Gaussian 09 GINC-KIMIK2073 CBGUSER 000032482 EM64L-G09RevD.01 30-Apr-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 302.2188999999998 0 1 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,15,16,8,9,6,7,10,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:47OOO1NCC3C3C3C3C3C3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s2s3s5;s6;s7;s8;s9;s4;s2s15;s11;s12;s13s17;s14s18;s4;s4;s21;s22;s11;s12;s13;s14;s15;s15;s1;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30502.inp" -scrdir="/scratch/" chk=000032482.chk nprocshared=4 mem=3GB #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 000032482 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 5 31 10 16 10 15 21 22 6 7 10 8 11 9 12 9 13 14 17 25 18 26 19 27 20 28 16 29 30 32 33 19 34 20 35 36 37 23 38 39 24 40 41 42 43 44 45 46 47 1.4147 0.9724 1.3634 1.4312 1.2235 1.4552 1.4649 1.4648 1.5197 1.5216 1.4972 1.4137 1.386 1.4139 1.386 1.4478 1.3854 1.3855 1.3959 1.0845 1.396 1.0846 1.3979 1.085 1.3978 1.0849 1.5204 1.0971 1.0951 1.0944 1.097 1.4046 1.0868 1.4047 1.0869 1.087 1.087 1.5194 1.0948 1.0972 1.5193 1.0933 1.0973 1.0944 1.0956 1.096 1.0944 1.0951 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 15 15 21 1 1 1 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 2 2 3 6 6 17 7 7 18 8 8 19 9 9 20 4 4 4 16 16 29 2 2 2 15 15 32 11 11 19 12 12 20 13 13 17 14 14 18 4 4 4 23 23 38 4 4 4 24 24 40 21 21 21 42 42 43 22 22 22 45 45 46 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 31 16 21 22 22 6 7 10 7 10 10 8 11 11 9 12 12 9 13 13 8 14 14 3 5 5 17 25 25 18 26 26 19 27 27 20 28 28 16 29 30 29 30 30 15 32 33 32 33 33 19 34 34 20 35 35 17 36 36 18 37 37 23 38 39 38 39 39 24 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 108.565 115.4414 110.7192 110.7239 110.176 111.8742 109.7374 108.1817 101.8651 112.6199 112.5054 110.252 128.53 121.2171 110.1843 128.6116 121.2041 108.8471 120.5969 130.5558 108.8514 120.6003 130.5482 126.4161 109.5262 124.0577 118.1454 121.3184 120.5359 118.1541 121.2759 120.57 118.3385 121.6243 120.0371 118.344 121.6147 120.0413 110.6819 111.9748 110.6529 109.7394 105.6378 107.9251 108.7435 113.6987 106.685 113.0719 108.2069 106.0764 120.7835 119.692 119.5245 120.7846 119.7036 119.5118 120.918 119.6181 119.4639 120.9129 119.6254 119.4617 111.1842 110.5844 111.9192 105.6709 109.5778 107.6573 111.1852 111.2754 112.0151 104.5581 109.898 107.5934 112.5363 111.8454 109.4643 109.1252 106.3792 107.21 112.4414 111.8492 109.5788 108.9479 106.4768 107.2793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 16 16 10 10 10 21 21 21 22 22 22 15 15 15 22 22 22 15 15 15 21 21 21 1 1 7 7 10 10 1 1 6 6 10 10 1 1 6 6 7 7 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 6 6 13 13 6 6 9 9 7 7 8 8 6 6 25 25 7 7 26 26 8 8 27 27 9 9 28 28 4 4 4 29 29 29 30 30 30 11 11 34 34 12 12 35 35 4 4 4 38 38 38 39 39 39 4 4 4 40 40 40 41 41 41 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 5 5 5 10 10 16 16 16 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 6 7 10 3 5 15 32 33 16 29 30 16 29 30 23 38 39 23 38 39 24 40 41 24 40 41 8 11 8 11 8 11 9 12 9 12 9 12 2 3 2 3 2 3 9 13 9 13 17 25 17 25 8 14 8 14 18 26 18 26 7 14 7 14 19 27 19 27 20 28 20 28 19 34 19 34 20 35 20 35 17 36 17 36 18 37 18 37 2 32 33 2 32 33 2 32 33 13 36 13 36 14 37 14 37 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 -48.6218 -160.9203 75.9955 -0.0048 179.9833 -149.9938 -23.0601 93.5089 -178.2275 58.9786 -61.4707 59.2674 -63.5264 176.0243 57.1813 174.246 -65.7289 -179.995 -62.9303 57.0948 -177.1827 -61.065 59.4205 59.9964 176.114 -63.4005 -117.243 62.4223 -0.1006 179.5647 120.6474 -59.6874 118.7761 -61.16 0.1007 -179.8355 -120.7271 59.3367 175.8496 -4.162 -59.9787 120.0098 54.4613 -125.5503 0.0668 179.9403 -179.6269 0.2465 -179.8605 0.3478 -0.2277 179.9806 -0.0672 -179.9815 179.8745 -0.0398 179.974 -0.0168 0.044 -179.9468 0.0003 179.9032 -179.8563 0.0466 -0.103 179.9532 179.7394 -0.2044 -0.0003 179.9888 -179.8936 0.0955 0.076 -179.8346 179.8694 -0.0412 -0.0096 179.9781 179.9813 -0.0311 -0.0473 179.9828 179.8974 -0.0724 0.0346 -179.9939 -179.9547 0.0168 59.2578 -68.0341 174.7747 -176.6585 56.0497 -61.1415 -60.5547 172.1534 54.9622 0.0618 -179.9683 179.9726 -0.0575 -0.0302 179.9982 179.9822 0.0106 -75.4505 47.8147 166.485 164.5264 -72.2084 46.4618 48.796 172.0612 -69.2686 -75.2959 47.6678 166.5013 164.5244 -72.5119 46.3216 49.3032 172.2669 -68.8996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 282 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 16263 LenP2D= 50865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.98D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00076 0.00285 0.00376 0.00608 0.00746 0.00773 0.00912 0.01072 0.01343 0.01496 0.01719 0.01825 0.01906 0.01967 0.02064 0.02066 0.02094 0.02098 0.02102 0.02111 0.02192 0.02203 0.02206 0.02211 0.02213 0.02279 0.02540 0.03428 0.03998 0.04448 0.04675 0.05168 0.05436 0.05482 0.05490 0.05591 0.05609 0.05713 0.05744 0.06015 0.06212 0.06761 0.08022 0.09226 0.09666 0.09818 0.09846 0.11606 0.11735 0.12991 0.13108 0.13723 0.14466 0.15708 0.15852 0.15936 0.15956 0.15984 0.15998 0.16000 0.16001 0.16003 0.16011 0.16018 0.16041 0.16081 0.16178 0.16875 0.18742 0.19566 0.21217 0.21786 0.21990 0.22042 0.22531 0.22684 0.23452 0.23568 0.24395 0.24550 0.24955 0.25594 0.26172 0.28888 0.29230 0.29386 0.30280 0.30896 0.31375 0.32592 0.33076 0.33885 0.33983 0.34062 0.34092 0.34127 0.34169 0.34294 0.34296 0.34357 0.34358 0.34444 0.34672 0.34921 0.35161 0.35171 0.35185 0.35233 0.35399 0.35417 0.35446 0.35536 0.35825 0.36769 0.37346 0.37611 0.38310 0.40261 0.40814 0.42198 0.42812 0.42938 0.43744 0.44318 0.45715 0.45925 0.46251 0.47246 0.47402 0.47735 0.48778 0.52823 0.53052 0.90629 RFO step: Lambda=-7.31451978D-09. 1 2 3 0.00180300 0.00000179 0.00000000 0.00000132 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.75877 1.89062 2.58502 2.82482 2.38048 2.79343 2.81829 2.81784 2.90253 2.90826 2.93688 2.68968 2.64625 2.68957 2.64719 2.79490 2.66452 2.66416 2.68119 2.06937 2.68100 2.07039 2.67641 2.07083 2.67642 2.07082 2.90065 2.12410 2.08393 2.08433 2.08362 2.67712 2.07082 2.67689 2.07049 2.07100 2.07098 2.91092 2.08686 2.12030 2.91026 2.08596 2.11781 2.08775 2.08494 2.08970 2.08766 2.08468 2.08963 1.85830 2.05160 1.96300 1.96872 1.95153 1.95934 1.96667 1.86952 1.78062 1.95712 1.93203 1.92595 2.23867 2.11807 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0.00003 0.00004 -0.00008 -0.00004 -0.00001 0.00006 -0.00011 0.00006 0.00004 -0.00008 -0.00002 0.00007 -0.00003 0.00002 0.00005 0.00183 0.00179 0.00167 0.00061 0.00047 -0.00057 -0.00061 -0.00061 0.00021 0.00026 0.00033 0.00020 0.00025 0.00033 0.00180 0.00184 0.00184 0.00180 0.00184 0.00185 0.00105 0.00109 0.00105 0.00118 0.00121 0.00117 -0.00014 -0.00004 -0.00015 -0.00006 -0.00009 0.00000 0.00026 0.00017 0.00016 0.00006 0.00032 0.00023 -0.00126 -0.00139 -0.00123 -0.00136 -0.00126 -0.00139 0.00010 0.00007 0.00002 -0.00001 -0.00008 -0.00010 0.00002 0.00000 -0.00010 -0.00012 -0.00002 -0.00003 0.00014 0.00014 0.00004 0.00004 0.00000 0.00001 0.00003 0.00005 0.00000 0.00007 -0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00001 -0.00006 -0.00005 0.00001 0.00002 0.00001 0.00002 0.00020 0.00019 0.00026 0.00013 0.00012 0.00019 0.00012 0.00010 0.00018 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00145 0.00128 0.00137 0.00141 0.00123 0.00132 0.00137 0.00120 0.00129 0.00100 0.00089 0.00098 0.00094 0.00083 0.00092 0.00100 0.00088 0.00098 2.75871 1.89061 2.58503 2.82479 2.38045 2.79345 2.81827 2.81788 2.90257 2.90820 2.93696 2.68969 2.64625 2.68957 2.64719 2.79490 2.66451 2.66417 2.68118 2.06938 2.68100 2.07039 2.67642 2.07083 2.67642 2.07082 2.90061 2.12409 2.08396 2.08434 2.08362 2.67712 2.07082 2.67689 2.07049 2.07100 2.07098 2.91089 2.08686 2.12029 2.91025 2.08598 2.11779 2.08774 2.08494 2.08971 2.08767 2.08467 2.08965 1.85826 2.05162 1.96283 1.96879 1.95160 1.95946 1.96660 1.86953 1.78063 1.95692 1.93216 1.92593 2.23868 2.11808 1.92461 2.24041 2.11795 1.89678 2.09740 2.28868 1.89638 2.09674 2.28980 2.18759 1.97834 2.11635 2.06815 2.10735 2.10765 2.06885 2.10950 2.10474 2.07202 2.11262 2.09850 2.07270 2.11248 2.09798 1.99266 1.96791 1.89415 1.86149 1.87842 1.86309 1.92564 1.89256 1.82238 1.97441 1.92166 1.92092 2.10313 2.09172 2.08834 2.10219 2.09190 2.08909 2.10742 2.08913 2.08660 2.10778 2.08906 2.08631 1.99300 1.86639 1.93705 1.88988 1.91432 1.85701 1.97669 1.88512 1.93434 1.87570 1.92134 1.86598 1.96995 1.92603 1.91516 1.88491 1.86855 1.89705 1.96583 1.91311 1.92005 1.89574 1.87560 1.89174 -2.18431 2.10008 -0.02885 -0.06189 3.12534 -1.80076 0.37048 2.41816 -2.80891 1.34618 -0.71401 1.24730 -0.88080 -2.94098 1.13559 -3.05749 -1.03899 -2.91155 -0.82144 1.19705 -2.76195 -0.68673 1.35192 1.28837 -2.91960 -0.88095 -2.13505 0.97272 -0.02537 3.08239 2.04241 -1.13300 2.13269 -0.98688 0.02798 -3.09159 -2.05734 1.10627 3.13174 0.03370 -0.99443 2.19072 0.98138 -2.11667 0.01437 3.13114 -3.09612 0.02065 -3.11500 0.01794 -0.01055 3.12239 -0.02106 -3.14051 3.10032 -0.01913 3.13042 0.00338 0.01301 -3.11402 0.00419 3.12034 -3.10891 0.00723 -0.01442 3.13777 3.09596 -0.03504 0.01007 -3.13874 -3.10364 0.03074 -0.00519 3.13257 -3.13813 -0.00037 0.00165 -3.13518 3.12873 -0.00810 -0.00113 -3.13383 3.12996 -0.00274 0.00441 3.13699 -3.13004 0.00255 1.13619 -0.98727 3.13857 -2.96145 1.19828 -0.95907 -0.96751 -3.09096 1.03487 0.01110 -3.13937 -3.12667 0.00605 -0.01041 3.14017 3.12643 -0.00617 -1.23504 0.87576 2.96579 2.97128 -1.20110 0.88892 0.95160 3.06240 -1.13076 -1.11210 1.00062 3.07913 3.09045 -1.08002 0.99850 1.06428 -3.10620 -1.02768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000004 0.009977 0.001803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.122193e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 5 31 10 16 10 15 21 22 6 7 10 8 11 9 12 9 13 14 17 25 18 26 19 27 20 28 16 29 30 32 33 19 34 20 35 36 37 23 38 39 24 40 41 42 43 44 45 46 47 1.4599 1.0005 1.3679 1.4948 1.2597 1.4782 1.4914 1.4911 1.536 1.539 1.5541 1.4233 1.4003 1.4233 1.4008 1.479 1.41 1.4098 1.4188 1.0951 1.4187 1.0956 1.4163 1.0958 1.4163 1.0958 1.535 1.124 1.1028 1.103 1.1026 1.4167 1.0958 1.4165 1.0957 1.0959 1.0959 1.5404 1.1043 1.122 1.54 1.1038 1.1207 1.1048 1.1033 1.1058 1.1047 1.1032 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 10 15 15 21 1 1 1 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 2 2 3 6 6 17 7 7 18 8 8 19 9 9 20 4 4 4 16 16 29 2 2 2 15 15 32 11 11 19 12 12 20 13 13 17 14 14 18 4 4 4 23 23 38 4 4 4 24 24 40 21 21 21 42 42 43 22 22 22 45 45 46 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 31 16 21 22 22 6 7 10 7 10 10 8 11 11 9 12 12 9 13 13 8 14 14 3 5 5 17 25 25 18 26 26 19 27 27 20 28 28 16 29 30 29 30 30 15 32 33 32 33 33 19 34 34 20 35 35 17 36 36 18 37 37 23 38 39 38 39 39 24 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 106.4725 117.548 112.4715 112.7992 111.8146 112.2621 112.6817 107.1154 102.0221 112.1347 110.6972 110.3488 128.2666 121.3562 110.2717 128.3666 121.3497 108.6774 120.1732 131.1303 108.6545 120.1345 131.1957 125.3408 113.3502 121.2564 118.4962 120.7427 120.7593 118.5361 120.866 120.5926 118.7175 121.0434 120.2364 118.7569 121.0362 120.2056 114.1712 112.7554 108.526 106.6559 107.6205 106.7497 110.3275 108.4347 104.4133 113.13 110.1029 110.0614 120.501 119.8459 119.6527 120.4468 119.8563 119.6964 120.7456 119.6988 119.5537 120.7672 119.6942 119.5366 114.196 106.933 110.9865 108.2797 109.6804 106.3997 113.2607 108.0055 110.8285 107.4677 110.0825 106.9171 112.8723 110.3536 109.7272 108.0039 107.0565 108.6905 112.6387 109.6141 110.0068 108.6199 107.4628 108.3862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 16 16 10 10 10 21 21 21 22 22 22 15 15 15 22 22 22 15 15 15 21 21 21 1 1 7 7 10 10 1 1 6 6 10 10 1 1 6 6 7 7 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 6 6 13 13 6 6 9 9 7 7 8 8 6 6 25 25 7 7 26 26 8 8 27 27 9 9 28 28 4 4 4 29 29 29 30 30 30 11 11 34 34 12 12 35 35 4 4 4 38 38 38 39 39 39 4 4 4 40 40 40 41 41 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 5 5 5 10 10 16 16 16 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 6 7 10 3 5 15 32 33 16 29 30 16 29 30 23 38 39 23 38 39 24 40 41 24 40 41 8 11 8 11 8 11 9 12 9 12 9 12 2 3 2 3 2 3 9 13 9 13 17 25 17 25 8 14 8 14 18 26 18 26 7 14 7 14 19 27 19 27 20 28 20 28 19 34 19 34 20 35 20 35 17 36 17 36 18 37 18 37 2 32 33 2 32 33 2 32 33 13 36 13 36 14 37 14 37 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 -125.2565 120.2232 -1.7484 -3.5811 179.0417 -103.1434 21.2623 138.5849 -160.9508 77.1154 -40.9288 71.4533 -50.4805 -168.5247 64.9614 -175.2865 -59.6357 -166.9229 -47.1708 68.48 -158.3083 -39.4095 77.3994 73.7508 -167.3505 -50.5416 -122.3215 55.7352 -1.445 176.6118 117.027 -64.9162 122.1791 -56.5538 1.5945 -177.1384 -117.8956 63.3715 179.5075 2.0102 -56.906 125.5967 56.3011 -121.1963 0.8175 179.3971 -177.3959 1.1837 -178.4717 1.0337 -0.6054 178.9 -1.2007 -179.9314 177.636 -1.0947 179.3516 0.1854 0.7435 -178.4227 0.2401 178.7812 -178.1295 0.4116 -0.8258 179.777 177.3876 -2.0096 0.5766 -179.8366 -177.825 1.7617 -0.297 179.483 -179.8023 -0.0223 0.0958 -179.6311 179.2644 -0.4625 -0.0652 -179.5563 179.3369 -0.1541 0.2518 179.7349 -179.3385 0.1446 65.0875 -56.577 179.812 -169.6859 68.6495 -54.9614 -55.4407 -177.1052 59.2838 0.6364 -179.8719 -179.1441 0.3477 -0.5965 179.9196 179.1308 -0.3531 -70.8459 50.1042 169.8488 170.1613 -68.8885 50.856 54.4439 175.3941 -64.8614 -63.7758 57.2801 176.3651 177.0158 -61.9283 57.1567 60.9216 -178.0226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2188999999998 