Gaussian 09 GINC-KIMIK2077 CBGUSER 000037434 EM64L-G09RevD.01 7-May-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 276.2047999999998 0 1 AuxInfo=1/0/N:13,11,10,18,19,20,21,14,16,9,12,8,17,6,5,22,7,15,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,13.3,16.3,18.3,22.1/rA:48O1ONNCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s3s7;s8;s3;s1s3;s2s14;s15;s17;s17;s18;s19;s4s20s21;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s2;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1411.inp" -scrdir="/scratch/" chk=000037434.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 000037434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 15 16 44 12 14 15 22 47 48 7 9 10 23 8 9 11 24 8 12 25 13 26 27 28 11 29 30 31 32 33 34 35 36 37 16 38 39 17 40 41 18 19 20 42 21 43 22 45 22 46 1.2306 1.4217 0.9723 1.4334 1.4713 1.4099 1.4105 1.0113 1.0113 1.5484 1.5313 1.5384 1.0924 1.5499 1.5306 1.5404 1.0922 1.5513 1.5215 1.0974 1.526 1.0971 1.0955 1.0944 1.5353 1.0906 1.0965 1.096 1.0945 1.0948 1.095 1.0947 1.095 1.095 1.5178 1.0935 1.0919 1.4714 1.093 1.095 1.3863 1.3865 1.3949 1.0864 1.3949 1.0865 1.3948 1.0871 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A92 A93 A94 16 12 12 14 22 22 47 7 7 7 9 9 10 8 8 8 9 9 11 5 5 5 8 8 12 6 6 6 7 7 13 5 5 5 6 6 27 5 5 5 11 11 29 6 6 6 10 10 31 3 3 3 7 7 33 8 8 8 35 35 36 3 3 3 16 16 38 1 1 3 2 2 2 14 14 40 15 15 18 17 17 20 17 17 21 18 18 22 19 19 22 4 4 20 2 3 3 3 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 44 14 15 15 47 48 48 9 10 23 10 23 23 9 11 24 11 24 24 8 12 25 12 25 25 7 13 26 13 26 26 6 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 35 36 37 36 37 37 16 38 39 38 39 39 3 17 17 14 40 41 40 41 41 18 19 19 20 42 42 21 43 43 22 45 45 22 46 46 20 21 21 107.5395 116.4572 120.1773 123.3655 120.0367 120.023 119.9393 100.6704 112.0684 113.7449 101.0816 114.5013 113.4452 103.1063 108.1537 114.3361 101.2014 115.5079 113.2468 102.6991 115.341 107.958 113.3127 107.6737 109.3902 102.3749 112.4202 110.4431 112.0441 111.6475 107.9119 93.436 113.1993 113.4432 113.161 113.7431 109.2431 103.059 114.4717 110.2237 112.1927 109.6108 107.2385 102.9854 110.832 112.7015 110.0979 112.1338 108.0612 111.2385 110.4538 109.2201 110.7326 110.4209 104.5668 112.1534 110.4083 110.4638 107.763 107.9462 107.9589 111.5577 109.5794 110.4925 111.1988 108.1694 105.6748 124.6015 116.2594 119.1337 109.4014 108.6701 108.1941 113.0202 110.2565 107.1628 119.3889 119.3836 121.2275 119.3817 121.0586 119.5596 119.3827 121.0214 119.5959 120.0068 119.2909 120.7022 120.0015 119.2918 120.7066 120.0155 119.9847 119.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 44 44 44 14 14 14 15 15 15 12 12 12 15 15 15 12 12 14 14 47 47 48 48 9 9 9 10 10 10 23 23 23 7 7 7 10 10 10 23 23 23 7 7 7 9 9 9 23 23 23 9 9 9 11 11 11 24 24 24 8 8 8 11 11 11 24 24 24 8 8 8 9 9 9 24 24 24 5 5 5 12 12 12 25 25 25 5 5 5 8 8 8 25 25 25 6 6 6 7 7 7 26 26 26 5 5 5 29 29 29 30 30 30 3 3 3 38 38 38 39 39 39 1 1 3 3 15 15 19 19 15 15 18 18 17 17 42 42 17 17 43 43 18 18 45 45 19 19 46 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 16 16 16 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 22 22 22 22 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 14 40 41 7 33 34 7 33 34 16 38 39 16 38 39 1 17 1 17 20 21 20 21 8 12 25 8 12 25 8 12 25 6 27 28 6 27 28 6 27 28 11 29 30 11 29 30 11 29 30 7 13 26 7 13 26 7 13 26 5 27 28 5 27 28 5 27 28 10 31 32 10 31 32 10 31 32 6 13 26 6 13 26 6 13 26 3 33 34 3 33 34 3 33 34 35 36 37 35 36 37 35 36 37 6 31 32 6 31 32 6 31 32 2 40 41 2 40 41 2 40 41 18 19 18 19 20 42 20 42 21 43 21 43 22 45 22 45 22 46 22 46 4 21 4 21 4 20 4 20 60.6993 -175.4776 -59.4422 60.0617 -176.5498 -62.0743 -119.9945 3.3939 117.8695 59.9417 -63.644 -179.688 -120.0001 116.4143 0.3702 -0.002 179.117 179.9377 -0.9433 -179.8522 0.2192 -0.2232 179.8482 40.6556 164.4063 -72.9339 -66.0491 57.7016 -179.6385 163.6069 -72.6424 50.0174 -58.0938 -175.1215 59.661 57.1513 -59.8764 174.9061 179.4828 62.4551 -62.7624 69.9557 -52.1573 -173.132 -36.4835 -158.5965 80.4288 -159.5466 78.3404 -42.6342 -31.0994 89.311 -150.1013 75.5337 -164.0558 -43.4682 -157.297 -36.8866 83.7011 54.933 171.9928 -62.5716 -56.9196 60.1403 -174.4241 -179.6238 -62.564 62.8717 -72.0635 170.2228 48.974 35.8874 -81.8263 156.9249 160.141 42.4273 -78.8215 -5.7848 -126.4557 112.3663 -130.8737 108.4553 -12.7226 108.0129 -12.658 -133.836 59.8338 -63.3953 -178.7287 177.799 54.57 -60.7634 -62.0597 174.7113 59.3779 -56.5678 63.6268 -177.0336 58.0889 178.2835 -62.3769 -178.6029 -58.4083 60.9313 0.372 118.6016 -121.0517 124.0061 -117.7643 2.5824 -116.9738 1.2558 121.6025 58.4818 -62.7428 177.3523 -178.8549 59.9204 -59.9845 -63.2424 175.533 55.6281 -90.8119 89.1326 89.9967 -90.0588 179.9491 0.0688 0.0056 -179.8747 -179.9375 0.0909 0.006 -179.9656 -0.0107 -179.9687 179.8714 -0.0866 -0.0125 -179.9979 179.9595 -0.0259 -179.9244 0.0042 0.033 179.9616 179.9361 0.0075 -0.0787 179.9927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 85618 LenC2= 14901 LenP2D= 47002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.80D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00259 0.00335 0.00402 0.00531 0.00540 0.00677 0.00866 0.01184 0.01241 0.01454 0.01554 0.01677 0.01928 0.01968 0.02122 0.02157 0.02158 0.02161 0.02198 0.02206 0.02257 0.02300 0.02491 0.02651 0.02910 0.03185 0.03957 0.04082 0.04086 0.04244 0.04386 0.04557 0.04595 0.04992 0.05098 0.05164 0.05372 0.05423 0.05472 0.05512 0.05517 0.05527 0.05622 0.05691 0.05873 0.06056 0.06285 0.06356 0.06791 0.06846 0.07335 0.07492 0.08968 0.09030 0.09663 0.09684 0.09815 0.10976 0.11349 0.11877 0.13147 0.13247 0.13985 0.14620 0.15621 0.15763 0.15987 0.16000 0.16001 0.16010 0.16010 0.16033 0.16071 0.16414 0.16663 0.19920 0.22053 0.22238 0.22643 0.22979 0.23041 0.23385 0.23932 0.24129 0.24802 0.25000 0.25143 0.25435 0.25682 0.26601 0.27684 0.28087 0.28722 0.29445 0.30093 0.30732 0.31662 0.33730 0.33971 0.34041 0.34100 0.34145 0.34200 0.34239 0.34248 0.34268 0.34287 0.34312 0.34341 0.34387 0.34463 0.34544 0.34561 0.34622 0.34796 0.35007 0.35140 0.35162 0.35233 0.35415 0.35460 0.36917 0.38984 0.40410 0.42029 0.42489 0.43241 0.44094 0.45746 0.45756 0.46164 0.46514 0.47629 0.48813 0.52412 0.57838 0.89371 RFO step: Lambda=-2.08165569D-07. 