Gaussian 09 GINC-KIMIK2034 CBGUSER 000068753 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 338.2542999999998 0 1 AuxInfo=1/0/N:8,11,19,27,15,16,25,26,13,14,23,24,21,20,7,12,6,9,22,18,17,10,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1,27.1/rA:50O1O1NNN2CCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s7;s1s3;s3;s4s10;s9;s9;s13;s14;s2s4;s5;s15s16;s17;s18s20;s18;s22;s22;s23;s24;s25s26;s6;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;s13;s14;s15;s16;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11006.inp" -scrdir="/scratch/" chk=000068753.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000068753 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 16 16 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 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 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 R51 R52 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 10 17 6 10 11 5 12 17 18 7 8 28 9 29 30 31 32 33 13 14 12 34 35 36 37 38 15 39 16 40 19 41 19 42 20 21 22 43 21 44 45 23 24 25 46 26 47 27 48 27 49 50 1.2339 1.2307 1.4577 1.3994 1.4608 1.3657 1.4531 1.3867 1.295 1.5367 1.5255 1.0981 1.5102 1.0989 1.0966 1.0956 1.0957 1.0939 1.3856 1.3856 1.5185 1.0948 1.0943 1.0885 1.0952 1.0948 1.3949 1.0862 1.395 1.0849 1.3948 1.0861 1.3949 1.086 1.478 1.4757 1.487 1.086 1.331 1.084 1.0812 1.3933 1.3933 1.395 1.0857 1.3949 1.0867 1.3947 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 A88 6 6 10 5 5 12 4 3 3 3 7 7 8 6 6 6 9 9 29 6 6 6 31 31 32 7 7 13 1 1 3 3 3 3 34 34 35 4 4 4 10 10 37 9 9 15 9 9 16 13 13 19 14 14 19 2 2 4 5 5 21 15 15 16 17 17 21 18 18 20 18 18 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 10 11 11 12 17 17 18 7 8 28 8 28 28 9 29 30 29 30 30 31 32 33 32 33 33 13 14 14 3 12 12 34 35 36 35 36 36 10 37 38 37 38 38 15 39 39 16 40 40 19 41 41 19 42 42 4 20 20 21 22 22 16 43 43 21 44 44 20 45 45 23 24 24 25 46 46 26 47 47 27 48 48 27 49 49 26 50 50 122.3789 115.2365 122.3847 114.7126 123.6283 121.6576 118.2354 111.2349 109.6978 108.3964 110.7099 108.745 107.9636 112.9862 109.0118 112.1511 108.7689 109.1027 104.4235 110.2348 110.8499 113.0147 107.6711 107.1666 107.6835 119.3357 119.3298 121.3345 123.4042 120.7796 115.8161 108.237 108.5878 114.8496 109.0187 107.9022 108.1306 109.9975 108.4153 108.6292 110.4174 109.1287 110.2272 119.3393 121.2067 119.4537 119.3349 121.8112 118.8368 119.9943 120.0069 119.9988 119.9919 119.9911 120.0161 125.0771 118.5269 116.3952 124.4403 118.7877 116.7666 120.005 120.0011 119.9939 120.7054 118.0743 121.2127 116.5782 122.84 120.5368 119.8981 119.8819 120.22 119.8935 122.5254 117.5439 119.8853 121.4201 118.6931 119.996 120.0334 119.9686 120.0034 120.0042 119.9924 120.0019 119.9994 119.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 D122 D123 D124 10 10 10 11 11 11 6 6 11 11 6 6 6 10 10 10 12 17 5 5 5 17 17 17 5 5 12 12 4 4 3 3 3 8 8 8 28 28 28 3 3 3 7 7 7 28 28 28 6 6 29 29 30 30 7 7 14 14 7 7 13 13 1 1 1 3 3 3 9 9 39 39 9 9 40 40 13 13 41 41 14 14 42 42 2 2 4 4 5 5 22 22 5 5 21 21 17 17 44 44 18 18 24 24 18 18 23 23 22 22 46 46 22 22 47 47 23 23 48 48 24 24 49 49 3 3 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 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 5 5 12 12 12 12 12 12 17 17 17 17 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 7 8 28 7 8 28 1 12 1 12 34 35 36 34 35 36 18 18 10 37 38 10 37 38 2 20 2 20 21 22 9 29 30 9 29 30 9 29 30 31 32 33 31 32 33 31 32 33 13 14 13 14 13 14 15 39 15 39 16 40 16 40 4 37 38 4 37 38 19 41 19 41 19 42 19 42 16 43 16 43 15 43 15 43 21 44 21 44 20 45 20 45 23 24 23 24 18 45 18 45 25 46 25 46 26 47 26 47 27 48 27 48 27 49 27 49 26 50 26 50 25 50 25 50 -60.1062 62.7198 -179.6157 119.8842 -117.2898 0.3747 0.0012 179.8963 -179.9885 -0.0934 58.1817 -60.0348 178.7969 -121.8279 119.9556 -1.2127 179.668 0.1035 90.424 -30.4028 -150.1909 -90.002 149.1711 29.383 179.2863 -1.0566 -0.2489 179.4082 1.1029 -179.7716 -57.624 -178.6767 66.1903 -179.8661 59.0812 -56.0518 61.6776 -59.3751 -174.5081 172.6534 53.5372 -67.4558 -64.2105 176.6734 55.6803 54.7194 -64.3968 174.6102 -90.0223 90.0037 31.1681 -148.8059 144.5026 -35.4714 -179.9775 0.1826 -0.004 -179.8439 179.9843 1.5112 0.0108 -178.4622 1.3429 120.9582 -117.7369 -178.5551 -58.9398 62.3651 -0.0027 -179.9751 179.84 -0.1323 -0.0108 -179.6642 178.5079 -1.1455 0.0026 179.9305 179.975 -0.0972 0.0043 -179.9236 179.6575 -0.2704 -179.4599 1.532 0.8595 -178.1486 -1.2431 176.3257 179.6153 -2.8159 150.8141 -29.177 -29.9936 150.0153 0.1813 -177.4472 179.158 1.5296 -179.9883 -2.2631 0.0028 177.728 179.9937 -0.4514 0.0026 179.5576 -0.0048 179.4898 -177.8416 1.6529 -0.006 179.9221 -179.573 0.355 0.0014 179.9038 -179.4935 0.4089 0.004 -179.8984 -179.9241 0.1735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 300 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 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 111321 LenC2= 18186 LenP2D= 55598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 8.84D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00259 0.00373 0.00486 0.00521 0.00693 0.00820 0.01014 0.01338 0.01444 0.01568 0.01661 0.01726 0.01797 0.01857 0.01971 0.01983 0.02141 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02161 0.02165 0.02170 0.02175 0.02181 0.02184 0.02217 0.02239 0.02252 0.02392 0.02600 0.04155 0.04247 0.04502 0.04878 0.05393 0.05565 0.05650 0.05712 0.06066 0.06218 0.06676 0.07142 0.07488 0.09059 0.09698 0.12937 0.13081 0.15163 0.15536 0.15815 0.15971 0.15982 0.15995 0.15999 0.15999 0.16000 0.16000 0.16001 0.16003 0.16016 0.16021 0.16047 0.16070 0.16185 0.16226 0.18663 0.20487 0.21237 0.21903 0.22001 0.22006 0.22071 0.22536 0.22907 0.23150 0.23535 0.23924 0.24616 0.24828 0.24957 0.25029 0.25120 0.25780 0.26939 0.27352 0.29289 0.29779 0.30395 0.31037 0.32404 0.32944 0.33814 0.33893 0.34048 0.34054 0.34159 0.34191 0.34232 0.34254 0.34282 0.34357 0.34440 0.34577 0.34944 0.35140 0.35253 0.35260 0.35267 0.35270 0.35276 0.35281 0.35339 0.35422 0.35465 0.35592 0.35774 0.35949 0.37369 0.38386 0.41517 0.42218 0.42349 0.42367 0.43323 0.43401 0.46271 0.46453 0.46478 0.46510 0.46754 0.46913 0.47173 0.47946 0.49133 0.50893 0.60289 0.61879 0.85845 0.89754 RFO step: Lambda=-2.46172929D-08. 1 2 3 0.00142290 0.00000128 0.00000000 0.00000077 0.00000011 0.00000011 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 R51 R52 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 A87 A88 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 D120 D121 D122 D123 D124 2.40068 2.40009 2.83591 2.61162 2.78924 2.58901 2.76987 2.71705 2.55013 2.95496 2.91909 2.09333 2.87344 2.09205 2.08404 2.08944 2.08781 2.08177 2.68283 2.68395 2.93579 2.08836 2.09296 2.07831 2.08384 2.08682 2.67172 2.07473 2.67111 2.07242 2.67333 2.07161 2.67348 2.07202 2.75630 2.73429 2.81059 2.07100 2.60630 2.06588 2.06731 2.68648 2.68702 2.66774 2.07070 2.66248 2.06640 2.67118 2.07041 2.67517 2.07049 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0.00010 0.00012 0.00004 0.00003 -0.00005 -0.00005 -0.00033 -0.00033 -0.00027 -0.00013 -0.00013 -0.00008 -0.00008 -0.00004 -0.00009 -0.00005 -0.00004 -0.00018 -0.00003 -0.00017 -0.00001 0.00002 -0.00005 -0.00002 0.00007 0.00004 0.00021 0.00018 0.00009 0.00005 0.00006 0.00001 -0.00005 0.00002 -0.00026 -0.00020 0.00155 0.00154 0.00175 0.00174 0.00000 -0.00006 0.00005 -0.00002 -0.00007 0.00002 -0.00006 0.00003 0.00010 0.00009 0.00009 0.00008 0.00000 0.00002 -0.00009 -0.00007 -0.00006 -0.00009 -0.00005 -0.00008 0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00003 0.00004 2.40065 2.40001 2.83597 2.61167 2.78927 2.58890 2.76990 2.71723 2.55002 2.95484 2.91914 2.09334 2.87351 2.09207 2.08405 2.08945 2.08781 2.08179 2.68286 2.68395 2.93585 2.08836 2.09297 2.07832 2.08382 2.08684 2.67172 2.07474 2.67114 2.07244 2.67336 2.07161 2.67348 2.07203 2.75630 2.73433 2.81065 2.07101 2.60631 2.06590 2.06730 2.68650 2.68704 2.66776 2.07070 2.66248 2.06639 2.67118 2.07042 2.67519 2.07050 2.07025 2.09432 2.02543 2.15946 2.00257 2.21189 2.06660 2.06000 1.96221 1.94768 1.82724 