Gaussian 09 GINC-KIMIK2068 CBGUSER 000216591 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 332.22499999999974 0 1 AuxInfo=1/0/N:14,24,25,26,13,16,7,8,12,20,19,9,11,18,10,15,21,22,23,17,6,5,1,2,3,4/E:(2,3)(10,11)(17,18)(24,25)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:50O1OOONNCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s5;s9;s7s10;s10;s11;s5;s6s12;s13s15;s1s6;s17;s18;s18;s2s20;s3s19;s4s21s22;s2;s3;s4;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s14;s16;s6;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4572.inp" -scrdir="/scratch/" chk=000216591.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216591 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 16 16 14 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 2 2 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 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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 14 15 16 17 18 18 19 19 20 20 21 22 24 24 24 25 25 25 26 26 26 17 21 24 22 25 23 26 8 9 14 15 17 39 8 11 27 28 29 30 10 31 32 11 12 13 15 33 16 34 35 36 37 16 38 18 19 20 22 40 21 41 23 23 42 43 44 45 46 47 48 49 50 1.2633 1.4014 1.4793 1.4039 1.4681 1.4045 1.4811 1.4803 1.4786 1.4729 1.4234 1.39 1.0222 1.5399 1.5214 1.1079 1.1076 1.1056 1.1219 1.5244 1.125 1.1069 1.4192 1.4145 1.4178 1.4157 1.0929 1.4052 1.0969 1.1053 1.1207 1.1045 1.4221 1.098 1.5065 1.4163 1.413 1.4076 1.0932 1.4148 1.095 1.424 1.4318 1.1008 1.105 1.1018 1.106 1.0998 1.1066 1.1017 1.1007 1.1066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 21 22 23 8 8 9 15 15 17 8 8 8 11 11 27 5 5 5 7 7 29 5 5 5 10 10 31 9 9 11 7 7 10 10 10 15 11 11 16 5 5 5 35 35 36 6 6 12 13 13 15 1 1 6 17 17 19 18 18 22 18 18 21 2 2 20 3 3 19 4 4 21 2 2 2 42 42 43 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 25 26 9 14 14 17 39 39 11 27 28 27 28 28 7 29 30 29 30 30 10 31 32 31 32 32 11 12 12 10 13 13 15 33 33 16 34 34 35 36 37 36 37 37 12 16 16 15 38 38 6 18 18 19 20 20 22 40 40 21 41 41 20 23 23 19 23 23 21 22 22 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 119.2312 117.2369 116.8706 111.8778 113.3889 111.6393 128.7953 114.9351 116.24 111.4503 108.1852 110.1029 109.4563 110.317 107.209 109.3757 108.3752 111.7659 110.0032 109.9084 107.3744 113.2064 111.1595 108.4092 108.0355 109.4955 106.3025 120.9776 118.318 120.6813 120.4995 121.081 118.4181 120.2863 120.8352 118.8783 121.3955 119.2381 119.3664 109.6404 113.3832 109.796 107.75 107.994 108.1172 123.4417 117.233 119.3252 119.8919 120.0376 120.0703 123.2163 121.2813 115.4911 116.3743 124.0141 119.584 120.2879 117.2615 122.4411 120.4649 123.2809 116.197 115.5004 124.0652 120.3722 123.8318 115.5508 120.6167 118.3153 123.0837 118.5087 110.8963 110.9149 104.6466 109.128 110.9756 110.2317 110.987 104.9961 111.3081 109.9343 109.613 109.9168 110.5639 104.8504 110.2137 110.7058 110.3336 110.0504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 21 21 21 25 25 22 22 22 26 26 23 23 23 9 9 9 14 14 14 8 8 8 14 14 14 8 8 8 9 9 9 17 17 39 39 15 15 39 39 11 11 11 27 27 27 28 28 28 8 8 27 27 28 28 5 5 31 31 32 32 9 9 12 12 9 9 11 11 7 7 10 10 10 10 33 33 11 11 34 34 6 6 12 12 1 1 6 6 17 17 20 20 17 17 19 19 18 18 40 40 18 18 41 41 2 2 20 20 3 3 19 19 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 24 24 24 22 22 25 25 25 23 23 26 26 26 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 17 17 17 17 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 20 23 42 43 44 19 23 45 46 47 21 22 48 49 50 7 29 30 7 29 30 10 31 32 10 31 32 35 36 37 35 36 37 12 16 12 16 1 18 1 18 5 29 30 5 29 30 5 29 30 10 13 10 13 10 13 11 12 11 12 11 12 7 13 7 13 15 33 15 33 16 34 16 34 6 16 6 16 15 38 15 38 13 38 13 38 19 20 19 20 22 40 22 40 21 41 21 41 3 23 3 23 2 23 2 23 4 22 4 22 4 21 4 21 139.9924 -42.8766 83.7594 -37.6664 -156.5166 -2.9864 177.2974 -59.0882 -177.8259 63.2908 -126.8071 56.7428 -64.8326 175.8166 57.4181 -66.3854 173.6866 55.5585 166.2683 46.3404 -71.7878 46.7339 -75.08 168.4286 175.0146 53.2008 -63.2907 -175.6535 63.8842 -57.1601 56.8758 -63.5865 175.3692 1.0628 -179.0698 178.9873 -1.1452 3.4571 -177.7487 -174.4447 4.3495 51.2966 170.2201 -71.7571 -69.0851 49.8383 167.8611 174.0526 -67.024 50.9989 -20.5125 159.9252 99.1191 -80.4432 -143.1456 37.292 -14.4922 167.2455 109.0557 -69.2067 -135.5755 46.1622 2.1554 -178.2708 -179.6233 -0.0495 178.6438 -1.2164 0.3761 -179.4841 179.3066 -0.7018 -0.2646 179.727 179.4761 -0.3887 -0.6609 179.4742 0.2507 -179.8822 -179.7409 0.1262 -179.7941 0.3388 0.0791 -179.788 16.0989 -161.9753 -162.7207 19.2051 179.8091 -1.2854 -2.0265 176.879 -179.5536 3.3056 2.4305 -174.7103 178.947 -1.3506 0.0998 179.8023 177.7959 0.5506 -4.8678 177.8868 2.5363 179.1518 179.5348 -3.8498 0.4289 -176.0148 -179.2972 4.2592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 300 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= 20910 NPrTT= 106648 LenC2= 15493 LenP2D= 47173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.22D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00458 0.00574 0.00684 0.00727 0.00782 0.00794 0.00891 0.01127 0.01211 0.01381 0.01409 0.01522 0.01604 0.01635 0.01649 0.01712 0.01765 0.01817 0.01845 0.01853 0.01866 0.01892 0.01900 0.01910 0.01919 0.01924 0.01947 0.01948 0.02071 0.02415 0.02667 0.03209 0.04197 0.04380 0.04576 0.05476 0.06017 0.06646 0.06994 0.07442 0.08348 0.08873 0.09134 0.09237 0.09855 0.09945 0.10022 0.10094 0.10429 0.10526 0.10576 0.11977 0.15268 0.15749 0.15958 0.15990 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16020 0.16031 0.16084 0.16458 0.16848 0.17446 0.19979 0.22451 0.22886 0.23259 0.23541 0.23683 0.24135 0.24303 0.24647 0.24764 0.24946 0.24995 0.25013 0.25041 0.25080 0.25671 0.27776 0.29350 0.29472 0.29680 0.31064 0.31372 0.31439 0.31496 0.32689 0.32824 0.32860 0.32926 0.32963 0.32968 0.33024 0.33039 0.33074 0.33102 0.33192 0.33329 0.33453 0.33574 0.33610 0.33703 0.33741 0.33909 0.34024 0.34177 0.34267 0.34281 0.34460 0.35276 0.35658 0.35970 0.36482 0.37372 0.38597 0.40120 0.40297 0.41826 0.42069 0.42734 0.42868 0.42960 0.43224 0.43703 0.44002 0.44083 0.44263 0.44940 0.45217 0.50792 0.54822 0.57897 0.64792 RFO step: Lambda=-4.81617108D-08. 