Gaussian 09 GINC-KIMIK2020 CBGUSER 000292355 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 329.11869999999976 0 1 AuxInfo=1/0/N:13,14,9,10,23,15,16,11,12,22,6,7,20,21,17,8,19,18,2,1,4,5,3/E:(1,2)(3,4)(6,7)(8,9)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:44ClClNN2N2CCC3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s3;s6;s7;s8;s8;s9;s10;s11;s12;s4s15s16;s5;s1s18;s18;s2s20;s19;s21s22;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7699.inp" -scrdir="/scratch/" chk=000292355.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292355 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 35 35 14 14 14 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 34.9688527 34.9688527 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 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 3 3 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 20 20 21 22 22 23 19 21 6 7 8 5 17 18 9 24 25 10 26 27 11 12 13 28 29 14 30 31 15 32 16 33 34 35 36 37 38 39 17 40 17 41 19 20 22 21 42 23 23 43 44 1.7165 1.7256 1.4853 1.4852 1.3888 1.2553 1.4243 1.4412 1.5397 1.1148 1.1127 1.5397 1.1148 1.1128 1.4257 1.4253 1.5242 1.1074 1.1093 1.5242 1.1075 1.1093 1.3831 1.0874 1.3839 1.0872 1.0966 1.0961 1.0973 1.0974 1.0965 1.0961 1.4137 1.0943 1.4143 1.0934 1.4103 1.4059 1.397 1.3948 1.0916 1.3974 1.3978 1.0915 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 4 3 3 3 9 9 24 3 3 3 10 10 26 3 3 11 6 6 6 13 13 28 7 7 7 14 14 30 8 8 15 8 8 16 9 9 9 34 34 35 10 10 10 37 37 38 11 11 17 12 12 17 4 4 15 5 5 19 1 1 18 18 18 21 2 2 20 19 19 23 21 21 22 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 8 8 17 18 9 24 25 24 25 25 10 26 27 26 27 27 11 12 12 13 28 29 28 29 29 14 30 31 30 31 31 15 32 32 16 33 33 34 35 36 35 36 36 37 38 39 38 39 39 17 40 40 17 41 41 15 16 16 19 20 20 18 22 22 21 42 42 20 23 23 23 43 43 22 44 44 116.0643 121.9605 121.9743 118.5309 117.372 111.1418 109.8389 109.1395 110.2878 110.3868 105.9072 111.1903 109.8128 109.1069 110.2935 110.3833 105.9123 120.6909 120.713 118.596 111.0232 110.09 109.8795 110.182 110.1669 105.3511 111.0318 110.0866 109.8854 110.1749 110.1771 105.3357 120.4474 120.2338 119.3188 120.4915 120.2259 119.2825 111.8957 111.9973 110.9491 107.5409 107.0269 107.163 110.9447 111.9044 111.9891 107.0359 107.1552 107.5438 120.6355 120.1392 119.2253 120.5513 120.1899 119.2587 125.9079 114.8144 119.2776 117.9882 122.3926 119.2525 119.911 118.943 121.1435 118.6215 120.2545 121.124 118.7302 118.7989 122.4705 119.7084 120.0793 120.2123 118.7967 120.6835 120.5197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 17 5 5 4 4 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 12 12 3 3 11 11 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 32 32 8 8 33 33 11 11 40 40 12 12 41 41 5 5 20 20 5 5 19 19 1 1 18 18 18 18 42 42 2 2 20 20 19 19 43 43 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 5 17 17 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 9 24 25 9 24 25 10 26 27 10 26 27 11 12 11 12 18 15 16 19 20 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 15 32 15 32 16 33 16 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 17 40 17 40 17 41 17 41 4 16 4 16 4 15 4 15 1 22 1 22 21 42 21 42 23 43 23 43 2 23 2 23 22 44 22 44 21 44 21 44 92.5933 -145.0808 -29.3824 -87.7625 34.5634 150.2619 92.2221 -145.4302 -29.7587 -87.4222 34.9256 150.5971 1.6973 -178.3464 -178.6794 1.2769 178.6201 -0.7495 179.1177 129.1305 -57.8797 179.6031 -58.1126 57.4818 57.5376 179.8219 -64.5837 -59.1494 63.1349 178.7293 179.5596 -58.1617 57.4156 57.4904 179.7691 -64.6536 -59.2042 63.0746 178.6518 179.9862 -0.0812 0.0289 179.9616 -179.8665 0.2486 0.0908 -179.7942 -60.5566 60.2859 179.985 177.2125 -61.9449 57.7541 61.3973 -177.7601 -58.0611 179.9908 -60.5366 60.3101 57.7633 177.2359 -61.9174 -58.0351 61.4375 -177.7158 -0.2359 179.7588 179.8308 -0.1745 -0.0033 -179.9181 179.8828 -0.032 -179.8166 0.3216 0.1887 -179.673 179.9224 -0.201 -0.162 179.7146 -8.0532 172.5285 178.7303 -0.688 -171.9335 8.1433 0.9709 -178.9523 -179.4429 0.5768 -0.0191 -179.9994 179.6228 -0.5861 -0.4547 179.3364 179.675 -0.1964 -0.116 -179.9874 0.4194 -179.7089 -179.6003 0.2714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 264 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 44 44 44 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= 17766 NPrTT= 88115 LenC2= 13394 LenP2D= 40520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.87D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00247 0.00442 0.00446 0.00493 0.00582 0.00829 0.00913 0.01394 0.01765 0.01797 0.01816 0.01862 0.01964 0.01967 0.01983 0.02041 0.02078 0.02079 0.02098 0.02111 0.02117 0.02125 0.02131 0.02150 0.02158 0.02200 0.02761 0.03589 0.03599 0.03862 0.04071 0.04832 0.04852 0.05298 0.05316 0.05523 0.05526 0.05553 0.05555 0.06583 0.08189 0.08205 0.09535 0.09589 0.12088 0.12114 0.12970 0.13120 0.14843 0.15987 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16010 0.16020 0.16043 0.16108 0.17479 0.21880 0.21978 0.22005 0.22037 0.22369 0.22679 0.23004 0.23662 0.24132 0.24760 0.24998 0.25000 0.25004 0.25027 0.25180 0.25377 0.25786 0.28014 0.28564 0.28700 0.29548 0.29968 0.30435 0.32138 0.32320 0.32352 0.32545 0.32679 0.32793 0.32871 0.32882 0.33431 0.33978 0.33991 0.34005 0.34069 0.34090 0.34116 0.34174 0.34315 0.34406 0.34429 0.34640 0.34656 0.34841 0.35131 0.35175 0.39397 0.40027 0.40236 0.41301 0.41746 0.42134 0.42737 0.42766 0.44912 0.45424 0.45847 0.46232 0.47072 0.48622 0.50650 0.74191 RFO step: Lambda=-6.05636817D-07. 1 2 3 0.00160487 0.00000261 0.00000000 0.00000120 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.43355 3.45736 2.79484 2.79442 2.63079 2.49164 2.66354 2.69182 2.92873 2.09030 2.09181 2.92914 2.09047 2.09167 2.72475 2.71583 2.91613 2.09339 2.09066 2.91652 2.09329 2.09069 2.63609 2.06639 2.64324 2.06501 2.09070 2.09109 2.08683 2.08697 2.09065 2.09095 2.70178 2.06849 2.69075 2.06982 2.68957 2.69892 2.66157 2.63959 2.06649 2.66896 2.66887 2.06632 2.06575 2.03016 2.12872 2.12427 2.00593 1.98892 1.98711 1.91724 1.87977 1.92001 1.90307 1.85121 1.98478 1.91631 1.88141 1.92037 1.90303 1.85284 2.11535 2.11932 2.04851 1.95008 1.90230 1.90820 1.92071 1.92303 1.85707 1.95015 1.90180 1.90870 1.92018 1.92304 1.85752 2.11865 2.09580 2.06863 2.10923 2.10203 2.07183 1.94164 1.94323 1.93799 1.87945 1.87883 1.87981 1.93846 1.94137 1.94307 1.87882 1.87953 1.87968 2.10701 2.11138 2.06475 2.11782 2.10593 2.05941 2.18884 2.02922 2.06512 2.06402 2.16225 2.05691 2.10108 2.05762 2.12449 2.08925 2.05331 2.14062 2.07962 2.06653 2.13703 2.09407 2.09141 2.09770 2.06461 2.11088 2.10769 1.63919 -2.48198 -0.47322 -1.51074 0.65127 2.66004 1.62412 -2.49901 -0.48791 -1.50916 0.65090 2.66200 0.08382 -3.06002 -3.06657 0.07278 3.13651 -0.00375 3.14025 3.13084 -0.01565 -3.12696 -1.00052 1.02280 0.99571 3.12215 -1.13771 -1.02761 1.09884 3.12216 -3.13501 -1.00953 1.01433 0.99032 3.11581 -1.14352 -1.03513 1.09036 3.11422 3.13974 0.01336 0.00031 -3.12607 -3.13354 0.02235 0.00589 -3.12140 -1.05303 1.04347 3.13797 3.11436 -1.07233 1.02216 1.07186 -3.11482 -1.02033 3.13239 -1.05847 1.03803 1.01753 3.10986 -1.07682 -1.02520 1.06713 -3.11955 -0.00597 -3.13649 3.12064 -0.00988 -0.00650 -3.14022 3.12104 -0.01268 -3.13372 0.00542 -0.00291 3.13623 