1.95237 1.87087 1.89632 1.97469 1.85697 1.88445 1.92584 1.93517 1.88278 1.92048 1.93368 1.92522 1.88892 1.89960 1.89511 2.11285 2.10446 2.06548 2.14846 2.10638 2.02805 1.91087 1.94066 1.94591 1.89322 1.87167 1.89950 1.92923 1.88977 1.86196 1.92689 1.92905 1.92557 2.11140 2.08378 2.08795 2.11005 2.08045 2.09268 2.09630 2.09306 2.09380 2.09763 2.08944 2.09612 2.10727 2.20585 1.97002 2.10962 2.03646 2.13707 2.08550 2.09801 2.09966 2.11545 2.03136 2.13613 2.09922 2.08512 2.09839 2.11265 2.10074 2.06978 2.10579 2.10056 2.07650 2.10655 2.07253 2.10399 2.09938 2.08837 2.09541 2.09992 2.08793 2.09528 2.08494 2.09859 2.09966 -1.01166 1.19840 -3.03672 2.03788 -2.03524 0.01283 -0.09492 3.02105 -3.13705 -0.02108 0.81484 -1.27687 2.88307 -2.42262 1.76885 -0.35439 -3.09015 -0.02012 1.32828 -0.78442 -2.85687 -1.74811 2.42237 0.34993 -3.13656 0.01451 -0.06888 3.08220 0.01682 -3.13312 -0.94190 -3.05936 1.20654 3.13374 1.01628 -1.00101 1.05675 -1.06070 -3.07800 3.05728 0.96913 -1.12984 -1.01048 -3.09864 1.08558 1.05139 -1.03677 -3.13574 -1.51680 1.59423 0.56134 -2.61082 2.64626 -0.52590 3.10730 -0.04643 -0.00439 3.12506 -3.10520 0.03933 0.00664 -3.13202 0.11754 2.20804 -1.93982 -2.99909 -0.90859 1.22673 -0.00117 3.13326 -3.13059 0.00383 -0.00334 3.14066 3.13529 -0.00389 0.00456 3.13838 -3.12986 0.00396 -0.00233 -3.13614 3.13684 0.00303 -3.13799 0.02668 -0.00652 -3.12504 -0.01024 3.09891 3.14019 -0.03384 2.73715 -0.39963 -0.41293 2.73347 0.00505 -3.10385 3.12216 0.01326 -3.13853 -0.02481 -0.00166 3.11205 3.13813 -0.01962 0.00124 3.12666 0.00027 3.13549 -3.11382 0.02140 0.00058 3.13095 -3.12455 0.00582 0.00156 -3.13803 -3.13363 0.00996 -0.00199 3.13761 -3.13231 0.00728 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.009966 0.001423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.265679e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 10 17 6 10 11 5 12 17 18 7 8 28 9 29 30 31 32 33 13 14 12 34 35 36 37 38 15 39 16 40 19 41 19 42 20 21 22 43 21 44 45 23 24 25 46 26 47 27 48 27 49 50 1.2704 1.2701 1.5007 1.382 1.476 1.37 1.4658 1.4378 1.3495 1.5637 1.5447 1.1077 1.5206 1.1071 1.1028 1.1057 1.1048 1.1016 1.4197 1.4203 1.5536 1.1051 1.1075 1.0998 1.1027 1.1043 1.4138 1.0979 1.4135 1.0967 1.4147 1.0962 1.4147 1.0965 1.4586 1.4469 1.4873 1.0959 1.3792 1.0932 1.094 1.4216 1.4219 1.4117 1.0958 1.4089 1.0935 1.4135 1.0956 1.4156 1.0957 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A87 A88 6 6 10 5 5 12 4 3 3 3 7 7 8 6 6 6 9 9 29 6 6 6 31 31 32 7 7 13 1 1 3 3 3 3 34 34 35 4 4 4 10 10 37 9 9 15 9 9 16 13 13 19 14 14 19 2 2 4 5 5 21 15 15 16 17 17 21 18 18 20 18 18 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 10 11 11 12 17 17 18 7 8 28 8 28 28 9 29 30 29 30 30 31 32 33 32 33 33 13 14 14 3 12 12 34 35 36 35 36 36 10 37 38 37 38 38 15 39 39 16 40 40 19 41 41 19 42 42 4 20 20 21 22 22 16 43 43 21 44 44 20 45 45 23 24 24 25 46 46 26 47 47 27 48 48 27 49 49 26 50 50 119.9988 116.0486 123.7273 114.7354 126.7327 118.411 118.0223 112.4238 111.5948 104.6964 111.8602 107.1912 108.6535 113.1384 106.3926 107.9683 110.3469 110.8818 107.8751 110.0357 110.7921 110.3078 108.2261 108.8396 108.581 121.0568 120.5779 118.3429 123.0977 120.6878 116.1984 109.4878 111.1897 111.4942 108.4734 107.2404 108.8296 110.5402 108.2759 106.6809 110.3988 110.5312 110.3239 120.9749 119.3916 119.6299 120.8965 119.207 119.8962 120.1091 119.922 119.9676 120.1861 119.7136 120.1001 120.7399 126.3778 112.8798 120.8772 116.6788 122.4421 119.4892 120.209 120.3002 121.2032 116.3931 122.3898 120.2754 119.465 120.2333 121.0395 120.3657 118.5942 120.6515 120.3491 118.9805 120.6934 118.7513 120.5487 120.2843 119.6565 120.0583 120.3162 119.6304 120.0503 119.4604 120.2396 120.2999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D119 D120 D121 D122 D123 10 10 10 11 11 11 6 6 11 11 6 6 6 10 10 10 12 17 5 5 5 17 17 17 5 5 12 12 4 4 3 3 3 8 8 8 28 28 28 3 3 3 7 7 7 28 28 28 6 6 29 29 30 30 7 7 14 14 7 7 13 13 1 1 1 3 3 3 9 9 39 39 9 9 40 40 13 13 41 41 14 14 42 42 2 2 4 4 5 5 22 22 5 5 21 21 17 17 44 44 18 18 24 24 18 18 23 23 22 22 46 46 22 22 47 47 23 23 48 48 24 24 49 3 3 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 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 5 5 12 12 12 12 12 12 17 17 17 17 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 7 8 28 7 8 28 1 12 1 12 34 35 36 34 35 36 18 18 10 37 38 10 37 38 2 20 2 20 21 22 9 29 30 9 29 30 9 29 30 31 32 33 31 32 33 31 32 33 13 14 13 14 13 14 15 39 15 39 16 40 16 40 4 37 38 4 37 38 19 41 19 41 19 42 19 42 16 43 16 43 15 43 15 43 21 44 21 44 20 45 20 45 23 24 23 24 18 45 18 45 25 46 25 46 26 47 26 47 27 48 27 48 27 49 27 49 26 50 26 50 25 50 25 -57.959 68.6639 -173.9852 116.7892 -116.5879 0.763 -5.4374 173.1059 -179.7629 -1.2196 46.7286 -73.1181 165.2343 -138.7407 101.4126 -20.235 -177.0641 -1.1556 76.0649 -44.9814 -163.7195 -100.2076 138.7461 20.008 -179.7051 0.8366 -3.9303 176.6114 0.962 -179.5277 -53.9643 -175.2865 69.1344 179.5555 58.2332 -57.3459 60.5521 -60.7702 -176.3493 175.1731 55.5313 -64.7304 -57.8971 -177.539 62.1994 60.2378 -59.4041 -179.6658 -86.9215 91.3318 32.1434 -149.6033 151.6062 -30.1405 178.0341 -2.6624 -0.2573 179.0463 -177.917 2.2516 0.3828 -179.4486 6.7535 126.5305 -111.1278 -171.8275 -52.0505 70.2913 -0.0624 179.5245 -179.3643 0.2226 -0.1894 179.9569 179.6409 -0.2128 0.2617 179.8148 -179.325 0.228 -0.1373 -179.69 179.7158 0.1631 -179.7988 1.526 -0.3772 -179.0523 -0.5839 177.5537 179.9346 -1.9277 156.7383 -22.9853 -23.7597 156.5167 0.2891 -177.8341 178.8837 0.7605 -179.8203 -1.4228 -0.0919 178.3056 179.7963 -1.1295 0.066 179.1402 0.0154 179.6495 -178.4037 1.2304 0.0364 179.3953 -179.0211 0.3378 0.0879 -179.7973 -179.5448 0.5701 -0.1137 179.7714 -179.4699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 338.2542999999998 AuxInfo=1/0/N:8,11,19,27,15,16,25,26,13,14,23,24,21,20,7,12,6,9,22,18,17,10,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1,27.1/rA:50O1O1NNN2CCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s7;s1s3;s3;s4s10;s9;s9;s13;s14;s2s4;s5;s15s16;s17;s18s20;s18;s22;s22;s23;s24;s25s26;s6;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;s13;s14;s15;s16;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.603021 0.000000 2.319965 4.578912 0.000000 2.664618 2.323524 3.712227 0.000000 3.229939 3.566776 4.408811 1.365741 0.000000 2.866385 5.650153 1.457666 4.937820 5.548983 0.000000 3.029333 6.421350 2.471618 5.311975 5.578486 1.536709 0.000000 3.042183 5.448199 2.439428 5.315409 6.123805 1.525464 2.519227 0.000000 3.801183 7.073530 2.966794 5.552963 5.551831 2.540614 1.510200 3.878610 0.000000 1.233944 3.505933 1.399393 2.434469 3.173399 2.503564 3.065741 3.050995 3.579485 0.000000 3.648338 5.112595 1.460784 4.288485 4.998561 2.464627 3.554973 3.504435 3.622286 2.506382 0.000000 2.397146 2.865778 2.472863 1.453102 2.374050 3.850011 4.458079 4.432771 4.649862 1.518529 2.846212 0.000000 5.141642 8.325990 3.966304 6.833651 6.824271 3.352760 2.500183 4.680527 1.385589 4.822027 4.274853 5.824284 0.000000 3.618152 6.674708 3.191390 4.818437 4.549614 3.352496 2.500085 4.678576 1.385562 3.366572 3.780908 4.096674 2.415860 0.000000 6.103549 9.132424 4.916025 7.420659 7.228070 4.579206 3.782007 5.990630 2.399891 5.688008 4.966903 6.440883 1.394862 2.789773 0.000000 4.889504 7.656940 4.315109 5.619842 5.135270 4.579044 3.782014 5.989162 2.399915 4.520439 4.548638 4.933929 2.789725 1.394981 2.416073 0.000000 3.271121 1.230655 4.547027 1.386672 2.426053 5.678093 6.193719 5.708708 6.671132 3.274231 5.164254 2.479809 7.974761 6.068286 8.672892 6.960181 0.000000 4.111441 3.976835 5.612732 2.283830 1.295037 6.675238 6.604652 7.115800 6.624351 4.305880 6.274092 3.569765 7.918602 5.584273 8.300181 6.113120 2.746394 0.000000 5.998996 8.834787 5.060717 6.892556 6.491880 5.082492 4.281277 6.547379 2.771077 5.562724 5.086969 6.057631 2.415889 2.416030 1.394846 1.394924 8.224465 7.498356 0.000000 4.261281 2.331623 5.876509 2.435108 2.806412 6.926719 7.246605 6.905763 7.694309 4.527053 6.573367 3.799150 9.040556 6.969732 9.688084 7.791146 