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,15,16,8,9,6,7,10,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:47OOO1NCC3C3C3C3C3C3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s2s3s5;s6;s7;s8;s9;s4;s2s15;s11;s12;s13s17;s14s18;s4;s4;s21;s22;s11;s12;s13;s14;s15;s15;s1;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.554708 0.000000 2.645949 2.310073 0.000000 5.887886 2.832831 4.391457 0.000000 1.414695 2.337782 2.406349 4.706952 0.000000 2.431641 2.872975 3.474723 4.402783 1.519710 0.000000 2.402223 2.820566 3.507864 5.348524 1.521634 2.361313 0.000000 3.392481 3.482413 4.615501 4.895598 2.407390 1.413730 2.327632 0.000000 3.379607 3.456031 4.630862 5.442524 2.408115 2.327461 1.413865 1.447775 0.000000 2.359013 1.363413 1.223508 3.833779 1.497241 2.510287 2.510219 3.495711 3.495681 0.000000 3.170205 3.593128 3.904065 4.343272 2.618145 1.386003 3.726963 2.439409 3.645430 3.213789 0.000000 3.123913 3.499625 3.966155 6.214346 2.620749 3.727000 1.385955 3.645459 2.439329 3.212097 5.068985 0.000000 4.614901 4.545552 5.810513 5.290504 3.721707 2.431423 3.685823 1.385409 2.573646 4.711554 2.837251 4.951769 0.000000 4.594036 4.499832 5.837892 6.377537 3.722919 3.685740 2.431683 2.573673 1.385525 4.711454 4.951840 2.837216 3.249265 0.000000 5.883313 2.399616 4.109508 1.455204 4.677050 4.793416 5.073219 5.216248 5.376037 3.596649 5.095764 5.643295 5.865697 6.180474 0.000000 4.719720 1.431168 2.722011 2.447844 3.667798 4.206863 4.166677 4.854298 4.832999 2.362969 4.685178 4.603714 5.804649 5.764231 1.520374 0.000000 4.443350 4.619716 5.256327 4.769940 3.847285 2.386366 4.684750 2.777259 4.204454 4.496096 1.395886 6.069266 2.438176 5.320540 5.749117 5.656028 0.000000 4.398519 4.521557 5.319264 7.041263 3.849749 4.684762 2.386500 4.204461 2.777222 4.494674 6.069301 1.395964 5.320454 2.438062 6.406394 5.564884 6.882561 0.000000 5.030654 5.017060 6.065542 5.221017 4.273161 2.768582 4.668049 2.389999 3.791094 5.107298 2.434798 6.020745 1.397905 4.624989 6.100748 6.147704 1.404583 6.568269 0.000000 4.995986 4.939538 6.113406 7.112576 4.275148 4.668009 2.768887 3.791074 2.390044 5.106648 6.020789 2.434953 4.624872 1.397762 6.646673 6.075973 6.568276 1.404667 5.981674 0.000000 7.227676 4.168727 5.855679 1.464915 5.995500 5.487270 6.500405 5.745627 6.360694 5.250614 5.331809 7.378714 5.844535 7.131750 2.402493 3.754846 5.423927 8.046804 5.678346 7.935252 0.000000 5.928082 3.396924 4.165802 1.464836 5.000422 4.762854 5.971398 5.589184 6.260423 3.979399 4.392058 6.862874 6.031884 7.364058 2.402496 2.865524 4.930688 7.878789 5.723914 8.099229 2.402490 0.000000 7.627397 4.474984 6.531192 2.462321 6.274120 5.744883 6.429736 5.637432 6.073906 5.721272 5.853236 7.218086 5.631579 6.570972 2.857309 4.249271 5.833267 7.632614 5.723135 7.336918 1.519356 3.760257 0.000000 6.363711 4.437630 5.042984 2.462211 5.547552 4.947346 6.642058 5.780628 6.742238 4.826012 4.177629 7.718776 5.941620 7.894580 3.755750 4.240967 4.381029 8.740550 5.293399 8.817508 2.880179 1.519283 4.277027 0.000000 3.167822 3.770766 3.527393 4.429622 2.908240 2.158631 4.276891 3.428661 4.484843 3.172945 1.084478 5.517375 3.921722 5.842900 5.196002 4.661725 2.159364 6.663273 3.418924 6.798873 5.520151 4.123033 6.282529 3.854930 0.000000 3.113987 3.669629 3.605218 6.490501 2.910403 4.276554 2.158234 4.484622 3.428460 3.170911 5.516888 1.084584 5.842601 3.921795 5.805473 4.568949 6.662796 2.159883 6.798485 3.419402 7.753260 6.976852 7.733060 7.927349 5.772859 0.000000 5.472354 5.289395 6.723818 5.980546 4.568206 3.425266 4.223518 2.161667 2.900985 5.576056 3.922117 5.337258 1.084959 3.094638 6.478383 6.522812 3.418725 5.429437 2.156304 4.484610 6.372752 6.869868 5.917448 6.808398 5.006564 6.323621 0.000000 5.458085 5.258412 6.742661 6.772175 4.568857 4.223204 3.425419 2.900785 2.161643 5.576022 5.337134 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2.544493 3.527766 3.517937 0.000000 3.178219 3.707255 4.046824 4.291569 2.642766 1.400334 3.767954 2.461917 3.692484 3.297279 0.000000 3.196746 3.645053 3.957864 6.547574 2.647084 3.768700 1.400835 3.692706 2.462223 3.261415 5.120683 0.000000 4.726441 4.633337 5.911992 6.174285 3.765441 2.455875 3.741450 1.410004 2.630394 4.763721 2.860882 5.025812 0.000000 4.736142 4.595890 5.870149 7.346903 3.766886 3.741970 2.455183 2.630903 1.409814 4.744628 5.025990 2.860013 3.335020 0.000000 5.672967 2.486920 3.686248 1.478221 4.654181 4.756559 5.394824 5.446798 5.800638 3.378764 4.851784 6.110283 6.123929 6.812048 0.000000 4.873905 1.494831 2.804741 2.529702 3.838109 4.366661 4.344358 4.993916 4.979334 2.448915 4.868017 4.817489 5.949879 5.916946 1.534959 0.000000 4.487988 4.746759 5.418801 5.077946 3.897088 2.422772 4.750589 2.818093 4.275065 4.592663 1.418822 6.147747 2.462584 5.419335 5.604192 5.847480 0.000000 4.509428 4.673875 5.325292 7.685348 3.901427 4.752131 2.423620 4.276282 2.819257 4.553983 6.148676 1.418726 5.419972 2.462746 7.079607 5.781622 6.988843 0.000000 5.118325 5.128740 6.206611 5.956750 4.327913 2.805983 4.737843 2.431680 3.864261 5.187304 2.461783 6.106546 1.416296 4.727344 6.184430 6.317988 1.416670 6.681259 0.000000 5.135378 5.066662 6.133835 8.029929 4.330654 4.738682 2.805756 3.864952 2.432016 5.155413 6.106955 2.460928 4.727449 1.416300 7.384022 6.260959 6.680791 1.416548 6.099627 0.000000 6.350926 4.229345 4.827866 1.491373 5.593076 5.196937 6.712012 6.085085 6.940219 4.656136 4.593173 7.725040 6.399796 8.124431 2.468729 3.830651 5.002335 8.807505 5.899111 8.978326 0.000000 5.676542 3.874106 3.454899 1.491137 5.234470 5.518994 6.415129 6.649228 7.127832 3.908931 5.247292 7.097586 7.417031 8.355533 2.473240 3.135745 6.193884 8.333113 7.204687 8.887107 2.469911 0.000000 6.418552 4.335666 5.414642 2.545612 5.494881 4.721373 6.470761 5.351348 6.381859 4.898972 4.046202 7.632129 5.368875 7.485334 3.072362 4.314374 4.065337 8.578366 4.758509 8.508666 1.540392 3.852976 0.000000 5.432476 4.677948 3.624575 2.531600 5.355451 5.605281 6.739770 6.909329 7.509302 4.285475 5.101657 7.482348 7.661582 8.840667 3.818672 4.322465 6.081885 8.820972 7.288542 9.418744 3.140664 1.540042 4.417532 0.000000 3.116446 3.891420 3.687664 3.906810 2.923438 2.174364 4.310868 3.456097 4.529928 3.268479 1.095064 5.557862 3.955921 5.914674 4.752972 4.857355 2.191221 6.732653 3.457082 6.878740 4.230704 4.626115 4.000994 4.229539 0.000000 3.135817 3.833828 3.582954 6.562295 2.930268 4.313647 2.176569 4.531753 3.457649 3.234556 5.559874 1.095605 5.916052 3.955524 6.191747 4.810877 6.733627 2.189808 6.880029 3.455777 7.855492 6.883182 7.971533 7.204163 5.800265 0.000000 5.603016 5.369666 6.816791 7.075450 4.616336 3.456132 4.279107 2.186910 2.953371 5.622914 3.956687 5.412856 1.095835 3.176568 6.874905 6.656572 