Gaussian 09 GINC-KIMIK2110 CBGUSER 000005420 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 310.1009219999998 0 1 AuxInfo=1/0/N:14,15,16,17,18,19,20,21,10,11,12,13,6,7,8,9,4,5,3,1,2/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(20,21)/CRV:17.1,18.1,20.4,21.4/rA:53P4P4OO1O1NNNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s1;s1;s2;s2;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s10;s11;s12;s13;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31677.inp" -scrdir="/scratch/" chk=000005420.chk nprocshared=8 mem=21GB #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 000005420 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 31 31 16 16 16 14 14 14 14 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 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1 1 0 0 0 2 2 2 2 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 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 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 1 1 2 2 2 2 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 6 7 3 5 8 9 10 26 11 27 12 28 13 29 14 15 22 16 17 23 18 19 24 20 21 25 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 1.6282 1.5097 1.6636 1.6635 1.6282 1.5099 1.6622 1.6632 1.4557 1.0195 1.4548 1.0197 1.4544 1.0196 1.4548 1.0197 1.526 1.5254 1.0962 1.526 1.5254 1.0963 1.5261 1.5254 1.0964 1.5261 1.5253 1.0964 1.0958 1.0939 1.0956 1.0958 1.0958 1.0954 1.0958 1.0956 1.0953 1.0961 1.0943 1.0956 1.0959 1.0957 1.0953 1.096 1.0942 1.0956 1.0959 1.0957 1.0953 1.0961 1.0943 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A95 A96 A97 3 3 3 4 4 6 3 3 3 5 5 8 1 1 1 10 1 1 11 2 2 12 2 2 13 6 6 6 14 14 15 7 7 7 16 16 17 8 8 8 18 18 19 9 9 9 20 20 21 10 10 10 30 30 31 10 10 10 33 33 34 11 11 11 36 36 37 11 11 11 39 39 40 12 12 12 42 42 43 12 12 12 45 45 46 13 13 13 48 48 49 13 13 13 51 51 52 1 1 1 1 1 1 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 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 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 21 21 21 21 21 21 4 6 7 6 7 7 5 8 9 8 9 9 2 10 26 26 11 27 27 12 28 28 13 29 29 14 15 22 15 22 22 16 17 23 17 23 23 18 19 24 19 24 24 20 21 25 21 25 25 30 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 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 110.3372 104.6576 104.3976 114.9103 115.1924 106.3242 110.341 104.7041 104.5045 115.1075 115.1738 105.9838 131.5594 119.0239 117.1697 110.0484 118.8424 116.7216 109.6475 119.196 116.9411 109.708 118.868 116.7256 109.6426 110.2898 109.4461 109.7658 111.054 108.7726 107.4601 110.2838 109.4435 109.6241 111.0561 107.5386 108.8552 110.2852 109.4391 109.5813 111.0533 107.5627 108.8797 110.2876 109.4439 109.6784 111.0523 107.5356 108.8038 111.6302 111.7091 110.4607 108.0571 107.6018 107.1819 111.5757 110.9676 110.6869 107.9819 107.8346 107.6369 111.5405 110.8856 110.6972 107.9738 107.8822 107.7111 111.6085 111.7626 110.4491 107.9014 107.5949 107.326 111.5506 110.8625 110.6946 107.9799 107.886 107.7176 111.6274 111.711 110.4443 107.9496 107.5947 107.3172 111.5337 110.8821 110.702 107.9748 107.8824 107.7158 111.6017 111.7603 110.4494 107.9097 107.5953 107.3265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 7 3 3 4 4 7 7 3 3 4 4 6 6 5 8 9 3 3 5 5 9 9 3 3 5 5 8 8 1 1 1 26 26 26 1 1 1 27 27 27 2 2 2 28 28 28 2 2 2 29 29 29 6 6 6 15 15 15 22 22 22 6 6 6 14 14 14 22 22 22 7 7 7 17 17 17 23 23 23 7 7 7 16 16 16 23 23 23 8 8 8 19 19 19 24 24 24 8 8 8 18 18 18 24 24 24 9 9 9 21 21 21 25 25 25 9 9 9 20 20 20 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 