1 2 0.00069981 0.00000046 0.00000025 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A89 A90 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 2.40596 2.65519 2.79851 2.65292 2.77443 2.65145 2.79950 2.79760 2.79409 2.78375 2.69131 2.63270 1.93142 2.91002 2.87539 2.09362 2.09310 2.08919 2.12020 2.88039 2.12613 2.09145 2.68161 2.67330 2.67912 2.67649 2.06476 2.65567 2.07292 2.08865 2.11774 2.08717 2.68743 2.07485 2.84934 2.67568 2.67201 2.66127 2.06610 2.67113 2.06942 2.69083 2.70462 2.08183 2.09231 2.07973 2.09013 2.07830 2.09114 2.08183 2.07967 2.09031 2.04735 2.04672 2.04356 1.95002 1.97796 1.94871 2.24912 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0.00017 0.00017 0.00018 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00008 -0.00009 -0.00009 -0.00004 -0.00005 -0.00005 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00006 0.00004 0.00003 0.00001 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 -0.00005 -0.00007 -0.00007 -0.00008 -0.00006 -0.00007 0.00008 0.00008 0.00010 0.00009 0.00009 0.00009 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00007 -0.00003 -0.00008 -0.00001 0.00002 0.00001 0.00003 -0.00005 -0.00003 0.00000 0.00002 0.00013 0.00009 0.00012 0.00007 -0.00010 -0.00005 -0.00012 -0.00007 0.00003 0.00009 0.00006 0.00000 0.00001 -0.00002 0.00003 -0.00005 -0.00004 -0.00004 -0.00004 -0.00008 0.00002 0.00001 -0.00001 0.00000 0.00000 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0.00004 -0.00007 -0.00006 0.00001 0.00006 0.00001 -0.00088 -0.00035 0.00098 0.00085 0.00088 0.00014 0.00018 0.00022 0.00023 0.00024 -0.00055 -0.00032 0.00048 0.00048 0.00054 0.00007 0.00008 0.00007 -0.00010 -0.00009 -0.00011 -0.00027 -0.00029 -0.00028 -0.00009 -0.00011 -0.00010 0.00008 0.00008 0.00008 -0.00012 -0.00011 -0.00012 0.00002 -0.00007 0.00002 -0.00006 -0.00007 0.00006 -0.00008 0.00006 0.00010 0.00010 0.00007 0.00009 0.00009 0.00006 0.00008 0.00009 0.00005 -0.00011 -0.00013 -0.00012 -0.00015 -0.00009 -0.00012 0.00029 0.00023 0.00034 0.00028 0.00030 0.00024 -0.00009 -0.00006 -0.00003 0.00000 0.00006 0.00001 0.00000 -0.00005 0.00002 0.00005 0.00000 0.00002 -0.00008 0.00000 -0.00003 0.00005 0.00000 0.00005 -0.00002 0.00002 0.00008 0.00003 0.00000 -0.00004 0.00005 0.00003 -0.00008 -0.00010 0.00018 -0.00002 0.00019 -0.00001 -0.00007 0.00016 -0.00008 0.00015 -0.00018 -0.00023 0.00003 -0.00002 0.00052 0.00002 0.00030 -0.00020 -0.00038 -0.00060 0.00016 -0.00006 -0.00012 0.00011 -0.00008 0.00016 0.00009 0.00014 0.00006 0.00000 0.00001 -0.00003 0.00003 -0.00005 -0.00005 -0.00004 -0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00004 0.00002 -0.00001 -0.00006 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00029 0.00002 0.00009 0.00011 0.00007 0.00004 -0.00003 0.00001 0.00002 -0.00004 -0.00003 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00005 0.00000 -0.00003 -0.00001 0.00003 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00005 0.00006 -0.00001 0.00009 -0.00005 -0.00004 0.00007 -0.00007 -0.00001 -0.00005 -0.00004 0.00008 0.00019 -0.00028 0.00012 -0.00002 0.00006 -0.00004 -0.00018 0.00022 -0.00005 0.00009 0.00018 0.00006 -0.00011 -0.00012 -0.00010 -0.00003 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00005 -0.00006 -0.00008 0.00000 0.00007 0.00001 -0.00151 -0.00100 0.00073 0.00069 0.00068 0.00016 0.00019 0.00020 0.00021 0.00022 -0.00060 -0.00032 0.00065 0.00065 0.00072 0.00009 0.00011 0.00009 -0.00011 -0.00010 -0.00012 -0.00035 -0.00038 -0.00037 -0.00013 -0.00016 -0.00015 0.00009 0.00010 0.00009 -0.00016 -0.00015 -0.00015 0.00001 -0.00007 0.00004 -0.00004 -0.00002 0.00010 -0.00004 0.00007 0.00014 0.00013 0.00010 0.00014 0.00012 0.00010 0.00013 0.00011 0.00009 -0.00015 -0.00020 -0.00019 -0.00023 -0.00015 -0.00019 0.00037 0.00031 0.00043 0.00037 0.00039 0.00033 -0.00010 -0.00006 -0.00004 0.00001 0.00007 0.00003 0.00001 -0.00003 0.00003 0.00005 -0.00001 0.00001 -0.00010 -0.00002 -0.00006 0.00002 0.00000 0.00005 -0.00002 0.00002 0.00009 0.00005 0.00001 -0.00003 0.00005 0.00002 -0.00006 -0.00009 0.00020 -0.00001 0.00022 0.00001 -0.00008 0.00009 -0.00011 0.00006 -0.00019 -0.00021 0.00004 0.00001 0.00047 -0.00001 0.00030 -0.00018 -0.00025 -0.00051 0.00028 0.00002 -0.00023 0.00006 -0.00020 0.00009 2.40605 2.65533 2.79857 2.65292 2.77444 2.65142 2.79953 2.79756 2.79404 2.78371 2.69128 2.63268 1.93144 2.91003 2.87539 2.09362 2.09310 2.08919 2.12020 2.88041 2.12613 2.09146 2.68161 2.67331 2.67913 2.67647 2.06477 2.65567 2.07292 2.08866 2.11774 2.08717 2.68743 2.07485 2.84931 2.67568 2.67204 2.66130 2.06609 2.67107 2.06942 2.69081 2.70464 2.08184 2.09229 2.07975 2.09013 2.07830 2.09114 2.08181 2.07966 2.09032 2.04705 2.04674 2.04365 1.95013 1.97803 1.94874 2.24909 2.00478 2.02881 1.94722 1.88919 1.92047 1.90963 1.92483 1.87052 1.91008 1.89172 1.94981 1.91950 1.91840 1.87382 1.97403 1.93961 1.89291 1.88599 1.91172 1.85588 2.11019 2.06606 2.10655 2.10430 2.11222 2.06662 2.09937 2.10865 2.07516 2.11895 2.08106 2.08318 1.91365 1.97898 1.91605 1.88086 1.88485 1.88686 2.15585 2.04529 2.08204 2.09282 2.09490 2.09547 2.15299 2.11699 2.01303 2.03143 2.16567 2.08563 2.10226 2.04551 2.13524 2.10155 2.15130 2.02964 2.03346 2.14486 2.10312 2.16194 2.01854 2.10270 2.06168 2.15097 2.06889 1.93470 1.91985 1.83065 1.92362 1.93539 1.91775 1.93712 1.83252 1.94264 1.91858 1.91334 1.91832 1.92972 1.82942 1.92108 1.93359 1.92782 1.92007 2.22036 -0.98453 1.05099 -1.08089 3.14086 -0.05019 3.09236 -1.03148 -3.10370 1.10471 -2.21619 0.98805 -1.12581 3.07296 1.00887 -1.16051 3.02926 0.96817 2.90263 0.80921 -1.25187 0.83039 -1.29455 2.95460 3.06615 0.94122 -1.09282 -3.06875 1.11154 -1.00077 0.99366 -1.10923 3.06164 0.02180 -3.12362 3.12757 -0.01785 0.06235 -3.09904 -3.04301 0.07878 0.88454 2.96084 -1.26289 -1.21751 0.85879 2.91825 3.02688 -1.18001 0.87945 -0.34714 2.80471 1.74288 -1.38846 -2.48698 0.66486 -0.26814 2.90311 1.88664 -1.22529 -2.38174 0.78951 0.03961 -3.11197 -3.13233 -0.00073 3.11837 -0.02105 0.00637 -3.13305 3.12717 -0.01441 -0.00438 3.13722 3.13079 -0.00690 -0.01294 3.13256 0.00383 -3.13964 -3.13778 0.00194 -3.13607 0.00740 0.00186 -3.13785 0.28199 -2.82725 -2.84025 0.33369 3.13990 -0.02172 -0.03247 3.08909 -3.13405 0.04901 0.04084 -3.05929 3.12211 -0.02049 0.00160 -3.14099 3.08375 0.00384 -0.09652 3.10676 0.06959 -3.13164 -3.13774 -0.05578 0.00031 -3.07839 -3.14036 0.06413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000010 0.004377 0.000700 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.464254e-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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 14 15 16 17 18 18 19 19 20 20 21 22 24 24 24 25 25 25 26 26 26 17 21 24 22 25 23 26 8 9 14 15 17 39 8 11 27 28 29 30 10 31 32 11 12 13 15 33 16 34 35 36 37 16 38 18 19 20 22 40 21 41 23 23 42 43 44 45 46 47 48 49 50 1.2732 1.4051 1.4809 1.4039 1.4682 1.4031 1.4814 1.4804 1.4786 1.4731 1.4242 1.3932 1.0221 1.5399 1.5216 1.1079 1.1076 1.1056 1.122 1.5242 1.1251 1.1067 1.419 1.4146 1.4177 1.4163 1.0926 1.4053 1.0969 1.1053 1.1207 1.1045 1.4221 1.098 1.5078 1.4159 1.414 1.4083 1.0933 1.4135 1.0951 1.4239 1.4312 1.1017 1.1072 1.1005 1.106 1.0998 1.1066 1.1017 1.1005 1.1061 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A89 A90 21 22 23 8 8 9 15 15 17 8 8 8 11 11 27 5 5 5 7 7 29 5 5 5 10 10 31 9 9 11 7 7 10 10 10 15 11 11 16 5 5 5 35 35 36 6 6 12 13 13 15 1 1 6 17 17 19 18 18 22 18 18 21 2 2 20 3 3 19 4 4 21 2 2 2 42 42 43 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 25 26 9 14 14 17 39 39 11 27 28 27 28 28 7 29 30 29 30 30 10 31 32 31 32 32 11 12 12 10 13 13 15 33 33 16 34 34 35 36 37 36 37 37 12 16 16 15 38 38 6 18 18 19 20 20 22 40 40 