1 2 3 0.00176618 0.00000168 0.00000000 0.00000112 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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1.87040 2.12175 2.09275 2.06819 1.97734 1.82757 1.93613 1.94321 1.88710 1.89099 2.06954 2.14523 2.06205 2.11608 2.06882 2.09821 2.11571 2.08780 2.07895 2.10286 2.09244 2.08778 2.10208 2.09211 2.08893 2.10699 2.10924 2.06693 0.77788 2.89861 -1.34830 1.43870 -2.70301 -0.68562 -1.98965 0.15183 2.16921 1.40263 -0.70945 -2.75062 -1.43669 2.73442 0.69325 -0.06294 3.04439 2.77054 -0.40531 3.11273 -0.02052 0.02465 -3.10860 0.67558 2.84236 -1.31343 -1.18138 0.98541 3.11280 2.84902 -1.26738 0.86002 -1.00382 -3.05085 1.05640 0.98617 -1.06085 3.04639 3.14100 1.09398 -1.08196 1.21747 -0.92813 -3.00480 -0.62887 -2.77448 1.43204 -2.81511 1.32247 -0.75420 -0.57011 1.56636 -2.60056 1.28824 -2.85848 -0.74222 -2.76931 -0.63284 1.48343 0.97265 3.02025 -1.08712 -0.97907 1.06854 -3.03884 3.13585 -1.09973 1.07608 -1.25647 2.94720 0.85648 0.61222 -1.46729 2.72518 2.80842 0.72890 -1.36181 -0.06491 -2.20984 1.95909 -2.28182 1.85644 -0.25781 1.91513 -0.22980 -2.34405 1.10082 -1.00077 -3.05995 -3.09943 1.08216 -0.97701 -1.01684 -3.11843 1.10558 -0.93341 1.16337 -3.02473 1.09743 -3.08898 -0.99389 -3.05801 -0.96124 1.13385 0.00982 2.08484 -2.09336 2.14630 -2.06186 0.04312 -2.03562 0.03941 2.14439 1.04137 -1.01310 -3.08844 -3.12848 1.10024 -0.97510 -1.10104 3.12768 1.05234 -0.81405 2.20426 2.36122 -0.90365 3.06272 -0.06580 0.03847 -3.09006 -3.03793 0.06255 -0.01911 3.08137 -0.02899 3.12806 3.09931 -0.02683 -0.00970 3.11951 -3.11038 0.01883 -3.13398 -0.00053 -0.00780 3.12565 -3.13015 0.01960 0.02380 -3.10964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000018 0.007581 0.001766 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.466175e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 15 16 44 12 14 15 22 47 48 7 9 10 23 8 9 11 24 8 12 25 13 26 27 28 11 29 30 31 32 33 34 35 36 37 16 38 39 17 40 41 18 19 20 42 21 43 22 45 22 46 1.2758 1.4646 0.9921 1.4849 1.476 1.4011 1.3938 1.0157 1.0158 1.5636 1.5575 1.5587 1.1032 1.5655 1.558 1.5593 1.1039 1.5827 1.5435 1.1127 1.5426 1.1097 1.1052 1.1057 1.575 1.1025 1.1057 1.1057 1.1057 1.1025 1.1093 1.1068 1.1063 1.1073 1.548 1.1071 1.1021 1.5063 1.1032 1.1129 1.4199 1.42 1.4052 1.095 1.4074 1.097 1.4275 1.0969 1.4264 1.0969 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A92 A93 A94 16 12 12 14 22 22 47 7 7 7 9 9 10 8 8 8 9 9 11 5 5 5 8 8 12 6 6 6 7 7 13 5 5 5 6 6 27 5 5 5 11 11 29 6 6 6 10 10 31 3 3 3 7 7 33 8 8 8 35 35 36 3 3 3 16 16 38 1 1 3 2 2 2 14 14 40 15 15 18 17 17 20 17 17 21 18 18 22 19 19 22 4 4 20 2 3 3 3 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 44 14 15 15 47 48 48 9 10 23 10 23 23 9 11 24 11 24 24 8 12 25 12 25 25 7 13 26 13 26 26 6 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 35 36 37 36 37 37 16 38 39 38 39 39 3 17 17 14 40 41 40 41 41 18 19 19 20 42 42 21 43 43 22 45 45 22 46 46 20 21 21 109.7285 116.2432 118.2937 123.2297 120.9489 120.781 118.2116 100.3386 110.9345 113.2975 101.2668 116.1889 113.526 102.1944 108.3485 113.265 101.336 116.3836 114.0056 103.3013 116.9482 107.2919 112.4924 107.9872 108.3743 102.458 113.7897 109.2291 113.0687 109.7547 108.3864 94.2037 113.11 113.5727 113.0588 113.6064 108.8217 103.0254 112.8329 109.6132 113.6183 110.8799 106.8855 103.1992 110.849 111.6701 111.2171 112.4865 107.4627 113.3259 106.9709 108.9444 111.032 109.1429 107.2203 111.1739 111.3264 111.2574 107.7386 107.5333 107.6259 113.8431 108.6391 109.8956 108.4978 108.5903 107.1571 121.561 119.8883 118.5226 113.2936 104.7179 110.9268 111.3457 108.1165 108.3442 118.5387 122.9553 118.1432 121.2438 118.5245 120.2275 121.2235 119.6383 119.0965 120.4859 119.8833 119.6249 120.4406 119.8624 119.6932 120.7173 120.8551 118.4257 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D141 D142 D143 D144 D145 D146 D147 D148 D149 44 44 44 14 14 14 15 15 15 12 12 12 15 15 15 12 12 14 14 47 47 48 48 9 9 9 10 10 10 23 23 23 7 7 7 10 10 10 23 23 23 7 7 7 9 9 9 23 23 23 9 9 9 11 11 11 24 24 24 8 8 8 11 11 11 24 24 24 8 8 8 9 9 9 24 24 24 5 5 5 12 12 12 25 25 25 5 5 5 8 8 8 25 25 25 6 6 6 7 7 7 26 26 26 5 5 5 29 29 29 30 30 30 3 3 3 38 38 38 39 39 39 1 1 3 3 15 15 19 19 15 15 18 18 17 17 42 42 17 17 43 43 18 18 45 45 19 19 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 16 16 16 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 22 22 22 22 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 14 40 41 7 33 34 7 33 34 16 38 39 16 38 39 1 17 1 17 20 21 20 21 8 12 25 8 12 25 8 12 25 6 27 28 6 27 28 6 27 28 11 29 30 11 29 30 11 29 30 7 13 26 7 13 26 7 13 26 5 27 28 5 27 28 5 27 28 10 31 32 10 31 32 10 31 32 6 13 26 6 13 26 6 13 26 3 33 34 3 33 34 3 33 34 35 36 37 35 36 37 35 36 37 6 31 32 6 31 32 6 31 32 2 40 41 2 40 41 2 40 41 18 19 18 19 20 42 20 42 21 43 21 43 22 45 22 45 22 46 22 46 4 21 4 21 4 20 4 44.6633 166.1856 -77.1457 82.4093 -154.8921 -39.2975 -114.0032 8.6954 124.29 80.3148 -40.6921 -157.6382 -82.3819 156.6113 39.6651 -3.6271 174.444 158.7369 -23.192 178.4653 -1.0389 1.2973 -178.207 38.7048 162.8423 -75.245 -67.7003 56.4372 178.3499 163.2459 -72.6166 49.2961 -57.5166 -174.7981 60.528 56.4796 -60.8019 174.5242 179.9531 62.6715 -62.0024 69.8074 -53.1207 -172.107 -35.984 -158.9121 82.1016 -161.2611 75.8109 -43.1754 -32.6641 89.7434 -149.0015 73.8077 -163.7847 -42.5297 -158.6644 -36.2568 84.9982 55.724 173.0477 -62.2929 -56.1023 61.2215 -174.1192 179.6614 -63.0149 61.6445 -71.9501 168.9005 49.1082 35.1151 -84.0344 156.1734 160.9472 41.7978 -77.9945 -3.7189 -126.614 112.2396 -130.7255 106.3794 -14.767 109.7273 -13.1679 -134.3142 63.0374 -57.3839 -175.367 -177.632 61.9468 -56.0363 -58.31 -178.7312 63.2857 -53.4057 66.7252 -173.2303 62.9534 -176.9157 -56.8712 -175.1293 -54.9984 65.0461 0.5127 119.407 -119.9896 122.9151 -118.1906 2.4127 -116.6806 2.2136 122.817 59.6619 -58.0633 -176.9702 -179.2524 63.0224 -55.8846 -63.103 179.1718 60.2649 -46.5286 126.4213 135.3671 -51.683 175.5032 -3.7514 2.2105 -177.0441 -174.0724 3.5562 -1.0962 176.5324 -1.6651 179.2206 177.5769 -1.5375 -0.562 178.7255 -178.2033 1.0843 -179.5504 -0.0343 -0.4337 179.0823 -179.3528 1.1319 1.3585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:13,11,10,18,19,20,21,14,16,9,12,8,17,6,5,22,7,15,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,13.3,16.3,18.3,22.1/rA:48O1ONNCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s3s7;s8;s3;s1s3;s2s14;s15;s17;s17;s18;s19;s4s20s21;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s2;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.472062 0.000000 2.339420 2.856006 0.000000 6.295616 6.738393 6.460468 0.000000 3.959558 5.608421 3.028646 8.408183 0.000000 5.463744 6.896750 4.690252 10.582891 2.229071 0.000000 3.932048 4.527341 2.439155 8.622046 1.548354 2.416475 0.000000 4.965808 5.620401 3.829574 10.134817 2.420742 1.549918 1.551304 0.000000 5.445388 6.768285 4.434081 9.770064 1.531328 1.530632 2.370740 2.412671 0.000000 3.597734 6.382447 3.629553 8.754173 1.538385 2.406840 2.560059 2.942613 2.370060 0.000000 4.760971 7.195609 4.687988 10.249640 2.406484 1.540410 2.985121 2.502569 2.373129 1.535309 0.000000 2.838307 3.467079 1.433371 7.875932 2.594008 3.631931 1.521479 2.567020 3.782513 3.089198 3.736565 0.000000 6.250657 5.909595 4.737506 11.013704 3.590938 2.556415 2.551940 1.526047 3.210520 4.395331 3.863345 3.554787 0.000000 3.679679 2.399725 1.471345 6.206106 3.625635 5.346248 2.975164 4.432784 4.817612 4.645398 5.673452 2.469541 4.959663 0.000000 1.230596 3.563821 1.409944 5.654579 3.690805 5.465478 3.532521 4.831601 5.212999 3.822283 5.076156 2.464607 5.943833 2.536666 0.000000 4.628103 1.421701 2.471806 7.025982 4.696269 6.000844 3.622240 4.790067 5.703854 5.732944 6.514680 2.990187 4.952124 1.517829 3.592616 0.000000 2.298217 3.879243 2.484589 4.183134 4.724005 6.714463 4.734571 6.151269 6.227627 4.959445 6.343922 3.804827 7.178944 2.936140 1.471446 4.028582 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0.53812 0.93127 0.87088 0.83395 0.13410 0.17316 0.17084 1.17427 0.81411 0.74471 0.51789 0.92987 0.87482 0.85405 0.19323 0.15602 