3.14015 0.00079 -0.00911 3.13471 -0.00513 3.13709 3.14106 0.00009 -3.13664 0.00367 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0.00012 -0.00038 0.00035 0.00056 0.00068 -0.00043 -0.00021 -0.00009 0.00033 0.00018 0.00018 0.00110 0.00095 0.00095 0.00034 0.00072 -0.00047 -0.00010 -0.00012 0.00065 0.00117 -0.00001 0.00185 0.00110 0.00079 0.00086 0.00081 0.00050 0.00057 0.00102 0.00071 0.00078 0.00107 0.00092 0.00097 0.00119 0.00104 0.00109 0.00126 0.00111 0.00116 0.00046 -0.00018 0.00010 -0.00054 -0.00005 0.00020 0.00031 0.00056 0.00000 -0.00010 -0.00006 0.00028 0.00018 0.00022 0.00028 0.00018 0.00022 -0.00038 -0.00030 -0.00041 -0.00026 -0.00018 -0.00029 -0.00044 -0.00036 -0.00046 -0.00004 -0.00065 0.00059 -0.00002 -0.00080 0.00027 -0.00104 0.00003 0.00011 -0.00042 0.00071 0.00018 0.00036 0.00084 -0.00068 -0.00020 0.00092 0.00130 -0.00082 -0.00045 -0.00129 -0.00096 0.00056 0.00089 0.00051 0.00012 0.00015 -0.00024 0.00019 -0.00039 -0.00016 -0.00074 -0.00050 -0.00022 0.00008 0.00035 0.00004 -0.00023 0.00044 0.00016 0.00049 0.00044 0.00001 -0.00013 0.00008 0.00028 0.00028 0.00037 0.00012 -0.00008 0.00006 0.00007 -0.00003 0.00008 0.00008 -0.00006 0.00017 -0.00003 -0.00003 0.00008 -0.00001 -0.00004 -0.00003 -0.00003 0.00003 0.00002 -0.00003 -0.00002 -0.00005 -0.00006 -0.00004 -0.00001 -0.00004 -0.00007 -0.00011 -0.00001 -0.00016 0.00011 -0.00029 -0.00006 0.00004 -0.00002 -0.00010 0.00002 0.00003 0.00019 0.00008 -0.00027 -0.00022 -0.00023 -0.00003 0.00019 0.00022 0.00000 -0.00032 -0.00006 0.00018 -0.00007 0.00019 -0.00017 -0.00011 -0.00002 0.00020 -0.00006 -0.00015 0.00005 -0.00016 0.00018 -0.00024 0.00005 0.00014 -0.00003 -0.00007 -0.00006 -0.00013 0.00010 0.00019 0.00016 0.00007 -0.00023 0.00005 0.00008 -0.00013 -0.00005 -0.00001 -0.00010 -0.00005 0.00012 0.00010 -0.00018 0.00001 -0.00001 0.00016 0.00012 -0.00009 -0.00014 0.00011 0.00004 -0.00001 0.00004 -0.00004 -0.00014 0.00006 0.00008 -0.00020 0.00025 -0.00005 -0.00047 0.00035 0.00012 -0.00001 -0.00012 0.00013 0.00000 0.00012 -0.00012 -0.00006 0.00017 -0.00011 0.00012 0.00027 -0.00039 0.00125 0.00138 0.00153 0.00108 0.00120 0.00135 0.00163 0.00148 0.00152 0.00180 0.00165 0.00169 0.00087 0.00106 0.00069 0.00088 -0.00147 0.00093 0.00138 -0.00241 -0.00109 0.00164 0.00126 0.00143 0.00142 0.00104 0.00120 0.00167 0.00129 0.00146 0.00137 0.00115 0.00130 0.00147 0.00124 0.00140 0.00165 0.00143 0.00158 0.00044 -0.00009 0.00025 -0.00028 -0.00008 0.00029 0.00011 0.00048 -0.00016 -0.00027 -0.00022 0.00017 0.00007 0.00012 0.00012 0.00002 0.00007 -0.00035 -0.00026 -0.00038 -0.00016 -0.00007 -0.00018 -0.00037 -0.00028 -0.00040 -0.00001 -0.00074 0.00051 -0.00022 -0.00071 0.00042 -0.00107 0.00005 -0.00012 -0.00057 0.00059 0.00014 0.00052 0.00093 -0.00058 -0.00016 0.00006 0.00067 -0.00118 -0.00058 -0.00063 -0.00014 0.00069 0.00118 0.00076 0.00032 0.00017 -0.00027 0.00017 -0.00041 -0.00035 -0.00093 -0.00059 -0.00051 -0.00001 0.00006 0.00014 0.00006 0.00058 0.00050 3.43404 3.45780 2.79485 2.79429 2.63086 2.49192 2.66382 2.69219 2.92886 2.09022 2.09186 2.92920 2.09043 2.09175 2.72482 2.71578 2.91630 2.09336 2.09063 2.91660 2.09329 2.09065 2.63606 2.06636 2.64327 2.06503 2.09067 2.09108 2.08678 2.08690 2.09062 2.09094 2.70175 2.06841 2.69064 2.06981 2.68941 2.69903 2.66128 2.63953 2.06653 2.66895 2.66877 2.06634 2.06578 2.03035 2.12880 2.12401 2.00571 1.98870 1.98708 1.91743 1.87999 1.92002 1.90275 1.85115 1.98496 1.91623 1.88159 1.92020 1.90292 1.85282 2.11555 2.11927 2.04836 1.95012 1.90214 1.90837 1.92048 1.92307 1.85721 1.95013 1.90173 1.90865 1.92006 1.92314 1.85771 2.11882 2.09587 2.06841 2.10928 2.10211 2.07170 1.94158 1.94321 1.93789 1.87940 1.87896 1.87991 1.93829 1.94138 1.94306 1.87898 1.87965 1.87959 2.10686 2.11148 2.06479 2.11781 2.10597 2.05937 2.18870 2.02928 2.06520 2.06382 2.16250 2.05686 2.10061 2.05796 2.12461 2.08924 2.05319 2.14075 2.07963 2.06664 2.13692 2.09401 2.09158 2.09759 2.06473 2.11115 2.10730 1.64044 -2.48060 -0.47169 -1.50966 0.65248 2.66139 1.62574 -2.49753 -0.48639 -1.50736 0.65255 2.66369 0.08468 -3.05896 -3.06588 0.07366 3.13503 -0.00282 -3.14156 3.12842 -0.01674 -3.12532 -0.99926 1.02423 0.99712 3.12318 -1.13651 -1.02594 1.10013 3.12362 -3.13364 -1.00838 1.01564 0.99179 3.11705 -1.14212 -1.03348 1.09178 3.11580 3.14018 0.01327 0.00056 -3.12635 -3.13362 0.02264 0.00600 -3.12093 -1.05319 1.04320 3.13774 3.11453 -1.07226 1.02228 1.07199 -3.11480 -1.02026 3.13203 -1.05873 1.03766 1.01737 3.10979 -1.07700 -1.02557 1.06685 -3.11995 -0.00598 -3.13723 3.12115 -0.01010 -0.00721 -3.13980 3.11996 -0.01263 -3.13383 0.00485 -0.00231 3.13637 3.14068 0.00173 -0.00968 3.13455 -0.00507 3.13775 3.13988 -0.00049 -3.13728 0.00354 0.00076 3.14157 -3.14069 0.00103 -0.00029 3.14143 3.14029 -0.00027 -0.00048 -3.14104 -3.14108 0.00030 -0.00052 3.14087 0.00079 -3.14060 -3.14094 0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000035 0.006709 0.001605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.520668e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 20 20 21 22 22 23 19 21 6 7 8 5 17 18 9 24 25 10 26 27 11 12 13 28 29 14 30 31 15 32 16 33 34 35 36 37 38 39 17 40 17 41 19 20 22 21 42 23 23 43 44 1.817 1.8296 1.479 1.4787 1.3922 1.3185 1.4095 1.4245 1.5498 1.1061 1.1069 1.55 1.1062 1.1069 1.4419 1.4372 1.5431 1.1078 1.1063 1.5434 1.1077 1.1063 1.395 1.0935 1.3987 1.0928 1.1063 1.1066 1.1043 1.1044 1.1063 1.1065 1.4297 1.0946 1.4239 1.0953 1.4233 1.4282 1.4084 1.3968 1.0935 1.4124 1.4123 1.0934 1.0931 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 6 7 5 4 3 3 3 9 9 24 3 3 3 10 10 26 3 3 11 6 6 6 13 13 28 7 7 7 14 14 30 8 8 15 8 8 16 9 9 9 34 34 35 10 10 10 37 37 38 11 11 17 12 12 17 4 4 15 5 5 19 1 1 18 18 18 21 2 2 20 19 19 23 21 21 22 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 8 8 17 18 9 24 25 24 25 25 10 26 27 26 27 27 11 12 12 13 28 29 28 29 29 14 30 31 30 31 31 15 32 32 16 33 33 34 35 36 35 36 36 37 38 39 38 39 39 17 40 40 17 41 41 15 16 16 19 20 20 18 22 22 21 42 42 20 23 23 23 43 43 22 44 44 116.3196 121.9667 121.7119 114.9312 113.957 113.853 109.85 107.703 110.0087 109.0377 106.0667 113.7195 109.7962 107.7967 110.0289 109.0355 106.1602 121.2008 121.4282 117.3709 111.7311 108.9939 109.3317 110.0488 110.1814 106.4024 111.7356 108.9652 109.3607 110.0183 110.1822 106.4283 121.3898 120.0807 118.5239 120.8501 120.4376 118.7073 111.2475 111.3387 111.0385 107.6846 107.6492 107.7052 111.0658 111.2325 111.3299 107.6487 107.6891 107.6975 120.7225 120.973 118.3015 121.342 120.6607 117.9958 125.4114 116.2656 118.3228 118.2596 123.8878 117.852 120.3829 117.8927 121.7244 119.7054 117.6461 122.6485 119.1537 118.4033 122.4429 119.9816 119.829 120.1894 118.2937 120.9445 120.7618 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 17 5 5 4 4 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 12 12 3 3 11 11 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 32 32 8 8 33 33 11 11 40 40 12 12 41 41 5 5 20 20 5 5 19 19 1 1 18 18 18 18 42 42 2 2 20 20 19 19 43 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 5 17 17 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 9 24 25 9 24 25 10 26 27 10 26 27 11 12 11 12 18 15 16 19 20 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 15 32 15 32 16 33 16 