21 41 41 20 23 23 19 23 23 21 22 22 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 117.3044 117.2684 117.0875 111.7279 113.3287 111.6526 128.8652 114.8647 116.2412 111.5695 108.2441 110.034 109.4119 110.2843 107.1723 109.4395 108.3881 111.7131 109.9796 109.9181 107.3625 113.1016 111.1289 108.4567 108.0605 109.5346 106.3354 120.9028 118.3787 120.6963 120.5688 121.02 118.4087 120.2856 120.816 118.8983 121.4067 119.2361 119.3572 109.6432 113.3865 109.7809 107.7665 107.9943 108.1097 123.5236 117.1851 119.2909 119.9103 120.0285 120.0611 123.3605 121.2912 115.3382 116.3873 124.0868 119.5004 120.4464 117.2027 122.3407 120.4129 123.2626 116.2852 116.4978 122.9076 120.493 123.8714 115.6501 120.4785 118.136 123.2284 118.542 110.8444 109.9894 104.885 110.2217 110.8965 109.8844 110.9905 104.9969 111.3033 109.926 109.6254 109.9122 110.5619 104.8215 110.0744 110.7863 110.4521 110.0114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 24 24 21 21 21 25 25 22 22 22 26 26 23 23 23 9 9 9 14 14 14 8 8 8 14 14 14 8 8 8 9 9 9 17 17 39 39 15 15 39 39 11 11 11 27 27 27 28 28 28 8 8 27 27 28 28 5 5 31 31 32 32 9 9 12 12 9 9 11 11 7 7 10 10 10 10 33 33 11 11 34 34 6 6 12 12 1 1 6 6 17 17 20 20 17 17 19 19 18 18 40 40 18 18 41 41 2 2 20 20 3 3 19 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 21 21 24 24 24 22 22 25 25 25 23 23 26 26 26 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 17 17 17 17 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 20 23 42 43 44 19 23 45 46 47 21 22 48 49 50 7 29 30 7 29 30 10 31 32 10 31 32 35 36 37 35 36 37 12 16 12 16 1 18 1 18 5 29 30 5 29 30 5 29 30 10 13 10 13 10 13 11 12 11 12 11 12 7 13 7 13 15 33 15 33 16 34 16 34 6 16 6 16 15 38 15 38 13 38 13 38 19 20 19 20 22 40 22 40 21 41 21 41 3 23 3 23 2 23 2 23 4 22 4 22 4 21 4 127.3035 -56.352 60.1757 -61.97 179.919 -2.8846 177.1686 -59.1112 -177.8414 63.2829 -126.9437 56.6294 -64.5414 176.0302 57.7632 -66.4979 173.5577 55.4672 166.3147 46.3703 -71.7201 47.5978 -74.1504 169.3071 175.6851 53.9369 -62.6056 -175.8316 63.6808 -57.3452 56.9416 -63.546 175.428 1.2482 -178.9666 179.1946 -1.0202 3.5734 -177.5676 -174.3493 4.5098 50.6723 169.6362 -72.3641 -69.7659 49.1979 167.1977 173.42 -67.6161 50.3837 -19.8806 160.7095 99.8705 -79.5394 -142.4851 38.105 -15.3846 166.3181 108.0717 -70.2256 -136.4861 45.2166 2.2752 -178.2998 -179.467 -0.042 178.6655 -1.2076 0.3645 -179.5085 179.1719 -0.8285 -0.2505 179.7492 179.3865 -0.3944 -0.738 179.4811 0.2191 -179.8907 -179.7805 0.1097 -179.6886 0.4212 0.1061 -179.7841 16.1543 -161.9909 -162.7306 19.1242 179.8918 -1.244 -1.8731 176.9911 -179.5629 2.803 2.3462 -175.2879 178.8942 -1.1615 0.0898 -179.9659 176.659 0.2203 -5.5473 178.014 4.0017 -179.4005 -179.795 -3.1972 0.0309 -176.3822 -179.9177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.22499999999974 AuxInfo=1/0/N:14,24,25,26,13,16,7,8,12,20,19,9,11,18,10,15,21,22,23,17,6,5,1,2,3,4/E:(2,3)(10,11)(17,18)(24,25)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:50O1OOONNCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s5;s9;s7s10;s10;s11;s5;s6s12;s13s15;s1s6;s17;s18;s18;s2s20;s3s19;s4s21s22;s2;s3;s4;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s14;s16;s6;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.060244 0.000000 5.141788 4.892487 0.000000 6.472821 2.876564 2.805409 0.000000 6.339852 11.303891 11.476891 12.569823 0.000000 2.334989 5.124614 6.152182 6.517878 6.257772 0.000000 6.760473 10.594875 11.720071 12.309583 2.464769 5.795787 0.000000 7.024374 11.554543 12.100749 13.007127 1.480326 6.535443 1.539875 0.000000 4.896468 10.098991 10.021632 11.201682 1.478598 5.024025 2.976343 2.451293 0.000000 4.265871 8.852300 9.331885 10.198797 2.507260 3.780518 2.553491 2.851904 1.524392 0.000000 5.343690 9.125711 10.229601 10.789635 2.859497 4.274586 1.521397 2.529689 2.562185 1.419167 0.000000 2.904602 7.591589 7.928406 8.807695 3.796794 2.500239 3.856639 4.251552 2.523939 1.414498 2.462406 0.000000 5.361019 8.172696 9.858288 10.076784 4.273167 3.723355 2.559661 3.837963 3.847949 2.437055 1.417782 2.815821 0.000000 7.187769 12.515558 12.257435 13.583952 1.472906 7.460085 3.793209 2.468179 2.441703 3.812662 4.311429 4.960615 5.728633 0.000000 2.975069 6.435551 7.468638 7.941123 4.954543 1.423371 4.373988 5.141416 3.834979 2.454561 2.852630 1.415711 2.447211 6.235648 0.000000 4.373286 6.793834 8.556168 8.676980 5.139991 2.429171 3.857178 4.967255 4.349367 2.825636 2.461816 2.449211 1.405230 6.552825 1.422090 0.000000 1.263335 4.959309 4.964383 5.759877 6.817761 1.390034 6.791048 7.313448 5.445276 4.486929 5.289734 3.076096 4.973344 7.846880 2.537211 3.766330 0.000000 2.417061 3.693180 3.760103 4.254947 8.317244 2.450383 8.185096 8.786391 6.950785 5.963332 6.668095 4.561503 6.170912 9.347325 3.831570 4.843870 1.506541 0.000000 2.817228 4.228123 2.480481 3.768512 9.118152 3.701261 9.254658 9.692707 7.685312 6.895358 7.758669 5.484081 7.400424 10.001520 4.994537 6.122001 2.484221 1.416312 0.000000 3.696245 2.381765 4.225599 3.729313 9.100830 2.924492 8.645699 9.449632 7.827610 6.668405 7.134738 5.338383 6.388833 10.248512 4.319578 4.995606 2.578325 1.412978 2.445086 0.000000 4.860551 1.401385 3.703264 2.428438 10.505643 4.327289 10.046714 10.859519 9.215523 8.078343 8.538170 6.737566 7.747252 11.632374 5.726847 6.346712 3.864113 2.454667 2.830045 1.414827 0.000000 4.219667 3.770538 1.403944 2.493549 10.512946 4.881604 10.570719 11.065703 9.086775 8.260148 9.061452 6.846646 8.597922 11.406585 6.247119 7.264426 3.794037 2.449098 1.407571 2.824161 2.454346 0.000000 5.090477 2.495401 2.398964 1.404454 11.167057 5.150463 10.945787 11.615319 9.797354 8.802324 9.424661 7.407574 8.764859 12.181859 6.572508 7.374724 4.355597 2.851237 2.466582 2.463057 1.423953 1.431776 0.000000 7.197939 1.479329 5.289759 2.831904 12.536201 6.451769 11.883729 12.854380 11.338988 10.129878 10.426190 8.864278 9.486773 13.728071 7.756086 8.127676 6.184632 4.859135 5.166851 3.645742 2.485365 4.431573 3.059526 0.000000 4.956043 6.194044 1.468067 4.272748 11.141644 6.457351 11.671384 11.866181 9.670930 9.190222 10.235191 7.835459 10.060719 11.766693 7.631689 8.856020 5.140298 4.278933 2.863469 5.114332 4.903659 2.452116 3.741011 6.676136 0.000000 7.195268 4.028042 2.925382 1.481095 13.355929 7.362574 13.118549 13.747167 11.951899 10.989325 11.603045 9.599666 10.908368 14.323845 8.770228 9.518592 6.567965 5.114136 4.418284 4.777340 3.586099 3.098351 2.458958 4.056263 4.276576 0.000000 7.246563 10.868633 12.205634 12.697868 2.767229 6.243659 1.107893 2.159515 3.486186 3.131629 2.159847 4.380569 3.003527 4.030338 4.851793 4.283876 7.250103 8.613944 9.730233 8.993807 10.388164 11.027121 11.346139 12.085457 12.195439 13.601945 0.000000 7.443341 10.900873 12.257387 12.717125 3.425977 6.262504 1.107553 2.184095 3.930256 3.391696 2.170588 4.578458 2.739514 4.631471 4.874882 4.113034 7.359694 8.692351 9.801815 9.062310 10.434919 