0.16787 1.17427 0.81411 0.74540 0.51711 0.91540 0.87819 0.86449 0.10168 0.18201 0.22893 1.17441 0.81407 0.77030 0.28618 0.83934 0.89123 0.84675 -0.08096 -0.07350 0.01545 0.52514 0.23357 0.52451 0.23513 0.52639 0.24118 0.52395 0.25233 0.51906 0.24760 0.52103 0.25108 0.51908 0.21142 0.52027 0.25914 0.52125 0.24596 0.52067 0.26154 0.51238 0.20698 0.52144 0.22946 0.51679 0.26419 0.51615 0.26062 0.51606 0.26895 0.51963 0.25454 0.51694 0.22310 0.52143 0.24949 0.52182 0.26931 0.51930 0.21523 0.51952 0.23445 0.49849 0.15381 0.51963 0.25164 0.51949 0.25413 0.49789 0.20007 0.49793 0.20005 2.5078 -0.9081 5.2540 5.8922 -100.5702 -134.6401 -138.0174 -0.9360 9.1241 3.5560 23.8390 -10.2308 -13.6082 -0.9360 9.1241 3.5560 258.4329 45.8645 3.9451 23.1475 2.7642 29.6447 13.8309 -1.8605 27.3328 23.3575 -6880.7145 -2036.3284 -808.3873 29.7885 277.1760 1.6890 -28.5360 19.8924 27.0676 -1642.4895 -1500.9900 -445.1910 152.6774 50.6408 27.5061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:13,11,10,18,19,20,21,14,16,9,12,8,17,6,5,22,7,15,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,13.3,16.3,18.3,22.1/rA:48O1ONNCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s3s7;s8;s3;s1s3;s2s14;s15;s17;s17;s18;s19;s4s20s21;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s2;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.057165 0.000000 2.337106 3.035887 0.000000 6.428048 6.248897 6.614869 0.000000 3.893824 6.206581 3.185008 8.554559 0.000000 5.408011 7.627903 4.838675 10.771615 2.282346 0.000000 3.852560 5.286373 2.530272 8.792811 1.563589 2.454559 0.000000 4.919548 6.428088 3.933574 10.333195 2.467509 1.565499 1.582734 0.000000 5.395780 7.551493 4.599846 9.961342 1.557521 1.558034 2.396830 2.430776 0.000000 3.505421 6.690693 3.770479 8.845397 1.558652 2.456281 2.572111 2.993904 2.409125 0.000000 4.685442 7.630641 4.828596 10.380914 2.452857 1.559252 3.008735 2.533552 2.411178 1.574977 0.000000 2.782505 3.965663 1.484925 8.057137 2.648477 3.676892 1.543455 2.599308 3.838501 3.122469 3.765878 0.000000 6.218970 6.959495 4.824841 11.251279 3.659576 2.603590 2.607300 1.542601 3.259891 4.469204 3.920397 3.592305 0.000000 3.672726 2.516821 1.475980 6.495831 4.137291 5.741707 3.289545 4.669622 5.363791 5.047768 6.029141 2.514318 5.155661 0.000000 1.275798 3.228786 1.401130 5.761857 3.744333 5.539353 3.545722 4.884361 5.288018 3.875188 5.144080 2.478006 5.993686 2.531450 0.000000 4.320190 1.464591 2.534165 6.942436 5.449132 6.761573 4.359000 5.479422 6.633888 6.206815 7.034732 3.279102 5.797776 1.547993 3.342552 0.000000 2.410791 3.322634 2.499550 4.259995 4.798012 6.821072 4.777756 6.234667 6.329979 5.036776 6.444906 3.857764 7.258529 2.975302 1.506317 3.717978 0.000000 2.972483 3.512462 3.660695 3.733709 6.084912 8.011086 6.026206 7.397881 7.636335 6.110512 7.483785 4.925353 8.455440 4.067929 2.515690 4.385002 1.419886 0.000000 3.564034 4.165019 3.131425 3.735556 4.891096 7.099008 5.081288 6.639273 6.308201 5.400312 6.884487 4.527011 7.554651 3.244252 2.571446 4.268185 1.419958 2.436048 0.000000 4.315628 4.419551 4.880577 2.452232 7.190740 9.232833 7.237014 8.672855 8.717054 7.275488 8.718445 6.230306 9.692335 5.055911 3.819942 5.341667 2.461801 1.405207 2.819354 0.000000 4.741931 4.972442 4.500549 2.452863 6.203549 8.446363 6.468591 8.033210 7.569988 6.679661 8.201150 5.922589 8.917084 4.428568 3.858321 5.261343 2.463508 2.819755 1.407380 2.451717 0.000000 5.069425 5.091534 5.243511 1.393836 7.263026 9.448179 7.448826 8.975226 8.709084 7.544270 9.059097 6.674924 9.920526 5.225760 4.368414 5.743547 2.866174 2.459249 2.459532 1.427550 1.426353 0.000000 3.873298 6.041824 3.068774 7.693363 1.103182 3.336217 2.241931 3.460725 2.271453 2.240339 3.443612 3.061577 4.496528 3.871032 3.495019 5.332785 4.243794 5.591607 4.072435 6.556548 5.307894 6.457298 0.000000 6.466122 8.595219 5.886600 11.864003 3.337756 1.103922 3.438944 2.243802 2.274803 3.449451 2.247319 4.661759 2.756178 6.717044 6.627647 7.673799 7.921294 9.107162 8.183897 10.335613 9.524796 10.545547 4.345382 0.000000 4.574485 5.270993 2.760924 8.778781 2.171890 3.110424 1.112672 2.197893 2.715293 3.514014 3.966851 2.168639 2.571790 3.001722 3.983656 4.126529 4.999774 6.318507 5.076773 7.427885 6.403044 7.485654 2.486594 3.949454 0.000000 4.716185 6.299580 4.068513 10.558155 3.159139 2.196941 2.218960 1.109708 3.355674 3.236158 2.620669 2.595716 2.165866 4.933869 4.886062 5.510515 6.340402 7.356032 6.965073 8.700458 8.372281 9.173602 4.168416 2.746604 3.008571 0.000000 5.927088 8.421835 5.410356 10.252072 2.235738 2.235563 3.416892 3.443014 1.105177 2.669219 2.674418 4.768232 4.273060 6.236423 5.911451 7.577000 6.848334 8.129572 6.729495 9.137002 7.902993 9.056772 2.688980 2.693896 3.751019 4.270646 0.000000 6.071767 7.687452 4.876349 10.215845 2.241854 2.242727 2.656888 2.713335 1.105715 3.428912 3.430632 4.191469 3.014091 5.349232 5.761087 6.611642 6.713022 8.080403 6.550004 9.110487 7.775591 8.996845 2.692248 2.694392 2.513646 3.790797 1.797922 0.000000 2.523130 6.002266 3.291446 8.297612 2.231295 3.259059 2.803915 3.391317 3.392636 1.102538 2.255560 2.758611 4.911284 4.711044 3.132504 5.722264 4.373217 5.299652 4.986535 6.528532 6.269056 6.968530 2.727877 4.265760 3.818451 3.346744 3.758514 4.331500 0.000000 3.976022 7.414273 4.497768 8.773071 2.192916 3.191569 3.524649 4.000313 2.823474 1.105678 2.223600 4.098311 5.414029 5.754770 4.381400 7.007822 5.316633 6.347635 5.523882 7.385343 6.675935 7.549558 2.487756 4.057059 4.338819 4.307642 2.648479 3.854336 1.773777 0.000000 5.495858 8.668758 5.824801 11.015101 3.212160 2.209335 4.023578 3.502869 2.859474 2.227940 1.105734 4.844449 4.750064 7.039090 6.028758 8.100954 7.247895 8.260028 7.614480 9.440129 8.869636 9.735631 4.076569 2.510002 4.908856 3.625946 2.694563 3.891145 2.984636 2.369558 0.000000 4.603445 7.509290 4.963208 10.695548 3.227876 2.219705 3.375297 2.705196 3.381060 2.243926 1.105696 3.766763 4.079981 6.215281 5.227128 7.015384 6.629641 7.535779 7.273542 8.840993 8.612739 9.344747 4.234043 2.735309 4.418384 2.317010 3.763850 4.315391 2.439993 2.996052 1.782970 0.000000 2.244579 4.356895 2.091909 8.244064 2.909603 3.716819 2.195228 2.873493 4.122433 2.788382 3.377642 1.102455 4.118438 3.382449 2.483365 3.992019 3.987105 4.869277 4.870451 6.240891 6.243081 6.850655 3.443851 4.693094 3.096762 2.533900 4.928670 4.711790 2.134051 3.764316 4.423218 3.155272 0.000000 3.564131 3.736152 2.122519 8.645853 3.577033 4.178615 2.176168 2.799660 4.540311 4.097057 4.464452 1.109296 3.403229 2.634800 3.221410 2.912201 4.520294 5.465470 5.245239 6.768260 6.597845 7.279941 4.045285 5.020552 2.513306 2.617170 5.557069 4.736768 3.745044 5.126729 5.569336 4.303783 1.780462 0.000000 6.724879 7.413118 5.167151 11.300548 3.679399 2.824751 2.895763 2.199532 3.005145 4.739962 4.313426 4.138369 1.106778 5.352177 6.370514 6.159818 7.505192 8.791952 7.594941 9.946159 8.903431 10.017607 4.364161 2.904562 2.536194 3.097571 3.949447 2.409079 5.344370 5.550918 5.026329 4.716543 4.793632 4.088652 0.000000 7.003588 7.846592 5.800237 12.292673 4.497102 2.930095 3.572026 2.201113 3.895043 5.076754 4.207205 4.471237 1.106325 6.192001 6.909092 6.727868 8.235899 9.388112 8.597817 10.661999 9.972965 