3 3 3 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 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 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 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 2 2 2 10 26 10 26 10 26 11 27 11 27 11 27 1 1 1 12 28 12 28 12 28 13 29 13 29 13 29 14 15 22 14 15 22 16 17 23 16 17 23 18 19 24 18 19 24 20 21 25 20 21 25 30 31 32 30 31 32 30 31 32 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 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 -55.8544 -179.9971 68.4665 69.8471 -66.6599 -51.321 172.172 179.9931 43.4861 -169.671 -34.6805 -48.5204 86.4701 80.0002 -145.0093 -55.5933 179.9942 68.7741 69.8443 -154.3214 -51.4776 84.3566 179.9967 -44.1691 -169.7083 -34.6887 -48.4885 86.5311 79.9982 -144.9823 -89.1257 148.4141 30.7048 50.1954 -72.2648 170.0259 -149.1304 88.4125 -30.9101 72.9942 -49.4629 -168.7855 -149.1311 88.4173 -30.9066 72.1511 -50.3005 -169.6244 -149.1299 88.415 -30.8778 72.9651 -49.49 -168.7829 -58.0967 63.0194 -177.7771 63.4135 -175.4703 -56.2669 -178.5255 -57.4094 61.794 61.4964 -58.9717 -178.4132 -60.5064 179.0255 59.5839 -179.3596 60.1723 -59.2692 -61.0441 59.3338 178.8218 60.4602 -179.1618 -59.6739 179.4632 -60.1589 59.3291 60.6158 -60.3226 -179.7345 -61.3792 177.6824 58.2706 -179.5885 59.4732 -59.9387 -61.0407 59.336 178.8154 60.4571 -179.1663 -59.6868 179.5031 -60.1202 59.3592 60.4802 -60.4972 -179.8612 -61.5116 177.511 58.147 -179.7641 59.2585 -60.1054 -61.0204 59.3518 178.8466 60.4845 -179.1433 -59.6486 179.4209 -60.2069 59.2878 60.6049 -60.3378 -179.7491 -61.3926 177.6648 58.2534 -179.5641 59.4933 -59.9181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 318 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 53 53 53 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= 19701 NPrTT= 94930 LenC2= 17300 LenP2D= 50154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.32D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00266 0.00342 0.00382 0.00420 0.00422 0.00424 0.00426 0.00432 0.00442 0.00454 0.00702 0.00740 0.00993 0.01100 0.01561 0.02090 0.02242 0.02466 0.02568 0.03272 0.03970 0.04001 0.04026 0.04091 0.04657 0.04700 0.04723 0.04942 0.05443 0.05551 0.05591 0.05595 0.05596 0.05620 0.05630 0.05632 0.05635 0.05642 0.05660 0.05668 0.05671 0.05676 0.05686 0.05691 0.05752 0.06150 0.06174 0.06209 0.06553 0.08382 0.09353 0.10644 0.11339 0.12391 0.12435 0.13865 0.14110 0.15077 0.15470 0.15819 0.15875 0.15970 0.15982 0.15991 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16012 0.16013 0.16022 0.16033 0.16043 0.16067 0.16127 0.16168 0.16189 0.16371 0.16651 0.16808 0.16849 0.17134 0.17710 0.18018 0.18077 0.18157 0.18580 0.19530 0.20678 0.22016 0.22311 0.22502 0.22791 0.23957 0.26367 0.29767 0.29800 0.29817 0.29850 0.29919 0.29964 0.30642 0.31080 0.34079 0.34092 0.34108 0.34111 0.34122 0.34129 0.34142 0.34148 0.34149 0.34150 0.34153 0.34155 0.34159 0.34171 0.34175 0.34175 0.34179 0.34187 0.34199 0.34202 0.34207 0.34224 0.34295 0.34322 0.34343 0.34352 0.34368 0.34709 0.37362 0.37807 0.38288 0.39370 0.40227 0.40563 0.40796 0.42600 0.44233 0.44399 0.44596 0.45069 0.45753 0.53790 0.63281 0.73385 RFO step: Lambda=-6.64623974D-08. 