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 17 40 17 40 17 41 17 41 4 16 4 16 4 15 4 15 1 22 1 22 21 42 21 42 23 43 23 43 2 23 2 23 22 44 22 44 21 44 21 93.9189 -142.2068 -27.1133 -86.5591 37.3153 152.4088 93.0549 -143.183 -27.9553 -86.4685 37.2936 152.5213 4.8023 -175.3265 -175.7013 4.17 179.7087 -0.215 -180.077 179.3837 -0.8969 -179.1618 -57.3256 58.6023 57.0497 178.8859 -65.1861 -58.8774 62.9588 178.8867 -179.6229 -57.8418 58.1171 56.7414 178.5225 -65.5186 -59.3084 62.4728 178.4316 179.8938 0.7656 0.0175 -179.1107 -179.5385 1.2807 0.3375 -178.8433 -60.334 59.7866 179.7922 178.4394 -61.44 58.5655 61.4133 -178.4661 -58.4605 179.4727 -60.6459 59.475 58.3004 178.1818 -61.6974 -58.7395 61.142 -178.7372 -0.342 -179.7076 178.7994 -0.5662 -0.3725 -179.9214 178.8223 -0.7267 -179.5487 0.3108 -0.1665 179.693 179.9176 0.0453 -0.5218 179.6059 -0.2938 179.7418 179.9696 0.0053 -179.7165 0.2105 0.004 179.9309 -179.9917 0.0411 -0.0265 180.0063 179.9155 0.0081 -0.0076 -179.915 -179.9369 0.0467 -0.0289 179.9548 0.0374 -179.9463 -179.9955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 329.11869999999976 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H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|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 0.74381 1.22405 0.97433 1.00983 1.08936 0.91900 1.79985 1.79898 1.79016 0.22703 0.22764 0.22793 0.89252 0.87541 0.76826 0.85836 0.88085 0.67412 0.74381 1.22405 0.97425 1.01010 1.08606 0.92511 1.79902 1.79898 1.79109 0.22722 0.22774 0.22790 0.88059 0.87442 0.77934 0.85884 0.88785 0.70236 1.15912 0.83112 0.80901 0.73912 0.94703 0.94558 1.19156 0.02505 0.07926 0.42061 1.15986 0.83006 0.90082 0.80854 0.95661 1.12951 0.79014 0.07297 0.14912 0.25613 1.15977 0.83022 0.88737 0.83750 0.93108 1.10102 0.86341 0.05230 0.20751 0.27497 1.17434 0.81421 0.73348 0.65483 0.90509 0.81135 0.90916 0.19309 0.08306 0.12797 1.17435 0.81421 0.73348 0.65458 0.88873 0.82910 0.90766 0.17617 0.09941 0.12841 1.17441 0.81406 0.77164 0.30020 0.84058 0.95470 0.77937 -0.09118 -0.19305 0.18428 1.17428 0.81427 0.72670 0.59657 0.91774 0.87675 0.86985 0.18497 0.08145 0.11127 1.17428 0.81427 0.72663 0.59674 0.91215 0.88165 0.87073 0.17024 0.09374 0.11306 1.17428 0.81405 0.74659 0.52445 0.92814 0.91755 0.80861 0.03096 0.12042 0.27134 1.17426 0.81409 0.74553 0.51411 0.93186 0.91106 0.81669 0.05723 0.10716 0.27767 1.17421 0.81437 0.72512 0.67576 0.91197 0.88527 0.92689 0.19794 0.14825 0.22954 1.17421 0.81437 0.72513 0.67578 0.90791 0.88982 0.92636 0.19051 0.15690 0.22849 1.17436 0.81399 0.75273 0.55754 0.93804 0.94507 0.73989 0.05509 0.13088 0.21595 1.17440 0.81395 0.75581 0.56345 0.93758 0.94207 0.73296 0.07469 0.15415 0.22461 1.17432 0.81405 0.76398 0.35091 0.83608 0.93007 0.84238 0.02674 -0.07289 0.22639 1.17436 0.81392 0.76897 0.29606 0.85379 0.83446 0.89994 -0.02739 0.07960 -0.16037 1.17432 0.81390 0.74556 0.68310 0.93073 0.84585 0.83555 0.11329 0.20083 0.04922 1.17432 0.81405 0.75096 0.51969 0.91067 0.81594 0.91351 0.04013 0.20023 0.19585 1.17437 0.81398 0.75587 0.59022 0.92691 0.83862 0.83514 -0.01689 0.19072 0.00911 1.17436 0.81408 0.75487 0.49381 0.90895 0.81117 0.90889 -0.02322 0.20113 0.13880 1.17434 0.81411 0.75219 0.50832 0.94724 0.81269 0.87469 0.16433 0.16495 0.01751 0.51222 0.27124 0.51296 0.26768 0.51215 0.27164 0.51298 0.26786 0.51357 0.27940 0.51238 0.25468 0.51356 0.27945 0.51226 0.25431 0.52020 0.24702 0.52052 0.24617 0.51399 0.27039 0.51441 0.27280 0.51311 0.25749 0.51309 0.25743 0.51405 0.27076 0.51442 0.27282 0.51058 0.21828 0.51284 0.23353 0.50852 0.21404 0.51293 0.23161 0.51339 0.22927 -7.6366 -0.1580 -0.1345 7.6394 -122.5624 -145.8950 -154.6613 -3.3336 6.4971 0.3722 18.4772 -4.8554 -13.6217 -3.3336 6.4971 0.3722 -264.2688 12.1715 -8.0019 -89.7496 -24.1163 50.4779 -61.3887 1.2393 -4.3604 -1.8881 -16999.0057 -2110.5021 -1479.2522 -107.6567 453.9404 135.0303 82.8047 -7.4106 86.0290 -3423.8592 -3361.0504 -597.0182 40.0594 -3.1931 40.4368 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 0 329.11869999999976 AuxInfo=1/0/N:13,14,9,10,23,15,16,11,12,22,6,7,20,21,17,8,19,18,2,1,4,5,3/E:(1,2)(3,4)(6,7)(8,9)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:44ClClNN2N2CCC3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s3;s6;s7;s8;s8;s9;s10;s11;s12;s4s15s16;s5;s1s18;s18;s2s20;s19;s21s22;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.431557 0.000000 8.589737 10.854625 0.000000 4.350921 5.343434 5.674516 0.000000 3.032839 5.306759 6.407992 1.318520 0.000000 8.874287 11.904969 1.478966 6.597388 7.108468 0.000000 9.867277 11.470545 1.478742 6.553891 7.463541 2.512640 0.000000 7.360648 9.489677 1.392152 4.282662 5.039791 2.511085 2.507788 0.000000 9.050852 12.404348 2.538330 7.127397 7.520338 1.549820 3.412883 3.359201 0.000000 10.514162 11.787054 2.536398 7.071480 8.040055 3.402681 1.550032 3.352781 4.631823 0.000000 6.129975 9.120508 2.469173 3.777426 4.186500 2.924038 3.834468 1.441874 3.493820 4.659765 0.000000 7.475673 8.563414 2.467792 3.707597 4.759207 3.833803 2.920397 1.437156 4.664593 3.492581 2.459633 0.000000 9.694309 13.623947 3.893120 8.323093 8.553348 2.560123 4.724105 4.725251 1.543147 5.744683 4.618314 6.100138 0.000000 11.902413 12.647875 3.892136 8.232800 9.298477 4.720588 2.560541 4.716360 5.755206 1.543357 6.094662 4.609606 6.832425 0.000000 4.886885 7.833245 3.744590 2.523116 2.793893 4.318403 4.980764 2.473899 4.797640 5.704166 1.394960 2.830470 5.870559 7.090303 0.000000 6.484620 7.173023 3.741973 2.406317 3.584611 4.976688 4.318448 2.466485 5.701601 4.803417 2.818457 1.398743 7.090115 5.869843 2.450149 0.000000 5.086080 6.708161 4.268537 1.409485 2.300416 5.202546 5.202788 2.876400 5.787119 5.790229 2.455165 2.460855 7.023135 7.020092 1.429723 1.423881 0.000000 2.818309 4.126848 7.793140 2.300613 1.424452 8.530232 8.788348 6.412681 8.925407 9.314430 5.609510 5.992905 9.949680 10.514245 4.217960 4.706557 3.586239 0.000000 1.816957 4.615210 8.783833 3.602873 2.444280 9.352179 9.892345 7.439360 9.652482 10.457288 6.448886 7.200992 10.525136 11.726921 5.069159 5.987201 4.744320 1.423257 0.000000 4.131206 2.790744 8.425920 2.756291 2.517435 9.340227 9.241016 7.035218 9.804417 9.677782 6.474653 6.339449 10.947117 10.737565 5.134398 4.955804 4.165670 1.428205 2.442283 0.000000 4.602205 1.829556 9.822507 4.151080 3.772858 10.723563 10.628731 8.431615 11.161975 11.043490 7.842845 7.721200 12.277116 12.074806 6.485045 6.331111 5.560432 2.442948 2.785678 1.396812 0.000000 2.771176 4.105311 10.146148 4.773714 3.751204 10.750980 11.211930 8.787151 11.046647 11.743581 7.840720 8.455420 11.921678 12.971339 6.454375 7.179865 6.023512 2.473364 1.408445 2.831848 2.424926 0.000000 4.097663 2.792900 10.629915 5.007691 4.285579 11.392859 11.560791 9.242367 11.756260 12.024935 8.471763 8.697744 12.752870 13.144688 7.079335 7.340947 6.380321 2.862628 2.442614 2.462210 1.412354 1.412304 0.000000 8.248450 11.676041 2.126470 6.350065 6.712845 1.106138 3.364504 2.690581 2.190578 3.987506 2.646189 4.074483 2.786152 5.427799 3.961546 5.025630 5.010632 8.129379 8.849294 9.038404 10.397943 10.252525 10.975599 0.000000 9.891386 12.799271 2.099592 7.532490 8.097656 1.106936 2.547050 3.351157 2.178632 3.104156 3.942150 4.524274 2.785809 4.270798 5.324726 5.768091 6.131417 9.513690 