046118 -0.033907 -0.016708 -0.000818 0.011859 0.026310 0.038796 0.057825 0.073622 0.086094 0.093780 0.105486 0.108477 0.109498 0.113077 0.113826 0.117953 0.123790 0.128227 0.131785 0.139094 0.142624 0.143564 0.150019 0.153185 0.154938 0.161320 0.162193 0.164194 0.165530 0.170177 0.183466 0.184331 0.188939 0.198163 0.206388 0.210101 0.215248 0.221284 0.224287 0.227709 0.230626 0.232236 0.235180 0.244429 0.248191 0.254408 0.255786 0.261203 0.266849 0.268241 0.274428 0.277423 0.281466 0.281879 0.288469 0.294079 0.297512 0.299825 0.299864 0.310670 0.315460 0.327332 0.333205 0.334601 0.344954 0.346836 0.350781 0.351818 0.359855 0.363146 0.364443 0.365663 0.371437 0.373925 0.381491 0.381786 0.384919 0.385204 0.397814 0.398269 0.399262 0.413698 0.416010 0.416793 0.424671 0.432337 0.434068 0.434401 0.444843 0.452076 0.459642 0.461489 0.465318 0.468482 0.485316 0.498567 0.503627 0.519510 0.519726 0.539272 0.542537 0.559260 0.569255 0.574561 0.580621 0.584708 0.597117 0.608357 0.613554 0.621985 0.633318 0.641121 0.656113 0.661538 0.683005 0.692346 0.692927 0.694538 0.714184 0.759672 0.764418 0.769213 0.777842 0.782525 0.801766 0.809168 0.825101 0.847147 0.855368 0.885805 0.901043 0.915942 0.932582 0.934577 0.940949 0.955880 0.962166 0.968996 0.979772 0.986427 1.001533 1.017492 1.033252 1.048323 1.056382 1.063249 1.072403 1.079895 1.080133 1.084622 1.113154 1.115367 1.119087 1.140530 1.151926 1.162865 1.168396 1.177768 1.189676 1.199542 1.211034 1.218490 1.236771 1.242379 1.265048 1.272709 1.295115 1.304869 1.307975 1.331127 1.384858 1.425831 1.437101 1.485797 1.506269 1.528441 1.562345 1.630122 5.067079 5.092207 5.177871 7.380868 22.311652 22.359876 22.416257 22.435792 22.507999 22.518169 22.575884 22.596070 22.607735 22.611870 22.633471 22.639893 22.646729 22.653638 22.655789 22.703412 22.718615 22.773145 22.799878 31.470352 31.511644 31.549445 31.584508 31.607735 191.634277 121.095996 22.044541 22.043637 22.045506 22.045239 22.045551 15.956180 15.959365 15.957130 15.962519 15.955856 15.954559 15.955666 15.953707 15.952682 15.955850 15.953507 15.955293 15.955776 15.956314 15.956357 15.954127 15.952088 15.955793 15.955364 18.392269 17.454314 17.459600 17.471406 1.842294 1.880781 1.886597 1.877241 1.876788 1.559399 2.149969 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 47 H 1S 2S 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|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|47 H 1S|2S|48 H 1S|2S 0.74107 1.22730 0.97825 1.00721 1.09509 0.83707 1.79596 1.79136 1.80768 0.21065 0.21137 0.20945 0.67512 0.61545 0.81692 0.49604 0.34485 0.87713 1.15960 0.83045 0.86076 0.76709 1.07767 0.93785 0.94766 0.24110 -0.02943 0.32690 1.15905 0.83114 0.81279 0.78375 0.95377 1.02923 1.15970 0.11914 0.19061 0.46599 1.15909 0.83117 0.81727 0.74509 0.98907 0.95529 1.18828 0.18456 0.05691 0.46708 1.15977 0.83026 0.88663 0.76581 1.13763 0.92734 0.85687 0.28225 -0.08113 0.29376 1.15961 0.83050 0.86730 0.75982 1.09079 0.92864 0.95014 0.27166 -0.00378 0.33574 1.17447 0.81408 0.73591 0.47967 0.81058 0.84470 0.86698 0.04925 0.03623 0.01194 1.17427 0.81427 0.72534 0.70080 0.89885 0.91156 0.89066 0.20378 0.20447 0.17231 1.17428 0.81420 0.72755 0.69608 0.90988 0.85965 0.92858 0.20490 0.13784 0.24359 1.17427 0.81427 0.72535 0.70046 0.90932 0.91188 0.87971 0.21945 0.20565 0.15558 1.17441 0.81436 0.77882 0.19329 0.80822 0.89015 0.83721 0.11712 0.01039 0.17067 1.17439 0.81394 0.76500 0.30737 0.82333 0.95986 0.78678 -0.07136 -0.11961 0.19679 1.17429 0.81377 0.74576 0.49911 0.90888 0.91155 0.80191 -0.15234 -0.14967 0.22802 1.17438 0.81380 0.76395 0.40942 