1 2 0.00121472 0.00000079 0.00000037 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 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1.89935 1.89742 1.93301 1.92819 1.93172 1.88813 1.88577 1.89569 1.93634 1.93202 1.92617 1.89258 1.87916 1.89613 1.92786 1.93468 1.92811 1.88846 1.88353 1.89989 1.92573 1.92669 1.93270 1.88983 1.89017 1.89766 1.93282 1.92935 1.93028 1.88860 1.88531 1.89616 1.93570 1.93264 1.92551 1.89264 1.87907 1.89686 1.92788 1.93420 1.92827 1.88819 1.88355 1.90046 1.92522 1.92834 1.93256 1.88974 1.88983 1.89705 -1.12083 3.03650 1.13048 1.60490 -1.21290 -0.48527 2.98012 -2.83502 0.63036 -3.01418 -0.48164 -0.93169 1.60085 1.31280 -2.43785 -1.11242 3.04502 1.13993 1.58829 -1.22488 -0.50076 2.96926 -2.85265 0.61737 -3.01469 -0.48188 -0.93232 1.60048 1.31437 -2.43601 -1.60366 2.50598 0.46219 1.21127 -0.96227 -3.00606 -2.81268 1.30364 -0.77281 0.95556 -1.21131 2.99542 -1.62594 2.48470 0.44027 1.18418 -0.98836 -3.03279 -2.77615 1.34113 -0.73609 0.99143 -1.17448 3.03148 -1.10972 0.98202 3.08238 1.03298 3.12471 -1.05811 -3.13982 -1.04808 1.05228 1.09875 -1.00328 -3.10307 -1.06889 3.11226 1.01248 3.10424 1.00221 -1.09758 -1.08606 1.00696 3.11449 1.08252 -3.10765 -1.00012 -3.10175 -1.00873 1.09880 1.08762 -1.00058 -3.10307 -1.03826 -3.12646 1.05423 -3.13906 1.05593 -1.04656 -1.11438 0.97859 3.07935 1.02923 3.12219 -1.06023 3.13877 -1.05146 1.04931 1.09230 -1.00979 -3.11046 -1.07516 3.10594 1.00526 3.09847 0.99638 -1.10429 -1.08290 1.00948 3.11750 1.08467 -3.10614 -0.99811 -3.09921 -1.00683 1.10119 1.08409 -1.00474 -3.10745 -1.04183 -3.13065 1.04982 3.14093 1.05211 -1.05061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000010 0.005204 0.001215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.724443e-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 1 1 2 2 2 2 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 6 7 3 5 8 9 10 26 11 27 12 28 13 29 14 15 22 16 17 23 18 19 24 20 21 25 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 1.7754 1.61 1.7064 1.725 1.7746 1.6098 1.706 1.7249 1.4851 1.0239 1.4915 1.0388 1.4851 1.0238 1.4913 1.0384 1.5473 1.5428 1.1065 1.542 1.5491 1.1085 1.5475 1.5429 1.1065 1.5422 1.5491 1.1084 1.1068 1.1041 1.1058 1.1075 1.1035 1.1049 1.1065 1.1036 1.105 1.1062 1.1047 1.1061 1.1068 1.104 1.1056 1.1075 1.1034 1.105 1.1065 1.1036 1.1051 1.1062 1.1046 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A95 A96 A97 3 3 3 4 4 6 3 3 3 5 5 8 1 1 1 10 1 1 11 2 2 12 2 2 13 6 6 6 14 14 15 7 7 7 16 16 17 8 8 8 18 18 19 9 9 9 20 20 21 10 10 10 30 30 31 10 10 10 33 33 34 11 11 11 36 36 37 11 11 11 39 39 40 12 12 12 42 42 43 12 12 12 45 45 46 13 13 13 48 48 49 13 13 13 51 51 52 1 1 1 1 1 1 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 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 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 21 21 21 21 21 21 4 6 7 6 7 7 5 8 9 8 9 9 2 10 26 26 11 27 27 12 28 28 13 29 29 14 15 22 15 22 22 16 17 23 17 23 23 18 19 24 19 24 24 20 21 25 21 25 25 30 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 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 108.6051 108.426 99.5728 111.8984 122.3346 104.7947 108.579 108.3207 99.548 111.957 122.4088 104.7854 118.8733 123.1866 116.6571 117.6024 121.395 113.0421 116.1385 123.2057 116.6223 117.6062 121.5438 112.9977 116.037 111.6221 109.066 105.6333 112.1945 109.0272 109.062 107.9714 112.3076 106.7227 112.1448 108.8464 108.6589 111.5938 109.1795 105.6225 112.1008 109.057 109.0565 108.0322 112.254 106.7367 112.0963 108.8241 108.7114 110.7543 110.4768 110.6793 108.1815 108.0473 108.6142 110.9442 110.6972 110.3616 108.4367 107.6675 108.64 110.4583 110.8495 110.4732 108.201 107.9177 108.8547 110.3371 110.3893 110.7341 108.2808 108.299 108.7289 110.7387 110.5344 110.6069 108.2037 108.0232 108.6476 110.9151 110.7365 110.3173 108.4387 107.6578 108.6828 110.4577 110.8217 110.4825 108.1841 107.9196 108.8896 110.3091 