10.359575 10.281744 11.669885 11.754620 12.372745 1.768214 0.000000 9.855538 10.957262 2.125664 6.273286 7.284845 3.368337 1.106227 2.684733 4.006730 2.191091 4.074526 2.637245 5.441486 2.784502 5.029341 3.957581 5.006800 8.540679 9.718624 8.865256 10.231065 10.989627 11.235416 4.216411 3.577304 0.000000 10.624657 12.465033 2.100561 7.499847 8.349358 2.552365 1.106866 3.350293 3.119694 2.178738 4.527869 3.937993 4.279077 2.789627 5.772124 5.323031 6.130793 9.697908 10.754447 10.202862 11.592409 12.093341 12.491734 3.579702 2.314887 1.769315 0.000000 9.826547 12.775534 2.772961 7.602078 8.115163 2.178683 3.190033 3.739345 1.107773 4.537869 4.175467 4.847142 2.186444 5.418486 5.450124 5.975846 6.260180 9.498641 10.308007 10.274378 11.636510 11.682514 12.309832 3.097297 2.520897 3.631904 2.637120 0.000000 8.157748 11.632886 2.787298 6.416169 6.718264 2.181996 3.869473 3.148894 1.106330 5.187353 2.969266 4.416909 2.187061 6.374021 4.113733 5.247462 5.151495 8.095878 8.773940 9.013393 10.343837 10.154660 10.888608 2.554268 3.091024 4.250190 3.791596 1.772929 0.000000 10.709976 12.432870 2.773973 7.581199 8.435918 3.176558 2.178459 3.739441 4.528689 1.107723 4.847360 4.181428 5.396387 2.186200 5.983396 5.462537 6.271200 9.747152 10.804751 10.220881 11.589844 12.120071 12.494448 3.610248 2.616872 3.097354 2.517282 4.581702 5.225023 0.000000 9.921723 10.901296 2.781709 6.347390 7.359631 3.852229 2.182570 3.137876 5.181209 1.106347 4.404961 2.970243 6.357056 2.187269 5.246620 4.123164 5.154698 8.572675 9.749463 8.863902 10.206298 10.994565 11.215262 4.220838 3.770313 2.557482 3.091312 5.229013 5.567245 1.773202 0.000000 6.313852 9.976041 2.722184 4.661912 4.844551 2.577895 4.195635 2.203457 2.943756 5.068324 1.093485 3.459079 3.800793 6.537693 2.144395 3.911698 3.435737 6.257729 6.916793 7.261872 8.593624 8.324861 9.093034 2.073419 3.620214 4.622677 4.680586 3.832640 2.415047 5.056307 4.982372 0.000000 8.508608 9.046773 2.727853 4.555415 5.704030 4.200966 2.581720 2.202438 5.082154 2.951220 3.461408 1.092758 6.549155 3.797145 3.922891 2.149180 3.438959 6.855687 8.126148 7.039556 8.388243 9.328988 9.458711 4.625479 4.681926 2.069415 3.622318 5.068080 5.004397 3.846142 2.428465 4.382243 0.000000 9.115609 13.428858 4.215800 8.136885 8.230142 2.829537 5.263231 4.848412 2.200619 6.154544 4.463666 6.278743 1.106349 7.383017 5.622692 7.143403 6.894365 9.608934 10.076708 10.694323 11.995398 11.468919 12.379168 2.602023 3.158412 6.032530 4.995482 3.113164 2.554611 5.713690 6.631472 3.491588 6.857531 0.000000 10.646069 14.437315 4.205976 9.108191 9.413527 2.826674 4.781723 5.253880 2.201929 5.613011 5.348592 6.590574 1.106560 6.568542 6.670308 7.698233 7.763988 10.825966 11.447200 11.784539 13.134681 12.851345 13.655290 3.140108 2.597744 5.610566 4.180193 2.554994 3.114097 5.126415 6.347262 4.595180 6.904192 1.786693 0.000000 10.019042 14.080156 4.722991 8.861683 9.030345 3.524189 5.496496 5.475658 2.196433 6.643448 5.297620 6.805556 1.104302 7.646974 6.457264 7.736157 7.614963 10.391887 10.906275 11.411257 12.712119 12.280404 13.140970 3.806019 3.798888 6.085121 4.970263 2.530991 2.531636 6.377389 7.284071 4.476821 7.264639 1.784468 1.785276 0.000000 12.453789 13.016346 4.721819 8.771804 9.845785 5.487851 3.524853 5.467872 6.647416 2.197019 6.799370 5.293931 7.637520 1.104376 7.737915 6.463250 7.616835 11.020555 12.239180 11.195502 12.504687 13.455210 13.590902 6.064459 4.956033 3.806522 3.800557 6.394401 7.294790 2.529470 2.534058 7.250127 4.479265 8.109787 7.303209 8.510755 0.000000 11.901084 12.172600 4.214513 8.013591 9.160392 5.263346 2.832192 4.835876 6.173777 2.200598 6.270297 4.448032 7.393577 1.106326 7.139566 5.614409 6.883614 10.309084 11.583486 10.411700 11.720019 12.779795 12.855423 6.021469 4.991080 2.602886 3.167812 5.745192 6.658223 3.112800 2.552846 6.845979 3.478727 7.990488 7.240773 8.131814 1.784504 0.000000 12.568981 13.570459 4.205947 9.027975 10.050322 4.783926 2.824449 5.246468 5.627732 2.201945 6.588421 5.337471 6.574654 1.106482 7.699123 6.665844 7.759437 11.310329 12.489790 11.596061 12.950456 13.765844 13.992410 5.605259 4.179224 3.132905 2.599144 5.151536 6.367129 2.556183 3.114169 6.897658 4.587417 7.237340 6.185656 7.318700 1.785090 1.786759 0.000000 3.960070 7.786763 4.637663 2.771582 2.497150 4.966026 5.960135 3.470784 5.291920 6.695544 2.171557 3.924850 6.162082 8.119428 1.094596 3.435465 2.173979 3.858462 4.436396 5.005883 6.264729 5.844621 6.649851 4.453165 5.993919 6.062958 6.683413 6.050064 4.514635 6.881803 6.256596 2.480561 5.017116 5.759196 7.036641 6.670138 8.753663 8.210683 8.697956 0.000000 6.909439 6.564636 4.636205 2.578926 3.889054 5.957427 4.967336 3.463235 6.694990 5.302160 3.913507 2.172259 8.120604 6.164210 3.434955 1.095301 2.165935 4.749932 6.129862 4.674016 5.976998 7.182480 7.130174 6.059985 6.680661 4.448663 5.992806 6.876627 6.259988 6.067607 4.531529 5.006607 2.482268 8.215432 8.697830 8.753872 6.681517 5.751585 7.033110 4.327001 0.000000 4.982205 2.956595 7.907775 2.425454 2.738209 8.949357 8.585209 6.536925 9.480774 8.969804 6.189338 5.667117 10.719726 9.936384 4.945791 4.268632 3.758083 2.164481 3.423845 1.093541 2.189751 3.925113 3.463425 8.743418 9.845728 8.138009 9.573002 9.868173 8.751772 9.587509 8.134510 7.086552 6.253504 10.555607 11.505017 11.221399 10.378985 9.546300 10.819038 5.054473 3.808216 0.000000 2.878397 4.970702 10.927434 5.735069 4.614480 11.429200 12.058242 9.595422 11.666866 12.614684 8.554657 9.368326 12.441336 13.886560 7.193476 8.135233 6.913834 3.457755 2.170586 3.925255 3.422863 1.093449 2.177922 10.874637 12.441334 11.882980 12.908597 12.349260 10.754794 12.938018 11.889934 8.934977 10.280331 11.925631 13.391931 12.759513 14.376532 13.736066 14.658022 6.469441 8.203884 5.018429 0.000000 4.954802 2.922973 11.715420 6.077317 5.378686 12.485965 12.628082 10.326553 12.841388 13.074703 9.564884 9.751962 13.831027 14.169763 8.172386 8.383725 7.459582 3.955741 3.437963 3.449352 2.185749 2.183768 1.093147 12.065138 13.464703 12.281806 13.564394 13.388878 11.964407 13.554382 12.247827 10.180756 10.485245 13.449173 14.740167 14.204120 14.597812 13.856596 15.031276 7.730964 8.117706 4.366644 2.521273 0.000000 0.3694255 0.0716768 0.0611062 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= 264 264 264 264 264 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17766 NPrTT= 88115 LenC2= 13342 LenP2D= 40344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.77D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 263 264 264 264 264 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1781.07372401333 -1781.16093670672 -0.087212693394 -1781.33410058786 -0.173163881140 -1779.91368549931 1.420415088554 -1781.30938144821 -1.395695948906 -1781.24415009399 0.065231354225 -1781.48443332578 -0.240283231787 -1781.48256778111 0.001865544663 -1781.48646147355 -0.003893692433 -1781.48653267121 -0.000071197662 -1781.48654121928 -0.000008548067 -1781.48672838448 -0.000187165207 -1781.48672646725 0.000001917230 -1781.48672899761 -0.000002530357 -1781.48672902805 -0.000000030440 -1781.48672919178 -0.000000163729 -1781.48672919885 -0.000000007073 -1781.48672919954 -0.000000000690 -1781.48672919947 0.000000000067 -1781.48672919952 -0.000000000050 -1781.48672920 