1.478037 2.388904 9.129252 0.000000 4.624346 3.534169 6.332330 2.775895 2.452878 7.368106 7.443429 7.532016 7.699728 4.953994 7.051522 4.227466 9.041454 6.797261 9.554112 7.465465 2.442346 1.475742 8.847199 1.330959 0.000000 5.165662 5.463551 6.622869 3.652826 2.396441 7.600526 7.281849 8.180317 7.080156 5.405071 7.263359 4.766007 8.298582 5.888622 8.493424 6.159937 4.233263 1.486981 7.528407 3.721912 2.522985 0.000000 6.453015 6.258641 7.952713 4.740614 3.606894 8.962749 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2.169757 2.795218 3.353459 2.443241 4.560857 3.154630 3.843657 4.348395 4.870757 6.713049 7.392272 5.083577 7.919684 8.207627 8.087426 9.508408 7.549276 10.326329 8.555841 9.907013 0.000000 3.935738 7.619916 3.461881 6.329261 6.297596 2.155889 1.107067 2.754810 2.169865 4.098423 4.437172 5.539509 2.716105 3.415925 4.108117 4.601455 7.328148 7.270899 4.882446 8.215038 8.191736 7.633243 9.000435 6.848191 9.599632 7.618575 8.986723 2.450673 0.000000 2.380988 6.218819 2.849662 4.793578 4.684067 2.173788 1.102825 2.771043 2.173421 2.868054 4.163304 4.281390 3.427418 2.706855 4.610703 4.101798 5.769426 5.563884 4.884098 6.528553 6.443722 5.980280 7.340854 5.335178 8.031437 6.251046 7.561873 3.068376 1.786425 0.000000 3.996628 7.027668 3.470525 6.534377 6.984953 2.186095 2.803879 1.105684 4.223033 4.160022 4.449422 5.650188 4.845753 5.284450 6.236995 6.583396 7.131358 7.973249 6.993598 8.162229 8.529959 8.722016 10.084013 8.293218 10.935387 9.309108 10.592074 2.507336 2.525173 3.095378 0.000000 3.641176 5.788269 2.752953 5.722294 6.481854 2.195089 3.537540 1.104819 4.759490 3.455341 3.506539 4.702923 5.496728 5.555107 6.756466 6.802579 6.144560 7.550915 7.331370 7.343345 7.951148 8.542570 9.897863 8.347579 10.915877 9.531370 10.758060 2.512866 3.755705 3.796716 1.790894 0.000000 2.479201 5.423165 2.816190 5.035918 5.571061 2.186535 2.841034 1.101628 4.254190 2.922866 4.120449 4.382478 5.302876 4.881906 6.600798 6.265799 5.482640 6.461092 7.015256 6.442801 6.866830 7.341208 8.658537 7.128828 9.621034 8.270190 9.454896 3.089046 3.145294 2.587173 1.795212 1.791606 0.000000 4.385383 5.762531 2.118530 5.270728 5.987308 2.691832 4.025909 3.480719 4.256453 3.321065 1.105110 3.822792 4.633907 4.747417 5.397093 5.492555 6.056290 7.307284 5.788271 7.450531 7.975063 8.240017 9.611239 7.978563 10.590363 9.133085 10.383310 2.282467 4.633314 4.688080 4.219891 3.141902 4.213037 0.000000 4.257938 5.965741 2.141731 4.795395 5.154475 2.916075 3.635714 4.254593 3.228857 3.137882 1.107545 3.424079 3.551708 3.401031 3.995531 3.859041 5.910623 6.498497 4.137178 7.180501 7.424165 7.199494 8.562191 6.767997 9.404273 7.805037 9.075228 2.638778 4.425654 4.313761 4.971843 4.341228 4.832924 1.795434 0.000000 3.936889 4.502082 2.139557 3.895239 4.679882 3.460428 4.534457 4.354060 4.520598 2.676586 1.099795 2.447120 5.173661 4.460529 5.701353 5.058829 4.709345 5.995503 5.650746 6.103789 6.628140 7.003752 8.304237 6.931172 9.351035 8.154486 9.291892 3.511386 5.427990 4.914040 5.310365 4.134692 4.719436 1.775179 1.795127 0.000000 3.208552 3.695261 2.742647 2.092407 2.547342 4.151273 4.593926 5.143179 4.327149 2.196306 2.742101 1.102722 5.313222 3.594874 5.654227 4.075383 3.303791 3.859805 5.115196 4.451491 4.666867 4.804947 6.070561 4.842504 7.120209 6.105189 7.142160 4.637835 5.683012 4.570740 6.142428 5.297244 5.095184 3.791463 2.935995 2.265590 0.000000 3.127530 2.288227 2.872235 2.072954 3.277979 4.311259 5.178940 4.802722 5.401337 2.199176 2.980210 1.104299 6.460239 4.977863 7.056909 5.725439 2.507886 4.392789 6.733527 3.943513 4.675085 5.679476 6.861125 6.019807 8.090964 7.388825 8.327461 4.874690 6.191681 5.065699 5.900659 4.655330 4.644893 3.701062 3.721392 2.253787 1.811457 0.000000 5.629080 8.933157 4.356250 7.387806 7.228436 3.462377 2.765176 4.628006 2.179640 5.311113 4.591665 6.389048 1.097899 3.435169 2.176940 3.918177 8.613644 8.332196 3.442830 9.596410 9.477679 8.518294 9.874068 7.532626 10.317551 8.105628 9.520515 2.994800 2.515023 3.755043 4.486243 5.327622 5.307896 4.745537 4.015606 5.627020 6.096180 7.047711 0.000000 2.812337 5.762291 3.146159 3.655487 3.052527 3.514306 2.751893 4.669341 2.177161 2.762120 3.982249 3.344185 3.432713 1.096679 3.918526 2.178517 4.994948 4.025842 3.444034 5.649336 5.266850 4.210009 5.600987 3.418833 6.234739 4.380124 5.731365 4.183755 3.734606 2.492561 5.290541 5.427904 4.526653 4.933621 3.768879 4.399739 3.139889 4.405737 4.341621 0.000000 7.127057 10.027065 5.817608 8.181890 7.779521 5.444357 4.737661 6.841443 3.455499 6.623061 5.651402 7.261156 2.178727 3.918068 1.096247 3.438868 9.560563 8.835800 2.179987 10.464894 10.155708 8.755576 9.986719 7.631246 10.215444 7.929036 9.273140 4.981388 4.811326 5.561469 6.886295 7.462560 7.450360 6.003256 4.692795 6.463208 6.612804 7.992824 2.503445 5.014712 0.000000 5.193435 7.337436 4.972996 5.063717 4.184536 5.476386 4.729887 6.868587 3.453902 4.820404 5.164632 4.797475 3.916781 2.176371 3.439971 1.096464 6.485134 4.976414 2.181663 7.016075 6.398876 4.662831 5.789087 3.622754 6.057052 4.037532 5.304082 5.774537 5.548637 4.799417 7.435683 7.533139 6.914044 6.150301 4.479911 5.423093 4.044129 5.791672 5.014611 2.503590 4.348432 0.000000 6.969303 9.364029 6.067966 7.250087 6.574685 6.225880 5.470156 7.736025 3.950066 6.440980 5.899264 6.625984 3.444830 3.445882 2.182312 2.183361 8.686114 7.471578 1.095925 9.391600 8.877209 7.163652 8.234354 6.040286 8.337855 6.181561 7.400955 6.091586 5.958874 5.960448 8.073258 8.368758 8.093149 6.615880 4.902803 6.380110 5.777224 7.477202 4.348154 4.350545 2.513678 2.517567 0.000000 5.143479 2.698301 6.737996 3.402285 3.927815 7.794997 8.115526 7.815855 8.501887 5.423251 7.438269 4.655225 9.850214 7.723380 10.439243 8.455790 2.177191 3.461132 9.810281 1.093214 2.170862 4.737570 5.110432 5.935775 6.498527 7.163120 7.411235 8.726252 9.063604 7.390544 8.792602 7.896067 7.032054 8.187211 8.077157 6.872335 5.398716 4.639873 10.555279 6.694158 11.510241 8.109127 10.478398 0.000000 5.490062 4.574830 7.309471 3.829085 3.409173 8.238788 8.090307 8.534070 8.197089 5.945883 8.121816 5.291137 9.528457 7.167011 9.927313 7.683221 3.466887 2.201726 9.093457 2.149043 1.093972 2.799557 2.753184 4.154683 4.074513 5.124380 5.099353 9.209463 9.032583 7.259248 9.412658 8.911015 7.732107 9.056620 8.484605 7.721371 5.734908 5.757144 10.370223 6.109485 11.009250 7.132606 9.642805 2.515771 0.000000 6.681104 6.303737 8.285312 4.968086 4.038776 9.193148 8.782544 9.768669 8.541184 7.027563 8.980150 6.317334 9.735057 7.300682 9.853921 7.452244 5.096002 2.761941 8.802409 4.037157 2.739553 2.189952 1.095768 3.444748 2.166246 3.917109 3.435021 10.085390 9.725280 8.016023 10.597083 10.270183 9.069670 10.020707 9.087568 8.625295 6.410595 6.974493 10.695344 6.368311 10.882929 6.670197 9.140978 4.564079 2.177061 0.000000 4.053253 6.079286 5.171373 3.798616 2.533703 5.713970 4.910472 6.647972 4.380986 4.317692 5.970857 4.320409 5.493854 3.123476 5.646494 3.378250 4.958766 2.719274 4.744859 5.011786 4.107709 2.171021 3.431914 1.093493 3.915449 2.178743 3.443856 6.481085 5.795917 4.326002 7.297557 7.394202 6.228376 7.009375 5.796380 6.086923 4.144039 5.398319 6.464975 2.331270 6.691127 2.891602 5.302427 6.054719 4.657781 4.345559 0.000000 8.317135 8.643694 9.846181 6.997256 5.812557 10.569867 9.844135 11.284753 9.378834 8.716315 10.550293 8.187674 10.406084 8.086178 10.312377 7.959937 7.395317 4.704164 9.158308 6.445279 5.089290 3.450478 2.173453 3.917655 1.095615 3.438596 2.179411 11.409676 10.678884 9.099658 11.983643 11.942971 10.633047 11.628398 10.451511 10.342192 8.093789 9.001832 11.404261 7.328898 11.249728 7.079087 9.307352 7.013008 4.539376 2.484824 5.011035 0.000000 6.422478 8.499433 7.434300 6.236829 4.901501 7.753745 6.641432 8.745544 5.858338 6.742772 8.153967 6.780760 6.615426 4.680592 6.410637 4.382306 7.318955 4.693660 5.368807 7.114709 5.955581 3.448789 3.917329 2.170701 3.438241 1.095657 2.181265 8.408849 7.300681 6.124605 9.217391 9.603645 8.366120 9.173036 7.768509 8.353227 6.457272 7.857974 7.587289 