Gaussian 09 GINC-KIMIK2064 CBGUSER 000046275 EM64L-G09RevD.01 14-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 246.19869999999986 0 1 AuxInfo=1/0/N:20,11,19,18,9,6,7,17,15,16,12,13,4,5,3,14,10,8,2,1/E:(6,7)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,16.3,17.3/rA:49ONCCCCCCCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s1s3;s6s7;s8;s8;s10;s10;;s12s14;s13s14;s14;s17;s18;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s13;s1;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23874.inp" -scrdir="/scratch/" chk=000046275.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 000046275 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 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 8 38 3 4 5 8 21 22 6 23 24 7 25 26 9 27 28 9 29 30 10 11 31 32 12 13 33 34 35 15 36 16 37 15 16 17 39 40 18 41 42 19 43 44 20 45 46 47 48 49 1.4344 0.9726 1.4595 1.4713 1.4614 1.547 1.0993 1.0977 1.5355 1.094 1.0971 1.5335 1.098 1.097 1.5214 1.0961 1.0978 1.5307 1.0967 1.0972 1.5322 1.5386 1.0957 1.0975 1.3749 1.3747 1.0962 1.0966 1.0944 1.3948 1.0841 1.3949 1.0849 1.3949 1.3949 1.4912 1.0869 1.0869 1.5363 1.0977 1.0978 1.5286 1.0975 1.0976 1.5203 1.0962 1.0963 1.0947 1.0948 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 4 2 2 2 8 8 21 2 2 2 6 6 23 2 2 2 7 7 25 4 4 4 9 9 27 5 5 5 9 9 29 1 1 1 3 3 10 6 6 6 7 7 31 8 8 12 8 8 8 33 33 34 10 10 15 10 10 16 15 15 16 12 12 14 13 13 14 14 14 14 18 18 41 17 17 17 19 19 43 18 18 18 20 20 45 19 19 19 47 47 48 1 2 2 2 3 3 3 3 3 3 4 4 4 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 38 4 5 5 8 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 9 27 28 27 28 28 9 29 30 29 30 30 3 10 11 10 11 11 7 31 32 31 32 32 12 13 13 33 34 35 34 35 35 15 36 36 16 37 37 16 17 17 14 39 39 14 40 40 18 41 42 41 42 42 19 43 44 43 44 44 20 45 46 45 46 46 47 48 49 48 49 49 108.037 111.0962 111.8505 112.0232 113.1351 109.4129 109.684 109.1572 109.2396 105.9593 113.8953 109.1175 112.5713 105.1667 106.3775 109.3854 110.1276 110.796 111.0336 110.2863 107.742 106.7607 111.5386 109.9295 109.4158 110.2211 108.8508 106.7578 113.3041 108.5845 110.0548 109.5999 108.6353 106.4359 108.1707 109.2514 106.6664 109.0485 112.5297 111.0688 111.0541 110.6492 109.1043 110.0459 109.2694 106.6025 118.5137 118.5185 122.9678 110.6564 110.8194 112.5412 106.5402 107.7902 108.2536 118.5193 123.8298 117.6507 118.5173 122.5954 118.8872 120.0033 119.9991 119.9976 119.9957 119.3261 120.6782 119.9966 119.3029 120.7003 112.2588 109.7828 109.5939 109.7219 109.7584 105.5031 111.8025 109.7478 109.6021 109.5521 109.3706 106.6281 111.5183 109.798 109.8441 109.2743 109.0757 107.2283 110.9883 111.0115 110.2662 108.3034 108.0917 108.0736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 1 1 3 3 11 11 1 1 1 3 3 3 10 10 10 8 8 13 13 8 8 12 12 10 10 36 36 10 10 37 37 16 16 17 17 15 15 17 17 15 15 15 16 16 16 14 14 14 41 41 41 42 42 42 17 17 17 43 43 43 44 44 44 18 18 18 45 45 45 46 46 46 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 8 8 8 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 3 10 11 8 21 22 8 21 22 6 23 24 6 23 24 7 25 26 7 25 26 1 10 11 1 10 11 1 10 11 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 7 31 32 7 31 32 7 31 32 6 31 32 6 31 32 6 31 32 12 13 12 13 12 13 33 34 35 33 34 35 33 34 35 15 36 15 36 16 37 16 37 14 39 14 39 14 40 14 40 12 39 12 39 13 40 13 40 18 41 42 18 41 42 19 43 44 19 43 44 19 43 44 20 45 46 20 45 46 20 45 46 47 48 49 47 48 49 47 48 49 67.3814 -174.033 -53.8983 -62.7187 59.2152 175.0443 171.2852 -66.7809 49.0483 -156.1293 86.714 -34.9217 -30.2291 -147.3858 90.9785 -168.8827 68.8286 -49.6307 65.6302 -56.6585 -175.1178 59.9548 -58.7598 177.5319 -62.1222 179.1632 55.4549 -177.5605 63.7249 -59.9833 -30.3482 -152.9208 90.144 89.0733 -33.4993 -150.4345 -154.9435 82.4839 -34.4513 -37.1207 -159.1379 84.725 85.4685 -36.5487 -152.6858 -158.3597 79.6231 -36.514 56.4393 178.9583 -64.0621 178.8446 -58.6365 58.3432 -64.3835 58.1354 175.115 -22.0307 -144.8982 98.373 99.4182 -23.4493 -140.1781 -144.6665 92.466 -24.2628 -2.6108 177.3857 115.4261 -64.5774 -120.0039 59.9926 56.5848 -61.3752 177.2491 -61.8792 -179.8392 58.7851 175.5423 57.5823 -63.7934 179.9867 0.1349 -0.0095 -179.8614 -179.9868 0.0542 0.0095 -179.9495 0.0046 179.9014 179.8656 -0.2376 -0.0045 -179.8697 179.9561 0.0908 0.0 -179.8954 179.969 0.0737 0.0 179.8633 -179.9691 -0.1057 -89.9742 32.3501 147.7891 89.9948 -147.6809 -32.2419 -178.3588 59.8669 -56.9148 59.2824 -62.492 -179.2736 -56.2155 -177.9899 65.2285 178.3421 -60.3896 57.293 -59.7709 61.4973 179.1799 56.7645 178.0328 -64.2846 60.1596 -60.3493 179.9089 -61.4129 178.0782 58.3364 -178.3442 61.1468 -58.5949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 294 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 49 49 49 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= 15931 NPrTT= 79113 LenC2= 14003 LenP2D= 43569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.54D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00153 0.00230 0.00267 0.00298 0.00380 0.00408 0.00490 0.00501 0.00574 0.00804 0.01081 0.01520 0.01631 0.01740 0.02154 0.02157 0.02172 0.02227 0.02260 0.02343 0.02369 0.02443 0.02953 0.03493 0.03558 0.03941 0.04122 0.04279 0.04426 0.04523 0.04806 0.04878 0.04926 0.05027 0.05152 0.05434 0.05473 0.05513 0.05522 0.05546 0.05616 0.05625 0.05814 0.06061 0.06586 0.06712 0.07876 0.07931 0.07991 0.08173 0.08361 0.08433 0.08994 0.09051 0.09323 0.09496 0.09894 0.09982 0.11960 0.12221 0.12267 0.12493 0.12895 0.13181 0.15535 0.15845 0.15997 0.15999 0.16000 0.16002 0.16002 0.16009 0.16046 0.16066 0.16265 0.16483 0.17696 0.18074 0.18600 0.20374 0.21406 0.21914 0.21941 0.22007 0.22084 0.22820 0.23700 0.24934 0.25510 0.26662 0.27348 0.28072 0.28442 0.28732 0.28883 0.29335 0.29578 0.29663 0.30522 0.31142 0.33197 0.33507 0.33775 0.33914 0.33920 0.33939 0.33947 0.33955 0.33961 0.33967 0.33998 0.34003 0.34045 0.34055 0.34084 0.34101 0.34121 0.34146 0.34156 0.34209 0.34269 0.34286 0.34293 0.34413 0.34513 0.34890 0.35144 0.35171 0.35365 0.35402 0.35569 0.37985 0.41378 0.42499 0.43757 0.46416 0.46874 0.49650 0.50642 0.52785 RFO step: Lambda=-1.32141559D-08. 1 2 0.00087717 0.00000045 0.00000024 0.00000007 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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1.90520 1.86242 1.93484 1.89997 1.91583 1.92834 1.90929 1.87458 1.91969 1.86071 1.88053 1.96540 1.90048 1.93502 1.91747 1.93514 1.89784 1.92605 1.91252 1.87405 2.12015 2.09677 2.06590 1.93282 1.90644 1.94811 1.89671 1.88831 1.89028 2.10446 2.07120 2.10750 2.10948 2.09597 2.07773 2.05433 2.11923 2.10927 2.11852 2.08389 2.08076 2.11368 2.08679 2.08270 1.97179 1.91850 1.92082 1.89591 1.89115 1.86216 1.96777 1.90497 1.90524 1.91513 1.91281 1.85444 1.97063 1.90531 1.90529 1.91230 1.91265 1.85398 1.93688 1.93754 1.94628 1.87747 1.88158 1.88130 0.89393 3.02974 -1.17539 -1.21245 0.92363 2.96195 2.74154 -1.40556 0.63275 -2.90999 1.25465 -0.77952 -0.56138 -2.67992 1.56909 -2.75831 1.38761 -0.65775 1.18025 -0.95702 -3.00238 1.26079 -0.81181 -2.96538 -0.93231 -3.00491 1.12470 -2.91125 1.29934 -0.85423 -0.56211 -2.69479 1.54503 1.53407 -0.59861 -2.64198 -2.70475 1.44576 -0.59761 -0.56674 -2.69134 1.54455 1.59179 -0.53281 -2.58011 -2.65521 1.50338 -0.54392 1.12266 -3.02689 -0.97035 -3.04918 -0.91554 1.14100 -0.99968 1.13395 -3.09269 -0.51986 -2.65888 1.56420 1.58803 -0.55099 -2.61110 -2.63500 1.50916 -0.55095 0.05906 -3.11224 2.16583 -1.00548 -1.98314 1.12874 1.17355 -0.91475 -3.00460 -0.90805 -2.99635 1.19699 -3.07964 1.11525 -0.97460 3.11278 -0.02102 0.00038 -3.13341 -3.11374 0.03194 -0.00094 -3.13845 0.00059 -3.13458 3.13422 -0.00095 0.00054 3.13681 3.13809 -0.00882 -0.00099 3.13419 3.11217 -0.03583 0.00043 -3.13586 -3.11290 0.03400 -1.69852 0.42227 2.46833 1.41375 -2.74864 -0.70258 -3.13428 1.01594 -1.00408 1.01541 -1.11755 -3.13757 -1.00123 -3.13419 1.12897 3.13677 -1.01488 1.00481 -1.01918 1.11235 3.13204 1.01084 -3.14081 -1.12112 1.04016 -1.04686 3.13819 -1.08744 3.10873 1.01059 -3.11520 1.08097 -1.01716 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000004 0.004633 0.000877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.655015e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 8 38 3 4 5 8 21 22 6 23 24 7 25 26 9 27 28 9 29 30 10 11 31 32 12 13 33 34 35 15 36 16 37 15 16 17 39 40 18 41 42 19 43 44 20 45 46 47 48 49 1.4874 0.9912 1.4623 1.4871 1.4796 1.5649 1.1298 1.1064 1.5518 1.1034 1.1233 1.5547 1.1211 1.1058 1.5441 1.1058 1.1083 1.5554 1.1082 1.1055 1.5314 1.5517 1.1065 1.1055 1.4139 1.418 1.1082 1.1029 1.1044 1.4135 1.0929 1.4096 1.0973 1.4165 1.4197 1.5217 1.0977 1.0977 1.5545 1.108 1.1089 1.5451 1.1087 1.109 1.544 1.1095 1.1096 1.1064 1.1065 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A92 A93 A94 8 3 3 4 2 2 2 8 8 21 2 2 2 6 6 23 2 2 2 7 7 25 4 4 4 9 9 27 5 5 5 9 9 29 1 1 1 3 3 10 6 6 6 7 7 31 8 8 12 8 8 8 33 33 34 10 10 15 10 10 16 15 15 16 12 12 14 13 13 14 14 14 14 18 18 41 17 17 17 19 19 43 18 18 18 20 20 45 19 19 19 47 47 48 1 2 2 2 3 3 3 3 3 3 4 4 4 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 38 4 5 5 8 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 9 27 28 27 28 28 9 29 30 29 30 30 3 10 11 10 11 11 7 31 32 31 32 32 12 13 13 33 34 35 34 35 35 15 36 36 16 37 37 16 17 17 14 39 39 14 40 40 18 41 42 41 42 42 19 43 44 43 44 44 20 45 46 45 46 46 47 48 49 48 49 49 107.6934 114.7253 115.2086 112.7865 115.9638 112.4439 107.926 106.1401 107.6739 106.1868 111.2718 108.1802 110.7367 110.3571 109.5236 106.6611 110.1944 111.8824 108.6645 109.7986 109.8074 106.4062 110.0969 109.0793 110.616 111.1311 109.1608 106.709 110.8583 108.8622 109.7643 110.4906 109.3922 107.4052 109.9911 106.6107 107.7467 112.612 108.8896 110.8643 109.869 110.871 108.7378 110.3551 109.5792 107.3734 121.476 120.1342 118.3684 110.7429 109.2295 111.6186 108.6719 108.1943 108.3055 120.5759 118.6736 120.7491 120.8639 120.0902 119.0455 117.705 121.4259 120.8487 121.382 119.3977 119.2193 121.1048 119.5641 119.3304 112.9762 109.9217 110.0529 108.6313 108.3532 106.6932 112.7464 109.1478 109.1616 109.7286 109.5946 106.2512 112.9083 109.1675 109.1645 109.5674 109.5862 106.2256 110.9743 111.0131 111.5137 107.5714 107.8066 107.7906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 38 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 1 1 3 3 11 11 1 1 1 3 3 3 10 10 10 8 8 13 13 8 8 12 12 10 10 36 36 10 10 37 37 16 16 17 17 15 15 17 17 15 15 15 16 16 16 14 14 14 41 41 41 42 42 42 17 17 17 43 43 43 44 44 44 18 18 18 45 45 45 46 46 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 8 8 8 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 3 10 11 8 21 22 8 21 22 6 23 24 6 23 24 7 25 26 7 25 26 1 10 11 1 10 11 1 10 11 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 7 31 32 7 31 32 7 31 32 6 31 32 6 31 32 6 31 32 12 13 12 13 12 13 33 34 35 33 34 35 33 34 35 15 36 15 36 16 37 16 37 14 39 14 39 14 40 14 40 12 39 12 39 13 40 13 40 18 41 42 18 41 42 19 43 44 19 43 44 19 43 44 20 45 46 20 45 46 20 45 46 47 48 49 47 48 49 47 48 51.1566 173.5334 -67.4077 -69.4456 52.9442 169.7283 157.0791 -80.5312 36.2529 -166.7333 71.8828 -44.6694 -32.1426 -153.5265 89.9214 -158.0066 79.5373 -37.6526 67.6318 -54.8243 -172.0142 72.2398 -46.5143 -169.9013 -53.4207 -172.1748 64.4382 -166.7988 74.4471 -48.9399 -32.2235 -154.4143 88.5109 87.8809 -34.3099 -151.3847 -154.9878 82.8214 -34.2535 -32.5152 -154.2533 88.4469 91.1594 -30.5787 -147.8785 -152.1787 86.0832 -31.2167 64.3026 -173.4473 -55.6213 -174.7285 -52.4784 65.3476 -57.3021 64.948 -177.226 -29.7363 -152.2921 89.6744 91.0425 -31.5133 -149.5468 -150.918 86.5262 -31.5073 3.402 -178.3107 124.1139 -57.5988 -113.6055 64.6817 67.2392 -52.409 -172.1479 -52.0289 -171.6771 68.584 -176.4528 63.8991 -55.8399 178.337 -1.2204 0.0204 -179.537 -178.3892 1.8438 -0.0492 -179.8162 0.0308 -179.5988 179.5789 -0.0506 0.0277 179.7255 179.7971 -0.5051 -0.0519 179.5782 178.3199 -2.05 0.0229 -179.6756 -178.3588 1.9427 -97.3968 24.1204 141.3488 80.9241 -157.5587 -40.3303 -179.5626 58.2261 -57.5125 58.1946 -64.0168 -179.7554 -57.3508 -179.5621 64.6992 179.7165 -58.1547 57.5658 -58.3995 63.7292 179.4498 57.9109 -179.9604 -64.2398 59.5807 -59.997 179.7888 -62.3232 178.0991 57.8849 -178.5056 61.9167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:20,11,19,18,9,6,7,17,15,16,12,13,4,5,3,14,10,8,2,1/E:(6,7)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,16.3,17.3/rA:49ONCCCCCCCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s1s3;s6s7;s8;s8;s10;s10;;s12s14;s13s14;s14;s17;s18;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s13;s1;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.901764 0.000000 2.415455 1.459530 0.000000 2.602407 1.471252 2.416736 0.000000 4.293594 1.461419 2.419443 2.431632 0.000000 4.072684 2.520430 3.765428 1.535512 2.737851 0.000000 5.244868 2.455549 3.761492 2.961154 1.533497 2.516184 0.000000 1.434366 2.509487 1.546962 2.976844 3.807470 4.495554 4.940008 0.000000 5.004283 2.786191 4.236175 2.527431 2.559689 1.521433 1.530724 5.097455 0.000000 2.419588 2.957983 2.507588 3.586315 4.234005 4.938672 5.055670 1.532229 5.181175 0.000000 2.385507 3.869934 2.566013 4.363385 4.983071 5.890641 6.277653 1.538618 6.564748 2.531812 0.000000 2.666127 3.536490 3.516997 3.734135 4.884506 4.906565 5.386601 2.499864 5.146559 1.374885 3.573861 0.000000 3.693780 3.589554 3.055364 4.582278 4.552559 5.837703 5.374623 2.499736 5.807797 1.374658 3.049997 2.415976 0.000000 4.942808 4.991711 5.004293 5.639610 5.987484 6.607468 6.277317 4.280848 6.337058 2.748620 5.042606 2.415897 2.416053 0.000000 4.059357 4.544716 4.672244 4.847701 5.735601 5.813406 5.998729 3.781606 5.760798 2.380573 4.729293 1.394833 2.789835 1.394865 0.000000 4.797372 4.586158 4.335441 5.527600 5.455702 6.618223 5.987988 3.781554 6.358514 2.380435 4.347000 2.789731 1.394926 1.394940 2.416083 0.000000 6.390076 6.325199 6.445083 6.957189 7.203590 7.773694 7.296055 5.772087 7.327907 4.239858 6.486133 3.781591 3.781729 1.491239 2.499893 2.499937 0.000000 7.115579 6.479864 6.887991 7.133410 7.124161 7.679739 6.917263 6.510801 6.958433 5.026707 7.437951 4.563756 4.564019 2.513873 3.339966 3.340185 1.536284 0.000000 8.596827 7.992328 8.407565 8.627323 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AuxInfo=1/0/N:20,11,19,18,9,6,7,17,15,16,12,13,4,5,3,14,10,8,2,1/E:(6,7)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,16.3,17.3/rA:49ONCCCCCCCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s1s3;s6s7;s8;s8;s10;s10;;s12s14;s13s14;s14;s17;s18;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s13;s1;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.150367 0.000000 2.500563 1.462292 0.000000 3.048832 1.487115 2.483735 0.000000 4.589511 1.479634 2.484085 2.470878 0.000000 4.545508 2.508775 3.831310 1.551781 2.737212 0.000000 5.556184 2.488860 3.797912 3.034132 1.554652 2.536976 0.000000 1.487388 2.567291 1.564919 3.184245 3.867369 4.655600 4.936262 0.000000 5.278041 2.738142 4.197614 2.537535 2.560901 1.544141 1.555408 5.031817 0.000000 2.420700 2.995813 2.576240 3.666655 4.224830 4.883415 4.892953 1.531397 4.874585 0.000000 2.454983 