0.91791 0.88148 0.77813 0.04887 0.07759 0.21824 1.17429 0.81394 0.74559 0.57235 0.93405 0.92922 0.78449 0.06589 0.15373 0.25314 1.17446 0.81396 0.76892 0.37980 0.89971 0.90367 0.73783 0.08903 -0.11631 0.21981 1.17434 0.81390 0.74832 0.57148 0.94563 0.91160 0.76682 0.14547 -0.00765 0.25787 1.17440 0.81400 0.75608 0.54547 0.93922 0.92116 0.74673 0.18940 0.01274 0.23361 1.17440 0.81407 0.75052 0.55276 0.91109 0.93621 0.76014 -0.00489 0.15367 0.25040 1.17445 0.81420 0.77037 0.45908 0.84698 0.86790 0.82800 0.12562 0.03885 0.23316 1.17441 0.81414 0.75469 0.53641 0.91918 0.93166 0.75476 0.04855 0.05010 0.25047 1.17420 0.81428 0.72573 0.72169 0.93889 0.87580 0.91798 0.25369 0.16379 0.20916 1.17444 0.81417 0.77414 0.23803 0.90334 0.84697 0.80456 -0.07826 -0.16059 0.19883 1.17438 0.81417 0.74430 0.69761 0.89557 0.85069 0.86825 0.10954 0.22375 0.31968 1.17418 0.81433 0.72442 0.72812 0.90708 0.89442 0.93682 0.19094 0.17447 0.22004 0.50829 0.24983 0.50973 0.26873 0.51594 0.29649 0.51009 0.26508 0.51001 0.26444 0.51165 0.29379 0.50830 0.25008 0.51574 0.29617 0.50970 0.26906 0.46867 0.12630 0.50332 0.17994 0.49304 0.18009 0.51834 0.24456 0.51269 0.22672 0.51677 0.26424 0.51605 0.25684 0.50747 0.26726 0.50773 0.26776 0.50776 0.24302 0.50584 0.21330 0.50568 0.25085 0.50574 0.25174 0.50932 0.25775 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 47 48 S N N N N N C C C C 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 H H H H H 0.262024 -0.119636 -0.505188 -0.393811 -0.059179 -0.190423 0.176196 -0.696307 -0.696554 -0.695941 0.205352 0.363514 0.218726 -0.083774 -0.426674 0.129117 -0.327798 -0.332800 -0.298374 -0.158591 -0.234370 -0.795213 0.484354 -0.697922 -0.764831 0.241880 0.221540 0.187571 0.224833 0.225549 0.194560 0.241619 0.188090 0.221239 0.405024 0.316738 0.326870 0.237103 0.260596 0.218999 0.227114 0.225270 0.224509 0.249221 0.280864 0.243466 0.242517 0.232932 0.00000 2.40971288e+00 7.03350946e-01 -1.80696722e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1249 1.7877 -0.4593 6.3970 -154.5276 -131.0352 -162.4528 -5.4810 -0.1915 0.2266 -5.1891 18.3033 -13.1143 -5.4810 -0.1915 0.2266 -64.2574 32.8904 -21.4045 -12.8991 13.1886 -11.9468 -44.7071 -26.8066 -8.6951 -4.5955 -8219.6143 -5818.2488 -421.5514 -275.6332 269.6853 14.3622 24.6523 313.8202 34.9289 -2151.9208 -1542.5301 -1170.5195 20.7343 70.2194 -39.3962 0 -1408.2238165 4.871E-9 1.021E-5 -3.8579447,13.6080909,-9.7501462,-4.0749529,-0.1423529,0.1684499 C01 [X(C19H23N5S1)] 2.4097129 0.7033509 -0.1806967 @ -0.000010802 0.000001122 0.000005716 0.000029589 0.000015039 -0.000002399 0.000028631 0.000026208 0.000026466 0.000031373 0.000010898 0.000007171 -0.000000699 0.000006838 -0.000008583 0.000005732 0.000013176 0.000006687 -0.000001464 -0.000008229 -0.000020720 0.000010189 0.000003584 0.000013229 -0.000008844 -0.000000986 0.000005015 0.000011555 0.000027488 0.000027996 -0.000041679 -0.000037602 -0.000026841 -0.000023946 0.000003387 0.000000469 0.000005380 -0.000005282 -0.000000422 -0.000006782 0.000003008 -0.000005270 0.000002687 0.000007088 0.000002913 0.000004496 -0.000003203 -0.000012766 -0.000001453 -0.000001957 -0.000001902 0.000007005 -0.000004494 -0.000005520 -0.000002981 0.000001830 -0.000002064 0.000001066 -0.000008230 -0.000003240 0.000004724 0.000004764 -0.000006245 0.000000508 0.000000040 0.000005675 0.000002284 -0.000009759 0.000007808 0.000002214 