20 1.775414029612e+03 -8.154399830911e+03 2.614496740884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.00445775e+00 -6.21581190e-02 -5.28976175e-02 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 17 17 7 7 7 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 -0.022556589 -0.019847501 0.037722939 0.022318383 0.019799581 -0.036280433 -0.009809585 -0.000759810 -0.000164537 -0.028525075 0.049857515 -0.010437954 0.031987203 -0.046189788 0.010964773 0.006176337 0.004870992 0.001724346 0.006727261 -0.004288285 -0.001533756 -0.013369891 0.001061929 -0.000710191 0.002494278 0.000413457 -0.002596269 0.002489193 -0.000205556 0.002885300 -0.003070381 -0.002592484 0.000292629 -0.006353137 0.002618615 -0.000486303 -0.002333813 -0.005853059 -0.004785625 -0.003236401 0.005540932 0.004763121 0.009271997 -0.008684673 0.001845318 0.006493851 0.003923985 -0.000835603 0.013572951 0.003096581 -0.000991229 -0.014928857 -0.001944796 -0.000262543 0.014933363 0.010132914 -0.025247752 -0.005898315 0.002434897 -0.000871778 -0.012006148 -0.009616862 0.018670598 0.003741739 -0.002090347 0.004946628 0.007922659 -0.000471429 0.001147038 -0.003752175 0.003259881 -0.003317492 0.003072164 0.000891037 -0.002666593 -0.003597267 -0.003683445 0.003050028 0.002975266 -0.000477579 0.002935894 -0.000992331 0.001267315 0.001563116 -0.000481898 0.000401861 0.002519827 -0.000750117 -0.001353443 -0.001656919 -0.000269390 -0.000540791 -0.002602559 -0.000549193 -0.003407943 -0.000460249 -0.000813489 0.003191559 0.000493819 0.003579327 -0.003305274 0.004261780 -0.005950284 0.001582920 0.002919325 -0.000810719 -0.002597339 -0.004389382 -0.001324683 0.002481101 0.004318289 0.003520908 0.003692342 -0.004071828 -0.005561642 -0.002163736 -0.003314729 0.001916776 0.000344557 -0.000069011 0.002679879 -0.000495294 0.000178195 -0.001855867 0.000111433 -0.000509350 0.000440125 -0.000469933 0.001713249 0.002483588 0.000063967 -0.000654131 0.049857515 0.010514949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1781.50842180308 -1781.50896198456 -0.000540181484 -1781.50896097549 0.000001009077 -1781.50896266690 -0.000001691410 -1781.50896615725 -0.000003490354 -1781.50896338317 0.000002774083 -1781.50896371922 -0.000000336055 -1781.50896326240 0.000000456827 -1781.50896380295 -0.000000540556 -1781.50896384694 -0.000000043991 -1781.50896384878 -0.000000001841 -1781.50896384887 -0.000000000090 -1781.50896384895 -0.000000000080 -1781.50896385 13 1.774524368658e+03 -8.111654790886e+03 2.593691952945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 -100.696667 -100.695438 -14.042611 -14.030783 -14.023397 -9.966729 -9.965497 -9.965044 -9.948939 -9.948802 -9.947604 -9.927279 -9.924197 -9.923839 -9.916075 -9.912749 -9.912214 -9.912096 -9.911665 -9.910063 -9.909550 -9.900773 -9.900183 -9.175665 -9.174319 -7.001423 -7.000303 -6.987717 -6.987379 -6.986523 -6.985616 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0.243932 0.249458 0.255795 0.258332 0.265362 0.266705 0.270375 0.273770 0.278018 0.290937 0.297080 0.305697 0.308450 0.311693 0.324688 0.325050 0.330726 0.334100 0.341350 0.343320 0.347358 0.350394 0.352139 0.357291 0.366004 0.370258 0.377573 0.379166 0.384319 0.386118 0.388195 0.392538 0.395592 0.398067 0.404770 0.406022 0.410995 0.419989 0.420542 0.424224 0.431828 0.437905 0.445135 0.453239 0.463456 0.467217 0.475123 0.485098 0.499669 0.510869 0.514628 0.520447 0.537572 0.541255 0.555636 0.586531 0.603399 0.604856 0.605490 0.612190 0.623767 0.633246 0.644593 0.646520 0.658622 0.668789 0.682781 0.697568 0.699970 0.714150 0.719006 0.737570 0.755211 0.758545 0.780173 0.790981 0.836432 0.847908 0.855535 0.860647 0.899707 0.908802 0.920787 0.939790 0.943018 0.947689 0.957401 0.965371 0.977969 0.998804 1.004543 1.008741 1.015113 1.036016 1.040236 1.042165 1.050521 1.060438 1.067027 1.074039 1.077665 1.104170 1.114948 1.121788 1.136674 1.139179 1.154921 1.164170 1.167673 1.181534 1.198065 1.211273 1.280653 1.296669 1.317786 1.326709 1.373984 1.430021 1.480132 1.488342 1.497772 1.546072 1.597912 5.880298 5.887088 5.912818 5.916179 5.922195 5.931002 8.792823 8.857035 22.247366 22.291435 22.487207 22.501151 22.513562 22.567990 22.569879 22.577300 22.581221 22.599922 22.624582 22.640538 22.650851 22.651650 22.669985 22.728154 22.767974 22.777565 31.495130 31.550798 31.602868 217.691933 217.761518 137.016900 137.016908 22.046450 22.045509 22.045449 15.956308 15.955737 15.957088 15.958227 15.958299 15.954403 15.954181 15.954943 15.955040 15.953546 15.954146 15.954256 15.958305 15.958280 15.954412 15.954114 15.957721 15.957717 21.398109 21.398301 20.479112 20.478956 20.497525 20.497557 20.497471 20.498293 2.069353 1.810177 1.804597 2.193031 1.913698 2.439296 1.369784 1.887595 1.539112 1.595640 1.690711 2.168872 1.459517 1.827820 1.669823 1.496564 1.402029 1.362486 1.507401 1.659150 1.521716 1.212178 1.490889 1.308376 1.506672 1.054170 1.522483 0.964835 1.093953 1.407396 1.451075 1.285513 1.920362 1.125207 1.177283 1.164702 1.433123 1.127781 1.208517 1.148200 1.683781 1.237049 1.425945 1.462195 1.464519 1.202591 1.155522 1.680392 1.531420 1.129493 1.239941 1.605619 1.579520 2.373738 1.903709 2.400322 1.139657 1.400238 1.882218 1.632878 2.017090 1.758754 1.574963 1.373991 1.677661 2.576998 2.847175 1.832137 1.126970 1.333634 1.092446 1.189240 1.157225 1.834397 1.197011 1.231424 1.552756 1.336652 1.356591 1.239807 1.415000 1.034810 1.229775 1.547926 1.215281 1.412149 1.234041 1.095084 1.273786 1.247827 1.058903 1.494925 1.235906 1.432035 1.579624 1.455023 1.380154 1.524132 1.454064 1.325032 1.341756 1.316026 1.749349 1.338827 1.564215 1.909402 1.630533 1.336638 1.184535 1.293417 1.477327 1.551730 1.421289 1.421718 1.535044 1.646319 1.653468 1.424928 1.618854 1.455473 1.523456 1.567490 1.484913 1.362153 1.487603 1.660874 1.883675 1.871603 2.006177 1.540806 2.219122 1.841544 2.150326 2.229409 1.529560 1.803935 1.787393 2.343991 2.113717 2.044824 1.663218 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0.39347 1.15992 0.83000 0.90036 0.84038 0.96082 1.08118 0.80665 0.09704 0.15573 0.27603 1.15992 0.83000 0.89924 0.84773 0.93096 1.07081 0.84757 0.08857 0.15591 0.28078 1.17433 0.81421 0.73384 0.65004 0.90676 0.81756 0.90801 0.18950 0.07351 0.14421 1.17433 0.81421 0.73382 0.65019 0.89026 0.83651 0.90538 0.17393 0.09266 0.14186 1.17443 0.81408 0.77009 0.32558 0.83711 0.94378 0.78026 -0.08546 -0.17567 0.18057 1.17430 0.81428 0.72625 0.60570 0.91603 0.86428 0.87494 0.18386 0.06942 0.12574 1.17430 0.81428 0.72615 0.60570 0.90950 0.87073 0.87493 0.17010 0.08293 0.12580 1.17431 0.81406 0.74653 0.54048 0.92289 0.90948 0.80294 0.02764 0.11582 0.27043 1.17430 0.81412 0.74544 0.52760 0.92400 0.90415 0.81395 0.05580 0.10709 0.27634 1.17425 0.81439 0.72403 0.68576 0.90419 0.88163 0.91879 0.19418 0.15630 0.22117 1.17425 0.81439 0.72402 0.68588 0.90024 0.88621 0.91799 0.18778 0.16424 0.22008 1.17439 0.81399 0.75364 0.57192 0.93254 0.93802 0.73720 0.03852 0.14312 0.21320 1.17442 0.81397 0.75556 0.57074 0.93033 0.93346 0.73702 0.07955 0.15223 0.22679 1.17434 0.81405 0.76566 0.34893 0.84705 0.92393 0.82796 0.01563 -0.07360 0.21558 1.17439 0.81396 0.77045 0.31769 0.86228 0.90882 0.81046 0.00973 -0.16677 0.19700 1.17449 0.81389 0.74446 0.71449 0.92546 0.78296 0.82589 