4.323826 7.267727 3.729983 5.570202 8.082072 6.145342 5.012765 2.506439 4.347301 0.000000 8.234381 9.557175 9.519012 7.506300 6.152402 9.994680 8.983312 10.876820 8.299972 8.622240 10.226907 8.389310 9.111239 7.062959 8.861058 6.732995 8.294808 5.432105 7.724860 7.679772 6.331988 3.944824 3.443348 3.443074 2.181283 2.183834 1.095527 10.726503 9.680831 8.350174 11.418498 11.682746 10.360913 11.291212 9.921348 10.247513 8.129010 9.377484 10.095206 6.556331 9.690941 5.909837 7.774669 8.469437 6.107666 4.337537 4.350782 2.514042 2.517035 0.000000 0.2324554 0.1424085 0.0981865 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= 302 302 302 302 302 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 111321 LenC2= 18449 LenP2D= 56475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 9.25D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 307 307 307 307 307 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1164.71939196318 -1164.06373404431 0.655657918862 -1164.83523500904 -0.771500964730 -1165.21028646606 -0.375051457012 -1165.23511902335 -0.024832557293 -1165.27264566064 -0.037526637293 -1165.27473597649 -0.002090315850 -1165.27553648152 -0.000800505024 -1165.27565599080 -0.000119509288 -1165.27567106286 -0.000015072052 -1165.27579807442 -0.000127011565 -1165.27580865574 -0.000010581316 -1165.27580333200 0.000005323731 -1165.27581255411 -0.000009222105 -1165.27581300536 -0.000000451248 -1165.27581301756 -0.000000012208 -1165.27581301793 -0.000000000364 -1165.27581301804 -0.000000000113 -1165.27581301802 0.000000000020 -1165.27581302 19 1.161185827492e+03 -7.469506181212e+03 2.765203031455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 939524096 MDV= 939318899 LenX= 939318899 LenY= 939218602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.83886562e-01 -9.80086346e-01 -8.72306570e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 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 1 1 1 1 1 1 1 1 1 0.013473076 -0.001839140 0.045854193 -0.041073650 0.047107133 -0.013180553 0.028352309 0.001974887 -0.016591134 -0.001724206 -0.009240616 -0.009118441 -0.031706268 -0.009766923 -0.012422804 0.006088285 0.003963608 0.020831386 -0.004176177 -0.012622051 0.008949725 -0.006840310 0.009233817 0.007013083 -0.002112915 0.029594163 0.021401849 -0.034697487 -0.000969815 -0.027763013 -0.006971423 -0.000700315 0.001147751 0.003946344 0.004282644 -0.005386592 -0.013353722 -0.008301554 -0.005676318 0.016310410 -0.007727839 -0.006553423 -0.011837919 -0.006501028 -0.003467936 0.010511251 -0.004349087 -0.004613454 0.041390878 -0.003193885 0.018572867 0.059312341 -0.004526565 0.023330440 0.000630378 -0.011562396 -0.008119606 -0.017829173 0.018559101 -0.005316566 -0.003284974 -0.035091370 -0.005077539 -0.018151299 0.021820360 -0.003693817 0.015929662 0.000335683 -0.001830913 -0.010961761 -0.013320174 0.002262681 0.009841495 -0.000583630 -0.000974765 -0.006753756 -0.007175292 0.001174301 0.007369907 -0.012585009 0.001383161 -0.002264580 -0.002266998 -0.005740893 -0.007159165 0.002928146 0.001530775 0.005852088 0.007297786 -0.001544861 -0.006397320 -0.000193308 0.003789952 -0.000891105 0.005336284 -0.003625326 0.005870649 -0.002455695 0.000335266 -0.006257658 0.005363256 -0.005239069 -0.004651764 -0.005976112 -0.005088378 0.005927852 0.000872746 -0.001436168 0.002319569 -0.002812941 -0.003499695 0.001077763 0.005215227 -0.004088439 -0.005091906 0.003503630 0.003989915 0.004273797 0.005622406 0.003937335 -0.005621773 -0.004056970 -0.001472468 0.006130115 -0.002632988 -0.002493108 0.000188327 -0.005942032 -0.003655237 -0.003408496 0.008907755 -0.000155574 0.006996253 -0.006390689 0.002236078 0.000359089 0.007145687 -0.001083131 -0.005015236 0.005010557 -0.000341034 0.006332494 -0.000127411 -0.000685259 -0.003492701 -0.005286382 0.001422129 0.003242410 -0.005876660 0.000772625 0.059312341 0.013071413 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1165.30622676918 -1165.30619238954 0.000034379642 -1165.30636699892 -0.000174609384 -1165.30637650247 -0.000009503548 -1165.30637099344 0.000005509030 -1165.30637887846 -0.000007885023 -1165.30637912804 -0.000000249577 -1165.30637913347 -0.000000005433 -1165.30637913403 -0.000000000552 -1165.30637913406 -0.000000000032 -1165.30637913407 -0.000000000007 -1165.30637913411 -0.000000000042 -1165.30637913 12 1.159466042106e+03 -7.485497326064e+03 2.774252545070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 939524096 MDV= 939318899 LenX= 939318899 LenY= 939218602 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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-9.913838 -9.913265 -9.913016 -9.911561 -9.908831 -9.906905 -9.905514 -9.904946 -9.904604 -9.899682 -9.896205 -9.883061 -0.978394 -0.945288 -0.926468 -0.858562 -0.809087 -0.777079 -0.776008 -0.744181 -0.725729 -0.701359 -0.681699 -0.680706 -0.672376 -0.666439 -0.646564 -0.612857 -0.610729 -0.598905 -0.569287 -0.549209 -0.545594 -0.543518 -0.526131 -0.494473 -0.487504 -0.473534 -0.469164 -0.455696 -0.451933 -0.435171 -0.428353 -0.423969 -0.414025 -0.410729 -0.406368 -0.401062 -0.399294 -0.389088 -0.382132 -0.380785 -0.378691 -0.371500 -0.370829 -0.369479 -0.366651 -0.350065 -0.346514 -0.342242 -0.338375 -0.335086 -0.327692 -0.319274 -0.316212 -0.314746 -0.313132 -0.306282 -0.298960 -0.292952 -0.286968 -0.283054 -0.260698 -0.240551 -0.232787 -0.226289 -0.219355 -0.207438 -0.204478 -0.203106 -0.195814 -0.100848 -0.067692 -0.042977 -0.038216 -0.037181 -0.023832 -0.011538 0.058554 0.065619 0.068721 0.071672 0.083004 0.089724 0.090623 0.093487 0.101217 0.102031 0.106415 0.112415 0.118970 0.119705 0.125040 0.126317 0.129901 0.132763 0.133834 0.142015 0.143837 0.146994 0.152236 0.158015 0.162965 0.164966 0.168653 0.174356 0.182197 0.186489 0.191404 0.192426 0.206177 0.208693 0.212577 0.214567 0.218197 0.219945 0.224368 0.232617 0.237774 0.239820 0.245425 0.248231 0.256680 0.258875 0.263666 0.268335 0.278192 0.281478 0.285631 0.293220 0.300154 0.301454 0.306470 0.309830 0.314786 0.320946 0.326115 0.329707 0.333425 0.336151 0.339348 0.344637 0.348169 0.354658 0.359118 0.360199 0.366162 0.368903 0.370491 0.371847 0.380699 0.384397 0.388150 0.395202 0.396665 0.401718 0.404577 0.406446 0.411393 0.412174 0.417228 0.421997 0.422827 0.432661 0.433669 0.436450 0.440821 0.444283 0.453383 0.455246 0.461742 0.470986 0.480818 0.485945 0.493635 0.495419 0.499718 0.505673 0.516366 0.526639 0.542115 0.548576 0.554606 0.557367 0.573572 0.584665 0.592310 0.597666 0.613870 0.616135 0.620084 0.630834 0.636970 0.645259 0.655663 0.657541 0.667323 0.682669 0.701761 0.704684 0.712879 0.723465 0.737393 0.752623 0.772160 0.789515 0.790765 0.812121 0.835023 0.848541 0.862880 0.864208 0.885651 0.888876 0.899920 0.902814 0.913553 0.922238 0.924618 0.940100 0.946112 0.952362 0.957743 0.963336 0.979151 0.984270 0.997516 1.003832 1.018747 1.036148 1.048585 1.058997 1.071959 1.075690 1.091640 1.105362 1.116035 1.127926 1.130772 1.140680 1.144142 1.160695 1.174701 1.181912 1.191039 1.197463 1.214975 1.222814 1.244393 1.273026 1.282991 1.296788 1.324819 1.328809 1.376481 1.420041 1.438404 1.489110 1.493715 1.520665 1.531320 1.576975 1.721252 1.806713 22.269752 22.327409 22.425039 22.431689 22.512993 22.519445 22.533386 22.544011 22.553437 22.570660 22.585695 22.609724 22.616427 22.643718 22.664458 22.679105 22.689807 22.692025 22.698963 22.714790 22.778048 22.797125 31.448645 31.528992 31.547627 41.568288 41.605204 29.117599 29.117008 22.045660 22.045681 22.046303 15.956653 15.957594 15.953307 15.960285 15.954928 15.957328 15.953784 15.953846 15.954161 15.954594 15.955694 15.955399 15.956145 15.955652 15.953966 15.955983 15.956064 15.955646 15.954981 15.953885 15.955848 15.956289 2.055128 2.428901 2.507551 2.070178 1.792355 1.549981 1.514576 1.801719 1.457477 1.603591 1.586275 1.594956 1.602209 1.707767 1.606252 1.476414 1.678551 1.638447 1.496165 1.514856 1.500030 1.483457 1.464130 1.359946 1.318728 1.345731 1.251964 1.138787 1.377146 1.266868 1.099027 1.371881 1.451239 1.340017 1.342136 1.296059 1.358530 1.313489 1.256601 