3.454399 5.528466 2.183999 4.585660 7.275997 8.363016 6.160757 8.694635 5.051715 6.401852 0.000000 5.610694 5.341734 6.787049 7.918454 4.617416 4.279945 3.455537 2.954211 2.186660 5.608983 5.413614 3.955810 3.176934 1.095832 7.371422 6.630376 5.528487 3.454261 4.586091 2.183671 8.539639 9.040929 7.724438 9.546090 6.401336 5.051290 2.665923 0.000000 6.677566 3.426662 4.480115 2.175761 5.694604 5.872343 6.358637 6.519885 6.793571 4.334862 5.964496 6.943425 7.174407 7.720037 1.124023 2.146758 6.678527 7.855274 7.237774 8.200218 2.915823 2.711968 3.711694 4.224641 5.822511 6.954163 7.873427 8.272538 0.000000 5.951096 2.664755 4.356145 2.106452 4.768815 4.578196 5.370983 5.041544 5.501599 3.755396 4.661895 6.208424 5.519522 6.428879 1.102768 2.144061 5.176828 7.044706 5.572359 7.135713 2.562940 3.404566 2.583121 4.625304 4.774078 6.477350 6.181850 6.845255 1.787169 0.000000 1.000471 3.624183 2.004221 4.992310 1.990096 3.150106 3.125683 4.289618 4.279292 2.263191 3.663509 3.620888 5.531138 5.513430 5.408130 4.595662 5.054483 5.014422 5.834333 5.804215 6.113351 5.086307 6.421048 4.772916 3.338890 3.285378 6.445733 6.434303 6.333251 5.864202 0.000000 4.808126 2.119871 2.359841 2.821988 4.048114 4.854388 4.650839 5.645122 5.535917 2.516432 5.341988 4.931736 6.720662 6.507834 2.214221 1.102982 6.471664 6.002968 7.074281 6.700374 4.271614 2.874156 5.031373 3.963549 5.151696 4.676220 7.481392 7.327145 2.576642 3.092310 4.324354 0.000000 5.588581 2.066585 3.685429 3.468441 4.445173 4.978127 4.598922 5.340286 5.122659 3.212994 5.637783 4.890593 6.260339 5.829748 2.176061 1.102602 6.519886 5.626571 6.789298 6.047216 4.620780 4.100225 4.954671 5.378310 5.773414 4.953925 6.816919 6.501305 2.439585 2.473340 5.391963 1.807386 0.000000 5.250907 5.548822 6.057120 5.322833 4.811411 3.418524 5.789114 3.913801 5.369063 5.372773 2.182072 7.178696 3.450286 6.509058 6.047558 6.501578 1.095829 8.065107 2.178048 7.775786 4.983076 6.372886 4.030463 6.108732 2.524252 7.704550 4.352281 6.580005 7.067272 5.639162 5.719088 7.090802 7.241140 0.000000 5.275095 5.466087 5.946970 8.474196 4.815752 5.790506 3.419191 5.370143 3.914805 5.328738 7.179494 2.181953 6.509586 3.450521 7.810945 6.422559 8.064983 1.095655 7.776129 2.178267 9.669362 9.011851 9.529466 9.521425 7.703443 2.521780 6.579879 4.352207 8.501360 7.849592 5.672833 6.528193 6.182905 9.135175 0.000000 6.186676 6.117452 7.269165 6.738056 5.422889 3.901843 5.771432 3.426679 4.789008 6.254525 3.449989 7.117303 2.178291 5.476218 6.970959 7.234173 2.177058 7.592284 1.095927 6.882699 6.483124 8.029243 5.195166 8.108862 4.357380 7.930405 2.511098 5.146529 7.976149 6.265143 6.906935 8.040465 7.662802 2.499382 8.683139 0.000000 6.205201 6.050751 7.191243 9.019254 5.425599 5.772272 3.901609 4.789634 3.426827 6.220631 7.117819 3.449207 5.476173 2.178235 8.291319 7.169603 7.591888 2.176754 6.882645 1.095915 9.941701 9.900871 9.417662 10.483030 7.929365 4.355736 5.145876 2.510509 9.055354 7.991117 6.876021 7.630220 6.844760 8.682879 2.499610 7.569339 0.000000 6.424904 4.895298 5.048886 2.098349 5.890732 5.474610 7.165996 6.508023 7.453986 5.047490 4.657834 8.211929 6.805148 8.719643 3.393131 4.612042 5.062949 9.379255 6.146033 9.598610 1.104317 2.578241 2.158571 2.681868 4.083010 8.281268 7.752429 9.155695 3.840162 3.611165 6.133760 4.881552 5.510994 4.858563 10.250255 6.706831 10.602031 0.000000 7.367006 4.938511 5.626704 2.163729 6.566567 6.229779 7.602828 7.039190 7.827440 5.511939 5.688433 8.541096 7.321690 8.941336 2.749461 4.249934 6.036486 9.576337 6.847537 9.749846 1.122016 2.817687 2.189941 3.699926 5.352306 8.646598 8.132221 9.334871 2.753748 2.851339 7.080472 4.666198 4.886171 5.987571 10.395405 7.363844 10.674720 1.782722 0.000000 5.388628 3.536843 2.883065 2.111758 4.975737 5.552693 6.031167 6.650169 6.901509 3.513302 5.540797 6.519593 7.583507 8.069989 2.556023 2.673136 6.635466 7.748792 7.565521 8.435938 3.398696 1.103840 4.650626 2.147264 4.981487 6.187844 8.496865 8.845922 2.733521 3.625209 4.713343 2.072156 3.592140 6.963190 8.330550 8.470683 9.433941 3.638576 3.722528 0.000000 6.794904 4.760885 4.509121 2.160519 6.316013 6.551322 7.441275 7.623765 8.111520 4.955804 6.232816 8.089294 8.317531 9.295494 2.897414 3.787939 7.068402 9.280431 8.056494 9.818812 2.672664 1.120694 4.183144 2.193844 5.624921 7.866711 9.230982 9.946663 2.710686 3.786661 6.192242 3.544007 4.591289 7.165829 9.929457 8.812769 10.803196 2.784632 2.560000 1.787278 0.000000 6.790286 4.225749 5.724809 2.939367 5.683758 4.933182 6.431040 5.317648 6.227466 5.063302 4.515513 7.534924 5.290761 7.184003 2.909040 4.126833 4.481736 8.344742 4.877524 8.184163 2.217267 4.346318 1.104787 5.182501 4.678845 7.951285 5.939394 7.356217 3.447333 2.092889 6.849280 5.004162 4.537646 4.618320 9.277521 5.273676 9.020072 3.098990 2.532415 4.992681 4.609494 0.000000 5.549386 3.934922 4.936810 2.746575 4.662851 3.739763 5.681464 4.411897 5.546838 4.316003 2.970319 6.925753 4.426418 6.710944 3.352915 4.283877 2.982113 7.889904 3.766911 7.792503 2.184563 4.073425 1.103303 4.417367 3.014051 7.314316 5.298013 6.955786 4.229197 2.889181 5.659128 4.994052 4.996485 3.029046 8.882842 4.299573 8.729467 2.558008 3.108692 4.772413 4.655242 1.786428 0.000000 7.282375 5.429147 6.412621 3.478067 6.434002 5.528338 7.437263 6.115272 7.258556 5.934780 4.671100 8.647131 5.932558 8.343387 4.102589 5.404965 4.424190 9.578532 5.113721 9.438917 2.178437 4.619334 1.105823 5.009350 4.594723 9.010996 6.683130 8.493494 4.612230 3.606959 7.306949 6.093516 6.027444 4.130833 10.553871 5.349441 10.328816 2.431608 2.552719 5.527615 4.804419 1.777663 1.795013 0.000000 6.038278 5.354439 4.530999 2.864536 5.948478 5.937322 7.382429 7.226130 8.007009 5.032286 5.191077 8.254643 7.801611 9.361554 4.296319 5.063972 5.965100 9.577781 7.234452 10.065175 2.918114 2.214033 4.132844 1.104740 4.282539 8.066924 8.844357 9.980072 4.696204 4.933909 5.482329 4.872483 6.108061 5.797703 10.343785 7.946303 11.130516 2.119175 3.455157 3.093061 2.574347 5.039771 4.198508 4.498374 0.000000 4.399978 4.233035 2.894568 2.768345 4.470571 4.781997 5.915463 6.146864 6.728887 3.575786 4.321799 6.680410 6.970548 8.090301 3.994492 4.215659 5.427733 8.052037 6.651152 8.665246 3.549280 2.174697 4.554350 1.103166 3.402912 6.405209 8.026182 8.825378 4.630238 4.728950 3.746815 3.866576 5.313042 5.540403 8.770639 7.533423 9.747780 3.144357 4.336906 2.486753 3.105119 5.325930 4.284220 5.223933 1.793228 0.000000 6.002012 5.453490 4.094685 3.476169 6.088680 6.511569 7.444997 7.839743 8.337091 4.973699 6.074831 8.047730 8.666612 9.654012 4.614798 4.980423 7.111280 9.408871 8.333111 10.125711 4.121067 2.181688 5.476347 1.105787 5.161882 7.634361 9.702331 10.419825 4.852479 5.524226 5.218535 4.412995 5.990402 7.132553 10.023494 9.172768 