3.874858 2.535526 4.612604 4.957823 6.108362 6.186342 1.551664 6.484042 2.538787 0.000000 2.704908 3.817490 3.706734 4.030209 5.128885 5.089850 5.523806 2.570133 5.118246 1.413938 3.594735 0.000000 3.761683 3.467940 3.128246 4.501417 4.307492 5.517906 4.845087 2.556565 5.141811 1.417954 3.146793 2.432082 0.000000 5.044098 5.137181 5.218007 5.723919 6.023291 6.423819 6.026644 4.401404 5.845119 2.870393 5.139358 2.467755 2.463739 0.000000 4.116446 4.808412 4.883416 5.073302 5.945175 5.870944 6.047646 3.868367 5.594387 2.455709 4.766876 1.413503 2.806849 1.416515 0.000000 4.874038 4.535395 4.459754 5.453269 5.253309 6.244039 5.435541 3.858638 5.615679 2.459287 4.438582 2.813080 1.409556 1.419701 2.427344 0.000000 6.520591 6.489173 6.687702 7.033204 7.242144 7.539742 7.014144 5.922903 6.781955 4.391768 6.616145 3.866982 3.858697 1.521688 2.563158 2.558635 0.000000 7.269810 6.645504 7.146590 7.137176 7.168037 7.325267 6.614087 6.668360 6.330488 5.179511 7.570135 4.708796 4.592976 2.564919 3.489242 3.338120 1.554522 0.000000 8.764238 8.169872 8.685520 8.634658 8.626468 8.727268 7.966185 8.186091 7.665369 6.681432 9.027566 6.147564 6.051633 3.940226 4.840218 4.723905 2.580906 1.545056 0.000000 9.684303 8.688006 9.403862 9.096126 8.946649 8.928829 8.045590 9.111721 7.719032 7.668575 10.080509 7.186819 7.031403 5.139409 5.972507 5.789970 3.962684 2.574595 1.544048 0.000000 2.650230 2.162486 1.129838 2.746562 2.965204 4.111432 4.410883 2.169914 4.786861 3.508048 2.762065 4.537738 4.184326 6.268734 5.818243 5.545690 7.758373 8.247929 9.790073 10.503739 0.000000 3.426251 2.087692 1.106436 3.407517 2.558731 4.568093 3.906857 2.173597 4.656140 2.917010 2.647401 4.244009 2.969300 5.313483 5.261574 4.300760 6.728651 7.182341 8.686943 9.402320 1.788215 0.000000 2.504225 2.110210 2.822334 1.103416 3.361778 2.194729 3.776773 2.942574 3.023951 3.195718 4.445750 3.219279 4.243517 5.120887 4.270376 5.085032 6.420655 6.632506 8.117050 8.680697 3.210065 3.822119 0.000000 3.033309 2.157873 2.667515 1.123347 3.000346 2.198877 3.833266 3.415327 3.470906 4.277485 4.640898 4.700058 5.222160 6.621911 5.887101 6.309307 7.991950 8.194631 9.702690 10.204443 2.443231 3.650693 1.786113 0.000000 4.991785 2.163913 2.946942 2.726978 1.121055 2.860115 2.203263 4.448525 3.078680 5.080148 5.434158 5.978618 5.294143 7.082525 6.906573 6.322914 8.332884 8.264041 9.720622 10.002676 3.007880 3.092073 3.783788 2.869500 0.000000 4.973929 2.111697 2.585866 3.409933 1.105774 3.828181 2.191971 3.961673 3.469252 4.276578 4.787795 5.380273 4.053808 6.001375 6.134533 5.013231 7.199921 7.187148 8.620422 8.988861 3.142938 2.171282 4.191797 3.884431 1.783187 0.000000 4.828917 3.411927 4.639293 2.180081 3.829313 1.105838 3.509522 5.214812 2.199640 5.359608 6.707485 5.285382 6.134109 6.712284 5.997439 6.755132 7.749396 7.507366 8.848624 9.020534 4.880727 5.480859 2.377606 2.678554 3.938250 4.909962 0.000000 5.202492 3.013241 4.235613 2.201669 2.836136 1.108262 2.741884 5.290689 2.176234 5.725196 6.631910 6.072554 6.312378 7.426823 6.919444 7.129078 8.562698 8.320434 9.713799 9.850201 4.291111 4.892757 3.072417 2.398304 2.532550 3.923567 1.776470 0.000000 6.498674 3.394964 4.635747 3.812505 2.181501 3.055007 1.108174 5.905438 2.203201 5.968543 7.090340 6.625310 5.883837 7.092372 7.147396 6.466747 8.020149 7.515985 8.796019 8.733756 5.087596 4.672589 4.669361 4.435646 2.358785 2.695586 3.984017 2.879151 0.000000 5.918945 2.980322 4.134479 3.777943 2.191182 3.439785 1.105459 5.111225 2.187041 4.787825 6.291394 5.431230 4.447580 5.478926 5.740491 4.822590 6.333266 5.844364 7.143276 7.196067 4.934066 4.045113 4.333392 4.682939 3.062892 2.370228 4.320227 3.805383 1.784090 0.000000 6.311413 3.830699 5.292612 3.506428 3.474855 2.196859 2.200223 6.128946 1.106515 5.911215 7.589318 6.044483 6.126580 6.596263 6.382357 6.459903 7.368181 6.713525 7.918783 7.762802 5.836726 5.721659 3.949618 4.343718 3.838563 4.338949 2.509078 2.558900 2.395462 2.712248 0.000000 4.967319 2.832556 4.187066 2.722808 3.053797 2.168684 2.189479 4.707180 1.105486 4.249083 6.194526 4.306917 4.497123 4.859702 4.611711 4.789989 5.738697 5.294720 6.645330 6.781905 4.953473 4.659520 2.821147 3.807872 3.814885 3.811476 2.557254 3.082614 3.062700 2.361713 1.782409 0.000000 2.773617 4.151233 2.717443 4.791127 5.123552 6.303653 6.503256 2.203125 6.858650 3.504281 1.108183 4.531040 4.143850 6.212559 5.784196 5.485231 7.701933 8.607150 10.083999 11.092162 2.478821 2.853602 4.777727 4.566119 5.377613 4.972364 6.927196 6.666819 7.303462 6.749825 7.957628 6.729024 0.000000 2.626800 4.719293 3.491658 5.280299 5.917519 6.790045 7.053864 2.179724 7.196144 2.806070 1.102863 3.511178 3.528697 5.104578 4.610315 4.623137 6.522401 7.641002 9.038030 10.203023 3.711255 3.705552 4.907781 5.313949 6.429339 5.806369 7.260831 7.399930 8.009570 7.123993 8.288115 6.790934 1.796366 0.000000 3.429250 4.169362 2.865898 5.179409 5.027484 6.582167 6.227998 2.211331 6.736911 2.778795 1.104373 4.007482 2.849615 5.032663 4.968889 4.094017 6.437230 7.387359 8.801765 9.857849 3.266619 2.534297 5.113980 5.329397 5.588777 4.622600 7.285280 7.089389 7.106642 6.175712 7.832781 6.434134 1.792200 1.789144 0.000000 2.272758 4.062724 3.947688 3.908383 5.483628 5.012744 5.931788 2.759963 5.332847 2.162531 3.806275 1.092892 3.419293 3.458299 2.184505 3.905936 4.746246 5.549034 6.939712 7.941867 4.567521 4.695474 2.936827 4.412357 6.193402 5.889211 5.037609 5.979615 7.000288 6.018671 6.233421 4.600325 4.582766 3.606962 4.470110 0.000000 4.182616 3.472277 2.945936 4.746151 4.041727 5.767123 4.759873 2.762703 5.371960 2.185123 3.048983 3.432310 1.097283 3.448113 3.903984 2.166269 4.724092 5.359435 6.772319 7.672888 3.943849 2.409196 4.724396 5.369590 4.971643 3.531215 6.532463 6.411792 5.699484 4.346345 6.370894 4.910687 3.905113 3.663831 2.452340 4.332535 0.000000 0.991166 3.354875 2.590699 3.142511 4.678008 4.652348 5.795237 2.022584 5.585913 3.279615 2.667996 3.692338 4.526749 6.000758 5.104333 5.734264 7.488858 8.204034 9.711550 10.591580 2.299487 3.540616 2.842592 2.768001 4.860772 5.088272 4.962616 5.122628 6.633590 6.293950 6.605723 5.458135 2.569054 2.956485 3.701036 3.221745 4.773781 0.000000 4.716680 5.632885 5.795829 5.668928 6.797294 6.350044 6.783936 4.742529 6.125058 3.444151 5.652160 2.173985 3.904498 2.174749 1.097702 3.425008 2.767077 3.613731 4.761239 5.892347 6.668218 6.270459 4.751564 6.463681 7.724835 7.086628 6.292805 7.436310 7.865102 6.515250 6.806122 5.098866 6.634469 5.375414 5.949410 2.511162 5.001665 5.693999 0.000000 5.866144 5.211550 5.148970 6.266490 5.687360 6.955586 5.783299 4.728000 6.158308 3.448462 5.152497 3.910708 2.172224 2.178802 3.425215 1.097680 2.760145 3.348845 4.547816 5.557020 6.238804 4.785109 6.015182 7.138947 6.772032 5.279665 7.539450 7.780684 6.729309 5.011035 6.934076 5.383120 6.164106 5.395385 4.607766 5.003532 2.483902 6.679388 4.336618 0.000000 6.784308 7.140565 7.316266 7.513454 8.019976 8.036508 7.802032 6.396010 7.398214 4.889784 7.077507 4.085100 4.611600 2.166127 2.684337 3.438000 1.107978 2.178227 2.799149 4.240027 8.336037 7.473538 6.772953 8.433481 9.080688 8.067404 8.113107 9.102063 8.828044 7.203754 7.957554 6.318366 8.163414 6.834209 7.016196 4.784651 5.562996 7.773408 2.457416 3.779851 0.000000 7.140794 7.098979 7.159094 7.802475 7.775823 8.375412 7.622501 6.391428 7.573461 4.892207 6.872214 4.581273 4.123353 2.168507 3.388950 2.747967 1.108917 2.175273 2.788435 4.228235 8.235103 7.048618 7.255177 8.735243 8.879411 7.584739 8.674209 9.358250 8.602741 6.859436 8.186613 6.577217 