1.489256 1.251186 1.308754 1.203545 1.254142 1.091969 1.907336 2.054730 1.205454 1.319127 1.201303 1.398377 1.324443 1.204700 1.423117 1.455585 1.416656 1.220714 1.345800 1.493780 1.416590 2.009460 1.345460 1.144084 1.161443 1.269983 2.068577 2.053599 2.321874 1.958581 1.766745 1.652677 1.393572 1.384788 1.420725 2.079804 1.780810 1.922745 1.633377 1.190928 1.445389 1.395425 1.528216 1.371251 1.123995 1.677749 1.481822 1.536496 1.460379 1.122971 1.309925 1.232999 1.618306 1.387810 1.258130 1.204005 1.504358 1.398479 1.256402 1.354507 1.330609 1.559779 1.291186 1.263578 1.274448 1.144330 1.417561 1.551307 1.071822 1.172399 1.237840 1.375188 1.228147 1.626526 1.412145 1.296319 1.493070 1.229403 1.679770 1.469068 1.349100 1.673479 1.424284 1.643399 1.461831 1.400046 1.370619 1.370672 1.530113 1.812937 1.486968 2.260403 1.599592 1.844093 1.495833 1.635874 1.754965 1.719524 1.725025 1.631049 1.664410 1.907367 2.029629 1.836101 1.770252 1.683318 1.719762 1.540418 1.746318 1.577336 1.783524 1.876211 1.710170 1.698726 1.931971 1.973325 1.967686 1.912144 1.891980 1.803156 2.412969 2.416266 2.501504 2.269608 1.850620 2.001807 2.017451 1.866965 1.886261 1.917955 2.010980 1.740381 2.170092 1.906945 2.306080 2.345788 2.263109 1.998188 2.157170 2.327007 2.709299 2.032847 2.088882 2.372902 2.118578 2.098437 2.269752 2.831244 2.905753 2.102834 2.996356 2.290637 2.256480 2.027214 2.162985 2.230529 2.204851 2.212071 2.170092 2.617446 2.213818 2.326219 2.559633 2.419404 2.393294 2.444624 2.562363 2.507553 2.516825 2.635135 2.640424 2.837668 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6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13250 0.85918 0.96773 0.87950 1.26536 1.04785 1.06902 0.41519 0.39471 0.25015 1.13252 0.85918 0.97258 0.86207 1.22917 1.08361 1.06271 0.40262 0.28547 0.38927 1.15921 0.83104 0.81678 0.72568 0.96182 1.16376 0.94465 0.04857 0.42435 0.06698 1.15933 0.83087 0.83886 0.72275 0.98620 0.93359 1.10776 0.17558 0.06887 0.37496 1.15993 0.82998 0.90061 0.81042 1.02312 0.95841 0.87350 0.10422 0.12110 0.24537 1.17444 0.81408 0.73753 0.55231 0.84642 0.88023 0.83263 0.10911 0.05002 0.03991 1.17424 0.81412 0.71892 0.72076 0.95017 0.84770 0.88583 0.26827 0.06571 0.15018 1.17423 0.81431 0.72413 0.70271 0.94113 0.87849 0.89415 0.23250 0.15812 0.17615 1.17442 0.81392 0.75584 0.40097 0.90999 0.85202 0.81135 -0.24520 -0.02856 0.05480 1.17453 0.81413 0.78913 0.24008 0.85468 0.74837 0.87899 0.01974 0.16239 0.02759 1.17424 0.81438 0.73335 0.72742 0.93114 0.96091 0.80032 0.19037 0.22948 0.10506 1.17423 0.81409 0.73023 0.69855 0.76039 0.99446 0.91504 0.06725 0.19052 0.15721 1.17439 0.81404 0.75058 0.55717 0.92068 0.86000 0.83022 0.19494 0.13298 0.19583 1.17439 0.81391 0.75256 0.57323 0.92534 0.86495 0.82199 0.14852 0.14244 0.16555 1.17442 0.81415 0.75528 0.52061 0.92137 0.86065 0.82054 0.08096 0.13633 0.14552 1.17442 0.81410 0.75413 0.53202 0.92760 0.85297 0.82323 0.11169 0.08227 0.17492 1.17450 0.81407 0.79140 0.21723 0.89591 0.82307 0.78489 0.06675 0.04782 0.16221 1.17431 0.81390 0.76168 0.43370 0.85064 0.93362 0.81048 0.03640 -0.05132 0.19695 1.17442 0.81417 0.75389 0.54008 0.90353 0.86809 0.83142 -0.01331 0.18018 0.20261 1.17439 0.81405 0.75615 0.55707 0.88835 0.95490 0.76836 0.08653 0.08859 0.21199 1.17440 0.81400 0.75947 0.50981 0.92728 0.91919 0.76538 0.16349 -0.03769 0.21770 1.17436 0.81388 0.75547 0.44204 0.92335 0.89252 0.78825 -0.24480 -0.10502 0.20136 1.17438 0.81403 0.75087 0.55801 0.91770 0.92408 0.77227 0.09691 0.12122 0.24805 1.17438 0.81394 0.75386 0.56474 0.94989 0.90525 0.75578 0.17580 0.04748 0.21396 1.17441 0.81413 0.75464 0.52765 0.93891 0.90457 0.76158 0.14442 -0.01018 0.23078 1.17441 0.81412 0.75509 0.52927 0.92306 0.92250 0.75960 0.02353 0.08947 0.24121 1.17443 0.81416 0.75658 0.53154 0.91376 0.92704 0.75873 -0.00827 0.13767 0.23423 0.51978 0.26959 0.51242 0.28368 0.50699 0.22453 0.50992 0.28256 0.51006 0.27388 0.50552 0.22392 0.51149 0.25194 0.50866 0.23468 0.51606 0.22596 0.50809 0.22764 0.50035 0.22144 0.51658 0.25199 0.51459 0.22708 0.51633 0.26005 0.51564 0.25060 0.51599 0.25643 0.50917 0.23206 0.51392 0.24753 0.51774 0.25818 0.51439 0.22597 0.51597 0.25602 0.51546 0.25093 0.51559 0.25307 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 49 50 O O 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 H H H H H H H H H -0.281195 -0.279192 -0.142844 -0.198795 -0.026648 -0.036673 -0.595902 -0.695921 0.500449 0.290368 -0.666674 -0.501979 -0.430813 -0.382882 -0.229815 -0.247342 0.222147 0.039647 -0.255077 -0.300372 -0.213023 0.358589 -0.377520 -0.355077 -0.240906 -0.232274 -0.239863 0.210636 0.203901 0.268475 0.207528 0.216060 0.270555 0.236570 0.256659 0.257979 0.264272 0.278214 0.231432 0.258329 0.223623 0.233763 0.227576 0.258772 0.238556 0.224083 0.259641 0.228011 0.233607 0.231344 0.00000 -4.64212542e-01 -1.12066567e+00 -6.46239491e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1799 -2.8484 -1.6426 3.4934 -120.0888 -169.7025 -160.7135 -5.2162 4.9747 0.7882 30.0794 -19.5342 -10.5452 -5.2162 4.9747 0.7882 63.4676 -148.8718 6.8022 17.5342 15.2118 16.1560 -17.1281 -1.7606 14.4799 1.0941 -7848.8121 -5416.0836 -985.1532 117.1257 16.7114 -15.5006 263.6299 -4.4468 118.2501 -2063.7093 -1705.0676 -1038.9093 32.1549 151.9341 32.6706 0 -1165.3063791 4.354E-9 1.045E-5 22.3633307,-14.5232072,-7.8401235,-3.8781244,3.6985928,0.586039 C01[X(C22H23N3O2)] -0.4642125 -1.1206657 -0.6462395 @ 0.000002776 -0.000002141 -0.000001225 -0.000006751 -0.000004131 -0.000010637 -0.000005711 0.000011110 -0.000025772 -0.000007570 -0.000022717 -0.000006983 0.000038793 0.000012374 0.000014518 0.000018382 -0.000029548 0.000024982 -0.000007885 0.000026534 -0.000007729 -0.000008425 0.000010687 0.000008698 -0.000000143 0.000004408 0.000015026 -0.000007261 0.000009980 0.000013832 -0.000004854 -0.000006069 -0.000001680 0.000001712 -0.000000798 -0.000008963 -0.000001473 -0.000012172 -0.000007801 0.000008911 -0.000006626 -0.000017370 -0.000004454 -0.000000981 -0.000002524 -0.000000386 -0.000001222 0.000006638 0.000007742 0.000037378 0.000025246 -0.000045875 -0.000010163 0.000001737 0.000006534 -0.000003519 -0.000004566 0.000010383 -0.000025045 0.000006016 -0.000001967 0.000011870 -0.000008293 0.000008460 0.000026218 -0.000006530 -0.000001533 -0.000002049 0.000007765 -0.000003602 -0.000027388 -0.000002112 -0.000002071 0.000000815 0.000004320 -0.000003133 0.000010321 -0.000001203 0.000009746 -0.000004145 0.000004101 -0.000003847 -0.000001826 -0.000006234 -0.000007611 -0.000006080 -0.000004251 0.000000275 -0.000005163 -0.000002403 -0.000005353 -0.000006125 -0.000004732 0.000000325 0.000000078 -0.000004569 0.000001997 -0.000001631 -0.000001354 -0.000001823 -0.000004079 -0.000000775 0.000004396 -0.000003839 -0.000003328 0.000000728 0.000005980 -0.000000197 0.000004040 -0.000001617 0.000004304 -0.000004012 0.000001834 -0.000004136 -0.000000873 0.000000837 -0.000001334 -0.000001259 0.000000510 0.000010365 0.000001962 -0.000005191 -0.000003293 0.000003522 -0.000000064 -0.000008527 0.000001261 -0.000003598 -0.000003734 -0.000007997 0.000012557 0.000000462 -0.000003029 0.000005239 0.000002800 0.000006528 -0.000002735 0.000005136 0.000004575 0.000006769 -0.000001760 0.000004406 0.000004367 0.000002365 -0.000001806 -0.000000183 0.000003494 0.000003247 0.000000979 0.000002212 338.2542999999998 AuxInfo=1/0/N:8,11,19,27,15,16,25,26,13,14,23,24,21,20,7,12,6,9,22,18,17,10,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1,27.1/rA:50O1O1NNN2CCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s7;s1s3;s3;s4s10;s9;s9;s13;s14;s2s4;s5;s15s16;s17;s18s20;s18;s22;s22;s23;s24;s25s26;s6;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;s13;s14;s15;s16;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000068753 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H23N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.2542999999998 0 1 