11.079907 11.380641 12.225456 12.272061 13.474631 1.783302 0.000000 8.095210 12.576166 13.189608 14.084596 2.108428 7.598441 2.181328 1.105562 3.392453 3.913112 3.479436 5.323387 4.704298 2.606749 6.193339 5.927571 8.393551 9.865303 10.780560 10.502423 11.914488 12.154403 12.693875 13.861428 12.940573 14.842089 2.429310 2.569365 0.000000 7.005050 11.630259 11.971786 12.963776 2.163722 6.581316 2.192352 1.121896 2.709337 3.095879 2.885208 4.366850 4.081792 2.861517 5.239743 5.115393 7.317919 8.777364 9.614127 9.500812 10.889318 10.982713 11.579042 12.984701 11.695499 13.594082 3.087686 2.472933 1.794903 0.000000 4.884037 10.338443 9.877285 11.237257 2.156991 5.253031 3.615556 2.860255 1.124958 2.156658 3.201700 2.866943 4.399884 2.673690 4.176914 4.797766 5.542298 7.030311 7.627741 8.020399 9.373686 9.031710 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11.981642 13.402918 2.118087 7.521452 4.565714 3.415183 2.669178 4.118604 4.854345 5.064430 6.238115 1.105269 6.408396 6.904560 7.752912 9.224095 9.798748 10.175555 11.529117 11.190258 12.015363 13.452763 11.431332 14.197625 4.696479 5.507560 3.622265 3.854883 2.969284 2.451032 4.992290 6.958419 0.000000 7.330734 12.839563 12.314195 13.759286 2.176335 7.721853 4.276413 2.817266 2.784937 4.177016 4.737626 5.245099 6.132775 1.120658 6.538480 6.910152 8.048557 9.545153 10.118110 10.517813 11.883229 11.524682 12.361768 13.948790 11.753256 14.419183 4.743648 4.964638 3.003091 2.759153 2.544732 3.169486 5.290983 6.772721 1.798166 0.000000 8.221684 13.396571 13.326372 14.565142 2.119230 8.347409 4.030528 2.706221 3.397040 4.620262 4.861687 5.864170 6.257144 1.104481 7.065775 7.226363 8.822956 10.323428 11.039722 11.156370 12.551377 12.441671 13.165080 14.425475 12.867297 15.361311 4.083878 4.768022 2.371448 3.235599 3.718969 3.675562 6.081326 6.734212 1.787661 1.801452 0.000000 4.896327 6.180724 8.499517 8.275478 6.204264 2.641832 4.731892 5.951959 5.447145 3.923545 3.453043 3.446601 2.173651 7.632028 2.189130 1.097962 4.031668 4.809099 6.160116 4.660404 5.908388 7.153628 7.056597 7.390859 8.973475 9.137055 5.083922 4.827531 6.864733 6.089750 5.872062 5.909198 4.343233 2.492559 7.994256 7.988547 8.276018 0.000000 3.223269 4.445186 6.219629 6.149855 7.022724 1.022063 6.259954 7.166469 5.878821 4.528144 4.765370 3.375351 3.928338 8.295877 2.072919 2.526403 2.060263 2.531508 3.898455 2.497958 3.840135 4.870388 4.859162 5.710399 6.739493 7.027532 6.669620 6.598480 8.201330 7.224266 6.143207 6.028132 3.742031 4.612085 8.414277 8.572815 9.134609 2.288572 0.000000 2.432506 5.321157 2.786103 4.682692 8.736518 3.965805 9.132264 9.407005 7.275252 6.672310 7.682187 5.296435 7.513574 9.496984 5.078947 6.339755 2.613485 2.148381 1.093333 3.416526 3.919446 2.196816 3.470881 6.197216 2.571592 5.184514 9.650574 9.732674 10.487994 9.296326 7.134964 6.949188 4.602826 8.471968 9.227040 9.530460 10.552571 6.550751 4.398827 0.000000 4.108661 2.542609 5.317877 4.561736 8.793484 2.705707 8.103265 9.053209 7.634291 6.353630 6.627800 5.133414 5.742011 10.035771 3.950249 4.361805 2.879450 2.212931 3.458381 1.095091 2.137326 3.918583 3.427416 3.706224 6.195128 5.661878 8.374378 8.471324 10.065763 9.188353 7.952497 7.599950 5.284485 6.309505 10.026629 10.377395 10.875691 3.885043 2.020951 4.345303 0.000000 7.465755 2.137238 4.847632 2.241393 13.067970 6.983005 12.550804 13.457548 11.829468 10.683744 11.072527 9.372792 10.195194 14.208110 8.336628 8.819113 6.544323 5.127203 5.169904 4.082534 2.770867 4.217817 2.865452 1.101657 6.267534 3.424038 12.771475 12.930094 14.478109 13.577130 12.077293 11.613182 9.254531 10.698029 14.042212 14.529210 15.095256 8.249871 6.418002 6.203304 4.462112 0.000000 6.897014 2.130732 5.518569 3.497625 12.022078 6.226295 11.482086 12.448344 10.879718 9.721634 10.053279 8.488219 9.189230 13.192766 7.461844 7.878450 5.945524 4.748513 5.147084 3.607912 2.773110 4.603887 3.446895 1.107204 6.778491 4.905759 11.574871 11.916790 13.418557 12.698532 11.275556 10.620973 8.445995 9.670907 13.004217 13.630557 14.014845 7.339097 5.682035 6.159522 3.674946 1.811843 0.000000 7.975504 2.059518 6.350875 3.818419 12.968543 6.966044 12.145424 13.216059 11.851262 10.572024 10.734389 9.376921 9.700366 14.219086 8.188786 8.385935 6.884398 5.653258 6.111544 4.334229 3.338428 5.458407 4.077722 1.100543 7.740497 4.913390 12.289159 12.430939 14.186317 13.395470 12.202380 11.735151 9.464647 10.037004 14.146135 14.612036 15.025956 7.655843 6.220956 7.193762 4.263113 1.813764 1.807206 0.000000 4.514864 6.402536 2.131251 4.761049 10.608685 6.236808 11.282291 11.443437 9.161499 8.761438 9.870459 7.428251 9.786032 11.192809 7.340769 8.628645 4.861347 4.169613 2.836008 5.114617 5.079336 2.754689 4.078561 6.849493 1.106047 5.051756 11.743137 11.958440 12.493624 11.360612 9.000250 8.654391 6.600625 10.762507 10.754517 11.214139 12.256301 8.831311 6.627711 2.366239 6.140593 6.515667 6.754128 7.931918 0.000000 6.027420 6.930899 2.049562 4.685190 12.168799 7.558270 12.757339 12.922743 10.701031 10.266201 11.328350 8.921868 11.163485 12.745257 8.735819 9.956955 6.240959 5.349075 3.937810 6.099241 5.731253 3.328012 4.447971 7.299388 1.099791 4.459779 13.287564 13.357076 13.991577 12.743437 10.440347 10.270414 8.137346 12.099480 12.353179 12.677810 13.826984 10.058114 7.817153 3.665059 7.187473 6.732460 7.414787 8.330387 1.806103 0.000000 4.635647 6.489911 2.135539 4.812788 10.685958 6.173938 11.207771 11.350110 9.207928 8.751157 9.795572 7.431708 9.656360 11.293573 7.273606 8.495384 4.893259 4.218118 2.859840 5.200009 5.167554 2.789333 4.131395 7.202967 1.106584 4.684095 11.814492 11.758787 12.429724 11.099975 8.874737 8.888525 6.677282 10.596753 10.998305 11.168529 12.383865 8.653757 6.501052 2.356726 6.252005 6.858089 7.361365 8.208403 1.808323 1.806390 0.000000 7.032311 4.802981 2.264218 2.134169 13.306000 7.536450 13.256517 13.781436 11.870807 11.019167 11.744965 9.618490 11.164741 14.190369 8.923879 9.797848 6.583439 5.198115 4.236352 5.150605 4.124551 2.906619 2.793378 5.057740 3.442531 1.101656 13.765501 13.662243 14.880522 13.613530 11.733066 11.647659 9.168206 11.890461 13.986916 14.206862 15.228235 9.516474 7.328855 4.798749 6.136304 4.283166 5.617710 5.865368 4.310162 3.464936 3.873488 0.000000 8.251365 4.477700 3.830264 2.059096 14.408094 8.353250 14.125356 14.806704 13.019751 12.029838 12.608309 10.641251 11.864823 15.398953 9.769968 10.465173 7.594498 6.113305 5.457218 5.646316 4.343221 4.101222 3.333596 4.376590 5.151246 1.100515 14.569616 14.471918 15.894447 14.693235 12.977495 12.832527 10.321149 12.478273 15.232600 15.487994 16.399096 10.014442 7.951176 6.225312 6.450458 3.432816 5.121358 4.943583 5.897496 5.172388 5.642369 1.812537 0.000000 7.186625 3.941113 3.457661 2.131459 13.178129 7.139009 12.801810 13.469667 11.794587 10.771173 11.301480 9.415267 10.545309 14.189894 8.515356 9.167353 6.474573 5.081075 4.534236 4.699378 3.607030 