110.4844 110.7273 108.2759 108.2781 108.6921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 6 7 3 3 4 4 7 7 3 3 4 4 6 6 5 8 9 3 3 5 5 9 9 3 3 5 5 8 8 1 1 1 26 26 26 1 1 1 27 27 27 2 2 2 28 28 28 2 2 2 29 29 29 6 6 6 15 15 15 22 22 22 6 6 6 14 14 14 22 22 22 7 7 7 17 17 17 23 23 23 7 7 7 16 16 16 23 23 23 8 8 8 19 19 19 24 24 24 8 8 8 18 18 18 24 24 24 9 9 9 21 21 21 25 25 25 9 9 9 20 20 20 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 3 3 3 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 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 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 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 2 2 2 10 26 10 26 10 26 11 27 11 27 11 27 1 1 1 12 28 12 28 12 28 13 29 13 29 13 29 14 15 22 14 15 22 16 17 23 16 17 23 18 19 24 18 19 24 20 21 25 20 21 25 30 31 32 30 31 32 30 31 32 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 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 -64.2389 173.9616 64.7448 91.9417 -69.4676 -27.8174 170.7733 -162.4362 36.1544 -172.6831 -27.5555 -53.3632 91.7644 75.226 -139.6465 -63.738 174.4706 65.3051 91.0958 -70.2716 -28.598 170.0347 -163.3524 35.2803 -172.676 -27.5849 -53.3699 91.7211 75.3576 -139.5513 -91.8341 143.63 26.5306 69.4115 -55.1244 -172.2237 -161.1754 74.6703 -44.2999 54.7034 -69.4509 171.5789 -93.2572 142.2648 25.1218 67.9394 -56.5386 -173.6816 -159.0313 76.8685 -42.1441 56.8631 -67.2371 173.7503 -63.5904 56.2574 176.5978 59.1759 179.0236 -60.6359 -179.9064 -60.0587 60.2818 62.9509 -57.4867 -177.7958 -61.2484 178.314 58.0049 177.854 57.4164 -62.8927 -62.2242 57.6976 178.4496 62.0279 -178.0503 -57.2983 -177.7142 -57.7923 62.9596 62.3206 -57.3261 -177.7887 -59.4847 -179.1314 60.406 -179.8515 60.5018 -59.9608 -63.8659 56.037 176.4097 58.9589 178.8617 -60.7655 179.8294 -60.2677 60.105 62.5683 -57.8786 -178.2377 -61.612 177.941 57.5819 177.5171 57.0702 -63.2889 -62.0334 57.8488 178.6324 62.1615 -177.9562 -57.1726 -177.5606 -57.6784 63.1052 62.1233 -57.5602 -178.0347 -59.6866 -179.3701 60.1553 179.9701 60.2866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.1009219999998 AuxInfo=1/0/N:14,15,16,17,18,19,20,21,10,11,12,13,6,7,8,9,4,5,3,1,2/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(20,21)/CRV:17.1,18.1,20.4,21.4/rA:53P4P4OO1O1NNNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s1;s1;s2;s2;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s10;s11;s12;s13;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2703392 0.1842605 0.1592828 -14.00158 -13.99773 -13.98917 -13.98796 -9.93803 -9.93762 -9.93456 -9.93045 -9.88204 -9.87985 -9.87912 -9.87694 -9.87666 -9.87599 -9.87203 -9.86805 -6.47155 -6.47012 -4.68874 -4.68726 -4.68644 -4.68602 -4.68525 -4.68441 -1.01096 -0.92868 -0.89500 -0.84937 -0.84681 -0.83811 -0.83574 -0.71419 -0.70408 -0.69031 -0.68700 -0.62182 -0.62091 -0.61820 -0.61520 -0.61292 -0.55807 -0.54792 -0.53984 -0.53535 -0.53249 -0.49839 -0.48579 -0.47826 -0.42700 -0.42428 -0.42071 -0.41813 -0.40049 -0.39258 -0.38966 -0.38575 -0.38188 -0.37594 -0.37380 -0.37021 -0.36968 -0.36100 -0.34390 -0.34187 -0.33924 -0.33790 -0.33540 -0.33359 -0.33230 -0.33042 -0.31525 -0.30693 -0.30393 -0.30349 -0.30192 -0.29951 -0.29850 -0.29616 -0.29362 -0.29171 -0.25820 -0.25010 -0.24355 -0.24109 -0.21240 -0.20943 -0.19878 -0.19052 0.00347 0.03413 0.04416 0.06769 0.06920 0.08626 0.08871 0.09369 0.09564 0.10156 0.11055 0.11251 0.11667 0.11831 0.12017 0.12401 0.12545 0.12592 0.12958 0.13255 0.13645 0.13986 0.14563 0.14583 0.15103 0.15400 0.15717 0.16137 0.16829 0.17134 0.17769 