Gaussian 09 GINC-KIMIK2125 CBGUSER 000028633 EM64L-G09RevD.01 3-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:11,12,13,14,10,18,19,20,21,9,15,5,6,7,8,17,22,16,4,3,2,1/E:(1,2,3,4)(6,7)(8,9)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,16.3,17.3,18.3,21.1/rA:52OO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s3;s9;s7;s7;s8;s8;s1s10;s1s2;s16;s17;s17;s18;s19;s4s20s21;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26061.inp" -scrdir="/scratch/" chk=000028633.chk nprocshared=8 mem=31GB #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 000028633 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 15 16 16 5 6 9 22 51 52 7 23 24 8 25 26 11 12 27 13 14 28 10 29 30 15 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 18 19 20 47 21 48 22 49 22 50 1.4209 1.3619 1.2212 1.4637 1.4592 1.4635 1.4104 1.0113 1.0114 1.5384 1.0991 1.096 1.5383 1.0989 1.0972 1.5311 1.5308 1.0961 1.5311 1.531 1.0965 1.5253 1.0963 1.0983 1.5227 1.0975 1.0939 1.0955 1.0958 1.0919 1.0949 1.0951 1.0952 1.0953 1.0958 1.0927 1.0951 1.0951 1.095 1.0932 1.0965 1.4848 1.3949 1.3948 1.395 1.0867 1.3947 1.0863 1.3948 1.0871 1.3949 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 6 22 22 51 3 3 3 7 7 23 3 3 3 8 8 25 5 5 5 11 11 12 6 6 6 13 13 14 3 3 3 10 10 29 9 9 9 15 15 31 7 7 7 33 33 34 7 7 7 36 36 37 8 8 8 39 39 40 8 8 8 42 42 43 1 1 1 10 10 45 1 1 2 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 4 4 20 1 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 6 9 9 51 52 52 7 23 24 23 24 24 8 25 26 25 26 26 11 12 27 12 27 27 13 14 28 14 28 28 10 29 30 29 30 30 15 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 10 45 46 45 46 46 2 17 17 18 19 19 20 47 47 21 48 48 22 49 49 22 50 50 20 21 21 116.0771 110.5794 110.3298 110.5797 120.0376 120.0291 119.9323 112.4562 110.5596 111.8247 109.8764 106.7315 105.0716 112.453 110.8421 111.3527 109.9765 106.815 105.0749 109.7147 112.5605 110.1839 109.6415 107.9016 106.6971 109.7204 112.5636 109.9362 109.6299 108.0069 106.8496 110.315 111.5496 111.1533 108.1714 109.8662 105.6448 111.5244 107.4916 112.6847 108.6984 109.7635 106.4519 111.4643 110.5492 111.8339 107.6684 108.4107 106.7049 110.5544 110.9623 111.204 107.8544 108.0273 108.1108 111.5413 110.5658 111.6319 107.7414 108.4692 106.6876 111.2091 110.9383 110.5455 108.1266 108.0428 107.8524 108.8675 110.2966 108.9183 111.8446 108.7373 108.1197 125.9525 110.7858 123.2617 119.9983 119.9993 120.0024 119.9956 121.1349 118.8695 120.0052 122.4347 117.5601 119.9936 119.3133 120.693 119.9969 119.3372 120.6659 120.0042 119.9895 120.0062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 51 51 52 52 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 5 5 5 12 12 12 27 27 27 5 5 5 11 11 11 27 27 27 6 6 6 14 14 14 28 28 28 6 6 6 13 13 13 28 28 28 3 3 3 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 1 1 2 2 16 16 19 19 16 16 18 18 17 17 47 47 17 17 48 48 18 18 49 49 19 19 50 50 1 1 1 1 1 3 3 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 15 15 15 16 16 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 22 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 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 10 45 46 2 17 7 23 24 7 23 24 8 25 26 8 25 26 10 29 30 10 29 30 20 21 20 21 11 12 27 11 12 27 11 12 27 13 14 28 13 14 28 13 14 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 15 31 32 15 31 32 15 31 32 1 45 46 1 45 46 1 45 46 18 19 18 19 20 47 20 47 21 48 21 48 22 49 22 49 22 50 22 50 4 21 4 21 4 20 4 20 -179.9941 -56.9256 61.5826 -0.0139 -179.9367 80.2067 -43.019 -159.7218 -157.142 79.6323 -37.0705 -154.6462 81.7899 -34.8022 82.8484 -40.7156 -157.3076 77.3508 -162.4016 -44.7759 -159.9981 -39.7505 77.8753 -179.8594 0.2118 -0.2112 179.86 59.9985 -177.6219 -58.6618 -176.3944 -54.0148 64.9453 -62.9786 59.401 178.3611 60.0027 -177.6264 -58.6396 -175.9523 -53.5814 65.4053 -62.4401 59.9308 178.9176 55.4551 175.1697 -66.0868 -68.6435 51.0711 169.8145 175.5158 -64.7695 53.9739 58.8989 178.5229 -61.0999 -178.6802 -59.0562 61.321 -62.0779 57.5461 177.9233 55.3808 175.2492 -66.1483 -68.7177 51.1507 169.7531 175.2083 -64.9234 53.6791 -61.1599 178.4558 58.8558 61.2621 -59.1222 -178.7222 178.0668 57.6824 -61.9176 60.8984 179.9514 -63.0761 -61.3602 57.6928 174.6653 -176.2192 -57.1662 59.8063 59.3639 -62.7721 177.901 -58.9686 178.8953 59.5684 -175.0286 62.8354 -56.4915 179.9358 -0.0937 0.0105 179.9811 179.9734 -0.0039 0.0029 -179.9745 -179.9796 -0.0632 -0.0091 179.9073 0.0075 -179.9786 179.9853 -0.0007 0.0049 179.9532 -179.9155 0.0328 -179.9404 -0.0117 0.0455 179.9742 179.9342 0.0055 -0.0134 -179.9422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 312 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 52 52 52 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= 18528 NPrTT= 92358 LenC2= 16011 LenP2D= 49194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.52D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00270 0.00335 0.00345 0.00356 0.00363 0.00430 0.00487 0.00663 0.00867 0.00957 0.01009 0.01422 0.01554 0.01555 0.01785 0.01971 0.02154 0.02156 0.02156 0.02157 0.02157 0.02159 0.02163 0.02209 0.02431 0.03569 0.03574 0.03739 0.04011 0.04185 0.04731 0.04739 0.04780 0.04843 0.04933 0.05045 0.05433 0.05449 0.05460 0.05489 0.05501 0.05515 0.05527 0.05550 0.05562 0.05596 0.05608 0.05648 0.05796 0.05978 0.08398 0.09460 0.09609 0.09649 0.11295 0.12204 0.12729 0.12986 0.13162 0.13446 0.15256 0.15854 0.15976 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16017 0.16028 0.16043 0.16223 0.16642 0.16708 0.16807 0.17028 0.18118 0.18664 0.21995 0.22041 0.22144 0.22281 0.22794 0.22987 0.23920 0.24637 0.25001 0.25032 0.25209 0.25966 0.27309 0.28706 0.29048 0.29333 0.29401 0.29646 0.29660 0.30323 0.31108 0.32599 0.33794 0.33845 0.33912 0.33969 0.34013 0.34072 0.34097 0.34100 0.34121 0.34152 0.34154 0.34191 0.34201 0.34216 0.34223 0.34232 0.34235 0.34245 0.34283 0.34395 0.34505 0.34575 0.34799 0.35104 0.35151 0.35186 0.35248 0.35988 0.36737 0.36848 0.37686 0.40108 0.42224 0.42733 0.43686 0.45694 0.45754 0.45832 0.46477 0.46494 0.49157 0.51701 0.91229 RFO step: Lambda=-1.03719118D-07. 