Gaussian 09 GINC-KIMIK2024 CBGUSER 000261713 EM64L-G09RevD.01 8-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 318.22489999999976 0 1 AuxInfo=1/0/N:25,23,24,19,20,12,8,13,14,17,18,21,15,22,16,9,11,10,7,6,5,4,3,1,2/E:(2,3)(4,5)(8,9)(10,11)(24,25)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:48OONNN2N2N2CC3C3C3CCCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s5;s3s6s9;s4s7s9;s8;s4;s4;s3s5;s12;s1s13;s2s14;s16;s16;s6s7;;s19s22;s20s22;s22;s8;s8;s12;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s19;s20;s21;s23;s24;s25;s25;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15497.inp" -scrdir="/scratch/" chk=000261713.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 000261713 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 23 24 25 25 25 17 47 18 48 8 10 15 11 13 14 9 15 10 21 11 21 12 26 27 10 11 16 28 29 17 30 31 18 32 33 34 19 20 35 36 37 38 23 39 24 40 41 23 24 25 42 43 44 45 46 1.4496 0.9741 1.4355 0.9902 1.4745 1.3966 1.4279 1.377 1.4824 1.4913 1.4043 1.3398 1.3747 1.3567 1.3861 1.3695 1.5384 1.1142 1.121 1.4436 1.4357 1.5046 1.111 1.1093 1.5319 1.117 1.1255 1.5332 1.1187 1.1197 1.0799 1.402 1.4034 1.1049 1.1036 1.1069 1.1073 1.3965 1.0883 1.3949 1.0891 1.1036 1.4031 1.4049 1.4943 1.0881 1.0881 1.1004 1.0984 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 17 18 8 8 10 11 11 13 9 10 11 3 3 3 12 12 26 5 5 10 3 3 6 4 4 7 8 8 8 16 16 28 4 4 4 17 17 30 4 4 4 18 18 32 3 3 5 12 12 19 1 1 1 13 13 35 2 2 2 14 14 37 16 16 23 16 16 24 6 6 7 23 23 24 19 19 22 20 20 22 22 22 22 44 44 45 1 2 3 3 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 47 48 10 15 15 13 14 14 15 21 21 12 26 27 26 27 27 10 11 11 6 9 9 7 9 9 16 28 29 28 29 29 17 30 31 30 31 31 18 32 33 32 33 33 5 34 34 19 20 20 13 35 36 35 36 36 14 37 38 37 38 38 23 39 39 24 40 40 7 41 41 24 25 25 22 42 42 22 43 43 44 45 46 45 46 46 110.3267 110.7706 126.3114 127.2621 106.2423 121.7075 120.4685 115.1123 106.2709 113.0071 119.8268 112.2854 108.6074 108.3254 110.2343 110.0354 107.1972 109.3568 133.5845 117.0575 128.9682 106.0666 124.9626 117.602 124.7821 117.5459 112.0954 108.5118 110.6598 110.2713 110.1787 104.8659 112.677 110.4353 107.9741 110.2051 109.43 105.8617 111.7366 110.2211 108.645 109.3644 109.9281 106.8211 112.0509 122.0481 125.8939 120.2846 120.2987 119.4165 105.3027 108.1542 109.2681 112.7749 111.2663 109.8866 112.8634 107.1696 103.5047 110.5121 112.9427 109.4849 120.3202 120.1794 119.4997 120.289 120.0168 119.6915 127.539 116.9568 115.504 119.284 120.6993 120.0136 120.3293 119.633 120.037 120.3602 119.7536 119.8852 110.7007 111.833 112.7064 107.2364 107.0469 107.0209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 47 47 47 48 48 48 10 10 10 15 15 15 8 8 15 15 8 8 10 10 13 13 14 14 11 11 11 14 14 14 11 11 11 13 13 13 15 15 9 9 21 21 10 10 21 21 11 11 3 3 3 26 26 26 27 27 27 5 5 11 11 5 5 10 10 8 8 28 28 29 29 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 12 12 20 20 12 12 19 19 16 16 39 39 16 16 40 40 24 24 25 25 23 23 25 25 23 23 23 24 24 24 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 17 17 17 18 18 18 8 8 8 8 8 8 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 9 9 15 15 10 10 21 21 11 11 21 21 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 25 25 13 35 36 14 37 38 12 26 27 12 26 27 6 9 6 9 5 34 5 34 7 9 7 9 17 30 31 17 30 31 18 32 33 18 32 33 10 11 3 34 3 9 7 41 4 9 6 41 16 28 29 16 28 29 16 28 29 3 6 3 6 4 7 4 7 19 20 19 20 19 20 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 23 39 23 39 24 40 24 40 22 42 22 42 22 43 22 43 19 42 19 42 20 43 20 43 44 45 46 44 45 46 165.7437 -73.4535 46.14 29.7264 -92.1645 152.1616 115.7042 -122.1296 -6.0164 -58.6728 63.4934 179.6066 4.1191 -176.4588 179.4602 -1.1176 176.2191 -4.693 0.9362 -179.9758 -175.4723 7.6538 -15.0438 168.0823 85.9391 -37.7815 -153.0915 -75.4666 160.8128 45.5028 133.9838 12.1635 -104.5647 -64.361 173.8188 57.0906 -0.412 -179.9897 -0.3172 -179.3629 -179.3088 1.3688 -0.8141 179.0456 -174.3548 2.7496 -1.2821 178.8566 -72.6538 165.3233 50.7787 166.1087 44.0858 -70.4588 48.0857 -73.9372 171.5182 0.9794 -179.5688 -179.3641 0.0878 -5.7439 177.3806 174.7034 -2.1721 -93.4503 86.3899 27.5625 -152.5972 142.8473 -37.3125 78.7214 -39.0031 -163.0096 -157.4306 84.8449 -39.1616 -41.4129 -159.1375 76.856 75.1652 -164.8471 -41.8159 -162.5225 -42.5347 80.4965 -45.5415 74.4463 -162.5225 -179.8536 0.4305 0.3047 -179.4111 179.8977 -0.6989 -0.2607 179.1427 -0.1379 -179.8249 179.5799 -0.1071 0.0496 179.686 -179.3557 0.2807 -0.0747 179.6111 -179.4303 0.2555 0.1187 -179.5172 179.4788 -0.1571 105.5787 -134.9072 -14.2783 -73.7722 45.7418 166.3707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 98497 LenC2= 16178 LenP2D= 49805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 7.68D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00198 0.00268 0.00358 0.00424 0.00585 0.00830 0.00928 0.01057 0.01093 0.01459 0.01505 0.01577 0.01624 0.01695 0.01713 0.01799 0.01882 0.01912 0.02021 0.02069 0.02079 0.02094 0.02099 0.02103 0.02110 0.02128 0.02263 0.02855 0.03272 0.04104 0.04203 0.04298 0.04983 0.05175 0.05330 0.05363 0.05498 0.05554 0.05744 0.05972 0.06441 0.07148 0.07190 0.07261 0.09343 0.09504 0.09624 0.09723 0.11274 0.11980 0.12676 0.12900 0.12957 0.13554 0.13920 0.14005 0.15735 0.15895 0.15927 0.15993 0.15999 0.16000 0.16004 0.16009 0.16013 0.16098 0.17391 0.21850 0.21976 0.22230 0.22394 0.22948 0.23102 0.23201 0.23797 0.24135 0.24385 0.24677 0.24772 0.24958 0.25011 0.25071 0.25523 0.28174 0.28656 0.28990 0.30835 0.31007 0.31557 0.31644 0.31705 0.31966 0.32114 0.32421 0.32508 0.32656 0.32785 0.32862 0.32999 0.33128 0.33220 0.33323 0.33485 0.33624 0.33840 0.33942 0.34576 0.34862 0.34969 0.35023 0.35037 0.35212 0.35427 0.35987 0.37011 0.37992 0.38602 0.39242 0.41528 0.41571 0.42541 0.44590 0.44671 0.44956 0.45083 0.45593 0.46018 0.46650 0.49019 0.49250 0.49745 0.50581 0.52490 0.52596 0.54680 0.64950 0.75918 RFO step: Lambda=-3.40000769D-08. 1 2 3 0.00151286 0.00000130 0.00000000 0.00000100 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.81020 1.86605 2.77126 1.89575 2.78304 2.64478 2.64156 2.60809 2.80182 2.80999 2.67472 2.54133 2.57679 2.57894 2.61517 2.57355 2.94048 2.09056 2.08575 2.69746 2.72545 2.87460 2.09233 2.09181 2.89851 2.08366 2.08879 2.91440 2.08276 2.09147 2.05572 2.67726 2.67917 2.09351 2.09540 2.10262 2.08803 2.66815 2.07415 2.66721 2.07380 2.06820 2.67975 2.68120 2.87112 2.07279 2.07354 2.09232 2.08858 2.08601 1.93441 1.90683 2.18635 2.23877 1.85741 2.12054 2.09107 2.07144 1.82795 1.93704 2.09995 1.97237 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0.00103 0.00109 -0.00144 -0.00157 -0.00159 -0.00056 -0.00057 -0.00056 -0.00007 -0.00008 -0.00007 0.00044 0.00029 0.00004 -0.00012 -0.00040 -0.00044 0.00002 -0.00002 0.00053 0.00047 0.00015 0.00008 -0.00123 -0.00144 -0.00133 -0.00086 -0.00106 -0.00095 0.00111 0.00110 0.00111 0.00074 0.00073 0.00074 -0.00016 -0.00021 0.00009 0.00013 -0.00009 0.00009 -0.00016 0.00010 0.00004 0.00010 0.00007 -0.00019 0.00025 0.00027 0.00030 0.00024 0.00027 0.00029 0.00027 0.00029 0.00032 0.00018 0.00002 0.00021 0.00006 -0.00004 -0.00011 -0.00009 -0.00016 -0.00145 -0.00142 -0.00149 -0.00146 -0.00148 -0.00145 -0.00005 -0.00003 -0.00005 0.00005 0.00008 0.00005 -0.00002 0.00001 -0.00002 0.00077 0.00072 0.00067 0.00068 0.00063 0.00058 0.00071 0.00066 0.00061 -0.00005 -0.00003 -0.00007 -0.00005 0.00003 0.00009 0.00006 0.00012 