10.948383 5.422393 2.685782 3.664598 2.488560 4.783153 3.718345 5.539911 6.001505 4.903389 4.224276 4.826748 4.211859 1.787466 0.000000 6.209269 6.310191 4.592249 11.039985 4.199422 3.561806 2.849241 2.200995 4.109572 5.079362 4.725098 3.450768 1.107319 4.687821 5.862648 5.091867 7.083055 8.222836 7.431930 9.450025 8.773514 9.717831 4.914418 3.832031 2.624079 2.553396 5.179698 3.807061 5.336792 6.084174 5.653301 4.761403 4.113398 2.953835 1.785927 1.786619 0.000000 4.444397 3.446532 2.109164 7.333047 3.905973 5.322627 2.929874 4.215712 4.881517 5.069637 5.887545 2.633976 4.440024 1.107061 3.387991 2.170090 3.935694 5.122398 3.977077 6.073526 5.150342 6.104896 3.708143 6.212631 2.307902 4.661575 5.812034 4.669028 4.955963 5.815760 6.888914 6.165809 3.686220 2.641885 4.494265 5.507656 3.952207 0.000000 3.992846 2.787878 2.121358 5.572574 4.584731 6.445298 4.045536 5.534228 5.845827 5.520108 6.676331 3.418881 6.051126 1.102061 2.726889 2.167614 2.588324 3.687233 2.466971 4.433050 3.492380 4.370994 4.058066 7.449878 3.692440 5.884872 6.602853 5.805345 5.202489 6.058802 7.617448 6.965906 4.201640 3.703184 6.115735 7.120792 5.647917 1.777620 0.000000 4.484217 2.045261 2.809605 7.939628 5.468111 6.428588 4.173272 5.021181 6.543040 6.141689 6.745466 3.038416 5.246346 2.203766 3.738168 1.103210 4.445689 5.089514 5.146088 6.175344 6.236536 6.702187 5.572694 7.262390 4.039058 4.904439 7.551760 6.541390 5.655768 7.057054 7.842609 6.596119 3.690039 2.336691 5.759420 6.072610 4.452762 2.544194 3.096357 0.000000 5.372742 2.132590 3.463640 7.171008 6.179821 7.482592 5.077272 6.175553 7.256266 7.097572 7.909281 4.205048 6.270584 2.169384 4.313940 1.112904 4.466881 5.107169 4.763161 5.865991 5.585760 6.096931 5.988534 8.347217 4.629138 6.308005 8.209086 7.081456 6.703543 7.877866 8.970407 7.950983 5.019046 3.776182 6.511650 7.208537 5.477509 2.452892 2.481059 1.796788 0.000000 2.771385 3.465966 3.873223 4.621668 6.364258 8.085617 6.190382 7.418191 7.917807 6.202388 7.453414 4.926955 8.517976 4.441787 2.687843 4.518940 2.167963 1.095013 3.424148 2.173235 3.914183 3.452608 6.043915 9.157663 6.611838 7.212257 8.450003 8.438464 5.265657 6.520735 8.246015 7.346305 4.684351 5.371566 8.983338 9.374723 8.261179 5.522483 4.303493 5.032725 5.352348 0.000000 3.830522 4.590715 2.959776 4.614556 4.167437 6.411814 4.456909 6.029385 5.472941 4.908288 6.360259 4.216462 6.871157 3.028853 2.799974 4.336344 2.181839 3.433416 1.097028 3.915837 2.164662 3.447002 3.247929 7.466419 4.331615 6.506626 5.880590 5.621287 4.706528 5.025455 7.069536 6.877266 4.707461 4.989264 6.790361 7.934005 6.822073 3.484683 2.298079 5.155435 4.774206 4.333007 0.000000 4.017564 0.992099 3.144062 5.267416 6.291285 7.946047 5.579056 6.871397 7.701207 6.784866 7.886289 4.345706 7.487393 2.611677 3.073302 2.027378 2.723097 2.813649 3.444584 3.548611 4.086154 4.138668 5.961055 8.962879 5.537885 6.836396 8.491334 7.848896 6.101269 7.386106 8.876951 7.861640 4.731115 4.337825 7.847297 8.433415 6.918356 3.634394 2.482159 2.875988 2.519422 2.996603 4.014428 0.000000 5.016747 4.967622 5.791334 2.692892 8.170370 10.149635 8.182399 9.568671 9.710769 8.148325 9.557214 7.084746 10.607653 5.975284 4.685832 6.069937 3.451560 2.171090 3.916202 1.096873 3.448211 2.188397 7.583785 11.248540 8.418724 9.512612 10.127651 10.141317 7.331092 8.252497 10.267056 9.600872 7.007472 7.561735 10.918755 11.548524 10.334745 7.027049 5.406873 6.852249 6.579204 2.503110 5.012599 4.144614 0.000000 5.656034 5.830323 5.216323 2.695741 6.571491 8.844159 6.943131 8.516476 7.810776 7.177440 8.699046 6.598659 9.320591 5.017505 4.739963 5.951165 3.453019 3.916379 2.172879 3.448796 1.096946 2.188121 5.578256 9.890171 6.758507 8.972045 8.067097 7.919427 6.910418 7.088345 9.311422 9.219182 7.009136 7.290776 9.180134 10.396330 9.215266 5.568873 4.003749 6.956378 6.139725 5.010468 2.487111 4.954745 4.359816 0.000000 7.090517 6.906158 7.098169 1.015713 8.823996 11.083193 9.139529 10.704214 10.152292 9.217274 10.768524 8.544845 11.569182 6.892831 6.352800 7.449106 4.862018 4.559086 4.069618 3.376453 2.671266 2.104900 7.886876 12.158264 9.040017 11.022581 10.390435 10.338225 8.772734 9.085664 11.367052 11.171806 8.810320 9.161105 11.523494 12.632748 11.386230 7.624940 5.893001 8.485236 7.586494 5.515879 4.775307 5.920308 3.705583 2.481648 0.000000 6.889972 6.631993 7.271364 1.015783 9.337566 11.516444 9.536850 11.049707 10.782732 9.528059 11.049160 8.695594 12.001041 7.190971 6.332608 7.488063 4.857993 4.063073 4.558306 2.666650 3.375524 2.103265 8.524721 12.616212 9.578159 11.198009 11.082418 11.082733 8.901702 9.463206 11.684438 11.293308 8.805354 9.246009 12.111556 13.023321 11.761935 8.091533 6.324931 8.451503 7.734559 4.780921 5.508425 5.667204 2.474166 3.707965 1.743261 0.000000 0.5420492 0.1425788 0.1287778 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= 264 264 264 264 264 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 17020 NPrTT= 85618 LenC2= 14778 LenP2D= 46352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.05D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 263 263 263 263 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -959.671977532761 -959.666162362101 0.005815170660 -959.996621266913 -0.330458904812 -959.514656044383 0.481965222530 -960.115621406045 -0.600965361662 -960.165557593179 -0.049936187134 -960.169919657305 -0.004362064125 -960.170092549986 -0.000172892681 -960.170111402468 -0.000018852483 -960.170116767507 -0.000005365038 -960.170599740914 -0.000482973407 -960.170607419835 -0.000007678921 -960.170607301931 0.000000117904 -960.170607474682 -0.000000172751 -960.170607479881 -0.000000005198 -960.170607480603 -0.000000000722 -960.170607480774 -0.000000000171 -960.170607480753 0.000000000021 -960.170607481 18 9.567893595379e+02 -6.016184517684e+03 2.209748929823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243862 IEndB= 243862 NGot= 402653184 MDV= 402500219 LenX= 402500219 LenY= 402425794 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. 9.86633559e-01 -3.57269447e-01 2.06709039e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 7 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 1 1 -0.031057810 0.025819783 -0.051159932 -0.002094566 -0.017112249 -0.027842627 0.033562691 0.014253091 -0.000739358 -0.011247809 -0.001999829 -0.003617851 0.013534070 0.001925171 0.008096228 -0.013055778 0.001338328 -0.007453055 -0.001634589 0.006000682 -0.006463108 -0.008646526 -0.002013856 0.007093084 -0.002009628 0.000155783 0.006802045 0.009707013 0.003962704 -0.002398249 -0.010251336 0.003307913 -0.004202382 -0.015411348 -0.003456654 -0.006252401 -0.002695410 -0.002519945 -0.003414304 -0.002386501 0.008414631 -0.001445424 -0.001336999 -0.027043873 0.035441865 -0.003981755 -0.001522211 0.015125743 -0.017126414 -0.013073207 0.007591072 0.013473776 -0.009099912 -0.002797379 0.005710786 0.010759931 0.010031516 0.001727614 -0.014315282 -0.012247113 -0.009916122 0.014004528 0.007983686 0.036701136 0.004952866 0.013522283 0.007842048 0.000570482 0.002951224 -0.007848094 -0.002291421 -0.000367314 0.000982730 -0.004044119 0.006155881 0.000732071 0.000847127 -0.007369152 -0.001447581 0.005248078 0.002463940 -0.001168611 -0.003520503 0.006058516 0.007724441 -0.001934358 -0.003751689 0.004475864 0.004442990 0.002646215 -0.005439332 0.004488505 -0.001105428 -0.003205003 -0.002232667 -0.005909448 0.004035626 0.006462804 -0.003066737 -0.003650771 -0.009489786 -0.001678926 0.000422310 0.001332882 0.007144930 -0.007255105 -0.002092953 -0.001558081 0.002328493 -0.007838023 -0.000564513 -0.006324996 0.000817079 0.008161734 0.007397041 0.004522099 -0.001704084 -0.004053850 -0.001398055 -0.004833415 -0.001731373 -0.001469777 0.014382110 -0.002820810 -0.003718231 -0.004735145 -0.005213354 0.002920991 0.001081022 0.016822118 0.002852690 -0.000877971 0.006041333 -0.002908714 -0.001407468 0.003053281 0.004463436 0.004141216 0.002867830 0.001812536 0.001933183 0.003869199 -0.000581482 0.000155061 0.051159932 0.010400176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -960.197944236111 -960.197964012450 -0.000019776339 -960.197961520731 0.000002491719 -960.197964355223 -0.000002834492 -960.197964445512 -0.000000090289 -960.197964451276 -0.000000005763 -960.197964452133 -0.000000000858 -960.197964452131 0.000000000003 -960.197964452170 -0.000000000039 -960.197964452 9 9.552806145550e+02 -5.947245496397e+03 2.176328884869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243862 IEndB= 243862 NGot= 402653184 MDV= 402500219 LenX= 402500219 LenY= 402425794 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.754698 -18.716488 -14.020830 -14.017264 -9.985292 -9.959717 -9.946590 -9.937777 -9.915722 -9.912175 -9.907145 -9.906998 -9.906267 -9.905061 -9.892343 -9.891929 -9.887565 -9.886690 -9.879138 -9.878630 -9.875838 -9.869050 -0.930441 -0.921734 -0.849396 -0.842047 -0.781838 -0.767755 -0.692957 -0.681300 -0.679505 -0.677342 -0.655964 -0.625571 -0.608966 -0.582623 -0.579999 -0.562813 -0.551918 -0.513644 -0.497709 -0.482915 -0.481714 -0.479168 -0.464705 -0.457638 -0.439995 -0.436306 -0.420147 -0.412999 -0.399764 -0.397250 -0.395790 -0.392078 -0.379327 -0.376490 -0.363953 -0.354780 -0.353235 -0.345515 -0.342457 -0.332720 -0.328830 -0.325028 -0.317278 -0.308561 -0.302025 -0.298994 -0.292591 -0.287461 -0.281762 -0.270969 -0.270380 -0.266683 -0.257145 -0.251621 -0.239034 -0.230252 -0.219352 -0.197188 -0.188240 -0.174978 -0.044745 -0.040544 0.006942 0.049175 0.050823 0.078142 0.082527 0.088057 0.092443 0.095560 0.097257 0.098799 0.102786 0.110317 0.114231 0.119445 0.120925 0.128153 0.131950 0.138921 0.143465 0.150683 0.152517 0.157790 0.159031 0.160961 0.166111 0.167923 0.174201 0.178458 0.180520 0.185776 0.189388 0.193612 0.197975 0.206545 0.209493 0.215445 0.225927 0.228967 0.232365 0.235906 0.237588 0.248994 0.256734 0.259297 0.263931 0.274305 0.281099 0.284360 0.286457 0.294262 0.299099 0.303062 0.307516 0.313474 0.319842 0.324046 0.330115 0.338614 0.341290 0.345847 0.351987 0.353591 0.367223 0.368580 0.370623 0.380987 0.385563 0.391457 0.393733 0.399989 0.405424 0.412052 0.415931 0.429082 0.434018 0.438439 0.442769 0.450533 0.452736 0.456710 0.458544 0.463814 0.470121 0.475660 0.482226 0.485151 0.489861 0.501517 0.517794 0.523383 0.527615 0.538658 0.547054 0.560557 0.571409 0.577240 0.585460 0.606045 0.615336 0.622061 0.637256 0.656147 0.670125 0.678653 0.690762 0.698059 0.725491 0.730756 0.761684 0.770446 0.773158 0.799505 0.813353 0.828534 0.841596 0.855059 0.880333 0.886711 0.896673 0.908355 0.919068 0.925759 0.935826 0.938124 0.954625 0.957476 0.972394 0.982087 0.998288 1.029469 1.035645 1.046071 1.051029 1.060691 1.068445 1.076720 1.089846 1.099269 1.103723 1.110310 1.124573 1.137747 1.146938 1.168563 1.176306 1.183917 1.196967 1.217456 1.224616 1.228235 1.235283 1.259139 1.277350 1.288635 1.328988 1.369082 1.387731 1.405412 1.408880 1.454191 1.480582 1.488759 1.529884 1.552782 1.678079 1.758157 22.302245 22.473773 22.481729 22.517718 22.571122 22.577886 22.585641 22.601618 22.626225 22.652572 22.659878 22.662386 22.692626 22.703844 22.705183 22.707372 22.724012 22.782321 31.484161 31.536330 41.488537 41.594714 29.118719 29.117407 22.046479 22.047022 15.956725 15.957953 15.960014 15.957186 15.956920 15.954698 15.954918 15.953519 15.954735 15.954973 15.957913 15.958620 15.958566 15.958386 15.956942 15.956689 15.958115 15.957660 2.378491 2.552232 1.852628 2.079457 1.275318 1.565422 1.458106 1.684898 1.585572 1.486953 1.566478 1.413956 1.467649 1.651550 1.471550 1.400491 1.553595 1.361858 1.384295 1.253928 1.299264 1.402646 1.484473 1.275885 1.359246 1.060228 1.261099 1.008511 1.433845 1.305896 1.249671 1.279864 1.352748 1.215359 1.419166 1.182938 1.023781 1.147717 1.191692 1.351388 1.693622 1.212468 1.537836 1.329820 1.398887 1.331811 1.223306 1.286487 1.711971 1.301691 1.417738 1.589536 1.348647 1.304977 1.374520 1.164142 2.194599 2.046683 2.052283 1.815280 1.764331 1.424071 1.961662 1.445916 1.367830 1.112014 1.268414 1.403149 1.264187 1.195800 1.405846 1.217573 1.178157 1.296948 1.260989 1.362786 1.326479 1.182288 1.050631 1.274403 1.412144 1.353080 1.330669 1.420936 1.324609 1.245467 1.401149 1.385309 1.360768 1.405521 1.344616 1.288703 1.212625 1.243711 1.250528 1.130852 1.217103 1.440729 1.423043 1.517545 1.407807 1.422373 1.744395 1.544173 1.360622 1.571775 1.504923 1.216086 1.460696 1.362272 1.590665 1.580619 1.514467 1.459972 1.452114 1.521835 1.465257 1.597880 1.446270 1.827421 1.489901 1.808323 1.871207 1.895285 1.868291 2.014629 2.038142 2.030981 1.833988 1.890032 1.535880 1.921710 1.919709 1.947333 2.082522 2.238360 2.302742 2.449210 2.353615 2.155215 1.912920 2.394352 2.211491 2.018854 2.065362 2.460289 2.289105 2.277797 2.292747 2.008300 1.892467 2.382979 1.856240 2.107153 1.961973 2.130495 2.129325 2.026526 1.986213 2.177549 1.764562 2.777592 2.928900 1.988392 1.797003 2.365405 2.073081 2.158962 2.343868 2.306955 2.038019 2.364734 2.435415 2.609831 2.566245 2.322639 2.566431 2.676737 2.736868 2.949432 2.991180 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|47 H 1S|2S|48 H 1S|2S 1.13251 0.85919 0.96905 0.87816 1.26454 1.08757 1.02419 0.42744 0.37945 0.26314 1.13235 0.85949 0.94743 0.90603 1.02804 1.25549 1.15317 0.25650 0.46204 0.42363 1.15923 0.83104 0.81870 0.71566 0.95645 1.06183 1.04861 0.08179 0.26141 0.19143 1.15902 0.83142 0.81061 0.75662 0.95622 1.19081 1.00916 0.19997 0.51955 0.25939 1.17438 0.81407 0.72476 0.58471 0.88243 0.84967 0.86548 0.14114 0.02267 0.09668 1.17439 0.81408 0.72553 0.58397 0.90450 0.84831 0.84109 0.22771 0.02417 0.01818 1.17438 0.81402 0.72351 0.58453 0.85221 0.86570 0.88358 0.01299 0.02681 0.07490 1.17436 0.81409 0.72172 0.58639 0.84184 0.86222 0.89622 0.03812 0.03762 0.10003 1.17433 0.81414 0.72279 0.64502 0.84685 0.90992 0.88886 0.09055 0.27941 0.15999 1.17430 0.81421 0.72037 0.65187 0.87010 0.90974 0.87418 0.12059 0.21844 0.13517 1.17433 0.81420 0.72265 0.63881 0.85301 0.90522 0.88441 0.11720 0.22769 0.15294 1.17429 0.81410 0.72709 0.70759 0.76428 0.93913 0.93957 0.05243 0.22691 0.17909 1.17426 0.81427 0.72517 0.70774 0.90475 0.89834 0.89966 0.22705 0.21362 0.21855 1.17430 0.81417 0.73307 0.65040 0.94822 0.84315 0.85407 0.23832 0.06821 0.13630 1.17452 0.81396 0.78822 0.26974 0.88602 0.77672 0.82572 0.09531 0.13915 0.07815 1.17443 0.81428 0.74459 0.59535 0.81771 0.90334 0.85735 0.13356 0.10790 0.13389 1.17429 0.81395 0.74623 0.44563 