1 2 0.00125961 0.00000100 0.00000046 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 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 2.82036 2.65406 2.38070 2.80985 2.81228 2.81048 2.62857 1.92000 1.92004 2.93252 2.11687 2.09400 2.93272 2.11700 2.09320 2.91851 2.92275 2.09709 2.91874 2.92288 2.09733 2.92097 2.08700 2.11321 2.88740 2.09302 2.09369 2.09443 2.08962 2.08657 2.09121 2.08926 2.09331 2.09434 2.08881 2.08642 2.09369 2.08882 2.09164 2.08572 2.08851 2.79854 2.68657 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1.93714 1.93325 1.88446 1.88156 1.87763 1.93069 1.94205 1.92680 1.88441 1.88789 1.89034 1.93359 1.93510 1.94729 1.87859 1.88209 1.88463 1.86498 1.89693 1.89142 1.94167 1.96400 1.90286 2.13383 1.95895 2.19040 2.06854 2.14277 2.07188 2.11182 2.06378 2.10758 2.10830 2.07623 2.09865 2.09975 2.09593 2.08750 2.10221 2.09503 2.08594 2.10525 2.10553 2.07241 -3.06586 -0.96888 1.09680 -0.00729 3.13393 1.39175 -0.76637 -2.79713 -2.63604 1.48902 -0.54174 -2.63656 1.49137 -0.54001 1.38969 -0.76556 -2.79694 1.42920 -2.76805 -0.72337 -2.59496 -0.50903 1.53565 -3.13871 0.00232 -0.00115 3.13988 1.17347 -2.94900 -0.89069 -2.93427 -0.77355 1.28476 -0.92505 1.23567 -2.98921 1.18759 -2.93630 -0.87786 -2.92387 -0.76458 1.29386 -0.91146 1.24784 -2.97691 1.16636 -3.02632 -0.92430 -0.98231 1.10820 -3.07297 -3.05337 -0.96286 1.13916 1.04425 -3.13647 -1.05189 -3.08050 -0.97804 1.10654 -1.01137 1.09110 -3.10751 1.18139 -3.00717 -0.90766 -0.96511 1.12952 -3.05416 -3.03508 -0.94045 1.15905 -1.05260 -3.13727 1.04454 1.10465 -0.98002 -3.08140 -3.11042 1.08809 -1.01328 1.15880 -2.99422 -0.94569 -0.93384 1.19632 -3.03834 -2.95205 -0.82189 1.22664 1.15964 -0.90840 -3.04961 -0.96926 -3.03730 1.10468 -2.99868 1.21647 -0.92474 -3.12660 0.01502 0.01461 -3.12696 3.13997 -0.00111 -0.00165 3.14046 -3.14082 0.00436 0.00080 -3.13721 0.00107 -3.14112 -3.14105 -0.00006 0.00062 -3.13989 3.13858 -0.00193 3.14140 0.00036 0.00041 -3.14064 3.14094 -0.00120 -0.00173 3.13931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000012 0.006008 0.001259 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.290466e-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 R51 R52 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 15 16 16 5 6 9 22 51 52 7 23 24 8 25 26 11 12 27 13 14 28 10 29 30 15 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 18 19 20 47 21 48 22 49 22 50 1.4925 1.4045 1.2598 1.4869 1.4882 1.4872 1.391 1.016 1.016 1.5518 1.1202 1.1081 1.5519 1.1203 1.1077 1.5444 1.5467 1.1097 1.5445 1.5467 1.1099 1.5457 1.1044 1.1183 1.5279 1.1076 1.1079 1.1083 1.1058 1.1042 1.1066 1.1056 1.1077 1.1083 1.1053 1.1041 1.1079 1.1054 1.1068 1.1037 1.1052 1.4809 1.4217 1.4217 1.4017 1.0953 1.4031 1.0938 1.4288 1.0968 1.4286 1.0969 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 5 5 6 22 22 51 3 3 3 7 7 23 3 3 3 8 8 25 5 5 5 11 11 12 6 6 6 13 13 14 3 3 3 10 10 29 9 9 9 15 15 31 7 7 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110.0232 109.4912 107.9771 107.0974 110.6143 111.3015 110.3818 107.7687 108.2533 108.4162 111.5642 110.9893 110.7671 107.9721 107.8041 107.5817 110.6163 111.2764 110.3871 107.9721 108.176 108.308 110.7872 110.8699 111.5732 107.6362 107.8342 107.9834 106.8557 108.6901 108.3655 111.2594 112.519 109.0262 122.2648 112.2352 125.5 118.5147 122.7737 118.7116 120.9986 118.251 120.7504 120.7958 118.9625 120.2414 120.3065 120.0843 119.6092 120.4487 120.0317 119.5196 120.623 120.6382 118.7388 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 15 15 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 51 51 52 52 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 5 5 5 12 12 12 27 27 27 5 5 5 11 11 11 27 27 27 6 6 6 14 14 14 28 28 28 6 6 6 13 13 13 28 28 28 3 3 3 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 1 1 2 2 16 16 19 19 16 16 18 18 17 17 47 47 17 17 48 48 18 18 49 49 19 19 50 1 1 1 1 1 3 3 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 15 15 15 16 16 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 22 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 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 10 45 46 2 17 7 23 24 7 23 24 8 25 26 8 25 26 10 29 30 10 29 30 20 21 20 21 11 12 27 11 12 27 11 12 27 13 14 28 13 14 28 13 14 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 15 31 32 15 31 32 15 31 32 1 45 46 1 45 46 1 45 46 18 19 18 19 20 47 20 47 21 48 21 48 22 49 22 49 22 50 22 50 4 21 4 21 4 20 4 -175.543 -55.3805 62.9741 -0.4188 179.5448 79.7064 -43.9397 -160.2956 -151.0744 85.2794 -31.0765 -151.0359 85.4617 -30.9207 79.6613 -43.8411 -160.2235 81.8748 -158.5982 -41.4449 -148.7017 -29.1747 87.9786 -179.8355 0.1318 -0.0668 179.9005 67.2266 -168.9717 -51.0372 -168.1366 -44.3349 73.5995 -53.0048 70.7969 -171.2686 67.9864 -168.2873 -50.3452 -167.5684 -43.8421 74.1 -52.266 71.4603 -170.5976 66.8036 -173.4192 -52.9817 -56.3047 63.4726 -176.09 -174.9743 -55.197 65.2404 59.8549 -179.6825 -60.2434 -176.4765 -56.0139 63.4251 -57.9202 62.5424 -178.0186 67.7097 -172.2721 -51.9839 -55.2823 64.7359 -174.9759 -173.8903 -53.8721 66.4161 -60.2697 -179.7123 59.8863 63.331 -56.1116 -176.513 -178.1698 62.3876 -58.0138 66.409 -171.543 -54.1658 -53.4978 68.5502 -174.0726 -169.1414 -47.0934 70.2837 66.4463 -52.054 -174.7368 -55.5357 -174.036 63.2812 -171.8134 69.6862 -52.9966 -179.17 0.8304 0.7921 -179.2074 179.909 -0.0594 -0.0915 179.9402 -179.9544 0.2509 0.0461 -179.7487 0.0581 -179.9758 -179.9743 -0.0082 0.0322 -179.9026 179.8244 -0.1105 179.989 0.021 0.0227 -179.9452 179.9662 -0.0659 -0.