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00007 -0.00006 0.00003 0.00004 0.00005 0.00006 -0.00004 -0.00004 -0.00006 -0.00007 -0.00107 -0.00107 -0.00105 -0.00104 -0.00105 -0.00102 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0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00111 0.00099 0.00108 -0.00155 -0.00165 -0.00167 -0.00060 -0.00063 -0.00062 -0.00034 -0.00036 -0.00036 0.00021 0.00011 -0.00001 -0.00011 -0.00020 -0.00019 0.00002 0.00003 0.00026 0.00017 -0.00002 -0.00011 -0.00131 -0.00148 -0.00137 -0.00103 -0.00120 -0.00109 0.00130 0.00123 0.00126 0.00103 0.00096 0.00099 -0.00015 -0.00013 0.00008 0.00007 0.00005 0.00017 -0.00021 0.00001 0.00014 0.00023 0.00001 -0.00020 0.00008 0.00014 0.00018 0.00010 0.00016 0.00020 0.00014 0.00020 0.00024 0.00016 0.00006 0.00015 0.00005 -0.00017 -0.00027 -0.00015 -0.00025 -0.00168 -0.00164 -0.00176 -0.00172 -0.00175 -0.00170 -0.00020 -0.00017 -0.00019 -0.00011 -0.00008 -0.00010 -0.00017 -0.00015 -0.00017 0.00078 0.00073 0.00066 0.00078 0.00073 0.00066 0.00077 0.00072 0.00065 -0.00006 -0.00003 -0.00011 -0.00008 0.00005 0.00012 0.00009 0.00017 0.00004 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00009 -0.00008 0.00004 0.00005 0.00006 0.00006 -0.00006 -0.00007 -0.00007 -0.00008 -0.00103 -0.00103 -0.00101 -0.00102 -0.00102 -0.00099 2.81010 1.86603 2.77133 1.89579 2.78302 2.64475 2.64161 2.60806 2.80182 2.81007 2.67472 2.54132 2.57678 2.57892 2.61514 2.57356 2.94052 2.09055 2.08575 2.69746 2.72541 2.87459 2.09232 2.09182 2.89854 2.08364 2.08878 2.91437 2.08276 2.09146 2.05572 2.67726 2.67921 2.09352 2.09540 2.10258 2.08807 2.66818 2.07415 2.66721 2.07381 2.06819 2.67975 2.68121 2.87113 2.07279 2.07354 2.09233 2.08857 2.08602 1.93459 1.90709 2.18641 2.23871 1.85741 2.12048 2.09104 2.07154 1.82793 1.93707 2.09989 1.97244 1.90202 1.85186 1.91734 1.92491 1.89276 1.91560 2.33775 2.02983 2.20946 1.84852 2.22516 2.05615 2.18769 2.03934 1.97781 1.86219 1.90233 1.92664 1.92660 1.86378 1.99785 1.89100 1.90326 1.87228 1.89802 1.89932 2.00613 1.85398 1.89393 1.90673 1.90044 1.90010 1.97531 2.13539 2.17237 2.10866 2.11333 2.06082 1.90719 1.91775 1.90936 1.93244 1.88757 1.90917 2.00122 1.91368 1.86312 1.86844 1.92857 1.88633 2.11112 2.08722 2.08485 2.11071 2.08510 2.08738 2.23498 2.02869 2.01951 2.05698 2.11507 2.11104 2.11332 2.08725 2.08261 2.11339 2.08665 2.08315 1.93738 1.94747 1.94608 1.87020 1.87464 1.88456 2.98829 -1.17137 0.92481 0.42669 -1.67528 2.56862 1.93051 -2.21585 -0.18101 -1.16654 0.97029 3.00513 0.04210 -3.10940 -3.13595 -0.00427 3.10805 -0.04902 0.00437 3.13048 3.09182 -0.05279 -0.03213 3.10646 2.03754 -0.05065 -2.11541 -1.12151 3.07348 1.00872 2.07973 -0.03090 -2.07142 -1.04471 3.12785 1.08733 -0.00040 -3.13945 -0.00245 -3.12818 -3.14021 0.01340 -0.00559 3.13780 -3.13345 0.01089 -0.00635 3.13345 -1.10094 3.05831 1.05171 3.05400 0.93006 -1.07653 0.96860 -1.15534 3.12125 0.00298 3.13455 -3.14065 -0.00909 -0.00367 3.13494 3.14060 -0.00398 -1.48227 1.62916 0.60517 -2.56658 2.66166 -0.51009 1.29106 -0.82357 -2.91508 -2.89350 1.27505 -0.81645 -0.84204 -2.95667 1.23501 1.16606 -2.99032 -0.94015 -3.03561 -0.90881 1.14137 -0.96246 1.16434 -3.06867 3.10977 -0.03256 -0.00255 3.13831 -3.10897 0.03487 0.00326 -3.13608 -0.00332 3.13951 3.13901 -0.00135 0.00187 -3.13968 3.14120 -0.00034 0.00828 -3.13455 -3.11903 0.02133 -0.00756 3.13398 3.11978 -0.02186 1.80138 -2.39704 -0.28807 -1.32548 0.75928 2.86825 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.006525 0.001513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.131072e-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 R50 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 23 24 25 25 25 17 47 18 48 8 10 15 11 13 14 9 15 10 21 11 21 12 26 27 10 11 16 28 29 17 30 31 18 32 33 34 19 20 35 36 37 38 23 39 24 40 41 23 24 25 42 43 44 45 46 1.4871 0.9875 1.4665 1.0032 1.4727 1.3996 1.3979 1.3801 1.4827 1.487 1.4154 1.3448 1.3636 1.3647 1.3839 1.3619 1.556 1.1063 1.1037 1.4274 1.4422 1.5212 1.1072 1.1069 1.5338 1.1026 1.1053 1.5422 1.1021 1.1068 1.0878 1.4167 1.4178 1.1078 1.1088 1.1127 1.1049 1.4119 1.0976 1.4114 1.0974 1.0944 1.4181 1.4188 1.5193 1.0969 1.0973 1.1072 1.1052 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 17 18 8 8 10 11 11 13 9 10 11 3 3 3 12 12 26 5 5 10 3 3 6 4 4 7 8 8 8 16 16 28 4 4 4 17 17 30 4 4 4 18 18 32 3 3 5 12 12 19 1 1 1 13 13 35 2 2 2 14 14 37 16 16 23 16 16 24 6 6 7 23 23 24 19 19 22 20 20 22 22 22 22 44 44 45 1 2 3 3 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 47 48 10 15 15 13 14 14 15 21 21 12 26 27 26 27 27 10 11 11 6 9 9 7 9 9 16 28 29 28 29 29 17 30 31 30 31 31 18 32 33 32 33 33 5 34 34 19 20 20 13 35 36 35 36 36 14 37 38 37 38 38 23 39 39 24 40 40 7 41 41 24 25 25 22 42 42 22 43 43 44 45 46 45 46 46 110.8334 109.2533 125.2686 128.2718 106.422 121.4979 119.8095 118.6848 104.7341 110.9844 120.3182 113.0084 108.9796 106.102 109.8574 110.2916 108.4469 109.7543 133.9437 116.3019 126.5909 105.9127 127.4937 117.8081 125.3501 116.8416 113.3172 106.6994 108.996 110.3904 110.383 106.7866 114.4669 108.3473 109.0484 107.2664 108.7524 108.8281 114.947 106.2267 108.5101 109.242 108.8895 108.8703 113.1763 122.3507 124.4665 120.8154 121.0857 118.0771 109.2869 109.8726 109.3948 110.7227 108.1436 109.3883 114.6582 109.6541 106.7374 107.0456 110.5128 108.0801 120.9574 119.5903 119.4523 120.9346 119.4659 119.5993 128.0545 116.2347 115.7107 117.8572 121.1848 120.9529 121.0842 119.5908 119.3249 121.0876 119.5561 119.3563 111.0045 111.5815 111.5017 107.1543 107.4099 107.9768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 47 47 47 48 48 48 10 10 10 15 15 15 8 8 15 15 8 8 10 10 13 13 14 14 11 11 11 14 14 14 11 11 11 13 13 13 15 15 9 9 21 21 10 10 21 21 11 11 3 3 3 26 26 26 27 27 27 5 5 11 11 5 5 10 10 8 8 28 28 29 29 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 12 12 20 20 12 12 19 19 16 16 39 39 16 16 40 40 24 24 25 25 23 23 25 25 23 23 23 24 24 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 17 17 17 18 18 18 8 8 8 8 8 8 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 9 9 15 15 10 10 21 21 11 11 21 21 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 25 13 35 36 14 37 38 12 26 27 12 26 27 6 9 6 9 5 34 5 34 7 9 7 9 17 30 31 17 30 31 18 32 33 18 32 33 10 11 3 34 3 9 7 41 4 9 6 41 16 28 29 16 28 29 16 28 29 3 6 3 6 4 7 4 7 19 20 19 20 19 20 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 23 39 23 39 24 40 24 40 22 42 22 42 22 43 22 43 19 42 19 42 20 43 20 43 44 45 46 44 45 171.1528 -67.1716 52.9261 24.5363 -95.8916 147.2667 110.6446 -126.923 -10.3355 -66.8181 55.6142 172.2018 2.4002 -178.1618 -179.6763 -0.2383 178.09 -2.7978 0.2495 179.3616 177.133 -3.0342 -1.8395 177.9932 116.8173 -2.8173 -121.1255 -64.1989 176.1665 57.8582 119.085 -1.8413 -118.7556 -59.9164 179.1574 62.243 -0.0145 -179.8699 -0.1449 -179.2351 -179.9232 0.758 -0.3083 179.7824 -179.5417 0.6112 -0.3645 179.5452 -63.0838 175.22 60.2486 174.9755 53.2793 -61.6922 55.4886 -66.2076 178.8209 0.1616 179.5929 -179.9545 -0.5233 -0.2002 179.634 179.9516 -0.2141 -84.8315 93.4378 34.7748 -146.9558 152.602 -29.1287 73.9832 -47.1776 -167.0107 -165.7793 73.0599 -46.7732 -48.2352 -169.3961 70.7708 66.7654 -171.3748 -53.9043 -173.9725 -52.1127 65.3579 -55.1889 66.6708 -175.8586 178.1804 -1.8636 -0.1398 179.8162 -178.1337 1.991 0.1818 -179.6936 -0.1926 179.8785 179.8513 -0.0776 0.1074 -179.8901 179.9826 -0.0149 0.4719 -179.599 -178.7104 1.2187 -0.4298 179.5677 178.7544 -1.2481 