3.398894 2.739580 4.446699 4.730059 1.106146 13.330755 13.077469 14.563358 13.274257 11.681418 11.722588 9.158963 11.144317 14.117775 14.213416 15.190958 8.720068 6.718755 5.308004 5.509371 3.844204 5.277042 5.027186 5.564966 5.011590 4.890711 1.813509 1.807719 0.000000 0.4836348 0.0674453 0.0605173 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= 286 286 286 286 286 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 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= 20910 NPrTT= 106648 LenC2= 15501 LenP2D= 47167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.18D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 286 286 286 286 286 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1184.96355330553 -1184.92472174143 0.038831564096 -1185.19934180744 -0.274620066009 -1185.23709654070 -0.037754733259 -1185.35526683690 -0.118170296205 -1185.36141043719 -0.006143600284 -1185.36260114154 -0.001190704351 -1185.36285520176 -0.000254060226 -1185.36287394631 -0.000018744548 -1185.36292005164 -0.000046105327 -1185.36293368781 -0.000013636175 -1185.36292929766 0.000004390151 -1185.36293450197 -0.000005204308 -1185.36293464850 -0.000000146531 -1185.36293465427 -0.000000005768 -1185.36293465443 -0.000000000158 -1185.36293465449 -0.000000000059 -1185.36293465450 -0.000000000008 -1185.36293465 18 1.179667695517e+03 -7.144757810912e+03 2.590055482147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.44976507e-01 7.01237247e-01 9.32459051e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 7 7 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 1 -0.004825587 0.000739140 -0.011378339 -0.000258949 -0.000505497 0.000042281 0.000057891 0.000025152 -0.000086481 0.000066991 0.000025190 -0.000019702 0.000002474 -0.000028122 0.000025491 -0.000213100 -0.000141914 0.003414190 -0.000006066 -0.000032569 -0.000015548 0.000013907 0.000016045 -0.000024994 -0.000002674 -0.000017455 0.000022407 -0.000199975 -0.000012340 0.000153957 -0.000004799 0.000054537 -0.000114095 -0.000351312 -0.000058056 -0.000442304 -0.000076982 -0.000040764 -0.000031891 0.000010698 -0.000023882 0.000006720 0.000034388 0.000011983 0.000281217 0.000004484 0.000004639 0.000043824 0.004720082 -0.000499571 0.007115790 0.001369807 -0.000070934 0.000762337 -0.000166087 -0.000079381 0.000239372 -0.000075348 0.000082092 -0.000313009 0.000374980 0.000365894 -0.000093854 0.000075688 -0.000041943 0.000134346 -0.000126978 0.000035075 0.000028568 0.000106847 0.000167563 0.000037246 0.000039902 -0.000003923 0.000012792 -0.000018964 -0.000022951 0.000004810 -0.000026136 0.000011584 0.000050172 0.000008115 0.000045186 -0.000020100 -0.000002863 -0.000027378 -0.000014678 -0.000022035 0.000006191 0.000015158 -0.000028104 0.000030097 0.000039943 0.000009394 0.000030442 -0.000033934 -0.000210249 -0.000016324 0.000214126 -0.000012028 0.000003917 0.000001414 0.000004048 -0.000004309 -0.000002061 -0.000005439 0.000003340 -0.000000377 -0.000004244 -0.000007172 0.000001015 0.000000972 0.000004125 -0.000040622 -0.000211682 -0.000038916 0.000023122 0.000019547 0.000004252 -0.000001162 -0.000048637 0.000026849 0.000002480 -0.000005409 -0.000016088 -0.000194212 -0.000095057 -0.000137146 0.000110361 0.000087649 0.000132403 0.000077041 -0.000002452 -0.000011121 -0.000005189 -0.000002053 -0.000004124 -0.000004420 -0.000000267 0.000006391 -0.000008568 -0.000000502 -0.000000926 -0.000012679 0.000001295 0.000003696 0.000003746 -0.000005183 0.000007018 -0.000005709 0.011378339 0.001271023 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1185.36354550695 -1185.36355839405 -0.000012887093 -1185.36355795565 0.000000438395 -1185.36355856095 -0.000000605298 -1185.36355858510 -0.000000024153 -1185.36355860044 -0.000000015339 -1185.36355860128 -0.000000000840 -1185.36355860137 -0.000000000085 -1185.36355860136 0.000000000010 -1185.36355860 9 1.179624403115e+03 -7.142575253418e+03 2.588975632440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802641 -18.788262 -18.780657 -18.733034 -14.040006 -13.984566 -10.004423 -9.974737 -9.968800 -9.967895 -9.956217 -9.947833 -9.941234 -9.934840 -9.925281 -9.916748 -9.915202 -9.912913 -9.908427 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0.919242 0.923348 0.934938 0.941397 0.956063 0.965009 0.975088 0.978840 0.986860 0.996854 1.014540 1.026018 1.036977 1.038669 1.043652 1.057948 1.074859 1.077479 1.086806 1.088507 1.106256 1.112502 1.117360 1.119530 1.138522 1.143322 1.156483 1.163883 1.169736 1.179209 1.187212 1.194062 1.198637 1.215904 1.220647 1.240107 1.250801 1.269076 1.308355 1.357164 1.376444 1.417133 1.438373 1.465810 1.487963 1.574942 1.723116 1.738267 1.745517 1.802680 22.275141 22.344591 22.508135 22.514521 22.524394 22.528079 22.543355 22.573808 22.580026 22.592778 22.601398 22.616698 22.642794 22.677537 22.687535 22.710261 22.718334 22.747133 22.793958 22.816580 31.515695 31.543427 41.540027 41.553845 41.567837 41.573900 29.116486 29.117291 29.117393 29.117447 22.044328 22.049408 15.956638 15.955404 15.955332 15.955778 15.958241 15.956512 15.958552 15.958486 15.953271 15.956918 15.958461 15.953249 15.952600 15.957522 15.953742 15.954432 15.954365 15.954588 15.956269 15.952860 2.469395 2.521933 2.592420 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2.699180 2.719837 2.844944 2.694065 2.842398 2.715653 2.696117 2.796256 2.710590 2.802287 2.836509 2.728520 2.747637 2.793951 2.835006 2.891561 2.969417 2.822774 3.104434 2.838849 3.160713 2.871191 2.924833 3.610355 3.080187 3.164261 3.729226 5.356666 5.153176 5.387766 5.439823 57.408768 57.409009 57.391458 57.405429 57.394635 57.392036 57.401411 57.404973 57.408588 57.404687 57.405723 57.402643 57.399135 57.391386 57.395409 57.398763 57.393423 57.396591 57.385182 57.387806 80.071656 80.072604 105.842708 105.841745 105.842015 105.842456 1.179624403115D+03 PT13776.700S 2017-12-11T15:31:17.000+01:00 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 O O N N 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 H -0.275841 -0.293883 -0.287741 -0.294854 -0.082932 -0.483705 -0.521980 -0.395743 -0.490235 0.301091 0.284884 -0.521613 -0.384225 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3516 1.5982 0.0920 2.0951 -124.4061 -152.9982 -139.1138 1.1652 -7.0004 -7.4375 14.4332 -14.1589 -0.2744 1.1652 -7.0004 -7.4375 30.1244 11.7283 11.0826 66.3863 60.5451 -3.5832 26.2600 12.0022 12.2459 -36.0807 -17281.1404 -609.0076 -2286.0719 -273.0034 480.8077 -440.4310 273.9026 129.1268 209.3697 -3251.6454 -3344.3007 -501.1558 -79.1261 152.1034 -73.1012 0 -1185.3635586 4.617E-9 1.671E-5 10.7307587,-10.5267659,-0.2039928,0.866304,-5.2046283,-5.5296153 C01 [X(C20H24N2O4)] 0.5317542 0.6287703 0.0361916 @ -0.000048835 -0.000007934 -0.000060341 0.000016676 0.000003581 0.000031526 -0.000007772 -0.000005240 -0.000009675 -0.000019137 -0.000000398 0.000039751 0.000000371 0.000024933 -0.000002835 -0.000014113 -0.000007503 -0.000036231 