Gaussian 09 GINC-KIMIK2023 CBGUSER 000266258 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 490.08759999999967 0 1 AuxInfo=1/0/N:17,18,15,16,25,26,29,30,27,28,21,22,19,20,31,32,11,12,23,24,13,14,3,4,1,2,9,10,5,6,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.2,28.2,31.2,32.2/rA:46ClClClClNNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s6;;s11;s5s7s11;s6s8s12;s11;s12;s15;s16s17;;;s9s19;s10s20;s1s19;s2s20;s19;s20;s23;s24;s25;s26;s3s27s29;s4s28s30;s15;s16;s17;s18;s5;s6;s21;s22;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12374.inp" -scrdir="/scratch/" chk=000266258.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 000266258 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 35 35 35 35 14 14 14 14 14 14 12 12 12 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 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 2 2 2 2 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 8 9 10 11 11 11 12 12 15 15 16 16 17 17 18 19 19 19 20 20 20 21 22 23 24 25 25 26 26 27 27 28 28 29 29 30 30 23 24 31 32 9 13 37 10 14 38 8 13 14 21 22 12 13 15 14 16 17 33 18 34 18 35 36 21 23 25 22 24 26 39 40 27 28 29 41 30 42 31 43 32 44 31 45 32 46 1.722 1.722 1.7216 1.7216 1.3727 1.4356 1.0396 1.3727 1.4356 1.0396 1.3155 1.3574 1.3573 1.307 1.307 1.4258 1.4493 1.4227 1.4493 1.4227 1.3772 1.0939 1.3772 1.0939 1.4186 1.0905 1.0905 1.4746 1.4065 1.4072 1.4746 1.4065 1.4072 1.1011 1.1011 1.3961 1.3961 1.396 1.0939 1.396 1.0939 1.3968 1.0918 1.3968 1.0918 1.3978 1.0909 1.3978 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 10 10 14 8 7 5 6 12 12 13 11 11 14 5 5 7 6 6 8 11 11 17 12 12 18 15 15 18 16 16 17 21 21 23 22 22 24 9 9 19 10 10 20 1 1 19 2 2 20 19 19 29 20 20 30 23 23 31 24 24 32 25 25 31 26 26 32 3 3 27 4 4 28 5 5 5 6 6 6 7 8 9 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 13 37 37 14 38 38 13 14 21 22 13 15 15 14 16 16 7 11 11 8 12 12 17 33 33 18 34 34 18 35 35 17 36 36 23 25 25 24 26 26 19 39 39 20 40 40 19 27 27 20 28 28 29 41 41 30 42 42 31 43 43 32 44 44 31 45 45 32 46 46 27 29 29 28 30 30 115.3363 119.0161 113.1878 115.3355 119.0165 113.1873 121.3808 121.3805 119.2927 119.2926 116.7305 119.1681 124.0981 116.731 119.1683 124.0974 113.6916 124.2582 121.8534 113.6926 124.2572 121.8534 120.3904 119.2995 120.3101 120.3903 119.2994 120.3103 120.4156 120.5001 119.0842 120.4155 120.5002 119.0842 120.3892 121.2535 118.3539 120.3906 121.2531 118.353 117.9165 126.3489 115.7344 117.917 126.3465 115.7364 119.8784 118.1365 121.9834 119.8797 118.1349 121.9837 120.7902 119.3142 119.8952 120.791 119.3138 119.8948 117.8794 121.0151 121.1053 117.8798 121.0149 121.1052 119.0217 120.4856 120.4927 119.0216 120.4858 120.4926 118.8701 119.16 121.9699 118.8704 119.16 121.9695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 37 9 9 37 37 14 38 10 10 38 38 13 8 8 7 7 5 5 6 6 13 13 15 15 12 12 15 15 12 12 13 13 11 11 16 16 11 11 14 14 11 11 33 33 12 12 34 34 15 15 35 35 23 23 25 25 21 21 25 25 21 21 23 23 24 24 26 26 22 22 26 26 22 22 24 24 1 1 19 19 2 2 20 20 19 19 41 41 20 20 42 42 23 23 43 43 24 24 44 44 25 25 45 45 26 26 46 46 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 9 9 13 13 13 13 10 10 14 14 14 14 8 13 13 14 14 21 21 22 22 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 25 25 25 25 22 22 22 22 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32 32 21 21 7 11 7 11 22 22 8 12 8 12 14 5 11 6 12 19 39 20 40 14 16 14 16 5 7 5 7 17 33 17 33 6 8 6 8 18 34 18 34 18 35 18 35 17 36 17 36 16 36 16 36 9 39 9 39 1 27 1 27 29 41 29 41 10 40 10 40 2 28 2 28 30 42 30 42 31 43 31 43 32 44 32 44 31 45 31 45 32 46 32 46 3 29 3 29 4 30 4 30 3 27 3 27 4 28 4 28 163.4251 23.8898 -135.9416 49.0877 5.9322 -169.0385 163.4227 23.8891 -135.9355 49.0936 5.9371 -169.0338 -3.1623 -173.1292 1.9774 -173.1279 1.9788 175.0033 -4.8696 175.0053 -4.8704 -1.44 177.9303 177.9291 -2.7007 174.9542 0.3773 -4.3805 -178.9574 1.7628 -178.2044 -178.9177 1.1151 174.9531 0.376 -4.3829 -178.96 1.763 -178.204 -178.9161 1.1168 0.1554 -179.9662 -179.8777 0.0007 0.1552 -179.9665 -179.8781 0.0002 -1.1387 178.9813 178.9812 -0.8988 -145.3687 34.5177 35.309 -144.8046 1.5308 -178.9499 -179.1275 0.3918 178.9419 -1.2816 -0.3939 179.3827 -145.3977 34.4911 35.2798 -144.8314 1.5314 -178.9502 -179.1268 0.3917 178.9424 -1.2809 -0.3935 179.3832 179.4156 -0.4508 -0.1118 -179.9781 179.4146 -0.4517 -0.1119 -179.9782 0.122 -179.9021 -179.6532 0.3226 0.1217 -179.9025 -179.6538 0.322 179.8904 -0.1764 -0.2433 179.6898 179.8906 -0.1763 -0.2432 179.6899 -179.8955 0.1716 0.1287 -179.8043 -179.8954 0.1717 0.1288 -179.8042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27966 NPrTT= 140366 LenC2= 18218 LenP2D= 54084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 380 RedAO= T EigKep= 5.65D-04 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.01035 0.01104 0.01220 0.01381 0.01415 0.01493 0.01597 0.01607 0.01656 0.01669 0.01690 0.01713 0.01721 0.01743 0.01830 0.01904 0.01979 0.01990 0.02016 0.02043 0.02062 0.02067 0.02074 0.02082 0.02099 0.02107 0.02109 0.02123 0.02124 0.02126 0.02129 0.02130 0.02132 0.02136 0.02140 0.02144 0.02174 0.02244 0.02289 0.02910 0.03084 0.03493 0.14865 0.15837 0.15952 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16006 0.16012 0.16051 0.17978 0.21645 0.22000 0.22002 0.22226 0.22358 0.22372 0.22506 0.22756 0.23501 0.24147 0.24530 0.24615 0.24726 0.24996 0.25000 0.25000 0.25000 0.25000 0.25000 0.25002 0.25053 0.25416 0.27079 0.27444 0.28598 0.31257 0.33369 0.33410 0.33512 0.33557 0.33700 0.34362 0.34381 0.34412 0.34434 0.34600 0.34601 0.34705 0.34710 0.34760 0.34762 0.35201 0.36215 0.37121 0.37925 0.39429 0.39851 0.40271 0.41352 0.41375 0.41543 0.41558 0.41740 0.41756 0.42088 0.42622 0.44308 0.44942 0.45269 0.45404 0.46046 0.46125 0.46221 0.46280 0.47844 0.47999 0.49648 0.50452 0.50628 0.51309 0.52136 0.56656 0.65288 0.66698 RFO step: Lambda=-1.39166417D-07. 1 2 0.00132903 0.00000076 0.00000048 0.00000017 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 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 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 3.45844 3.45845 3.43535 3.43534 2.58004 2.64651 1.95619 2.58004 2.64649 1.95619 2.58079 2.58075 2.58075 2.50485 2.50484 2.74349 2.73811 2.70094 2.73807 2.70093 2.64497 2.06070 2.64496 2.06071 2.68916 2.07005 2.07005 2.76137 2.69011 2.70076 2.76138 2.69011 2.70077 2.08565 2.08565 2.65824 2.65825 2.65400 2.06650 2.65400 2.06650 2.65932 2.06402 2.65933 2.06401 2.66792 2.06606 2.66792 2.06606 2.20400 2.11952 1.95966 2.20389 2.11958 1.95970 2.09924 2.09922 2.04124 2.04132 2.03251 2.07828 2.17239 2.03254 2.07834 2.17231 1.91396 2.21780 2.15143 1.91404 2.21771 2.15143 2.10289 2.06224 2.11805 2.10288 2.06223 2.11808 2.10200 2.08978 2.09141 2.10198 2.08979 2.09142 2.12821 2.12419 2.03079 2.12823 2.12416 2.03080 2.10851 2.12547 2.04921 2.10845 2.12551 2.04922 2.10047 2.03553 2.14719 2.10046 2.03555 2.14717 2.13220 2.05473 2.09626 2.13219 2.05473 2.09626 2.05999 2.10816 2.11504 2.05999 2.10816 2.11503 2.07236 2.10947 2.10135 2.07235 2.10948 2.10135 2.07434 2.08499 2.12385 2.07432 2.08500 2.12386 -3.14082 -0.00233 3.13749 -0.00469 -0.00125 3.13976 -3.14022 -0.00231 3.13693 -0.00506 -0.00127 3.13993 -0.00017 3.14090 -0.00014 3.14154 0.00033 3.14142 -0.00059 3.14113 -0.00055 -0.00011 3.14145 3.14145 -0.00017 -3.14067 0.00027 0.00096 -3.14129 0.00020 -3.14102 -3.14142 0.00054 -3.14133 -0.00018 0.00030 3.14144 0.00022 -3.14101 -3.14141 0.00055 -0.00028 3.14146 3.14093 -0.00052 -0.00029 3.14135 3.14093 -0.00062 0.00032 -3.14132 -3.14141 0.00013 3.14104 -0.00016 -0.00071 3.14128 -0.00032 