11.188244 3.641476 4.511630 2.462269 2.522609 6.212678 5.520578 6.033229 1.782243 1.791446 0.000000 0.3584721 0.1801446 0.1495977 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 279 280 280 280 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 16086 LenP2D= 50211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.40D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 278 278 278 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1054.47230672039 -1054.63066025538 -0.158353534991 -1054.77579859430 -0.145138338922 -1053.51077820793 1.265020386370 -1054.79459546150 -1.283817253569 -1054.92756868134 -0.132973219840 -1054.93033689051 -0.002768209170 -1054.93113055073 -0.000793660221 -1054.93121341786 -0.000082867122 -1054.93121806980 -0.000004651942 -1054.93112958359 0.000088486205 -1054.93113490740 -0.000005323806 -1054.93113226731 0.000002640084 -1054.93113547577 -0.000003208450 -1054.93113559966 -0.000000123893 -1054.93113560149 -0.000000001831 -1054.93113560209 -0.000000000599 -1054.93113560210 -0.000000000016 -1054.93113560212 -0.000000000020 -1054.93113560 19 1.051377458127e+03 -6.738082717688e+03 2.492392599288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12439658e+00 2.85266686e-01 1.05727322e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 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 0.029119434 -0.003133838 -0.017317621 0.002824210 0.007002329 0.002705868 -0.015994200 -0.020498735 -0.031875105 -0.004774398 0.003153701 -0.002152131 0.009431590 0.012487087 0.013459945 -0.000871645 -0.003120641 0.006683118 -0.002748859 0.002340878 -0.001317753 -0.001959163 -0.002727395 -0.005170661 -0.002241823 -0.004886106 -0.006236512 0.006176240 0.011049675 0.020203981 0.000399501 -0.006648578 -0.006625939 -0.004489112 -0.004411609 -0.009096670 0.001261432 0.008048824 0.007454215 0.004766613 0.004031962 0.009586826 0.019536024 0.002683366 -0.002732377 -0.017242486 -0.030367882 0.012897192 -0.006531167 0.012933231 0.000345726 0.009490330 -0.005938536 0.007815456 -0.005332930 0.009083419 0.000507103 0.007349267 -0.004713836 0.006093507 0.011279474 0.012026547 0.010987058 0.006556951 0.016748897 -0.008750113 -0.003354137 -0.000088756 0.012899230 -0.010475261 0.006070313 -0.006812367 -0.005419179 -0.002174035 -0.006980776 -0.000313276 -0.004706589 -0.005573497 0.003532093 0.001495155 0.006146843 -0.000113830 0.005575306 0.004721966 -0.009462722 -0.013352096 -0.000014272 -0.000766196 0.002572924 0.006088001 -0.007409853 0.005350857 -0.014026507 0.001547580 0.004322012 -0.006726017 0.001596058 -0.008002962 0.001594934 -0.003994641 0.004194162 -0.002404797 0.003816904 -0.004674003 0.000944646 -0.001800482 0.005367029 0.002172986 0.003933490 -0.000931874 0.004682669 -0.001787373 0.003831097 -0.006945999 -0.013464075 -0.008547581 -0.000304173 0.006916144 -0.006465174 -0.001120730 -0.011428327 -0.010426128 -0.000884795 0.002619518 -0.005385819 0.003099711 0.005054405 0.001620315 -0.002778404 -0.003869793 0.003162886 0.005040488 -0.004437936 0.003651330 0.003375719 0.005479102 0.002026611 0.003076363 -0.002403495 0.000372261 -0.006736336 0.031875105 0.008503531 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1054.96389486074 -1054.96391085316 -0.000015992420 -1054.96390994034 0.000000912826 -1054.96447122253 -0.000561282188 -1054.96447801875 -0.000006796226 -1054.96447303900 0.000004979754 -1054.96447879949 -0.000005760497 -1054.96447902197 -0.000000222476 -1054.96447902466 -0.000000002692 -1054.96447902509 -0.000000000426 -1054.96447902514 -0.000000000049 -1054.96447902515 -0.000000000010 -1054.96447903 12 1.049697330027e+03 -6.670372942472e+03 2.459642837820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 -18.818915 -18.777662 -18.754544 -13.991157 -10.041768 -9.981125 -9.964248 -9.931832 -9.918963 -9.917104 -9.914089 -9.913777 -9.911785 -9.910922 -9.908200 -9.907921 -9.907353 -9.907073 -9.906985 -9.906772 -9.906262 -9.905376 -9.881015 -9.878400 -1.025206 -0.952784 -0.923300 -0.839199 -0.807550 -0.768398 -0.729925 -0.710273 -0.692886 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0.277479 0.279141 0.280256 0.288712 0.291505 0.295974 0.303362 0.304399 0.306770 0.312445 0.326301 0.330445 0.335185 0.339804 0.342970 0.351081 0.355808 0.358564 0.362790 0.366443 0.371767 0.374366 0.379973 0.380110 0.391721 0.394509 0.400754 0.404378 0.413645 0.414028 0.418558 0.421567 0.431178 0.435117 0.446775 0.452724 0.453258 0.457455 0.463818 0.466870 0.488015 0.493030 0.501156 0.502164 0.514952 0.517166 0.519901 0.525637 0.537820 0.539098 0.561522 0.565997 0.576913 0.596298 0.605471 0.609910 0.613224 0.630142 0.649533 0.653007 0.669163 0.690588 0.693854 0.715615 0.723033 0.755516 0.762595 0.787746 0.800855 0.813666 0.822001 0.826524 0.848469 0.859027 0.867423 0.882666 0.889405 0.904674 0.911149 0.923826 0.933917 0.939565 0.944413 0.953580 0.958484 0.974563 0.981155 0.989412 0.999922 1.001829 1.009176 1.015386 1.038225 1.052957 1.066318 1.074559 1.089994 1.105539 1.122154 1.132260 1.145230 1.153591 1.161505 1.166224 1.181813 1.188652 1.198869 1.219244 1.232040 1.241179 1.260790 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13236 0.85938 0.94541 0.92722 1.23726 1.24840 0.94909 0.43708 0.45050 0.23562 1.13237 0.85926 0.95155 0.89153 1.15235 1.15667 1.11492 0.34566 0.34351 0.26809 1.13252 0.85916 0.97124 0.87170 1.13033 1.13072 1.11630 0.37317 0.39478 0.29690 1.15942 0.83088 0.83028 0.76898 1.07831 0.98648 0.93723 0.27016 0.15295 0.09874 1.17439 0.81358 0.72878 0.66864 0.88619 0.88352 0.77108 0.19388 0.22942 0.02041 1.17436 0.81365 0.75533 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0.10616 0.17750 0.07893 1.17442 0.81413 0.75560 0.53042 0.85459 0.88086 0.86398 0.06108 0.16031 0.14243 1.17442 0.81413 0.75573 0.52965 0.88193 0.85563 0.86192 0.17678 0.07320 0.11035 1.17435 0.81424 0.73304 0.61082 0.85710 0.86433 0.89999 0.13345 0.09849 0.10919 1.17435 0.81424 0.73358 0.61555 0.90789 0.88755 0.82771 0.14516 0.14556 0.05034 1.17423 0.81431 0.72350 0.70230 0.91761 0.89411 0.89948 0.20165 0.19176 0.18977 1.17425 0.81434 0.72643 0.68448 0.93202 0.89634 0.87864 0.23999 0.18381 0.16075 0.51416 0.22719 0.51493 0.22747 0.51606 0.24549 0.51605 0.24501 0.50739 0.31151 0.51467 0.25653 0.47014 0.16105 0.51025 0.25355 0.51336 0.25705 0.51568 0.25625 0.51576 0.25714 0.51602 0.25817 0.51595 0.25828 0.51794 0.27738 0.51165 0.31266 0.51838 0.26941 0.51230 0.30594 0.51336 0.27940 0.50850 0.22924 0.50949 0.27913 0.51315 0.28298 0.50804 0.24707 0.50945 0.28042 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 O O O 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 -0.422303 -0.215930 -0.276827 -0.113431 -0.369905 0.403502 0.403292 0.172559 0.178869 0.249087 -0.437975 -0.447091 -0.399704 -0.400470 -0.310333 -0.328455 -0.240200 -0.235389 -0.237824 -0.233751 -0.294993 -0.301934 -0.708729 -0.691059 0.258651 0.257601 0.238446 0.238941 0.181104 0.228801 0.368812 0.236199 0.229584 0.228068 0.227097 0.225810 0.225771 0.204673 0.175690 0.212205 0.181765 0.207239 0.262258 0.211381 0.203871 0.244891 0.210137 0.00000 -1.01114367e+00 -6.95983301e-01 1.24324122e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5701 -1.7690 3.1600 4.4408 -128.5290 -131.0483 -141.7652 -3.7371 5.3952 4.6193 5.2518 2.7325 -7.9843 -3.7371 5.3952 4.6193 57.3869 -16.2359 -54.1197 6.4540 -33.1259 11.9427 23.7192 0.8319 -1.3517 21.8465 -6360.1892 -2413.5715 -1573.9920 -195.9892 -72.4981 -115.2165 -245.9471 -164.8153 -281.6865 -1437.3070 -1322.1924 -658.4051 -76.7253 -79.7176 -2.5439 0 -1054.964479 5.07E-9 7.111E-6 3.9045913,2.031555,-5.9361463,-2.7784695,4.0112048,3.4343113 C01 [X(C20H23N1O3)] -1.0111437 -0.6959833 1.2432412 @ 0.000003159 -0.000011025 0.000020896 -0.000018270 -0.000003358 0.000010117 0.000003558 -0.000002407 0.000016759 0.000000012 0.000007923 0.000005379 0.000025179 0.000027027 -0.000030806 0.000002437 -0.000000796 -0.000009783 0.000000177 -0.000005692 0.000001646 0.000006681 -0.000003012 0.000003763 -0.000003596 0.000002035 -0.000000205 -0.000020344 -0.000022434 -0.000011750 -0.000002036 0.000001344 -0.000001965 -0.000000504 -0.000001759 0.000007156 -0.000004448 -0.000003825 -0.000003154 -0.000000747 -0.000000979 0.000001477 -0.000001843 0.000005865 0.000005679 0.000014599 0.000007792 0.000001209 -0.000001111 0.000001331 -0.000008461 -0.000000799 -0.000003663 0.000005396 0.000000845 0.000003133 -0.000008549 0.000000196 0.000001438 0.000005710 0.000003059 0.000002822 -0.000001400 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AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,15,16,8,9,6,7,10,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:47OOO1NCC3C3C3C3C3C3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s2s3s5;s6;s7;s8;s9;s4;s2s15;s11;s12;s13s17;s14s18;s4;s4;s21;s22;s11;s12;s13;s14;s15;s15;s1;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000032482 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2188999999998 0 1 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,15,16,8,9,6,7,10,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:47OOO1NCC3C3C3C3C3C3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s2s3s5;s6;s7;s8;s9;s4;s2s15;s11;s12;s13s17;s14s18;s4;s4;s21;s22;s11;s12;s13;s14;s15;s15;s1;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3347.inp" -scrdir="/scratch/" chk=000032482-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 000032482 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000177 0.000055 0.133655 0.025258 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.735270e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2106.0683304562 286 668 286 87 87 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 47 47 47 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 0 302.2188999999998 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,15,16,8,9,6,7,10,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:47OOO1NCC3C3C3C3C3C3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s2s3s5;s6;s7;s8;s9;s4;s2s15;s11;s12;s13s17;s14s18;s4;s4;s21;s22;s11;s12;s13;s14;s15;s15;s1;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.661793 0.000000 2.656879 2.334859 0.000000 5.337677 3.043695 3.466074 0.000000 1.459876 2.443726 2.456372 4.587854 0.000000 2.487841 2.967499 3.568173 4.567719 1.535952 0.000000 2.496484 2.935028 3.522775 5.684215 1.538984 2.390048 0.000000 3.494429 3.559813 4.685283 5.546443 2.430097 1.423317 2.357902 0.000000 3.499512 3.540823 4.663176 6.149958 2.431449 2.358287 1.423259 1.478996 0.000000 2.425280 1.367932 1.259693 3.408822 1.554131 2.563845 2.544493 3.527766 3.517938 0.000000 3.178219 3.707255 4.046824 4.291569 2.642766 1.400334 3.767954 2.461917 3.692483 3.297279 0.000000 3.196746 3.645054 3.957865 6.547574 2.647085 3.768701 1.400835 3.692707 2.462224 3.261416 5.120684 0.000000 4.726442 4.633337 5.911992 6.174286 3.765441 2.455875 3.741450 1.410004 2.630394 4.763722 2.860882 5.025813 0.000000 4.736141 4.595890 5.870149 7.346903 3.766886 3.741970 2.455183 2.630903 1.409814 4.744628 5.025990 2.860014 3.335020 0.000000 5.672966 2.486920 3.686247 1.478221 4.654180 4.756559 5.394824 5.446798 5.800638 3.378764 4.851784 6.110284 6.123929 6.812048 0.000000 4.873905 1.494831 2.804741 2.529702 3.838109 4.366661 4.344358 4.993916 4.979335 2.448916 4.868017 4.817490 5.949880 5.916947 1.534959 0.000000 4.487988 4.746759 5.418801 5.077946 3.897088 2.422771 4.750588 2.818093 4.275065 4.592663 1.418822 6.147748 2.462584 5.419334 5.604191 5.847480 0.000000 4.509427 4.673875 5.325291 7.685347 3.901426 4.752131 2.423619 4.276282 2.819257 4.553983 6.148675 1.418725 5.419972 2.462746 7.079606 5.781622 6.988842 0.000000 5.118325 5.128739 6.206611 5.956750 4.327913 2.805982 4.737843 2.431680 3.864261 5.187304 2.461783 6.106546 1.416295 4.727344 6.184429 6.317987 1.416669 6.681258 0.000000 5.135377 5.066661 6.133834 8.029929 4.330653 4.738682 2.805756 3.864951 2.432016 5.155413 6.106954 2.460928 4.727449 1.416300 7.384022 6.260959 6.680791 1.416548 6.099627 0.000000 6.350926 4.229345 4.827866 1.491374 5.593075 5.196936 6.712011 6.085084 6.940219 4.656136 4.593173 7.725041 6.399796 8.124430 2.468728 3.830651 5.002335 8.807505 5.899110 8.978325 0.000000 5.676542 3.874106 3.454898 1.491137 5.234470 5.518994 6.415129 6.649228 7.127832 3.908931 5.247292 7.097586 7.417031 8.355533 2.473240 3.135745 6.193884 8.333112 7.204687 8.887107 2.469912 0.000000 6.418552 4.335666 5.414642 2.545613 5.494880 4.721372 6.470760 5.351348 6.381859 4.898972 4.046202 7.632129 5.368875 7.485334 3.072362 4.314374 4.065337 8.578366 4.758509 8.508666 1.540391 3.852976 0.000000 5.432476 4.677948 3.624575 2.531600 5.355451 5.605281 6.739770 6.909329 7.509303 4.285475 5.101657 7.482348 7.661583 8.840667 3.818672 4.322465 6.081885 8.820972 7.288542 9.418744 3.140664 1.540043 4.417532 0.000000 3.116447 3.891420 3.687664 3.906810 2.923438 2.174364 4.310868 3.456097 4.529929 3.268479 1.095065 5.557863 3.955921 5.914675 4.752972 4.857356 2.191221 6.732652 3.457082 6.878740 4.230704 4.626115 4.000994 4.229539 0.000000 3.135817 3.833828 3.582954 6.562294 2.930268 4.313648 2.176569 4.531752 3.457649 3.234557 5.559874 1.095605 5.916052 3.955523 6.191747 4.810877 6.733627 2.189807 6.880028 3.455777 7.855492 6.883182 7.971533 7.204163 5.800265 0.000000 5.603016 5.369666 6.816790 7.075449 4.616336 3.456132 4.279106 2.186909 2.953371 5.622914 3.956686 5.412856 1.095835 3.176568 6.874904 6.656572 3.454399 5.528466 2.183999 4.585660 7.275996 8.363016 6.160757 8.694635 5.051716 6.401851 0.000000 5.610694 5.341734 6.787049 7.918454 4.617416 4.279946 3.455538 