0.08897 -0.01729 0.24174 1.17434 0.81404 0.75290 0.53379 0.91754 0.93263 0.77630 -0.03622 0.17163 0.21106 1.17450 0.81395 0.74923 0.65496 0.92245 0.78388 0.82742 -0.05028 -0.03954 0.24209 1.17438 0.81411 0.75568 0.50905 0.90683 0.93011 0.77961 -0.01058 0.10709 0.22914 1.17438 0.81411 0.75504 0.52590 0.94753 0.88813 0.77760 0.16258 -0.02447 0.22037 0.51493 0.26147 0.51549 0.26452 0.51484 0.26224 0.51551 0.26375 0.51323 0.28232 0.51366 0.25517 0.51331 0.28214 0.51360 0.25540 0.51759 0.25014 0.51788 0.24874 0.51009 0.27701 0.51031 0.28079 0.50996 0.26191 0.50995 0.26206 0.51016 0.27761 0.51032 0.28036 0.50869 0.20917 0.51235 0.23967 0.50336 0.19468 0.51083 0.23086 0.51074 0.22932 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 Cl Cl N N N 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 -0.030288 -0.066884 -0.134356 -0.108116 -0.111507 -0.411974 -0.413138 0.435244 -0.354796 -0.354415 -0.324586 -0.342783 -0.674694 -0.675089 -0.316522 -0.374061 0.140464 0.301973 -0.295060 -0.248005 -0.078664 -0.195435 -0.241184 0.223599 0.219995 0.222919 0.220742 0.204455 0.231165 0.204557 0.230998 0.232276 0.233380 0.212905 0.208894 0.228131 0.227989 0.212228 0.209318 0.282139 0.247980 0.301957 0.258313 0.259937 0.00000 -3.21272991e+00 -5.04940413e-02 -8.37940949e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.1659 -0.1283 -0.2130 8.1697 -120.4743 -148.2580 -155.2084 -7.1640 2.3197 -0.3440 20.8393 -6.9444 -13.8948 -7.1640 2.3197 -0.3440 -268.7051 16.7568 -7.2360 -107.9493 -61.6166 9.1657 -62.8158 3.3974 -5.0516 1.2413 -16874.1871 -3407.7693 -400.4004 -514.2691 -71.4195 20.2952 56.4201 -234.9860 66.6809 -3682.1989 -3215.3901 -637.9939 33.7709 -70.6202 17.7410 0 -1781.5089638 6.954E-9 5.867E-5 15.4934847,-5.1630247,-10.33046,-5.3262922,1.7246228,-0.2557229 C01 [X(C18H21Cl2N3)] -3.2127299 -0.050494 -0.0837941 @ -0.000106548 -0.000088203 0.000034308 0.000038305 0.000100698 -0.000018437 -0.000087129 0.000001596 -0.000048764 0.000061363 0.000192755 0.000032583 -0.000104468 -0.000245920 0.000085698 0.000046518 0.000071426 0.000077604 0.000081717 -0.000071004 0.000009165 -0.000007086 0.000038903 0.000011332 0.000081513 0.000018662 -0.000037341 0.000043847 0.000030161 0.000043607 0.000047836 0.000045173 -0.000037081 -0.000026618 -0.000051588 0.000026880 -0.000059953 -0.000071226 -0.000006197 -0.000039823 0.000055699 -0.000003720 0.000050760 -0.000079244 -0.000027607 0.000047226 -0.000034088 -0.000081423 -0.000206325 0.000027476 0.000010545 0.000150383 -0.000023241 -0.000114370 0.000208816 0.000150709 -0.000012906 0.000099998 0.000004737 0.000001374 -0.000039111 -0.000070566 -0.000009680 -0.000096083 0.000039273 -0.000021459 -0.000098985 -0.000004456 0.000027365 -0.000048411 0.000021697 -0.000023281 -0.000043389 -0.000031550 -0.000000032 -0.000016770 -0.000019124 0.000013779 -0.000041741 0.000012319 -0.000010280 -0.000015813 -0.000007048 0.000020328 0.000003458 -0.000012627 0.000015377 -0.000013990 0.000004451 -0.000012531 0.000007921 -0.000001297 -0.000035602 0.000032930 0.000000623 0.000001149 0.000015085 0.000020335 0.000022805 -0.000007106 0.000016462 0.000008611 0.000009249 0.000001517 0.000014404 0.000007545 0.000020316 0.000011996 0.000015164 -0.000028621 -0.000009158 -0.000010761 -0.000017257 -0.000008130 0.000011421 0.000000918 -0.000018489 -0.000011075 0.000028947 0.000020500 0.000004048 -0.000006254 0.000010583 -0.000024612 0.000004534 0.000020167 0.000021914 0.000007300 0.000014721 0.000018778 -0.000053373 0.000001607 329.11869999999976 AuxInfo=1/0/N:13,14,9,10,23,15,16,11,12,22,6,7,20,21,17,8,19,18,2,1,4,5,3/E:(1,2)(3,4)(6,7)(8,9)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:44ClClNN2N2CCC3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s3;s6;s7;s8;s8;s9;s10;s11;s12;s4s15s16;s5;s1s18;s18;s2s20;s19;s21s22;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000292355 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H21Cl2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 329.11869999999976 0 1 AuxInfo=1/0/N:13,14,9,10,23,15,16,11,12,22,6,7,20,21,17,8,19,18,2,1,4,5,3/E:(1,2)(3,4)(6,7)(8,9)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:44ClClNN2N2CCC3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s3;s6;s7;s8;s8;s9;s10;s11;s12;s4s15s16;s5;s1s18;s18;s2s20;s19;s21s22;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8352.inp" -scrdir="/scratch/" chk=000292355-Freq.chk nprocshared=4 mem=7GB #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 000292355 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 35 35 14 14 14 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 34.9688527 34.9688527 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 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 3 3 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000244 0.000065 0.130439 0.024586 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.945256e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1961.9295043926 288 660 288 92 92 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 44 44 44 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 0 329.11869999999976 AuxInfo=1/0/N:13,14,9,10,23,15,16,11,12,22,6,7,20,21,17,8,19,18,2,1,4,5,3/E:(1,2)(3,4)(6,7)(8,9)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:44ClClNN2N2CCC3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s3;s6;s7;s8;s8;s9;s10;s11;s12;s4s15s16;s5;s1s18;s18;s2s20;s19;s21s22;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.431557 0.000000 8.589737 10.854625 0.000000 4.350921 5.343434 5.674516 0.000000 3.032839 5.306759 6.407992 1.318520 0.000000 8.874288 11.904969 1.478966 6.597388 7.108468 0.000000 9.867277 11.470545 1.478742 6.553891 7.463541 2.512640 0.000000 7.360648 9.489677 1.392152 4.282662 5.039791 2.511085 2.507788 0.000000 9.050852 12.404348 2.538330 7.127396 7.520338 1.549820 3.412883 3.359201 0.000000 10.514163 11.787054 2.536398 7.071480 8.040055 3.402681 1.550033 3.352782 4.631824 0.000000 6.129975 9.120508 2.469172 3.777425 4.186500 2.924038 3.834468 1.441873 3.493820 4.659765 0.000000 7.475673 8.563414 2.467792 3.707597 4.759207 3.833803 2.920398 1.437156 4.664593 3.492582 2.459633 0.000000 9.694309 13.623947 3.893120 8.323093 8.553349 2.560123 4.724105 4.725251 1.543147 5.744684 4.618314 6.100138 0.000000 11.902413 12.647875 3.892136 8.232800 9.298477 4.720588 2.560541 4.716361 5.755206 1.543357 6.094662 4.609607 6.832425 0.000000 4.886885 7.833245 3.744591 2.523115 2.793893 4.318403 4.980764 2.473899 4.797640 5.704166 1.394961 2.830470 5.870559 7.090303 0.000000 6.484619 7.173022 3.741974 2.406317 3.584611 4.976689 4.318449 2.466486 5.701602 4.803417 2.818458 1.398743 7.090116 5.869844 2.450149 0.000000 5.086081 6.708161 4.268537 1.409485 2.300417 5.202546 5.202788 2.876400 5.787119 5.790229 2.455165 2.460854 7.023135 7.020091 1.429723 1.423881 0.000000 2.818309 4.126848 7.793141 2.300614 1.424453 8.530233 8.788348 6.412682 8.925407 9.314431 5.609511 5.992906 9.949681 10.514246 4.217961 4.706557 3.586239 0.000000 1.816956 4.615210 8.783834 3.602874 2.444280 9.352180 9.892345 7.439360 9.652482 10.457289 6.448887 7.200992 10.525136 11.726922 5.069159 5.987201 4.744320 1.423258 0.000000 4.131205 2.790744 8.425920 2.756292 2.517435 9.340227 9.241016 7.035218 9.804417 