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:11,12,13,14,10,18,19,20,21,9,15,5,6,7,8,17,22,16,4,3,2,1/E:(1,2,3,4)(6,7)(8,9)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,16.3,17.3,18.3,21.1/rA:52OO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s3;s9;s7;s7;s8;s8;s1s10;s1s2;s16;s17;s17;s18;s19;s4s20s21;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5021023 0.1320543 0.1209635 -9.95185 -9.93125 -9.90510 -9.90261 -9.90068 -9.90038 -9.89994 -9.89870 -9.89742 -9.89700 -9.88852 -9.88779 -9.88352 -9.87191 -9.86875 -9.86069 -9.85674 -1.01587 -0.93433 -0.84621 -0.84436 -0.77439 -0.72327 -0.72197 -0.70315 -0.68105 -0.67870 -0.62993 -0.61724 -0.60460 -0.59963 -0.58117 -0.56230 -0.55325 -0.52828 -0.50159 -0.49624 -0.48599 -0.48228 -0.47583 -0.45568 -0.43842 -0.42622 -0.41973 -0.41027 -0.40265 -0.39678 -0.39057 -0.38334 -0.38151 -0.37661 -0.37203 -0.36697 -0.36461 -0.34724 -0.34590 -0.34234 -0.33564 -0.33097 -0.32780 -0.32454 -0.31459 -0.31310 -0.30631 -0.30174 -0.29771 -0.28483 -0.28094 -0.27772 -0.27451 -0.27064 -0.26933 -0.26558 -0.26158 -0.24182 -0.22652 -0.21237 -0.18054 -0.15743 -0.05318 -0.03340 0.03355 0.05602 0.07181 0.08298 0.08626 0.09366 0.09700 0.10422 0.10511 0.10973 0.11138 0.12197 0.12761 0.13009 0.13260 0.14105 0.14338 0.15084 0.15629 0.15886 0.15940 0.16298 0.16502 0.16784 0.16934 0.17455 0.17852 0.18541 0.18673 0.18865 0.19367 0.19513 0.20061 0.20622 0.20880 0.21543 0.21955 0.22275 0.22548 0.22728 0.23137 0.23614 0.24343 0.25148 0.25175 0.25737 0.26348 0.27163 0.27677 0.27952 0.28612 0.29169 0.29557 0.30240 0.30815 0.30913 0.31332 0.31907 0.32553 0.33248 0.33528 0.33922 0.34732 0.35201 0.35403 0.35558 0.36187 0.36387 0.37263 0.37403 0.37873 0.38435 0.39017 0.39517 0.39987 0.41681 0.42398 0.42581 0.42985 0.43475 0.44012 0.44244 0.44846 0.45710 0.45766 0.47192 0.47239 0.48252 0.48366 0.48890 0.49161 0.50559 0.51289 0.52044 0.52528 0.53626 0.54496 0.54833 0.56650 0.58076 0.59261 0.61096 0.62370 0.63083 0.64502 0.66219 0.67099 0.67300 0.67776 0.71990 0.74042 0.74796 0.76613 0.79328 0.82401 0.83728 0.85731 0.88071 0.88679 0.88964 0.90687 0.91455 0.92372 0.93673 0.94723 0.95153 0.95952 0.96780 0.97631 0.98382 0.99306 1.00558 1.01549 1.03097 1.04934 1.05103 1.05807 1.06580 1.07731 1.08530 1.08999 1.10108 1.11079 1.12300 1.14400 1.15200 1.15402 1.16649 1.16912 1.18024 1.18775 1.20403 1.21850 1.23619 1.24765 1.25786 1.26535 1.27777 1.29252 1.33153 1.35198 1.37970 1.40590 1.40906 1.42290 1.42979 1.47683 1.49293 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220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79001 -18.73758 -14.01076 -13.97588 -10.00600 -9.95185 -9.93125 -9.90510 -9.90261 -9.90068 -9.90038 -9.89994 -9.89870 -9.89742 -9.89700 -9.88852 -9.88779 -9.88352 -9.87191 -9.86875 -9.86069 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0.00002 0.00003 0.00000 0.00001 -0.00057 0.00807 -0.00037 0.01253 -0.01252 0.00112 0.00084 -0.00264 0.00710 0.01363 -0.01104 -0.00085 -0.00106 -0.00044 -0.01680 0.03461 -0.01025 -0.00764 -0.00107 -0.00175 -0.00807 -0.00245 0.12274 -0.02770 0.00055 0.01070 0.00038 -0.00118 -0.07800 0.06033 0.01820 0.00797 0.00049 0.00597 0.03114 0.03481 0.00199 -0.00238 -0.00935 0.02960 -0.00866 -0.00299 -0.00751 0.03716 -0.00081 -0.01875 0.05755 -0.00772 -0.01229 0.01188 -0.00259 -0.00723 -0.00506 -0.00080 -0.00021 0.00027 0.00119 0.00064 -0.00004 -0.01243 -0.00017 0.00042 0.00038 -0.00148 0.00451 -1.04050 -0.12312 -0.06228 -0.02450 -0.02058 -0.05042 0.89760 -1.26557 0.49403 -0.15548 -0.04973 -0.06585 -0.02520 0.01729 -0.05812 -0.04588 0.15134 -0.00415 0.52525 0.15956 0.19357 0.10999 -0.21717 -0.08297 0.12872 -0.24685 -0.14059 -0.04850 0.09078 -0.02769 -0.03734 -0.17541 -0.32772 -0.09296 0.22140 -0.06516 0.02565 0.17696 -0.37612 -0.00461 -0.59268 0.40759 0.11878 0.08882 0.11893 -0.43161 0.17062 -0.32461 -0.08364 0.44254 0.23158 0.20422 0.02940 -0.11263 -0.08788 0.10373 0.03625 -0.02440 -0.04462 0.08861 -0.03566 0.02352 -0.04775 -0.23721 0.09822 0.12579 0.13637 0.16834 -0.09915 0.08109 -0.06973 0.22721 -0.01390 0.00805 0.11921 -0.14851 -0.07699 0.12536 -0.21548 -0.06791 0.37542 -0.51306 -0.36248 -0.17393 -0.10104 -0.03681 -0.05552 0.05763 -0.08997 0.03480 0.09817 -0.08434 0.03481 0.06146 -0.11546 -0.01322 -0.12568 0.01659 -0.32147 0.03193 0.03965 -0.10742 0.10558 0.05651 0.05286 0.18867 0.37334 0.28125 -0.04181 0.35074 0.07445 0.01436 -2.02383 -1.38368 -0.67790 0.15911 0.25065 0.36442 0.44859 -0.89774 0.45984 0.40438 -0.37933 0.59409 -0.33175 -0.23295 -0.04352 0.20390 0.12206 0.17989 -0.10331 -0.81660 -0.01830 -0.17778 -0.25746 -0.00390 -0.26711 0.04728 0.10480 -0.19627 -0.03890 -0.13326 0.03400 -0.13877 -0.23259 -0.10722 -0.05878 -0.10006 0.11059 0.01375 -0.27598 -0.11223 0.04188 0.14242 0.02813 0.05803 0.04813 -0.00747 0.02985 -0.15672 -0.08469 0.20793 0.24857 0.15716 0.44317 -0.06212 0.08769 -0.16650 0.02104 0.08814 0.03263 -0.01583 -0.03424 -0.01798 -0.00351 -0.00793 -0.01931 -0.01890 0.00263 -0.00036 -0.00155 -0.00182 -0.00145 0.01317 -0.01593 -0.00204 -0.00679 -0.00167 0.00924 -0.02393 0.00049 0.00603 -0.00276 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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -1.9792 2.9181 -2.7074 4.4455 -101.0599 -138.2073 -134.0142 -12.2194 -1.0448 1.8692 23.3672 -13.7801 -9.5870 -12.2194 -1.0448 1.8692 -307.0642 -18.4304 -13.9176 -21.7946 63.2159 9.9984 -36.6898 4.1231 -23.6136 21.3540 -7962.5895 -2077.5073 -1077.6452 -415.4630 -109.4464 -12.9155 24.2613 -12.9344 -11.8355 -1849.7907 -1670.4931 -524.3306 -90.0493 24.7723 -14.5617 