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AuxInfo=1/0/N:22,25,8,9,10,19,21,17,18,15,24,16,23,13,14,12,11,20,7,5,6,3,4,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,24.2/rA:48SN2NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s2s3s4;s3;s12;s5s13;s12;s5s15;s13;s14;s17;s1s4s6;s18s19;s16;s6;s1s23;s23;s8;s8;s8;s9;s9;s9;s10;s10;s10;s3;s15;s4;s17;s18;s19;s21;s22;s22;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000051233 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H23N5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.3017999999998 0 1 AuxInfo=1/0/N:22,25,8,9,10,19,21,17,18,15,24,16,23,13,14,12,11,20,7,5,6,3,4,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,24.2/rA:48SN2NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s2s3s4;s3;s12;s5s13;s12;s5s15;s13;s14;s17;s1s4s6;s18s19;s16;s6;s1s23;s23;s8;s8;s8;s9;s9;s9;s10;s10;s10;s3;s15;s4;s17;s18;s19;s21;s22;s22;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19531.inp" -scrdir="/scratch/" chk=000051233-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 000051233 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 32 14 14 14 14 14 12 12 12 12 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 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 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 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 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| 0.000215 0.000058 0.112679 0.024950 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.419316e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2269.8425714151 304 704 304 94 94 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 48 48 48 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 0 0 330.3017999999998 AuxInfo=1/0/N:22,25,8,9,10,19,21,17,18,15,24,16,23,13,14,12,11,20,7,5,6,3,4,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,24.2/rA:48SN2NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s2s3s4;s3;s12;s5s13;s12;s5s15;s13;s14;s17;s1s4s6;s18s19;s16;s6;s1s23;s23;s8;s8;s8;s9;s9;s9;s10;s10;s10;s3;s15;s4;s17;s18;s19;s21;s22;s22;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.222976 0.000000 4.702474 2.383252 0.000000 2.806897 2.436632 2.363931 0.000000 8.948147 5.358110 4.292444 6.602595 0.000000 2.674085 4.380837 2.727577 2.414871 6.601302 0.000000 5.489746 1.492791 3.799051 3.024471 6.714828 5.344081 0.000000 5.265955 2.534453 4.465514 3.246188 7.629744 5.542386 1.559174 0.000000 7.039771 2.413517 4.756197 4.499880 6.705380 6.713509 1.551939 2.515995 0.000000 5.270562 2.532249 4.468285 3.255763 7.618306 5.551305 1.559415 2.574989 2.516583 0.000000 4.223369 1.302984 1.396883 1.454315 5.299330 3.083062 2.507551 3.169327 3.690565 3.172803 0.000000 6.092331 2.999650 1.407012 3.733439 2.886148 3.918458 4.490193 5.305808 5.053376 5.303443 2.525409 0.000000 6.726185 4.436967 2.449635 4.772092 2.503337 4.214464 5.929738 6.675346 6.499819 6.680540 3.793939 1.456237 0.000000 8.170475 5.394416 3.754264 6.115973 1.392171 5.657318 6.857515 7.680731 7.154489 7.679472 4.997830 2.477953 1.447875 0.000000 7.108280 2.916995 2.483221 4.484582 2.452734 5.184732 4.264150 5.231721 4.384727 5.215575 3.065032 1.403556 2.454397 2.780947 0.000000 8.467332 4.292752 3.777083 5.900664 1.351153 6.377402 5.549037 6.521580 5.404555 6.503394 4.493908 2.459105 2.813711 2.342986 1.432914 0.000000 6.277023 5.239256 2.916225 4.893095 3.778271 3.612592 6.697619 7.297951 7.502719 7.315014 4.299718 2.553814 1.432337 2.476347 3.797851 4.242220 0.000000 9.027200 6.768910 4.932614 7.248833 2.409901 6.397903 8.246181 9.024058 8.584451 9.027360 6.258357 3.792095 2.483792 1.431632 4.212433 3.636998 2.831874 0.000000 7.360951 6.621943 4.314765 6.240857 4.235493 4.695995 8.088577 8.677599 8.846710 8.696683 5.698741 3.822069 2.463677 2.845174 4.915521 5.043844 