103.2707 -137.2813 -16.4473 -75.8863 43.5617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.22489999999976 AuxInfo=1/0/N:25,23,24,19,20,12,8,13,14,17,18,21,15,22,16,9,11,10,7,6,5,4,3,1,2/E:(2,3)(4,5)(8,9)(10,11)(24,25)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:48OONNN2N2N2CC3C3C3CCCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s5;s3s6s9;s4s7s9;s8;s4;s4;s3s5;s12;s1s13;s2s14;s16;s16;s6s7;;s19s22;s20s22;s22;s8;s8;s12;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s19;s20;s21;s23;s24;s25;s25;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.051617 0.000000 6.812572 7.763677 0.000000 3.042691 3.117210 4.760663 0.000000 4.814050 5.886862 2.295789 3.193170 0.000000 6.813019 7.280927 2.501036 4.259518 3.644525 0.000000 5.039376 5.095193 4.110091 2.363510 3.783349 2.445473 0.000000 8.228583 9.219778 1.474517 6.192003 3.714955 3.137646 5.247874 0.000000 4.780184 5.532570 2.269516 2.492549 1.404274 2.499654 2.413101 3.708362 0.000000 6.121851 6.839199 1.396640 3.756298 2.323780 1.374676 2.734381 2.561994 1.443639 0.000000 4.110602 4.464313 3.610245 1.377010 2.610169 2.888448 1.386118 4.974686 1.435668 2.455770 0.000000 8.608032 10.038948 2.502248 7.016054 4.363405 4.209299 6.202068 1.538383 4.575673 3.606315 5.861612 0.000000 2.370715 2.978769 5.074877 1.482385 2.994684 5.254864 3.744149 6.548409 2.980688 4.418220 2.497863 7.230853 0.000000 3.019919 2.474173 6.080805 1.491346 4.656627 5.131389 2.795455 7.459775 3.837213 4.935659 2.490558 8.266153 2.509588 0.000000 6.077100 7.211703 1.427915 4.440497 1.339841 3.609798 4.538506 2.600524 2.195785 2.259457 3.616722 3.190038 4.333554 5.882774 0.000000 8.384586 10.028889 3.124940 6.976890 4.778375 4.099817 5.962437 2.524264 4.728838 3.767572 5.801679 1.504637 7.333133 8.054763 3.894219 0.000000 1.449629 3.671017 5.515055 2.509018 3.432319 5.870779 4.484637 6.930506 3.621744 4.988306 3.310193 7.304019 1.531898 3.191453 4.674333 7.217137 0.000000 3.591347 1.435500 7.159057 2.503658 5.596844 6.285610 3.979864 8.560652 4.924218 6.068108 3.658909 9.480863 3.066323 1.533177 6.860776 9.409988 3.984775 0.000000 9.488150 11.066019 4.230192 7.987018 6.051845 4.648467 6.654045 3.389870 5.810439 4.691451 6.743843 2.521360 8.501554 8.943620 5.195218 1.402023 8.404473 10.333683 0.000000 7.282356 9.193326 3.313482 6.250469 4.318607 4.145942 5.486980 3.327741 4.282371 3.679320 5.216257 2.522695 6.534540 7.248438 3.752332 1.403373 6.195548 8.663558 2.422370 0.000000 6.258832 6.444994 3.632801 3.620023 4.108701 1.356733 1.369469 4.466130 2.733158 2.277798 2.384338 5.476222 4.881094 4.163441 4.471183 5.207023 5.560639 5.311111 5.708773 4.995902 0.000000 8.682380 10.601914 5.336284 7.735441 6.487714 5.223022 6.502689 5.100335 6.098990 5.346552 6.673275 4.317472 8.290977 8.403662 6.053910 2.812836 7.867846 9.911881 2.428583 2.429124 5.823787 0.000000 9.621002 11.329154 5.214389 8.327671 6.796638 5.178634 6.901897 4.609320 6.413884 5.400367 7.133896 3.806147 8.928703 9.102723 6.136981 2.427494 8.690292 10.565209 1.396500 2.796353 5.998535 1.403149 0.000000 7.453208 9.506838 4.500722 6.678505 5.310195 4.731007 5.783391 4.562103 5.069019 4.546818 5.709756 3.805568 7.079557 7.442308 4.973134 2.426940 6.576443 8.936861 2.795597 1.394946 5.322998 1.404891 2.423014 0.000000 9.181595 11.172833 6.691766 8.485350 7.657519 6.258791 7.219952 6.545968 7.168148 6.524083 7.521742 5.811715 9.106409 8.937285 7.376725 4.307082 8.565532 10.467108 3.800674 3.795055 6.620125 1.494292 2.518455 2.511336 0.000000 8.855505 9.657739 2.112813 6.742077 4.127537 3.885109 5.939061 1.114166 4.295262 3.271953 5.594041 2.189430 7.001135 8.072022 2.931909 3.473428 7.510552 9.040782 4.255398 4.349043 5.192868 6.149060 5.558203 5.628558 7.608879 0.000000 8.654136 9.484343 2.114323 6.412628 4.392219 2.696172 5.065024 1.121036 4.034285 2.657229 5.094654 2.192038 6.998959 7.547588 3.476643 2.698771 7.449516 8.674288 3.143457 3.614915 4.046685 4.906463 4.268669 4.625303 6.276434 1.799072 0.000000 9.710702 11.095818 3.428739 8.072129 5.375633 5.027223 7.171285 2.164763 5.605657 4.556786 6.894657 1.110985 8.290103 9.327189 4.133516 2.157903 8.393837 10.518852 2.656516 3.397623 6.342062 4.815992 4.032006 4.553414 6.285290 2.408912 2.604142 0.000000 8.277991 9.874083 2.709733 6.975490 4.067616 4.821355 6.534775 2.191172 4.607094 3.944010 5.966872 1.109262 6.961187 8.295436 2.860264 2.155426 6.922627 9.469844 3.360006 2.698329 6.013449 4.813776 4.526083 4.057651 6.280833 2.608443 3.114904 1.759857 0.000000 3.324422 3.845201 4.476192 2.145053 2.292419 5.091848 4.050898 5.929623 2.665433 4.063766 2.696188 6.654166 1.116950 3.444592 3.572092 6.967978 2.185457 3.920768 8.204509 6.312026 4.981153 8.289824 8.794359 7.059858 9.256870 6.249705 6.492989 7.666198 6.316221 0.000000 2.468732 2.121265 6.074604 2.119904 3.986965 6.169466 4.463311 7.546904 3.984952 5.401770 3.357880 8.293498 1.125522 2.647204 5.307710 8.444565 2.181886 2.601314 9.609549 7.660018 5.683703 9.392778 10.037857 8.189154 10.169326 7.923286 7.986675 9.335552 8.007537 1.789295 0.000000 3.986519 3.404036 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6.837520 1.107211 8.357189 9.280211 4.239621 2.171065 9.034909 10.414873 2.722903 3.409974 6.134645 4.899203 4.109454 4.593147 6.395900 2.439293 2.530706 0.000000 9.117105 10.049923 2.781164 7.100690 4.242212 4.778636 6.576378 2.183546 4.719559 4.004995 6.069329 1.106940 7.157729 8.443388 3.029102 2.170768 7.692483 9.579327 3.424741 2.704204 6.000705 4.900026 4.605035 4.097365 6.395722 2.529645 3.101574 1.777404 0.000000 3.387830 4.039381 4.284264 2.107903 2.076274 4.935220 3.930784 5.744246 2.464930 3.867056 2.554724 6.466470 1.102623 3.462753 3.399406 6.579614 2.138308 4.113526 7.642934 5.959645 4.836085 7.618260 8.103873 6.540009 8.499330 6.118923 6.248860 7.515980 6.243222 0.000000 2.602820 2.362501 5.802930 2.118909 3.752806 5.964419 4.347789 7.263983 3.763639 5.146516 3.213127 8.129253 1.105339 2.807505 5.062021 8.204208 2.159736 2.815994 9.158240 7.598271 5.515454 9.017494 9.527546 8.039198 9.748351 7.599104 7.630268 9.159708 7.983019 1.795612 0.000000 4.075587 3.457471 6.005492 2.083694 5.032283 4.628719 2.178509 7.254808 3.925905 4.707457 2.485230 8.115458 3.442018 1.102149 6.097604 7.686595 4.125809 2.171075 8.098335 7.198997 3.455884 7.602549 8.060598 7.155928 7.962293 7.943180 7.108967 9.075392 8.431927 4.191064 3.777819 0.000000 2.451200 2.755239 6.663401 2.116833 5.184729 5.808485 3.513380 8.030383 4.454406 5.551571 3.180814 8.702638 2.832724 1.106759 6.418202 8.228771 2.873543 2.169929 8.819405 7.465086 4.837023 8.010191 8.721051 7.348302 8.281105 8.722847 8.095033 9.748931 8.819768 3.817361 3.198850 1.796855 0.000000 7.219752 7.938822 2.182837 5.379112 2.155863 4.563396 5.598838 2.902297 3.243106 3.279881 4.650724 3.312917 5.064517 6.852743 1.087838 4.174159 5.774916 7.721762 5.488634 4.129197 5.503088 6.483197 6.497621 5.398227 7.849987 2.912876 3.911626 4.168410 2.749408 4.010326 5.696294 7.118019 7.315146 0.000000 2.135136 4.310791 5.742938 2.728545 3.857912 5.966968 4.553154 7.122452 3.898021 5.155065 3.505483 7.436500 2.186883 3.385173 5.038178 7.044476 1.107840 4.434184 7.981327 6.006365 5.598641 7.137763 8.022484 6.061002 7.620368 7.775476 7.556819 8.543462 7.219149 2.573520 3.083000 4.141033 2.935898 5.642323 0.000000 2.129818 4.120546 6.309996 3.452344 4.090151 6.964860 5.648213 7.723992 4.570303 5.949864 4.393058 8.137493 2.154384 4.217609 