Gaussian 09 GINC-KIMIK2022 CBGUSER 000122190 EM64L-G09RevD.01 27-Aug-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 389.1025699999998 0 1 AuxInfo=1/0/N:21,22,13,15,16,18,19,11,10,9,17,12,20,6,8,5,7,14,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,18.3,21.1/rA:46IOO1NCCCCCCCC3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s5;s6s10;s8;s4;s2s3s7;s12;s12;s2;s15;s16;s1s18s19;s17;s17;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26212.inp" -scrdir="/scratch/" chk=000122190.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000122190 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 46 127 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 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 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 5 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 15 15 16 16 17 17 17 18 18 19 19 21 21 21 22 22 22 20 14 17 14 5 6 13 7 10 23 9 11 24 8 14 25 9 12 26 27 28 11 29 30 31 32 15 16 33 34 35 18 36 19 37 21 22 38 20 39 20 40 41 42 43 44 45 46 2.0777 1.3634 1.4311 1.2236 1.4764 1.4728 1.4604 1.5519 1.5344 1.0967 1.5453 1.5322 1.096 1.5541 1.5062 1.0997 1.5505 1.522 1.1007 1.0975 1.0955 1.5311 1.0948 1.0965 1.0966 1.0948 1.393 1.3931 1.0957 1.0955 1.0947 1.3949 1.0866 1.3949 1.0837 1.5211 1.5212 1.0972 1.3949 1.0871 1.3948 1.087 1.094 1.0953 1.0956 1.0951 1.094 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A91 14 5 5 6 4 4 4 7 7 10 4 4 4 9 9 11 5 5 5 8 8 14 7 7 7 9 9 12 6 6 6 8 8 27 5 5 5 11 11 29 6 6 6 10 10 31 8 8 15 4 4 4 33 33 34 2 2 3 12 12 18 12 12 19 2 2 2 21 21 22 15 15 20 16 16 20 1 1 18 17 17 17 41 41 42 17 17 17 44 44 45 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 6 13 13 7 10 23 10 23 23 9 11 24 11 24 24 8 14 25 14 25 25 9 12 26 12 26 26 8 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 3 7 7 18 36 36 19 37 37 21 22 38 22 38 38 20 39 39 20 40 40 18 19 19 41 42 43 42 43 43 44 45 46 45 46 46 115.4485 102.7836 112.9732 112.9434 107.7301 104.0284 112.3022 111.4501 109.4066 111.7825 106.1504 104.4246 112.8035 112.5275 108.8135 111.9771 112.2984 108.7846 107.7645 112.2812 107.7297 107.7822 111.3353 113.2467 106.2086 116.3847 104.3382 104.0869 112.6434 109.6332 107.0369 109.2599 111.6648 106.3916 104.6211 112.8992 110.6133 111.8982 109.4483 107.3614 104.5956 110.6385 112.811 109.3741 112.027 107.3932 119.8865 119.8408 120.2727 109.9738 109.9919 113.994 106.6161 107.9956 107.9806 126.4107 109.5316 124.0576 119.8566 120.8187 119.3245 119.8624 122.6865 117.4413 109.2237 109.2191 108.7239 111.8704 107.948 109.7969 120.0066 118.7945 121.1989 120.0011 118.8298 121.1686 119.9839 120.0156 120.0005 111.4354 110.3325 110.8664 108.6546 108.7553 106.6481 110.8512 112.5132 110.883 107.1874 108.3792 106.8185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 17 17 14 14 14 6 6 6 13 13 13 5 5 5 13 13 13 5 5 5 6 6 6 4 4 4 10 10 10 23 23 23 4 4 4 7 7 7 23 23 23 4 4 4 11 11 11 24 24 24 4 4 4 9 9 9 24 24 24 5 5 5 14 14 14 25 25 25 5 5 8 8 25 25 7 7 7 12 12 12 26 26 26 7 7 9 9 26 26 5 5 5 29 29 29 30 30 30 8 8 16 16 8 8 15 15 12 12 36 36 12 12 37 37 2 2 2 22 22 22 38 38 38 2 2 2 21 21 21 38 38 38 15 15 39 39 16 16 40 40 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 14 14 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 3 7 21 22 38 7 10 23 7 10 23 9 11 24 9 11 24 33 34 35 33 34 35 8 14 25 8 14 25 8 14 25 11 29 30 11 29 30 11 29 30 8 27 28 8 27 28 8 27 28 10 31 32 10 31 32 10 31 32 9 12 26 9 12 26 9 12 26 2 3 2 3 2 3 6 27 28 6 27 28 6 27 28 15 16 15 16 15 16 6 31 32 6 31 32 6 31 32 18 36 18 36 19 37 19 37 20 39 20 39 20 40 20 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 1 19 1 19 1 18 1 18 -30.0006 149.9854 178.6773 -58.6832 61.1107 -75.4912 42.908 163.9658 162.4796 -79.1211 41.9367 76.5459 -42.5541 -164.3788 -161.4048 79.4951 -42.3296 -63.2465 179.6243 58.1918 -179.3777 63.4931 -57.9393 57.068 -67.8455 175.5581 -56.4507 178.6358 62.0394 179.4152 54.5017 -62.0947 -26.4929 -148.4044 91.2666 89.3194 -32.5921 -152.9211 -147.8976 90.1908 -30.1382 -60.3992 177.7118 62.7073 53.2339 -68.6552 176.3404 177.9373 56.0482 -58.9562 25.4035 -92.2667 147.4058 -89.2812 153.0485 32.7211 147.7711 30.1008 -90.2266 -38.978 -172.3738 74.0021 83.9891 -49.4067 -163.0308 -157.4886 69.1156 -44.5085 -116.8557 63.1307 118.2206 -61.793 -0.2707 179.7157 40.9482 163.0483 -79.5355 172.7662 -65.1338 52.2825 -73.2029 48.8971 166.3134 -79.0897 100.9308 149.982 -29.9974 35.8088 -144.1706 0.7191 119.2515 -121.7957 123.2847 -118.1829 0.77 -117.834 0.6984 119.6512 -179.9783 0.1549 0.001 -179.8657 179.9828 -1.1852 0.0035 178.8355 -0.0054 -179.9724 179.8634 -0.1036 -0.0036 179.754 -178.896 0.8616 -178.7623 -57.9686 59.9508 60.1984 -179.0078 -61.0885 -60.7083 60.0855 178.0049 -173.6097 66.3795 -53.1826 -52.5678 -172.5786 67.8593 67.2601 -52.7507 -172.3128 179.9646 0.0053 -0.0692 179.9714 -179.9601 -0.0007 0.2881 -179.7526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16110 NPrTT= 80319 LenC2= 14783 LenP2D= 46844. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 269 RedAO= T EigKep= 7.63D-04 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00248 0.00432 0.00473 0.00493 0.00746 0.00793 0.00892 0.01092 0.01535 0.01861 0.02145 0.02153 0.02157 0.02158 0.02163 0.02171 0.02177 0.02186 0.02214 0.02391 0.02822 0.03062 0.03563 0.03893 0.04091 0.04278 0.04447 0.04696 0.04795 0.04917 0.05185 0.05218 0.05278 0.05476 0.05552 0.05612 0.05665 0.05708 0.05743 0.05802 0.05869 0.05943 0.06259 0.06882 0.06925 0.06938 0.07033 0.07651 0.07854 0.08212 0.08367 0.08516 0.09114 0.09927 0.11657 0.12106 0.14544 0.15134 0.15564 0.15756 0.15950 0.15991 0.15999 0.16000 0.16000 0.16001 0.16008 0.16016 0.16041 0.16051 0.16106 0.16338 0.17292 0.17807 0.18912 0.19756 0.22006 0.22645 0.23941 0.24668 0.24987 0.25204 0.25355 0.25721 0.26421 0.26567 0.26832 0.28102 0.28357 0.28716 0.29499 0.30221 0.30862 0.31199 0.31895 0.32287 0.33703 0.33817 0.33903 0.33972 0.34041 0.34064 0.34072 0.34125 0.34136 0.34156 0.34182 0.34185 0.34195 0.34216 0.34268 0.34269 0.34320 0.34341 0.34406 0.34828 0.35152 0.35187 0.35192 0.35304 0.36941 0.37490 0.40108 0.42257 0.42854 0.46437 0.46500 0.46711 0.47854 0.52996 0.92603 RFO step: Lambda=-2.53808664D-08. 