1.399185 2.444786 0.000000 1.844374 3.738708 2.861613 1.381774 7.106674 1.329393 4.402829 4.484049 5.880550 4.492428 2.563162 4.248059 4.931250 6.366428 5.293518 6.633861 4.641794 7.298233 5.853867 0.000000 8.685297 7.290782 5.160324 7.307961 3.701372 6.011214 8.783135 9.463552 9.332446 9.475829 6.552872 4.312991 2.858458 2.461923 5.086650 4.803363 2.453568 1.397005 1.427968 7.091540 0.000000 9.619381 4.932286 5.029042 6.920062 2.447742 7.719366 5.917818 6.929091 5.363495 6.901699 5.467845 3.837982 4.329533 3.725043 2.545884 1.515827 5.757484 4.856332 6.514095 7.822780 6.136231 0.000000 2.651091 5.759270 4.106678 3.615579 7.735206 1.410039 6.626891 6.699070 8.049358 6.706422 4.471380 5.206086 5.260972 6.658889 6.525799 7.649325 4.354984 7.183231 5.139602 2.282994 6.548860 9.038768 0.000000 1.809591 6.246148 5.022300 3.864753 8.937812 2.352670 6.840847 6.734024 8.352425 6.739638 5.041970 6.267120 6.508374 7.933511 7.502403 8.725791 5.699249 8.530782 6.520182 2.508326 7.927716 10.045828 1.380789 0.000000 4.125221 6.817957 4.817424 4.915574 7.770898 2.512523 7.852242 8.000790 9.191877 8.008806 5.516066 5.625638 5.276652 6.533714 7.020647 7.944849 4.068106 6.756610 4.450771 3.676318 5.873176 9.417899 1.505119 2.572734 0.000000 5.754004 2.721725 4.437304 3.649718 7.250469 5.714123 2.195650 1.104230 2.787281 3.529734 3.344522 5.112396 6.427622 7.345004 4.971674 6.169728 7.104168 8.667917 8.441003 4.819139 9.150913 6.548249 6.895830 7.058038 8.093570 0.000000 5.983524 3.471995 5.539405 4.219057 8.555982 6.553034 2.194518 1.104959 2.698055 2.848725 4.217696 6.341522 7.735179 8.694810 6.152505 7.385831 8.391834 10.059233 9.774161 5.423442 10.540604 7.634272 7.655885 7.568934 9.003871 1.790895 0.000000 4.293243 2.937792 4.409262 2.712111 8.034744 4.918789 2.249839 1.106959 3.516172 2.852203 3.123455 5.472730 6.748097 7.896478 5.673707 7.038463 7.158795 9.170461 8.524954 3.761713 9.449173 7.633597 5.941489 5.826528 7.310770 1.784094 1.779389 0.000000 7.469094 2.644076 4.791903 4.856325 6.300585 6.927276 2.190874 3.487405 1.104021 2.748287 3.896840 4.903909 6.308565 6.844199 4.096992 4.989457 7.392572 8.266981 8.695342 6.203797 9.086665 4.842905 8.286212 8.683045 9.349637 3.791528 3.728612 4.389966 0.000000 7.465439 2.639300 4.782181 4.848553 6.299030 6.917145 2.190394 2.752786 1.104016 3.487543 3.888926 4.895833 6.294727 6.834409 4.100257 4.994623 7.371659 8.253773 8.672612 6.196040 9.067560 4.859122 8.277428 8.676956 9.339124 2.566058 3.026186 3.807176 1.785289 0.000000 7.551726 3.400960 5.778946 5.224793 7.779139 7.547040 2.206618 2.763841 1.105566 2.770298 4.620736 6.148734 7.598471 8.257772 5.484676 6.463371 8.573935 9.688215 9.928583 6.597807 10.435423 6.305688 8.832721 9.002164 10.051701 3.161743 2.480273 3.774818 1.797314 1.797310 0.000000 5.764603 2.718265 4.443693 3.666773 7.229911 5.731905 2.194781 3.529087 2.785009 1.104261 3.351682 5.109116 6.437959 7.343409 4.942584 6.136479 7.135756 8.674625 8.476157 4.835509 9.173880 6.497484 6.911361 7.070728 8.110355 4.364052 3.858005 3.860037 2.558238 3.786223 3.167773 0.000000 4.297742 2.932506 4.407475 2.720658 8.018680 4.925335 2.249341 2.853877 3.516404 1.106846 3.122954 5.465532 6.748416 7.890180 5.653804 7.016513 7.171863 9.168690 8.540067 3.768893 9.456766 7.603863 5.946660 5.830836 7.316016 3.860418 3.220570 2.685301 3.802443 4.389662 3.781121 1.783873 0.000000 5.984726 3.471467 5.542038 4.225296 8.547540 6.559404 2.195947 2.848343 2.701884 1.105022 4.220464 6.340613 7.740830 8.695196 6.140264 7.371573 8.407594 10.063705 9.792135 5.428733 10.552932 7.611513 7.660623 7.571506 9.009630 