5.297393 8.043788 1.108838 4.752708 9.143290 7.093167 6.718872 8.594447 9.386768 7.404412 9.225635 8.161325 8.305657 9.224405 7.748170 2.359531 2.544042 5.188592 3.959692 5.675054 1.808983 0.000000 4.020639 2.118064 7.952668 3.466020 6.607661 6.798394 4.403156 9.277852 5.774632 6.752577 4.412521 10.250531 4.187543 2.150003 7.815118 9.964331 4.731784 1.112657 10.461701 9.443572 5.660628 9.978302 10.469633 9.451816 10.289642 9.815214 9.196619 11.221795 10.467044 5.177001 3.894887 2.415565 2.510792 8.738831 5.188272 5.648111 0.000000 4.254426 2.074792 6.790573 2.789436 5.473732 5.879795 3.765650 8.107224 4.723992 5.696757 3.559523 9.230325 3.425340 2.189442 6.618426 9.184918 4.484513 1.104939 9.782403 8.824120 4.941721 9.699077 10.024695 9.091341 10.266476 8.499310 8.074086 10.162644 9.422053 4.191934 2.963452 2.551863 3.092398 7.504145 5.083261 5.268407 1.794989 0.000000 10.697395 11.333107 4.412239 8.212186 6.453946 4.443713 6.646966 3.416595 6.047410 4.780651 6.915799 2.760759 8.899587 9.156930 5.562372 2.178897 9.519413 10.423708 1.097592 3.429211 5.537232 3.451411 2.173070 3.907926 4.731411 4.176965 2.979361 2.534844 3.759283 8.303698 9.789195 8.691480 9.561784 5.911073 8.866634 9.963455 11.030710 10.256457 0.000000 7.487024 8.892346 3.236727 5.905049 3.751535 4.551183 5.634898 3.556029 4.043682 3.773906 5.076920 2.765154 5.998205 7.108796 3.223577 2.178303 6.144322 8.446023 3.428040 1.097409 5.370548 3.452635 3.907975 2.174062 4.730212 4.380051 4.196361 3.732520 2.495351 5.297603 7.011281 7.141497 7.215930 3.402212 5.412559 6.311297 9.247634 8.566051 4.340848 0.000000 7.351934 6.934594 4.527883 4.451426 5.202853 2.093024 2.084635 5.118821 3.818705 3.247322 3.344090 6.036641 5.805819 4.665402 5.473403 5.586217 6.773220 5.638646 5.488336 5.753505 1.094444 5.747547 5.571162 5.831579 6.354712 5.893849 4.463713 6.697350 6.788059 5.862480 6.390279 3.799484 5.350995 6.526538 6.462447 7.667080 5.934754 5.392428 5.736736 6.184959 0.000000 10.751043 11.616919 5.941477 8.554748 7.536856 5.295523 6.905180 5.411632 6.902300 5.857848 7.391057 4.728127 9.407947 9.212604 6.985787 3.449403 9.766606 10.620989 2.173975 3.907441 5.920481 2.176605 1.096871 3.426724 2.763507 6.368260 4.948102 4.811706 5.555163 9.042021 10.392566 8.629509 9.400907 7.502444 8.931125 10.354619 11.044141 10.661769 2.493249 5.004819 5.877119 0.000000 7.563894 9.250742 5.129574 6.372254 5.406944 5.384326 5.935429 5.500934 5.236396 5.069058 5.706498 4.731771 6.729758 7.179178 5.316527 3.449894 6.521636 8.687132 3.907620 2.173477 5.762692 2.177961 3.427180 1.097268 2.760149 6.503678 5.762741 5.537918 4.793142 6.393840 7.831875 7.064164 7.000380 5.739552 5.518624 6.913850 9.262100 9.046106 5.005170 2.494727 6.312636 4.337862 0.000000 8.819633 10.089123 6.682655 7.343877 7.319186 5.771262 6.166247 6.889390 6.590614 6.158619 6.589921 6.374016 8.198229 7.671371 7.327644 4.888341 8.127907 9.185568 4.422219 4.283753 5.766038 2.177203 3.184468 2.989416 1.107206 7.990407 6.650705 6.960726 6.884983 8.147771 9.240765 7.162531 7.493724 8.009071 7.135830 8.829074 9.449932 9.559146 5.283979 5.078083 5.782951 3.360483 3.024269 0.000000 9.543948 11.141014 7.208840 8.351823 7.837591 6.858266 7.464290 7.284331 7.399833 6.994709 7.639033 6.414795 8.966471 8.854628 7.697966 4.913825 8.729523 10.395056 4.579207 4.159855 7.087839 2.182933 3.381769 2.788675 1.105227 8.335648 7.240929 6.923818 6.737512 8.783663 10.057133 8.501797 8.602886 8.174378 7.676042 9.256236 10.758484 10.800925 5.508074 4.879202 7.265417 3.673866 2.639201 1.780251 0.000000 10.466024 11.705468 7.317533 8.831757 8.353463 6.582806 7.484387 7.166475 7.715044 7.032492 7.931752 6.406121 9.656770 9.274064 8.097073 4.909409 9.663554 10.776921 4.088510 4.636400 6.838631 2.180903 2.683774 3.461885 1.103872 8.215364 6.870540 6.730727 6.989416 9.472918 10.707801 8.733409 9.179949 8.653486 8.677763 10.290543 11.077815 11.059546 4.770657 5.595582 6.787820 2.441277 3.807703 1.782084 1.786936 0.000000 0.987471 3.557406 8.017502 4.033860 5.969033 8.047286 6.173384 9.448762 5.986548 7.333800 5.268780 9.868773 3.329684 3.934930 7.248684 9.506071 2.056958 4.292513 10.403944 8.462700 7.430421 9.428994 10.370080 8.421102 9.719124 10.026420 9.848398 10.974238 9.628818 4.137758 3.495845 4.909896 3.182463 7.801806 2.469176 2.377089 4.792303 5.193703 11.279310 7.863697 8.167933 11.223284 7.783865 9.103919 9.710701 10.761559 0.000000 1.793167 1.003188 7.668481 3.059743 5.746808 7.306025 5.149491 9.126414 5.450675 6.771801 4.428465 9.921986 2.746897 2.530491 7.086081 9.735962 2.759742 2.031546 10.535523 8.988517 6.497308 9.968027 10.642684 9.113595 10.392794 9.599382 9.356417 10.979684 9.858088 3.806309 2.286094 3.571120 2.377152 7.801964 3.569220 3.407113 2.629470 2.859696 11.239435 8.509394 7.137622 11.415955 8.740925 9.694422 10.648053 11.343849 2.558548 0.000000 0.3688753 0.1134007 0.1059220 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= 278 280 281 281 281 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 98497 LenC2= 16200 LenP2D= 49886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 8.48D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 280 280 280 282 282 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1122.06479671440 -1122.12466396065 -0.059867246246 -1122.37708135481 -0.252417394160 -1122.39901309908 -0.021931744271 -1122.43312340044 -0.034110301367 -1122.43758627504 -0.004462874595 -1122.43801622088 -0.000429945845 -1122.43808756613 -0.000071345246 -1122.43809462760 -0.000007061468 -1122.43803450291 0.000060124693 -1122.43803995948 -0.000005456571 -1122.43803893151 0.000001027962 -1122.43804019901 -0.000001267494 -1122.43804023008 -0.000000031072 -1122.43804023199 -0.000000001907 -1122.43804023212 -0.000000000132 -1122.43804023218 -0.000000000063 -1122.43804023 17 1.117480213839e+03 -6.971061069415e+03 2.553745571221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41112444e+00 3.06673027e-01 -1.40444302e+00 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 8 8 7 7 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 1 1 0.018723583 0.013260797 0.006137967 0.017660457 -0.000919985 -0.023630103 0.004283651 0.002177796 -0.006084097 0.000160292 0.009621056 -0.002715387 0.003758615 -0.002428500 -0.009538884 -0.010678496 -0.009852376 -0.007119092 -0.002280120 -0.001209148 0.001548823 0.001874375 -0.010780649 0.009837179 -0.012441483 -0.004825596 0.003641840 0.013454642 0.009401262 0.006177248 0.000949920 -0.000985021 0.007429743 -0.006951247 -0.006649429 -0.006807795 0.003841021 -0.020966763 -0.003407807 -0.004582526 0.003837100 0.013408339 -0.005144179 0.006174721 0.022650735 -0.000513650 -0.008637932 -0.005223337 -0.002568508 -0.006728992 0.000401493 0.001327714 0.000060155 0.008183544 -0.002034841 -0.003331417 0.002549935 0.005021190 -0.000200560 -0.002496994 0.007071897 0.004614772 -0.002811205 -0.003015119 0.005885358 0.000536097 -0.002776647 0.000793815 0.003178512 0.002498230 0.002268738 -0.001178952 -0.002508005 0.011280942 0.002497838 0.000350564 0.003987671 -0.000171251 0.005785892 -0.000775852 -0.009619149 0.002469804 0.000920452 0.002773173 0.002284070 -0.000662853 0.002124619 -0.002163676 0.011446312 0.004045493 -0.013641824 0.003648811 -0.000222659 -0.000545050 -0.008864311 -0.009951805 0.002021868 -0.005985495 0.003541814 -0.001020791 -0.002787596 -0.004220831 -0.004604317 -0.006547933 0.000587400 -0.002319368 -0.005825005 -0.001300841 -0.004115252 