0.000002236 -0.000000460 0.000005261 0.000004876 -0.000014761 -0.000017422 -0.000017577 -0.000011228 0.000001895 -0.000000602 0.000002836 0.000007011 -0.000001742 -0.000001309 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0.000001348 -0.000000386 0.000005306 0.000001140 0.000007996 -0.000002355 -0.000003802 0.000004868 -0.000006064 0.000000809 -0.000006210 0.000010814 -0.000011009 0.000014741 0.000016331 0.000005586 0.000011656 0.000014475 -0.000004527 0.000008955 0.000000150 -0.000003572 0.000002728 0.000001125 -0.000002970 0.000000613 0.000001303 -0.000001905 -0.000004047 0.000003441 -0.000002144 0.000006573 -0.000004521 -0.000004962 -0.000000463 -0.000002370 -0.000003170 0.000005221 332.22499999999974 AuxInfo=1/0/N:14,24,25,26,13,16,7,8,12,20,19,9,11,18,10,15,21,22,23,17,6,5,1,2,3,4/E:(2,3)(10,11)(17,18)(24,25)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:50O1OOONNCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s5;s9;s7s10;s10;s11;s5;s6s12;s13s15;s1s6;s17;s18;s18;s2s20;s3s19;s4s21s22;s2;s3;s4;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s14;s16;s6;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000216591 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H24N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.22499999999974 0 1 AuxInfo=1/0/N:14,24,25,26,13,16,7,8,12,20,19,9,11,18,10,15,21,22,23,17,6,5,1,2,3,4/E:(2,3)(10,11)(17,18)(24,25)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:50O1OOONNCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s5;s9;s7s10;s10;s11;s5;s6s12;s13s15;s1s6;s17;s18;s18;s2s20;s3s19;s4s21s22;s2;s3;s4;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s14;s16;s6;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5757.inp" -scrdir="/scratch/" chk=000216591-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216591 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 16 16 14 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 2 2 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 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| 0.000163 0.000038 0.091902 0.024463 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.611173e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2188.6116709728 308 720 308 95 95 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 0 332.22499999999974 AuxInfo=1/0/N:14,24,25,26,13,16,7,8,12,20,19,9,11,18,10,15,21,22,23,17,6,5,1,2,3,4/E:(2,3)(10,11)(17,18)(24,25)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:50O1OOONNCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s5;s9;s7s10;s10;s11;s5;s6s12;s13s15;s1s6;s17;s18;s18;s2s20;s3s19;s4s21s22;s2;s3;s4;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s14;s16;s6;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.085526 0.000000 5.145400 4.884008 0.000000 6.478629 2.850760 2.809285 0.000000 6.347611 11.319788 11.489930 12.570790 0.000000 2.347911 5.143339 6.155790 6.518572 6.256619 0.000000 6.773539 10.612464 11.730493 12.310867 2.465857 5.797367 0.000000 7.039131 11.577617 12.120006 13.017363 1.480429 6.541870 1.539915 0.000000 4.907276 10.121887 10.038549 11.209696 1.478567 5.027073 2.976165 2.449182 0.000000 4.277636 8.873211 9.343654 10.203081 2.505592 3.782496 2.554441 2.854029 1.524239 0.000000 5.356390 9.144407 10.238532 10.791125 2.857589 4.276035 1.521593 2.531676 2.561000 1.419047 0.000000 2.916804 7.613344 7.939393 8.812622 3.794531 2.502465 3.857570 4.255031 2.524732 1.414649 2.462617 0.000000 5.374138 8.189161 9.863328 10.075553 4.270482 3.723936 2.559016 3.841148 3.846990 2.436786 1.417727 2.815868 0.000000 7.196070 12.533771 12.276444 13.589772 1.473098 7.461460 3.793759 2.467573 2.442028 3.812312 4.310472 4.960238 5.727352 0.000000 2.988067 6.455078 7.474470 7.942501 4.952285 1.424180 4.374873 5.146272 3.836087 2.455225 2.853338 1.416337 2.447546 6.235516 0.000000 4.386269 6.810659 8.559405 8.675485 5.137036 2.429275 3.856966 4.971444 4.349217 2.825601 2.461980 2.449355 1.405319 6.551777 1.422126 0.000000 1.273179 4.977033 4.966246 5.760283 6.821218 1.393166 6.797200 7.324064 5.452892 4.493104 5.295338 3.082186 4.977762 7.852792 2.541502 3.769925 0.000000 2.426646 3.704886 3.761831 4.254025 8.320659 2.452012 8.189629 8.797115 6.959494 5.969307 6.672249 4.567715 6.172831 9.354204 3.834527 4.844879 1.507806 0.000000 2.823536 4.229866 2.481500 3.767380 9.128374 3.703428 9.263334 9.709068 7.699839 6.905508 7.766145 5.493808 7.404316 10.016625 4.999161 6.124083 2.485147 1.415912 0.000000 3.707961 2.396750 4.227570 3.726162 9.098930 2.925767 8.645800 9.455783 7.832708 6.671199 7.135420 5.342222 6.387620 10.249596 4.320915 4.994415 2.581183 1.413964 2.444552 0.000000 4.869150 1.405066 3.704107 2.424976 10.502775 4.327256 10.045313 10.864864 9.219918 8.080063 8.537465 6.740382 7.744477 11.632892 5.726936 6.344093 3.864938 2.453734 2.827231 1.413500 0.000000 4.226528 3.765858 1.403867 2.493569 10.523063 4.885569 10.579538 11.082634 9.101685 8.270747 9.069362 6.857019 8.602418 11.421742 6.252900 7.267537 3.796875 2.451311 1.408285 2.826144 2.454274 0.000000 5.097804 2.485095 2.399739 1.403089 11.170375 5.152885 10.949559 11.626970 9.806961 8.808532 9.428421 7.414255 8.766047 12.189520 6.575784 7.375438 4.357424 2.851849 2.465020 2.463370 1.423927 1.431224 0.000000 7.110419 1.480908 5.329140 2.939405 12.385063 6.348132 11.744676 12.724077 11.207749 9.999798 10.293703 8.742833 9.360413 13.579343 7.639833 8.009592 6.091445 4.787592 5.129029 3.566647 2.465011 4.440488 3.096048 0.000000 4.956251 6.188881 1.468167 4.276524 11.159349 6.460725 11.684807 11.888556 9.690931 9.204137 10.246221 7.847737 10.067267 11.791163 7.638023 8.860018 5.141294 4.280384 2.865292 5.116328 4.904222 2.452548 3.741612 6.695492 0.000000 7.213082 3.996280 2.929071 1.481430 13.377981 7.376870 13.138428 13.778954 11.978594 11.011223 11.621972 9.621134 10.923260 14.352791 8.786736 9.531955 6.580893 5.123917 4.426479 4.782815 3.586753 3.102656 2.460946 4.206029 4.282698 0.000000 7.262407 10.880088 12.214162 12.691335 2.775216 6.242190 1.107895 2.160322 3.496532 3.137250 2.159451 4.383790 2.995595 4.036639 4.850457 4.277474 7.255504 8.615562 9.737364 8.988172 10.380219 11.033034 11.344119 11.919969 12.209587 13.613192 0.000000 7.453832 10.919229 12.265159 12.719638 3.425798 6.263958 1.107620 2.183298 3.924680 3.389473 2.170395 4.577132 2.741989 4.630922 4.875530 4.114836 7.364437 8.696044 9.808026 9.063402 10.434654 11.086961 11.384688 12.102343 12.281177 13.494970 1.782938 0.000000 8.108323 12.595457 13.207362 14.091268 2.108674 7.602399 2.181052 1.105552 3.390994 3.914008 3.479965 5.325117 4.705420 2.606207 6.195934 5.929389 8.402016 9.873431 10.795087 10.504966 11.916089 12.169205 12.702396 13.720027 12.962471 14.871561 2.426090 2.572091 0.000000 7.027572 11.666717 12.003726 12.991351 2.163206 6.599520 2.192563 1.121963 2.705085 3.102743 2.892844 4.378116 4.094187 2.859456 5.255108 5.130628 7.339253 8.800772 9.642504 