3.859483 2.676963 3.215502 3.022190 3.734573 2.491131 1.791025 1.780018 0.000000 4.143521 3.255547 1.040486 2.392508 4.844492 1.814040 4.557319 5.060425 5.666847 5.066535 2.049775 2.104474 2.594509 4.031649 3.393858 4.563519 2.500993 4.989093 3.854820 2.336746 4.927837 5.915268 3.132167 4.163518 3.777026 5.070889 6.142951 4.789871 5.744875 5.733909 6.644996 5.083518 4.791905 6.147889 0.000000 6.989552 2.186088 2.728646 4.222836 3.427835 5.425817 3.351250 4.401998 3.309778 4.376081 2.773035 2.153743 3.444936 3.870756 1.090181 2.201022 4.696542 5.302028 5.902483 5.262056 6.159060 2.762599 6.822738 7.642074 7.518855 4.198603 5.239838 4.984136 3.036999 3.051740 4.404706 4.151537 4.956447 5.219561 3.755863 0.000000 2.855840 2.599228 3.265519 1.018569 7.381915 3.289292 2.633986 2.646682 4.184577 2.661177 2.084753 4.567963 5.709214 7.008147 5.125481 6.558329 5.902618 8.192772 7.256695 2.054793 8.305173 7.430167 4.330107 4.292052 5.727133 3.289751 3.478063 1.976551 4.666191 4.659330 4.727945 3.311994 1.994941 3.487466 3.404533 4.672312 0.000000 5.249960 5.001817 2.622902 4.174935 4.693906 2.576014 6.377576 6.865367 7.376578 6.889578 3.881902 2.824405 2.203532 3.479507 4.209535 4.940900 1.095716 3.927123 2.148081 3.705964 3.435663 6.443128 3.260166 4.604690 3.078062 6.759105 7.960479 6.577081 7.362534 7.338624 8.400547 6.803087 6.598537 7.981989 1.864107 4.936674 5.192844 0.000000 10.094379 7.537344 5.876303 8.223352 2.576479 7.478437 8.985379 9.803369 9.171642 9.802582 7.152114 4.637251 3.457361 2.160315 4.798287 3.923222 3.925783 1.094444 3.452770 8.345491 2.184704 4.877939 8.277603 9.624454 7.830614 9.405399 10.806509 10.031692 8.794346 8.784028 10.263885 9.404563 10.025767 10.807471 6.020812 5.862357 9.140922 5.021249 0.000000 7.331922 7.343212 4.972816 6.628924 5.331337 4.753982 8.770483 9.273483 9.648833 9.299065 6.304797 4.714195 3.455045 3.941315 5.902814 6.120543 2.164669 3.434244 1.096156 6.020996 2.189402 7.600565 4.888170 6.248577 3.919563 9.072998 10.374979 9.003868 9.544124 9.517829 10.709783 9.119558 9.026287 10.398725 4.323343 6.844912 7.644475 2.465005 4.359850 0.000000 9.550631 8.385035 6.232379 8.331796 4.575831 6.886421 9.877112 10.541018 10.423046 10.555032 7.627877 5.408631 3.954097 3.455610 6.151863 5.768092 3.441735 2.166757 2.190581 8.030618 1.095681 7.022919 7.275567 8.654220 6.423126 10.213594 11.621766 10.504190 10.165072 10.144723 11.526693 10.239619 10.513591 11.635814 5.941209 7.231178 9.337433 4.330087 2.530285 2.517583 0.000000 9.697513 4.849896 5.249223 6.958638 3.179967 7.947455 5.688918 6.525383 5.002074 6.842141 5.519971 4.189434 4.836742 4.370033 2.865980 2.173776 6.248532 5.531162 7.075735 7.943680 6.771419 1.106567 9.293764 10.234989 9.762084 6.021033 7.165058 7.304426 4.649629 4.311666 5.881868 6.588260 7.597283 7.469107 6.180299 2.826413 7.383752 6.857245 5.584341 8.144538 7.673591 0.000000 9.661951 4.821384 5.229555 6.928300 3.198220 7.923151 5.657524 6.834552 4.977599 6.464067 5.492879 4.178732 4.841367 4.385891 2.848275 2.174890 6.256002 5.555177 7.091569 7.913841 6.794207 1.106294 9.268033 10.203762 9.741981 6.605680 7.456749 7.588700 4.272907 4.645582 5.858353 5.938123 7.238730 7.108319 6.161260 2.792200 7.351195 6.859699 5.613972 8.160707 7.700248 1.779691 0.000000 10.560977 6.007833 5.901469 7.913225 2.508045 8.528608 7.018194 8.015513 6.440482 7.981986 6.470019 4.610478 4.812207 3.898409 3.453329 2.152346 6.192613 4.768939 6.743173 8.741340 6.135366 1.100885 9.798985 10.875418 10.047034 7.599186 8.720242 8.710328 5.891483 5.912396 7.356304 7.537631 8.674220 8.691343 6.714695 3.825772 