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:11,12,13,14,10,18,19,20,21,9,15,5,6,7,8,17,22,16,4,3,2,1/E:(1,2,3,4)(6,7)(8,9)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,16.3,17.3,18.3,21.1/rA:52OO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s3;s9;s7;s7;s8;s8;s1s10;s1s2;s16;s17;s17;s18;s19;s4s20s21;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5221446 0.1157601 0.1089524 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= 264 264 264 264 265 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 18528 NPrTT= 92358 LenC2= 15689 LenP2D= 47844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.03D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 260 261 261 263 263 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -962.025583516429 -962.119345854233 -0.093762337804 -962.436592029313 -0.317246175080 -961.176280062030 1.260311967283 -962.424645142069 -1.248365080039 -962.570210369833 -0.145565227764 -962.570446929753 -0.000236559920 -962.570872801285 -0.000425871532 -962.570921710787 -0.000048909502 -962.570783485152 0.000138225634 -962.570783268214 0.000000216938 -962.570784080408 -0.000000812193 -962.570784448137 -0.000000367730 -962.570784541456 -0.000000093319 -962.570784544080 -0.000000002623 -962.570784544334 -0.000000000255 -962.570784544412 -0.000000000077 -962.570784544 17 9.589750907679e+02 -6.032428040318e+03 2.215684583059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189124. IVT= 257774 IEndB= 257774 NGot= 4160749568 MDV= 3386654325 LenX= 3386654325 LenY= 3386575484 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.78674852e-01 1.14805761e+00 -1.06515602e+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 49 50 51 52 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 1 1 1 1 -0.004697244 0.014173305 -0.016834689 0.019224713 -0.035093083 0.039611088 0.001852441 0.000509146 -0.002356576 0.013516655 -0.008055875 0.002173010 0.013520139 -0.001663635 0.010023595 -0.009781439 0.013188170 0.009063880 0.000018842 -0.007643696 0.003998705 -0.000184067 0.000363993 0.007415377 -0.002877913 -0.008997663 -0.000505833 -0.012403504 0.002332822 -0.004916969 -0.000862640 0.001080595 0.007765843 0.000223289 0.003459058 -0.005358501 -0.007415527 -0.003248560 0.002352236 0.002537501 0.000733461 -0.005709600 0.028788167 -0.022022325 -0.004289008 -0.041504273 0.031181894 -0.016159875 0.023735501 -0.010209887 -0.002176523 -0.011574460 -0.000820405 0.009957095 -0.007583802 0.013566842 -0.014522244 0.001823491 -0.011513848 0.016419140 0.012659451 0.002418984 -0.013269303 -0.036859091 0.021791840 -0.005823072 0.007306811 0.009609973 -0.007558017 -0.003681990 -0.007094729 -0.002490737 -0.000468907 0.006997093 -0.012349300 0.006046456 -0.001494465 0.004641305 -0.003556252 0.008163116 0.002287321 -0.004872562 -0.005295765 -0.005153082 -0.004005893 0.002962357 0.004561702 0.006987986 0.002854966 -0.011861584 -0.003398626 -0.004284026 -0.005952270 0.006335141 -0.002594250 0.002623366 0.000250505 -0.006519627 -0.004059990 0.004611334 -0.001668592 0.005985882 -0.006971386 0.001382793 -0.001119083 0.005434673 0.004727886 -0.004705579 0.002552832 -0.000526940 0.005627753 0.001791642 -0.006948829 -0.003047179 0.006657884 0.002198093 0.003552855 -0.005593070 0.002859507 0.004090102 0.002480536 -0.006318279 -0.001098117 0.005457482 0.003718054 0.004457901 -0.005156918 0.001011275 0.003074733 0.000040657 0.005655893 -0.006623744 0.003683840 0.002774133 0.004362724 -0.001127289 -0.008139583 0.003022835 0.004760107 -0.004178525 0.002838351 0.006114439 -0.003412794 0.000112885 -0.005395145 0.000348205 0.003508334 -0.002173829 0.004040098 -0.004625707 -0.002437257 0.002594144 -0.002195067 -0.003829431 0.001047687 0.001233634 0.041504273 0.009978392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -962.592884706126 -962.592954475907 -0.000069769781 -962.593044247643 -0.000089771736 -962.593029896913 0.000014350730 -962.593046189901 -0.000016292988 -962.593046781649 -0.000000591748 -962.593046848705 -0.000000067056 -962.593046864014 -0.000000015309 -962.593046864308 -0.000000000294 -962.593046864329 -0.000000000021 -962.593046864363 -0.000000000034 -962.593046864 11 9.575588950965e+02 -5.924451922676e+03 2.162684828844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189124. IVT= 257774 IEndB= 257774 NGot= 4160749568 MDV= 3386654325 LenX= 3386654325 LenY= 3386575484 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784892 -18.736248 -14.021141 -13.977560 -10.007158 -9.962037 -9.935349 -9.909689 -9.908358 -9.907556 -9.907116 -9.906559 -9.905428 -9.904949 -9.904854 -9.892545 -9.892097 -9.887646 -9.876365 -9.872339 -9.867992 -9.862181 -0.983139 -0.905739 -0.852744 -0.826336 -0.768107 -0.716380 -0.713037 -0.695318 -0.678446 -0.675125 -0.620214 -0.610047 -0.602970 -0.597814 -0.577812 -0.561794 -0.550240 -0.520926 -0.497174 -0.494433 -0.483389 -0.480068 -0.476872 -0.454406 -0.423487 -0.420495 -0.413258 -0.397403 -0.396767 -0.393673 -0.383394 -0.378034 -0.377017 -0.373502 -0.368061 -0.363188 -0.362019 -0.346480 -0.344204 -0.342628 -0.331326 -0.327844 -0.325605 -0.323505 -0.314373 -0.311000 -0.302871 -0.301338 -0.293521 -0.284784 -0.280915 -0.277961 -0.274013 -0.273135 -0.271274 -0.265310 -0.260126 -0.236849 -0.227053 -0.208300 -0.182773 -0.153204 -0.061927 -0.036804 0.024884 0.048974 0.061490 0.080332 0.083407 0.088976 0.096169 0.096316 0.100603 0.103281 0.111282 0.119358 0.119419 0.122255 0.126155 0.132236 0.138339 0.145375 0.150738 0.152858 0.154219 0.156034 0.158810 0.162640 0.164770 0.167291 0.171279 0.175981 0.183218 0.186429 0.188472 0.190701 0.195811 0.202267 0.204672 0.205889 0.210001 0.214771 0.216314 0.219125 0.221099 0.227233 0.230193 0.236726 0.242007 0.252287 0.256114 0.264043 0.267610 0.275916 0.280784 0.286501 0.292314 0.297919 0.300016 0.306573 0.310670 0.317939 0.321992 0.329233 0.331501 0.337127 0.340480 0.346828 0.350689 0.353540 0.356630 0.360765 0.363477 0.364723 0.377366 0.379827 0.385280 