1 2 0.00100627 0.00000073 0.00000044 0.00000003 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 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 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 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2.12670 2.08750 2.06896 2.11679 2.09380 2.07233 1.83852 1.89776 1.86417 1.99319 1.94522 1.91835 2.07276 2.10075 2.10965 2.08433 2.09317 2.10566 2.08952 2.08469 2.10898 1.91896 1.93412 1.93204 1.89297 1.89175 1.89295 1.91906 1.93043 1.92917 1.89085 1.89074 1.90269 -0.05536 3.08948 2.71317 -1.42653 0.64282 -1.32118 0.76427 2.89778 2.80561 -1.39212 0.74139 1.31073 -0.77845 -2.89196 -2.82065 1.37335 -0.74016 -1.09615 3.13784 1.02155 -3.12356 1.11042 -1.00586 1.10613 -1.07316 -3.09131 -0.89972 -3.07900 1.18603 -3.09297 1.01093 -1.00722 -0.45324 -2.58261 1.62345 1.57183 -0.55755 -2.63467 -2.55885 1.59496 -0.48216 -1.08592 3.07862 1.01961 0.91683 -1.20181 3.02237 3.11391 0.99527 -1.06374 0.49083 -1.58701 2.61199 -1.54187 2.66347 0.57928 2.57272 0.49488 -1.58931 -0.82683 -3.11749 1.17088 1.29452 -0.99614 -2.99095 -2.89640 1.09612 -0.89869 -1.22454 1.92050 2.92144 -0.21671 0.80478 -2.33336 0.82115 2.94706 -1.25338 3.09666 -1.06061 1.02213 -1.14945 0.97646 3.05920 -1.41398 1.72887 2.62167 -0.51867 0.57043 -2.56991 -0.02371 2.04915 -2.13429 2.10013 -2.11019 -0.01045 -2.08479 -0.01193 2.08781 3.13661 -0.01339 -0.00617 3.12702 3.13957 -0.02692 -0.00078 3.11592 0.00724 3.14082 -3.12603 0.00755 0.00645 3.13891 -3.11054 0.02192 -3.12054 -1.02804 1.07299 1.08158 -3.10910 -1.00807 -1.10528 0.98722 3.08825 3.13603 1.04844 -1.06050 -1.09986 3.09574 0.98680 1.10112 -0.98647 -3.09541 3.13866 -0.00133 0.00512 -3.13487 3.13782 -0.00537 0.00543 -3.13776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.006809 0.001006 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.623476e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 15 15 16 16 17 17 17 18 18 19 19 21 21 21 22 22 22 20 14 17 14 5 6 13 7 10 23 9 11 24 8 14 25 9 12 26 27 28 11 29 30 31 32 15 16 33 34 35 18 36 19 37 21 22 38 20 39 20 40 41 42 43 44 45 46 2.1594 1.4007 1.509 1.2509 1.4945 1.5001 1.4801 1.5664 1.5724 1.1024 1.5509 1.5738 1.1041 1.5657 1.5282 1.1076 1.5526 1.531 1.1096 1.1072 1.103 1.5664 1.1048 1.1044 1.1044 1.1047 1.4193 1.4173 1.1046 1.1045 1.1168 1.4135 1.098 1.4126 1.0925 1.5301 1.5355 1.1061 1.4108 1.0939 1.4105 1.0936 1.1052 1.1033 1.1044 1.1056 1.1027 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A91 14 5 5 6 4 4 4 7 7 10 4 4 4 9 9 11 5 5 5 8 8 14 7 7 7 9 9 12 6 6 6 8 8 27 5 5 5 11 11 29 6 6 6 10 10 31 8 8 15 4 4 4 33 33 34 2 2 3 12 12 18 12 12 19 2 2 2 21 21 22 15 15 20 16 16 20 1 1 18 17 17 17 41 41 42 17 17 17 44 44 45 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 6 13 13 7 10 23 10 23 23 9 11 24 11 24 24 8 14 25 14 25 25 9 12 26 12 26 26 8 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 3 7 7 18 36 36 19 37 37 21 22 38 22 38 38 20 39 39 20 40 40 18 19 19 41 42 43 42 43 43 44 45 46 45 46 46 116.9078 101.3872 114.0753 114.46 107.0459 105.2294 110.5061 112.1552 108.7547 112.9558 107.5743 104.7404 109.8357 112.3307 109.5794 112.5504 109.8546 108.2114 108.0637 113.8691 109.5729 107.0823 110.344 113.6348 104.3931 115.2735 106.8332 105.3943 110.8917 110.1983 107.3847 109.4835 110.3486 108.4843 103.8853 112.2091 109.8557 112.683 111.1582 107.0917 103.7117 110.5818 111.7045 110.9971 112.6053 107.2896 118.965 123.1886 117.8464 109.0364 109.0133 114.8711 107.769 107.9894 107.9394 123.0034 109.2729 127.7234 121.8505 119.6025 118.5452 121.2817 119.9626 118.7406 105.3369 108.7399 106.8081 114.1997 111.4562 109.9089 118.7587 120.3652 120.8745 119.4221 119.9304 120.6454 119.7195 119.4418 120.8386 109.9493 110.8143 110.6956 108.4612 108.3892 108.4596 109.943 110.6079 110.5391 108.3372 108.3303 109.0204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 17 17 14 14 14 6 6 6 13 13 13 5 5 5 13 13 13 5 5 5 6 6 6 4 4 4 10 10 10 23 23 23 4 4 4 7 7 7 23 23 23 4 4 4 11 11 11 24 24 24 4 4 4 9 9 9 24 24 24 5 5 5 14 14 14 25 25 25 5 5 8 8 25 25 7 7 7 12 12 12 26 26 26 7 7 9 9 26 26 5 5 5 29 29 29 30 30 30 8 8 16 16 8 8 15 15 12 12 36 36 12 12 37 37 2 2 2 22 22 22 38 38 38 2 2 2 21 21 21 38 38 38 15 15 39 39 16 16 40 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 14 14 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 3 7 21 22 38 7 10 23 7 10 23 9 11 24 9 11 24 33 34 35 33 34 35 8 14 25 8 14 25 8 14 25 11 29 30 11 29 30 11 29 30 8 27 28 8 27 28 8 27 28 10 31 32 10 31 32 10 31 32 9 12 26 9 12 26 9 12 26 2 3 2 3 2 3 6 27 28 6 27 28 6 27 28 15 16 15 16 15 16 6 31 32 6 31 32 6 31 32 18 36 18 36 19 37 19 37 20 39 20 39 20 40 20 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 1 19 1 19 1 18 1 -3.1648 177.0193 155.4692 -81.718 36.8444 -75.6986 43.7914 166.0258 160.7556 -79.7543 42.48 75.1011 -44.5981 -165.6936 -161.616 78.6847 -42.4107 -62.8163 179.7734 58.5198 -178.9722 63.6174 -57.6362 63.3777 -61.492 -177.1228 -51.5518 -176.4214 67.9477 -177.2124 57.9179 -57.7129 -25.9746 -147.9801 93.0103 90.0578 -31.9477 -150.9573 -146.6114 91.3831 -27.6265 -62.2309 176.3817 58.4011 52.5174 -68.8701 173.1494 178.4001 57.0127 -60.9679 28.1167 -90.9351 149.648 -88.345 152.6032 33.1863 147.4027 28.3509 -91.066 -47.3817 -178.6279 67.0756 74.1611 -57.0851 -171.3816 -165.9547 62.7991 -51.4974 -70.197 109.9982 167.3529 -12.452 46.0725 -133.7323 47.0622 168.869 -71.7971 177.4455 -60.7478 58.5862 -65.84 55.9667 175.3007 -81.1135 98.9557 150.1111 -29.8198 32.5849 -147.3459 -1.3512 117.4151 -122.2777 120.3391 -120.8946 -0.5874 -119.4402 -0.6739 119.6333 179.7135 -0.7669 -0.352 179.1676 179.8873 -1.5436 -0.0443 178.5248 0.4138 179.958 -179.1107 0.4335 0.3674 179.8445 -178.2187 1.2584 -178.778 -58.8852 61.4942 61.9808 -178.1264 -57.747 -63.3127 56.5801 176.9595 179.6505 60.0467 -60.7975 -63.0478 177.3484 56.5041 63.0586 -56.5452 -177.3895 179.8331 -0.0775 0.2913 -179.6193 179.7842 -0.3048 0.3109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 389.1025699999998 AuxInfo=1/0/N:21,22,13,15,16,18,19,11,10,9,17,12,20,6,8,5,7,14,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,18.3,21.1/rA:46IOO1NCCCCCCCC3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s5;s6s10;s8;s4;s2s3s7;s12;s12;s2;s15;s16;s1s18s19;s17;s17;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.707881 0.000000 7.149096 2.310057 0.000000 8.972655 4.174678 2.861771 0.000000 8.656762 3.402322 3.013680 1.476440 0.000000 8.704558 5.009566 3.714933 1.472765 2.304602 0.000000 7.143727 2.345320 2.414487 2.446220 1.551943 2.891286 0.000000 6.385572 3.460594 3.074020 2.925963 2.579571 2.576206 1.554136 0.000000 7.209146 4.514365 3.287824 2.413128 2.872574 1.545324 2.563719 1.550465 0.000000 9.283952 4.657246 4.459865 2.373314 1.534416 2.423690 2.550415 3.023616 3.237346 0.000000 9.302643 5.533505 4.795573 2.375079 2.425844 1.532221 3.228429 3.012519 2.559305 1.531087 0.000000 4.863603 3.526934 3.460500 4.278672 3.940253 3.964020 2.568831 1.521969 2.611066 4.483660 4.487447 0.000000 10.403786 5.234333 3.897805 1.460415 2.448638 2.445147 3.758927 4.369278 3.729129 3.019444 3.026151 5.738990 0.000000 6.878692 1.363410 1.223554 2.946462 2.486457 3.747262 1.506168 2.541439 3.292257 3.859350 4.480897 2.965168 4.116688 0.000000 4.341318 3.900285 4.530882 5.373786 4.730417 5.076550 3.294056 2.523808 3.838276 5.075360 5.281953 1.392986 6.815627 3.782448 0.000000 4.341530 4.010547 3.422795 4.755156 4.770168 4.463124 3.486310 2.523303 2.986046 5.516533 5.333871 1.393077 6.166915 3.376126 2.416109 0.000000 7.455203 1.431099 2.783974 4.954485 4.351357 6.012925 3.608520 4.785325 5.648360 5.727914 6.648899 4.825016 5.761420 2.363000 5.225271 5.059835 0.000000 3.026372 4.652298 5.370896 6.619072 6.042552 6.331777 4.548646 3.807365 4.977814 6.466089 6.636277 2.412639 8.071205 4.738166 1.394905 2.789693 5.801748 0.000000 3.026760 4.745085 4.475918 6.127542 6.073728 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9.660567 2.474595 3.283677 4.421888 4.512518 5.750296 4.447080 5.665598 5.827869 6.060356 6.730366 6.213856 4.687421 3.178208 7.100728 6.290156 1.535527 7.935745 7.214626 7.975139 2.573947 0.000000 9.431664 2.606234 3.788588 2.145412 1.102361 3.303633 2.186151 3.513459 3.931058 2.244909 3.402391 4.763643 2.646961 2.709184 5.428128 5.660079 3.865280 6.723163 6.912980 7.362265 4.583552 4.005074 0.000000 9.509706 5.534095 4.576163 2.143234 3.298791 1.104126 3.935256 3.510904 2.184524 3.403003 2.242525 4.775777 2.648725 4.510728 5.963430 5.153022 6.508071 7.197410 6.529778 7.424441 7.822273 6.234548 4.178039 0.000000 7.172990 2.507986 3.225955 3.415874 2.180892 3.844343 1.107564 2.200014 3.505547 2.888279 3.901048 2.867675 4.623775 2.134550 3.126934 4.004384 3.978588 4.356473 5.028362 5.160813 4.607210 4.882131 2.480137 4.925923 0.000000 6.885259 4.498292 4.038209 3.415206 2.779565 2.803215 2.132244 1.109625 2.153969 2.584258 2.624468 2.115968 4.752702 3.482709 2.600496 3.384547 5.887151 3.988852 4.538365 4.766508 6.815871 6.518047 3.744793 3.784965 2.396500 0.000000 7.253310 5.571597 4.152282 3.432878 3.855428 2.194764 3.511961 2.187028 1.107191 3.899357 2.918117 2.868338 4.647291 4.249499 3.990512 3.196622 6.656689 5.057135 4.442830 5.227280 7.933152 6.902284 4.936022 2.507910 4.330871 2.451241 0.000000 7.259468 4.350236 2.615703 2.649616 3.350591 2.155021 2.903236 2.194999 1.102972 4.096814 3.523208 2.863694 3.917805 3.007717 4.259531 2.827246 5.188937 5.277221 4.189288 5.232461 6.589822 5.300504 4.248605 2.488371 3.936076 3.079426 1.793535 0.000000 8.844191 4.639623 5.152373 3.362026 2.237478 3.247666 2.700503 2.937176 3.644201 1.104837 2.238107 4.179070 4.191562 4.178521 4.410840 5.473248 6.132164 5.795774 6.644615 6.768987 6.787467 6.609137 2.825384 4.243299 2.605018 2.244737 4.148223 4.561014 0.000000 10.379825 4.922677 5.654013 2.965052 2.207210 3.227007 3.501625 4.067134 4.269271 1.104428 2.218626 5.513571 3.132551 4.682211 6.002160 6.642020 6.272111 7.407075 7.936892 8.257467 6.937765 6.367250 2.427591 3.983069 3.675116 3.667667 4.896358 5.038083 1.776985 0.000000 10.446211 6.141429 5.979656 2.952272 3.211796 2.217842 4.288214 4.083012 3.502917 2.216568 1.104413 5.540656 3.105616 5.415457 6.307364 6.423932 7.403750 7.680842 7.773064 8.313692 8.415861 7.302540 3.961970 2.438003 4.884351 3.712338 3.725668 4.329458 2.980805 2.360823 0.000000 8.931127 5.956487 5.531718 3.363997 3.262150 2.232299 3.694005 2.970273 2.694506 2.236996 1.104651 4.225061 4.182073 5.017870 4.832304 5.211932 7.324807 6.154899 6.454085 6.846981 8.337160 7.549664 4.253513 2.814245 4.176503 2.322915 2.633096 3.758698 2.417111 2.974894 1.779087 0.000000 11.027807 4.055877 4.564379 2.115997 2.766403 3.444594 4.019146 4.954078 4.559013 3.658130 4.014578 6.286422 1.104628 4.026407 7.295641 6.824144 4.697935 8.573769 8.171478 8.947111 5.670060 3.960527 2.472855 3.689371 4.728666 5.364093 5.510202 4.555567 4.661049 3.544229 4.073236 5.095607 0.000000 11.057107 5.158268 4.859419 2.115583 3.435404 2.782889 4.554433 4.956125 4.029782 4.028324 3.656774 6.292287 1.104471 4.663904 7.474987 6.650476 5.807473 8.739085 8.035674 8.970119 7.018443 5.036494 3.685582 2.483580 5.488658 5.380904 4.761370 3.960015 5.106266 4.108228 3.532973 4.657040 1.784577 0.000000 11.328082 5.193981 5.476869 2.197375 2.827595 2.831909 4.313450 4.861683 4.304945 2.881435 2.863642 6.360198 1.116833 4.880039 7.302325 7.072252 6.147486 8.673354 8.476282 9.179116 7.112013 5.635675 2.961596 2.954732 5.000918 4.951121 5.019496 4.651264 3.974725 2.579553 2.537567 3.953724 1.797093 1.796396 0.000000 5.274113 5.032283 4.807590 5.469060 4.530541 5.122493 3.323196 2.730416 4.163342 4.521762 4.952741 2.181632 6.850088 4.281580 1.097975 