0.001142629 0.006715380 -0.005759914 0.003884604 0.005863223 -0.003078891 -0.005173496 0.001488856 0.003181590 -0.001944833 -0.003883914 0.000213075 -0.002539767 -0.005547435 -0.004347216 0.002443537 0.002841438 0.002499522 0.004912978 -0.002320115 0.002839809 0.003020565 0.002440690 0.001076320 0.002733923 -0.003831056 -0.003767392 -0.000867158 0.002199542 -0.000331415 0.009811262 -0.008905442 -0.002158173 0.002161413 -0.001812770 0.023630103 0.006547582 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1122.45394085882 -1122.45397338390 -0.000032525075 -1122.45397074564 0.000002638258 -1122.45397390191 -0.000003156267 -1122.45397398993 -0.000000088027 -1122.45397400425 -0.000000014317 -1122.45397400548 -0.000000001226 -1122.45397400561 -0.000000000137 -1122.45397400565 -0.000000000039 -1122.45397401 9 1.117093975985e+03 -6.963826831140e+03 2.550357297437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787970 -18.721125 -14.063778 -14.031214 -14.002821 -13.991655 -13.985877 -9.985453 -9.968455 -9.966337 -9.962094 -9.952650 -9.951714 -9.934896 -9.926784 -9.923617 -9.916141 -9.915451 -9.913069 -9.912593 -9.902425 -9.902332 -9.900596 -9.900504 -9.890777 -0.952923 -0.949086 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0.208408 0.213405 0.217443 0.221569 0.232211 0.237567 0.246304 0.247402 0.251361 0.253199 0.255013 0.262289 0.265982 0.270393 0.274873 0.276891 0.287226 0.289817 0.292936 0.302164 0.308490 0.312572 0.318215 0.320507 0.322084 0.330698 0.333398 0.335881 0.344272 0.350284 0.351626 0.359316 0.362660 0.366417 0.372067 0.380649 0.381820 0.388326 0.392500 0.396001 0.404776 0.408871 0.409886 0.417280 0.421105 0.423961 0.428585 0.438864 0.442994 0.447555 0.451347 0.458437 0.469548 0.476664 0.485496 0.501462 0.506825 0.516866 0.531121 0.536098 0.551104 0.554962 0.568668 0.576661 0.589706 0.602029 0.609778 0.620995 0.638567 0.651111 0.657012 0.660067 0.664588 0.682983 0.690637 0.697885 0.704029 0.726896 0.732643 0.743788 0.752688 0.764631 0.773954 0.783499 0.787938 0.790817 0.812862 0.832694 0.839603 0.850418 0.865637 0.876920 0.880996 0.896060 0.907107 0.920042 0.943853 0.949331 0.958847 0.966185 0.973160 0.984638 0.986388 0.992831 1.019406 1.028163 1.039583 1.046531 1.048811 1.073910 1.078801 1.091224 1.093098 1.104075 1.119290 1.127311 1.137945 1.152730 1.157724 1.166518 1.177295 1.178083 1.200811 1.208425 1.209637 1.239760 1.259750 1.279081 1.294236 1.340499 1.351061 1.361203 1.426299 1.435698 1.463609 1.476189 1.509052 1.529368 1.586796 1.615711 1.767753 22.323615 22.367432 22.459429 22.490030 22.505538 22.516700 22.521883 22.566977 22.578460 22.603915 22.621648 22.624287 22.647463 22.652751 22.671030 22.707115 22.730010 22.792265 31.485346 31.507474 31.538289 31.566381 31.593422 41.445281 41.547101 29.119413 29.118450 22.044498 22.046444 22.046737 22.046032 22.045812 15.956608 15.952865 15.954809 15.960260 15.956230 15.958216 15.952002 15.960233 15.956161 15.956669 15.956929 15.956590 15.955682 15.954465 15.954991 15.954843 15.955125 15.956150 1.793080 2.535465 1.937832 2.388934 1.943654 1.973280 2.066325 1.514453 1.549685 1.783316 1.583594 1.569102 1.597598 1.694328 1.530072 1.715843 1.650987 1.572800 1.683690 1.521933 1.402775 1.478763 1.538728 1.391206 1.570222 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1.697602 2.125091 2.083659 1.959176 2.173592 2.055587 1.939742 2.097205 2.139334 1.774536 2.178247 2.233916 2.303143 1.831317 1.933432 1.777388 1.983687 2.093660 2.196739 1.999297 1.876502 1.720041 2.304189 2.667199 2.069467 2.062173 2.165911 2.529952 2.300565 2.245113 2.286775 2.209924 2.427853 2.850992 2.008828 2.498326 2.527748 3.248016 2.361149 2.156254 2.306644 2.342555 2.126409 2.183694 2.320051 2.480362 2.391614 2.280613 2.465465 2.522682 2.324267 2.214306 2.371106 2.516781 2.484486 2.595666 2.573159 3.100803 2.782358 2.816458 2.727630 2.792177 3.033704 2.837049 2.754274 2.939303 2.882516 2.863111 2.699935 2.948237 2.937802 3.030132 2.868227 2.858922 2.804283 2.770915 2.816463 2.936904 2.642622 2.696788 2.659256 2.692913 2.780887 2.700611 2.631240 2.778108 2.809506 2.825496 2.726166 2.805005 2.678974 2.948611 2.722150 2.720047 2.769406 3.082166 2.734495 2.961052 3.355594 2.729435 2.844195 3.315358 3.442397 3.513060 3.558371 3.459015 4.082013 4.373821 4.591036 4.803934 57.409197 57.407021 57.403682 57.401924 57.400127 57.405223 57.412990 57.405571 57.408495 57.403883 57.385261 57.392319 57.390853 57.387860 57.382702 57.396535 57.393002 57.383197 80.072742 80.069999 80.069996 80.070185 80.069849 105.852633 105.848351 1.117093975985D+03 PT23805.500S Thu Mar 8 11:25:52 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N 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 H H -0.482100 -0.447631 -0.171410 -0.114786 -0.086953 -0.028522 -0.110852 -0.393024 -0.111096 0.149838 0.220381 -0.595208 -0.432109 -0.422521 -0.254319 0.525471 -0.314511 -0.313338 -0.419877 -0.379647 -0.389692 0.466444 -0.422354 -0.384010 -0.821773 0.228979 0.268026 0.221247 0.226844 0.267927 0.292137 0.272426 0.245907 0.274742 0.224913 0.207647 0.197504 0.221061 0.233186 0.239079 0.236301 0.235094 0.233752 0.237241 0.225816 0.224952 0.354311 0.364510 0.00000 -13.99166 -13.98588 -9.98545 -9.96846 -9.96634 -9.96209 -9.95265 -9.95171 -9.93490 -9.92678 -9.92362 -9.91614 -9.91545 -9.91307 -9.91259 -9.90243 -9.90233 -9.90060 -9.90050 -9.89078 -0.95292 -0.94909 -0.90015 -0.89062 -0.86465 -0.82829 -0.79137 -0.77799 -0.72582 -0.70458 -0.69511 -0.68414 -0.67074 -0.65793 -0.62949 -0.60506 -0.58942 -0.58661 -0.56492 -0.55531 -0.54684 -0.51976 -0.50766 -0.48904 -0.48464 -0.47640 -0.45873 -0.44749 -0.43920 -0.43112 -0.42418 -0.41698 -0.40849 -0.40488 -0.40390 -0.39070 -0.38752 -0.38418 -0.37883 -0.37036 -0.36908 -0.36771 -0.36181 -0.35177 -0.34635 -0.33933 -0.33751 -0.33522 -0.32568 -0.32454 -0.31258 -0.30476 -0.29780 -0.29468 -0.29189 -0.25373 -0.25216 -0.24399 -0.23654 -0.23331 -0.22388 -0.22219 -0.20887 -0.19446 -0.19258 -0.17401 -0.05517 -0.03648 -0.03343 -0.02918 -0.00727 0.01552 0.07300 0.08363 0.08602 0.09034 0.09165 0.09378 0.10125 0.10308 0.10506 0.10725 0.11191 0.11688 0.12059 0.12308 0.12596 0.13088 0.13405 0.13981 0.14438 0.14696 0.15378 0.15525 0.15948 0.16336 0.16908 0.17178 0.17443 0.17547 0.18397 0.19030 0.19291 0.19679 0.19857 0.20841 0.21340 0.21744 0.22157 0.23221 0.23757 0.24630 0.24740 0.25136 0.25320 0.25501 0.26229 0.26598 0.27039 0.27487 0.27689 0.28723 0.28982 0.29294 0.30216 0.30849 0.31257 0.31821 0.32051 0.32208 0.33070 0.33340 0.33588 0.34427 0.35028 0.35163 0.35932 0.36266 0.36642 0.37207 0.38065 0.38182 0.38833 0.39250 0.39600 0.40478 0.40887 0.40989 0.41728 0.42110 0.42396 0.42859 0.43886 0.44299 0.44756 0.45135 0.45844 0.46955 0.47666 0.48550 0.50146 0.50683 0.51687 0.53112 0.53610 0.55110 0.55496 0.56867 0.57666 0.58971 0.60203 0.60978 0.62099 0.63857 0.65111 0.65701 0.66007 0.66459 0.68298 0.69064 0.69789 0.70403 0.72690 0.73264 0.74379 0.75269 0.76463 0.77395 0.78350 0.78794 0.79082 0.81286 0.83269 0.83960 0.85042 0.86564 0.87692 0.88100 0.89606 0.90711 0.92004 0.94385 0.94933 0.95885 0.96618 0.97316 0.98464 0.98639 0.99283 1.01941 1.02816 1.03958 1.04653 1.04881 1.07391 1.07880 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0.21326 0.50282 0.21767 0.51180 0.25065 0.51377 0.21692 0.51304 0.26940 0.51418 0.27385 0.51447 0.29643 0.51472 0.27367 0.51650 0.25912 0.51642 0.25811 0.51679 0.24349 0.51659 0.25626 0.51642 0.25731 0.50687 0.25625 0.50921 