3.14124 3.14142 -0.00020 -3.14129 0.00026 0.00015 -3.14148 -3.14140 0.00027 -0.00002 -3.14153 -0.00009 3.14137 -3.14148 -0.00002 -3.14146 -0.00008 -0.00007 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-0.00003 0.00020 0.00013 0.00004 -0.00004 0.00023 0.00015 -0.00001 -0.00003 0.00010 0.00008 -0.00002 -0.00003 0.00010 0.00009 -0.00002 0.00000 0.00005 0.00007 -0.00001 -0.00001 0.00007 0.00007 0.00002 0.00003 0.00006 0.00006 -0.00003 0.00010 0.00002 -0.00003 0.00016 0.00001 0.00030 -0.00032 -0.00032 -0.00008 -0.00008 -0.00017 0.00011 -0.00009 0.00021 -0.00007 0.00002 0.00002 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00006 -0.00001 0.00005 -0.00007 0.00000 0.00002 0.00002 0.00004 0.00004 0.00003 0.00000 0.00003 0.00000 0.00000 -0.00004 0.00000 -0.00004 -0.00006 -0.00001 -0.00006 -0.00001 -0.00012 0.00012 0.00000 0.00004 0.00001 -0.00006 -0.00007 -0.00003 0.00005 0.00004 -0.00002 0.00008 -0.00006 -0.00006 -0.00001 0.00008 0.00023 -0.00034 0.00011 0.00006 -0.00014 0.00008 -0.00003 0.00011 -0.00008 0.00000 0.00009 -0.00009 -0.00004 -0.00002 0.00006 -0.00001 -0.00003 0.00004 -0.00006 0.00007 -0.00002 -0.00006 0.00007 -0.00002 0.00003 0.00009 -0.00012 0.00003 0.00009 -0.00012 0.00002 -0.00012 0.00010 0.00001 -0.00011 0.00011 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00015 0.00009 0.00006 -0.00015 0.00009 0.00007 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00004 -0.00007 0.00011 -0.00004 -0.00007 0.00011 -0.00003 0.00024 0.00059 0.00030 0.00034 0.00005 -0.00006 0.00005 0.00028 -0.00003 0.00017 -0.00014 -0.00002 -0.00031 -0.00002 -0.00024 0.00006 -0.00088 0.00000 -0.00061 -0.00015 0.00000 0.00005 0.00000 0.00006 0.00037 0.00004 0.00036 0.00003 -0.00006 -0.00004 -0.00005 -0.00003 0.00031 -0.00004 0.00025 -0.00010 -0.00004 -0.00003 0.00002 0.00003 0.00004 0.00004 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00043 -0.00128 -0.00055 -0.00140 -0.00025 -0.00012 -0.00013 0.00000 0.00011 0.00008 -0.00001 -0.00004 -0.00084 -0.00128 -0.00097 -0.00141 -0.00030 -0.00016 -0.00018 -0.00004 0.00014 0.00008 0.00001 -0.00004 0.00012 0.00004 -0.00001 -0.00008 0.00015 0.00006 0.00001 -0.00007 0.00004 -0.00010 0.00006 -0.00008 0.00004 -0.00012 0.00009 -0.00006 0.00006 0.00003 0.00014 0.00011 0.00006 0.00004 0.00015 0.00012 -0.00007 -0.00005 0.00006 0.00009 -0.00009 -0.00006 0.00007 0.00009 3.45846 3.45848 3.43541 3.43540 2.58002 2.64662 1.95621 2.58001 2.64665 1.95620 2.58109 2.58043 2.58043 2.50477 2.50476 2.74332 2.73823 2.70085 2.73829 2.70086 2.64499 2.06072 2.64500 2.06070 2.68916 2.07004 2.07004 2.76141 2.69005 2.70076 2.76143 2.69004 2.70077 2.08567 2.08567 2.65829 2.65829 2.65403 2.06650 2.65403 2.06650 2.65932 2.06398 2.65932 2.06398 2.66786 2.06605 2.66786 2.06605 2.20388 2.11964 1.95966 2.20394 2.11960 1.95965 2.09917 2.09919 2.04129 2.04136 2.03249 2.07837 2.17233 2.03247 2.07833 2.17238 1.91419 2.21746 2.15153 1.91410 2.21757 2.15151 2.10286 2.06235 2.11797 2.10288 2.06232 2.11799 2.10196 2.08976 2.09147 2.10197 2.08976 2.09146 2.12815 2.12426 2.03077 2.12817 2.12423 2.03078 2.10854 2.12556 2.04909 2.10848 2.12560 2.04910 2.10049 2.03541 2.14729 2.10047 2.03544 2.14728 2.13217 2.05475 2.09626 2.13217 2.05476 2.09626 2.05984 2.10825 2.11510 2.05984 2.10825 2.11510 2.07233 2.10949 2.10136 2.07232 2.10951 2.10136 2.07430 2.08492 2.12396 2.07428 2.08493 2.12398 -3.14085 -0.00208 3.13808 -0.00439 -0.00091 3.13981 -3.14028 -0.00226 3.13721 -0.00510 -0.00110 3.13979 -0.00019 3.14060 -0.00016 3.14130 0.00039 3.14053 -0.00059 3.14052 -0.00069 -0.00011 3.14151 3.14145 -0.00011 -3.14030 0.00031 0.00132 -3.14126 0.00014 -3.14106 -3.14148 0.00051 -3.14102 -0.00022 0.00055 3.14134 0.00018 -3.14105 -3.14138 0.00058 -0.00023 3.14150 3.14095 -0.00050 -0.00027 3.14136 3.14094 -0.00062 0.00030 -3.14133 -3.14143 0.00012 3.14062 -0.00143 -0.00126 3.13987 -0.00058 3.14112 3.14129 -0.00020 -3.14118 0.00035 0.00014 -3.14152 3.14095 -0.00101 -0.00099 3.14024 -0.00039 3.14121 3.14153 -0.00005 -3.14132 0.00000 -0.00006 3.14127 -3.14136 0.00039 0.00014 -3.14130 -3.14142 0.00028 0.00017 -3.14132 -0.00002 3.14142 -3.14155 -0.00010 0.00005 3.14146 -3.14127 0.00014 -3.14158 0.00000 -0.00014 3.14144 3.14140 -0.00018 -0.00030 3.14131 3.14153 -0.00005 0.00008 -3.14150 -3.14150 0.00007 0.00027 -3.14134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000018 0.007579 0.001329 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.869919e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 5 5 5 6 6 6 7 7 8 9 10 11 11 11 12 12 15 15 16 16 17 17 18 19 19 19 20 20 20 21 22 23 24 25 25 26 26 27 27 28 28 29 29 30 30 23 24 31 32 9 13 37 10 14 38 8 13 14 21 22 12 13 15 14 16 17 33 18 34 18 35 36 21 23 25 22 24 26 39 40 27 28 29 41 30 42 31 43 32 44 31 45 32 46 1.8301 1.8301 1.8179 1.8179 1.3653 1.4005 1.0352 1.3653 1.4005 1.0352 1.3657 1.3657 1.3657 1.3255 1.3255 1.4518 1.4489 1.4293 1.4489 1.4293 1.3997 1.0905 1.3997 1.0905 1.423 1.0954 1.0954 1.4613 1.4235 1.4292 1.4613 1.4235 1.4292 1.1037 1.1037 1.4067 1.4067 1.4044 1.0935 1.4044 1.0935 1.4073 1.0922 1.4073 1.0922 1.4118 1.0933 1.4118 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 9 13 10 10 14 8 7 5 6 12 12 13 11 11 14 5 5 7 6 6 8 11 11 17 12 12 18 15 15 18 16 16 17 21 21 23 22 22 24 9 9 19 10 10 20 1 1 19 2 2 20 19 19 29 20 20 30 23 23 31 24 24 32 25 25 31 26 26 32 3 3 27 4 4 28 5 5 5 6 6 6 7 8 9 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 13 37 37 14 38 38 13 14 21 22 13 15 15 14 16 16 7 11 11 8 12 12 17 33 33 18 34 34 18 35 35 17 36 36 23 25 25 24 26 26 19 39 39 20 40 40 19 27 27 20 28 28 29 41 41 30 42 42 31 43 43 32 44 44 31 45 45 32 46 46 27 29 29 28 30 30 126.28 121.4396 112.2802 126.2737 121.4432 112.2828 120.2775 120.2764 116.9543 116.9592 116.4544 119.0769 124.4686 116.4559 119.08 124.4641 109.6616 127.0708 123.2676 109.6663 127.0656 123.2681 120.4868 118.1576 121.3556 120.4863 118.1568 121.3569 120.4357 119.7355 119.8288 120.4344 119.7363 119.8294 121.9374 121.7072 116.3555 121.9385 121.7051 116.3564 120.8088 121.7803 117.4108 120.8052 121.7829 117.4119 120.348 116.6272 123.0247 120.3476 116.6285 123.0239 122.1658 117.7275 120.1067 122.1656 117.7274 120.107 118.0288 120.7886 121.1827 118.0288 120.7887 121.1824 118.7373 120.864 120.3987 118.7368 120.8646 120.3986 118.851 119.4611 121.6879 118.8499 119.4617 121.6884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 37 9 9 37 37 14 38 10 10 38 38 13 8 8 7 7 5 5 6 6 13 13 15 15 12 12 15 15 12 12 13 13 11 11 16 16 11 11 14 14 11 11 33 33 12 12 34 34 15 15 35 35 23 23 25 25 21 21 25 25 21 21 23 23 24 24 26 26 22 22 26 26 22 22 24 24 1 1 19 19 2 2 20 20 19 19 41 41 20 20 42 42 23 23 43 43 24 24 44 44 25 25 45 45 26 26 46 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 9 9 13 13 13 13 10 10 14 14 14 14 8 13 13 14 14 21 21 22 22 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 25 25 25 25 22 22 22 22 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32 21 21 7 11 7 11 22 22 8 12 8 12 14 5 11 6 12 19 39 20 40 14 16 14 16 5 7 5 7 17 33 17 33 6 8 6 8 18 34 18 34 18 35 18 35 17 36 17 36 16 36 16 36 9 39 9 39 1 27 1 27 29 41 29 41 10 40 10 40 2 28 2 28 30 42 30 42 31 43 31 43 32 44 32 44 31 45 31 45 32 46 32 46 3 29 3 29 4 30 4 30 3 27 3 27 4 28 4 -179.956 -0.1333 179.7648 -0.2686 -0.0717 179.8949 -179.9214 -0.1325 179.7327 -0.2901 -0.0726 179.9045 -0.0097 179.9604 -0.0078 179.9973 0.0191 179.9899 -0.0338 179.9736 -0.0313 -0.0063 179.992 179.992 -0.0097 -179.947 0.0155 0.0549 -179.9827 0.0115 -179.967 -179.9904 0.0311 -179.9847 -0.0104 0.0171 179.9914 0.0125 -179.9668 -179.9893 0.0314 -0.0158 179.9924 179.962 -0.0298 -0.0168 179.9858 179.9618 -0.0355 0.0184 -179.9842 -179.9897 0.0076 179.9684 -0.009 -0.0408 179.9818 -0.0186 179.9799 179.9901 -0.0114 -179.9825 0.0152 0.0088 -179.9936 180.011 0.0157 -0.0012 180.0035 -0.005 179.9875 180.0066 -0.0009 -179.9924 -0.0046 -0.004 179.9839 -179.9933 0.02 0.0082 -179.9786 -179.9984 0.0124 0.0088 -179.9804 -0.0033 179.9961 -180.0009 -0.0015 0.0007 179.9993 -179.9869 0.0117 -180.0028 -0.002 -0.0161 179.9847 179.985 -0.0123 -0.0258 179.9769 180.0005 -0.0003 0.0011 -179.9997 -179.9896 0.0077 0.0118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 490.08759999999967 AuxInfo=1/0/N:17,18,15,16,25,26,29,30,27,28,21,22,19,20,31,32,11,12,23,24,13,14,3,4,1,2,9,10,5,6,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.2,28.2,31.2,32.2/rA:46ClClClClNNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s6;;s11;s5s7s11;s6s8s12;s11;s12;s15;s16s17;;;s9s19;s10s20;s1s19;s2s20;s19;s20;s23;s24;s25;s26;s3s27s29;s4s28s30;s15;s16;s17;s18;s5;s6;s21;s22;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.387631 0.000000 5.361413 16.835376 0.000000 16.834426 5.361397 18.485425 0.000000 4.965834 10.500313 8.072509 12.439597 0.000000 10.499975 4.966138 12.439679 8.072511 5.570537 0.000000 7.233178 8.518378 10.026721 11.064958 2.338660 3.575100 0.000000 8.518164 7.233353 11.065073 10.026619 3.575096 2.338669 1.315490 0.000000 4.188776 11.274147 6.717268 13.192180 1.372735 6.409458 3.449291 4.613461 0.000000 11.273640 4.189069 13.192226 6.717276 6.409436 1.372725 4.613420 3.449247 7.245670 0.000000 7.023787 8.442500 9.004742 10.217790 2.550300 3.800380 2.453449 2.809613 3.014460 4.380730 0.000000 8.441991 7.024317 10.217801 9.004764 3.800381 2.550290 2.809604 2.453446 4.380734 3.014461 1.425832 0.000000 6.350064 9.073690 8.948138 11.179833 1.435602 4.153769 1.357354 2.330776 2.373184 5.002408 1.449334 2.447973 0.000000 9.073329 6.350406 11.179904 8.948112 4.153767 1.435603 2.330769 1.357349 5.002430 2.373166 2.447980 1.449334 2.729843 0.000000 6.604207 9.320501 8.156564 10.584036 3.056372 5.001137 3.770131 4.231875 2.999451 5.370178 1.422655 2.456457 2.536999 3.756563 0.000000 9.319894 6.604902 10.584034 8.156646 5.001148 3.056340 4.231866 3.770123 5.370186 2.999455 2.456460 1.422655 3.756561 2.536992 2.813174 0.000000 7.685328 8.993101 8.633995 9.868139 4.431591 5.247975 4.882683 5.069801 4.301012 5.337092 2.429594 2.815098 3.781334 4.262371 1.377187 2.426384 0.000000 8.992382 7.686101 9.868094 8.634086 5.247998 4.431560 5.069799 4.882679 5.337099 4.301012 2.815101 2.429593 4.262374 3.781329 2.426385 1.377187 1.418626 0.000000 2.712298 13.462508 4.516124 15.320686 3.655482 8.672743 5.751432 6.927842 2.384777 9.518434 5.215035 6.572164 4.747507 7.299308 4.778907 7.360923 5.814183 7.040280 0.000000 13.461887 2.712320 15.320744 4.516141 8.672712 3.655478 6.927777 5.751365 9.518433 2.384784 6.572172 5.215058 7.299279 4.747491 7.360937 4.778957 7.040311 5.814233 11.776572 0.000000 3.018604 12.538289 5.990466 14.468160 2.312634 7.639554 4.471357 5.716612 1.306990 8.517156 4.317959 5.683844 3.566042 6.239671 4.200339 6.669111 5.445293 6.569411 1.474561 10.799449 0.000000 12.537800 3.018672 14.468226 5.990479 7.639532 2.312629 5.716570 4.471313 8.517161 1.306996 5.683845 4.317966 6.239651 3.566028 6.669109 4.200349 6.569412 5.445300 10.799459 1.474557 9.776496 0.000000 1.721983 14.788848 3.976924 16.432366 4.742280 9.983175 6.958340 8.179435 3.597277 10.788025 6.443339 7.836584 5.961240 8.586206 5.900255 8.595439 6.875858 8.181615 1.406507 13.012798 2.500185 12.075258 0.000000 14.788423 1.721987 16.432804 3.976933 9.983282 4.742398 8.179461 6.958350 10.788230 3.597409 7.836808 6.443588 8.586327 5.961367 8.595718 5.900620 8.181971 6.876264 13.013052 1.406508 12.075444 2.500200 14.276563 0.000000 4.007607 13.177479 3.988960 15.190816 4.265675 8.573089 6.056470 7.087896 2.906286 9.421734 5.239069 6.470075 5.030485 7.286106 4.708400 7.089807 5.537750 6.690567 1.407199 11.660713 2.511507 10.692924 2.416281 12.816153 0.000000 13.176515 4.007624 15.190453 3.988959 8.572888 4.265554 7.087717 6.056315 9.421492 2.906150 6.469826 5.238825 7.285894 5.030309 7.089504 4.708084 6.690216 5.537386 11.660420 1.407208 10.692682 2.511506 12.815554 2.416277 11.628256 0.000000 2.679852 15.761665 2.690157 17.354254 6.022002 11.054767 8.191456 9.369539 4.784857 11.838295 7.485004 8.844969 7.150942 9.685038 6.793869 9.470885 7.599011 8.924294 2.451005 14.037232 3.794100 13.132972 1.396078 15.265257 2.814811 13.839148 0.000000 15.761119 2.679836 17.354659 2.690160 11.054842 6.022096 9.369534 8.191439 11.838467 4.784958 8.845164 7.485224 9.685128 7.151041 9.471139 6.794208 8.924633 7.599404 14.037451 2.451012 13.133126 3.794114 15.265181 1.396082 13.839753 2.814802 16.226914 0.000000 4.511917 14.240418 2.694940 16.167859 5.644047 9.781554 7.427131 8.418299 4.275743 10.590267 6.459861 7.641642 6.381395 8.536025 5.770778 8.108434 6.393624 7.559711 2.437288 12.776535 3.792660 11.856614 2.790078 13.890570 1.396037 12.732093 2.443784 14.875846 0.000000 14.239352 4.511924 16.167492 2.694942 9.781346 5.643952 8.418110 7.426971 10.590027 4.275648 7.641417 6.459660 8.535815 6.381241 8.108158 5.770535 7.559402 6.393325 12.776237 2.437304 11.856365 3.792663 13.889922 2.790081 12.732135 1.396035 14.875192 2.443780 13.785319 0.000000 3.970687 15.481935 1.721609 17.207814 6.372367 10.937762 8.367745 9.447788 5.027823 11.723049 7.465514 8.732988 7.302846 9.636111 6.712640 9.228606 7.362007 8.622105 2.794521 13.903724 4.268895 13.007503 2.392413 15.061675 2.407485 13.776995 1.396758 16.021431 1.397759 14.803830 0.000000 15.481095 3.970680 17.207839 1.721609 10.937699 6.372372 9.447691 8.367657 11.723023 5.027835 8.732987 7.465541 9.636057 7.302827 9.228615 6.712719 8.622151 7.362092 13.903690 2.794538 13.007459 4.268908 15.061302 2.392420 13.777343 2.407484 16.021092 1.396756 14.804182 1.397762 15.878012 0.000000 5.575621 10.390588 7.292010 11.572108 2.744602 5.948907 4.131159 4.861441 2.361160 6.389338 2.177980 3.445575 2.781475 4.623800 1.093861 3.907017 2.147959 3.421692 3.867390 8.403747 3.392246 7.692747 4.891258 9.660859 3.945069 8.088184 5.791103 10.529602 5.001364 9.087114 5.812675 10.246172 0.000000 10.390001 5.576373 11.572125 7.292143 5.948910 2.744557 4.861424 4.131141 6.389344 2.361173 3.445574 2.177978 4.623791 2.781460 3.907015 1.093859 3.421691 2.147960 8.403738 3.867471 7.692747 3.392266 9.660598 4.891682 8.088477 3.944763 10.529368 5.791500 9.087392 5.001156 10.246176 5.812802 5.000864 0.000000 7.679433 9.852176 8.226807 10.365433 5.107760 6.316407 5.864404 6.135466 4.765186 6.334789 3.423319 3.905286 4.678860 5.352654 2.147126 3.403340 1.090457 2.169221 5.894810 7.888580 5.759009 7.532053 6.813844 8.985452 5.559053 7.445730 7.380523 9.626359 6.221178 8.186153 7.092691 9.240896 2.482692 4.308026 0.000000 9.851411 7.680297 10.365380 8.226946 6.316430 5.107725 6.135463 5.864399 6.334796 4.765187 3.905289 3.423319 5.352656 4.678853 3.403339 2.147126 2.169221 1.090456 7.888547 5.894877 7.532052 5.759019 8.985072 6.814318 7.446100 5.558662 9.625989 7.380998 8.186487 6.220858 9.240844 7.092816 4.308025 2.482696 2.478800 0.000000 4.958679 10.879337 8.532635 12.983601 1.039608 5.929803 2.410196 3.716849 2.085578 6.848618 3.416980 4.514703 2.077749 4.579316 4.073841 5.813675 5.443295 6.189365 4.024736 9.110803 2.561924 8.009209 4.984916 10.422246 4.802208 9.058654 6.331432 11.534183 6.181537 10.300763 6.813018 11.452768 3.767445 6.691704 6.138336 7.269660 0.000000 10.879101 4.958793 12.983691 8.532633 5.929796 1.039600 3.716853 2.410206 6.848633 2.085567 