3.428962 6.295548 2.164902 3.911913 3.419623 6.882899 7.373581 5.178209 6.102616 2.853073 2.390337 4.334318 4.773203 3.770498 5.473803 6.013107 4.535729 7.246206 7.551423 7.115045 0.000000 5.265764 4.756321 2.648377 4.553622 4.811699 4.191673 3.685042 2.821077 2.746898 5.626699 5.297435 2.179185 5.914056 3.428123 3.426469 1.092523 5.363093 3.919848 2.161726 3.420649 6.654250 5.886035 5.595865 4.615913 4.384324 3.765623 2.959674 2.166778 5.748870 6.669970 6.246941 5.254092 6.367635 6.021466 6.691906 4.342617 0.000000 7.705316 2.113207 2.430634 5.046134 4.839983 6.047884 4.043409 5.046340 5.574074 6.349742 7.021283 5.061652 5.858069 2.574786 5.756426 4.972430 1.106081 6.304819 5.593842 6.220338 2.191505 2.176687 4.606877 6.702463 4.276008 5.973529 6.547717 5.023381 6.599260 6.935848 7.844352 7.584431 5.419050 6.279125 6.798694 6.194426 4.795365 0.000000 3.183531 6.548479 6.012101 7.597192 6.797199 7.235228 5.378372 4.723457 5.980753 6.980901 7.295585 3.463221 9.043999 5.844971 2.181285 3.921611 7.473694 1.093932 3.447716 2.184264 7.931651 8.735880 7.383691 8.110953 4.936103 4.676275 5.979506 6.307791 6.261013 7.950463 8.368744 6.799066 9.388797 9.644728 9.443124 2.491266 5.013773 7.061852 0.000000 3.171756 6.356121 4.485009 6.961675 6.987784 6.594114 5.612077 4.767434 5.078945 7.737344 7.519681 3.452440 8.352464 5.261879 3.907652 2.175497 6.729436 3.445908 1.093594 2.181293 7.761807 7.540348 7.687925 7.041501 5.961681 5.496922 5.045209 4.640754 7.614034 8.813252 8.522897 7.279728 8.729147 8.491923 9.122133 5.005504 2.483649 5.897289 4.354516 0.000000 9.596826 3.396840 4.851603 6.687131 6.234150 7.937887 5.766765 7.082653 7.754279 7.664634 8.666974 7.230333 7.145392 4.566823 7.661773 7.366404 2.171731 8.184272 7.910281 8.293983 1.105156 2.847477 5.578956 8.638218 5.673432 7.827675 8.794537 7.345853 7.870415 7.963049 9.378523 9.344458 6.385806 7.699446 7.943010 7.859896 7.303152 2.553914 8.729892 8.262257 0.000000 8.406329 2.649236 4.363473 6.228935 5.451567 7.317393 4.739257 6.030354 6.994707 6.730950 7.842794 6.066550 6.947093 3.808417 6.252790 6.415909 2.181352 6.756510 6.913360 7.064692 1.103342 3.524671 4.891926 8.178829 4.375493 6.645058 7.980125 6.778333 6.715925 7.120613 8.662721 8.379093 6.356883 7.662952 7.639052 6.342258 6.593740 2.523410 7.189195 7.442185 1.791922 0.000000 9.904274 2.670237 4.770295 5.766896 5.084749 7.081451 4.901406 6.394189 7.139073 6.375449 7.555081 6.831965 6.120017 4.061235 7.209543 7.291916 2.180683 7.968473 8.047503 8.352275 1.104443 2.826007 4.251397 7.863259 4.687001 6.959920 8.211347 6.954604 6.568952 6.519387 8.195709 8.281718 5.325598 6.856252 6.744508 7.181014 7.298776 3.107557 8.471620 8.597515 1.792004 1.791326 0.000000 10.157575 3.440956 4.058931 5.451450 5.615021 6.754228 5.496878 6.660115 6.781315 7.163467 7.798545 7.088602 5.632655 4.146682 7.968145 7.018022 2.176797 8.692630 7.825137 8.615972 2.857266 1.105644 5.098212 7.162945 5.907260 7.554756 7.829054 6.155203 7.711709 7.453696 8.350071 8.616410 4.865577 5.864627 6.597658 8.305882 6.568584 2.534402 9.488796 8.032414 2.686256 3.862133 3.215133 0.000000 9.431670 2.726722 2.766038 3.790176 4.203030 5.026446 4.177834 5.189570 5.099156 5.747761 6.177062 5.794621 4.091859 2.923887 6.849072 5.761770 2.183059 7.725491 6.771744 7.678089 3.521060 1.102707 3.925082 5.388253 4.840047 6.105911 6.139587 4.465621 6.392985 6.138242 6.727844 6.990105 3.532483 4.269616 5.137439 7.203483 5.208713 2.500950 8.614485 7.044149 3.855456 4.348957 3.822242 1.790406 0.000000 10.456910 2.732813 4.001028 4.329912 4.337519 5.778317 4.606196 5.955570 6.117934 5.792607 6.583914 6.707483 4.320144 3.611076 7.547686 6.971229 2.183903 8.498678 7.988305 8.686351 2.815875 1.104989 3.622303 6.269565 4.976032 6.679466 7.217388 5.738248 6.397184 5.912364 7.041842 7.490596 3.417934 4.775497 5.145136 7.674947 6.605111 3.097029 9.253956 8.404537 3.185625 3.820580 2.617579 1.792178 1.797548 0.000000 0.3458752 0.0841422 0.0728767 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 262 262 262 262 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16110 NPrTT= 80319 LenC2= 14661 LenP2D= 46234. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 269 RedAO= T EigKep= 8.46D-04 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 261 262 262 262 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -915.250926879319 -915.051292089527 0.199634789792 -915.440357979634 -0.389065890106 -913.076622101376 2.363735878258 -915.466836296705 -2.390214195329 -915.571112542473 -0.104276245768 -915.697016317988 -0.125903775514 -915.700614420470 -0.003598102483 -915.702286018541 -0.001671598071 -915.702402273734 -0.000116255193 -915.702407025716 -0.000004751982 -915.702407267423 -0.000000241707 -915.702407327789 -0.000000060365 -915.702407330354 -0.000000002565 -915.702407330748 -0.000000000394 -915.702407330796 -0.000000000048 -915.702407330804 -0.000000000009 -915.702407331 17 9.045059987978e+02 -5.900176222520e+03 2.193699135398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=669488088. IVT= 238953 IEndB= 238953 NGot= 939524096 MDV= 279877374 LenX= 279877374 LenY= 279804572 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.42472008e+00 -4.13958854e-02 8.56364826e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 53 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024632895 -0.003328830 -0.002777697 0.006206952 -0.002148136 0.026730700 -0.000232474 -0.010678846 -0.041373782 -0.010793271 -0.008668201 -0.011620657 0.007956973 -0.000048548 -0.005273060 0.018294031 -0.000160521 -0.003886693 0.005275848 0.000176100 0.008512072 -0.009355112 0.013263049 0.002900340 0.004371621 0.001831997 -0.004376522 -0.003056313 0.001187443 0.017884544 -0.005650935 0.016199056 0.008921652 -0.031453303 0.004321819 -0.007052241 -0.001391889 -0.006581919 -0.008153166 0.001058760 0.034370264 0.023028173 0.002694245 -0.000705517 0.004656306 0.007427942 -0.002304676 -0.007670009 0.002553083 -0.035346516 -0.017054559 0.006045357 -0.001523159 0.014973218 0.004757076 -0.000549938 -0.012919756 -0.006070964 0.000929055 0.000090327 0.005386182 0.006402258 0.007547237 -0.009962624 -0.002236579 -0.002937222 -0.002380993 -0.004618979 -0.002605057 -0.003000228 -0.001434870 -0.005500928 0.001481234 -0.002639961 0.002758657 -0.003742316 0.001109629 0.008120608 0.003383279 0.006614726 0.001483053 -0.000540966 -0.004706242 -0.004155072 0.003086223 -0.001358184 0.005927874 -0.003880237 -0.003560950 0.003381463 -0.003735216 0.004996690 -0.001027682 0.003396488 0.005420075 0.001280505 -0.001004788 -0.006196052 0.000501403 -0.000266941 0.003129079 -0.005194076 -0.010713431 0.005936771 0.008586106 -0.003172546 0.000671924 0.005614619 -0.006410941 0.000962550 -0.002910102 0.000836922 0.000950450 -0.008251724 0.004765978 -0.000615243 0.003073190 0.003804937 -0.000456130 -0.003887098 -0.001434771 -0.004479357 -0.003602891 0.006536206 0.000361014 -0.000770210 -0.003975093 -0.000911381 0.005691046 -0.000295417 -0.005869422 -0.000959587 -0.000397333 0.003826385 -0.005610140 -0.001034134 -0.001532177 0.007906837 0.041373782 0.009184758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -915.734505971827 -915.734516541764 -0.000010569937 -915.734515944630 0.000000597134 -915.734516617897 -0.000000673267 -915.734516621847 -0.000000003950 -915.734516623769 -0.000000001922 -915.734516623956 -0.000000000187 -915.734516623984 -0.000000000028 -915.734516624 8 9.030971569413e+02 -5.827160325589e+03 2.158105093887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=669488088. IVT= 238953 IEndB= 238953 NGot= 939524096 MDV= 279877374 LenX= 279877374 LenY= 279804572 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.792467 -18.750196 -13.987892 -10.018391 -9.957614 -9.948703 -9.932735 -9.925775 -9.919196 -9.915601 -9.914588 -9.914297 -9.912880 -9.911167 -9.909786 -9.903643 -9.899916 -9.896705 -9.889982 -9.888559 -9.886757 -0.994363 -0.918554 -0.857886 -0.787398 -0.745813 -0.720819 -0.701270 -0.694144 -0.680345 -0.676448 -0.632555 -0.625240 -0.612701 -0.603487 -0.569782 -0.550234 -0.545216 -0.520209 -0.519326 -0.496213 -0.478580 -0.466692 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 H 1S|2S|24 H 1S|2S|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 1.03565 0.95666 0.71110 1.05709 1.06528 0.30795 0.85980 0.84364 0.01041 0.03336 0.04102 1.13242 0.85924 0.94810 0.92038 1.24305 0.97700 1.19023 0.46319 0.16069 0.39968 1.13251 0.85915 0.97278 0.86507 1.02776 1.30733 1.04866 0.35051 0.44825 0.22856 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26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 I O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.078051 -0.293980 -0.240579 -0.071491 -0.185910 -0.142737 -0.280977 -0.195630 -0.506580 -0.495442 -0.485927 0.469357 -0.646704 0.268586 -0.433653 -0.325289 0.042632 -0.175177 -0.191336 -0.354573 -0.688543 -0.686557 0.270546 0.232080 0.260771 0.224548 0.207945 0.243410 0.218078 0.236578 0.232844 0.217087 0.228203 0.229941 0.195981 0.232215 0.246218 0.232618 0.244564 0.245638 0.207918 0.233505 0.219195 0.210694 0.261413 0.210468 0.00000 -1.78633383e+00 -1.55876649e-01 6.53254538e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5404 -0.3962 1.6604 4.8507 -152.8092 -137.9495 -142.7699 -4.0342 1.1174 1.5203 -8.2997 6.5600 1.7396 -4.0342 1.1174 1.5203 -361.5907 -115.7930 -4.7808 -116.3830 -32.6773 -1.3252 -76.6772 -5.0844 -8.2574 5.3884 -9539.5465 -3554.1067 -909.7986 -803.1399 130.5142 -736.6105 -19.5907 139.2006 -53.2251 -2292.0169 -1694.4303 -784.3649 -11.7460 68.1080 -219.3081 0 -915.7345166 8.477E-9 1.23E-5 -6.1706116,4.8772324,1.2933792,-2.9993087,0.8307364,1.1303103 C01 [X(C18H24I1N1O2)] -1.7863338 -0.1558766 0.6532545 @ -0.000004442 -0.000002092 0.000000170 0.000002037 0.000019673 -0.000035685 -0.000001789 -0.000001648 -0.000011842 -0.000014351 0.000021003 0.000028318 -0.000045291 -0.000009137 -0.000013378 0.000004489 -0.000012028 0.000012360 0.000014045 0.000049286 0.000020606 -0.000024754 -0.000035691 0.000007502 0.000009620 -0.000007455 0.000015917 -0.000005415 0.000006105 0.000007317 0.000003677 -0.000004458 0.000003142 0.000004522 -0.000005066 -0.000009748 0.000018449 -0.000000130 -0.000005499 0.000019796 -0.000038729 0.000004062 0.000007317 -0.000007346 -0.000003803 0.000007350 0.000004659 0.000013114 -0.000007024 -0.000003591 0.000019638 -0.000009491 -0.000005051 0.000005983 -0.000014216 0.000002968 0.000000393 0.000021655 -0.000008574 -0.000002621 -0.000005357 0.000017627 -0.000027102 -0.000001504 -0.000019988 -0.000034589 0.000009734 0.000001273 -0.000005220 -0.000001342 0.000002794 0.000004578 0.000003616 -0.000005785 -0.000005432 0.000007889 -0.000004573 0.000000940 0.000002511 0.000010597 0.000003333 -0.000001109 0.000013702 0.000003442 0.000005703 -0.000006739 0.000003490 -0.000000969 -0.000000253 0.000005285 -0.000000926 0.000003091 0.000009463 0.000002274 0.000003108 0.000008527 0.000000815 0.000000606 0.000002990 0.000001539 0.000008295 0.000003158 -0.000003581 0.000008051 0.000008425 0.000005646 -0.000006342 0.000008365 0.000004792 0.000005953 -0.000000438 0.000004167 0.000003400 -0.000001582 0.000002941 -0.000007635 0.000003522 0.000000294 0.000001926 -0.000002017 -0.000002805 -0.000006268 -0.000014924 0.000001324 -0.000008410 -0.000009007 -0.000000783 -0.000002464 -0.000009996 -0.000015084 0.000005358 -0.000007875 -0.000002324 0.000009026 -0.000003333 -0.000003649 0.000010953 0.000000051 389.1025699999998 AuxInfo=1/0/N:21,22,13,15,16,18,19,11,10,9,17,12,20,6,8,5,7,14,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,18.3,21.1/rA:46IOO1NCCCCCCCC3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s5;s6s10;s8;s4;s2s3s7;s12;s12;s2;s15;s16;s1s18s19;s17;s17;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000122190 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H24INO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 389.1025699999998 0 1 