2.954212 2.186660 5.608983 5.413614 3.955811 3.176933 1.095832 7.371422 6.630377 5.528487 3.454262 4.586090 2.183671 8.539639 9.040930 7.724439 9.546090 6.401337 5.051290 2.665923 0.000000 6.677566 3.426662 4.480115 2.175761 5.694604 5.872342 6.358637 6.519885 6.793571 4.334862 5.964496 6.943425 7.174407 7.720037 1.124023 2.146757 6.678527 7.855274 7.237774 8.200218 2.915823 2.711968 3.711694 4.224642 5.822511 6.954163 7.873426 8.272538 0.000000 5.951096 2.664754 4.356144 2.106452 4.768815 4.578196 5.370983 5.041543 5.501599 3.755396 4.661895 6.208425 5.519522 6.428879 1.102769 2.144061 5.176828 7.044706 5.572359 7.135712 2.562940 3.404567 2.583121 4.625305 4.774079 6.477350 6.181849 6.845255 1.787169 0.000000 1.000472 3.624183 2.004221 4.992309 1.990096 3.150107 3.125683 4.289618 4.279292 2.263191 3.663510 3.620888 5.531138 5.513431 5.408130 4.595663 5.054483 5.014422 5.834333 5.804215 6.113351 5.086307 6.421048 4.772916 3.338891 3.285378 6.445733 6.434303 6.333251 5.864202 0.000000 4.808126 2.119871 2.359841 2.821988 4.048114 4.854389 4.650839 5.645122 5.535918 2.516432 5.341988 4.931736 6.720663 6.507835 2.214221 1.102982 6.471664 6.002967 7.074281 6.700375 4.271615 2.874156 5.031373 3.963549 5.151697 4.676220 7.481392 7.327146 2.576642 3.092311 4.324354 0.000000 5.588581 2.066586 3.685429 3.468441 4.445173 4.978127 4.598922 5.340286 5.122659 3.212994 5.637783 4.890593 6.260340 5.829748 2.176062 1.102602 6.519886 5.626570 6.789298 6.047216 4.620780 4.100225 4.954671 5.378310 5.773414 4.953924 6.816919 6.501305 2.439586 2.473341 5.391963 1.807386 0.000000 5.250907 5.548822 6.057120 5.322833 4.811411 3.418524 5.789114 3.913801 5.369063 5.372773 2.182072 7.178696 3.450286 6.509058 6.047558 6.501578 1.095829 8.065106 2.178049 7.775786 4.983076 6.372887 4.030463 6.108732 2.524252 7.704550 4.352281 6.580005 7.067272 5.639162 5.719088 7.090802 7.241140 0.000000 5.275094 5.466087 5.946969 8.474195 4.815751 5.790507 3.419191 5.370142 3.914805 5.328738 7.179494 2.181953 6.509586 3.450521 7.810944 6.422559 8.064982 1.095655 7.776129 2.178266 9.669361 9.011850 9.529466 9.521425 7.703443 2.521780 6.579879 4.352207 8.501360 7.849591 5.672833 6.528192 6.182904 9.135174 0.000000 6.186677 6.117452 7.269165 6.738056 5.422890 3.901843 5.771432 3.426679 4.789009 6.254526 3.449989 7.117304 2.178292 5.476219 6.970960 7.234173 2.177058 7.592284 1.095928 6.882700 6.483124 8.029243 5.195165 8.108862 4.357380 7.930405 2.511098 5.146529 7.976149 6.265143 6.906936 8.040466 7.662803 2.499383 8.683140 0.000000 6.205201 6.050751 7.191243 9.019254 5.425599 5.772272 3.901610 4.789635 3.426827 6.220632 7.117818 3.449207 5.476173 2.178235 8.291319 7.169604 7.591887 2.176754 6.882645 1.095916 9.941701 9.900871 9.417662 10.483030 7.929366 4.355736 5.145877 2.510509 9.055354 7.991117 6.876022 7.630221 6.844760 8.682879 2.499610 7.569340 0.000000 6.424905 4.895298 5.048886 2.098349 5.890732 5.474610 7.165996 6.508023 7.453987 5.047490 4.657835 8.211929 6.805148 8.719643 3.393131 4.612041 5.062949 9.379255 6.146033 9.598610 1.104317 2.578241 2.158571 2.681868 4.083010 8.281268 7.752429 9.155696 3.840161 3.611165 6.133761 4.881552 5.510994 4.858563 10.250254 6.706832 10.602032 0.000000 7.367006 4.938511 5.626704 2.163729 6.566567 6.229779 7.602828 7.039190 7.827440 5.511939 5.688433 8.541096 7.321691 8.941336 2.749461 4.249934 6.036486 9.576337 6.847537 9.749846 1.122016 2.817686 2.189942 3.699926 5.352306 8.646598 8.132221 9.334872 2.753748 2.851339 7.080472 4.666199 4.886172 5.987572 10.395405 7.363845 10.674720 1.782722 0.000000 5.388629 3.536844 2.883065 2.111758 4.975736 5.552693 6.031167 6.650170 6.901510 3.513302 5.540797 6.519593 7.583507 8.069989 2.556023 2.673136 6.635466 7.748792 7.565521 8.435938 3.398696 1.103840 4.650626 2.147264 4.981488 6.187845 8.496865 8.845923 2.733522 3.625210 4.713343 2.072156 3.592141 6.963190 8.330550 8.470683 9.433941 3.638576 3.722528 0.000000 6.794905 4.760885 4.509121 2.160520 6.316013 6.551322 7.441275 7.623765 8.111521 4.955803 6.232817 8.089294 8.317531 9.295494 2.897414 3.787939 7.068403 9.280431 8.056494 9.818812 2.672665 1.120695 4.183144 2.193844 5.624921 7.866711 9.230981 9.946663 2.710687 3.786661 6.192242 3.544007 4.591289 7.165830 9.929457 8.812770 10.803196 2.784632 2.559999 1.787277 0.000000 6.790286 4.225749 5.724809 2.939367 5.683757 4.933182 6.431039 5.317647 6.227466 5.063302 4.515513 7.534924 5.290762 7.184003 2.909040 4.126832 4.481736 8.344742 4.877524 8.184163 2.217267 4.346318 1.104787 5.182501 4.678845 7.951284 5.939394 7.356218 3.447333 2.092889 6.849281 5.004162 4.537646 4.618320 9.277521 5.273676 9.020072 3.098989 2.532416 4.992681 4.609494 0.000000 5.549387 3.934922 4.936810 2.746576 4.662851 3.739763 5.681464 4.411897 5.546838 4.316003 2.970319 6.925753 4.426419 6.710944 3.352915 4.283877 2.982113 7.889903 3.766910 7.792503 2.184562 4.073425 1.103303 4.417367 3.014051 7.314316 5.298013 6.955786 4.229197 2.889181 5.659129 4.994053 4.996486 3.029045 8.882841 4.299573 8.729468 2.558009 3.108693 4.772413 4.655242 1.786428 0.000000 7.282375 5.429147 6.412621 3.478067 6.434002 5.528338 7.437263 6.115272 7.258556 5.934780 4.671100 8.647132 5.932559 8.343388 4.102588 5.404964 4.424190 9.578532 5.113722 9.438917 2.178436 4.619333 1.105823 5.009350 4.594724 9.010996 6.683130 8.493494 4.612229 3.606959 7.306949 6.093517 6.027445 4.130834 10.553871 5.349441 10.328817 2.431608 2.552720 5.527615 4.804418 1.777663 1.795013 0.000000 6.038278 5.354439 4.530998 2.864536 5.948477 5.937322 7.382428 7.226130 8.007009 5.032285 5.191077 8.254643 7.801612 9.361554 4.296319 5.063972 5.965101 9.577781 7.234453 10.065174 2.918115 2.214033 4.132844 1.104740 4.282539 8.066924 8.844357 9.980072 4.696204 4.933909 5.482329 4.872482 6.108062 5.797703 10.343784 7.946303 11.130516 2.119176 3.455157 3.093061 2.574347 5.039771 4.198508 4.498374 0.000000 4.399979 4.233035 2.894569 2.768345 4.470571 4.781997 5.915463 6.146864 6.728887 3.575786 4.321799 6.680410 6.970549 8.090301 3.994492 4.215659 5.427733 8.052036 6.651152 8.665246 3.549280 2.174697 4.554349 1.103166 3.402912 6.405210 8.026181 8.825379 4.630238 4.728950 3.746815 3.866576 5.313042 5.540403 8.770639 7.533423 9.747780 3.144357 4.336905 2.486753 3.105119 5.325929 4.284220 5.223932 1.793227 0.000000 6.002012 5.453491 4.094686 3.476169 6.088680 6.511569 7.444997 7.839744 8.337091 4.973700 6.074832 8.047731 8.666613 9.654012 4.614798 4.980424 7.111280 9.408871 8.333111 10.125711 4.121067 2.181689 5.476347 1.105787 5.161882 7.634362 9.702331 10.419826 4.852479 5.524227 5.218535 4.412996 5.990403 7.132553 10.023494 9.172769 11.188245 3.641477 4.511630 2.462270 2.522609 6.212678 5.520579 6.033229 1.782242 1.791447 0.000000 C20H23NO3 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 