0.17884 0.18411 0.18770 0.19159 0.19224 0.19691 0.19803 0.20121 0.20361 0.20436 0.20658 0.20903 0.21298 0.21441 0.21696 0.22119 0.22375 0.22981 0.23633 0.24008 0.24358 0.26450 0.27664 0.27929 0.28215 0.28408 0.28682 0.28717 0.29073 0.29197 0.29567 0.30418 0.31170 0.32860 0.32943 0.33256 0.33371 0.33596 0.33944 0.34846 0.35347 0.36367 0.36786 0.37121 0.38341 0.38947 0.39176 0.41354 0.42183 0.42971 0.44053 0.44755 0.45371 0.45840 0.47023 0.47577 0.47780 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0.01437 0.00391 -0.01822 0.00742 0.00998 0.01134 -0.00210 0.00702 -0.02099 0.00786 0.01103 0.01563 -0.03274 0.00634 -0.01501 -0.02579 0.01571 0.02002 0.00563 -0.01149 -0.04476 -0.01540 -0.00458 0.01415 0.00289 -0.00389 0.00910 0.00631 -0.02415 0.07903 0.02526 -0.01594 -0.01820 0.00970 0.01020 -0.02727 0.02617 0.05054 0.01153 -0.01286 0.05814 0.00342 0.01852 0.02044 0.00316 -0.02936 0.01501 0.03217 -0.02122 -0.01151 -0.01330 -0.00808 0.00760 0.02268 -0.03725 0.02350 -0.04578 -0.02729 0.01039 0.05157 0.02784 -0.00960 -0.07229 0.02222 0.00742 -0.00491 -0.05806 -0.00570 0.04077 0.00731 -0.04400 -0.05630 -0.03407 0.03647 -0.03100 -0.00915 0.02133 0.02564 -0.01689 0.00225 -0.01273 -0.00427 0.00908 -0.03153 -0.02274 0.00793 0.00285 -0.00188 0.01447 0.01308 0.05606 0.04753 0.00629 -0.03715 -0.03115 -0.06139 -0.00682 -0.04573 -0.03650 0.01796 -0.01275 -0.02811 -0.11046 -0.11158 -0.02913 -0.00861 0.02699 0.03506 -0.06280 -0.04236 -0.01102 0.12153 0.00084 0.03725 0.05778 -0.14638 0.00048 -0.00718 0.01885 0.00705 -0.01333 -0.09095 0.07218 0.06828 -0.07943 -0.17123 0.31754 -0.26462 -0.03921 0.00711 0.58967 -0.14413 0.03280 0.14712 -0.15229 0.29069 -0.06926 -0.06385 0.06201 0.07861 0.01640 -0.09665 -0.01561 -0.50129 0.07529 -0.78233 0.45065 0.16431 -0.15510 -0.03106 -0.04048 -0.21655 0.04122 -0.11078 0.14767 -0.26748 0.13587 0.32121 0.19084 0.01055 -0.00433 0.05010 0.00449 -0.02108 -0.06228 0.04481 -0.02825 0.01306 0.00717 -0.00112 0.00122 -0.02395 0.01443 0.00382 0.01660 0.00907 0.01983 -0.00174 -0.00720 0.00263 0.00642 -0.00421 -0.00062 -0.00157 0.00644 -0.00132 0.00286 -0.00217 0.00185 0.00081 0.00186 -0.00078 -0.00031 -0.00073 0.00071 0.00278 0.00014 -0.00004 -0.00013 -0.00004 -0.00005 -0.00004 -0.00016 0.00008 0.00045 -0.00017 0.00008 -0.00001 0.00008 0.00009 -0.00062 0.00002 0.00000 -0.00003 0.00007 0.00402 -0.00010 0.00208 -0.00055 0.00072 -0.00023 -0.00014 0.00226 -0.00020 -0.00021 -0.00059 0.00223 -0.00325 0.00525 -0.00355 -0.00018 -0.00204 -0.00335 0.00196 -0.00040 0.00147 -0.00215 0.00146 -0.01445 0.00599 -0.00173 -0.00064 -0.01030 -0.02784 -0.00664 -0.00426 -0.00735 0.00036 0.00218 -0.00729 -0.00937 -0.01343 -0.01179 -0.03929 -0.00193 -0.03433 0.01851 0.02426 -0.02818 0.01102 -0.04807 -0.01463 -0.05003 0.01565 0.01608 0.12054 -0.00010 -0.00455 -0.01127 0.04531 -0.07271 0.01595 -0.02283 0.04890 0.02400 -0.03473 -0.03311 0.02362 0.02706 0.03620 -0.01466 0.01320 0.06886 0.03609 0.00995 0.00735 -0.04766 -0.01402 0.05516 0.08056 0.17366 -0.01418 -0.16461 0.09544 -0.05166 0.33655 -0.08874 -0.02589 -0.22064 -0.31037 -0.38128 -0.10219 -0.07505 -0.06240 -0.10809 -0.50600 0.13352 0.12154 0.07533 0.21317 -0.34731 -0.13205 -0.06600 0.25407 0.11578 -0.05790 0.13102 0.24659 -0.11862 1.16881 0.42490 -0.12660 -0.08287 0.34100 -0.01112 -0.29159 0.41562 0.21369 0.49697 -0.25873 1.02410 -0.28009 0.33985 0.37621 0.08621 -0.80096 0.50119 0.68485 -0.12170 -0.35549 0.01728 -0.11784 0.01442 0.15580 -0.23248 0.10989 -0.28526 -0.11081 -0.00190 0.19248 0.09858 -0.10452 -0.47152 -0.12240 -0.03926 0.00915 0.05978 -0.13677 -0.21969 0.08060 -0.18134 -0.39466 -0.07813 0.10503 -0.06938 0.03952 -0.05487 0.24709 -0.13945 -0.18710 -0.02640 -0.06537 0.17287 -0.52715 -0.16279 0.24994 0.03913 0.04445 0.09808 0.12518 0.37320 0.26200 0.22464 -0.25081 -0.15538 -0.31263 -0.03987 -0.13518 -0.07284 -0.03501 -0.16004 -0.17970 -0.63214 -0.25599 -0.12100 -0.14927 -0.14295 -0.39578 0.14936 0.35532 0.19460 -0.07061 -0.00277 0.30669 -0.43673 0.09622 0.16141 0.11883 0.16359 -0.07268 0.51835 0.08747 -0.07597 -0.54093 0.35867 0.52889 -0.93973 0.79604 -0.04771 -0.08963 -1.04184 0.38852 -0.10092 -0.32394 0.26633 -0.46746 0.13731 0.06524 -0.11919 0.01012 0.01829 0.41376 0.24024 0.72439 0.07216 1.30780 -1.02903 -0.50339 0.12491 0.17060 0.13910 0.41695 -0.22939 -0.19059 -0.10961 0.02028 -0.00779 -0.19143 -0.01848 -0.14036 0.24239 0.22943 -0.09029 -0.28338 -0.05177 -0.10184 -0.04313 -0.09879 -0.01904 0.01032 0.00199 0.11823 -0.12343 -0.06517 -0.13665 -0.03031 -0.05915 0.00470 0.02022 -0.03038 -0.08067 0.05818 0.00719 0.02321 -0.10532 0.02915 -0.05413 0.01688 -0.00963 0.00511 -0.00778 0.00441 0.00598 0.00227 -0.01259 -0.02581 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 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 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1.1042 -2.3141 -0.8223 2.6927 -131.9864 -141.3070 -149.5679 2.2702 5.4621 2.3278 8.9673 -0.3532 -8.6141 2.2702 5.4621 2.3278 36.1348 -10.0321 3.7122 -13.0074 -3.0478 -4.9704 -1.5446 -15.5005 -1.2243 28.6907 -5457.5040 -3439.2329 -2173.7412 -29.9299 37.7237 22.8150 7.7731 -13.8609 2.1321 -1451.8299 -1332.5646 -895.8975 13.8848 18.4559 13.2504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1009219999998 AuxInfo=1/0/N:14,15,16,17,18,19,20,21,10,11,12,13,6,7,8,9,4,5,3,1,2/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(20,21)/CRV:17.1,18.1,20.4,21.4/rA:53P4P4OO1O1NNNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s1;s1;s2;s2;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s10;s11;s12;s13;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2727381 0.1620309 0.1473001 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 278 278 278 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 19701 NPrTT= 94930 LenC2= 17049 LenP2D= 49125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.94D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 278 278 278 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1601.24109702829 -1601.15705936516 0.084037663136 -1601.79456638976 -0.637507024608 -1599.89872400799 1.895842381773 -1602.11852339084 -2.219799382848 -1602.24777475331 -0.129251362475 -1602.25043481853 -0.002660065212 -1602.25099664560 -0.000561827073 -1602.25107580912 -0.000079163523 -1602.25108537002 -0.000009560898 -1602.25070316779 0.000382202233 -1602.25070700900 -0.000003841215 -1602.25070601468 0.000000994318 -1602.25070769126 -0.000001676578 -1602.25070774560 -0.000000054341 -1602.25070775008 -0.000000004475 -1602.25070775076 -0.000000000678 -1602.25070775079 -0.000000000034 -1602.25070775080 -0.000000000011 -1602.25070775 19 1.597838145785e+03 -8.548651263119e+03 2.958441561926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826066. IVT= 275016 IEndB= 275016 NGot= 2818572288 MDV= 1928067163 LenX= 1928067163 LenY= 1927982622 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.34439486e-01 -9.10444168e-01 -3.23530142e-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 50 51 52 53 15 15 8 8 8 7 7 7 7 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 1 1 -0.033727551 -0.011258303 -0.032651543 0.023509664 -0.018426974 