0.89374 0.82979 0.89929 -0.08162 0.19139 -0.17560 1.17441 0.81400 0.75394 0.56273 0.91282 0.76308 0.92803 0.03688 0.23515 0.19844 1.17440 0.81399 0.75138 0.54959 0.92863 0.78000 0.89969 0.12278 0.21295 0.12412 1.17432 0.81414 0.74356 0.54311 0.92910 0.81846 0.88656 0.18618 0.24550 0.07541 1.17431 0.81415 0.74313 0.53733 0.90416 0.82881 0.90202 0.09532 0.25963 0.16251 1.17445 0.81412 0.76997 0.31517 0.84121 0.78935 0.92090 -0.08830 0.13665 -0.16964 0.51922 0.24812 0.51869 0.25497 0.51833 0.28444 0.51903 0.27240 0.51506 0.26117 0.51628 0.26684 0.51310 0.21916 0.51619 0.27017 0.51649 0.26171 0.51581 0.27556 0.50734 0.21511 0.51550 0.27584 0.51164 0.27094 0.51130 0.26975 0.51107 0.27819 0.51290 0.27358 0.51458 0.22621 0.51602 0.26915 0.51352 0.29418 0.51215 0.21861 0.51587 0.23694 0.48461 0.16370 0.51457 0.26348 0.51507 0.26568 0.49527 0.19732 0.49492 0.19575 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N 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 H H -0.285239 -0.424186 -0.126143 -0.692783 -0.156004 -0.161933 -0.012605 -0.072610 -0.531855 -0.488975 -0.490479 -0.524465 -0.783395 -0.460206 0.152487 -0.282393 0.262915 -0.379486 -0.357535 -0.416327 -0.421374 0.496117 0.232659 0.226342 0.197224 0.208572 0.223768 0.216879 0.267745 0.213639 0.221799 0.208636 0.277549 0.208658 0.217413 0.218951 0.210743 0.213520 0.259202 0.214830 0.192299 0.269241 0.247186 0.351689 0.221944 0.219249 0.307413 0.309322 0.00000 1.16117763e+00 -2.19310688e-02 2.04236475e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9514 -0.0557 5.1912 5.9718 -95.0267 -138.6081 -133.9584 8.9965 7.8031 -0.1632 27.5043 -16.0770 -11.4273 8.9965 7.8031 -0.1632 308.3070 42.7825 2.3214 -13.7373 53.3692 12.2313 36.0757 9.4535 19.6398 11.7468 -6916.5434 -2003.3665 -896.4528 465.1140 161.8680 194.5470 -41.1201 31.8436 55.1485 -1835.5158 -1500.4290 -475.5357 117.9689 61.1661 95.5391 0 -960.1979645 3.453E-9 2.957E-5 20.4487857,-11.952859,-8.4959266,6.6886682,5.80144,-0.1213562 C01 [X(C18H26N2O2)] 1.1611776 -0.0219311 2.0423647 @ 0.000027120 -0.000036262 0.000083342 -0.000013993 -0.000015857 -0.000046924 -0.000037039 0.000046350 0.000049597 -0.000027218 -0.000049637 0.000025186 0.000005919 0.000034427 -0.000044971 -0.000005847 -0.000032349 0.000004814 -0.000096962 -0.000022567 0.000067939 0.000035749 0.000033555 -0.000016255 0.000024544 0.000022818 0.000012905 -0.000009438 0.000008938 0.000025891 0.000010866 0.000004351 -0.000001584 -0.000027506 -0.000058189 -0.000014804 -0.000008594 0.000017014 -0.000001270 -0.000014628 -0.000062392 0.000028360 0.000043406 0.000072388 -0.000110612 0.000004049 -0.000007001 0.000043429 -0.000008030 -0.000036592 -0.000078135 -0.000035811 -0.000016932 0.000048377 0.000056206 0.000040140 0.000084732 0.000011303 0.000001468 0.000008722 -0.000096439 -0.000014349 -0.000006018 0.000050034 0.000006138 -0.000043161 -0.000005207 -0.000012202 0.000005677 0.000006919 0.000008550 -0.000008444 0.000012109 0.000004452 -0.000020494 0.000008032 -0.000026026 -0.000007896 0.000010110 -0.000001734 -0.000000455 0.000003792 0.000001617 -0.000016251 -0.000011203 0.000036131 0.000003442 -0.000006392 0.000007314 -0.000004878 0.000005009 -0.000011471 -0.000002575 -0.000004182 -0.000003142 -0.000003927 0.000021979 -0.000010563 0.000015796 -0.000008808 0.000007295 -0.000019129 0.000001899 -0.000017630 -0.000008907 0.000001461 0.000008335 -0.000002120 -0.000002654 0.000007167 -0.000011574 0.000010769 0.000012086 -0.000017445 0.000011531 0.000011201 -0.000020912 0.000043205 0.000011229 -0.000010993 -0.000013196 -0.000007544 0.000002612 0.000011063 0.000000205 -0.000000885 -0.000014967 -0.000016564 -0.000015941 -0.000002313 0.000024411 0.000010349 0.000005161 0.000005437 0.000010125 0.000014348 -0.000003585 -0.000001095 0.000006038 0.000013851 -0.000001676 0.000007804 0.000015723 0.000008036 276.2047999999998 AuxInfo=1/0/N:13,11,10,18,19,20,21,14,16,9,12,8,17,6,5,22,7,15,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,13.3,16.3,18.3,22.1/rA:48O1ONNCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s3s7;s8;s3;s1s3;s2s14;s15;s17;s17;s18;s19;s4s20s21;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s2;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000037434 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:13,11,10,18,19,20,21,14,16,9,12,8,17,6,5,22,7,15,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,13.3,16.3,18.3,22.1/rA:48O1ONNCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s3s7;s8;s3;s1s3;s2s14;s15;s17;s17;s18;s19;s4s20s21;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s2;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23244.inp" -scrdir="/scratch/" chk=000037434-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 000037434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000275 0.000065 0.073260 0.024992 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.515871e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1855.4380460335 272 632 272 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:13,11,10,18,19,20,21,14,16,9,12,8,17,6,5,22,7,15,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,13.3,16.3,18.3,22.1/rA:48O1ONNCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s3s7;s8;s3;s1s3;s2s14;s15;s17;s17;s18;s19;s4s20s21;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s2;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.057165 0.000000 2.337105 3.035888 0.000000 6.428048 6.248897 6.614870 0.000000 3.893824 6.206581 3.185007 8.554560 0.000000 5.408010 7.627903 4.838675 10.771615 2.282346 0.000000 3.852560 5.286374 2.530272 8.792812 1.563590 2.454559 0.000000 4.919548 6.428089 3.933574 10.333195 2.467509 1.565499 1.582734 0.000000 5.395779 7.551493 4.599846 9.961343 1.557521 1.558034 2.396830 2.430776 0.000000 3.505421 6.690694 3.770480 8.845398 1.558652 2.456280 2.572112 2.993904 2.409124 0.000000 4.685442 7.630641 4.828595 10.380915 2.452858 1.559252 3.008735 2.533553 2.411178 1.574977 0.000000 2.782504 3.965663 1.484925 8.057137 2.648477 3.676891 1.543455 2.599308 3.838501 3.122469 3.765878 0.000000 6.218969 6.959495 4.824840 11.251279 3.659576 2.603590 2.607299 1.542600 3.259891 4.469204 3.920396 3.592304 0.000000 3.672726 2.516822 1.475980 6.495831 4.137290 5.741707 3.289544 4.669622 5.363790 5.047768 6.029140 2.514319 5.155661 0.000000 1.275798 3.228786 1.401130 5.761857 3.744333 5.539354 3.545723 4.884361 5.288018 3.875188 5.144080 2.478007 5.993686 2.531450 0.000000 4.320190 1.464591 2.534165 6.942436 5.449131 6.761573 4.359000 5.479422 6.633888 6.206816 7.034732 3.279103 5.797776 1.547994 3.342552 0.000000 2.410791 3.322634 2.499551 4.259995 4.798012 6.821072 4.777757 6.234667 6.329980 5.036777 6.444906 3.857764 7.258529 2.975302 1.506317 3.717978 0.000000 2.972483 3.512462 3.660695 3.733709 6.084912 8.011086 6.026207 7.397881 7.636335 6.110512 7.483784 4.925353 8.455440 4.067930 2.515690 4.385002 1.419886 0.000000 3.564034 4.165019 3.131426 3.735556 4.891096 7.099008 5.081289 6.639273 6.308201 5.400313 6.884487 4.527011 7.554651 3.244252 2.571446 4.268185 1.419959 2.436048 0.000000 4.315628 4.419551 4.880578 2.452232 7.190740 9.232833 7.237015 8.672856 8.717054 7.275488 8.718445 6.230306 9.692334 5.055911 