7.970510 6.760160 6.535821 5.523116 4.827736 8.089871 3.697928 2.579255 1.778529 0.000000 6.939183 6.291764 6.949612 6.575666 6.859851 6.635779 6.203355 6.515864 5.687043 5.088831 7.592827 4.453808 4.761671 2.797400 3.304190 3.713345 2.185514 1.108724 2.184717 2.812233 8.011711 7.136162 6.023901 7.646325 7.911990 7.047033 6.696153 7.658840 7.101909 5.552687 5.995114 4.618066 8.585041 7.683396 7.555176 5.150803 5.606802 7.857766 3.269077 3.976558 2.529530 3.090374 0.000000 7.275994 6.232193 6.771914 6.891350 6.561266 7.030302 5.965348 6.499669 5.902056 5.080034 7.391189 4.902146 4.280770 2.792174 3.889459 3.077801 2.185870 1.108964 2.183168 2.806400 7.894409 6.678674 6.548737 7.965061 7.668545 6.478262 7.354073 7.949606 6.809919 5.088420 6.285886 4.955078 8.390789 7.607504 7.101612 5.832214 4.869033 8.158606 4.273053 2.855366 3.092483 2.530834 1.774046 0.000000 8.954794 8.692657 9.172448 9.027112 9.286919 9.159325 8.668400 8.527253 8.216877 7.011847 9.361880 6.280323 6.550893 4.225549 4.899411 5.246742 2.805373 2.178008 1.109454 2.182298 10.247671 9.269964 8.394986 10.065606 10.366526 9.354375 9.168867 10.191967 9.539685 7.926350 8.473072 7.153214 10.431634 9.255540 9.224578 6.959259 7.375571 9.925186 4.582799 5.224987 2.566324 3.111299 2.536536 3.095701 0.000000 9.215140 8.648980 9.036547 9.259327 9.068944 9.450258 8.501483 8.511656 8.369198 7.002065 9.194770 6.602385 6.206641 4.217942 5.308019 4.814055 2.800714 2.178069 1.109590 2.182643 10.154145 8.920421 8.778460 10.309199 10.182393 8.933678 9.661201 10.413656 9.326758 7.610314 8.684346 7.377094 10.268249 9.187556 8.852410 7.474369 6.828296 10.162058 5.341923 4.427943 3.117234 2.549201 3.096775 2.538144 1.774833 0.000000 9.487069 8.465786 9.302155 8.707202 8.743645 8.412817 7.749267 9.049093 7.238598 7.655463 10.145893 7.069764 7.188717 5.303334 5.911916 6.057923 4.287868 2.839549 2.197967 1.106358 10.366656 9.413189 8.270585 9.814742 9.755320 8.918805 8.396430 9.337199 8.414486 6.997763 7.183409 6.307579 11.123676 10.283038 10.031428 7.715867 7.892441 10.374198 5.730455 5.996207 4.465408 4.796868 2.625356 3.164297 2.549604 3.108803 0.000000 9.740068 8.427095 9.173483 8.955465 8.517049 8.736982 7.567781 9.039878 7.418724 7.651759 9.996182 7.363878 6.879838 5.301443 6.260973 5.689800 4.287748 2.843433 2.198530 1.106453 10.279796 9.073152 8.667842 10.072165 9.564939 8.480381 8.940731 9.586674 8.177615 6.642309 7.439433 6.568415 10.975069 10.226295 9.693328 8.190959 7.385842 10.607971 6.361057 5.316286 4.807119 4.452880 3.177308 2.623203 3.108862 2.547929 1.785324 0.000000 10.724707 9.792188 10.490380 10.192747 10.041903 10.007873 9.121852 10.161792 8.792709 8.698321 11.089297 8.180137 8.042117 6.076152 6.914424 6.755860 4.779664 3.538242 2.204296 1.105725 11.593541 10.472630 9.758756 11.299776 11.096677 10.065526 10.069457 10.925853 9.779831 8.259443 8.791591 7.864737 12.117626 11.169942 10.845033 8.920427 8.676312 11.644746 6.757766 6.464729 4.925291 4.913135 3.827451 3.824301 2.528877 2.531834 1.787415 1.787311 0.000000 0.4172293 0.1847128 0.1461527 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= 246 246 246 246 246 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 15931 NPrTT= 79113 LenC2= 14003 LenP2D= 43456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.35D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 246 246 246 246 246 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -831.613348622117 -831.759078330079 -0.145729707961 -832.088301430810 -0.329223100731 -832.096785021204 -0.008483590395 -832.103622835772 -0.006837814567 -832.104103388833 -0.000480553062 -832.104148037759 -0.000044648925 -832.104153067459 -0.000005029700 -832.104047698315 0.000105369144 -832.104050892960 -0.000003194645 -832.104050057514 0.000000835446 -832.104051120589 -0.000001063075 -832.104051124460 -0.000000003872 -832.104051124710 -0.000000000250 -832.104051124760 -0.000000000049 -832.104051124794 -0.000000000034 -832.104051125 16 8.290584421590e+02 -5.165358058586e+03 1.889243443691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221436 IEndB= 221436 NGot= 402653184 MDV= 402515211 LenX= 402515211 LenY= 402448206 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. 5.52045066e-01 1.21709164e-01 -4.60043975e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 1 1 1 1 1 -0.010899152 0.007906160 0.028143508 -0.005809175 0.004480630 -0.002366489 -0.006839484 0.002403990 -0.004900646 -0.008536085 -0.021723085 0.017597055 -0.007105103 -0.007599130 -0.000514082 0.006801831 -0.005859772 -0.006788181 -0.000515388 -0.006792048 -0.007258329 -0.006710389 0.003338888 -0.017993173 -0.005795083 -0.002089228 0.005133118 0.054762585 0.010666604 0.006207264 -0.000699944 0.000558591 -0.005411072 -0.016779636 -0.008062569 0.023088932 -0.017422603 -0.000083893 -0.017634020 -0.014337004 0.001137149 0.002799798 0.001828211 -0.001643659 0.006421627 0.002084469 0.001466509 -0.010821050 -0.006567293 0.000323716 0.000391067 -0.005396689 0.004969460 0.000700285 0.003060346 -0.002614465 -0.000545305 -0.005411601 -0.003163618 -0.000015346 0.016662848 0.007988233 -0.000416941 -0.003588433 -0.001039670 -0.004466876 -0.000086525 0.008424645 0.000639948 0.007933885 0.010137986 0.000409900 0.015172107 -0.000988331 -0.002592812 -0.002318169 0.005401851 -0.004187606 0.000867976 0.001322638 0.006165973 0.007023239 -0.003582345 -0.001428078 0.004692557 -0.004512056 -0.004723542 -0.004832653 0.000841958 -0.003173620 0.001341322 -0.006670356 0.002358698 -0.005143302 0.001711491 0.003033997 0.008998567 0.000162972 -0.002028813 -0.004546512 0.000488210 0.003454462 -0.002083048 0.001616229 -0.006064463 0.009642419 0.002434774 0.000090296 0.005310770 0.001954229 -0.005112283 0.014606600 0.003862045 0.001618410 -0.005144660 -0.001264017 0.004989737 -0.005933657 0.000391425 -0.004269168 -0.003224366 -0.000469945 0.006601467 -0.004612629 0.001346713 -0.005862137 0.003983086 -0.003437183 0.004571940 0.003370337 -0.001625340 -0.005960880 -0.002804073 0.003929255 0.006663217 -0.003272531 0.006165785 -0.004399048 0.003075497 -0.005178434 0.004247823 0.002390493 -0.003038016 -0.006105155 -0.007193958 -0.003994976 -0.000289408 0.054762585 0.008382714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -832.130300864639 -832.130319007556 -0.000018142917 -832.130318805512 0.000000202044 -832.130319100688 -0.000000295177 -832.130319103204 -0.000000002516 -832.130319106256 -0.000000003051 -832.130319106357 -0.000000000101 -832.130319106373 -0.000000000016 -832.130319106 8 8.276406494462e+02 -5.123196990906e+03 1.868985298198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221436 IEndB= 221436 NGot= 402653184 MDV= 402515211 LenX= 402515211 LenY= 402448206 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 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 -18.753631 -13.976201 -9.959944 -9.921169 -9.910480 -9.902686 -9.898790 -9.898308 -9.892086 -9.889918 -9.887754 -9.887620 -9.885498 -9.885431 -9.884125 -9.883541 -9.883279 -9.881151 -9.878946 -9.876642 -0.924255 -0.831514 -0.766799 -0.724737 -0.711362 -0.694831 -0.668498 -0.665762 -0.658144 -0.627883 -0.615633 -0.573403 -0.555307 -0.549476 -0.539536 -0.527087 -0.509566 -0.495287 -0.465104 -0.446772 -0.442853 -0.424469 -0.417062 -0.409578 -0.401094 -0.388370 -0.386567 -0.377762 -0.373007 -0.370826 -0.361697 -0.357419 -0.354372 -0.344860 -0.342387 -0.338673 -0.334515 -0.324017 -0.323201 -0.313387 -0.305974 -0.302845 -0.299997 -0.291690 -0.285161 -0.281883 -0.274019 -0.272140 -0.268161 -0.265030 -0.262447 -0.261066 -0.216946 -0.209237 -0.195799 -0.147166 -0.023013 -0.019805 0.040862 0.076318 0.090862 0.092543 0.093945 0.096673 0.098248 0.100172 0.109131 0.114716 0.119402 0.126649 0.130236 0.136095 0.139613 0.144793 0.147741 0.150814 0.153829 0.160370 0.162086 0.168303 0.169520 0.171176 0.176600 0.177577 0.181364 0.184687 0.187196 0.190552 0.191699 0.196836 0.204269 0.207107 0.208605 0.213500 0.215688 0.222404 0.230051 0.233012 0.241867 0.244400 0.249499 0.255035 0.259353 0.266260 0.269194 0.272961 0.280474 0.283455 0.287033 0.294388 0.296814 0.303217 0.305688 0.310459 0.316010 0.324030 0.335632 0.338027 0.343900 0.351436 0.352180 0.358664 0.361236 0.367391 0.383710 0.386770 0.391608 0.393339 0.400738 0.407611 0.415441 0.419489 0.425706 0.432273 0.438753 0.441283 0.447782 0.461351 0.463190 0.468056 0.473210 0.474403 0.481208 0.495213 0.495836 0.512675 0.523230 0.530354 0.540190 0.557262 0.560630 0.573952 0.604650 0.606657 0.619692 0.649361 0.665309 0.673431 0.680585 0.693550 0.718674 0.723486 0.779607 0.785059 0.797435 0.829210 0.858623 0.862792 0.882669 0.893161 0.902001 0.912103 0.917050 0.927702 0.935246 0.946262 0.953275 0.975475 0.987888 0.994001 1.002842 1.013094 1.028190 1.030536 1.036104 1.047297 1.069481 1.075572 1.077742 1.093740 1.096767 1.110050 1.114021 1.127943 1.131631 1.138764 1.146901 1.163775 1.176600 1.192581 1.197271 1.203876 1.208252 1.214666 1.221850 1.254384 1.285884 1.292942 1.303819 1.320230 1.346143 1.414369 1.433096 1.453420 1.476900 1.533703 1.638408 1.797414 22.366436 22.495635 22.523885 22.561050 22.594050 22.598941 22.605554 22.617591 22.633200 22.636243 22.662454 22.672293 22.676665 22.689178 22.697312 22.702320 22.751677 22.812801 31.570504 41.554729 29.117729 22.048597 15.960308 15.957303 15.958874 15.958588 15.954245 15.955542 15.954208 15.954446 15.954541 15.956946 15.955484 15.958980 15.954185 15.958351 15.957839 15.958221 15.958448 15.957732 2.470691 1.732770 1.491751 1.456615 1.378428 1.481438 1.467341 1.432187 1.603389 1.493843 1.470817 1.461713 1.388343 1.501912 1.452673 1.472191 1.268376 1.401632 1.374978 1.090526 1.313941 0.974188 1.114783 1.090292 1.177636 1.256310 1.186407 1.279785 1.030085 1.131379 1.073933 1.193875 1.192889 1.162652 1.174247 1.182121 1.229049 1.145444 1.262296 1.357917 1.270068 1.161025 1.169457 1.351095 1.334466 1.191282 1.346154 1.197972 1.385646 1.365086 1.614733 1.286665 2.051568 1.267333 1.328076 1.688291 1.394389 1.462381 1.378659 1.193087 1.059504 1.639200 1.214314 1.206867 1.267006 1.286450 1.134700 1.162824 1.283710 1.160814 0.984237 1.101577 1.082631 1.229475 1.175580 1.208951 1.266467 1.235031 1.117228 1.164133 1.164689 1.207161 1.374149 1.257051 1.054529 1.101158 1.345984 1.207247 1.308746 1.281668 1.399040 1.354684 1.303732 1.258367 1.402528 1.306360 1.264862 1.305512 1.276482 1.419199 1.594086 1.254981 1.442517 1.280009 1.262950 1.408671 1.279132 1.528524 1.405067 1.720210 1.424063 1.376778 1.320788 1.267620 1.510375 1.357477 1.366500 1.739815 1.649308 1.649971 1.784164 1.689905 1.642787 1.939795 2.027644 1.793548 1.593320 1.842761 2.267141 2.180507 1.845265 2.064128 1.931929 2.244735 1.886066 2.022113 2.167660 1.783122 2.261676 2.174324 2.226724 2.582543 1.971518 2.027289 2.149715 2.291409 2.026724 1.847058 1.988140 1.872226 1.985890 2.014703 2.029900 2.335172 1.951078 2.976112 1.883775 2.449688 2.222733 2.188159 1.906133 1.832702 2.408376 2.287329 2.537432 2.579805 2.749763 2.936103 2.775369 2.898074 3.019534 2.865127 2.956261 2.839624 3.057349 2.934017 2.809922 2.938427 2.986100 2.989047 2.985520 3.020115 2.680130 2.813025 3.026169 2.841519 2.783573 2.787427 2.691710 2.678248 2.644490 2.630355 2.658413 2.735335 2.652687 2.752825 2.663137 2.759113 2.756022 2.697649 2.692481 2.711045 2.744058 2.742226 2.704230 2.762090 2.832791 2.884027 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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 H 1S 2S 22 H 1S 2S 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 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|22 H 1S|2S|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|49 H 1S|2S 1.13235 0.85943 0.94229 0.93439 1.03029 1.35005 1.05563 0.26830 0.53518 0.36511 1.15930 0.83098 0.82245 0.74229 1.23723 0.89533 0.90382 0.40217 0.04691 0.03358 1.17436 0.81411 0.73193 0.62740 0.89427 0.81336 0.91713 0.20019 0.01571 0.19633 1.17435 0.81420 0.73205 0.62844 0.91656 0.88876 0.81642 0.19783 0.08156 0.10308 1.17435 0.81422 0.73226 0.62738 0.90855 0.85242 0.85976 0.19897 0.07739 0.13260 1.17429 0.81422 0.72209 0.63405 0.89257 0.85592 0.90977 0.14569 0.09601 0.19139 1.17432 0.81422 0.72622 0.61288 0.90463 0.87072 0.87192 0.17047 0.11432 0.12421 1.17452 0.81378 0.74091 0.54259 0.88080 0.89299 0.71707 0.10860 0.02378 -0.00155 1.17430 0.81426 0.72454 0.62195 0.89183 0.91234 0.84839 0.15745 0.18898 0.07455 1.17438 0.81389 0.75343 0.43380 0.88229 0.78023 0.92457 -0.14948 0.16610 -0.23858 1.17426 0.81423 0.72564 0.70333 0.91687 0.87307 0.91782 0.20254 0.16322 0.23729 1.17438 0.81399 0.74999 0.57027 0.91767 0.75763 0.94031 0.05416 0.23975 0.19261 1.17436 0.81398 0.74903 0.55221 0.91827 0.77569 0.92498 0.08261 0.24704 0.16026 1.17442 0.81396 0.75565 0.40708 0.89538 0.76438 0.91482 -0.14708 0.18575 -0.27395 1.17439 0.81400 0.74883 0.56356 0.91665 0.77105 0.92411 0.11034 0.25885 0.14825 1.17438 0.81400 0.74820 0.56502 0.91617 0.77510 0.92460 0.11549 0.26160 0.14444 1.17427 0.81415 0.72104 0.69275 0.87244 0.87159 0.92883 0.11979 0.11674 0.24992 1.17434 0.81424 0.72757 0.60674 0.87059 0.85399 0.91953 0.09733 0.07525 0.21797 1.17431 0.81429 0.72474 0.60576 0.86812 0.86574 0.91569 0.11175 0.07019 0.18948 1.17426 0.81436 0.72481 0.68517 0.91529 0.86732 0.91622 0.22554 0.13993 0.23372 0.50857 0.32270 0.51585 0.28773 0.51564 0.22478 0.51305 0.32349 0.51392 0.30193 0.51821 0.27967 0.51468 0.27365 0.51575 0.28970 0.51473 0.29786 0.51553 0.27452 0.51554 0.28901 0.51315 0.26168 0.51033 0.29185 0.50746 0.24174 0.51088 0.26956 0.51250 0.20641 0.51840 0.27365 0.48880 0.17643 0.51691 0.25567 0.51711 0.25626 0.51371 0.28477 0.51268 0.28874 0.51322 0.28101 0.51390 0.28330 0.51410 0.29091 0.51405 0.29296 0.51082 0.27750 0.51086 0.27870 0.51139 0.27378 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 H H H H H -0.473024 -0.074057 -0.384768 -0.353267 -0.377914 -0.436003 -0.383906 0.106508 -0.408600 0.459356 -0.728254 -0.410758 -0.398447 0.509594 -0.430026 -0.438997 -0.561524 -0.357530 -0.340058 -0.696621 0.168726 0.196424 0.259580 0.163453 0.184148 0.202115 0.211674 0.194550 0.187406 0.209953 0.195451 0.225178 0.197822 0.250803 0.219559 0.281087 0.207944 0.334774 0.227418 0.226626 0.201514 0.198588 0.205772 0.202797 0.194994 0.192992 0.211680 0.210440 0.214830 0.00000 5.72971476e-01 -1.30200295e-01 -5.19192577e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4563 -0.3309 -1.3197 1.9930 -110.0505 -125.8380 -119.8054 3.5275 -1.6798 -2.6904 8.5141 -7.2733 -1.2407 3.5275 -1.6798 -2.6904 32.6559 7.5053 -1.6477 23.4350 23.3723 5.9776 -3.8473 5.6715 -3.1157 -1.6888 -6840.7506 -2930.2822 -807.2747 -166.6324 93.3468 -228.7184 -38.5817 46.2502 -39.2848 -1636.6255 -1290.0559 -630.1852 5.4567 13.9447 -85.5948 0 -832.1303191 6.558E-9 1.09E-5 6.3300073,-5.4075485,-0.9224588,2.6226128,-1.2488919,-2.0002479 C01 [X(C18H29N1O1)] 0.5729715 -0.1302003 -0.5191926 @ 0.000010878 -0.000006109 -0.000014188 -0.000053802 0.000008370 -0.000009997 0.000043954 0.000015664 -0.000021560 0.000023400 -0.000037432 0.000041633 0.000024158 -0.000023773 -0.000027684 0.000001237 0.000029745 0.000007414 -0.000004103 0.000005260 0.000001209 -0.000025896 0.000009924 