0.037338022 0.011932396 -0.046752715 -0.006124767 0.003898533 0.047989382 0.079586039 -0.007787608 0.061754933 -0.076973766 -0.013758701 -0.014014029 -0.006143998 0.000932928 0.000524157 -0.030129927 0.017351025 -0.022128003 0.004813486 0.000283293 0.004034138 0.029971376 -0.006148004 -0.012235104 0.013790270 -0.013497383 0.010866192 -0.004066121 0.003661687 -0.010123293 -0.013720891 0.009719530 0.011470018 0.006959893 0.008637291 -0.006281391 0.006041374 -0.005915157 0.000760936 0.004358844 -0.003969580 -0.003396367 -0.003684080 -0.004802793 0.011030995 0.005886965 -0.002996722 -0.005538840 0.002538501 -0.000401000 0.001223472 -0.014254893 0.004824753 -0.003918705 0.003254113 0.006007333 0.012073342 -0.005722127 0.002584465 0.007318313 0.002238521 -0.002300827 -0.004003936 0.006020451 -0.006868449 0.002895039 0.000204203 0.003927906 -0.002566466 -0.007203375 -0.004066795 0.004247763 -0.009357671 0.012742851 -0.006037048 -0.004990671 0.002341490 0.000144460 0.012545050 -0.012232532 -0.007416128 0.004943996 -0.003291559 -0.003823426 -0.006098881 0.005207421 0.003717011 -0.002478886 -0.000533992 -0.005001944 0.004853913 -0.001997250 -0.003989800 -0.005862266 -0.002952245 0.004512482 -0.000084797 0.000693256 -0.004679901 0.004863159 0.005019477 0.002265107 -0.004143022 -0.000679006 -0.005680714 -0.001419697 -0.004951312 0.004776721 -0.000103379 0.004632356 0.001239657 -0.005774248 0.002763541 -0.002556055 0.005792218 -0.005128520 0.005298886 -0.000882410 0.006673643 0.000294291 0.002203470 -0.002982354 -0.001324875 0.004759571 0.000315827 -0.003150136 -0.006092553 0.007214733 -0.001381745 0.003330375 -0.003219448 0.006391628 0.001011282 0.001357170 -0.003800799 -0.006207868 -0.004899345 0.001663756 0.003888826 0.000349286 -0.005761473 0.001236084 0.004954553 0.005003318 0.000565452 -0.004469418 0.000281156 0.005758433 -0.002991961 -0.002057608 -0.005983062 0.005033105 0.005528623 0.001401014 0.079586039 0.014376730 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1602.32458628612 -1602.32459777682 -0.000011490702 -1602.32459729491 0.000000481911 -1602.32459792894 -0.000000634037 -1602.32459793551 -0.000000006566 -1602.32459793966 -0.000000004147 -1602.32459794008 -0.000000000425 -1602.32459794026 -0.000000000179 -1602.32459794009 0.000000000168 -1602.32459794 9 1.595450206138e+03 -8.398661715356e+03 2.885442663387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826066. IVT= 275016 IEndB= 275016 NGot= 2818572288 MDV= 1928067163 LenX= 1928067163 LenY= 1927982622 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.490179 -76.489841 -18.775045 -18.725454 -18.725201 -14.010937 -14.010783 -13.995154 -13.994570 -9.941601 -9.941442 -9.937779 -9.937312 -9.889023 -9.888800 -9.883072 -9.882769 -9.882640 -9.882465 -9.873692 -9.873015 -6.459604 -6.459263 -4.676775 -4.676440 -4.675298 -4.675010 -4.674951 -4.674669 -0.938805 -0.885445 -0.855618 -0.828327 -0.825006 -0.813765 -0.811630 -0.703439 -0.697773 -0.681265 -0.680676 -0.619334 -0.619203 -0.612011 -0.611686 -0.578417 -0.552755 -0.537656 -0.533131 -0.527669 -0.525674 -0.462963 -0.460933 -0.458910 -0.424127 -0.422285 -0.416059 -0.411363 -0.397461 -0.390171 -0.388469 -0.385495 -0.371338 -0.370988 -0.366068 -0.361501 -0.359043 -0.348574 -0.341687 -0.341360 -0.335533 -0.335009 -0.332755 -0.332029 -0.329954 -0.326829 -0.309546 -0.307253 -0.302853 -0.299592 -0.299237 -0.296497 -0.293624 -0.292891 -0.291502 -0.271298 -0.251663 -0.237084 -0.231891 -0.228389 -0.212599 -0.210821 -0.198990 -0.197212 -0.034707 0.012965 0.016214 0.048494 0.050431 0.063152 