3.819941 5.341666 2.461800 1.405208 2.819354 0.000000 4.741930 4.972442 4.500549 2.452864 6.203549 8.446363 6.468591 8.033210 7.569988 6.679661 8.201150 5.922589 8.917084 4.428568 3.858320 5.261343 2.463508 2.819755 1.407379 2.451716 0.000000 5.069425 5.091534 5.243511 1.393837 7.263025 9.448179 7.448826 8.975225 8.709084 7.544270 9.059097 6.674924 9.920525 5.225759 4.368414 5.743547 2.866174 2.459249 2.459531 1.427550 1.426353 0.000000 3.873297 6.041824 3.068774 7.693363 1.103181 3.336217 2.241931 3.460725 2.271453 2.240338 3.443611 3.061577 4.496528 3.871032 3.495019 5.332785 4.243794 5.591607 4.072435 6.556548 5.307894 6.457297 0.000000 6.466122 8.595219 5.886599 11.864003 3.337756 1.103922 3.438944 2.243802 2.274803 3.449451 2.247319 4.661759 2.756178 6.717043 6.627647 7.673799 7.921294 9.107162 8.183898 10.335613 9.524796 10.545547 4.345382 0.000000 4.574485 5.270993 2.760924 8.778782 2.171890 3.110424 1.112672 2.197893 2.715293 3.514014 3.966851 2.168639 2.571790 3.001722 3.983657 4.126529 4.999775 6.318508 5.076774 7.427885 6.403044 7.485653 2.486595 3.949453 0.000000 4.716185 6.299580 4.068513 10.558156 3.159139 2.196940 2.218960 1.109708 3.355673 3.236158 2.620669 2.595716 2.165865 4.933869 4.886062 5.510515 6.340402 7.356032 6.965073 8.700458 8.372281 9.173602 4.168416 2.746603 3.008571 0.000000 5.927087 8.421835 5.410355 10.252072 2.235738 2.235563 3.416892 3.443014 1.105176 2.669218 2.674418 4.768231 4.273059 6.236422 5.911451 7.576999 6.848334 8.129571 6.729495 9.137002 7.902993 9.056772 2.688980 2.693896 3.751018 4.270645 0.000000 6.071767 7.687453 4.876349 10.215845 2.241854 2.242727 2.656888 2.713335 1.105715 3.428912 3.430631 4.191469 3.014091 5.349232 5.761087 6.611642 6.713023 8.080404 6.550004 9.110487 7.775591 8.996845 2.692248 2.694392 2.513646 3.790796 1.797921 0.000000 2.523130 6.002267 3.291446 8.297613 2.231294 3.259058 2.803914 3.391317 3.392635 1.102538 2.255560 2.758610 4.911283 4.711044 3.132504 5.722264 4.373217 5.299652 4.986535 6.528533 6.269056 6.968530 2.727876 4.265760 3.818451 3.346743 3.758514 4.331499 0.000000 3.976021 7.414273 4.497767 8.773071 2.192916 3.191570 3.524650 4.000314 2.823474 1.105677 2.223600 4.098310 5.414029 5.754769 4.381400 7.007822 5.316633 6.347634 5.523882 7.385343 6.675934 7.549557 2.487756 4.057060 4.338820 4.307642 2.648479 3.854337 1.773777 0.000000 5.495858 8.668758 5.824801 11.015102 3.212160 2.209335 4.023578 3.502869 2.859474 2.227939 1.105734 4.844449 4.750064 7.039089 6.028758 8.100954 7.247896 8.260028 7.614481 9.440130 8.869636 9.735631 4.076568 2.510002 4.908856 3.625945 2.694562 3.891145 2.984636 2.369559 0.000000 4.603445 7.509290 4.963208 10.695549 3.227877 2.219705 3.375297 2.705196 3.381060 2.243926 1.105696 3.766762 4.079981 6.215281 5.227128 7.015384 6.629641 7.535779 7.273542 8.840993 8.612739 9.344747 4.234042 2.735309 4.418383 2.317009 3.763849 4.315390 2.439993 2.996052 1.782969 0.000000 2.244579 4.356895 2.091908 8.244064 2.909603 3.716819 2.195228 2.873493 4.122433 2.788383 3.377642 1.102455 4.118438 3.382448 2.483366 3.992019 3.987105 4.869277 4.870451 6.240891 6.243080 6.850654 3.443851 4.693094 3.096762 2.533901 4.928670 4.711790 2.134051 3.764316 4.423218 3.155272 0.000000 3.564131 3.736152 2.122518 8.645853 3.577033 4.178615 2.176167 2.799660 4.540310 4.097057 4.464451 1.109296 3.403229 2.634800 3.221410 2.912201 4.520294 5.465469 5.245239 6.768259 6.597845 7.279941 4.045285 5.020551 2.513306 2.617171 5.557068 4.736768 3.745043 5.126728 5.569336 4.303783 1.780461 0.000000 6.724878 7.413118 5.167150 11.300548 3.679399 2.824751 2.895762 2.199531 3.005145 4.739962 4.313426 4.138369 1.106779 5.352177 6.370514 6.159818 7.505192 8.791952 7.594941 9.946159 8.903430 10.017606 4.364160 2.904561 2.536193 3.097570 3.949447 2.409079 5.344370 5.550918 5.026329 4.716543 4.793632 4.088652 0.000000 7.003587 7.846592 5.800237 12.292673 4.497102 2.930095 3.572025 2.201113 3.895043 5.076754 4.207205 4.471237 1.106325 6.192000 6.909092 6.727868 8.235899 9.388112 8.597817 10.661998 9.972964 10.948382 5.422393 2.685781 3.664597 2.488559 4.783152 3.718345 5.539910 6.001505 4.903389 4.224275 4.826748 4.211859 1.787466 0.000000 6.209268 6.310192 4.592249 11.039985 4.199422 3.561805 2.849240 2.200995 4.109572 5.079362 4.725098 3.450768 1.107319 4.687821 5.862648 5.091867 7.083056 8.222836 7.431931 9.450025 8.773514 9.717831 4.914418 3.832030 2.624079 2.553395 5.179698 3.807061 5.336791 6.084174 5.653301 4.761402 4.113398 2.953836 1.785927 1.786618 0.000000 4.444397 3.446532 2.109164 7.333047 3.905973 5.322627 2.929875 4.215712 4.881517 5.069638 5.887546 2.633976 4.440024 1.107061 3.387991 2.170089 3.935694 5.122398 3.977077 6.073525 5.150342 6.104896 3.708143 6.212631 2.307902 4.661576 5.812034 4.669029 4.955963 5.815761 6.888914 6.165809 3.686220 2.641885 4.494265 5.507656 3.952208 0.000000 3.992846 2.787878 2.121358 5.572574 4.584730 6.445297 4.045535 5.534227 5.845827 5.520108 6.676331 3.418881 6.051125 1.102061 2.726889 2.167614 2.588324 3.687233 2.466970 4.433049 3.492380 4.370993 4.058066 7.449877 3.692440 5.884872 6.602852 5.805345 5.202488 6.058802 7.617447 6.965906 4.201639 3.703184 6.115735 7.120791 5.647917 1.777620 0.000000 4.484218 2.045262 2.809605 7.939629 5.468110 6.428588 4.173272 5.021181 6.543040 6.141690 6.745466 3.038417 5.246345 2.203766 3.738169 1.103210 4.445689 5.089514 5.146088 6.175344 6.236536 6.702187 5.572695 7.262390 4.039058 4.904439 7.551760 6.541390 5.655768 7.057054 7.842609 6.596119 3.690039 2.336691 5.759419 6.072610 4.452762 2.544193 3.096357 0.000000 5.372742 2.132590 3.463640 7.171008 6.179821 7.482592 5.077272 6.175553 7.256266 7.097573 7.909281 4.205049 6.270584 2.169385 4.313940 1.112905 4.466881 5.107169 4.763161 5.865991 5.585760 6.096931 5.988534 8.347217 4.629138 6.308006 8.209085 7.081456 6.703543 7.877866 8.970408 7.950984 5.019046 3.776182 6.511649 7.208537 5.477509 2.452891 2.481059 1.796788 0.000000 2.771385 3.465966 3.873223 4.621668 6.364257 8.085617 6.190382 7.418191 7.917807 6.202388 7.453414 4.926955 8.517975 4.441787 2.687843 4.518939 2.167963 1.095013 3.424148 2.173236 3.914183 3.452608 6.043915 9.157663 6.611838 7.212257 8.450002 8.438464 5.265657 6.520735 8.246015 7.346305 4.684351 5.371566 8.983337 9.374722 8.261178 5.522482 4.303493 5.032725 5.352348 0.000000 3.830521 4.590715 2.959776 4.614557 4.167437 6.411814 4.456909 6.029385 5.472941 4.908288 6.360258 4.216462 6.871156 3.028852 2.799973 4.336344 2.181839 3.433416 1.097028 3.915837 2.164662 3.447002 3.247929 7.466419 4.331615 6.506626 5.880589 5.621287 4.706527 5.025455 7.069536 6.877265 4.707461 4.989264 6.790361 7.934005 6.822073 3.484682 2.298078 5.155435 4.774206 4.333007 0.000000 4.017564 0.992099 3.144062 5.267417 6.291285 7.946047 5.579056 6.871397 7.701207 6.784866 7.886289 4.345707 7.487392 2.611677 3.073302 2.027378 2.723097 2.813649 3.444584 3.548611 4.086154 4.138668 5.961055 8.962879 5.537885 6.836396 8.491333 7.848896 6.101269 7.386106 8.876951 7.861640 4.731114 4.337825 7.847296 8.433415 6.918356 3.634394 2.482159 2.875988 2.519422 2.996603 4.014428 0.000000 5.016748 4.967622 5.791334 2.692893 8.170369 10.149635 8.182400 9.568671 9.710769 8.148326 9.557214 7.084746 