0.000003903 -0.000006763 -0.000007875 -0.000000542 0.000002848 0.000002224 -0.000012611 0.000011076 -0.000000977 -0.000007484 -0.000013144 -0.000007624 0.000002282 0.000003934 0.000002783 0.000007218 -0.000009280 -0.000004101 -0.000011183 0.000015600 0.000007757 0.000003678 -0.000002318 -0.000005815 0.000004830 0.000013076 0.000019028 0.000003823 -0.000003496 -0.000013085 0.000005189 0.000002639 0.000001128 0.000003084 -0.000000198 0.000005662 0.000010143 -0.000014390 -0.000009634 -0.000001155 -0.000002008 -0.000005170 -0.000001838 0.000000421 0.000003327 -0.000003792 -0.000001655 0.000003643 -0.000009940 -0.000009431 -0.000000247 0.000000515 -0.000007558 -0.000002305 0.000001402 0.000004417 -0.000003019 -0.000001437 0.000003258 -0.000002349 0.000000103 0.000001329 -0.000001295 0.000007252 -0.000000062 -0.000008359 0.000001695 -0.000004354 0.000003758 0.000001822 0.000002696 0.000005542 0.000000228 -0.000001509 -0.000003138 -0.000008718 0.000000189 0.000000601 -0.000007067 0.000000273 -0.000004036 -0.000002548 0.000004354 0.000006557 -0.000006338 -0.000001503 -0.000002251 -0.000003965 -0.000004514 0.000003833 -0.000007257 0.000001192 0.000002876 -0.000001384 -0.000001108 -0.000000482 0.000000907 0.000000350 -0.000000568 0.000000523 -0.000001019 -0.000001768 0.000002096 0.000000757 0.000005545 0.000003704 -0.000002101 -0.000000785 0.000004885 0.000002906 0.000002730 0.000007052 -0.000001764 0.000001314 0.000007206 -0.000001329 0.000002510 0.000008243 -0.000001356 -0.000000532 0.000009465 -0.000000284 0.000002946 0.000009185 246.19869999999986 AuxInfo=1/0/N:20,11,19,18,9,6,7,17,15,16,12,13,4,5,3,14,10,8,2,1/E:(6,7)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,16.3,17.3/rA:49ONCCCCCCCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s1s3;s6s7;s8;s8;s10;s10;;s12s14;s13s14;s14;s17;s18;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s13;s1;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000046275 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:20,11,19,18,9,6,7,17,15,16,12,13,4,5,3,14,10,8,2,1/E:(6,7)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,16.3,17.3/rA:49ONCCCCCCCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s1s3;s6s7;s8;s8;s10;s10;;s12s14;s13s14;s14;s17;s18;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s13;s1;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2050.inp" -scrdir="/scratch/" chk=000046275-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 000046275 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 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000224 0.000062 0.095644 0.024731 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.057503e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1594.4407759770 258 596 258 76 76 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:20,11,19,18,9,6,7,17,15,16,12,13,4,5,3,14,10,8,2,1/E:(6,7)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,16.3,17.3/rA:49ONCCCCCCCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s1s3;s6s7;s8;s8;s10;s10;;s12s14;s13s14;s14;s17;s18;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s13;s1;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.150367 0.000000 2.500562 1.462293 0.000000 3.048832 1.487114 2.483735 0.000000 4.589511 1.479634 2.484086 2.470877 0.000000 4.545507 2.508774 3.831310 1.551780 2.737211 0.000000 5.556184 2.488860 3.797913 3.034132 1.554652 2.536975 0.000000 1.487388 2.567292 1.564919 3.184246 3.867369 4.655600 4.936262 0.000000 5.278040 2.738141 4.197614 2.537535 2.560901 1.544142 1.555408 5.031817 0.000000 2.420700 2.995813 2.576240 3.666655 4.224829 4.883414 4.892953 1.531397 4.874585 0.000000 2.454982 3.874859 2.535526 4.612605 4.957823 6.108362 6.186342 1.551664 6.484042 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4.640897 4.700057 5.222159 6.621910 5.887100 6.309307 7.991949 8.194631 9.702690 10.204442 2.443230 3.650693 1.786113 0.000000 4.991784 2.163914 2.946942 2.726978 1.121056 2.860115 2.203263 4.448526 3.078680 5.080148 5.434158 5.978618 5.294144 7.082524 6.906574 6.322915 8.332884 8.264042 9.720622 10.002676 3.007881 3.092073 3.783789 2.869500 0.000000 4.973929 2.111698 2.585867 3.409934 1.105774 3.828181 2.191971 3.961674 3.469252 4.276578 4.787796 5.380273 4.053808 6.001375 6.134533 5.013231 7.199920 7.187148 8.620422 8.988860 3.142939 2.171282 4.191798 3.884432 1.783188 0.000000 4.828917 3.411927 4.639293 2.180081 3.829313 1.105838 3.509522 5.214813 2.199640 5.359608 6.707485 5.285382 6.134109 6.712284 5.997439 6.755132 7.749395 7.507365 8.848623 9.020533 4.880727 5.480859 2.377605 2.678554 3.938250 4.909962 0.000000 5.202492 3.013241 4.235613 2.201669 2.836136 1.108262 2.741884 5.290689 2.176234 5.725196 6.631910 6.072555 6.312379 7.426823 6.919444 7.129078 8.562697 8.320435 9.713799 9.850201 4.291111 4.892757 3.072417 2.398304 2.532550 3.923568 1.776470 0.000000 6.498674 3.394964 4.635748 3.812504 2.181501 3.055007 1.108174 5.905438 2.203201 5.968543 7.090340 6.625310 5.883838 7.092372 7.147396 6.466747 8.020148 7.515985 8.796019 8.733756 5.087596 4.672588 4.669361 4.435646 2.358785 2.695585 3.984017 2.879152 0.000000 5.918945 2.980322 4.134480 3.777943 2.191182 3.439785 1.105459 5.111225 2.187041 4.787825 6.291394 5.431231 4.447581 5.478926 5.740491 4.822590 6.333266 5.844364 7.143276 7.196066 4.934066 4.045114 4.333392 4.682940 3.062893 2.370229 4.320227 3.805384 1.784090 0.000000 6.311413 3.830699 5.292612 3.506428 3.474854 2.196859 2.200223 6.128946 1.106515 5.911215 7.589319 6.044484 6.126580 6.596263 6.382357 6.459903 7.368181 6.713526 7.918783 7.762802 5.836725 5.721659 3.949617 4.343717 3.838563 4.338949 2.509077 2.558900 2.395462 2.712248 0.000000 4.967318 2.832555 4.187066 2.722807 3.053797 2.168684 2.189479 4.707180 1.105486 4.249082 6.194526 4.306916 4.497123 4.859701 4.611711 4.789988 5.738696 5.294720 6.645330 6.781905 4.953472 4.659519 2.821147 3.807872 3.814885 3.811476 2.557253 3.082615 3.062701 2.361713 1.782410 0.000000 2.773617 4.151234 2.717443 4.791128 5.123552 6.303654 6.503256 2.203125 6.858650 3.504281 1.108183 4.531041 4.143850 6.212559 5.784196 5.485232 7.701933 8.607151 10.083999 11.092162 2.478822 2.853602 4.777728 4.566119 5.377614 4.972364 6.927197 6.666820 7.303463 6.749826 7.957628 6.729024 0.000000 2.626800 4.719293 3.491657 5.280299 5.917519 6.790045 7.053864 2.179724 7.196144 2.806071 1.102863 3.511179 3.528697 5.104578 4.610315 4.623138 6.522401 7.641002 9.038030 10.203023 3.711255 3.705552 4.907782 5.313949 6.429339 5.806370 7.260831 7.399930 8.009570 7.123994 8.288115 6.790934 1.796366 0.000000 3.429249 4.169362 2.865898 5.179408 5.027484 6.582166 6.227998 2.211331 6.736911 2.778795 1.104373 4.007482 2.849614 5.032662 4.968889 4.094017 6.437229 7.387358 8.801765 9.857849 3.266619 2.534297 5.113981 5.329397 5.588777 4.622600 7.285280 7.089389 7.106642 6.175712 7.832781 6.434133 1.792199 1.789144 0.000000 2.272759 4.062724 3.947688 3.908383 5.483627 5.012744 5.931787 2.759963 5.332847 2.162532 3.806276 1.092892 3.419292 3.458298 2.184505 3.905936 4.746245 5.549034 6.939711 7.941866 4.567521 4.695475 2.936827 4.412356 6.193402 5.889212 5.037609 5.979615 7.000289 6.018671 6.233421 4.600324 4.582766 3.606963 4.470110 0.000000 4.182615 3.472277 2.945936 4.746150 4.041726 5.767123 4.759873 2.762702 5.371960 2.185122 3.048983 3.432310 1.097283 3.448112 3.903984 2.166269 4.724092 5.359435 6.772319 7.672888 3.943848 2.409195 4.724395 5.369589 4.971643 3.531215 6.532463 6.411792 5.699484 4.346345 6.370894 4.910686 3.905113 3.663831 2.452339 4.332535 0.000000 0.991166 