9.677782 6.474654 6.339448 10.947118 10.737565 5.134398 4.955803 4.165671 1.428205 2.442284 0.000000 4.602204 1.829557 9.822507 4.151080 3.772858 10.723564 10.628731 8.431615 11.161975 11.043490 7.842845 7.721200 12.277116 12.074807 6.485045 6.331111 5.560432 2.442947 2.785678 1.396812 0.000000 2.771176 4.105311 10.146148 4.773714 3.751204 10.750981 11.211930 8.787151 11.046647 11.743581 7.840720 8.455420 11.921679 12.971339 6.454375 7.179865 6.023513 2.473363 1.408444 2.831848 2.424925 0.000000 4.097663 2.792900 10.629916 5.007691 4.285580 11.392860 11.560791 9.242367 11.756260 12.024935 8.471764 8.697744 12.752870 13.144689 7.079335 7.340947 6.380322 2.862628 2.442614 2.462210 1.412354 1.412304 0.000000 8.248450 11.676041 2.126471 6.350065 6.712845 1.106138 3.364504 2.690581 2.190578 3.987506 2.646189 4.074483 2.786152 5.427799 3.961546 5.025630 5.010632 8.129379 8.849295 9.038404 10.397943 10.252525 10.975600 0.000000 9.891387 12.799272 2.099592 7.532490 8.097656 1.106935 2.547050 3.351157 2.178632 3.104157 3.942150 4.524275 2.785809 4.270798 5.324727 5.768092 6.131417 9.513690 10.359576 10.281744 11.669885 11.754621 12.372745 1.768214 0.000000 9.855538 10.957262 2.125664 6.273286 7.284845 3.368337 1.106227 2.684733 4.006730 2.191092 4.074526 2.637246 5.441486 2.784501 5.029341 3.957582 5.006800 8.540680 9.718625 8.865256 10.231066 10.989628 11.235416 4.216412 3.577304 0.000000 10.624657 12.465032 2.100560 7.499846 8.349358 2.552364 1.106865 3.350293 3.119694 2.178738 4.527869 3.937993 4.279077 2.789627 5.772124 5.323031 6.130792 9.697908 10.754447 10.202862 11.592409 12.093341 12.491734 3.579702 2.314887 1.769315 0.000000 9.826547 12.775534 2.772960 7.602078 8.115163 2.178683 3.190033 3.739344 1.107773 4.537870 4.175466 4.847142 2.186444 5.418486 5.450124 5.975846 6.260179 9.498642 10.308008 10.274378 11.636510 11.682515 12.309833 3.097298 2.520897 3.631904 2.637120 0.000000 8.157749 11.632886 2.787298 6.416169 6.718264 2.181997 3.869473 3.148893 1.106329 5.187353 2.969266 4.416909 2.187061 6.374021 4.113733 5.247462 5.151495 8.095879 8.773941 9.013394 10.343837 10.154660 10.888609 2.554269 3.091024 4.250190 3.791595 1.772929 0.000000 10.709975 12.432870 2.773973 7.581198 8.435918 3.176558 2.178458 3.739441 4.528690 1.107722 4.847360 4.181428 5.396387 2.186200 5.983396 5.462537 6.271199 9.747152 10.804752 10.220881 11.589843 12.120071 12.494448 3.610248 2.616873 3.097354 2.517282 4.581702 5.225023 0.000000 9.921723 10.901295 2.781709 6.347390 7.359631 3.852229 2.182570 3.137876 5.181210 1.106347 4.404961 2.970243 6.357057 2.187270 5.246620 4.123164 5.154697 8.572675 9.749464 8.863902 10.206297 10.994565 11.215262 4.220838 3.770314 2.557482 3.091312 5.229013 5.567246 1.773202 0.000000 6.313852 9.976040 2.722184 4.661912 4.844551 2.577896 4.195634 2.203456 2.943756 5.068325 1.093484 3.459079 3.800794 6.537692 2.144394 3.911698 3.435736 6.257729 6.916793 7.261871 8.593624 8.324861 9.093034 2.073420 3.620214 4.622677 4.680586 3.832640 2.415047 5.056306 4.982372 0.000000 8.508608 9.046773 2.727853 4.555415 5.704030 4.200966 2.581721 2.202438 5.082155 2.951220 3.461408 1.092759 6.549155 3.797145 3.922892 2.149180 3.438958 6.855688 8.126148 7.039556 8.388243 9.328988 9.458711 4.625480 4.681927 2.069415 3.622318 5.068080 5.004397 3.846142 2.428465 4.382243 0.000000 9.115610 13.428858 4.215800 8.136884 8.230141 2.829538 5.263231 4.848411 2.200619 6.154544 4.463666 6.278743 1.106349 7.383017 5.622692 7.143403 6.894364 9.608935 10.076708 10.694323 11.995398 11.468920 12.379168 2.602022 3.158412 6.032530 4.995482 3.113164 2.554611 5.713690 6.631472 3.491588 6.857531 0.000000 10.646069 14.437314 4.205975 9.108190 9.413526 2.826673 4.781723 5.253879 2.201929 5.613011 5.348591 6.590574 1.106559 6.568542 6.670307 7.698233 7.763987 10.825966 11.447200 11.784539 13.134680 12.851345 13.655290 3.140108 2.597743 5.610566 4.180192 2.554994 3.114096 5.126415 6.347262 4.595180 6.904191 1.786693 0.000000 10.019042 14.080156 4.722990 8.861682 9.030344 3.524189 5.496495 5.475657 2.196432 6.643448 5.297619 6.805556 1.104301 7.646974 6.457264 7.736158 7.614963 10.391888 10.906275 11.411257 12.712119 12.280404 13.140970 3.806018 3.798887 6.085121 4.970263 2.530990 2.531636 6.377388 7.284071 4.476821 7.264639 1.784468 1.785275 0.000000 12.453789 13.016346 4.721819 8.771804 9.845785 5.487851 3.524853 5.467872 6.647417 2.197019 6.799370 5.293932 7.637521 1.104377 7.737915 6.463250 7.616834 11.020556 12.239181 11.195502 12.504687 13.455211 13.590902 6.064460 4.956034 3.806522 3.800558 6.394402 7.294790 2.529470 2.534058 7.250127 4.479265 8.109787 7.303209 8.510755 0.000000 11.901084 12.172600 4.214512 8.013591 9.160391 5.263346 2.832191 4.835876 6.173777 2.200598 6.270297 4.448033 7.393577 1.106326 7.139566 5.614409 6.883613 10.309084 11.583486 10.411700 11.720019 12.779795 12.855423 6.021470 4.991080 2.602886 3.167812 5.745192 6.658223 3.112799 2.552845 6.845979 3.478726 7.990488 7.240772 8.131813 1.784505 0.000000 12.568981 13.570459 4.205947 9.027975 10.050322 4.783926 2.824450 5.246468 5.627733 2.201945 6.588421 5.337472 6.574654 1.106481 7.699123 6.665844 7.759437 11.310329 12.489790 11.596061 12.950456 13.765844 13.992410 5.605259 4.179225 3.132904 2.599144 5.151536 6.367129 2.556183 3.114169 6.897658 4.587416 7.237340 6.185656 7.318699 1.785090 1.786759 0.000000 3.960070 7.786762 4.637664 2.771581 2.497150 4.966027 5.960135 3.470784 5.291920 6.695544 2.171558 3.924850 6.162083 8.119428 1.094595 3.435465 2.173979 3.858462 4.436396 5.005883 6.264728 5.844621 6.649851 4.453165 5.993919 6.062958 6.683413 6.050064 4.514635 6.881803 6.256596 2.480561 5.017116 5.759196 7.036641 6.670138 8.753663 8.210683 8.697956 0.000000 6.909439 6.564636 4.636206 2.578926 3.889054 5.957427 4.967337 3.463235 6.694990 5.302161 3.913507 2.172259 8.120605 6.164210 3.434955 1.095301 2.165935 4.749932 6.129862 4.674016 5.976998 7.182480 7.130174 6.059985 6.680661 4.448663 5.992806 6.876627 6.259988 6.067607 4.531529 5.006606 2.482268 8.215432 8.697830 8.753872 6.681517 5.751585 7.033110 4.327001 0.000000 4.982205 2.956595 7.907775 2.425455 2.738209 8.949358 8.585210 6.536926 9.480775 8.969805 6.189339 5.667117 10.719727 9.936385 4.945791 4.268632 3.758084 2.164481 3.423846 1.093541 2.189751 3.925113 3.463425 8.743419 9.845728 8.138010 9.573002 9.868174 8.751772 9.587509 8.134511 7.086552 6.253504 10.555608 11.505018 11.221400 10.378985 9.546300 10.819038 5.054473 3.808216 0.000000 2.878397 4.970702 10.927434 5.735069 4.614480 11.429200 12.058242 9.595422 11.666865 12.614684 8.554657 9.368325 12.441336 13.886560 7.193476 8.135232 6.913834 3.457754 2.170585 3.925255 3.422862 1.093448 2.177922 10.874636 12.441334 11.882980 12.908596 12.349260 10.754794 12.938017 11.889934 8.934977 10.280330 11.925631 13.391930 12.759513 14.376532 13.736066 14.658022 6.469440 8.203883 5.018429 0.000000 4.954801 2.922973 11.715420 6.077317 5.378686 12.485965 12.628082 10.326552 12.841387 13.074702 9.564884 9.751961 13.831027 14.169763 8.172386 8.383725 7.459582 3.955741 3.437963 3.449351 2.185748 2.183768 1.093146 12.065138 13.464703 12.281807 13.564394 13.388878 11.964407 13.554381 12.247827 10.180756 10.485245 13.449172 14.740166 14.204120 14.597812 13.856595 15.031275 