4.514692 3.416957 4.579313 2.077738 5.813656 4.073797 6.189332 5.443252 9.110836 4.024723 8.009228 2.561916 10.422191 4.984938 9.058799 4.802180 11.534158 6.331449 10.300923 6.181512 11.452836 6.813018 6.691695 3.767386 7.269627 6.138287 6.124946 0.000000 2.686367 13.071926 6.531189 15.050064 2.650956 8.117868 4.711978 6.017277 2.150983 9.034731 5.019138 6.349832 4.034439 6.728919 5.068367 7.447184 6.368423 7.453383 2.190172 11.319347 1.101137 10.256873 2.751476 12.619208 3.402732 11.212701 4.118389 13.699659 4.576729 12.398190 4.838570 13.572508 4.290560 8.444708 6.724859 8.450074 2.463138 8.383897 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4.815839 10.261472 7.039303 8.363903 3.725145 11.214395 6.771381 8.218327 6.137172 8.867990 6.328275 9.082493 7.420862 8.736651 1.423546 13.599603 2.522407 12.469212 0.000000 15.410305 1.830132 17.542958 4.087427 10.261408 4.815913 8.364042 7.039515 11.214367 3.725121 8.217999 6.771027 8.867907 6.137148 9.081884 6.327496 8.735738 7.419837 13.599682 1.423543 12.469140 2.522421 14.939478 0.000000 4.132302 14.250960 4.099701 15.748623 4.256873 9.129775 6.449584 7.603112 2.892334 9.861896 5.360744 6.780093 5.234451 7.743059 4.514318 7.355364 5.356940 6.751874 1.429183 12.139571 2.524494 11.173378 2.423931 13.534800 0.000000 14.250327 4.132308 15.748858 4.099696 9.129234 4.256765 7.602795 6.449419 9.861418 2.892220 6.779367 5.360088 7.742524 5.234147 7.354341 4.513303 6.750608 5.355627 12.139265 1.429184 11.172877 2.524474 13.534443 2.423941 11.868600 0.000000 2.763284 16.626381 2.784609 18.489843 6.104203 11.468371 8.354068 9.654767 4.911098 12.351959 7.854290 9.305408 7.370907 10.068456 7.223394 10.045235 8.165185 9.543481 2.487558 14.703534 3.825481 13.631996 1.406682 16.068943 2.826472 14.544653 0.000000 16.625993 2.763307 18.490191 2.784590 11.468159 6.104238 9.654804 8.354207 12.351762 4.911045 9.304918 7.853813 10.068232 7.370807 10.044406 7.222478 9.542319 8.163938 14.703452 2.487546 13.631769 3.825486 16.068800 1.406683 14.544832 2.826473 17.151195 0.000000 4.639464 15.537087 2.796889 16.766840 5.660779 10.447575 7.850885 8.988753 4.296606 11.114636 6.651277 8.037958 6.620756 9.072858 5.669078 8.485288 6.310531 7.732328 2.480355 13.339249 3.819297 12.434869 2.810171 14.747618 1.404438 12.980030 2.461870 15.706126 0.000000 15.536356 4.639484 16.766922 2.796891 10.446928 5.660674 8.988393 7.850704 11.114017 4.296493 8.037112 6.650548 9.072231 6.620428 8.484073 5.667977 7.730822 6.309015 13.338798 2.480354 12.434238 3.819283 14.747132 2.810187 12.979854 1.404439 15.705812 2.461878 14.029158 0.000000 4.077487 16.663172 1.817910 18.104475 6.433176 11.529359 8.685913 9.909233 5.113917 12.283921 7.778445 9.202505 7.553694 10.136252 6.919166 9.756921 7.659839 9.076140 2.844221 14.561231 4.305476 13.593732 2.412376 15.957744 2.423276 14.267115 1.407252 16.960114 1.411803 15.351037 0.000000 16.662565 4.077508 18.104624 1.817903 11.528880 6.433131 9.909042 8.685874 12.283452 5.113823 9.201783 7.777804 10.135782 7.553458 9.755823 6.918115 9.074717 7.658384 14.560903 2.844207 13.593246 4.305465 15.957373 2.412381 14.267045 2.423269 16.959899 1.407255 15.351122 1.411802 16.655489 0.000000 6.446651 10.966005 7.396421 12.349619 2.796948 5.951490 4.134347 4.893966 2.227020 6.524220 2.168633 3.463148 2.773726 4.633231 1.090477 3.931440 2.176372 3.447142 3.866740 8.742461 3.386416 7.847764 5.289571 10.148462 3.424132 8.444730 6.142348 11.128446 4.599927 9.570442 5.832172 10.845996 0.000000 10.966192 6.445866 12.350925 7.395416 5.951549 2.796631 4.893887 4.134232 6.524533 2.226442 3.463171 2.168623 4.633223 2.773605 3.931446 1.090483 3.447141 2.176386 8.743079 3.865845 7.848063 3.385712 10.149024 5.288669 8.445757 3.423125 11.129250 6.141370 9.571688 4.598919 10.847109 5.831155 5.021743 0.000000 8.776449 10.788429 8.507505 11.013323 5.180812 6.375591 5.910719 6.194197 4.735099 6.421403 3.447274 3.941008 4.704854 5.387677 2.163318 3.437865 1.095424 2.185353 6.026950 8.190020 5.832829 7.687278 7.397938 9.604688 5.144375 7.501320 7.967017 10.322057 5.891340 8.362749 7.287877 9.743531 2.510493 4.349864 0.000000 10.789143 8.775429 11.015188 8.505600 6.375786 5.180560 6.194202 5.910682 6.421895 4.734544 3.941055 3.447264 5.387739 4.704782 3.437885 2.163320 2.185359 1.095423 8.191017 6.025777 7.687879 5.832064 9.605730 7.396670 7.502708 5.142871 10.323394 7.965485 8.364443 5.889557 9.745158 7.286129 4.349860 2.510524 2.512803 0.000000 4.881476 10.794760 8.645000 13.782302 1.035170 5.794501 2.276226 3.641217 2.099999 6.978843 3.402716 4.490528 2.032780 4.511550 4.115796 5.808839 5.503934 6.221707 3.983808 9.396213 2.523765 8.087338 4.919974 10.609753 4.856013 9.683632 6.290826 11.874974 6.234688 11.038130 6.827254 12.046415 3.826796 6.659131 6.212607 7.311497 0.000000 10.794444 4.881821 13.782822 8.645120 5.794589 1.035169 3.641355 2.276361 6.979026 2.100034 4.490567 3.402678 4.511653 2.032801 5.808825 4.115595 6.221585 5.503743 9.396407 3.983956 8.087385 2.523916 10.609790 4.920215 9.684161 4.856034 11.875137 6.291043 11.038739 6.234733 12.046844 6.827381 6.659182 3.826463 7.311369 6.212366 5.914537 0.000000 2.630294 13.055750 6.701452 15.753669 2.540977 7.987624 4.545767 5.908823 2.125094 9.091831 4.981341 6.321568 3.940192 6.644123 5.099027 7.459528 6.446564 7.510440 2.199611 11.515192 1.103676 10.264952 2.731953 12.780815 3.495989 11.664423 4.136693 14.002650 4.678147 12.971671 4.911209 14.067891 4.334841 8.437350 6.827219 8.534068 2.297684 8.185022 0.000000 13.055665 2.630340 15.754394 6.701470 7.987852 2.541117 5.909161 4.546118 9.092130 2.125118 6.321599 4.981277 6.644332 3.940329 7.459401 5.098621 7.510088 6.446080 11.515549 2.199628 10.265161 1.103677 12.781049 2.731997 11.665089 3.495986 14.003018 4.136736 12.972440 4.678160 14.068509 4.911234 8.437303 4.334232 8.533665 6.826585 8.185224 2.297948 10.434679 0.000000 4.994304 13.371039 4.966756 14.693136 3.860670 8.297884 5.902305 6.945785 2.547858 8.944778 4.494110 5.869322 4.600319 6.934561 3.510223 6.341293 4.274715 5.678295 2.166266 11.175145 2.719934 10.265441 3.411468 12.581142 1.093544 10.848753 3.919960 13.554354 2.170035 11.933726 3.419901 13.235595 2.432833 7.430780 4.054908 6.411721 4.643205 8.923015 3.811416 10.814746 0.000000 13.370285 4.994299 14.693317 4.966760 8.297169 3.860473 6.945277 5.901968 8.944150 2.547709 5.868456 4.493343 6.933853 4.599895 6.340157 3.509143 5.676966 4.273359 11.174724 2.166266 10.264797 2.719895 12.580677 3.411474 10.848660 1.093544 13.554086 3.919961 11.933831 2.170038 13.235592 3.419898 7.429628 2.431820 6.410306 4.053434 8.922298 4.643111 10.813930 3.811384 9.815700 0.000000 2.872040 17.578434 2.924914 19.554883 6.993660 12.424892 9.215615 10.542100 5.871000 13.348754 8.870306 10.321959 8.305960 11.028337 8.290590 11.102037 9.253057 10.626758 3.472913 15.717199 4.699902 14.616285 2.178216 17.071469 3.918699 15.592028 1.092230 18.174819 3.453889 16.767326 2.182885 18.010542 7.214452 12.182683 9.058531 11.413978 7.071237 12.786903 4.822641 14.950048 5.012173 14.610976 0.000000 17.578127 2.872077 19.555265 2.924882 12.424777 6.993733 10.542240 9.215840 13.348641 5.870963 10.321532 8.869876 11.028202 8.305914 11.101260 8.289697 10.625622 9.251825 15.717187 3.472903 14.616142 4.699916 17.071395 2.178217 15.592260 3.918698 18.174876 1.092229 16.767681 3.453891 18.010803 2.182884 12.181941 7.213483 11.412654 9.056991 12.786850 7.071505 14.949774 4.822700 14.611294 5.012171 19.190040 0.000000 5.732533 15.731047 2.929858 16.593197 6.312016 10.728513 8.410114 9.456859 4.957552 11.275334 6.927959 8.238801 7.114164 9.389971 