9.521330 10.909862 11.012875 11.606059 12.889492 11.728357 13.644185 3.087520 2.468402 1.794812 0.000000 4.908175 10.372197 9.912699 11.264328 2.156689 5.265905 3.604088 2.849531 1.125099 2.156959 3.194425 2.876049 4.395078 2.679145 4.184338 4.798744 5.562994 7.053887 7.659130 8.039443 9.393058 9.064072 9.867178 11.524248 9.463668 11.908449 4.328633 4.370113 3.782624 2.652920 0.000000 4.616072 10.040838 9.700214 10.985268 2.108835 5.105699 3.873214 3.388358 1.106750 2.162487 3.360540 2.719552 4.532333 2.698652 4.093585 4.831620 5.313669 6.787257 7.431912 7.725152 9.080168 8.824812 9.593069 11.030557 9.286418 11.805257 4.180783 4.895908 4.203387 3.755579 1.786391 0.000000 2.195010 7.648815 7.336547 8.511415 4.157994 2.740664 4.738821 4.875849 2.728831 2.186027 3.455843 1.092625 3.908407 5.082891 2.166920 3.434589 2.786283 4.280911 4.975555 5.283135 6.624334 6.375517 7.110526 8.727076 7.089655 9.283722 5.249478 5.521989 5.930201 4.944756 2.883457 2.577980 0.000000 6.410475 8.651509 10.717464 10.725550 4.904719 4.593792 2.759539 4.215011 4.732117 3.431209 2.175395 3.912798 1.096942 6.350493 3.438761 2.165572 5.916070 7.005635 8.287108 7.059329 8.359896 9.421014 9.465849 9.809018 11.003661 11.573703 3.050648 2.567532 4.903687 4.486859 5.284167 5.475473 5.005311 0.000000 6.985652 12.482983 11.981643 13.402918 2.118087 7.521452 4.565715 3.415184 2.669179 4.118605 4.854346 5.064431 6.238115 1.105269 6.408395 6.904560 7.752912 9.224095 9.798748 10.175555 11.529118 11.190259 12.015362 13.452763 11.431331 14.197624 4.696480 5.507560 3.622266 3.854884 2.969285 2.451033 4.992290 6.958419 0.000000 7.330734 12.839564 12.314196 13.759286 2.176334 7.721853 4.276412 2.817265 2.784937 4.177016 4.737626 5.245099 6.132775 1.120657 6.538479 6.910151 8.048558 9.545154 10.118110 10.517813 11.883229 11.524682 12.361767 13.948791 11.753257 14.419183 4.743647 4.964637 3.003091 2.759153 2.544732 3.169486 5.290983 6.772721 1.798166 0.000000 8.221684 13.396571 13.326372 14.565141 2.119230 8.347409 4.030527 2.706221 3.397040 4.620262 4.861687 5.864170 6.257144 1.104481 7.065774 7.226362 8.822956 10.323428 11.039722 11.156370 12.551377 12.441671 13.165079 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3.416527 3.919447 2.196816 3.470881 6.197217 2.571592 5.184513 9.650575 9.732675 10.487994 9.296326 7.134964 6.949188 4.602826 8.471968 9.227040 9.530461 10.552571 6.550751 4.398827 0.000000 4.108661 2.542610 5.317877 4.561737 8.793484 2.705707 8.103265 9.053208 7.634290 6.353629 6.627799 5.133414 5.742011 10.035770 3.950249 4.361805 2.879450 2.212931 3.458381 1.095091 2.137326 3.918583 3.427416 3.706224 6.195128 5.661878 8.374377 8.471324 10.065762 9.188353 7.952496 7.599950 5.284485 6.309504 10.026629 10.377395 10.875690 3.885043 2.020951 4.345304 0.000000 7.465754 2.137237 4.847632 2.241394 13.067970 6.983005 12.550803 13.457548 11.829467 10.683743 11.072526 9.372792 10.195194 14.208109 8.336628 8.819113 6.544323 5.127203 5.169904 4.082534 2.770866 4.217817 2.865452 1.101657 6.267534 3.424037 12.771475 12.930094 14.478109 13.577129 12.077292 11.613181 9.254531 10.698028 14.042211 14.529210 15.095256 8.249870 6.418001 6.203304 4.462112 0.000000 6.897014 2.130732 5.518569 3.497626 12.022077 6.226295 11.482086 12.448344 10.879718 9.721634 10.053278 8.488218 9.189230 13.192765 7.461844 7.878451 5.945524 4.748513 5.147085 3.607912 2.773109 4.603887 3.446895 1.107204 6.778492 4.905759 11.574871 11.916790 13.418557 12.698532 11.275555 10.620973 8.445994 9.670906 13.004217 13.630557 14.014845 7.339096 5.682035 6.159522 3.674946 1.811843 0.000000 7.975504 2.059517 6.350874 3.818420 12.968542 6.966044 12.145424 13.216059 11.851262 10.572023 10.734389 9.376921 9.700366 14.219086 8.188786 8.385935 6.884398 5.653258 6.111544 4.334229 3.338427 5.458407 4.077722 1.100543 7.740497 4.913390 12.289159 12.430939 14.186317 13.395469 12.202380 11.735151 9.464646 10.037003 14.146135 14.612036 15.025956 7.655842 6.220956 7.193762 4.263113 1.813764 1.807206 0.000000 4.514864 6.402536 2.131251 4.761049 10.608685 6.236808 11.282291 11.443437 9.161499 8.761437 9.870459 7.428251 9.786032 11.192809 7.340769 8.628645 4.861347 4.169613 2.836008 5.114617 5.079336 2.754689 4.078560 6.849493 1.106046 5.051755 11.743137 11.958439 12.493624 11.360611 9.000250 8.654391 6.600625 10.762506 10.754517 11.214139 12.256300 8.831311 6.627710 2.366238 6.140593 6.515667 6.754127 7.931917 0.000000 6.027421 6.930899 2.049562 4.685189 12.168799 7.558270 12.757340 12.922744 10.701031 10.266201 11.328350 8.921868 11.163486 12.745257 8.735820 9.956955 6.240959 5.349075 3.937810 6.099242 5.731253 3.328012 4.447971 7.299388 1.099791 4.459778 13.287565 13.357077 13.991577 12.743437 10.440347 10.270414 8.137346 12.099480 12.353179 12.677811 13.826984 10.058114 7.817153 3.665059 7.187473 6.732460 7.414787 8.330386 1.806103 0.000000 4.635648 6.489911 2.135539 4.812787 10.685958 6.173938 11.207771 11.350110 9.207928 8.751157 9.795572 7.431708 9.656361 11.293573 7.273606 8.495384 4.893258 4.218119 2.859840 5.200009 5.167555 2.789333 4.131394 7.202967 1.106584 4.684094 11.814492 11.758788 12.429725 11.099975 8.874736 8.888525 6.677282 10.596753 10.998305 11.168530 12.383865 8.653757 6.501051 2.356726 6.252005 6.858088 7.361364 8.208403 1.808323 1.806390 0.000000 7.032311 4.802981 2.264218 2.134169 13.305999 7.536451 13.256517 13.781436 11.870807 11.019167 11.744965 9.618490 11.164741 14.190368 8.923879 9.797848 6.583439 5.198115 4.236351 5.150605 4.124551 2.906618 2.793378 5.057741 3.442532 1.101656 13.765501 13.662243 14.880522 13.613530 11.733066 11.647659 9.168206 11.890460 13.986916 14.206862 15.228235 9.516473 7.328855 4.798749 6.136305 4.283166 5.617710 5.865368 4.310162 3.464935 3.873487 0.000000 8.251365 4.477700 3.830263 2.059096 14.408094 8.353250 14.125356 14.806703 13.019751 12.029837 12.608308 10.641250 11.864824 15.398952 9.769969 10.465173 7.594497 6.113305 5.457217 5.646316 4.343221 4.101221 3.333596 4.376591 5.151246 1.100515 14.569616 14.471918 15.894447 14.693235 12.977494 12.832527 10.321149 12.478273 15.232600 15.487994 16.399096 10.014442 7.951175 6.225312 6.450458 3.432817 5.121359 4.943583 5.897495 5.172387 5.642368 1.812536 0.000000 7.186624 3.941113 3.457661 2.131459 13.178129 7.139009 12.801810 13.469667 11.794586 10.771172 11.301479 9.415266 10.545309 14.189893 8.515356 9.167352 6.474572 5.081074 4.534236 4.699378 3.607030 3.398893 2.739580 4.446699 4.730059 1.106147 13.330754 13.077469 14.563358 13.274256 11.681418 11.722588 9.158962 11.144316 14.117775 14.213416 15.190958 8.720067 6.718755 5.308004 5.509371 3.844204 5.277042 5.027185 5.564966 5.011590 4.890710 1.813509 1.807720 0.000000 C20H24N2O4 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 0 332.22499999999974 