3.354876 2.590699 3.142512 4.678008 4.652348 5.795238 2.022585 5.585913 3.279616 2.667996 3.692339 4.526749 6.000758 5.104334 5.734265 7.488858 8.204034 9.711551 10.591581 2.299487 3.540617 2.842593 2.768001 4.860773 5.088273 4.962617 5.122628 6.633590 6.293951 6.605723 5.458135 2.569055 2.956485 3.701036 3.221745 4.773781 0.000000 4.716679 5.632885 5.795828 5.668928 6.797293 6.350044 6.783936 4.742528 6.125058 3.444150 5.652160 2.173984 3.904498 2.174748 1.097701 3.425007 2.767076 3.613731 4.761239 5.892347 6.668217 6.270458 4.751563 6.463680 7.724835 7.086628 6.292805 7.436311 7.865103 6.515250 6.806123 5.098866 6.634468 5.375413 5.949410 2.511162 5.001665 5.693999 0.000000 5.866144 5.211550 5.148971 6.266490 5.687360 6.955586 5.783300 4.728000 6.158308 3.448462 5.152498 3.910708 2.172225 2.178802 3.425214 1.097680 2.760145 3.348845 4.547815 5.557020 6.238805 4.785109 6.015183 7.138948 6.772033 5.279665 7.539450 7.780684 6.729309 5.011035 6.934076 5.383120 6.164107 5.395385 4.607766 5.003532 2.483902 6.679389 4.336618 0.000000 6.784308 7.140565 7.316266 7.513454 8.019976 8.036508 7.802032 6.396010 7.398214 4.889784 7.077507 4.085100 4.611600 2.166128 2.684337 3.438000 1.107978 2.178227 2.799149 4.240027 8.336037 7.473538 6.772953 8.433481 9.080689 8.067404 8.113107 9.102064 8.828044 7.203754 7.957554 6.318367 8.163414 6.834210 7.016196 4.784651 5.562996 7.773409 2.457416 3.779851 0.000000 7.140794 7.098979 7.159093 7.802474 7.775823 8.375412 7.622501 6.391427 7.573461 4.892207 6.872214 4.581272 4.123352 2.168508 3.388950 2.747966 1.108917 2.175273 2.788436 4.228236 8.235103 7.048618 7.255176 8.735243 8.879411 7.584738 8.674208 9.358250 8.602741 6.859436 8.186613 6.577217 7.970509 6.760160 6.535820 5.523116 4.827736 8.089871 3.697928 2.579254 1.778529 0.000000 6.939183 6.291764 6.949613 6.575667 6.859851 6.635780 6.203356 6.515864 5.687044 5.088831 7.592827 4.453808 4.761671 2.797400 3.304190 3.713345 2.185512 1.108723 2.184716 2.812232 8.011711 7.136162 6.023901 7.646325 7.911991 7.047033 6.696153 7.658841 7.101910 5.552687 5.995115 4.618067 8.585041 7.683396 7.555176 5.150803 5.606802 7.857767 3.269077 3.976558 2.529530 3.090373 0.000000 7.275994 6.232192 6.771914 6.891349 6.561265 7.030302 5.965348 6.499668 5.902056 5.080033 7.391189 4.902145 4.280770 2.792174 3.889459 3.077800 2.185869 1.108964 2.183168 2.806401 7.894409 6.678674 6.548736 7.965060 7.668545 6.478262 7.354072 7.949606 6.809919 5.088420 6.285886 4.955077 8.390788 7.607504 7.101611 5.832213 4.869033 8.158606 4.273053 2.855366 3.092483 2.530834 1.774046 0.000000 8.954793 8.692657 9.172448 9.027112 9.286918 9.159325 8.668400 8.527253 8.216876 7.011846 9.361881 6.280323 6.550893 4.225549 4.899411 5.246742 2.805373 2.178007 1.109454 2.182299 10.247670 9.269963 8.394985 10.065606 10.366526 9.354375 9.168866 10.191967 9.539686 7.926349 8.473073 7.153213 10.431634 9.255540 9.224577 6.959259 7.375571 9.925187 4.582799 5.224986 2.566324 3.111300 2.536535 3.095701 0.000000 9.215140 8.648980 9.036547 9.259326 9.068944 9.450258 8.501483 8.511656 8.369197 7.002065 9.194770 6.602385 6.206641 4.217942 5.308019 4.814055 2.800714 2.178069 1.109590 2.182643 10.154145 8.920421 8.778460 10.309198 10.182393 8.933678 9.661201 10.413656 9.326758 7.610313 8.684346 7.377094 10.268250 9.187557 8.852410 7.474368 6.828296 10.162059 5.341923 4.427943 3.117234 2.549202 3.096774 2.538144 1.774832 0.000000 9.487069 8.465785 9.302155 8.707202 8.743644 8.412817 7.749267 9.049093 7.238597 7.655462 10.145894 7.069764 7.188717 5.303334 5.911916 6.057923 4.287868 2.839549 2.197968 1.106358 10.366656 9.413189 8.270585 9.814741 9.755320 8.918804 8.396429 9.337199 8.414486 6.997762 7.183409 6.307579 11.123676 10.283039 10.031428 7.715867 7.892441 10.374199 5.730455 5.996207 4.465408 4.796869 2.625356 3.164298 2.549605 3.108803 0.000000 9.740068 8.427095 9.173483 8.955465 8.517048 8.736982 7.567781 9.039878 7.418723 7.651759 9.996183 7.363878 6.879838 5.301444 6.260973 5.689800 4.287748 2.843433 2.198531 1.106453 10.279796 9.073152 8.667842 10.072164 9.564939 8.480381 8.940731 9.586675 8.177615 6.642309 7.439433 6.568415 10.975069 10.226295 9.693327 8.190959 7.385842 10.607972 6.361058 5.316285 4.807119 4.452880 3.177308 2.623204 3.108862 2.547929 1.785324 0.000000 10.724707 9.792187 10.490380 10.192746 10.041903 10.007873 9.121852 10.161792 8.792709 8.698320 11.089298 8.180137 8.042117 6.076152 6.914424 6.755860 4.779664 3.538242 2.204296 1.105725 11.593541 10.472630 9.758756 11.299776 11.096677 10.065526 10.069456 10.925853 9.779831 8.259443 8.791592 7.864737 12.117626 11.169942 10.845032 8.920426 8.676312 11.644746 6.757766 6.464728 4.925291 4.913136 3.827450 3.824302 2.528877 2.531833 1.787415 1.787311 0.000000 C18H29NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:20,11,19,18,9,6,7,17,15,16,12,13,4,5,3,14,10,8,2,1/E:(6,7)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.3,12.3,16.3,17.3/rA:49ONCCCCCCCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s1s3;s6s7;s8;s8;s10;s10;;s12s14;s13s14;s14;s17;s18;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s13;s1;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4172293 0.1847128 0.1461527 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= 15931 NPrTT= 79113 LenC2= 14003 LenP2D= 43456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.35D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 246 246 246 246 246 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -831.679747169735 -831.807057997987 -0.127310828252 -832.112981444086 -0.305923446099 -832.122415065706 -0.009433621619 -832.129875392828 -0.007460327122 -832.130247571259 -0.000372178431 -832.130293864759 -0.000046293501 -832.130300506379 -0.000006641620 -832.130213839217 0.000086667162 -832.130216785891 -0.000002946674 -832.130215512681 0.000001273210 -832.130217242673 -0.000001729992 -832.130217250971 -0.000000008298 -832.130217251462 -0.000000000491 -832.130217251548 -0.000000000086 -832.130217251557 -0.000000000010 -832.130217252 16 8.276411387142e+02 -5.123198471132e+03 1.868986339189e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221872 IEndB= 221872 NGot= 402653184 MDV= 402514775 LenX= 402514775 LenY= 402447770 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652432 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= 770000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 3.03D+02 8.71D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 6.60D+01 1.65D+00. 147 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 1.51D-01 3.18D-02. 147 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 3.53D-05 5.98D-04. 66 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 3.07D-09 2.97D-06. 3 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 1.30D-13 2.51D-08. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 2.01D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 659 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.715 14.375 179.460 1.259 -1.011 180.324 380.685 16.650 255.549 0.528 -9.879 357.526 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6864.300S 2017-05-14T11:11:38.000+02:00 -18.75363 -13.97620 -9.95994 -9.92117 -9.91048 -9.90268 -9.89877 -9.89828 -9.89206 -9.88989 -9.88772 -9.88761 -9.88550 -9.88542 -9.88410 -9.88353 -9.88328 -9.88116 -9.87895 -9.87663 -0.92425 -0.83151 -0.76678 -0.72473 -0.71136 -0.69482 -0.66849 -0.66576 -0.65813 -0.62787 -0.61563 -0.57340 -0.55531 -0.54947 -0.53953 -0.52708 -0.50956 -0.49528 -0.46510 -0.44677 -0.44285 -0.42447 -0.41705 -0.40957 -0.40109 -0.38836 -0.38656 -0.37775 -0.37299 -0.37082 -0.36170 -0.35741 -0.35437 -0.34485 -0.34238 -0.33867 -0.33452 -0.32401 -0.32320 -0.31339 -0.30596 -0.30285 -0.29999 -0.29168 -0.28515 -0.28187 -0.27402 -0.27214 -0.26815 -0.26503 -0.26244 -0.26107 -0.21694 -0.20921 -0.19578 -0.14716 -0.02298 -0.01979 0.04086 0.07633 0.09090 0.09255 0.09396 0.09668 0.09825 0.10019 0.10915 0.11472 0.11940 0.12666 0.13024 0.13613 0.13961 0.14479 0.14774 0.15082 0.15382 0.16038 0.16209 0.16831 0.16953 0.17120 0.17660 0.17760 0.18137 0.18470 0.18720 0.19056 0.19170 0.19683 0.20427 0.20715 0.20863 0.21352 0.21571 0.22242 0.23006 0.23301 0.24187 0.24441 0.24951 0.25504 0.25936 0.26628 0.26930 0.27301 0.28050 0.28347 0.28708 0.29443 0.29683 0.30321 0.30571 0.31047 0.31603 0.32402 0.33565 0.33806 0.34394 0.35148 0.35218 0.35866 0.36124 0.36739 0.38371 0.38676 0.39161 0.39336 0.40075 0.40759 0.41547 0.41948 0.42575 0.43234 0.43878 0.44133 0.44777 0.46135 0.46320 0.46810 0.47321 0.47443 0.48123 0.49523 0.49584 0.51270 0.52326 0.53032 0.54019 0.55728 0.56064 0.57398 0.60468 0.60669 0.61975 0.64938 0.66527 0.67345 0.68059 0.69360 0.71868 0.72349 0.77962 0.78507 0.79744 0.82920 0.85863 0.86281 0.88270 0.89316 0.90201 0.91211 0.91705 0.92774 0.93525 0.94627 0.95328 0.97547 0.98790 0.99403 1.00285 1.01310 1.02820 1.03055 1.03611 1.04730 1.06949 1.07559 1.07776 1.09376 1.09676 1.11006 1.11405 1.12798 1.13164 1.13877 1.14692 1.16382 1.17660 1.19258 1.19727 1.20389 1.20826 1.21469 1.22185 1.25438 1.28590 1.29295 1.30384 1.32024 1.34613 1.41437 1.43313 1.45344 1.47690 1.53376 1.63842 1.79743 22.36646 22.49563 22.52390 22.56106 22.59405 22.59897 22.60556 22.61759 22.63320 22.63626 22.66246 22.67230 22.67668 22.68919 22.69733 22.70232 22.75170 22.81283 31.57051 41.55473 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 H H H H H -0.472997 -0.073917 -0.385097 -0.353424 -0.377930 -0.435790 -0.383985 0.106594 -0.408579 0.459379 -0.728236 -0.410941 -0.398227 0.509493 -0.430024 -0.438907 -0.561544 -0.357225 -0.339952 -0.696620 0.168765 0.196478 0.259605 0.163461 0.184215 0.202100 0.211634 0.194498 0.187433 0.209979 0.195442 0.225171 0.197832 0.250803 0.219558 0.281091 0.207839 0.334781 0.227395 0.226565 0.201508 0.198571 0.205686 0.202702 0.194950 0.192957 0.211662 0.210430 0.214815 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 O N C C C C C C C C C C C C C C C C C C -0.138217 -0.073917 -0.019854 0.069642 0.008385 -0.029657 0.013427 0.106594 0.012034 0.459379 -0.060042 -0.129849 -0.190388 0.509493 -0.202629 -0.212342 -0.161466 0.051163 0.047955 -0.059712 0.00000 -5.60074966e-01 2.20003943e-01 -5.03247988e-01 2.43715077e+02 1.43750852e+01 1.79459658e+02 1.25868471e+00 -1.01080357e+00 1.80324334e+02 -10.3558 -8.8454 -0.0006 0.0005 0.0008 3.2911 10.4989 15.7518 16.9395 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.6015 12.4813 16.4782 42.3907 46.4471 66.6173 85.1204 108.0859 115.0530 134.7143 154.0695 191.1836 203.8365 214.5497 232.8730 237.2355 247.5722 256.5893 266.2397 288.6642 318.7432 327.6099 340.1824 375.0484 402.9618 406.3892 434.2430 464.4428 479.0486 500.6720 543.6742 572.8046 624.5890 637.3483 677.1522 730.9282 744.9108 757.3254 783.6416 787.7453 807.1793 834.2172 838.1806 850.1556 857.1315 867.5992 900.0860 904.1890 914.9059 916.0731 952.6869 954.2420 969.0826 984.8582 992.7953 1007.9446 1013.5358 1042.4575 1053.0270 1058.2107 1064.1585 1071.2153 1105.1849 1105.5995 1113.1437 1125.3608 1131.9271 1151.7131 1156.5189 1170.1293 1176.2103 1192.8565 1205.3577 1207.7487 1217.7911 1244.6087 1254.3013 1256.6743 1264.0220 1271.2429 1283.2237 1287.4689 1309.0771 1320.4108 1322.4671 1325.0466 1336.3361 1343.5073 1345.3856 1354.1948 1368.9855 1376.7662 1378.1422 1390.4147 1392.1873 1404.7162 1441.4348 1460.9923 1464.1525 1464.6240 1468.5778 1469.5470 1470.8919 1472.3505 1478.0703 1480.5046 1481.3707 1488.8349 1492.8596 1508.1260 1581.6023 1625.1399 2747.2829 2811.6943 2834.6622 2960.8425 2966.5007 2972.2498 2972.4653 2976.1671 2980.2811 2981.5996 2998.5007 3000.1504 3016.0973 3017.5353 3022.8084 3031.9258 3042.1097 3043.9617 3053.1852 3065.3517 3067.2208 3069.3546 3070.2624 3099.9969 3103.4793 3114.0344 3128.9185 3175.6565 3551.2145 2.9035 3.9270 3.0590 3.6726 3.6823 1.6755 2.4464 2.2698 2.9417 3.3410 2.7335 2.7258 1.7813 1.5581 1.1552 1.9296 1.1880 2.4661 2.2139 4.1112 2.9082 3.3194 2.6449 2.7468 3.0652 3.0706 3.0922 3.3882 3.7501 3.0388 3.3044 2.4766 2.4959 6.8881 3.8107 1.0766 3.3400 1.7387 1.8966 1.1860 3.9546 1.6831 2.9287 2.2195 1.3215 1.6744 1.7917 2.1154 1.9878 1.3050 1.5005 1.4814 1.7431 1.3880 1.9206 4.0334 3.0126 2.4833 1.6766 1.8862 2.5427 1.6086 1.8864 1.9580 2.4745 1.4525 2.1393 2.3789 1.6227 1.3050 2.1868 1.1409 1.5013 1.4895 2.2919 1.2285 1.3864 1.3603 1.4037 1.2369 1.0708 1.4904 1.2969 1.3006 1.4267 1.3714 1.3567 1.4527 1.5747 1.7495 1.3702 1.4040 3.6984 1.2153 1.4011 2.9845 1.0901 1.0791 1.0570 1.0727 1.0909 1.0777 1.0903 1.0897 1.0431 1.0726 1.0773 1.0881 1.0917 2.6403 6.9787 6.4898 1.0707 1.0726 1.0718 1.0586 1.0591 1.0372 1.0374 1.0591 1.0602 1.0633 1.0631 1.0986 1.0868 1.1018 1.0869 1.0911 1.0995 1.1045 1.0949 1.1034 1.0968 1.1007 1.0993 1.0981 1.0879 1.0901 1.0962 1.0933 1.0656 0.0000 0.0004 0.0005 0.0039 0.0047 0.0044 0.0104 0.0156 0.0229 0.0357 0.0382 0.0587 0.0436 0.0423 0.0369 0.0640 0.0429 0.0957 0.0925 0.2018 0.1741 0.2099 0.1803 0.2276 0.2932 0.2988 0.3435 0.4306 0.5070 0.4488 0.5755 0.4788 0.5737 1.6486 1.0295 0.3389 1.0919 0.5875 0.6862 0.4336 1.5181 0.6901 1.2123 0.9452 0.5720 0.7426 0.8552 1.0190 0.9803 0.6452 0.8024 0.7948 0.9645 0.7932 1.1153 2.4143 1.8234 1.5900 1.0954 1.2445 1.6965 1.0875 1.3576 1.4101 1.8065 1.0838 1.6150 1.8592 1.2787 1.0527 1.7825 0.9565 1.2852 1.2801 2.0026 1.1212 1.2851 1.2657 1.3214 1.1778 1.0389 1.4556 1.3094 1.3360 1.4702 1.4187 1.4275 1.5449 1.6794 1.8903 1.5130 1.5680 4.1386 1.3842 1.5999 3.4697 1.3344 1.3571 1.3350 1.3557 1.3862 1.3713 1.3898 1.3918 1.3426 1.3852 1.3928 1.4211 1.4335 3.5381 10.2854 10.0986 4.7613 4.9962 5.0743 5.4679 5.4915 5.3987 5.4003 5.5273 5.5483 5.5696 5.6315 5.8260 5.8251 5.9108 5.8513 5.9097 5.9953 6.0299 6.0133 6.1089 6.0796 6.1094 6.1056 6.2175 6.1733 6.2282 6.3231 6.4960 7.9175 0.1060 0.2350 0.0011 0.0817 1.0536 0.0861 3.4408 0.1144 0.0144 0.6375 2.7918 6.7233 66.9299 89.3401 0.0160 8.8915 14.4754 3.5936 2.3891 1.9089 8.3026 4.2122 6.8071 1.5493 2.1316 0.7383 2.6985 3.8184 0.4484 1.5426 10.6866 23.0024 14.6927 0.1671 6.5584 6.8382 1.7490 1.6695 18.4708 1.0548 5.3764 34.0628 12.8520 10.5605 13.4515 0.8040 7.6211 3.9848 0.6204 1.4604 0.0126 0.5419 2.8667 1.7917 6.2830 0.1888 12.2820 15.2635 29.5663 26.1673 2.9587 27.7862 27.9341 17.4013 15.8937 9.3046 10.3633 38.9804 30.2943 4.7838 27.0285 1.5015 0.7904 2.2531 0.3621 1.9450 3.1098 11.6236 11.7334 0.1454 0.8448 16.0346 3.0873 5.6533 1.0020 2.2347 2.6647 0.9671 0.6323 30.3609 2.3058 20.4015 11.2803 12.2635 6.0642 8.5383 1.2144 4.1876 9.4206 0.8114 2.3252 1.0549 7.4629 10.7129 12.1562 3.3029 3.4772 18.6379 4.5869 35.1606 0.8878 1.1603 143.5088 110.6565 190.9131 16.8032 0.5845 66.3199 8.6906 111.9511 42.0279 51.1553 50.7292 4.1887 1.6283 0.7443 54.5053 11.2601 20.2166 43.6199 39.0450 98.4850 51.9774 84.5325 56.5021 14.2923 18.8313 29.4035 21.6584 2.2156 2.7357 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 1 1 1 1 1 0.05 0.03 0.06 -0.02 0.00 0.00 -0.02 -0.01 0.04 0.05 0.02 0.01 -0.09 -0.02 -0.01 0.02 0.03 -0.03 -0.10 0.00 -0.08 0.01 0.01 0.04 -0.03 0.04 -0.10 0.01 0.01 0.00 0.00 -0.01 0.08 0.05 -0.01 -0.03 -0.03 0.03 -0.02 0.01 -0.01 -0.09 0.05 -0.02 -0.07 -0.03 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