AuxInfo=1/0/N:8,11,19,27,15,16,25,26,13,14,23,24,21,20,7,12,6,9,22,18,17,10,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1,27.1/rA:50O1O1NNN2CCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s7;s1s3;s3;s4s10;s9;s9;s13;s14;s2s4;s5;s15s16;s17;s18s20;s18;s22;s22;s23;s24;s25s26;s6;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;s13;s14;s15;s16;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-420.inp" -scrdir="/scratch/" chk=000068753-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 000068753 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 16 16 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 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 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| 0.000221 0.000051 0.079692 0.024531 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.851035e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2386.4723261377 316 740 316 96 96 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 50 50 50 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 0 0 338.2542999999998 AuxInfo=1/0/N:8,11,19,27,15,16,25,26,13,14,23,24,21,20,7,12,6,9,22,18,17,10,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1,27.1/rA:50O1O1NNN2CCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s7;s1s3;s3;s4s10;s9;s9;s13;s14;s2s4;s5;s15s16;s17;s18s20;s18;s22;s22;s23;s24;s25s26;s6;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;s13;s14;s15;s16;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.862064 0.000000 2.332657 4.703684 0.000000 2.734400 2.355242 3.736664 0.000000 3.098689 3.638889 4.280940 1.370043 0.000000 2.838032 5.915337 1.500699 4.966611 5.337506 0.000000 3.018439 6.658423 2.547063 5.262003 5.235564 1.563701 0.000000 3.095384 5.955103 2.518850 5.508346 6.059603 1.544718 2.574895 0.000000 3.762594 7.117754 3.011673 5.364706 5.090987 2.574084 1.520558 3.937920 0.000000 1.270387 3.643637 1.382012 2.481913 3.077417 2.497191 3.075719 3.140576 3.535710 0.000000 3.692564 5.163058 1.476002 4.339255 4.956036 2.525087 3.621127 3.593114 3.655594 2.520667 0.000000 2.458030 2.792572 2.493837 1.465755 2.388721 3.895075 4.469306 4.593644 4.564021 1.553553 2.892336 0.000000 5.129080 8.348792 3.983655 6.623551 6.348077 3.403085 2.560263 4.764648 1.419693 4.770298 4.233285 5.704442 0.000000 3.601994 6.601015 3.286399 4.554977 4.024961 3.436569 2.554712 4.790417 1.420286 3.350343 3.875879 3.990769 2.438704 0.000000 6.092665 9.025606 4.928029 7.133745 6.708341 4.643397 3.862323 6.086850 2.465851 5.623361 4.906459 6.268691 1.413810 2.821865 0.000000 4.873019 7.432928 4.380240 5.262918 4.565066 4.666487 3.857804 6.105809 2.465134 4.477625 4.598288 4.756543 2.820343 1.413490 2.444013 0.000000 3.462904 1.270075 4.669108 1.437801 2.510091 5.861422 6.318394 6.085725 6.634327 3.410345 5.273933 2.494221 7.922622 5.928051 8.516460 6.694946 0.000000 4.010616 4.130750 5.540474 2.331375 1.349471 6.498800 6.265132 7.089455 6.159414 4.267824 6.291952 3.634500 7.437158 5.042956 7.760789 5.502406 2.864330 0.000000 5.990639 8.617489 5.097067 6.543803 5.940204 5.168184 4.374253 6.663998 2.854145 5.504926 5.070191 5.861431 2.450878 2.451617 1.414667 1.414746 7.973710 6.908402 0.000000 4.338563 2.436794 5.913594 2.413591 2.835024 6.995463 7.230609 7.177422 7.513130 4.573786 6.623471 3.772152 8.850280 6.675031 9.392174 7.372272 1.458569 2.451116 8.731973 0.000000 4.562858 3.662457 6.268050 2.735970 2.432859 7.263425 7.209969 7.609388 7.318034 4.911461 7.041470 4.199356 8.647086 6.317972 9.073721 6.884033 2.472646 1.446926 8.286126 1.379197 0.000000 4.941089 5.615737 6.426245 3.677469 2.415665 7.226848 6.693743 7.942962 6.373765 5.268721 7.182710 4.799032 7.558254 5.130914 7.711923 5.348282 4.350957 1.487301 6.724653 3.824728 2.571875 0.000000 6.276204 6.509922 7.825400 4.835551 3.691058 8.640004 8.086998 9.310478 7.749855 6.637401 8.549830 6.067626 8.898793 6.483986 8.971515 6.577361 5.250623 2.532499 7.907394 4.402364 3.038312 1.421622 0.000000 4.871388 6.404585 6.149735 4.211526 2.853538 6.757717 5.978671 7.625199 5.468641 5.188832 6.920480 4.998094 6.550077 4.194290 6.616010 4.290389 5.192608 2.524288 5.615521 4.951539 3.826021 1.421907 2.444941 0.000000 7.306462 7.889855 8.794523 6.096972 4.852643 9.495571 8.758048 10.242328 8.284396 7.693385 9.514238 7.226580 9.322263 6.995041 9.260278 6.906765 6.624701 3.827786 8.133248 5.807399 4.436927 2.461756 1.411709 2.822065 0.000000 6.140560 7.800635 7.342159 5.612678 4.248431 7.821117 6.858901 8.737653 6.203027 6.483582 8.080377 6.353196 7.115120 4.947765 7.003248 4.780460 6.576315 3.820104 5.930034 6.231441 5.006896 2.460099 2.821714 1.408922 2.443443 0.000000 7.255364 8.462242 8.590346 6.428749 5.083000 9.139958 8.222939 9.993009 7.610465 7.634510 9.313561 7.355597 8.526525 6.341843 8.372578 6.128458 7.199432 4.336582 7.247596 6.598715 5.260921 2.849302 2.450223 2.450033 1.413527 1.415641 0.000000 3.895555 6.686026 2.079104 5.781503 6.166562 1.107741 2.167066 2.169756 2.795219 3.353459 2.443241 4.560857 3.154630 3.843657 4.348395 4.870757 6.713048 7.392273 5.083577 7.919685 8.207627 8.087426 9.508408 7.549276 10.326329 8.555841 9.907013 0.000000 3.935738 7.619916 3.461882 6.329261 6.297597 2.155890 1.107067 2.754810 2.169865 4.098423 4.437172 5.539509 2.716105 3.415925 4.108117 4.601456 7.328148 7.270900 4.882446 8.215039 8.191737 7.633243 9.000436 6.848192 9.599632 7.618575 8.986723 2.450673 0.000000 2.380988 6.218819 2.849662 4.793578 4.684067 2.173788 1.102824 2.771043 2.173421 2.868053 4.163303 4.281390 3.427418 2.706855 4.610702 4.101798 5.769426 5.563885 4.884098 6.528553 6.443722 5.980280 7.340854 5.335178 8.031437 6.251046 7.561873 3.068376 1.786425 0.000000 3.996627 7.027667 3.470525 6.534377 6.984952 2.186094 2.803879 1.105683 4.223033 4.160021 4.449422 5.650187 4.845753 5.284450 6.236995 6.583397 7.131357 7.973249 6.993598 8.162228 8.529958 8.722016 10.084013 8.293218 10.935387 9.309108 10.592073 2.507336 2.525172 3.095378 0.000000 3.641175 5.788269 2.752953 5.722294 6.481854 2.195088 3.537540 1.104819 4.759490 3.455340 3.506538 4.702922 5.496728 5.555106 6.756465 6.802579 6.144559 7.550915 7.331369 7.343345 7.951148 8.542570 9.897863 8.347579 10.915877 9.531370 10.758060 2.512866 3.755704 3.796716 1.790894 0.000000 2.479201 5.423165 2.816191 5.035919 5.571061 2.186535 2.841034 1.101628 4.254190 2.922866 4.120450 4.382477 5.302876 4.881906 6.600797 6.265799 5.482639 6.461092 7.015256 6.442802 6.866830 7.341208 8.658538 7.128828 9.621034 8.270190 9.454896 3.089046 3.145294 2.587173 1.795212 1.791606 0.000000 4.385383 5.762531 2.118530 5.270729 5.987308 2.691832 4.025910 3.480719 4.256454 3.321065 1.105110 3.822792 4.633908 4.747418 5.397094 5.492556 6.056290 7.307284 5.788271 7.450531 7.975063 8.240017 9.611240 7.978564 10.590363 9.133085 10.383310 2.282467 4.633314 4.688080 4.219891 3.141902 4.213037 0.000000 4.257938 5.965741 2.141731 4.795396 5.154475 2.916075 3.635714 4.254593 3.228857 3.137882 1.107545 3.424079 3.551708 3.401031 3.995531 3.859041 5.910623 6.498497 4.137178 7.180501 7.424165 7.199494 8.562192 6.767997 9.404273 7.805037 9.075228 2.638778 4.425653 4.313760 4.971843 4.341228 4.832924 1.795435 0.000000 3.936889 4.502082 2.139557 3.895240 4.679883 3.460428 4.534458 4.354060 4.520598 2.676587 1.099795 2.447121 5.173661 4.460529 5.701353 5.058829 4.709345 5.995503 5.650746 6.103790 6.628141 7.003752 8.304238 6.931173 9.351035 8.154487 9.291893 3.511386 5.427990 4.914040 5.310365 4.134692 4.719436 1.775178 1.795127 0.000000 3.208552 3.695261 2.742647 2.092407 2.547341 4.151274 4.593926 5.143179 4.327150 2.196306 2.742102 1.102722 5.313223 3.594874 5.654227 4.075383 3.303791 3.859804 5.115196 4.451491 4.666866 4.804946 6.070561 4.842504 7.120209 6.105189 7.142160 4.637836 5.683012 4.570740 6.142428 5.297245 5.095184 3.791463 2.935996 2.265591 0.000000 3.127529 2.288227 2.872235 2.072954 3.277979 4.311259 5.178940 4.802722 5.401337 2.199176 2.980211 1.104298 6.460239 4.977862 7.056909 5.725439 2.507886 4.392789 6.733527 3.943513 4.675084 5.679475 6.861126 6.019807 8.090964 7.388825 8.327461 4.874690 6.191681 5.065699 5.900659 4.655330 4.644893 3.701062 3.721392 2.253787 1.811457 0.000000 5.629079 8.933157 4.356249 7.387805 7.228436 3.462376 2.765176 