0.388986 0.393085 0.400462 0.405297 0.409866 0.412504 0.417549 0.419419 0.427481 0.432273 0.436282 0.441959 0.445696 0.450837 0.466994 0.468843 0.478742 0.479176 0.494658 0.496164 0.500013 0.509207 0.523721 0.527231 0.537840 0.555781 0.558775 0.573470 0.592854 0.599839 0.622174 0.628717 0.636298 0.655223 0.663981 0.667644 0.707669 0.719594 0.739764 0.760100 0.784071 0.808414 0.823765 0.854271 0.863682 0.877510 0.883849 0.898028 0.907214 0.912868 0.928770 0.931794 0.941685 0.945744 0.958682 0.960602 0.966702 0.973716 0.985145 1.015560 1.016740 1.021124 1.041100 1.053653 1.061427 1.063678 1.071066 1.078491 1.080299 1.084645 1.110124 1.133190 1.135075 1.141184 1.144827 1.154625 1.164188 1.176806 1.191925 1.206776 1.215247 1.241954 1.247897 1.258594 1.269700 1.298449 1.308627 1.315914 1.359736 1.370741 1.383493 1.394348 1.411978 1.438942 1.452910 1.476087 1.578299 1.710120 1.812960 22.278358 22.492961 22.495619 22.524408 22.525262 22.574357 22.585268 22.589724 22.640364 22.643921 22.652445 22.666395 22.672939 22.680662 22.689744 22.700196 22.718057 22.781337 31.480232 31.574134 41.543544 41.587262 29.115674 29.117225 22.046892 22.049221 15.956405 15.957999 15.958725 15.958252 15.954577 15.958137 15.953485 15.954815 15.954950 15.958119 15.954965 15.959395 15.956610 15.959251 15.957175 15.957158 15.956984 15.956939 2.475052 2.798900 1.859534 1.701167 1.571102 1.362111 1.420142 1.505093 1.611887 1.666030 1.596635 1.435153 1.340957 1.345757 1.634424 1.417535 1.535930 1.526063 1.320190 1.429836 1.288482 1.378627 1.353305 1.583561 1.055914 1.152663 1.170025 1.194034 1.521155 1.289120 1.116674 1.090238 1.314274 1.736319 1.139751 1.227117 1.212440 1.172495 1.112648 1.453036 1.200294 1.143445 1.304280 1.100310 1.236657 1.224468 1.286855 1.273093 1.329002 1.561552 1.262949 1.589969 1.264099 1.289218 1.387596 1.315547 1.253857 2.077767 1.299430 2.450213 1.563411 1.697104 1.902113 1.375032 1.954992 1.281359 1.824997 1.124748 1.009834 1.063864 1.189817 1.354402 1.256416 1.252373 1.238455 1.347664 1.384490 1.234434 1.157149 1.157446 1.068231 1.227504 1.246693 1.229224 1.276083 1.251663 1.277116 1.353763 1.332977 1.314918 0.985494 1.256793 1.291333 1.590230 1.307884 1.334832 1.483905 1.266130 1.144160 1.458275 1.226203 1.316442 1.135823 1.457959 1.377925 1.315499 1.492217 1.311492 1.314434 1.392433 1.615002 1.306215 1.329591 1.303078 1.339014 1.651678 1.651427 1.574494 1.553088 1.234586 1.399877 1.536969 1.415873 1.470165 1.357259 1.467278 1.606724 1.365777 1.540179 1.688304 2.141472 1.836412 1.606588 1.644191 1.689623 1.767895 1.825145 1.708637 1.826682 1.747061 1.961283 1.899433 2.054804 1.932002 2.019512 2.419508 2.249228 2.116798 2.229108 2.259391 2.278608 2.321348 2.259685 2.234594 2.240447 1.994462 1.886242 2.045759 2.288984 2.056819 2.179644 2.132933 2.053536 2.150305 1.946380 1.884053 2.025704 1.909347 3.168978 2.519401 2.003870 1.962453 2.201992 2.309356 2.477889 2.486352 2.329735 2.605996 2.557052 2.614989 2.891185 2.815041 2.900918 2.892485 2.876411 2.855423 2.762105 2.754703 2.903537 2.994128 2.833555 2.997177 2.973362 2.878231 2.984307 2.931385 2.856805 3.009706 2.846216 2.810612 3.020570 2.667681 2.681106 2.841967 2.707961 2.688636 2.653909 2.761265 2.622184 2.702229 2.694378 2.760394 2.695369 2.658606 2.771934 2.802817 2.648628 2.669905 2.780231 2.765898 2.720168 2.675803 2.810336 2.748540 2.810712 2.882792 2.831866 2.854463 2.881400 3.386717 2.967874 2.913383 3.073813 4.078796 5.069155 5.404686 57.410634 57.410047 57.406439 57.410213 57.414020 57.406368 57.399324 57.396215 57.399261 57.398683 57.395115 57.396410 57.392462 57.385067 57.375520 57.377754 57.397136 57.381500 80.071074 80.071823 105.848452 105.839146 9.575588950965D+02 PT5691.500S Wed May 3 20:25:05 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13225 0.85937 0.94137 0.88578 1.04693 1.23787 1.18749 0.19664 0.42442 0.35819 1.13245 0.85923 0.97083 0.84178 1.26770 1.05832 1.08206 0.42592 0.31879 0.28476 1.15936 0.83081 0.82946 0.78326 0.94844 0.97958 1.10463 0.08223 0.11476 0.26528 1.15904 0.83141 0.81097 0.75819 0.98936 1.11953 1.04288 0.25490 0.42879 0.30162 1.17430 0.81410 0.73298 0.62687 0.80611 0.94134 0.90416 0.03336 0.19355 0.14136 1.17430 0.81410 0.73338 0.62552 0.91459 0.80333 0.93488 0.14144 0.04968 0.18330 1.17431 0.81412 0.72878 0.51760 0.85982 0.89900 0.86664 0.00568 0.12294 0.06385 1.17431 0.81409 0.72815 0.52426 0.88696 0.86528 0.87396 0.11267 0.01916 0.06095 1.17428 0.81413 0.73256 0.62418 0.92377 0.88851 0.84582 0.16062 0.10153 0.10921 1.17424 0.81411 0.72661 0.61897 0.91443 0.88282 0.89022 0.18054 0.10795 0.15117 1.17423 0.81427 0.72594 0.68962 0.93001 0.88828 0.90285 0.21648 0.17329 0.19359 1.17423 0.81428 0.72588 0.68563 0.87807 0.91948 0.92270 0.14147 0.22404 0.23107 1.17423 0.81427 0.72644 0.68716 0.91811 0.92843 0.87351 0.20374 0.22158 0.14962 1.17423 0.81428 0.72596 0.68441 0.92179 0.87794 0.92039 0.23253 0.14068 0.22734 1.17430 0.81413 0.74591 0.59662 0.74977 0.91372 0.96351 0.02633 0.14331 0.14325 1.17449 0.81386 0.80365 0.17478 0.87788 0.81646 0.80650 0.07592 0.13074 0.12259 1.17424 0.81388 0.75033 0.44619 0.88956 0.86004 0.90463 -0.02106 0.08666 -0.11789 1.17437 0.81399 0.75509 0.54280 0.89680 0.82388 0.90288 0.06969 0.19607 0.18467 1.17437 0.81394 0.75529 0.54630 0.91813 0.81092 0.89449 0.11207 0.14443 0.16022 1.17427 0.81411 0.74440 0.52800 0.92009 0.85188 0.88826 0.19258 0.17839 0.12884 1.17427 0.81409 0.74420 0.52056 0.90348 0.86318 0.89367 0.09748 0.24553 0.16360 1.17444 0.81404 0.77402 0.28227 0.83817 0.81540 0.91567 -0.05123 0.05069 -0.13493 0.52231 0.28085 0.52198 0.27801 0.52250 0.28320 0.52078 0.27699 0.52379 0.27440 0.52340 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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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13238 