0 302.2188999999998 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,15,16,8,9,6,7,10,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:47OOO1NCC3C3C3C3C3C3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s2s3s5;s6;s7;s8;s9;s4;s2s15;s11;s12;s13s17;s14s18;s4;s4;s21;s22;s11;s12;s13;s14;s15;s15;s1;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3584721 0.1801446 0.1495977 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= 18145 NPrTT= 92379 LenC2= 16086 LenP2D= 50211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.40D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 278 278 278 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1054.53353983665 -1054.67675496936 -0.143215132719 -1054.78036159518 -0.103606625819 -1053.85504136854 0.925320226645 -1054.87861879474 -1.023577426199 -1054.95143341113 -0.072814616393 -1054.96295420093 -0.011520789797 -1054.96417932728 -0.001225126347 -1054.96423204316 -0.000052715884 -1054.96425172491 -0.000019681751 -1054.96441244100 -0.000160716086 -1054.96441946717 -0.000007026179 -1054.96441646745 0.000002999725 -1054.96441980199 -0.000003334536 -1054.96441993908 -0.000000137100 -1054.96441994052 -0.000000001432 -1054.96441994077 -0.000000000252 -1054.96441994081 -0.000000000044 -1054.96441994082 -0.000000000010 -1054.96441994 19 1.049697667371e+03 -6.670373379964e+03 2.459642962196e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267940 IEndB= 267940 NGot= 402653184 MDV= 402483967 LenX= 402483967 LenY= 402401730 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652424 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= 790000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 5.11D+02 9.39D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 9.67D+01 1.70D+00. 141 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 5.96D-01 5.35D-02. 141 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 2.16D-04 9.25D-04. 89 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 4.01D-08 1.17D-05. 10 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 5.61D-12 1.66D-07. 2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 3.37D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 665 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.810 25.288 260.172 39.388 -5.875 176.609 438.832 47.136 508.288 113.655 -35.031 337.360 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9904.200S Mon May 1 00:29:52 2017 -18.81890 -18.77767 -18.75454 -13.99117 -10.04177 -9.98112 -9.96425 -9.93184 -9.91896 -9.91711 -9.91409 -9.91377 -9.91179 -9.91093 -9.90820 -9.90790 -9.90735 -9.90707 -9.90697 -9.90677 -9.90625 -9.90537 -9.88101 -9.87840 -1.02521 -0.95278 -0.92330 -0.83921 -0.80754 -0.76837 -0.72992 -0.71028 -0.69289 -0.68486 -0.67443 -0.65364 -0.64861 -0.62892 -0.58897 -0.57387 -0.55835 -0.54317 -0.53025 -0.51982 -0.51786 -0.49716 -0.48786 -0.46792 -0.45122 -0.43929 -0.43647 -0.43170 -0.42100 -0.41304 -0.40551 -0.40271 -0.39163 -0.38918 -0.38204 -0.38001 -0.37476 -0.37174 -0.36625 -0.36131 -0.34690 -0.34419 -0.33662 -0.32489 -0.31927 -0.31881 -0.31512 -0.31307 -0.31181 -0.30614 -0.29974 -0.29671 -0.29220 -0.28729 -0.28176 -0.26800 -0.25897 -0.25130 -0.23296 -0.22291 -0.21335 -0.19387 -0.16637 -0.06593 -0.05897 -0.05282 -0.02571 0.00124 0.03765 0.05503 0.07797 0.08383 0.08563 0.09276 0.09911 0.10166 0.10642 0.11260 0.11733 0.12271 0.12442 0.12975 0.13132 0.13533 0.13828 0.14070 0.14102 0.14482 0.15025 0.15720 0.16247 0.16717 0.17086 0.17417 0.18259 0.18832 0.18961 0.19574 0.19601 0.20224 0.20568 0.20658 0.20932 0.21806 0.21972 0.22658 0.23000 0.24056 0.24585 0.25014 0.25835 0.26088 0.27182 0.27747 0.27907 0.28025 0.28869 0.29149 0.29597 0.30336 0.30439 0.30679 0.31244 0.32628 0.33044 0.33520 0.33982 0.34300 0.35109 0.35583 0.35858 0.36281 0.36644 0.37176 0.37437 0.37998 0.38011 0.39169 0.39451 0.40077 0.40438 0.41369 0.41406 0.41858 0.42159 0.43122 0.43515 0.44680 0.45274 0.45326 0.45746 0.46387 0.46684 0.48807 0.49306 0.50116 0.50218 0.51497 0.51718 0.51989 0.52564 0.53780 0.53913 0.56154 0.56598 0.57688 0.59622 0.60549 0.60990 0.61320 0.63017 0.64953 0.65303 0.66914 0.69062 0.69382 0.71562 0.72304 0.75551 0.76257 0.78774 0.80085 0.81364 0.82199 0.82654 0.84848 0.85902 0.86742 0.88271 0.88938 0.90466 0.91114 0.92383 0.93392 0.93956 0.94439 0.95357 0.95848 0.97458 0.98117 0.98941 0.99990 1.00183 1.00918 1.01539 1.03822 1.05296 1.06630 1.07456 1.08995 1.10551 1.12215 1.13225 1.14524 1.15358 1.16151 1.16624 1.18180 1.18866 1.19883 1.21926 1.23202 1.24117 1.26081 1.27423 1.28157 1.30310 1.32565 1.36332 1.37299 1.40263 1.42406 1.47126 1.49854 1.53092 1.70580 1.78089 1.84180 22.27330 22.45149 22.45797 22.48468 22.53247 22.53641 22.56913 22.58194 22.59371 22.61806 22.62330 22.64947 22.65783 22.67745 22.68041 22.71593 22.73894 22.75155 22.80175 22.81744 31.54065 41.51865 41.53737 41.59055 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 O O O 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 -0.422257 -0.216043 -0.276787 -0.113606 -0.370051 0.404037 0.403450 0.172227 0.178630 0.249244 -0.438267 -0.447057 -0.399761 -0.400473 -0.310355 -0.328402 -0.240148 -0.235359 -0.237774 -0.233722 -0.294872 -0.301904 -0.708733 -0.691036 0.258775 0.257610 0.238472 0.238950 0.181179 0.228806 0.368825 0.236160 0.229563 0.228029 0.227077 0.225784 0.225738 0.204640 0.175672 0.212178 0.181798 0.207234 0.262247 0.211383 0.203854 0.244913 0.210131 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 O O O N C C C C C C C C C C C C C C C C C C C C -0.053431 -0.216043 -0.276787 -0.113606 -0.370051 0.404037 0.403450 0.172227 0.178630 0.249244 -0.179492 -0.189447 -0.161288 -0.161523 0.099630 0.137320 -0.012119 -0.008281 -0.011990 -0.007984 0.085440 0.092072 -0.027869 -0.032138 0.00000 9.26392545e-01 1.30844874e-02 -1.48132685e+00 2.61809826e+02 2.52877175e+01 2.60171718e+02 3.93877461e+01 -5.87535955e+00 1.76608992e+02 -11.3828 -7.0172 -0.0006 0.0002 0.0008 4.8842 7.7282 19.4600 36.6278 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.5776 18.9429 36.4284 44.9857 49.6772 56.8063 70.9398 77.8164 93.4504 122.8455 148.5393 168.1967 188.0908 200.3189 214.9759 216.6556 252.8724 270.5225 292.4732 299.6116 308.8391 336.6582 352.8108 386.0365 407.5306 420.2606 423.6014 433.1727 452.4746 467.4100 480.2947 510.5919 531.4420 569.2284 586.1084 591.8674 617.7528 671.6129 693.5198 701.1163 729.9003 749.9959 761.2276 766.8560 778.7023 788.4332 799.6437 810.8949 816.7278 881.8941 895.5771 907.8553 912.2442 915.6564 935.6913 952.7169 956.9910 981.3832 986.1927 988.2349 997.3408 1021.1566 1025.5853 1032.5115 1033.2710 1065.2074 1077.3877 1084.2654 1094.7396 1098.2681 1106.1662 1125.4056 1159.0101 1166.8792 1172.8875 1179.7746 1184.9475 1199.5753 1203.9059 1239.5368 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