4.628005 2.179640 5.311112 4.591665 6.389048 1.097899 3.435169 2.176939 3.918177 8.613643 8.332195 3.442830 9.596410 9.477679 8.518293 9.874068 7.532626 10.317551 8.105627 9.520515 2.994799 2.515023 3.755043 4.486242 5.327621 5.307895 4.745536 4.015605 5.627020 6.096180 7.047710 0.000000 2.812336 5.762291 3.146158 3.655487 3.052526 3.514306 2.751893 4.669341 2.177161 2.762120 3.982249 3.344184 3.432714 1.096679 3.918526 2.178518 4.994948 4.025842 3.444034 5.649335 5.266849 4.210008 5.600987 3.418833 6.234738 4.380123 5.731365 4.183755 3.734607 2.492561 5.290541 5.427904 4.526653 4.933621 3.768878 4.399739 3.139888 4.405737 4.341621 0.000000 7.127057 10.027065 5.817609 8.181890 7.779521 5.444358 4.737661 6.841443 3.455499 6.623061 5.651403 7.261157 2.178726 3.918068 1.096247 3.438868 9.560563 8.835801 2.179986 10.464895 10.155708 8.755577 9.986719 7.631247 10.215444 7.929036 9.273140 4.981388 4.811326 5.561469 6.886295 7.462560 7.450360 6.003257 4.692795 6.463209 6.612805 7.992825 2.503445 5.014712 0.000000 5.193435 7.337437 4.972995 5.063716 4.184535 5.476386 4.729887 6.868587 3.453902 4.820404 5.164632 4.797475 3.916781 2.176370 3.439971 1.096464 6.485134 4.976415 2.181662 7.016076 6.398876 4.662831 5.789088 3.622755 6.057052 4.037532 5.304083 5.774537 5.548637 4.799417 7.435682 7.533138 6.914044 6.150301 4.479911 5.423093 4.044128 5.791672 5.014610 2.503590 4.348432 0.000000 6.969303 9.364029 6.067967 7.250088 6.574685 6.225881 5.470156 7.736025 3.950066 6.440981 5.899264 6.625985 3.444830 3.445882 2.182313 2.183361 8.686115 7.471578 1.095925 9.391601 8.877209 7.163652 8.234354 6.040287 8.337855 6.181561 7.400955 6.091587 5.958874 5.960448 8.073258 8.368758 8.093149 6.615881 4.902803 6.380110 5.777225 7.477202 4.348154 4.350545 2.513678 2.517568 0.000000 5.143479 2.698302 6.737996 3.402286 3.927816 7.794997 8.115526 7.815856 8.501887 5.423252 7.438270 4.655225 9.850215 7.723380 10.439243 8.455791 2.177191 3.461132 9.810282 1.093214 2.170862 4.737569 5.110433 5.935775 6.498527 7.163120 7.411235 8.726252 9.063604 7.390544 8.792602 7.896068 7.032055 8.187211 8.077158 6.872336 5.398716 4.639873 10.555279 6.694158 11.510241 8.109127 10.478399 0.000000 5.490062 4.574830 7.309471 3.829085 3.409174 8.238789 8.090307 8.534070 8.197089 5.945884 8.121816 5.291138 9.528458 7.167011 9.927313 7.683221 3.466888 2.201726 9.093457 2.149044 1.093972 2.799557 2.753185 4.154683 4.074513 5.124381 5.099353 9.209463 9.032584 7.259249 9.412657 8.911016 7.732107 9.056620 8.484605 7.721372 5.734908 5.757144 10.370223 6.109485 11.009251 7.132607 9.642806 2.515771 0.000000 6.681105 6.303738 8.285312 4.968086 4.038776 9.193148 8.782544 9.768669 8.541184 7.027563 8.980150 6.317335 9.735057 7.300682 9.853922 7.452244 5.096002 2.761941 8.802409 4.037157 2.739553 2.189952 1.095768 3.444747 2.166245 3.917109 3.435021 10.085390 9.725280 8.016023 10.597082 10.270183 9.069670 10.020707 9.087568 8.625296 6.410595 6.974492 10.695344 6.368311 10.882929 6.670197 9.140978 4.564079 2.177061 0.000000 4.053253 6.079286 5.171373 3.798615 2.533703 5.713971 4.910472 6.647972 4.380986 4.317692 5.970857 4.320409 5.493854 3.123476 5.646495 3.378250 4.958766 2.719274 4.744860 5.011787 4.107709 2.171021 3.431914 1.093493 3.915449 2.178743 3.443856 6.481085 5.795917 4.326002 7.297557 7.394201 6.228375 7.009375 5.796380 6.086923 4.144038 5.398319 6.464975 2.331270 6.691128 2.891603 5.302428 6.054719 4.657781 4.345559 0.000000 8.317135 8.643694 9.846180 6.997256 5.812557 10.569868 9.844135 11.284753 9.378834 8.716315 10.550293 8.187674 10.406085 8.086178 10.312378 7.959937 7.395317 4.704164 9.158308 6.445279 5.089289 3.450479 2.173452 3.917655 1.095615 3.438596 2.179412 11.409676 10.678884 9.099658 11.983642 11.942971 10.633047 11.628398 10.451511 10.342192 8.093789 9.001832 11.404261 7.328897 11.249728 7.079088 9.307353 7.013008 4.539376 2.484823 5.011035 0.000000 6.422478 8.499433 7.434300 6.236828 4.901501 7.753746 6.641431 8.745544 5.858338 6.742772 8.153967 6.780761 6.615427 4.680592 6.410637 4.382306 7.318955 4.693660 5.368808 7.114709 5.955581 3.448789 3.917329 2.170701 3.438241 1.095657 2.181265 8.408849 7.300682 6.124606 9.217391 9.603645 8.366120 9.173036 7.768509 8.353228 6.457272 7.857974 7.587289 4.323827 7.267728 3.729983 5.570202 8.082072 6.145343 5.012764 2.506439 4.347301 0.000000 8.234381 9.557175 9.519012 7.506300 6.152401 9.994680 8.983311 10.876820 8.299971 8.622239 10.226907 8.389310 9.111239 7.062959 8.861058 6.732995 8.294808 5.432105 7.724860 7.679772 6.331988 3.944825 3.443348 3.443074 2.181283 2.183834 1.095527 10.726503 9.680831 8.350174 11.418498 11.682746 10.360912 11.291212 9.921348 10.247513 8.129009 9.377484 10.095205 6.556331 9.690940 5.909838 7.774669 8.469436 6.107666 4.337536 4.350782 2.514043 2.517034 0.000000 C22H23N3O2 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 0 0 338.2542999999998 AuxInfo=1/0/N:8,11,19,27,15,16,25,26,13,14,23,24,21,20,7,12,6,9,22,18,17,10,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1,27.1/rA:50O1O1NNN2CCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s7;s1s3;s3;s4s10;s9;s9;s13;s14;s2s4;s5;s15s16;s17;s18s20;s18;s22;s22;s23;s24;s25s26;s6;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;s13;s14;s15;s16;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2324554 0.1424085 0.0981865 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 111321 LenC2= 18449 LenP2D= 56475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 9.25D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 307 307 307 307 307 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1164.77307001069 -1164.78699054931 -0.013920538616 -1164.85844806569 -0.071457516383 -1163.05051582781 1.807932237884 -1165.16624428897 -2.115728461159 -1165.07164220901 0.094602079953 -1165.21420327861 -0.142561069595 -1165.29448722247 -0.080283943864 -1165.30439110937 -0.009903886899 -1165.30614578870 -0.001754679331 -1165.30619046632 -0.000044677622 -1165.30620476031 -0.000014293985 -1165.30638202328 -0.000177262978 -1165.30639373800 -0.000011714711 -1165.30638467004 0.000009067951 -1165.30639568519 -0.000011015151 -1165.30639615623 -0.000000471030 -1165.30639616555 -0.000000009326 -1165.30639616666 -0.000000001106 -1165.30639616681 -0.000000000156 -1165.30639616678 0.000000000032 -1165.30639617 21 1.159466002564e+03 -7.485497009094e+03 2.774252284226e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322534 IEndB= 322534 NGot= 939524096 MDV= 939318375 LenX= 939318375 LenY= 939218078 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523276 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= 730000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 6.80D+02 1.41D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 2.37D+02 3.07D+00. 150 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 8.43D-01 7.57D-02. 150 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 5.29D-04 1.65D-03. 101 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 1.28D-07 3.31D-05. 