0.85929 0.94584 0.90993 1.01486 1.23050 1.17269 0.21972 0.44376 0.37997 1.13252 0.85917 0.97317 0.85981 1.26231 1.04766 1.06773 0.43620 0.35742 0.27590 1.15937 0.83090 0.82331 0.78151 0.91870 0.98199 1.11252 0.07478 0.14671 0.29505 1.15903 0.83141 0.81201 0.75649 0.98987 1.15247 1.01230 0.24166 0.46927 0.26103 1.17438 0.81415 0.73272 0.63975 0.79581 0.92964 0.89282 0.03547 0.19450 0.14315 1.17438 0.81414 0.73250 0.64168 0.91185 0.79045 0.91521 0.13970 0.06842 0.16841 1.17436 0.81413 0.72801 0.53257 0.85131 0.88657 0.86552 0.00588 0.10867 0.06945 1.17435 0.81412 0.72738 0.53807 0.87913 0.86307 0.86243 0.11240 0.03168 0.04187 1.17434 0.81419 0.73174 0.63846 0.89770 0.88159 0.84786 0.15996 0.09710 0.12480 1.17428 0.81415 0.72649 0.62695 0.90427 0.87697 0.88613 0.15445 0.10616 0.13980 1.17427 0.81431 0.72498 0.69351 0.92618 0.87309 0.90127 0.22916 0.15906 0.20263 1.17427 0.81432 0.72451 0.69617 0.87096 0.91401 0.91417 0.14389 0.23003 0.22650 1.17426 0.81431 0.72494 0.69398 0.91292 0.92132 0.86711 0.22045 0.21642 0.14771 1.17427 0.81431 0.72453 0.69627 0.91364 0.87030 0.91487 0.22606 0.14325 0.23418 1.17443 0.81412 0.74862 0.61875 0.71291 0.91669 0.94695 0.03907 0.15848 0.12268 1.17460 0.81386 0.80293 0.23137 0.86362 0.78368 0.80484 0.06531 0.14858 0.11173 1.17428 0.81395 0.74731 0.46750 0.87951 0.84508 0.90605 -0.03475 0.15263 -0.17781 1.17442 0.81400 0.75588 0.55563 0.89146 0.78433 0.92479 0.06472 0.19805 0.17589 1.17441 0.81399 0.75503 0.56057 0.91502 0.77698 0.90888 0.11557 0.17325 0.13726 1.17431 0.81415 0.74373 0.53982 0.91568 0.83498 0.88592 0.18494 0.21821 0.09506 1.17431 0.81415 0.74378 0.53304 0.89352 0.84342 0.89900 0.10129 0.25242 0.14657 1.17447 0.81411 0.77279 0.30800 0.83349 0.78687 0.92591 -0.04865 0.10743 -0.17401 0.51353 0.29868 0.51697 0.29295 0.51361 0.29957 0.51675 0.29102 0.51746 0.28457 0.51684 0.27095 0.51522 0.26034 0.51413 0.29147 0.51067 0.28171 0.51174 0.29291 0.51020 0.29819 0.51159 0.27805 0.50979 0.25437 0.51138 0.27788 0.51079 0.27265 0.51016 0.28675 0.51032 0.30054 0.51123 0.27331 0.51006 0.25668 0.51026 0.28848 0.51073 0.27004 0.51152 0.28003 0.50995 0.24898 0.51408 0.26059 0.51083 0.22324 0.51286 0.22574 0.51473 0.26464 0.51491 0.26670 0.49482 0.19542 0.49471 0.19483 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 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 H H H H -0.308960 -0.271894 -0.124852 -0.685530 -0.352359 -0.356725 -0.036475 -0.044505 -0.367743 -0.409648 -0.698449 -0.708825 -0.693416 -0.711677 -0.252692 0.199476 0.226242 -0.339165 -0.330956 -0.406797 -0.401512 0.499601 0.187785 0.190081 0.186816 0.192229 0.197969 0.212208 0.224439 0.194397 0.207622 0.195354 0.191613 0.210351 0.235844 0.210741 0.216561 0.203084 0.189136 0.215461 0.233258 0.201259 0.219229 0.208450 0.241067 0.225330 0.265933 0.261396 0.220634 0.218392 0.309760 0.310459 0.00000 -1.08236240e+00 1.08769371e+00 -1.19008360e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7511 2.7646 -3.0249 4.9358 -93.3936 -138.0454 -134.2466 -13.8983 2.8461 1.5463 28.5016 -16.1502 -12.3514 -13.8983 2.8461 1.5463 -368.5057 -34.5487 -17.2634 -8.4942 77.7247 -14.2083 -38.9579 4.9078 -16.9211 21.5576 -8630.2950 -1911.5163 -1134.8094 -562.3984 -65.0517 25.5301 -22.5332 -121.3047 -50.1312 -2087.5735 -1858.2075 -513.4231 -125.5694 -22.9223 -36.6842 0 -962.5930469 5.9E-9 1.765E-5 21.1902393,-12.0072664,-9.1829729,-10.3330178,2.1159781,1.1496167 C01 [X(C18H30N2O2)] -1.0823624 1.0876937 -1.1900836 @ 0.000026528 0.000059551 -0.000029847 -0.000000960 -0.000029178 -0.000003525 -0.000022983 0.000037556 -0.000051650 0.000006575 -0.000004607 0.000007924 -0.000066962 0.000016363 -0.000006808 0.000021139 -0.000044047 0.000000725 -0.000004443 -0.000013681 -0.000001688 0.000020445 -0.000025569 -0.000018259 0.000053681 0.000030584 0.000051691 -0.000004458 -0.000003464 0.000022752 0.000007737 0.000008052 -0.000022355 -0.000007145 -0.000001406 -0.000002510 -0.000002198 0.000014717 -0.000045948 0.000006707 -0.000002765 0.000016774 -0.000000283 -0.000058916 -0.000009783 -0.000032871 0.000027395 0.000003700 0.000029361 -0.000034776 0.000019907 -0.000038952 0.000015558 0.000004519 -0.000017110 0.000002319 -0.000010447 0.000016380 -0.000010174 0.000001938 0.000003175 -0.000001599 0.000003373 0.000028115 -0.000011919 -0.000002075 0.000002866 -0.000004546 0.000002902 0.000021608 0.000006490 0.000008752 -0.000004087 -0.000013042 0.000013845 -0.000016005 0.000010923 0.000014454 0.000020454 -0.000010295 0.000003554 -0.000017263 0.000007251 0.000011367 -0.000002482 -0.000004771 -0.000002858 -0.000014166 0.000009218 -0.000004831 0.000008914 0.000010309 -0.000014582 -0.000012144 -0.000000127 -0.000016915 0.000001805 -0.000001026 0.000002247 -0.000003103 -0.000005687 -0.000003433 0.000011193 -0.000005331 -0.000004580 0.000000002 -0.000000984 0.000002430 -0.000004630 0.000002355 -0.000007755 -0.000000717 0.000006841 0.000004543 0.000003387 -0.000013890 0.000013800 -0.000003588 -0.000003761 0.000006326 0.000000226 0.000006836 0.000021227 -0.000010668 -0.000009047 0.000007260 0.000001153 -0.000000977 -0.000001979 -0.000001527 -0.000001989 0.000010292 0.000011326 0.000019213 -0.000010503 0.000000540 0.000022070 0.000013696 0.000006148 -0.000009207 -0.000007901 -0.000000082 0.000004123 0.000002667 -0.000000584 0.000000783 -0.000005149 -0.000007478 0.000002923 0.000007433 -0.000006937 0.000003413 0.000005452 -0.000005640 0.000001940 -0.000000171 276.2047999999998 AuxInfo=1/0/N:11,12,13,14,10,18,19,20,21,9,15,5,6,7,8,17,22,16,4,3,2,1/E:(1,2,3,4)(6,7)(8,9)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,16.3,17.3,18.3,21.1/rA:52OO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s3;s9;s7;s7;s8;s8;s1s10;s1s2;s16;s17;s17;s18;s19;s4s20s21;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000028633 