AuxInfo=1/0/N:14,24,25,26,13,16,7,8,12,20,19,9,11,18,10,15,21,22,23,17,6,5,1,2,3,4/E:(2,3)(10,11)(17,18)(24,25)/CRV:5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:50O1OOONNCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s5;s9;s7s10;s10;s11;s5;s6s12;s13s15;s1s6;s17;s18;s18;s2s20;s3s19;s4s21s22;s2;s3;s4;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s14;s16;s6;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4836348 0.0674453 0.0605173 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= 20910 NPrTT= 106648 LenC2= 15501 LenP2D= 47167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.18D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 285 286 286 286 286 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1184.96373282526 -1184.91426321263 0.049469612629 -1185.19257094754 -0.278307734916 -1185.22776816385 -0.035197216309 -1185.35524550948 -0.127477345628 -1185.36176359151 -0.006518082033 -1185.36305468214 -0.001291090624 -1185.36331449827 -0.000259816134 -1185.36333408243 -0.000019584155 -1185.36352785866 -0.000193776230 -1185.36354114390 -0.000013285241 -1185.36353563416 0.000005509736 -1185.36354216632 -0.000006532157 -1185.36354238929 -0.000000222974 -1185.36354240159 -0.000000012300 -1185.36354240189 -0.000000000300 -1185.36354240189 0.000000000000 -1185.36354240192 -0.000000000027 -1185.36354240 18 1.179624526762e+03 -7.142575718056e+03 2.588975977920e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 402653184 MDV= 402457547 LenX= 402457547 LenY= 402362242 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= 402652372 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= 610000000 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= 2.02D-14 1.00D-09 XBig12= 8.33D+02 1.81D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 2.35D+02 2.77D+00. 150 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 7.78D-01 7.43D-02. 150 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 3.27D-04 1.09D-03. 96 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 3.42D-08 2.13D-05. 9 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 4.37D-12 2.53D-07. 2 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 2.32D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 707 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 427.161 -6.490 265.364 1.155 5.873 139.391 647.735 -19.454 536.674 -0.124 25.702 229.012 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7664.400S 2017-12-11T16:03:31.000+01:00 -18.80263 -18.78826 -18.78066 -18.73302 -14.04001 -13.98456 -10.00442 -9.97473 -9.96880 -9.96789 -9.95622 -9.94783 -9.94123 -9.93484 -9.92528 -9.91675 -9.91520 -9.91291 -9.90843 -9.90694 -9.90634 -9.90345 -9.90335 -9.89987 -9.89278 -9.89009 -0.98205 -0.96381 -0.94675 -0.94600 -0.86010 -0.83976 -0.78482 -0.76937 -0.71170 -0.69797 -0.69186 -0.69007 -0.65926 -0.65233 -0.63292 -0.62439 -0.61765 -0.59282 -0.56513 -0.55471 -0.55049 -0.54076 -0.51566 -0.50299 -0.48892 -0.46731 -0.46649 -0.45654 -0.43582 -0.43208 -0.42987 -0.42248 -0.41725 -0.40902 -0.40832 -0.39854 -0.39688 -0.39191 -0.38705 -0.38481 -0.38146 -0.37589 -0.37350 -0.37052 -0.36547 -0.35245 -0.35165 -0.34375 -0.34107 -0.33846 -0.33329 -0.32550 -0.31081 -0.30899 -0.30639 -0.30244 -0.28780 -0.28575 -0.28093 -0.27419 -0.25393 -0.24259 -0.23979 -0.21470 -0.20295 -0.20108 -0.19477 -0.18387 -0.15714 -0.07407 -0.03338 -0.03210 -0.02014 0.01272 0.02482 0.04722 0.05533 0.06194 0.07930 0.08692 0.09245 0.09693 0.10246 0.10491 0.11016 0.11455 0.12367 0.12659 0.12960 0.13083 0.14805 0.15053 0.15284 0.15749 0.15835 0.16287 0.16429 0.16616 0.16795 0.16978 0.17268 0.17330 0.17586 0.18101 0.18604 0.18876 0.19450 0.19697 0.20482 0.21060 0.21292 0.22076 0.22414 0.22642 0.23149 0.23733 0.23867 0.24168 0.24556 0.25209 0.25953 0.26050 0.26539 0.26807 0.27170 0.28002 0.28218 0.28977 0.29602 0.29848 0.29998 0.30556 0.31131 0.31954 0.32220 0.32620 0.32964 0.33311 0.33714 0.34228 0.34786 0.35262 0.35568 0.36184 0.36755 0.37144 0.37989 0.38490 0.38750 0.39409 0.39495 0.40296 0.40533 0.40980 0.41873 0.42227 0.42632 0.42763 0.43635 0.43856 0.44473 0.45258 0.45864 0.45938 0.47167 0.47244 0.48986 0.49231 0.51218 0.51728 0.52194 0.53051 0.54174 0.56067 0.56952 0.58270 0.58665 0.59125 0.60712 0.61683 0.61890 0.62814 0.64469 0.64946 0.67506 0.69842 0.71164 0.72240 0.74017 0.74711 0.76233 0.76748 0.77122 0.77862 0.79267 0.80467 0.80917 0.82783 0.84542 0.85390 0.85668 0.86452 0.86696 0.89298 0.90927 0.91398 0.91924 0.92334 0.93493 0.94139 0.95606 0.96501 0.97508 0.97883 0.98686 0.99685 1.01454 1.02602 1.03698 1.03867 1.04365 1.05795 1.07486 1.07749 1.08679 1.08852 1.10623 1.11251 1.11736 1.11955 1.13853 1.14333 1.15645 1.16388 1.16974 1.17920 1.18722 1.19405 1.19864 1.21589 1.22065 1.24008 1.25079 1.26908 1.30832 1.35716 1.37644 1.41714 1.43839 1.46580 1.48798 1.57496 1.72311 1.73827 1.74551 1.80270 22.27514 22.34459 22.50813 22.51452 22.52439 22.52808 22.54336 22.57381 22.58003 22.59278 22.60140 22.61670 22.64280 22.67754 22.68754 22.71027 22.71834 22.74714 22.79396 22.81658 31.51569 31.54344 41.54003 41.55385 41.56784 41.57391 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 O O N N 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 H -0.281353 -0.294491 -0.287261 -0.296566 -0.082795 -0.484074 -0.520935 -0.395335 -0.491312 0.303287 0.283542 -0.523495 -0.381712 -0.622969 0.498112 -0.496043 0.110588 0.358013 -0.539671 -0.519345 0.229657 0.300224 0.057038 -0.523813 -0.533954 -0.515494 0.233929 0.206948 0.215008 0.190458 0.192036 0.240474 0.310477 0.232213 0.224660 0.186438 0.227952 0.220957 0.318254 0.289439 0.234505 0.266877 0.214491 0.227975 0.236065 0.242083 0.227766 0.262397 0.229181 0.219574 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 O O O O N N C C C C C C C C C C C C C C C C C C C C -0.281353 -0.294491 -0.287261 -0.296566 -0.082795 -0.165820 -0.080058 0.010132 -0.058803 0.303287 0.283542 -0.213018 -0.149499 0.016081 0.498112 -0.275086 0.110588 0.358013 -0.250232 -0.284840 0.229657 0.300224 0.057038 0.185531 0.171960 0.195658 0.00000 -5.57196577e-01 9.74251334e-02 -5.99599583e-01 4.27161381e+02 -6.48986019e+00 2.65363694e+02 1.15460839e+00 5.87324497e+00 1.39391484e+02 -7.4591 -2.8650 -0.0007 0.0004 0.0014 3.1522 12.2737 21.6866 40.9062 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 11.3494 21.5181 40.8968 56.3545 67.9273 71.0002 75.3235 81.6654 100.0602 113.2377 121.9286 138.7118 149.8312 161.0084 174.0065 194.0142 197.4205 212.5346 221.3429 228.9721 243.1724 261.8527 277.3782 296.7638 312.9906 318.6308 339.5046 346.3027 360.2889 387.1771 399.9490 412.8330 433.8710 437.1217 477.4320 492.8105 526.9427 550.1198 562.8953 590.9213 599.0289 630.5399 647.0820 659.4001 681.1063 713.8186 733.1020 735.2796 751.8624 768.7644 778.2723 806.1052 819.9887 856.4262 869.1088 893.0659 915.3613 921.1471 932.3259 940.5241 944.7087 952.3365 991.4635 994.0829 995.1319 1048.4441 1066.3793 1067.3144 1092.0336 1109.0720 1109.3176 1110.9913 1113.2740 1118.1549 1147.3201 1151.5515 1153.5031 1160.0379 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