AuxInfo=1/0/N:21,22,13,15,16,18,19,11,10,9,17,12,20,6,8,5,7,14,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,18.3,21.1/rA:46IOO1NCCCCCCCC3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s5;s6s10;s8;s4;s2s3s7;s12;s12;s2;s15;s16;s1s18s19;s17;s17;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27101.inp" -scrdir="/scratch/" chk=000122190-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000122190 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 46 127 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 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 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 5 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000467 0.000102 0.110006 0.025320 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.486030e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1850.2235672644 269 619 269 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.1025699999998 AuxInfo=1/0/N:21,22,13,15,16,18,19,11,10,9,17,12,20,6,8,5,7,14,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,18.3,21.1/rA:46IOO1NCCCCCCCC3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s5;s6s10;s8;s4;s2s3s7;s12;s12;s2;s15;s16;s1s18s19;s17;s17;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.022345 0.000000 6.822322 2.331485 0.000000 9.232115 3.593345 3.361415 0.000000 8.817219 2.963088 3.456254 1.494452 0.000000 8.857051 4.690847 3.949262 1.500103 2.317098 0.000000 7.293879 2.389648 2.497879 2.461606 1.566425 2.894651 0.000000 6.531022 3.791918 2.971584 2.959241 2.563420 2.556018 1.565718 0.000000 7.360580 4.516842 3.225559 2.461832 2.888206 1.550920 2.559734 1.552586 0.000000 9.325664 4.412760 4.833596 2.437267 1.572372 2.469698 2.604558 2.977375 3.266668 0.000000 9.373789 5.335418 5.091892 2.434902 2.471470 1.573849 3.296679 2.992865 2.595614 1.566421 0.000000 5.000780 4.292005 3.140138 4.350992 3.952492 3.954519 2.591843 1.531040 2.604676 4.429526 4.452064 0.000000 10.699315 4.445702 4.539713 1.480100 2.495745 2.505926 3.798785 4.417961 3.800601 3.115294 3.105518 5.830571 0.000000 7.210394 1.400747 1.250945 2.886103 2.507021 3.673667 1.528156 2.592896 3.221949 3.924439 4.511532 3.101321 4.076401 0.000000 4.437843 4.919045 4.248920 5.437164 4.725251 5.063747 3.339050 2.542266 3.851960 4.970999 5.214096 1.419289 6.890697 3.997334 0.000000 4.438474 4.777326 3.021727 4.941890 4.879941 4.552497 3.550415 2.593888 3.050832 5.563026 5.391734 1.417254 6.386442 3.519084 2.429432 0.000000 8.487252 1.508963 2.781639 4.631688 4.312735 5.815609 3.803449 5.062914 5.606446 5.828531 6.656500 5.362878 5.274006 2.480358 6.034143 5.524347 0.000000 3.110282 5.848732 5.051732 6.736599 6.075369 6.362691 4.616390 3.860207 5.032777 6.382935 6.592434 2.475827 8.204755 5.000956 1.413507 2.827704 6.759784 0.000000 3.105922 5.730407 4.062461 6.336961 6.195621 5.954991 4.770833 3.889159 4.437081 6.855357 6.730313 2.466363 7.779821 4.623441 2.814079 1.412558 6.307219 2.453598 0.000000 2.159374 6.196401 4.959553 7.105166 6.691846 6.723395 5.195284 4.371695 5.252894 7.192602 7.234803 2.841428 8.579576 5.250854 2.430487 2.437706 6.872821 1.410807 1.410518 0.000000 9.081280 2.416501 4.182500 5.825753 5.235880 7.050782 4.761208 6.132150 6.888665 6.624157 7.681476 6.360304 6.367725 3.685289 6.761692 6.650725 1.530084 7.389488 7.291046 7.629105 0.000000 9.660567 2.474595 3.283677 4.421888 4.512518 5.750295 4.447080 5.665598 5.827869 6.060356 6.730366 6.213856 4.687421 3.178208 7.100728 6.290156 1.535527 7.935745 7.214625 7.975138 2.573947 0.000000 9.431664 2.606234 3.788588 2.145412 1.102361 3.303633 2.186151 3.513459 3.931058 2.244910 3.402391 4.763643 2.646961 2.709184 5.428128 5.660079 3.865280 6.723163 6.912980 7.362264 4.583551 4.005074 0.000000 9.509706 5.534095 4.576163 2.143234 3.298792 1.104127 3.935256 3.510904 2.184524 3.403003 2.242526 4.775777 2.648725 4.510728 5.963430 5.153023 6.508072 7.197410 6.529777 7.424441 7.822273 6.234548 4.178039 0.000000 7.172990 2.507986 3.225955 3.415874 2.180892 3.844343 1.107564 2.200014 3.505547 2.888279 3.901048 2.867675 4.623775 2.134549 3.126934 4.004384 3.978588 4.356473 5.028362 5.160813 4.607210 4.882131 2.480137 4.925923 0.000000 6.885259 4.498291 4.038209 3.415206 2.779565 2.803215 2.132244 1.109624 2.153968 2.584258 2.624468 2.115968 4.752701 3.482709 2.600496 3.384547 5.887151 3.988852 4.538365 4.766507 6.815871 6.518046 3.744793 3.784965 2.396500 0.000000 7.253310 5.571597 4.152282 3.432877 3.855428 2.194765 3.511960 2.187028 1.107190 3.899356 2.918117 2.868338 4.647290 4.249500 3.990512 3.196623 6.656689 5.057135 4.442830 5.227281 7.933152 6.902284 4.936021 2.507909 4.330870 2.451241 0.000000 7.259468 4.350236 2.615704 2.649615 3.350590 2.155021 2.903236 2.194999 1.102972 4.096814 3.523207 2.863694 3.917805 3.007717 4.259531 2.827247 5.188937 5.277222 4.189288 5.232461 6.589822 5.300504 4.248604 2.488370 3.936076 3.079425 1.793535 0.000000 8.844191 4.639623 5.152373 3.362026 2.237479 3.247666 2.700503 2.937177 3.644201 1.104837 2.238108 4.179070 4.191562 4.178521 4.410840 5.473248 6.132164 5.795775 6.644615 6.768987 6.787467 6.609137 2.825384 4.243300 2.605018 2.244738 4.148223 4.561014 0.000000 10.379825 4.922678 5.654014 2.965053 2.207210 3.227007 3.501625 4.067134 4.269271 1.104429 2.218626 5.513571 3.132551 4.682212 6.002160 6.642020 6.272112 7.407075 7.936892 8.257467 6.937765 6.367250 2.427592 3.983070 3.675117 3.667667 4.896358 5.038082 1.776984 0.000000 10.446212 6.141430 5.979656 2.952272 3.211796 2.217842 4.288214 4.083013 3.502917 2.216568 1.104414 5.540656 3.105615 5.415457 6.307364 6.423932 7.403750 7.680843 7.773064 8.313692 8.415862 7.302540 3.961971 2.438003 4.884352 3.712339 3.725668 4.329457 2.980805 2.360823 0.000000 8.931127 5.956487 5.531718 3.363997 3.262151 2.232299 3.694005 2.970273 2.694506 2.236995 1.104650 4.225061 4.182072 5.017870 4.832303 5.211933 7.324808 6.154899 6.454085 6.846981 8.337160 7.549663 4.253513 2.814246 4.176503 2.322915 2.633096 3.758698 2.417112 2.974894 