0.26658 0.51097 0.26584 0.48384 0.14836 0.46271 0.15999 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N 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 H H -0.508540 -0.465876 -0.162077 -0.132822 -0.108595 -0.037337 -0.119172 -0.396247 -0.083553 0.155356 0.239619 -0.576648 -0.436910 -0.436103 -0.257240 0.513303 -0.292163 -0.288853 -0.391936 -0.382781 -0.393012 0.441673 -0.402068 -0.373414 -0.807484 0.228181 0.269176 0.220725 0.220071 0.294539 0.281211 0.279505 0.237551 0.269311 0.217559 0.211974 0.189097 0.211603 0.224381 0.225472 0.239723 0.227148 0.226270 0.236877 0.224205 0.223191 0.367803 0.377306 0.00000 -1.45867258e+00 3.29817558e-01 -1.52053710e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7076 0.8383 -3.8648 5.4209 -166.8143 -128.0976 -138.2704 13.8633 -12.8145 -3.9370 -22.4202 16.2965 6.1237 13.8633 -12.8145 -3.9370 -221.3631 8.4620 -36.2587 -22.2417 32.7963 -11.1845 42.2505 32.7029 -26.9783 -38.7260 -11943.4295 -2301.7600 -1442.4948 -173.2820 -207.7159 -185.5778 -37.9577 39.6373 -48.7024 -1817.9067 -1698.6361 -597.4997 -121.4732 -11.9136 9.3307 0 -1122.453974 5.865E-9 9.643E-6 -16.6688726,12.1160476,4.5528251,10.3070586,-9.5272608,-2.9270327 C01 [X(C18H23N5O2)] -1.4586726 0.3298176 -1.5205371 @ 0.000001429 -0.000022242 -0.000007115 0.000013636 0.000001963 -0.000015985 0.000016547 -0.000010922 0.000046356 -0.000011835 -0.000007193 0.000002283 -0.000006740 0.000003412 -0.000002983 0.000010929 0.000002234 0.000006046 0.000008722 0.000013431 -0.000016766 0.000002034 0.000007159 -0.000006600 0.000009085 0.000000985 0.000000540 -0.000014143 0.000005903 -0.000015987 -0.000003030 -0.000008150 0.000021066 0.000002656 0.000006903 -0.000008171 -0.000013729 0.000023498 -0.000011045 -0.000004045 -0.000001243 0.000012698 0.000013576 0.000003416 -0.000001874 -0.000006102 -0.000019283 0.000012843 0.000011842 0.000013052 -0.000009772 -0.000006088 0.000012846 0.000024506 -0.000006117 -0.000002110 -0.000006392 0.000011255 -0.000001102 -0.000001012 -0.000012569 0.000004707 -0.000003485 -0.000001393 0.000002406 -0.000006071 0.000006661 0.000008091 0.000004018 -0.000005423 -0.000001769 -0.000011168 -0.000004994 0.000005161 -0.000010396 0.000001728 0.000001806 0.000010962 -0.000000957 0.000000608 0.000003466 0.000001729 -0.000002972 0.000013092 -0.000005718 -0.000007607 0.000005715 0.000006904 -0.000023715 0.000019163 -0.000004935 -0.000006951 -0.000007693 -0.000000237 0.000009676 -0.000001244 0.000002921 -0.000009413 0.000007634 0.000002439 -0.000008548 0.000006692 -0.000006038 -0.000009325 -0.000002738 0.000000294 -0.000008323 -0.000002578 0.000004821 0.000002352 -0.000003580 -0.000019307 0.000004902 0.000002167 0.000000113 0.000000110 0.000002921 -0.000001489 -0.000001296 -0.000004516 0.000003186 0.000005995 -0.000002101 -0.000002275 0.000003093 -0.000001666 -0.000000020 -0.000002653 -0.000006105 -0.000000745 0.000001336 0.000000977 0.000007126 -0.000001580 -0.000009598 -0.000006238 0.000002903 -0.000011383 -0.000001818 -0.000001853 0.000005596 0.000006351 0.000010299 -0.000020714 318.22489999999976 AuxInfo=1/0/N:25,23,24,19,20,12,8,13,14,17,18,21,15,22,16,9,11,10,7,6,5,4,3,1,2/E:(2,3)(4,5)(8,9)(10,11)(24,25)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:48OONNN2N2N2CC3C3C3CCCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s5;s3s6s9;s4s7s9;s8;s4;s4;s3s5;s12;s1s13;s2s14;s16;s16;s6s7;;s19s22;s20s22;s22;s8;s8;s12;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s19;s20;s21;s23;s24;s25;s25;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000261713 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H23N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.22489999999976 0 1 AuxInfo=1/0/N:25,23,24,19,20,12,8,13,14,17,18,21,15,22,16,9,11,10,7,6,5,4,3,1,2/E:(2,3)(4,5)(8,9)(10,11)(24,25)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:48OONNN2N2N2CC3C3C3CCCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s5;s3s6s9;s4s7s9;s8;s4;s4;s3s5;s12;s1s13;s2s14;s16;s16;s6s7;;s19s22;s20s22;s22;s8;s8;s12;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s19;s20;s21;s23;s24;s25;s25;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17293.inp" -scrdir="/scratch/" chk=000261713-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 000261713 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000057 0.094830 0.025007 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.794916e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2173.9216525524 296 692 296 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.22489999999976 AuxInfo=1/0/N:25,23,24,19,20,12,8,13,14,17,18,21,15,22,16,9,11,10,7,6,5,4,3,1,2/E:(2,3)(4,5)(8,9)(10,11)(24,25)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:48OONNN2N2N2CC3C3C3CCCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s5;s3s6s9;s4s7s9;s8;s4;s4;s3s5;s12;s1s13;s2s14;s16;s16;s6s7;;s19s22;s20s22;s22;s8;s8;s12;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s19;s20;s21;s23;s24;s25;s25;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.752460 0.000000 7.307271 7.687887 0.000000 3.116218 3.148265 4.764091 0.000000 5.277445 5.882095 2.289585 3.224737 0.000000 7.248155 7.198336 2.468459 4.280912 3.648545 0.000000 5.321526 5.026765 4.081498 2.366853 3.791889 2.451201 0.000000 8.758433 9.121650 1.472719 6.184394 3.712697 3.065010 5.194812 0.000000 5.197351 5.489637 2.256501 2.507620 1.415401 2.503274 2.407826 3.688636 0.000000 6.559151 6.744411 1.399556 3.747168 2.325223 1.363578 2.699982 2.551062 1.427435 0.000000 4.406386 4.420936 3.600988 1.380144 2.629947 2.904169 1.383890 4.951689 1.442244 2.437637 0.000000 9.296454 10.052219 2.526176 7.013489 4.435896 4.081609 6.127198 1.556035 4.582335 3.585750 5.845003 0.000000 2.463910 3.041097 5.081110 1.482658 3.023205 5.269527 3.745637 6.553686 2.991215 4.410340 2.498261 7.295570 0.000000 3.047662 2.533027 6.071741 1.486983 4.702690 5.120516 2.766036 7.431991 3.847984 4.905645 2.481196 8.268008 2.554575 0.000000 6.594711 7.188171 1.397854 4.462470 1.344815 3.568167 4.515220 2.583238 2.186346 2.240296 3.616518 3.271314 4.367775 5.908903 0.000000 8.994202 9.948991 3.089998 6.816312 4.741580 3.919546 5.783344 2.570802 4.624114 3.666826 5.660003 1.521172 7.254738 7.927569 3.884379 0.000000 1.487096 3.485153 6.012320 2.536659 3.915424 6.292745 4.739096 7.453825 4.046951 5.427613 3.588343 7.936340 1.533824 3.175485 5.201504 7.718400 0.000000 3.401154 1.466485 7.075841 2.554237 5.602070 6.178667 3.874712 8.444752 4.878299 5.958795 3.604157 9.428632 3.152981 1.542236 6.834730 9.241215 3.879930 0.000000 9.875020 10.707650 4.076402 7.562880 5.878755 4.176921 6.155192 3.377125 5.496309 4.374281 6.334983 2.555221 8.209083 8.509661 5.097605 1.416746 8.700768 9.849263 0.000000 8.050779 9.327232 3.403819 6.241008 4.372451 4.240745 5.560207 3.457727 4.345681 3.782956 5.270301 2.559499 6.571107 7.331139 3.805863 1.417755 6.789213 8.723296 2.430623 0.000000 6.604445 6.348076 3.601073 3.621445 4.109417 1.364716 1.361863 4.402969 2.724875 2.248249 2.381720 5.363111 4.878522 4.125790 4.434027 5.017009 5.886393 5.178303 5.186213 5.086273 0.000000 9.066807 10.317056 5.271191 7.283636 6.319520 4.989140 6.118739 5.186505 5.841353 5.160544 6.312026 4.393608 7.958485 7.998971 5.972533 2.872848 8.066070 9.493701 2.464123 2.464396 5.494504 0.000000 9.908375 10.878647 5.058095 7.775075 6.568414 4.705394 6.313883 4.623700 6.039874 5.061936 6.631949 3.856762 8.524363 8.543650 6.008692 2.461435 8.855034 