5.781882 8.505108 6.186178 7.599772 3.470908 13.405668 4.700980 12.600834 3.903458 14.825867 2.177889 12.932899 3.448855 15.708150 1.093313 13.903000 2.179594 15.258150 4.780730 9.572115 5.593193 8.105257 6.994944 11.398370 5.639794 13.217286 2.513856 11.862787 4.353555 16.784597 0.000000 15.730155 5.732552 16.593117 2.929864 10.727669 6.311868 9.456341 8.409817 11.274505 4.957429 8.237790 6.927129 9.389168 7.113754 8.503686 5.780724 7.598062 6.184517 13.405023 3.470910 12.600005 4.700965 14.825204 3.903472 12.932519 2.177894 15.707667 3.448860 13.902809 1.093312 15.257890 2.179591 9.570624 4.779781 8.103318 5.591248 11.397571 6.994937 13.216334 5.639802 11.862459 2.513869 16.784084 4.353553 13.692587 0.000000 0.2893210 0.0248043 0.0228458 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= 320 321 325 326 326 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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= 27966 NPrTT= 140366 LenC2= 17716 LenP2D= 52751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 380 RedAO= T EigKep= 4.72D-04 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 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= 307 308 308 308 308 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -3013.03709555628 -3013.07965470505 -0.042559148769 -3013.33851757110 -0.258862866053 -3013.31076221621 0.027755354895 -3013.45722172924 -0.146459513029 -3013.48130799510 -0.024086265866 -3013.48257333622 -0.001265341119 -3013.48285178904 -0.000278452820 -3013.48289897953 -0.000047190489 -3013.48284981902 0.000049160508 -3013.48286337431 -0.000013555284 -3013.48285546096 0.000007913349 -3013.48286621082 -0.000010749866 -3013.48286661486 -0.000000404033 -3013.48286662083 -0.000000005976 -3013.48286662128 -0.000000000450 -3013.48286662128 0.000000000002 -3013.48286662140 -0.000000000120 -3013.48286662 18 3.004199324191e+03 -1.364175059969e+04 4.354370448932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 456402 IEndB= 456402 NGot= 939524096 MDV= 939229115 LenX= 939229115 LenY= 939084274 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. -6.06982631e-04 -5.10750277e-01 -5.34375156e-03 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 17 17 17 17 7 7 7 7 7 7 6 6 6 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 -0.009538845 0.023057293 -0.041520880 0.009573529 0.022141565 0.041990296 -0.032955599 -0.028026547 0.016635782 0.032925586 -0.027685737 -0.017257137 0.020817823 0.007464203 0.017989725 -0.020816232 0.007875419 -0.017812991 -0.052266292 0.003911055 -0.017428918 0.052266287 0.003475211 0.017503470 -0.003769525 -0.007334341 -0.004786382 0.003764620 -0.007444722 0.004630763 -0.015713459 0.007654459 -0.005023158 0.015708123 0.007494010 0.005174139 -0.000392009 0.001147166 -0.009503517 0.000402878 0.000926313 0.009540017 -0.015183069 0.006864004 -0.006245378 0.015197961 0.006699204 0.006393294 0.003178506 -0.013331614 -0.000670294 -0.003194712 -0.013352264 0.000386294 0.009260685 0.010156299 -0.002591556 -0.009249318 0.010102639 0.002805764 -0.010690655 -0.004862252 0.004109113 0.010685727 -0.004783067 -0.004215947 0.001793848 -0.013887259 0.027675040 -0.001821079 -0.013287630 -0.027966126 0.006882351 -0.002981902 0.005856841 -0.006873740 -0.002844753 -0.005911035 -0.004097140 -0.000314271 -0.002255672 0.004084583 -0.000361161 0.002256255 0.006245393 -0.002888031 0.006817867 -0.006243445 -0.002727294 -0.006862459 0.016369563 0.014541791 -0.009241252 -0.016341636 0.014337254 0.009557326 0.001165266 0.001373952 0.002053203 -0.001160118 0.001429275 -0.002026597 -0.002352074 -0.002304095 -0.001079714 0.002347510 -0.002332367 0.001028555 0.003716235 -0.002098972 -0.001376011 -0.003715864 -0.002117800 0.001324189 0.005326722 0.001973731 -0.004968641 -0.005338243 0.001886541 0.005015810 0.000350089 0.001482110 -0.001149215 -0.000347850 0.001447634 0.001174473 -0.000594252 -0.000218307 -0.000474661 0.000595712 -0.000229813 0.000471012 -0.000527407 -0.001031960 0.001657178 0.000523566 -0.000994969 -0.001678864 0.052266292 0.012945490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3013.52704828571 -3013.52709618392 -0.000047898210 -3013.52726340035 -0.000167216436 -3013.52727004057 -0.000006640213 -3013.52726091593 0.000009124640 -3013.52727190762 -0.000010991697 -3013.52727236361 -0.000000455990 -3013.52727236577 -0.000000002158 -3013.52727236639 -0.000000000617 -3013.52727236635 0.000000000040 -3013.52727236631 0.000000000034 -3013.52727237 11 3.002779492668e+03 -1.348204204065e+04 4.274941773503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 456402 IEndB= 456402 NGot= 939524096 MDV= 939229115 LenX= 939229115 LenY= 939084274 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.22783 0.76618 0.82257 0.91334 0.71810 0.80114 0.97464 1.15915 0.83106 0.82973 0.75010 0.94420 0.96526 1.18637 0.11219 0.16661 0.43721 1.15915 0.83106 0.82973 0.75010 0.94427 0.96521 1.18636 0.11231 0.16653 0.43715 1.15992 0.83009 0.90020 0.78850 0.88774 1.09361 0.88079 0.06480 0.24427 0.29949 1.15992 0.83009 0.90020 0.78849 0.88790 1.09362 0.88062 0.06499 0.24428 0.29928 1.15981 0.83019 0.89251 0.76582 0.91432 1.10345 0.87087 -0.04308 0.21623 0.27975 1.15981 0.83019 0.89251 0.76580 0.91461 1.10342 0.87062 -0.04293 0.21621 0.27966 1.17431 0.81386 0.75146 0.45173 0.91077 0.91078 0.79567 -0.13442 -0.07045 0.22106 1.17431 0.81386 0.75146 0.45174 0.91074 0.91079 0.79571 -0.13433 -0.07044 0.22101 1.17432 0.81399 0.76892 0.28399 0.83375 0.91452 0.82095 -0.01947 0.10774 0.19869 1.17432 0.81399 0.76892 0.28398 0.83377 0.91454 0.82094 -0.01946 0.10777 0.19865 1.17437 0.81394 0.75546 0.56492 0.97447 0.90448 0.73752 0.17931 -0.01914 0.22700 1.17437 0.81394 0.75546 0.56492 0.97451 0.90448 0.73748 0.17924 -0.01921 0.22704 1.17441 0.81409 0.75511 0.54541 0.91994 0.94313 0.74068 0.00663 0.11014 0.23874 1.17441 0.81409 0.75511 0.54542 0.91992 0.94314 0.74070 0.00653 0.11016 0.23887 1.17434 0.81394 0.75681 0.39942 0.89987 0.91464 0.79899 -0.28019 -0.25410 0.20521 1.17434 0.81394 0.75682 0.39943 0.89987 0.91467 0.79896 -0.28061 -0.25407 0.20561 1.17429 0.81416 0.75831 0.52425 0.86567 0.94457 0.81063 0.04853 0.21701 0.23998 1.17429 0.81416 0.75831 0.52425 0.86564 0.94460 0.81062 0.04862 0.21697 0.23992 1.17449 0.81385 0.74202 0.73499 0.94416 0.75010 0.83567 0.04307 -0.01081 0.26254 1.17449 0.81385 0.74202 0.73501 0.94407 0.75011 0.83574 0.04287 -0.01082 0.26273 1.17438 0.81399 0.75482 0.55396 0.95249 0.90165 0.75569 0.16047 0.04473 0.22934 1.17438 0.81399 0.75482 0.55396 0.95253 0.90167 0.75562 0.16056 0.04464 0.22931 1.17435 0.81406 0.75208 0.51232 0.94732 0.89447 0.78772 0.15610 -0.03891 0.21540 1.17435 0.81406 0.75208 0.51232 0.94740 0.89447 0.78764 0.15629 -0.03902 0.21532 1.17437 0.81409 0.75261 0.52075 0.89335 0.95460 0.77301 -0.06826 0.17494 0.23013 1.17437 0.81409 0.75261 0.52076 0.89336 0.95464 0.77296 -0.06827 0.17492 0.23017 1.17450 0.81401 0.75230 0.63383 0.83561 0.87023 0.82731 -0.03272 -0.03143 0.25115 1.17450 0.81401 0.75231 0.63383 0.83585 0.87016 0.82714 -0.03272 -0.03150 0.25121 0.50950 0.19735 0.50949 0.19734 0.51513 0.25056 0.51514 0.25056 0.48374 0.20429 0.48374 0.20429 0.50967 0.25247 0.50966 0.25246 0.51263 0.22974 0.51263 0.22975 0.50680 0.20973 0.50680 0.20973 0.51071 0.22975 0.51071 0.22975 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 Cl Cl Cl Cl N N N N N N C C C 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 -0.048530 -0.048534 -0.038192 -0.038188 -0.381886 -0.381876 -0.149419 -0.149400 0.010129 0.010096 0.175219 0.175144 0.102591 0.102588 -0.312333 -0.312243 -0.248288 -0.248343 0.571064 0.571050 -0.397393 -0.397389 -0.290073 -0.290065 -0.341520 -0.341488 -0.214907 -0.214913 -0.219590 -0.219606 -0.094787 -0.094789 0.293149 0.293173 0.234305 0.234307 0.311971 0.311970 0.237862 0.237874 0.257637 0.257624 0.283466 0.283468 0.259532 0.259534 0.00000 -1.52352883e-04 -9.88523365e-01 -1.12880788e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0004 -2.5126 -0.0287 2.5127 -236.1607 -207.8518 -219.5234 0.0108 0.5858 0.1311 -14.9820 13.3268 1.6552 0.0108 0.5858 0.1311 0.1500 -4.9828 -1.0739 -0.0672 120.7838 0.5515 -0.0830 27.0047 -1.2710 -3.6770 -52400.4122 -4291.8333 -304.8987 1.9711 982.8042 1.9183 -19.7915 947.5153 -23.0271 -9229.2092 -8610.5979 -816.6605 -6.0697 312.6158 0.4589 0 -3013.5272724 4.962E-9 3.722E-5 -11.138774,9.9081586,1.2306154,0.0080065,0.4355208,0.0974352 C01 [X(C22H14Cl4N6)] -0.0001524 -0.9885234 -0.0112881 @ -0.000000666 -0.000033844 0.000001341 0.000000653 -0.000031392 -0.000003469 0.000027848 0.000018599 -0.000001980 -0.000027493 0.000017954 0.000003125 -0.000072644 -0.000068231 -0.000015625 0.000074076 -0.000062917 0.000008513 -0.000095441 -0.000103928 0.000003012 0.000105457 -0.000106816 -0.000006346 -0.000007100 0.000043833 0.000026173 0.000022512 0.000061651 -0.000025361 0.000043725 -0.000068012 -0.000006127 -0.000047150 -0.000071020 0.000004605 0.000087671 0.000170595 -0.000021479 -0.000095000 0.000176933 0.000026043 -0.000000111 0.000046910 0.000002046 -0.000003247 0.000033695 -0.000002091 0.000003519 -0.000011260 -0.000000169 -0.000007633 -0.000010432 0.000000674 -0.000019026 -0.000015090 -0.000011494 0.000022625 -0.000011982 0.000005189 0.000048789 -0.000026318 0.000020842 -0.000051719 -0.000023201 -0.000005695 0.000047812 0.000022170 -0.000003392 -0.000049182 0.000017238 0.000001250 -0.000000322 0.000015730 -0.000002609 0.000000683 0.000012774 0.000002626 -0.000041839 0.000010165 -0.000004577 0.000042270 0.000009377 0.000005562 -0.000020344 -0.000004122 0.000005027 0.000017975 -0.000004519 -0.000004818 0.000000305 -0.000018165 -0.000000579 -0.000001196 -0.000016904 0.000000968 -0.000004589 -0.000010245 0.000000320 -0.000005877 -0.000009434 0.000000669 -0.000002399 0.000004056 -0.000002779 0.000000998 0.000003502 0.000003436 0.000013861 0.000017519 0.000001366 -0.000009677 0.000015530 -0.000002278 -0.000011373 0.000008517 -0.000011783 0.000011467 0.000007123 0.000007638 -0.000001767 -0.000001682 -0.000001685 0.000003113 -0.000002711 0.000002788 0.000006503 -0.000002166 0.000002476 -0.000006709 -0.000002037 -0.000002380 -0.000000874 0.000001560 -0.000001536 0.000001517 0.000000993 0.000002565 490.08759999999967 AuxInfo=1/0/N:17,18,15,16,25,26,29,30,27,28,21,22,19,20,31,32,11,12,23,24,13,14,3,4,1,2,9,10,5,6,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.2,28.2,31.2,32.2/rA:46ClClClClNNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s6;;s11;s5s7s11;s6s8s12;s11;s12;s15;s16s17;;;s9s19;s10s20;s1s19;s2s20;s19;s20;s23;s24;s25;s26;s3s27s29;s4s28s30;s15;s16;s17;s18;s5;s6;s21;s22;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000266258 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C22H14Cl4N6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 490.08759999999967 0 1 AuxInfo=1/0/N:17,18,15,16,25,26,29,30,27,28,21,22,19,20,31,32,11,12,23,24,13,14,3,4,1,2,9,10,5,6,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.2,28.2,31.2,32.2/rA:46ClClClClNNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s6;;s11;s5s7s11;s6s8s12;s11;s12;s15;s16s17;;;s9s19;s10s20;s1s19;s2s20;s19;s20;s23;s24;s25;s26;s3s27s29;s4s28s30;s15;s16;s17;s18;s5;s6;s21;s22;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13165.inp" -scrdir="/scratch/" chk=000266258-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 000266258 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 35 35 35 35 14 14 14 14 14 14 12 12 12 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 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 2 2 2 2 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000176 0.000038 0.027820 0.006778 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.088107e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3190.7934832083 380 872 380 128 128 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 490.08759999999967 AuxInfo=1/0/N:17,18,15,16,25,26,29,30,27,28,21,22,19,20,31,32,11,12,23,24,13,14,3,4,1,2,9,10,5,6,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.2,28.2,31.2,32.2/rA:46ClClClClNNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s6;;s11;s5s7s11;s6s8s12;s11;s12;s15;s16s17;;;s9s19;s10s20;s1s19;s2s20;s19;s20;s23;s24;s25;s26;s3s27s29;s4s28s30;s15;s16;s17;s18;s5;s6;s21;s22;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.672061 0.000000 5.529989 18.327693 0.000000 18.326985 5.529994 19.481263 0.000000 5.157900 10.617837 8.233045 13.222694 0.000000 10.617556 5.158067 13.223283 8.232984 5.495812 0.000000 7.153357 8.519436 10.477885 11.678514 2.261291 3.552363 0.000000 8.518990 7.153807 11.678767 10.477810 3.552330 2.261347 1.365695 0.000000 4.461454 11.716673 6.899149 13.910043 1.365300 6.559300 3.579619 4.800208 0.000000 11.716366 4.461470 13.910649 6.899046 6.559177 1.365301 4.800159 3.579632 7.489267 0.000000 7.504710 8.892238 9.437095 10.831701 2.550921 3.805996 2.476983 2.849244 3.082297 4.513494 0.000000 8.892273 7.504572 10.832530 9.436389 3.806035 2.550836 2.849219 2.476971 4.513718 3.082049 1.451792 0.000000 6.558146 9.273489 9.314273 11.839731 1.400474 4.127370 1.365675 2.368736 2.467435 5.160312 1.448947 2.466043 0.000000 9.273251 6.558297 11.840295 9.314001 4.127364 1.400464 2.368722 1.365674 5.160443 2.467358 2.466045 1.448926 2.742787 0.000000 7.381568 9.950166 8.462221 11.266455 3.102658 5.023867 3.798078 4.278475 2.984011 5.493496 1.429277 2.483420 2.546842 3.778698 0.000000 9.950445 7.380982 11.267715 8.461115 5.023969 3.102432 4.278445 3.798025 5.493843 2.983539 2.483454 1.429270 3.778721 2.546764 2.841066 0.000000 8.623020 9.830865 9.036102 10.456702 4.498487 5.296712 4.932609 5.125807 4.321590 5.415618 2.455960 2.845616 3.810720 4.292338 1.399660 2.449887 0.000000 9.831471 8.622251 10.458306 9.034516 5.296900 4.498262 5.125817 4.932583 5.416088 4.321076 2.845663 2.455944 4.292402 3.810653 2.449909 1.399654 1.423044 0.000000 2.829926 14.138859 4.662126 16.132653 3.655416 8.980884 5.916264 7.191991 2.424113 9.878183 5.398536 6.849886 4.887545 7.581074 4.905577 7.671554 6.005661 7.313877 0.000000 14.138489 2.829920 16.133122 4.662106 8.980689 3.655431 7.191975 5.916341 9.878053 2.424069 6.849483 5.398128 7.580869 4.887440 7.670903 4.904793 7.312976 6.004671 12.244325 0.000000 3.139600 12.895361 6.123379 15.229490 2.293826 7.753584 4.530391 5.844328 1.325510 8.747007 4.398100 5.816728 3.626216 6.366050 4.259755 6.819352 5.547563 6.706684 1.461257 11.151210 0.000000 12.895113 3.139614 15.230105 6.123361 7.753571 2.293883 5.844431 4.530548 8.747081 1.325506 5.816549 4.397873 6.366025 3.626211 6.819002 4.259210 6.706136 5.546919 11.151388 1.461260 9.981459 0.000000 1.830127 15.410575 4.087440 17.542461 4.815839 10.261472 7.039303 8.363903 3.725145 11.214395 6.771382 8.218327 6.137172 8.867990 6.328275 9.082494 7.420863 8.736652 1.423546 13.599604 2.522408 12.469213 0.000000 15.410305 1.830131 17.542959 4.087427 10.261408 4.815914 8.364042 7.039515 11.214368 3.725121 8.218000 6.771028 8.867908 6.137148 9.081885 6.327496 8.735739 7.419837 13.599683 1.423543 12.469140 2.522421 14.939479 0.000000 4.132302 14.250959 4.099701 15.748623 4.256873 9.129774 6.449584 7.603112 2.892334 9.861896 5.360743 6.780093 5.234450 7.743059 4.514317 7.355364 5.356940 6.751874 1.429183 