10.607653 5.975284 4.685831 6.069936 3.451559 2.171090 3.916201 1.096873 3.448211 2.188397 7.583785 11.248540 8.418724 9.512612 10.127651 10.141318 7.331092 8.252496 10.267056 9.600872 7.007472 7.561735 10.918755 11.548524 10.334745 7.027048 5.406872 6.852249 6.579204 2.503110 5.012599 4.144614 0.000000 5.656033 5.830323 5.216323 2.695742 6.571490 8.844159 6.943131 8.516476 7.810776 7.177440 8.699045 6.598658 9.320591 5.017505 4.739962 5.951165 3.453019 3.916379 2.172878 3.448795 1.096946 2.188121 5.578255 9.890170 6.758507 8.972045 8.067096 7.919427 6.910417 7.088344 9.311422 9.219182 7.009135 7.290775 9.180133 10.396329 9.215266 5.568873 4.003749 6.956378 6.139725 5.010468 2.487111 4.954745 4.359816 0.000000 7.090518 6.906159 7.098170 1.015713 8.823996 11.083194 9.139530 10.704214 10.152292 9.217275 10.768524 8.544846 11.569182 6.892832 6.352800 7.449106 4.862018 4.559087 4.069618 3.376453 2.671266 2.104900 7.886876 12.158264 9.040018 11.022582 10.390435 10.338225 8.772735 9.085664 11.367053 11.171807 8.810320 9.161105 11.523494 12.632748 11.386230 7.624940 5.893001 8.485236 7.586495 5.515879 4.775307 5.920309 3.705583 2.481649 0.000000 6.889971 6.631992 7.271364 1.015782 9.337565 11.516444 9.536850 11.049707 10.782731 9.528059 11.049159 8.695593 12.001040 7.190971 6.332607 7.488062 4.857992 4.063073 4.558305 2.666649 3.375524 2.103265 8.524720 12.616212 9.578159 11.198009 11.082417 11.082733 8.901702 9.463205 11.684438 11.293308 8.805354 9.246008 12.111556 13.023320 11.761935 8.091532 6.324930 8.451503 7.734558 4.780920 5.508425 5.667204 2.474166 3.707965 1.743261 0.000000 C18H26N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:13,11,10,18,19,20,21,14,16,9,12,8,17,6,5,22,7,15,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,13.3,16.3,18.3,22.1/rA:48O1ONNCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s3s7;s8;s3;s1s3;s2s14;s15;s17;s17;s18;s19;s4s20s21;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s2;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5420492 0.1425788 0.1287778 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= 17020 NPrTT= 85618 LenC2= 14778 LenP2D= 46352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.05D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 263 263 263 263 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -959.730447643848 -959.649578178500 0.080869465349 -959.974165334127 -0.324587155627 -959.974328425482 -0.000163091355 -960.156647910591 -0.182319485109 -960.195683909313 -0.039035998722 -960.197295454123 -0.001611544810 -960.197831078497 -0.000535624374 -960.197899207631 -0.000068129134 -960.197908349275 -0.000009141644 -960.197947292349 -0.000038943074 -960.197954432910 -0.000007140561 -960.197953617678 0.000000815231 -960.197954639426 -0.000001021747 -960.197954649275 -0.000000009849 -960.197954650877 -0.000000001602 -960.197954651058 -0.000000000181 -960.197954651147 -0.000000000089 -960.197954651150 -0.000000000002 -960.197954651 19 9.552806343010e+02 -5.947245532388e+03 2.176328897402e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244318 IEndB= 244318 NGot= 402653184 MDV= 402499763 LenX= 402499763 LenY= 402425338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652428 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= 760000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 4.46D+02 1.21D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.05D+02 1.73D+00. 144 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 3.17D-01 5.53D-02. 144 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 1.18D-04 1.63D-03. 77 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.05D-08 9.04D-06. 4 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 8.62D-13 8.95D-08. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 9.69D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 660 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.738 -23.022 175.523 -5.572 3.124 182.673 453.234 -45.331 283.600 -17.391 8.828 384.538 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8057.600S Sun May 7 02:12:07 2017 -18.75468 -18.71649 -14.02085 -14.01726 -9.98530 -9.95972 -9.94658 -9.93778 -9.91573 -9.91218 -9.90715 -9.90700 -9.90627 -9.90506 -9.89233 -9.89193 -9.88756 -9.88668 -9.87914 -9.87863 -9.87584 -9.86904 -0.93044 -0.92173 -0.84940 -0.84205 -0.78183 -0.76776 -0.69296 -0.68130 -0.67950 -0.67734 -0.65596 -0.62557 -0.60897 -0.58262 -0.58000 -0.56281 -0.55192 -0.51364 -0.49771 -0.48292 -0.48172 -0.47917 -0.46471 -0.45764 -0.43999 -0.43630 -0.42015 -0.41299 -0.39976 -0.39725 -0.39579 -0.39208 -0.37932 -0.37649 -0.36395 -0.35478 -0.35324 -0.34552 -0.34246 -0.33272 -0.32883 -0.32503 -0.31728 -0.30856 -0.30203 -0.29899 -0.29259 -0.28746 -0.28176 -0.27097 -0.27038 -0.26668 -0.25715 -0.25162 -0.23903 -0.23025 -0.21934 -0.19719 -0.18824 -0.17498 -0.04475 -0.04054 0.00694 0.04917 0.05082 0.07813 0.08253 0.08805 0.09244 0.09556 0.09725 0.09880 0.10279 0.11032 0.11423 0.11944 0.12093 0.12815 0.13195 0.13893 0.14347 0.15068 0.15252 0.15778 0.15903 0.16096 0.16611 0.16792 0.17420 0.17845 0.18051 0.18577 0.18939 0.19361 0.19797 0.20650 0.20949 0.21544 0.22592 0.22897 0.23237 0.23590 0.23758 0.24899 0.25673 0.25929 0.26392 0.27430 0.28110 0.28436 0.28644 0.29427 0.29910 0.30306 0.30752 0.31346 0.31985 0.32404 0.33011 0.33862 0.34129 0.34584 0.35198 0.35359 0.36722 0.36858 0.37062 0.38099 0.38558 0.39145 0.39371 0.39999 0.40544 0.41205 0.41592 0.42908 0.43402 0.43844 0.44277 0.45054 0.45273 0.45671 0.45854 0.46382 0.47011 0.47565 0.48222 0.48515 0.48986 0.50152 0.51780 0.52339 0.52761 0.53866 0.54706 0.56055 0.57141 0.57725 0.58546 0.60604 0.61535 0.62207 0.63726 0.65618 0.67013 0.67867 0.69076 0.69806 0.72549 0.73075 0.76169 0.77044 0.77317 0.79950 0.81335 0.82853 0.84159 0.85505 0.88032 0.88672 0.89667 0.90835 0.91905 0.92575 0.93583 0.93812 0.95462 0.95747 0.97240 0.98209 0.99830 1.02947 1.03565 1.04608 1.05104 1.06068 1.06844 1.07672 1.08985 1.09926 1.10373 1.11031 1.12457 1.13775 1.14692 1.16856 1.17631 1.18392 1.19697 1.21746 1.22461 1.22822 1.23528 1.25913 1.27735 1.28863 1.32898 1.36909 1.38774 1.40542 1.40889 1.45418 1.48058 1.48876 1.52988 1.55278 1.67806 1.75817 22.30224 22.47378 22.48173 22.51772 22.57112 22.57789 22.58564 22.60162 22.62623 22.65257 22.65988 22.66239 22.69263 22.70385 22.70519 22.70737 22.72401 22.78232 31.48416 31.53631 41.48855 41.59471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N 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 H H -0.285198 -0.424142 -0.126158 -0.692809 -0.156181 -0.161955 -0.011973 -0.072718 -0.531758 -0.488971 -0.490457 -0.524888 -0.783394 -0.460049 0.152382 -0.282516 0.262966 -0.379507 -0.357600 -0.416419 -0.421350 0.496210 0.232679 0.226325 0.197069 0.208584 0.223732 0.216855 0.267771 0.213632 0.221790 0.208621 0.277664 0.208713 0.217406 0.218952 0.210738 0.213493 0.259208 0.214851 0.192305 0.269243 0.247217 0.351687 0.221956 0.219253 0.307415 0.309326 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 O O N N C C C C C C C C C C C C C C C C C C -0.285198 -0.072455 -0.126158 -0.076069 0.076498 0.064370 0.185096 0.135866 -0.091170 -0.007568 -0.060045 -0.038511 -0.136298 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