9.967881 1.411927 2.810610 5.420214 1.418063 0.000000 8.091590 9.522637 4.532868 6.496047 5.262909 4.761157 5.734599 4.682154 5.014913 4.559839 5.623140 3.859125 6.960666 7.370082 4.959723 2.461601 6.985766 8.856474 2.810395 1.411426 5.323728 1.418830 2.429869 0.000000 9.445421 10.797323 6.630880 7.929547 7.459832 6.032500 6.775888 6.649936 6.877769 6.331221 7.095953 5.912501 8.680814 8.418111 7.286521 4.392017 8.622294 9.941649 3.860184 3.858388 6.264563 1.519329 2.559388 2.557127 0.000000 9.315494 9.535026 2.110097 6.763864 4.100297 3.865493 5.921459 1.106277 4.284345 3.287747 5.593774 2.194208 7.004152 8.058300 2.878022 3.514356 7.988866 8.934559 4.305533 4.418172 5.177522 6.242848 5.623429 5.709421 7.723062 0.000000 9.113917 9.285671 2.070937 6.340009 4.337223 2.577874 4.955283 1.103733 3.957743 2.595848 5.010768 2.197882 6.935481 7.444117 3.410141 2.800126 7.906322 8.454266 3.143146 3.843636 3.936310 5.080366 4.326034 4.857979 6.471651 1.792989 0.000000 10.393764 11.074090 3.439343 8.046512 5.462012 4.809758 7.022476 2.153437 5.589183 4.491150 6.837520 1.107210 8.357190 9.280211 4.239621 2.171065 9.034909 10.414873 2.722903 3.409973 6.134646 4.899203 4.109454 4.593147 6.395899 2.439294 2.530706 0.000000 9.117105 10.049923 2.781164 7.100689 4.242212 4.778636 6.576377 2.183546 4.719559 4.004994 6.069328 1.106940 7.157728 8.443387 3.029101 2.170767 7.692483 9.579326 3.424741 2.704203 6.000705 4.900026 4.605035 4.097364 6.395722 2.529645 3.101574 1.777405 0.000000 3.387830 4.039381 4.284263 2.107903 2.076274 4.935220 3.930785 5.744246 2.464931 3.867057 2.554724 6.466471 1.102624 3.462754 3.399406 6.579614 2.138308 4.113526 7.642934 5.959645 4.836086 7.618260 8.103874 6.540009 8.499330 6.118923 6.248860 7.515980 6.243221 0.000000 2.602820 2.362501 5.802930 2.118909 3.752806 5.964419 4.347789 7.263983 3.763640 5.146517 3.213127 8.129254 1.105339 2.807506 5.062021 8.204209 2.159736 2.815993 9.158240 7.598271 5.515454 9.017494 9.527547 8.039199 9.748351 7.599105 7.630269 9.159709 7.983019 1.795612 0.000000 4.075587 3.457471 6.005492 2.083694 5.032283 4.628719 2.178508 7.254808 3.925904 4.707456 2.485230 8.115458 3.442018 1.102148 6.097603 7.686594 4.125808 2.171076 8.098335 7.198997 3.455884 7.602548 8.060597 7.155928 7.962292 7.943179 7.108966 9.075392 8.431926 4.191064 3.777818 0.000000 2.451200 2.755239 6.663400 2.116833 5.184729 5.808484 3.513380 8.030383 4.454406 5.551571 3.180814 8.702638 2.832723 1.106759 6.418202 8.228770 2.873543 2.169929 8.819405 7.465086 4.837023 8.010191 8.721050 7.348302 8.281104 8.722846 8.095032 9.748931 8.819768 3.817361 3.198850 1.796855 0.000000 7.219752 7.938823 2.182837 5.379111 2.155863 4.563396 5.598838 2.902297 3.243106 3.279881 4.650724 3.312917 5.064518 6.852744 1.087838 4.174159 5.774915 7.721763 5.488633 4.129196 5.503088 6.483197 6.497621 5.398227 7.849986 2.912876 3.911627 4.168411 2.749407 4.010326 5.696295 7.118018 7.315146 0.000000 2.135136 4.310791 5.742938 2.728544 3.857912 5.966968 4.553153 7.122452 3.898021 5.155064 3.505483 7.436501 2.186883 3.385173 5.038178 7.044476 1.107840 4.434184 7.981326 6.006365 5.598641 7.137763 8.022484 6.061002 7.620368 7.775476 7.556819 8.543462 7.219149 2.573520 3.083000 4.141032 2.935898 5.642323 0.000000 2.129818 4.120547 6.309996 3.452343 4.090151 6.964859 5.648213 7.723992 4.570303 5.949864 4.393057 8.137493 2.154384 4.217609 5.297393 8.043787 1.108837 4.752707 9.143289 7.093167 6.718872 8.594446 9.386767 7.404412 9.225634 8.161325 8.305656 9.224405 7.748169 2.359531 2.544043 5.188592 3.959692 5.675054 1.808982 0.000000 4.020639 2.118064 7.952668 3.466020 6.607662 6.798394 4.403157 9.277852 5.774632 6.752577 4.412522 10.250532 4.187543 2.150003 7.815118 9.964331 4.731784 1.112657 10.461701 9.443573 5.660628 9.978303 10.469633 9.451817 10.289642 9.815214 9.196619 11.221796 10.467044 5.177001 3.894887 2.415566 2.510792 8.738832 5.188272 5.648111 0.000000 4.254425 2.074791 6.790573 2.789437 5.473732 5.879795 3.765651 8.107224 4.723992 5.696757 3.559523 9.230325 3.425339 2.189442 6.618426 9.184918 4.484513 1.104939 9.782403 8.824120 4.941721 9.699077 10.024695 9.091342 10.266476 8.499310 8.074086 10.162644 9.422053 4.191934 2.963451 2.551863 3.092397 7.504145 5.083261 5.268406 1.794989 0.000000 10.697395 11.333107 4.412239 8.212185 6.453946 4.443713 6.646965 3.416596 6.047410 4.780651 6.915799 2.760759 8.899587 9.156930 5.562372 2.178896 9.519412 10.423708 1.097592 3.429210 5.537232 3.451411 2.173070 3.907926 4.731410 4.176966 2.979361 2.534844 3.759283 8.303698 9.789196 8.691480 9.561784 5.911073 8.866634 9.963455 11.030710 10.256457 0.000000 7.487024 8.892347 3.236727 5.905049 3.751535 4.551183 5.634897 3.556028 4.043682 3.773906 5.076921 2.765154 5.998206 7.108797 3.223577 2.178303 6.144322 8.446023 3.428039 1.097409 5.370548 3.452635 3.907974 2.174061 4.730211 4.380051 4.196361 3.732519 2.495350 5.297604 7.011281 7.141497 7.215930 3.402211 5.412559 6.311297 9.247634 8.566051 4.340848 0.000000 7.351934 6.934595 4.527884 4.451426 5.202853 2.093024 2.084635 5.118822 3.818705 3.247322 3.344090 6.036641 5.805819 4.665402 5.473403 5.586217 6.773220 5.638647 5.488336 5.753505 1.094444 5.747547 5.571162 5.831579 6.354712 5.893849 4.463713 6.697351 6.788059 5.862481 6.390280 3.799484 5.350995 6.526538 6.462447 7.667079 5.934755 5.392428 5.736736 6.184959 0.000000 10.751043 11.616919 5.941477 8.554748 7.536855 5.295524 6.905179 5.411632 6.902299 5.857848 7.391057 4.728126 9.407946 9.212603 6.985787 3.449402 9.766605 10.620988 2.173975 3.907441 5.920481 2.176605 1.096870 3.426724 2.763507 6.368259 4.948101 4.811706 5.555162 9.042021 10.392566 8.629508 9.400906 7.502443 8.931125 10.354618 11.044141 10.661769 2.493249 5.004818 5.877119 0.000000 7.563894 9.250743 5.129573 6.372254 5.406944 5.384326 5.935428 5.500934 5.236396 5.069057 5.706499 4.731771 6.729758 7.179178 5.316526 3.449894 6.521636 8.687132 3.907619 2.173478 5.762693 2.177962 3.427180 1.097268 2.760149 6.503678 5.762741 5.537918 4.793142 6.393840 7.831875 7.064163 7.000380 5.739551 5.518625 6.913850 9.262101 9.046107 5.005170 2.494727 6.312636 4.337862 0.000000 8.819633 10.089123 6.682655 7.343878 7.319186 5.771263 6.166247 6.889391 6.590614 6.158619 6.589921 6.374016 8.198229 7.671371 7.327644 4.888341 8.127908 9.185568 4.422219 4.283753 5.766039 2.177203 3.184467 2.989416 1.107206 7.990406 6.650704 6.960725 6.884983 8.147772 9.240765 7.162531 7.493725 8.009071 7.135831 8.829074 9.449932 9.559147 5.283979 5.078083 5.782951 3.360482 3.024269 0.000000 9.543948 11.141015 7.208841 8.351822 7.837591 6.858267 7.464290 7.284332 7.399833 6.994708 7.639033 6.414795 8.966471 8.854627 7.697966 4.913825 8.729523 10.395056 4.579207 4.159856 7.087839 2.182933 3.381769 2.788676 1.105227 8.335648 7.240929 6.923818 6.737512 8.783663 10.057134 8.501796 8.602885 8.174378 7.676042 9.256235 10.758485 10.800925 5.508074 4.879202 7.265417 3.673866 2.639201 1.780251 0.000000 10.466024 11.705468 7.317532 8.831757 8.353463 6.582807 7.484387 7.166475 7.715043 7.032492 7.931751 6.406121 9.656770 9.274063 8.097073 4.909409 9.663554 10.776921 4.088510 4.636400 6.838631 2.180902 2.683774 3.461885 1.103871 8.215363 6.870540 6.730727 6.989416 9.472918 10.707801 8.733408 9.179949 8.653486 8.677763 10.290542 11.077815 11.059546 4.770657 5.595582 6.787820 2.441277 3.807703 1.782083 1.786935 0.000000 0.987471 3.557406 8.017502 4.033860 5.969033 8.047285 6.173384 9.448761 5.986548 