8.470604 7.002097 4.543338 7.839161 6.901678 1.795782 1.797074 0.000000 2.527641 7.312339 6.098705 4.909201 9.941133 3.402400 7.845017 7.667840 9.372081 7.672546 6.122182 7.320165 7.481968 8.887284 8.575043 9.778626 6.573480 9.394278 7.263354 3.574848 8.688117 11.115741 2.230010 1.087073 2.972507 8.008176 8.447553 6.707847 9.719518 9.714273 9.979417 8.019524 6.711393 8.449111 5.216157 8.728643 5.251897 5.481238 10.488002 6.859951 9.334234 11.311428 11.279043 11.930116 0.000000 4.703432 6.855201 4.744165 5.156780 7.349469 2.816063 7.974984 8.330424 9.243484 8.060173 5.580143 5.394661 4.911095 6.087459 6.780266 7.609023 3.665531 6.229219 3.934235 4.039227 5.317680 9.092378 2.158679 3.291593 1.105417 8.462664 9.349371 7.732681 9.270007 9.427888 10.145961 8.010132 7.423734 9.098393 3.737776 7.354488 6.024185 2.792617 7.282701 3.395233 5.839186 9.553459 9.370011 9.664722 3.734687 0.000000 4.700873 6.868976 4.762573 5.162910 7.382010 2.822444 7.984476 8.057353 9.253901 8.347350 5.593269 5.419095 4.933525 6.115205 6.809560 7.641845 3.674496 6.253844 3.938416 4.042853 5.332428 9.127253 2.158776 3.286191 1.105498 7.998296 9.096047 7.422383 9.452278 9.269763 10.153473 8.490477 7.745311 9.362619 3.754780 7.383179 6.026679 2.786367 7.310251 3.381892 5.850464 9.418213 9.569523 9.705261 3.725609 1.783980 0.000000 4.482378 7.805693 5.887292 5.766120 8.843060 3.434947 8.760241 8.829459 10.148277 8.834159 6.503421 6.726402 6.357395 7.582117 8.119998 9.043633 5.107405 7.717109 5.341774 4.444921 6.739205 10.518894 2.161937 2.716326 1.101791 8.956642 9.792552 8.060038 10.334479 10.326437 10.966619 8.968022 8.061846 9.794991 4.849140 8.600691 6.489943 4.154897 8.773259 4.663886 7.177915 10.860901 10.837523 11.140410 2.685757 1.790075 1.789896 0.000000 C19H23N5S 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 0 0 330.3017999999998 AuxInfo=1/0/N:22,25,8,9,10,19,21,17,18,15,24,16,23,13,14,12,11,20,7,5,6,3,4,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,24.2/rA:48SN2NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s7;s2s3s4;s3;s12;s5s13;s12;s5s15;s13;s14;s17;s1s4s6;s18s19;s16;s6;s1s23;s23;s8;s8;s8;s9;s9;s9;s10;s10;s10;s3;s15;s4;s17;s18;s19;s21;s22;s22;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2198910 0.1623787 0.0955799 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= 20100 NPrTT= 101169 LenC2= 17048 LenP2D= 51871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.80D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 294 296 296 296 296 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1407.68287691103 -1407.14718993823 0.535686972793 -1407.75712911990 -0.609939181664 -1408.10062286838 -0.343493748478 -1408.16788733277 -0.067264464392 -1408.21684062597 -0.048953293205 -1408.22275591994 -0.005915293967 -1408.22347933337 -0.000723413430 -1408.22362333034 -0.000143996975 -1408.22363575127 -0.000012420926 -1408.22369142681 -0.000055675541 -1408.22370504480 -0.000013617986 -1408.22370155353 0.000003491266 -1408.22370584491 -0.000004291376 -1408.22370598893 -0.000000144028 -1408.22370599294 -0.000000004000 -1408.22370599309 -0.000000000154 -1408.22370599312 -0.000000000027 -1408.22370599316 -0.000000000040 -1408.22370599 19 1.402159900210e+03 -7.833120710552e+03 2.752894532934e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 402653184 MDV= 402462499 LenX= 402462499 LenY= 402369642 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 740000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 8.61D+02 1.36D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 2.85D+02 3.22D+00. 