1.779087 0.000000 11.027808 4.055878 4.564380 2.115997 2.766403 3.444594 4.019146 4.954078 4.559014 3.658130 4.014578 6.286422 1.104628 4.026408 7.295641 6.824145 4.697935 8.573769 8.171478 8.947111 5.670060 3.960528 2.472855 3.689371 4.728666 5.364092 5.510202 4.555567 4.661049 3.544229 4.073236 5.095607 0.000000 11.057106 5.158268 4.859418 2.115583 3.435404 2.782889 4.554432 4.956125 4.029782 4.028324 3.656774 6.292287 1.104471 4.663904 7.474986 6.650476 5.807474 8.739085 8.035673 8.970119 7.018443 5.036494 3.685582 2.483580 5.488657 5.380904 4.761370 3.960014 5.106266 4.108229 3.532973 4.657040 1.784577 0.000000 11.328081 5.193982 5.476869 2.197376 2.827595 2.831908 4.313449 4.861683 4.304945 2.881434 2.863642 6.360197 1.116832 4.880040 7.302325 7.072252 6.147487 8.673354 8.476281 9.179115 7.112013 5.635675 2.961596 2.954732 5.000917 4.951121 5.019496 4.651263 3.974724 2.579553 2.537566 3.953723 1.797093 1.796396 0.000000 5.274114 5.032282 4.807590 5.469060 4.530541 5.122493 3.323196 2.730416 4.163342 4.521761 4.952741 2.181631 6.850088 4.281579 1.097975 3.428962 6.295548 2.164902 3.911914 3.419623 6.882899 7.373580 5.178209 6.102616 2.853073 2.390337 4.334318 4.773202 3.770498 5.473802 6.013107 4.535728 7.246206 7.551422 7.115044 0.000000 5.265764 4.756321 2.648378 4.553622 4.811699 4.191673 3.685042 2.821077 2.746897 5.626699 5.297436 2.179186 5.914057 3.428123 3.426469 1.092524 5.363094 3.919848 2.161726 3.420649 6.654251 5.886035 5.595865 4.615913 4.384325 3.765623 2.959674 2.166779 5.748870 6.669971 6.246941 5.254092 6.367635 6.021465 6.691905 4.342617 0.000000 7.705317 2.113207 2.430634 5.046134 4.839983 6.047885 4.043409 5.046341 5.574075 6.349742 7.021284 5.061653 5.858070 2.574786 5.756426 4.972431 1.106081 6.304820 5.593842 6.220338 2.191506 2.176687 4.606877 6.702463 4.276008 5.973529 6.547717 5.023382 6.599261 6.935848 7.844353 7.584431 5.419051 6.279125 6.798694 6.194426 4.795365 0.000000 3.183531 6.548478 6.012101 7.597191 6.797199 7.235228 5.378372 4.723457 5.980752 6.980901 7.295584 3.463220 9.043999 5.844970 2.181286 3.921610 7.473693 1.093932 3.447717 2.184264 7.931650 8.735880 7.383691 8.110952 4.936103 4.676275 5.979506 6.307791 6.261012 7.950462 8.368744 6.799066 9.388797 9.644727 9.443123 2.491266 5.013773 7.061852 0.000000 3.171756 6.356121 4.485010 6.961674 6.987784 6.594114 5.612077 4.767434 5.078944 7.737344 7.519681 3.452440 8.352464 5.261879 3.907653 2.175497 6.729436 3.445909 1.093594 2.181294 7.761808 7.540348 7.687925 7.041501 5.961681 5.496921 5.045209 4.640755 7.614034 8.813252 8.522897 7.279729 8.729147 8.491922 9.122132 5.005504 2.483648 5.897290 4.354516 0.000000 9.596826 3.396840 4.851602 6.687131 6.234150 7.937886 5.766765 7.082652 7.754279 7.664634 8.666974 7.230333 7.145392 4.566822 7.661773 7.366404 2.171731 8.184272 7.910281 8.293982 1.105156 2.847477 5.578955 8.638218 5.673431 7.827675 8.794536 7.345853 7.870415 7.963049 9.378524 9.344458 6.385807 7.699446 7.943010 7.859895 7.303153 2.553914 8.729892 8.262257 0.000000 8.406329 2.649236 4.363473 6.228935 5.451567 7.317393 4.739257 6.030353 6.994706 6.730949 7.842794 6.066550 6.947093 3.808417 6.252790 6.415909 2.181352 6.756511 6.913360 7.064691 1.103342 3.524671 4.891925 8.178829 4.375493 6.645057 7.980125 6.778333 6.715925 7.120613 8.662721 8.379093 6.356883 7.662952 7.639051 6.342258 6.593740 2.523410 7.189195 7.442186 1.791922 0.000000 9.904274 2.670237 4.770294 5.766896 5.084748 7.081451 4.901406 6.394188 7.139073 6.375449 7.555081 6.831965 6.120017 4.061235 7.209543 7.291916 2.180683 7.968473 8.047503 8.352274 1.104443 2.826007 4.251397 7.863258 4.687001 6.959919 8.211346 6.954604 6.568951 6.519387 8.195710 8.281718 5.325598 6.856252 6.744508 7.181014 7.298777 3.107557 8.471620 8.597515 1.792004 1.791326 0.000000 10.157575 3.440957 4.058931 5.451450 5.615021 6.754228 5.496878 6.660115 6.781315 7.163468 7.798545 7.088603 5.632656 4.146682 7.968145 7.018023 2.176797 8.692630 7.825136 8.615972 2.857266 1.105644 5.098212 7.162945 5.907259 7.554756 7.829054 6.155203 7.711709 7.453697 8.350071 8.616411 4.865578 5.864627 6.597658 8.305882 6.568585 2.534402 9.488796 8.032414 2.686257 3.862133 3.215133 0.000000 9.431670 2.726722 2.766037 3.790176 4.203029 5.026446 4.177834 5.189569 5.099156 5.747761 6.177062 5.794622 4.091859 2.923887 6.849071 5.761771 2.183059 7.725492 6.771743 7.678088 3.521059 1.102706 3.925081 5.388253 4.840047 6.105911 6.139586 4.465621 6.392985 6.138243 6.727844 6.990105 3.532483 4.269616 5.137439 7.203482 5.208713 2.500950 8.614484 7.044149 3.855456 4.348957 3.822242 1.790406 0.000000 10.456910 2.732813 4.001028 4.329912 4.337519 5.778317 4.606196 5.955570 6.117934 5.792607 6.583915 6.707483 4.320145 3.611076 7.547686 6.971229 2.183903 8.498678 7.988305 8.686351 2.815875 1.104989 3.622303 6.269565 4.976032 6.679466 7.217388 5.738249 6.397184 5.912364 7.041842 7.490596 3.417935 4.775498 5.145136 7.674946 6.605112 3.097029 9.253955 8.404537 3.185625 3.820579 2.617578 1.792178 1.797548 0.000000 C18H24INO2 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 0 389.1025699999998 AuxInfo=1/0/N:21,22,13,15,16,18,19,11,10,9,17,12,20,6,8,5,7,14,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,18.3,21.1/rA:46IOO1NCCCCCCCC3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s5;s6s10;s8;s4;s2s3s7;s12;s12;s2;s15;s16;s1s18s19;s17;s17;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3458752 0.0841422 0.0728767 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= 16110 NPrTT= 80319 LenC2= 14661 LenP2D= 46234. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 269 RedAO= T EigKep= 8.46D-04 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 262 262 262 263 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -915.315663228864 -915.317937764534 -0.002274535669 -915.559310387015 -0.241372622481 -914.678753686148 0.880556700867 -915.650175701576 -0.971422015428 -915.731525180582 -0.081349479006 -915.734118713252 -0.002593532670 -915.734317513590 -0.000198800338 -915.734360173498 -0.000042659908 -915.734370025829 -0.000009852331 -915.734370210802 -0.000000184973 -915.734370244327 -0.000000033525 -915.734370249017 -0.000000004691 -915.734370249484 -0.000000000467 -915.734370249531 -0.000000000047 -915.734370249503 0.000000000028 -915.734370250 16 9.030979244017e+02 -5.827161353212e+03 2.158105491297e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=669488536. IVT= 239401 IEndB= 239401 NGot= 939524096 MDV= 279876926 LenX= 279876926 LenY= 279804124 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523363 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=669262825. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 4.00D+02 9.04D+00. AX will form 141 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 1.08D+02 2.08D+00. 138 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 3.23D-01 1.33D-01. 138 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 2.44D-04 1.92D-03. 75 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 2.88D-08 3.18D-05. 5 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.87D-12 2.14D-07. 2 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 6.94D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 637 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.839 -20.940 187.767 0.581 -6.406 182.561 461.184 -39.876 281.290 13.536 -20.392 376.645 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5857.400S 2017-08-27T18:03:03.000+02:00 -18.79245 -18.75021 -13.98784 -10.01839 -9.95762 -9.94870 -9.93273 -9.92576 -9.91919 -9.91560 -9.91458 -9.91429 -9.91287 -9.91116 -9.90978 -9.90364 -9.89991 -9.89670 -9.88998 -9.88855 -9.88675 -0.99436 -0.91856 -0.85787 -0.78739 -0.74581 -0.72082 -0.70127 -0.69414 -0.68034 -0.67645 -0.63255 -0.62525 -0.61270 -0.60349 -0.56978 -0.55023 -0.54521 -0.52021 -0.51932 -0.49621 -0.47858 -0.46668 -0.44528 -0.42609 -0.42382 -0.41576 -0.40698 -0.40591 -0.40017 -0.39546 -0.38745 -0.38023 -0.37845 -0.36437 -0.36116 -0.35879 -0.35588 -0.34818 -0.34544 -0.34165 -0.33563 -0.32863 -0.32500 -0.31533 -0.31273 -0.30722 -0.30531 -0.29953 -0.29134 -0.28452 -0.28047 -0.27708 -0.26803 -0.24946 -0.24559 -0.22962 -0.22923 -0.21646 -0.20203 -0.16850 -0.06064 -0.04307 -0.04154 -0.03493 0.04383 0.05096 0.05405 0.06047 0.06247 0.08088 0.08563 0.09085 0.09349 0.09725 0.09959 0.10550 0.10880 0.11358 0.11821 0.12151 0.12774 0.13659 0.14202 0.14689 0.14896 0.15238 0.15686 0.16145 0.16298 0.16467 0.16806 0.17341 0.17784 0.17958 0.18638 0.19072 0.19513 0.19591 0.20077 0.20308 0.21076 0.21198 0.21726 0.22376 0.23392 0.23549 0.24180 0.25669 0.26431 0.26671 0.27394 0.28067 0.28439 0.28817 0.29120 0.29421 0.30207 0.30705 0.30922 0.31554 0.32184 0.32688 0.32740 0.33372 0.33786 0.34880 0.35249 0.36235 0.36372 0.36759 0.37164 0.38350 0.38812 0.39793 0.39971 0.40312 0.40904 0.41889 0.42729 0.42915 0.43391 0.43809 0.44494 0.44520 0.45846 0.45883 0.46876 0.47622 0.48436 0.48745 0.50012 0.50552 0.51024 0.51243 0.52040 0.53128 0.55275 0.56842 0.58217 0.60132 0.60638 0.62006 0.63550 0.64869 0.65410 0.66766 0.68519 0.71168 0.74668 0.75132 0.76950 0.79072 0.80801 0.81737 0.83141 0.84642 0.85751 0.87646 0.90424 0.90822 0.92444 0.92617 0.94251 0.95516 0.95685 0.96540 0.97285 0.97771 0.98761 0.99077 1.00849 1.02404 1.03807 1.04281 1.05846 1.06452 1.07272 1.09029 1.09404 1.10018 1.11032 1.11856 1.12884 1.14119 1.14684 1.15554 1.16010 1.18375 1.20002 1.21237 1.22346 1.23886 1.26174 1.27588 1.28464 1.29706 1.32411 1.37956 1.40099 1.44867 1.48217 1.54944 1.56033 1.58267 1.74349 1.81538 12.96862 22.32744 22.44038 22.48950 22.52058 22.55632 22.56766 22.59632 22.60041 22.62091 22.62737 22.63404 22.64489 22.68663 22.69046 22.70850 22.71888 22.73673 22.78632 31.55823 41.53880 41.58943 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 I O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.078027 -0.293967 -0.240475 -0.071363 -0.185898 -0.142723 -0.280576 -0.195881 -0.506412 -0.495475 -0.486046 0.469279 -0.646722 0.268417 -0.433649 -0.325074 0.042428 -0.175185 -0.191240 -0.354663 -0.688661 -0.686174 0.270446 0.232047 0.260716 0.224572 0.207881 0.243330 0.218107 0.236569 0.232871 0.217107 0.228193 0.229922 0.195975 0.232218 0.246164 0.232730 0.244555 0.245623 0.207921 0.233529 0.219207 0.210618 0.261345 0.210386 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 I O O N C C C C C C C C C C C C C C C C C C 0.078027 -0.293967 -0.240475 -0.071363 0.084548 0.089324 -0.019860 0.028691 -0.055201 -0.040799 -0.036068 0.469279 0.007367 0.268417 -0.201431 -0.078910 0.275158 0.069371 0.054383 -0.354663 -0.028003 -0.003825 0.00000 1.80078624e+00 -2.52081925e-01 5.79681388e-01 3.04838682e+02 -2.09395192e+01 1.87767259e+02 5.80732202e-01 -6.40583138e+00 1.82561264e+02 -8.3563 -5.1141 -0.0008 -0.0008 -0.0007 6.3969 16.2684 24.4965 36.5932 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8415 24.1587 36.5652 39.2612 58.1364 85.2590 91.4356 113.2873 124.0994 141.2370 150.6168 184.7678 187.8214 195.9330 208.2471 217.4164 248.7583 253.1922 278.3403 286.2383 324.4178 332.6313 354.7897 366.0912 389.1113 402.8383 411.0356 450.2526 479.9127 511.9984 534.6458 561.7746 623.8620 629.3249 648.9326 694.0450 712.9208 733.5612 748.6286 762.0343 782.4832 785.4069 819.3111 827.9625 828.7115 853.7207 882.4390 889.0876 905.9158 928.7205 935.8281 942.2155 948.9858 960.9213 964.0789 965.3895 990.9386 992.0511 1023.5106 1037.9130 1050.1781 1058.4007 1087.2512 1100.8984 1106.2540 1114.4922 1128.4605 1134.3713 1148.6309 1154.2927 1156.8667 1183.7075 1192.8134 1198.7912 1207.8517 1216.3693 1229.2860 1236.3940 1249.5464 1275.2697 1282.6264 1290.3606 1297.1905 1299.5893 1315.7945 1319.3810 1336.8670 1342.2484 1346.8937 1359.7687 1376.9622 1381.6520 1396.6440 1403.1228 1427.2441 1451.3283 1457.1873 1463.9094 1464.9447 1466.2667 1469.3718 1471.7616 1479.6318 1486.2658 1486.8925 1573.1556 1593.4448 1638.7394 2882.5546 2972.8471 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