11 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 1.53D-11 2.06D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 3.79D-15 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.26D-14 Solved reduced A of dimension 715 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.981 -22.314 313.180 -8.665 -5.838 168.695 607.028 -47.118 603.930 -40.298 -12.213 316.127 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10066.500S Sun Jun 4 00:27:24 2017 -18.73495 -18.73089 -14.08842 -14.05319 -14.03746 -10.00557 -10.00122 -9.96085 -9.94882 -9.94831 -9.93985 -9.93850 -9.93168 -9.92757 -9.91548 -9.91384 -9.91326 -9.91302 -9.91156 -9.90883 -9.90690 -9.90551 -9.90494 -9.90460 -9.89967 -9.89620 -9.88305 -0.97840 -0.94529 -0.92647 -0.85856 -0.80909 -0.77708 -0.77601 -0.74419 -0.72573 -0.70136 -0.68170 -0.68070 -0.67237 -0.66644 -0.64657 -0.61285 -0.61073 -0.59891 -0.56929 -0.54921 -0.54559 -0.54352 -0.52613 -0.49448 -0.48751 -0.47354 -0.46917 -0.45570 -0.45194 -0.43517 -0.42835 -0.42397 -0.41403 -0.41073 -0.40637 -0.40106 -0.39929 -0.38909 -0.38213 -0.38079 -0.37869 -0.37150 -0.37083 -0.36948 -0.36665 -0.35007 -0.34652 -0.34224 -0.33837 -0.33508 -0.32769 -0.31928 -0.31621 -0.31475 -0.31313 -0.30628 -0.29896 -0.29295 -0.28697 -0.28306 -0.26071 -0.24055 -0.23278 -0.22628 -0.21935 -0.20744 -0.20448 -0.20311 -0.19582 -0.10085 -0.06770 -0.04298 -0.03821 -0.03717 -0.02384 -0.01154 0.05855 0.06561 0.06871 0.07166 0.08299 0.08973 0.09062 0.09348 0.10122 0.10203 0.10641 0.11241 0.11897 0.11971 0.12503 0.12632 0.12990 0.13276 0.13384 0.14201 0.14384 0.14699 0.15224 0.15802 0.16296 0.16496 0.16865 0.17436 0.18220 0.18648 0.19140 0.19243 0.20618 0.20868 0.21257 0.21457 0.21819 0.21994 0.22437 0.23261 0.23777 0.23981 0.24542 0.24821 0.25668 0.25884 0.26368 0.26832 0.27815 0.28144 0.28563 0.29322 0.30015 0.30145 0.30647 0.30983 0.31479 0.32095 0.32612 0.32971 0.33342 0.33615 0.33935 0.34464 0.34816 0.35466 0.35914 0.36020 0.36617 0.36889 0.37049 0.37187 0.38071 0.38439 0.38815 0.39519 0.39666 0.40171 0.40458 0.40645 0.41139 0.41217 0.41724 0.42199 0.42283 0.43267 0.43367 0.43643 0.44079 0.44429 0.45336 0.45524 0.46176 0.47099 0.48083 0.48594 0.49363 0.49543 0.49972 0.50567 0.51635 0.52662 0.54211 0.54857 0.55460 0.55738 0.57356 0.58468 0.59232 0.59766 0.61387 0.61613 0.62009 0.63083 0.63698 0.64526 0.65566 0.65754 0.66735 0.68269 0.70178 0.70466 0.71287 0.72345 0.73738 0.75265 0.77216 0.78952 0.79077 0.81210 0.83503 0.84856 0.86288 0.86420 0.88566 0.88887 0.89993 0.90283 0.91356 0.92222 0.92463 0.94010 0.94611 0.95238 0.95775 0.96333 0.97916 0.98427 0.99750 1.00383 1.01874 1.03615 1.04856 1.05899 1.07196 1.07569 1.09164 1.10535 1.11605 1.12792 1.13077 1.14067 1.14413 1.16070 1.17471 1.18190 1.19105 1.19745 1.21496 1.22282 1.24439 1.27302 1.28298 1.29677 1.32482 1.32880 1.37648 1.42004 1.43842 1.48912 1.49371 1.52068 1.53129 1.57698 1.72126 1.80670 22.26975 22.32741 22.42503 22.43169 22.51299 22.51945 22.53338 22.54400 22.55344 22.57066 22.58570 22.60972 22.61642 22.64372 22.66446 22.67910 22.68981 22.69202 22.69897 22.71478 22.77805 22.79713 31.44865 31.52900 31.54762 41.56828 41.60519 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 49 50 O O 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 H H H H H H H H H -0.281098 -0.279201 -0.142815 -0.198645 -0.026666 -0.036756 -0.596170 -0.695680 0.500699 0.290204 -0.666712 -0.502065 -0.430903 -0.382853 -0.229779 -0.247338 0.222161 0.039436 -0.255070 -0.300314 -0.212934 0.358460 -0.377442 -0.355011 -0.240900 -0.232260 -0.239896 0.210661 0.203933 0.268548 0.207489 0.216007 0.270504 0.236576 0.256656 0.258010 0.264302 0.278221 0.231464 0.258256 0.223609 0.233755 0.227560 0.258759 0.238567 0.224087 0.259607 0.228010 0.233602 0.231360 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 O O 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 -0.281098 -0.279201 -0.142815 -0.198645 -0.026666 0.173905 -0.123689 -0.001680 0.500699 0.290204 0.084531 0.040458 -0.199439 -0.124597 -0.006170 -0.013582 0.222161 0.039436 -0.027510 -0.041556 0.025633 0.358460 -0.153355 -0.095404 -0.012889 0.001342 -0.008536 0.00000 3.85893944e-01 1.10997003e+00 -7.12721354e-01 3.24980532e+02 -2.23141985e+01 3.13179511e+02 -8.66488295e+00 -5.83832001e+00 1.68695043e+02 -9.6630 -0.0004 0.0004 0.0006 3.1283 4.8894 14.9883 19.6045 30.9408 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4888 19.5515 30.8206 34.0093 54.0227 60.5223 67.5710 72.6054 90.5423 103.8838 113.6025 121.3793 148.7971 174.8709 196.8083 213.6094 217.9106 249.3047 275.3501 285.4073 287.0428 315.0011 338.2748 356.5250 390.9022 402.3508 409.9802 419.8312 431.3870 432.9184 460.4240 491.8751 507.7537 530.8738 559.6647 578.3532 590.2506 598.3697 602.4037 610.9163 617.9566 620.2466 697.6038 699.1271 712.4885 726.5527 741.4320 757.5693 778.1898 797.4203 810.5836 839.2555 850.1654 854.6684 865.4983 896.3189 904.3152 921.7990 924.6930 934.8787 943.3376 977.2732 982.3089 984.2617 988.9189 990.6794 998.7721 1004.0619 1020.0192 1027.9249 1034.7205 1051.8217 1077.2920 1085.2900 1085.5095 1098.8638 1110.0807 1115.6560 1132.5100 1146.0485 1171.1786 1173.7386 1177.8591 1187.5738 1190.3012 1195.1352 1209.5510 1219.2324 1270.8915 1281.2585 1298.3968 1310.9709 1316.1493 1318.8061 1324.6441 1332.2515 1341.5579 1380.5527 1381.2315 1381.6477 1400.8015 1405.1175 1421.2512 1433.0186 1439.4114 1453.5918 1461.7398 1473.0038 1474.8556 1484.4361 1484.7204 1489.1026 1491.3048 1493.1723 1564.7109 1587.1633 1590.2778 1603.1902 1612.4770 1613.2603 1646.4158 2971.8363 2987.2718 2998.5747 3001.8278 3018.9325 3052.0076 3078.8795 3080.9359 3089.6997 3110.3842 3112.1959 3116.6026 3120.6662 3126.1738 3133.0244 3134.5101 3142.0018 3146.9312 3153.7464 3159.7804 3162.8153 3177.3535 3184.5358 5.0254 5.4595 4.6034 4.1765 4.4928 5.4194 3.8957 5.4441 4.3956 3.5147 1.5829 2.6766 4.6633 4.3237 3.5002 3.7004 1.1582 2.9954 4.9138 3.7492 6.4582 4.6782 2.9478 2.4695 4.7932 2.8352 2.9202 3.3629 4.7618 3.5842 3.5172 4.0037 3.2452 3.6897 4.0909 3.4160 5.3628 5.4519 5.3324 4.4833 6.2442 6.2355 1.8734 4.7556 2.0024 3.7362 4.3659 2.0081 2.0778 5.5714 3.3392 1.6817 1.2640 3.0049 1.2520 1.6962 2.9270 2.0463 1.5067 1.5175 2.7988 1.4439 1.3340 1.3854 5.3021 5.0439 1.3348 1.3124 2.8876 2.1890 1.7526 2.2570 2.8541 1.5756 1.5943 2.4495 1.4485 1.5529 2.1025 2.1198 1.0695 1.0574 2.2732 1.5664 1.1810 1.2653 1.9151 2.3673 3.2549 1.3287 1.5258 2.0318 1.4012 1.6706 1.5543 1.2850 1.6493 2.0242 5.8650 2.3204 2.4966 1.3940 1.8758 1.5197 2.1155 1.3214 1.0608 3.0200 1.2272 1.4865 1.5165 1.1095 2.0870 1.1714 6.7565 6.1296 5.9335 6.4752 6.0617 6.0466 8.3112 1.0392 1.0390 1.0810 1.0643 1.0577 1.0996 1.0989 1.0989 1.1037 1.0872 1.0995 1.0964 1.0860 1.0849 1.0914 1.0883 1.0959 1.0936 1.0893 1.1013 1.0978 1.0966 1.0977 0.0006 0.0012 0.0026 0.0028 0.0077 0.0117 0.0105 0.0169 0.0212 0.0223 0.0120 0.0232 0.0608 0.0779 0.0799 0.0995 0.0324 0.1097 0.2195 0.1799 0.3135 0.2735 0.1987 0.1849 0.4315 0.2704 0.2892 0.3492 0.5221 0.3958 0.4393 0.5707 0.4929 0.6127 0.7550 0.6732 1.1008 1.1501 1.1401 0.9859 1.4049 1.4134 0.5372 1.3695 0.5989 1.1620 1.4140 0.6790 0.7414 2.0873 1.2927 0.6979 0.5383 1.2932 0.5526 0.8029 1.4103 1.0245 0.7591 0.7814 1.4674 0.8125 0.7584 0.7907 3.0551 2.9166 0.7845 0.7795 1.7701 1.3628 1.1056 1.4712 1.9516 1.0934 1.1068 1.7427 1.0517 1.1388 1.5888 1.6404 0.8643 0.8583 1.8581 1.3015 0.9859 1.0648 1.6508 2.0734 3.0974 1.2851 1.5155 2.0574 1.4301 1.7119 1.6069 1.3437 1.7489 2.2731 6.5925 2.6098 2.8864 1.6216 2.2325 1.8387 2.5824 1.6450 1.3354 3.8607 1.5728 1.9299 1.9696 1.4495 2.7347 1.5388 9.7463 9.0976 8.8412 9.8055 9.2861 9.2719 13.2737 5.4076 5.4627 5.7266 5.6507 5.6797 6.0348 6.1377 6.1455 6.2078 6.1970 6.2745 6.2748 6.2312 6.2469 6.3118 6.2998 6.3746 6.3810 6.3831 6.4787 6.4703 6.5228 6.5590 0.3026 0.1649 0.1449 0.5759 1.1709 1.3652 2.1358 3.7268 1.0160 3.1875 1.7978 1.4505 4.0885 0.7391 2.5193 0.8317 0.3328 1.2724 1.8977 3.8616 0.6461 0.6264 8.1553 3.7783 7.5045 0.0544 0.1121 5.5231 2.7657 1.4716 6.5369 8.0885 9.3764 5.7218 22.5373 3.9317 15.5107 4.3585 12.3510 3.1330 0.5668 1.8452 37.3310 6.6748 44.3589 12.3838 22.3411 35.3579 48.0643 14.7067 2.6611 31.4963 2.6394 6.8230 0.0507 1.7642 26.3132 10.1473 7.5850 0.8261 13.5696 0.4285 0.1060 0.0081 0.2704 0.1064 0.1685 0.5322 16.2242 6.2205 9.5787 6.2710 5.9216 82.1505 2.3470 7.5656 26.2981 30.4308 7.3224 65.0012 0.5963 0.2735 23.8058 4.8230 1.4752 2.9266 10.5412 7.7911 12.5890 0.8059 79.0381 5.1386 10.5203 7.2887 6.2126 3.9903 123.6255 12.5038 3.4097 14.0959 6.1199 27.9504 28.0249 49.7840 15.4175 2.7389 11.2821 9.1219 21.6586 26.4516 2.5083 18.5586 35.3741 12.2182 145.8486 9.9898 7.7638 171.9681 2.7987 10.3981 212.7545 39.1926 28.8750 25.1223 41.3038 27.5753 24.5672 25.7854 12.0914 1.0029 8.4929 11.5174 21.4877 0.0640 4.1118 13.6125 5.0218 41.8082 24.6630 9.2738 23.1095 33.7924 5.4679 5.2264 8 8 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 1 1 1 1 1 1 1 1 1 0.05 -0.04 -0.03 0.01 0.00 0.13 0.01 -0.01 -0.08 -0.01 0.00 0.03 -0.01 0.01 -0.01 0.05 -0.05 -0.09 0.07 -0.08 -0.01 0.09 -0.09 -0.16 0.02 -0.03 0.05 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