144 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 1.28D+00 1.56D-01. 144 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 1.13D-03 4.02D-03. 96 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 1.90D-07 4.15D-05. 17 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 1.44D-11 4.23D-07. 2 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 3.31D-15 7.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 691 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.064 -4.990 370.015 -0.033 -0.715 130.833 646.076 -2.584 720.258 -0.353 -2.306 208.761 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9201.700S 2017-05-16T05:10:39.000+02:00 -88.13980 -14.06693 -14.02820 -14.02359 -13.97777 -13.97013 -10.02464 -10.02085 -9.96483 -9.95592 -9.95326 -9.94322 -9.92818 -9.92593 -9.91243 -9.91207 -9.90185 -9.90149 -9.89997 -9.89826 -9.89800 -9.89301 -9.88306 -9.88195 -9.87389 -7.74114 -5.76326 -5.75891 -5.75197 -0.94440 -0.90061 -0.85833 -0.84182 -0.82348 -0.76111 -0.75010 -0.73373 -0.71573 -0.70699 -0.68425 -0.66108 -0.63927 -0.63295 -0.62520 -0.62161 -0.60322 -0.58380 -0.56191 -0.54766 -0.53689 -0.53192 -0.50146 -0.48759 -0.47842 -0.46405 -0.44865 -0.43998 -0.42725 -0.42104 -0.41558 -0.40526 -0.39803 -0.39656 -0.39487 -0.39119 -0.38963 -0.37385 -0.37229 -0.36435 -0.36203 -0.35790 -0.35186 -0.35181 -0.34228 -0.33772 -0.33566 -0.33128 -0.32768 -0.31995 -0.30458 -0.30440 -0.30212 -0.30192 -0.29459 -0.27932 -0.26956 -0.25975 -0.25593 -0.21679 -0.21073 -0.20562 -0.19977 -0.18260 -0.17919 -0.07302 -0.05900 -0.04613 -0.03391 -0.01671 -0.00082 0.01185 0.02631 0.03880 0.05783 0.07363 0.08609 0.09380 0.10549 0.10848 0.10950 0.11308 0.11383 0.11796 0.12379 0.12823 0.13179 0.13909 0.14263 0.14356 0.15003 0.15319 0.15495 0.16131 0.16221 0.16421 0.16554 0.17017 0.18347 0.18433 0.18895 0.19816 0.20640 0.21012 0.21525 0.22129 0.22429 0.22770 0.23064 0.23225 0.23518 0.24445 0.24819 0.25439 0.25578 0.26119 0.26688 0.26824 0.27442 0.27743 0.28146 0.28187 0.28846 0.29408 0.29750 0.29983 0.29987 0.31070 0.31548 0.32733 0.33323 0.33459 0.34496 0.34683 0.35079 0.35182 0.35986 0.36314 0.36445 0.36566 0.37143 0.37393 0.38149 0.38179 0.38492 0.38525 0.39781 0.39824 0.39927 0.41371 0.41601 0.41680 0.42468 0.43234 0.43408 0.43440 0.44484 0.45207 0.45969 0.46145 0.46531 0.46848 0.48533 0.49858 0.50362 0.51951 0.51972 0.53926 0.54254 0.55927 0.56929 0.57456 0.58063 0.58471 0.59714 0.60837 0.61354 0.62201 0.63333 0.64113 0.65613 0.66154 0.68301 0.69234 0.69293 0.69457 0.71418 0.75966 0.76444 0.76921 0.77786 0.78250 0.80176 0.80916 0.82509 0.84714 0.85535 0.88581 0.90103 0.91595 0.93261 0.93458 0.94095 0.95587 0.96218 0.96900 0.97978 0.98641 1.00155 1.01748 1.03325 1.04836 1.05639 1.06326 1.07240 1.07990 1.08014 1.08462 1.11318 1.11536 1.11909 1.14053 1.15192 1.16285 1.16835 1.17777 1.18965 1.19952 1.21104 1.21847 1.23679 1.24239 1.26504 1.27269 1.29511 1.30488 1.30797 1.33110 1.38483 1.42582 1.43711 1.48580 1.50626 1.52840 1.56233 1.63017 5.06708 5.09220 5.17784 7.38085 22.31165 22.35988 22.41625 22.43579 22.50800 22.51818 22.57589 22.59607 22.60774 22.61187 22.63348 22.63990 22.64673 22.65364 22.65579 22.70341 22.71862 22.77315 22.79988 31.47035 31.51163 31.54944 31.58451 31.60774 191.63427 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 47 48 S N N N N N C C C C 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 H H H H H 0.262098 -0.119850 -0.505269 -0.393766 -0.059299 -0.190372 0.176527 -0.696397 -0.696427 -0.695877 0.205474 0.363724 0.218284 -0.083574 -0.426798 0.129331 -0.327583 -0.332820 -0.298297 -0.158942 -0.234341 -0.795202 0.484445 -0.697950 -0.764806 0.241862 