7.333799 5.268780 9.868773 3.329684 3.934930 7.248684 9.506070 2.056958 4.292512 10.403943 8.462699 7.430421 9.428993 10.370079 8.421101 9.719124 10.026419 9.848397 10.974237 9.628817 4.137758 3.495845 4.909896 3.182462 7.801805 2.469175 2.377088 4.792302 5.193702 11.279310 7.863697 8.167933 11.223283 7.783864 9.103919 9.710700 10.761558 0.000000 1.793167 1.003188 7.668481 3.059744 5.746808 7.306025 5.149491 9.126414 5.450676 6.771801 4.428465 9.921987 2.746896 2.530492 7.086081 9.735962 2.759742 2.031546 10.535523 8.988518 6.497308 9.968027 10.642684 9.113596 10.392794 9.599382 9.356417 10.979684 9.858087 3.806309 2.286094 3.571121 2.377153 7.801964 3.569220 3.407113 2.629470 2.859696 11.239435 8.509395 7.137623 11.415955 8.740926 9.694423 10.648053 11.343849 2.558548 0.000000 C18H23N5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.22489999999976 AuxInfo=1/0/N:25,23,24,19,20,12,8,13,14,17,18,21,15,22,16,9,11,10,7,6,5,4,3,1,2/E:(2,3)(4,5)(8,9)(10,11)(24,25)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:48OONNN2N2N2CC3C3C3CCCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s5;s3s6s9;s4s7s9;s8;s4;s4;s3s5;s12;s1s13;s2s14;s16;s16;s6s7;;s19s22;s20s22;s22;s8;s8;s12;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s19;s20;s21;s23;s24;s25;s25;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3688753 0.1134007 0.1059220 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= 19306 NPrTT= 98497 LenC2= 16200 LenP2D= 49886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 8.48D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 280 280 280 280 280 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1122.10065018477 -1122.14961720194 -0.048967017170 -1122.39903363348 -0.249416431547 -1122.42071206941 -0.021678435930 -1122.44860712538 -0.027895055972 -1122.45343073029 -0.004823604903 -1122.45373494525 -0.000304214963 -1122.45381263142 -0.000077686172 -1122.45381963815 -0.000007006729 -1122.45388719441 -0.000067556260 -1122.45389128482 -0.000004090405 -1122.45389006295 0.000001221870 -1122.45389167401 -0.000001611068 -1122.45389170325 -0.000000029238 -1122.45389170453 -0.000000001283 -1122.45389170482 -0.000000000285 -1122.45389170481 0.000000000014 -1122.45389170482 -0.000000000011 -1122.45389170 18 1.117094463553e+03 -6.963827758367e+03 2.550357750556e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 939524096 MDV= 939343111 LenX= 939343111 LenY= 939255054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523316 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= 720000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 5.21D+02 1.48D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 2.46D+02 2.14D+00. 144 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 6.18D-01 5.31D-02. 144 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 3.49D-04 1.03D-03. 94 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 4.07D-08 1.73D-05. 11 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 4.86D-12 1.74D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 1.55D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 684 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.853 34.188 222.861 -24.847 17.495 208.475 480.242 94.548 414.417 -86.108 54.629 418.220 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7727.800S Thu Mar 8 11:58:20 2018 -18.78797 -18.72113 -14.06378 -14.03121 -14.00282 -13.99165 -13.98587 -9.98544 -9.96846 -9.96634 -9.96208 -9.95264 -9.95171 -9.93490 -9.92679 -9.92360 -9.91613 -9.91545 -9.91306 -9.91258 -9.90241 -9.90232 -9.90059 -9.90049 -9.89077 -0.95292 -0.94909 -0.90015 -0.89063 -0.86465 -0.82829 -0.79137 -0.77799 -0.72582 -0.70458 -0.69510 -0.68413 -0.67073 -0.65793 -0.62949 -0.60506 -0.58942 -0.58661 -0.56492 -0.55531 -0.54684 -0.51976 -0.50766 -0.48904 -0.48463 -0.47641 -0.45873 -0.44749 -0.43920 -0.43112 -0.42418 -0.41698 -0.40849 -0.40488 -0.40390 -0.39070 -0.38752 -0.38418 -0.37883 -0.37036 -0.36908 -0.36771 -0.36181 -0.35177 -0.34635 -0.33933 -0.33751 -0.33522 -0.32567 -0.32455 -0.31258 -0.30475 -0.29780 -0.29468 -0.29188 -0.25374 -0.25216 -0.24399 -0.23654 -0.23331 -0.22387 -0.22218 -0.20887 -0.19445 -0.19258 -0.17401 -0.05517 -0.03648 -0.03342 -0.02917 -0.00729 0.01553 0.07300 0.08363 0.08603 0.09035 0.09166 0.09378 0.10125 0.10309 0.10506 0.10725 0.11191 0.11689 0.12061 0.12307 0.12596 0.13087 0.13405 0.13980 0.14438 0.14697 0.15378 0.15525 0.15948 0.16336 0.16908 0.17178 0.17443 0.17546 0.18398 0.19029 0.19292 0.19680 0.19857 0.20841 0.21342 0.21745 0.22157 0.23218 0.23754 0.24631 0.24741 0.25136 0.25320 0.25504 0.26228 0.26598 0.27040 0.27487 0.27689 0.28724 0.28979 0.29299 0.30215 0.30850 0.31257 0.31825 0.32052 0.32208 0.33070 0.33342 0.33589 0.34429 0.35030 0.35164 0.35931 0.36267 0.36643 0.37207 0.38065 0.38184 0.38835 0.39250 0.39601 0.40479 0.40886 0.40992 0.41731 0.42114 0.42398 0.42860 0.43888 0.44300 0.44756 0.45136 0.45844 0.46960 0.47669 0.48550 0.50148 0.50686 0.51688 0.53113 0.53609 0.55114 0.55499 0.56868 0.57670 0.58971 0.60205 0.60981 0.62099 0.63858 0.65112 0.65706 0.66008 0.66459 0.68300 0.69064 0.69788 0.70404 0.72690 0.73265 0.74377 0.75269 0.76463 0.77394 0.78349 0.78795 0.79082 0.81286 0.83268 0.83959 0.85041 0.86563 0.87694 0.88104 0.89607 0.90712 0.92007 0.94386 0.94934 0.95885 0.96618 0.97316 0.98464 0.98640 0.99284 1.01944 1.02817 1.03958 1.04654 1.04884 1.07392 1.07881 1.09122 1.09309 1.10411 1.11930 1.12732 1.13794 1.15273 1.15772 1.16649 1.17731 1.17813 1.20083 1.20844 1.20962 1.23976 1.25974 1.27909 1.29425 1.34054 1.35106 1.36122 1.42631 1.43570 1.46362 1.47620 1.50906 1.52937 1.58681 1.61571 1.76775 22.32363 22.36743 22.45943 22.49004 22.50554 22.51670 22.52189 22.56698 22.57847 22.60392 22.62165 22.62429 22.64747 22.65276 22.67104 22.70713 22.73001 22.79228 31.48534 31.50748 31.53829 31.56638 31.59343 41.44528 41.54710 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N 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 H H -0.508561 -0.465899 -0.162025 -0.132980 -0.108520 -0.037331 -0.119324 -0.396198 -0.083575 0.155257 0.239964 -0.576543 -0.436445 -0.436279 -0.257335 0.513478 -0.292252 -0.288822 -0.391925 -0.382948 -0.393030 0.441640 -0.402059 -0.373463 -0.807526 0.228155 0.269154 0.220683 0.220029 0.294495 0.281053 0.279506 0.237607 0.269344 0.217546 0.211970 0.189094 0.211583 0.224384 0.225530 0.239738 0.227140 0.226285 0.236888 0.224216 0.223198 0.367807 0.377295 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 O O N N N N N C C C C C C C C C C C C C C C C C C -0.140755 -0.088604 -0.162025 -0.132980 -0.108520 -0.037331 -0.119324 0.101111 -0.083575 0.155257 0.239964 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.0317 9.5809 11.2503 20.7723 26.1563 43.1378 62.9709 76.0185 99.6319 118.8949 130.7927 152.5925 156.6884 170.3347 226.0874 228.6275 239.0058 246.5949 257.3606 274.9384 294.7123 306.0817 326.5801 334.2019 375.0952 404.8041 407.4677 419.7629 450.9654 457.7305 512.7461 524.8319 542.1056 550.2715 579.1445 593.3860 638.9212 645.0479 656.5800 667.5988 674.3895 694.6969 709.9821 724.7705 782.1746 785.2364 806.2624 810.0394 816.1817 844.4900 847.2718 851.6599 887.3665 903.4410 914.4761 928.3850 946.4873 954.4543 970.4395 980.5690 984.6209 1001.2588 1014.1449 1017.4848 1034.4256 1047.7043 1059.4572 1075.3821 1091.8687 1099.2787 1116.6004 1137.5332 1165.2119 1182.7256 1192.3432 1208.0904 1211.1330 1214.5198 1219.7085 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