12.139570 2.524495 11.173379 2.423932 13.534800 0.000000 14.250327 4.132308 15.748859 4.099696 9.129234 4.256765 7.602795 6.449419 9.861418 2.892220 6.779367 5.360088 7.742525 5.234148 7.354342 4.513303 6.750607 5.355627 12.139266 1.429185 11.172877 2.524474 13.534444 2.423942 11.868600 0.000000 2.763284 16.626380 2.784609 18.489843 6.104202 11.468370 8.354067 9.654766 4.911098 12.351959 7.854289 9.305408 7.370906 10.068455 7.223393 10.045235 8.165185 9.543481 2.487557 14.703533 3.825480 13.631996 1.406682 16.068943 2.826472 14.544653 0.000000 16.625993 2.763307 18.490191 2.784590 11.468159 6.104239 9.654804 8.354208 12.351763 4.911044 9.304918 7.853814 10.068233 7.370807 10.044407 7.222477 9.542318 8.163938 14.703453 2.487546 13.631769 3.825486 16.068801 1.406683 14.544832 2.826473 17.151195 0.000000 4.639463 15.537086 2.796890 16.766840 5.660778 10.447574 7.850884 8.988753 4.296605 11.114637 6.651277 8.037958 6.620756 9.072857 5.669077 8.485288 6.310531 7.732328 2.480355 13.339248 3.819297 12.434869 2.810171 14.747618 1.404438 12.980030 2.461870 15.706125 0.000000 15.536355 4.639483 16.766922 2.796891 10.446928 5.660674 8.988392 7.850705 11.114018 4.296492 8.037112 6.650548 9.072232 6.620428 8.484073 5.667976 7.730822 6.309014 13.338798 2.480354 12.434238 3.819283 14.747133 2.810187 12.979854 1.404438 15.705812 2.461878 14.029158 0.000000 4.077487 16.663171 1.817911 18.104475 6.433176 11.529359 8.685913 9.909232 5.113917 12.283921 7.778445 9.202504 7.553693 10.136251 6.919165 9.756921 7.659839 9.076140 2.844220 14.561231 4.305476 13.593732 2.412376 15.957745 2.423276 14.267115 1.407252 16.960114 1.411803 15.351036 0.000000 16.662565 4.077508 18.104624 1.817904 11.528880 6.433131 9.909042 8.685875 12.283452 5.113823 9.201784 7.777804 10.135783 7.553458 9.755824 6.918114 9.074717 7.658383 14.560904 2.844206 13.593246 4.305465 15.957374 2.412381 14.267045 2.423269 16.959898 1.407255 15.351122 1.411802 16.655488 0.000000 6.446650 10.966005 7.396421 12.349620 2.796948 5.951490 4.134346 4.893967 2.227021 6.524220 2.168633 3.463148 2.773726 4.633231 1.090476 3.931441 2.176372 3.447143 3.866740 8.742462 3.386416 7.847764 5.289571 10.148462 3.424131 8.444731 6.142347 11.128446 4.599926 9.570442 5.832171 10.845996 0.000000 10.966192 6.445866 12.350926 7.395417 5.951549 2.796631 4.893887 4.134233 6.524534 2.226442 3.463171 2.168623 4.633223 2.773605 3.931447 1.090483 3.447141 2.176386 8.743079 3.865845 7.848063 3.385712 10.149024 5.288669 8.445757 3.423125 11.129250 6.141370 9.571688 4.598919 10.847109 5.831154 5.021743 0.000000 8.776450 10.788429 8.507506 11.013323 5.180813 6.375591 5.910719 6.194197 4.735100 6.421403 3.447274 3.941008 4.704855 5.387677 2.163318 3.437866 1.095424 2.185353 6.026951 8.190020 5.832830 7.687278 7.397939 9.604689 5.144375 7.501320 7.967017 10.322057 5.891340 8.362749 7.287877 9.743531 2.510493 4.349864 0.000000 10.789142 8.775428 11.015188 8.505601 6.375785 5.180560 6.194201 5.910683 6.421895 4.734545 3.941055 3.447264 5.387739 4.704782 3.437885 2.163321 2.185358 1.095423 8.191017 6.025778 7.687879 5.832064 9.605730 7.396671 7.502707 5.142872 10.323393 7.965485 8.364443 5.889558 9.745157 7.286129 4.349860 2.510524 2.512802 0.000000 4.881476 10.794760 8.645000 13.782302 1.035170 5.794500 2.276226 3.641217 2.099998 6.978843 3.402715 4.490527 2.032779 4.511549 4.115796 5.808839 5.503934 6.221707 3.983808 9.396213 2.523765 8.087338 4.919974 10.609754 4.856012 9.683632 6.290825 11.874974 6.234687 11.038129 6.827253 12.046415 3.826796 6.659131 6.212607 7.311497 0.000000 10.794444 4.881821 13.782823 8.645120 5.794590 1.035168 3.641355 2.276361 6.979027 2.100033 4.490568 3.402678 4.511654 2.032801 5.808825 4.115594 6.221584 5.503743 9.396407 3.983956 8.087385 2.523916 10.609791 4.920215 9.684161 4.856033 11.875137 6.291043 11.038739 6.234732 12.046844 6.827381 6.659182 3.826463 7.311369 6.212366 5.914537 0.000000 2.630294 13.055750 6.701452 15.753669 2.540977 7.987623 4.545767 5.908823 2.125094 9.091831 4.981341 6.321568 3.940192 6.644122 5.099027 7.459528 6.446564 7.510440 2.199612 11.515192 1.103676 10.264953 2.731954 12.780815 3.495989 11.664423 4.136693 14.002650 4.678147 12.971671 4.911209 14.067891 4.334841 8.437350 6.827220 8.534068 2.297684 8.185023 0.000000 13.055665 2.630340 15.754394 6.701470 7.987852 2.541117 5.909161 4.546119 9.092130 2.125117 6.321600 4.981277 6.644333 3.940330 7.459402 5.098620 7.510088 6.446079 11.515550 2.199628 10.265161 1.103677 12.781050 2.731997 11.665089 3.495986 14.003018 4.136737 12.972440 4.678160 14.068508 4.911234 8.437303 4.334232 8.533665 6.826585 8.185224 2.297948 10.434679 0.000000 4.994303 13.371039 4.966756 14.693136 3.860670 8.297884 5.902305 6.945785 2.547858 8.944779 4.494109 5.869322 4.600319 6.934561 3.510223 6.341294 4.274715 5.678296 2.166267 11.175145 2.719934 10.265441 3.411469 12.581142 1.093543 10.848753 3.919960 13.554354 2.170034 11.933726 3.419901 13.235596 2.432833 7.430781 4.054908 6.411720 4.643205 8.923015 3.811416 10.814746 0.000000 13.370285 4.994299 14.693318 4.966760 8.297169 3.860474 6.945277 5.901969 8.944150 2.547710 5.868457 4.493344 6.933855 4.599896 6.340158 3.509143 5.676966 4.273359 11.174725 2.166267 10.264797 2.719895 12.580677 3.411474 10.848660 1.093543 13.554086 3.919961 11.933831 2.170037 13.235592 3.419897 7.429629 2.431820 6.410306 4.053435 8.922298 4.643111 10.813930 3.811385 9.815701 0.000000 2.872040 17.578434 2.924914 19.554883 6.993660 12.424891 9.215615 10.542100 5.871000 13.348755 8.870305 10.321958 8.305959 11.028336 8.290590 11.102037 9.253058 10.626758 3.472912 15.717199 4.699901 14.616285 2.178215 17.071469 3.918699 15.592028 1.092231 18.174819 3.453888 16.767325 2.182886 18.010542 7.214451 12.182683 9.058532 11.413977 7.071237 12.786903 4.822641 14.950047 5.012172 14.610976 0.000000 17.578126 2.872077 19.555265 2.924882 12.424776 6.993733 10.542240 9.215840 13.348641 5.870962 10.321532 8.869876 11.028202 8.305914 11.101260 8.289696 10.625621 9.251824 15.717187 3.472903 14.616142 4.699915 17.071395 2.178216 15.592260 3.918697 18.174875 1.092228 16.767680 3.453891 18.010803 2.182884 12.181940 7.213483 11.412653 9.056991 12.786850 7.071504 14.949773 4.822699 14.611294 5.012171 19.190039 0.000000 5.732533 15.731046 2.929858 16.593197 6.312016 10.728512 8.410114 9.456859 4.957552 11.275334 6.927959 8.238801 7.114164 9.389971 5.781882 8.505108 6.186178 7.599773 3.470907 13.405668 4.700980 12.600834 3.903459 14.825867 2.177889 12.932899 3.448855 15.708150 1.093314 13.902999 2.179594 15.258150 4.780730 9.572115 5.593194 8.105256 6.994943 11.398370 5.639794 13.217286 2.513856 11.862787 4.353555 16.784597 0.000000 15.730154 5.732552 16.593117 2.929865 10.727669 6.311868 9.456341 8.409817 11.274505 4.957428 8.237790 6.927128 9.389168 7.113754 8.503686 5.780723 7.598061 6.184517 13.405023 3.470910 12.600005 4.700965 14.825204 3.903472 12.932518 2.177894 15.707666 3.448860 13.902809 1.093312 15.257889 2.179591 9.570624 4.779780 8.103317 5.591248 11.397570 6.994936 13.216334 5.639801 11.862458 2.513868 16.784083 4.353552 13.692587 0.000000 C22H14Cl4N6 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 0 490.08759999999967 AuxInfo=1/0/N:17,18,15,16,25,26,29,30,27,28,21,22,19,20,31,32,11,12,23,24,13,14,3,4,1,2,9,10,5,6,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.2,28.2,31.2,32.2/rA:46ClClClClNNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s6;;s11;s5s7s11;s6s8s12;s11;s12;s15;s16s17;;;s9s19;s10s20;s1s19;s2s20;s19;s20;s23;s24;s25;s26;s3s27s29;s4s28s30;s15;s16;s17;s18;s5;s6;s21;s22;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2893210 