0.221537 0.187555 0.224797 0.225495 0.194508 0.241568 0.188041 0.221192 0.405055 0.316696 0.326850 0.237089 0.260615 0.218970 0.227100 0.225249 0.224502 0.249217 0.280888 0.243465 0.242511 0.232922 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 S N N N N N C C C C C C C C C C C C C C C C C C C 0.262098 -0.119850 -0.100213 -0.066915 -0.059299 -0.190372 0.176527 -0.045443 -0.051627 -0.045076 0.205474 0.363724 0.218284 -0.083574 -0.110102 0.129331 -0.090494 -0.072205 -0.079327 -0.158942 -0.007241 -0.096235 0.484445 -0.417062 -0.045908 0.00000 -2.47698338e+00 -4.45031857e-01 8.94451603e-03 3.48063759e+02 -4.99002793e+00 3.70014546e+02 -3.28630616e-02 -7.15217924e-01 1.30833257e+02 -12.5693 -6.4935 -5.9920 -0.0018 -0.0017 -0.0011 7.0664 17.7518 30.2419 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.1122 17.6675 29.9051 32.6353 58.3626 65.7605 77.8231 86.3516 102.2662 129.0359 143.7968 148.3072 161.7993 181.8953 182.9109 192.3013 197.5492 216.8576 233.2730 250.6604 253.2665 267.2370 275.8769 311.6116 344.2330 358.8476 367.9593 410.0700 434.7064 435.6087 459.0171 469.5966 475.5163 481.8411 522.1326 522.8070 525.1143 536.0908 555.8230 617.5193 621.3218 627.8115 641.3184 659.7453 662.6064 667.0455 727.4530 730.2502 759.8032 766.3011 783.3481 789.0727 809.4480 815.3825 863.7443 866.7633 898.1468 906.6645 909.4229 938.8363 942.9850 957.3037 961.0599 973.2344 983.9808 990.2484 998.8484 1003.2349 1017.1660 1027.7994 1033.2126 1046.0285 1049.4011 1087.1345 1121.7206 1133.1339 1166.4283 1176.4184 1188.0985 1197.7448 1212.4898 1217.1392 1249.2611 1271.4782 1278.6556 1313.1219 1345.8715 1373.6734 1376.7107 1378.7730 1390.2894 1392.1399 1401.4944 1402.8177 1426.3316 1447.4459 1448.0373 1450.0709 1458.3471 1459.0961 1461.0845 1462.9553 1464.7449 1466.1490 1477.3021 1482.8819 1492.8869 1505.3358 1543.7184 1549.8793 1562.1823 1579.9473 1616.8334 1638.5461 1678.2730 2974.5201 2977.7466 2979.6048 2985.0340 2987.2181 3056.8153 3060.2822 3066.2347 3068.2382 3083.1386 3087.2409 3093.8355 3094.3625 3107.2938 3115.1584 3119.8399 3133.8786 3148.6062 3167.6694 3170.2500 3188.8226 3248.8410 3579.8890 2.3594 4.7659 4.1371 4.7857 5.2209 1.1071 4.1566 2.9647 2.3079 2.9110 4.6975 1.1015 1.8108 4.3285 4.3379 1.5935 2.0811 3.0714 4.3841 2.6285 1.4048 2.2523 3.2943 4.8844 3.3227 2.5335 2.8476 2.8853 3.5220 4.7291 2.3202 5.3754 1.7598 3.8961 8.7958 3.1351 5.6366 3.5972 5.4076 4.1973 7.1899 5.2903 5.1995 3.3935 5.6782 7.6771 1.2536 5.3845 5.5069 1.4352 5.7837 2.7025 5.0134 3.8689 4.6354 1.7107 1.6667 1.1893 1.6997 1.2865 1.2102 4.1664 1.3426 5.0797 3.7884 1.3184 1.7285 1.5732 1.4031 1.4433 2.2057 1.5939 1.4999 3.9050 1.9268 1.7325 1.5436 1.7120 1.4339 2.3456 3.1564 2.9671 2.8016 4.0145 1.9255 5.0987 3.1568 1.2133 1.1793 1.6319 3.1664 4.9523 1.2019 1.2567 2.0634 1.5402 1.0532 2.0804 1.0722 1.0554 1.0438 1.3895 1.1699 1.0485 1.0626 1.0851 1.1293 3.0163 5.2833 6.2702 6.0913 5.0621 4.6905 3.3522 1.9520 1.0365 1.0358 1.0379 1.0359 1.0374 1.0970 1.0973 1.0968 1.0984 1.1000 1.1007 1.0996 1.0999 1.0986 1.0983 1.0852 1.0903 1.0951 1.0985 1.0842 1.0924 1.0968 1.0766 0.0001 0.0009 0.0022 0.0030 0.0105 0.0028 0.0148 0.0130 0.0142 0.0286 0.0572 0.0143 0.0279 0.0844 0.0855 0.0347 0.0479 0.0851 0.1406 0.0973 0.0531 0.0948 0.1477 0.2794 0.2320 0.1922 0.2272 0.2859 0.3921 0.5287 0.2880 0.6984 0.2345 0.5330 1.4128 0.5049 0.9157 0.6091 0.9843 0.9430 1.6353 1.2285 1.2600 0.8703 1.4688 2.0126 0.3908 1.6917 1.8731 0.4966 2.0910 0.9914 1.9354 1.5155 2.0376 0.7572 0.7921 0.5760 0.8282 0.6681 0.6341 2.2496 0.7306 2.8348 2.1611 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