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C18H30N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:11,12,13,14,10,18,19,20,21,9,15,5,6,7,8,17,22,16,4,3,2,1/E:(1,2,3,4)(6,7)(8,9)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,16.3,17.3,18.3,21.1/rA:52OO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s3;s9;s7;s7;s8;s8;s1s10;s1s2;s16;s17;s17;s18;s19;s4s20s21;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27394.inp" -scrdir="/scratch/" chk=000028633-Freq.chk nprocshared=8 mem=31GB #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 000028633 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000297 0.000059 0.068259 0.023907 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.198152e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1841.6151494631 280 648 280 84 84 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 52 52 52 1.00e+00 60 F C18H30N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:11,12,13,14,10,18,19,20,21,9,15,5,6,7,8,17,22,16,4,3,2,1/E:(1,2,3,4)(6,7)(8,9)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,16.3,17.3,18.3,21.1/rA:52OO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s3;s9;s7;s7;s8;s8;s1s10;s1s2;s16;s17;s17;s18;s19;s4s20s21;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5221446 0.1157601 0.1089524 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= 18528 NPrTT= 92358 LenC2= 15689 LenP2D= 47844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.03D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 260 260 261 263 263 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -962.075550896047 -962.255599641513 -0.180048745467 -962.391540015991 -0.135940374478 -961.185384638768 1.206155377223 -962.469927059650 -1.284542420882 -962.586348240894 -0.116421181245 -962.591273751604 -0.004925510709 -962.592669599130 -0.001395847527 -962.592804701699 -0.000135102568 -962.592813454702 -0.000008753003 -962.592971228147 -0.000157773445 -962.592970949963 0.000000278184 -962.592971539363 -0.000000589399 -962.592971700886 -0.000000161524 -962.592971771778 -0.000000070892 -962.592971772694 -0.000000000915 -962.592971772803 -0.000000000109 -962.592971772777 0.000000000026 -962.592971773 18 9.575593234748e+02 -5.924452556103e+03 2.162685111393e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189596. IVT= 258246 IEndB= 258246 NGot= 4160749568 MDV= 3386653853 LenX= 3386653853 LenY= 3386575012 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 4160748764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784946477. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 5.19D+02 1.74D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.38D+02 2.23D+00. 156 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 4.97D-01 7.65D-02. 156 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.08D-04 1.81D-03. 73 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.10D-08 1.03D-05. 5 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 1.47D-12 1.27D-07. 1 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 5.59D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 703 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.478 -42.385 180.255 2.454 -12.726 197.895 476.552 -95.855 299.709 19.095 -45.879 388.612 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4231.100S Wed May 3 20:34:14 2017 -18.78489 -18.73624 -14.02114 -13.97755 -10.00715 -9.96203 -9.93535 -9.90968 -9.90835 -9.90756 -9.90711 -9.90655 -9.90542 -9.90494 -9.90485 -9.89255 -9.89210 -9.88764 -9.87637 -9.87234 -9.86799 -9.86218 -0.98314 -0.90574 -0.85274 -0.82633 -0.76811 -0.71638 -0.71303 -0.69532 -0.67844 -0.67512 -0.62021 -0.61005 -0.60297 -0.59781 -0.57781 -0.56179 -0.55024 -0.52092 -0.49717 -0.49444 -0.48339 -0.48007 -0.47687 -0.45440 -0.42348 -0.42049 -0.41326 -0.39740 -0.39676 -0.39367 -0.38339 -0.37803 -0.37701 -0.37350 -0.36806 -0.36319 -0.36201 -0.34648 -0.34420 -0.34262 -0.33133 -0.32785 -0.32560 -0.32350 -0.31437 -0.31100 -0.30287 -0.30134 -0.29352 -0.28479 -0.28092 -0.27796 -0.27401 -0.27314 -0.27127 -0.26531 -0.26013 -0.23685 -0.22705 -0.20830 -0.18277 -0.15320 -0.06193 -0.03680 0.02489 0.04898 0.06149 0.08033 0.08341 0.08897 0.09617 0.09633 0.10062 0.10328 0.11128 0.11936 0.11942 0.12225 0.12616 0.13224 0.13834 0.14538 0.15074 0.15286 0.15422 0.15604 0.15881 0.16264 0.16478 0.16729 0.17129 0.17598 0.18322 0.18643 0.18848 0.19071 0.19581 0.20226 0.20467 0.20589 0.21000 0.21478 0.21631 0.21913 0.22110 0.22723 0.23019 0.23673 0.24201 0.25229 0.25611 0.26405 0.26764 0.27594 0.28082 0.28651 0.29233 0.29792 0.30002 0.30658 0.31067 0.31795 0.32199 0.32923 0.33149 0.33714 0.34048 0.34683 0.35069 0.35355 0.35665 0.36078 0.36348 0.36473 0.37740 0.37984 0.38529 0.38900 0.39308 0.40046 0.40533 0.40986 0.41252 0.41756 0.41943 0.42749 0.43228 0.43630 0.44197 0.44571 0.45085 0.46701 0.46886 0.47875 0.47922 0.49467 0.49619 0.50002 0.50921 0.52372 0.52724 0.53785 0.55578 0.55878 0.57348 0.59286 0.59984 0.62214 0.62872 0.63632 0.65524 0.66399 0.66763 0.70768 0.71962 0.73974 0.76011 0.78406 0.80844 0.82380 0.85428 0.86368 0.87750 0.88386 0.89803 0.90722 0.91287 0.92878 0.93179 0.94169 0.94574 0.95869 0.96060 0.96671 0.97372 0.98514 1.01555 1.01676 1.02112 1.04111 1.05368 1.06143 1.06368 1.07106 1.07849 1.08030 1.08465 1.11013 1.13319 1.13508 1.14119 1.14482 1.15464 1.16419 1.17681 1.19194 1.20679 1.21525 1.24196 1.24790 1.25860 1.26970 1.29845 1.30863 1.31591 1.35973 1.37074 1.38350 1.39435 1.41199 1.43894 1.45291 1.47610 1.57832 1.71012 1.81294 22.27836 22.49297 22.49562 22.52441 22.52526 22.57436 22.58527 22.58973 22.64036 22.64391 22.65244 22.66640 22.67294 22.68067 22.68974 22.70020 22.71806 22.78134 31.48024 31.57414 41.54355 41.58727 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 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 