7.730964 8.117705 4.366644 2.521273 0.000000 C18H21Cl2N3 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 0 329.11869999999976 AuxInfo=1/0/N:13,14,9,10,23,15,16,11,12,22,6,7,20,21,17,8,19,18,2,1,4,5,3/E:(1,2)(3,4)(6,7)(8,9)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:44ClClNN2N2CCC3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s3;s6;s7;s8;s8;s9;s10;s11;s12;s4s15s16;s5;s1s18;s18;s2s20;s19;s21s22;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3694255 0.0716768 0.0611062 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= 17766 NPrTT= 88115 LenC2= 13342 LenP2D= 40344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.77D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 263 264 264 264 264 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1781.12724715204 -1781.21527283906 -0.088025687020 -1781.43963843828 -0.224365599226 -1781.37326169412 0.066376744168 -1781.46804856343 -0.094786869317 -1781.50757671118 -0.039528147749 -1781.50840585154 -0.000829140362 -1781.50893138532 -0.000525533777 -1781.50899949991 -0.000068114588 -1781.50900304125 -0.000003541341 -1781.50893643398 0.000066607268 -1781.50893669604 -0.000000262055 -1781.50893669243 0.000000003604 -1781.50893698823 -0.000000295795 -1781.50893701014 -0.000000021914 -1781.50893701559 -0.000000005452 -1781.50893701614 -0.000000000548 -1781.50893701625 -0.000000000109 -1781.50893701625 0.000000000002 -1781.50893702 19 1.774524497333e+03 -8.111654976198e+03 2.593692037456e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306578. IVT= 271402 IEndB= 271402 NGot= 939524096 MDV= 73286159 LenX= 73286159 LenY= 73202774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878048355. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 3.78D+03 5.83D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.27D+03 9.88D+00. 132 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 4.01D+00 2.11D-01. 132 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 3.86D-03 5.20D-03. 86 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 9.98D-07 8.32D-05. 10 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 1.30D-10 1.15D-06. 2 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.54D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 626 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 331.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 612.132 2.729 260.944 -0.599 -14.479 121.179 1310.743 44.310 499.060 -8.953 -48.423 193.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4184.200S 2018-04-10T03:56:18.000+02:00 -100.69667 -100.69544 -14.04261 -14.03079 -14.02340 -9.96673 -9.96550 -9.96505 -9.94894 -9.94880 -9.94760 -9.92728 -9.92420 -9.92384 -9.91607 -9.91275 -9.91221 -9.91209 -9.91166 -9.91006 -9.90955 -9.90077 -9.90018 -9.17566 -9.17432 -7.00142 -7.00030 -6.98772 -6.98738 -6.98652 -6.98561 -0.93081 -0.88770 -0.81844 -0.78697 -0.77993 -0.74351 -0.73425 -0.73072 -0.71110 -0.68633 -0.67881 -0.65819 -0.64563 -0.63496 -0.59592 -0.56678 -0.56120 -0.55065 -0.54657 -0.52609 -0.51043 -0.48987 -0.46956 -0.45632 -0.44634 -0.43078 -0.42746 -0.42285 -0.40737 -0.40380 -0.39873 -0.39241 -0.38452 -0.38303 -0.38225 -0.37965 -0.36539 -0.35879 -0.35761 -0.34945 -0.34691 -0.33994 -0.33705 -0.32961 -0.32704 -0.31986 -0.31856 -0.31042 -0.30824 -0.30527 -0.30439 -0.29658 -0.27023 -0.26407 -0.26047 -0.25798 -0.23502 -0.23009 -0.21189 -0.17521 -0.17155 -0.10948 -0.04534 -0.04272 -0.02742 -0.01286 -0.00564 0.00250 0.05660 0.06347 0.06547 0.08529 0.08600 0.09844 0.10132 0.10567 0.11110 0.11296 0.11913 0.12048 0.12412 0.14219 0.14732 0.15044 0.15265 0.15644 0.15684 0.15922 0.16325 0.16788 0.16915 0.17285 0.18197 0.18625 0.18843 0.19199 0.19712 0.20151 0.20439 0.20676 0.21621 0.22832 0.24165 0.24394 0.24946 0.25579 0.25833 0.26536 0.26671 0.27039 0.27377 0.27802 0.29095 0.29707 0.30570 0.30845 0.31170 0.32468 0.32504 0.33073 0.33410 0.34135 0.34332 0.34736 0.35039 0.35215 0.35729 0.36600 0.37025 0.37757 0.37917 0.38432 0.38612 0.38819 0.39253 0.39559 0.39808 0.40477 0.40602 0.41099 0.41999 0.42055 0.42422 0.43183 0.43791 0.44513 0.45323 0.46345 0.46722 0.47513 0.48510 0.49968 0.51087 0.51460 0.52047 0.53757 0.54126 0.55565 0.58653 0.60340 0.60486 0.60550 0.61218 0.62377 0.63325 0.64460 0.64652 0.65862 0.66878 0.68278 0.69757 0.69997 0.71414 0.71900 0.73757 0.75522 0.75854 0.78017 0.79098 0.83644 0.84791 0.85554 0.86065 0.89970 0.90881 0.92079 0.93979 0.94302 0.94769 0.95740 0.96538 0.97798 0.99881 1.00455 1.00875 1.01512 1.03601 1.04023 1.04217 1.05053 1.06043 1.06703 1.07404 1.07766 1.10417 1.11495 1.12179 1.13667 1.13917 1.15492 1.16417 1.16768 1.18153 1.19805 1.21126 1.28065 1.29668 1.31780 1.32670 1.37398 1.43002 1.48013 1.48834 1.49778 1.54607 1.59791 5.88028 5.88707 5.91281 5.91617 5.92219 5.93099 8.79282 8.85703 22.24737 22.29143 22.48721 22.50116 22.51356 22.56799 22.56988 22.57730 22.58122 22.59993 22.62458 22.64055 22.65086 22.65165 22.66999 22.72815 22.76797 22.77756 31.49513 31.55080 31.60286 217.69193 217.76152 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 Cl Cl N N N 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 -0.030283 -0.066891 -0.134348 -0.108119 -0.111503 -0.411959 -0.413213 0.435205 -0.354760 -0.354344 -0.324547 -0.342805 -0.674694 -0.675036 -0.316549 -0.374033 0.140475 0.301958 -0.295046 -0.248024 -0.078651 -0.195442 -0.241185 0.223602 0.219993 0.222955 0.220744 0.204433 0.231160 0.204537 0.230996 0.232250 0.233390 0.212898 0.208888 0.228133 0.227971 0.212210 0.209299 0.282143 0.247975 0.301961 0.258319 0.259939 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 Cl Cl N N N C C C C C C C C C C C C C C C C C C -0.030283 -0.066891 -0.134348 -0.108119 -0.111503 0.031635 0.030486 0.435205 0.080833 0.081189 -0.092297 -0.109415 -0.024775 -0.025556 -0.034406 -0.126058 0.140475 0.301958 -0.295046 0.053936 -0.078651 0.062877 0.018754 0.00000 -3.21358636e+00 5.79833071e-02 7.49731884e-03 6.12132376e+02 2.72927264e+00 2.60944315e+02 -5.99465400e-01 -1.44785852e+01 1.21178884e+02 -10.0027 -3.1261 -0.0016 -0.0005 0.0003 1.0413 6.1214 24.8027 31.1823 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.6464 24.7869 31.1765 40.2380 56.1747 64.5832 68.5454 87.8433 95.4246 110.7540 120.4560 131.2531 160.5450 193.2583 210.7399 221.5648 226.7739 233.9750 246.4101 277.2077 294.8407 304.4326 310.4077 311.2267 347.3418 382.7056 401.6630 428.5945 438.1264 457.5898 468.7037 522.3564 533.0522 570.3194 578.3321 597.2545 621.6555 635.3675 693.9029 716.1643 744.4279 746.7738 748.7587 752.5112 801.6982 803.3250 830.2374 846.2534 863.8248 868.6505 882.6493 889.6474 908.5326 913.3214 937.3916 963.2467 975.8140 986.3262 987.3518 1019.0716 1044.2540 1046.6321 1063.6751 1092.6448 1100.2300 1104.8194 1121.4696 1127.1767 1158.2035 1166.2843 1183.5731 1195.9269 1225.7215 1238.7554 1252.1971 1266.7444 1291.6227 1293.2954 1298.4483 1300.8054 1309.0977 1328.4979 1354.5644 1355.1399 1357.8347 1375.0272 1387.5826 1392.0979 1395.1728 1403.5362 1438.9219 1461.8121 1474.6970 1476.1180 1477.9737 1479.3797 1480.7209 1484.4046 1494.7839 1501.6575 1517.2418 1544.8059 1549.1461 1584.0109 1623.6606 2975.8369 2976.8280 2983.7973 2986.7973 2994.1314 2996.2095 3028.4143 3030.2981 3049.0921 3053.3021 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