0.0248043 0.0228458 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= 27966 NPrTT= 140366 LenC2= 17716 LenP2D= 52751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 380 RedAO= T EigKep= 4.72D-04 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 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= 307 308 308 308 308 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -3013.11972807547 -3013.10685020091 0.012877874558 -3013.31956659537 -0.212716394460 -3012.89189759308 0.427669002299 -3013.48301614497 -0.591118551900 -3013.51717553383 -0.034159388860 -3013.52387380719 -0.006698273355 -3013.52692924124 -0.003055434052 -3013.52712183526 -0.000192594022 -3013.52713183735 -0.000010002087 -3013.52726544469 -0.000133607342 -3013.52727429175 -0.000008847058 -3013.52726367317 0.000010618584 -3013.52727574647 -0.000012073308 -3013.52727619612 -0.000000449647 -3013.52727620187 -0.000000005750 -3013.52727620241 -0.000000000543 -3013.52727620258 -0.000000000169 -3013.52727620260 -0.000000000019 -3013.52727620 19 3.002779475356e+03 -1.348204189566e+04 4.274941660895e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 457018 IEndB= 457018 NGot= 939524096 MDV= 939228499 LenX= 939228499 LenY= 939083658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523252 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= 520000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.23D-14 1.00D-09 XBig12= 5.44D+03 6.85D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.23D-14 1.00D-09 XBig12= 6.42D+02 4.86D+00. 138 vectors produced by pass 2 Test12= 3.23D-14 1.00D-09 XBig12= 3.50D+00 2.17D-01. 138 vectors produced by pass 3 Test12= 3.23D-14 1.00D-09 XBig12= 5.88D-03 7.82D-03. 132 vectors produced by pass 4 Test12= 3.23D-14 1.00D-09 XBig12= 1.29D-06 9.03D-05. 37 vectors produced by pass 5 Test12= 3.23D-14 1.00D-09 XBig12= 2.05D-10 9.99D-07. 2 vectors produced by pass 6 Test12= 3.23D-14 1.00D-09 XBig12= 2.13D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 723 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 521.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1063.446 0.003 388.386 0.043 -0.034 113.841 1906.726 0.001 904.075 0.394 -0.064 171.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7337.200S Sun Mar 4 06:00:02 2018 -100.72259 -100.72259 -100.71838 -100.71838 -14.08483 -14.08482 -14.06608 -14.06607 -14.03875 -14.03869 -9.99942 -9.99939 -9.99098 -9.99098 -9.98751 -9.98751 -9.95793 -9.95792 -9.95488 -9.95467 -9.95445 -9.95445 -9.94386 -9.94385 -9.93880 -9.93879 -9.93773 -9.93773 -9.93217 -9.93189 -9.92724 -9.92722 -9.20157 -9.20157 -9.19736 -9.19736 -7.02730 -7.02730 -7.02320 -7.02320 -7.01357 -7.01357 -7.01334 -7.01333 -7.00941 -7.00940 -7.00894 -7.00894 -0.97851 -0.97069 -0.94014 -0.84582 -0.84204 -0.83283 -0.81360 -0.80662 -0.80557 -0.79633 -0.76978 -0.76572 -0.73467 -0.72695 -0.70786 -0.70713 -0.69916 -0.69490 -0.68474 -0.63204 -0.61741 -0.60285 -0.59904 -0.58446 -0.57916 -0.56940 -0.55588 -0.55013 -0.52632 -0.51970 -0.50266 -0.49824 -0.48373 -0.48145 -0.47459 -0.46336 -0.44252 -0.44218 -0.43032 -0.42993 -0.42810 -0.42261 -0.41801 -0.41040 -0.40904 -0.40854 -0.40591 -0.40410 -0.39926 -0.38803 -0.38111 -0.36636 -0.35703 -0.35700 -0.35065 -0.34814 -0.34574 -0.34205 -0.33287 -0.33168 -0.32799 -0.31516 -0.29933 -0.29173 -0.29140 -0.29042 -0.28473 -0.28297 -0.28278 -0.27003 -0.26006 -0.25918 -0.25706 -0.25544 -0.24704 -0.24674 -0.23817 -0.21590 -0.20295 -0.18204 -0.11645 -0.09763 -0.08737 -0.07930 -0.06745 -0.06740 -0.04915 -0.04908 -0.02526 -0.02259 -0.01126 -0.00882 -0.00882 0.01662 0.04844 0.04980 0.06620 0.06876 0.08043 0.08049 0.08161 0.09720 0.10497 0.11171 0.11288 0.11347 0.11917 0.12743 0.13398 0.13827 0.14080 0.15339 0.15587 0.15846 0.16438 0.16554 0.17641 0.17747 0.18666 0.19078 0.19838 0.20661 0.21316 0.22043 0.22438 0.23205 0.23625 0.23795 0.24042 0.24739 0.24853 0.25332 0.26726 0.26737 0.26953 0.27713 0.27939 0.28009 0.28826 0.29126 0.29248 0.29416 0.30589 0.31035 0.31122 0.31277 0.31653 0.33099 0.33294 0.33746 0.34248 0.34323 0.34465 0.34679 0.34951 0.35762 0.35992 0.36143 0.36466 0.36521 0.37217 0.37451 0.37536 0.37900 0.37959 0.38024 0.38126 0.38872 0.39088 0.39171 0.39464 0.40180 0.40189 0.40345 0.40467 0.40958 0.41466 0.41979 0.42623 0.43041 0.43307 0.43742 0.44542 0.46033 0.47315 0.48176 0.48528 0.49123 0.49800 0.50473 0.50802 0.52084 0.52129 0.52208 0.53189 0.53701 0.55519 0.56378 0.56554 0.56699 0.56777 0.57050 0.59004 0.59428 0.59830 0.60970 0.61114 0.61165 0.62294 0.62994 0.63512 0.63947 0.64815 0.66161 0.66190 0.66854 0.67051 0.67645 0.69196 0.69313 0.69356 0.70628 0.70658 0.71018 0.71828 0.72791 0.73765 0.73858 0.74985 0.75109 0.76835 0.79144 0.80095 0.80418 0.82675 0.83681 0.85146 0.86306 0.86346 0.89003 0.89938 0.91890 0.92033 0.93244 0.95931 0.95956 0.96541 0.97068 0.97540 0.99740 1.00949 1.01201 1.02407 1.03750 1.04816 1.07253 1.08307 1.09410 1.10009 1.10545 1.12490 1.12794 1.15102 1.15827 1.15855 1.17649 1.20303 1.22182 1.23280 1.23322 1.26840 1.28068 1.29853 1.29959 1.37648 1.38395 1.41498 1.45527 1.49565 1.50558 1.51408 1.53783 1.57142 1.60485 5.85509 5.85510 5.86530 5.86531 5.88702 5.88707 5.89299 5.89305 5.89766 5.89775 5.91763 5.91854 8.76357 8.76436 8.84091 8.84107 22.23464 22.23916 22.24648 22.47876 22.47917 22.49352 22.54630 22.54940 22.56306 22.56930 22.57390 22.58527 22.62452 22.64364 22.64403 22.66605 22.67812 22.68744 22.70019 22.75206 22.75598 22.77712 31.39229 31.45257 31.48119 31.52279 31.52476 31.58307 217.65884 217.65970 217.75114 217.75130 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 Cl Cl Cl Cl N N N N N N C C C 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 -0.048538 -0.048537 -0.038190 -0.038186 -0.381882 -0.381865 -0.149396 -0.149379 0.010138 0.010104 0.175189 0.175122 0.102580 0.102569 -0.312328 -0.312233 -0.248282 -0.248338 0.571042 0.571040 -0.397399 -0.397400 -0.290055 -0.290058 -0.341520 -0.341489 -0.214905 -0.214907 -0.219591 -0.219608 -0.094791 -0.094792 0.293150 0.293173 0.234308 0.234309 0.311971 0.311970 0.237860 0.237875 0.257638 0.257625 0.283468 0.283469 0.259535 0.259536 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl Cl N N N N N N C C C C C C C C C C C C C C C C C C C C C C -0.048538 -0.048537 -0.038190 -0.038186 -0.069912 -0.069895 -0.149396 -0.149379 0.010138 0.010104 0.175189 0.175122 0.102580 0.102569 -0.019178 -0.019059 -0.013975 -0.014029 0.571042 0.571040 -0.159538 -0.159525 -0.290055 -0.290058 -0.083882 -0.083864 0.068563 0.068561 0.039944 0.039928 -0.094791 -0.094792 0.00000 -3.67215419e-04 9.88643588e-01 -7.92834469e-04 1.06344558e+03 3.27898326e-03 3.88385885e+02 4.31237765e-02 -3.36632466e-02 1.13840656e+02 -3.0327 -0.0012 -0.0006 0.0012 1.5530 5.0109 7.6141 9.1232 15.2614 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5964 9.1163 15.2532 17.8765 30.7108 39.5067 55.4645 73.5798 103.1504 111.0483 121.0819 127.4928 128.2883 160.6354 161.7843 172.3999 174.2911 198.0179 198.5496 218.3606 234.8146 237.9853 251.2183 275.2659 298.1814 355.2024 355.5123 357.8818 363.8262 372.5029 375.7018 379.4399 417.2044 420.1849 421.2581 453.6957 453.8301 456.8181 493.6790 500.0051 501.8749 549.5309 549.6129 561.1132 618.5209 633.0446 635.1284 651.8032 654.0805 658.4037 689.7703 712.4719 712.6131 718.7369 739.4770 743.9668 746.9525 779.4322 782.6615 790.2507 799.4468 827.9669 828.3202 867.8274 867.8398 867.8934 889.9331 908.9126 921.0106 921.0681 966.1480 966.6675 999.2809 1015.9901 1019.9876 1020.1736 1029.2729 1066.3306 1075.0542 1081.8482 1083.2308 1103.0353 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