H H H H -0.308952 -0.271890 -0.124835 -0.685565 -0.352191 -0.356531 -0.036788 -0.044449 -0.367817 -0.409356 -0.698460 -0.708621 -0.693433 -0.711602 -0.252943 0.199524 0.226439 -0.339325 -0.330993 -0.406941 -0.401486 0.499683 0.187753 0.190039 0.186785 0.192150 0.198021 0.212134 0.224439 0.194373 0.207604 0.195279 0.191634 0.210363 0.235847 0.210709 0.216526 0.203050 0.189134 0.215473 0.233234 0.201231 0.219213 0.208437 0.241130 0.225355 0.265976 0.261366 0.220668 0.218391 0.309762 0.310457 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 -0.308952 -0.271890 -0.124835 -0.065346 0.025601 0.022403 0.161233 0.167685 0.050994 -0.006473 -0.060616 -0.078336 -0.055592 -0.082720 0.213541 0.199524 0.226439 -0.073349 -0.069627 -0.186272 -0.183095 0.499683 0.00000 -1.13691465e+00 9.50327805e-01 -1.25464675e+00 3.01478119e+02 -4.23845411e+01 1.80255342e+02 2.45352397e+00 -1.27261452e+01 1.97894552e+02 -7.8351 -0.0005 0.0002 0.0009 0.8622 3.0629 7.3980 12.9047 19.9034 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9678 12.3084 19.8516 44.6556 47.7326 54.3259 57.1619 66.7454 78.1979 95.2407 117.7941 147.9604 177.4702 184.1916 193.9173 200.0317 202.6230 230.7525 238.8539 249.7435 285.4864 287.6231 294.0609 310.5034 323.8226 362.2843 370.3562 374.3421 394.6175 406.5540 406.7361 410.1090 415.4744 425.3722 449.1617 477.6921 507.9306 508.9394 546.3203 605.6747 634.2015 676.8646 741.7683 754.3695 784.4513 812.3944 815.8513 825.0368 825.3904 829.3556 843.6406 874.8148 890.4542 903.8014 911.7397 914.2107 917.0027 935.4514 949.3773 958.4003 961.5138 972.4089 984.9952 996.7333 1004.8369 1017.9202 1038.6895 1056.9014 1080.5778 1093.2948 1110.4020 1129.6931 1130.1195 1135.8000 1160.8659 1179.5237 1180.0736 1182.1862 1191.3246 1202.7967 1238.8731 1253.9365 1266.8639 1276.7596 1281.3885 1301.7342 1307.4560 1312.1298 1324.1739 1334.7966 1335.6759 1346.6885 1357.7731 1361.6557 1364.7232 1367.3746 1369.1968 1376.1340 1387.4207 1391.1657 1391.5347 1444.3381 1446.6131 1460.6819 1463.1312 1464.6456 1466.3781 1468.0983 1472.4291 1473.6583 1476.2728 1477.7861 1478.4283 1485.1971 1489.8549 1516.9538 1570.1172 1610.6190 1631.6617 1646.0512 2847.5733 2854.4529 2873.3401 2963.7874 2964.3577 2967.4177 2968.2326 2970.6817 2973.0620 2987.9765 3009.3281 3013.8698 3014.4267 3038.6071 3053.8297 3054.5482 3055.3658 3062.4170 3063.8825 3069.4436 3071.3949 3082.8743 3083.9848 3085.4972 3122.8742 3126.0028 3158.3065 3172.5891 3561.3315 3701.3243 4.6466 4.8242 3.9164 3.4697 3.0681 3.4410 2.8917 3.2363 3.9587 5.0633 3.7320 4.7508 1.7099 1.5140 1.6346 1.3899 1.5264 1.4346 1.2544 2.7685 2.3711 3.3351 4.1497 3.1565 2.8674 3.4018 2.3292 2.0339 2.1019 1.4108 1.7536 1.1405 2.3082 2.1574 2.1803 3.3008 2.9746 3.1399 3.1338 6.5567 6.8852 4.0219 2.1881 4.4612 5.1498 2.5596 2.6958 2.1627 1.4702 4.5095 1.8322 2.4809 1.9041 1.4494 1.2981 1.6424 1.3174 1.6497 1.5886 1.5084 1.6753 1.3605 1.3495 3.0799 1.9379 1.4753 2.3966 4.3640 2.0850 2.1409 2.1002 2.2407 1.2349 2.2818 1.7995 1.1778 1.8419 1.9052 1.5243 1.5760 1.4550 2.5811 1.2144 1.3084 1.1671 1.4253 1.3216 1.4745 2.8296 1.4169 1.4181 1.4000 1.5680 1.3333 1.3202 1.2425 1.2572 1.3479 1.2214 3.8424 1.3378 1.0937 4.1701 1.0627 1.0663 1.0524 1.0494 1.0774 1.0714 1.0743 1.0775 1.0537 1.0516 1.0584 1.0534 3.1891 7.3299 10.1091 3.2812 1.4266 1.0706 1.0707 1.0714 1.0360 1.0364 1.0441 1.0416 1.0754 1.0767 1.0601 1.0877 1.0616 1.0873 1.0951 1.0982 1.0986 1.0931 1.0981 1.0978 1.0989 1.0989 1.0995 1.1036 1.1005 1.0895 1.0890 1.0953 1.0947 1.0450 1.1040 0.0001 0.0004 0.0009 0.0041 0.0041 0.0060 0.0056 0.0085 0.0143 0.0271 0.0305 0.0613 0.0317 0.0303 0.0362 0.0328 0.0369 0.0450 0.0422 0.1017 0.1139 0.1626 0.2114 0.1793 0.1772 0.2631 0.1882 0.1679 0.1928 0.1374 0.1709 0.1130 0.2348 0.2300 0.2592 0.4438 0.4522 0.4792 0.5511 1.4171 1.6316 1.0856 0.7093 1.4958 1.8671 0.9953 1.0572 0.8673 0.5901 1.8275 0.7683 1.1186 0.8896 0.6975 0.6358 0.8088 0.6527 0.8505 0.8436 0.8163 0.9125 0.7580 0.7714 1.8028 1.1528 0.9007 1.5234 2.8722 1.4344 1.5077 1.5257 1.6848 0.9293 1.7343 1.4288 0.9655 1.5113 1.5688 1.2746 1.3434 1.3157 2.3912 1.1483 1.2566 1.1291 1.4230 1.3311 1.4957 2.9232 1.4873 1.4906 1.4959 1.7032 1.4565 1.4487 1.3688 1.3887 1.5040 1.3852 4.3814 1.5263 1.3443 5.1416 1.3359 1.3449 1.3302 1.3295 1.3681 1.3686 1.3746 1.3836 1.3558 1.3542 1.3755 1.3777 4.3238 10.6466 15.4508 5.1468 2.2774 5.1150 5.1399 5.2117 5.3616 5.3658 5.4169 5.4071 5.5915 5.6075 5.5763 5.8038 5.6817 5.8214 5.9573 6.0344 6.0392 6.0121 6.0678 6.0715 6.1002 6.1077 6.1570 6.1843 6.1728 6.2601 6.2700 6.4373 6.4918 7.8091 8.9112 0.9592 0.5771 0.2139 0.8435 0.4115 0.3954 0.4607 0.4516 0.4080 1.0516 1.3375 0.2302 0.6427 0.9460 1.1909 2.7145 1.8057 0.2734 1.8701 7.3695 1.6501 3.4518 10.9652 0.2259 2.8112 9.1555 1.1435 0.3560 2.3958 189.1921 94.9231 27.2159 0.4888 1.4463 3.7186 5.6753 3.4051 0.5738 0.2602 13.2226 1.8406 30.4338 17.3581 12.7061 3.8535 1.4881 2.8794 2.1408 0.8399 2.8857 70.4443 10.4435 17.4233 1.5869 1.6384 17.2756 11.0811 6.5499 0.4291 5.1062 1.6781 0.4046 0.1993 34.7458 1.9321 10.0476 26.9883 335.3717 66.9679 84.4601 14.3838 4.8897 12.9535 5.5674 7.1477 187.9218 4.5579 2.3569 9.2463 1.3247 53.7784 312.4536 3.2704 4.7836 6.3517 0.7544 2.2587 2.3957 101.2890 1.6885 5.0987 14.6475 7.2254 0.9988 2.8890 9.7372 23.2951 16.0631 25.4063 12.6619 6.3359 10.2425 5.6837 0.1986 1.2974 4.8007 0.7533 7.0269 7.4419 17.7243 18.8582 8.2073 9.5126 15.0738 26.1642 68.5000 28.3841 317.3967 97.7661 323.3505 34.4779 95.7262 186.8577 34.9311 47.4099 19.1259 19.1218 25.2510 18.2186 29.4011 15.1054 43.0570 36.5553 14.8364 10.0334 19.9937 48.1388 56.9364 111.4242 50.7900 48.5292 59.7601 45.5703 0.3528 16.1547 22.3811 9.6298 4.0123 109.6488 22.7019 8 8 7 7 6 6 6 6 6 6 6 6 6 6 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