0.064714 0.084713 0.089798 0.102693 0.103661 0.107270 0.108525 0.114269 0.114615 0.117303 0.120469 0.121046 0.121862 0.126166 0.127865 0.135680 0.140381 0.141214 0.147111 0.149851 0.151232 0.155432 0.162517 0.165836 0.171461 0.177618 0.179188 0.184299 0.185110 0.187037 0.187576 0.191940 0.192248 0.194361 0.194737 0.196980 0.199627 0.200180 0.204633 0.207700 0.214647 0.218866 0.219136 0.223547 0.227182 0.227783 0.258013 0.267327 0.273732 0.276986 0.279393 0.284111 0.285342 0.290985 0.291487 0.292735 0.293668 0.318070 0.319464 0.328240 0.329910 0.331321 0.333341 0.337123 0.337277 0.348669 0.350872 0.360791 0.361305 0.366144 0.381776 0.385018 0.393145 0.397612 0.413028 0.421111 0.437329 0.440127 0.442387 0.447665 0.465498 0.466437 0.475740 0.488025 0.507618 0.534879 0.550668 0.585797 0.596198 0.601451 0.603018 0.622500 0.632516 0.650509 0.658792 0.680336 0.694261 0.716844 0.725193 0.730269 0.747891 0.757475 0.791575 0.803649 0.842023 0.844745 0.851576 0.863177 0.869414 0.874635 0.893606 0.899594 0.900758 0.911358 0.925129 0.939220 0.956928 0.959159 0.968480 0.980251 0.981298 0.983160 1.018694 1.022777 1.042004 1.046100 1.051900 1.053900 1.064456 1.066495 1.068228 1.082480 1.087438 1.091807 1.100576 1.103209 1.110205 1.110965 1.123289 1.124574 1.126421 1.127793 1.138347 1.145925 1.150665 1.200833 1.231193 1.233817 1.242646 1.246252 1.268130 1.270591 1.285405 1.309624 1.347517 1.353599 1.388049 1.412883 1.461344 1.514824 1.680273 1.695512 4.677370 4.692871 4.742607 4.768550 4.779313 4.799868 6.259830 6.294619 22.497884 22.504413 22.506824 22.511034 22.626205 22.626602 22.634214 22.636068 22.639731 22.641478 22.644621 22.651311 31.461515 31.475928 31.483476 31.512902 41.475051 41.529460 41.553740 166.616592 166.664000 106.133572 106.133569 29.117503 29.119228 29.119244 22.046889 22.046904 22.046837 22.046835 15.961303 15.961302 15.961557 15.961552 15.956733 15.956737 15.956872 15.956874 15.956630 15.956621 15.956721 15.956700 15.608954 15.608951 14.675197 14.675171 14.672933 14.675975 14.672944 14.676010 2.418153 2.399078 2.724988 2.219667 2.129016 1.824736 1.887805 1.556615 1.564675 1.559644 1.566175 1.354120 1.353698 1.353359 1.354512 2.010903 1.771181 1.392184 1.474752 1.485331 1.430282 1.496233 1.538952 1.769287 1.281429 1.243064 1.285642 1.251173 1.255708 1.163156 1.149707 1.120135 1.144518 1.136465 1.731949 1.327353 1.155983 1.946627 1.002839 1.041517 1.147729 1.194875 1.113222 1.106079 1.312946 1.691165 1.359769 1.191250 1.471518 1.195768 1.188126 1.195705 1.503607 1.169813 1.390570 2.162597 1.854538 1.990959 2.153739 2.180653 2.031855 1.800848 1.921668 1.947168 3.263414 2.238311 3.143547 2.532856 2.167617 1.934640 1.854494 1.900100 1.320392 1.270685 1.143770 1.257123 1.185174 1.204849 1.176142 1.232926 1.811187 1.119409 1.208502 1.130032 1.186348 1.170508 1.458509 1.443287 1.330510 1.007122 0.997618 1.231132 1.079806 1.260405 1.182066 1.400702 1.100759 1.108076 1.076060 1.246783 1.166849 1.067609 1.067387 1.146654 1.110544 1.110420 1.237021 1.332467 1.036496 1.471846 1.414384 1.386435 1.371411 1.658090 1.446021 1.408717 1.425384 1.439372 1.651416 1.433433 1.472360 1.479423 1.490752 1.583354 1.547010 1.509633 1.528808 1.269031 1.484255 1.536476 1.028200 1.735887 1.113130 1.162762 1.504214 1.653843 1.598893 1.883187 1.855724 1.774629 1.914948 1.484129 2.509606 2.674257 2.621929 2.684582 2.503922 2.482466 2.472126 2.469466 2.513571 2.502725 2.442811 2.515135 2.701487 2.522988 2.385100 2.352384 2.364220 2.227459 2.178968 2.304654 2.586662 2.312344 2.341770 2.260266 2.257312 2.314765 2.397828 2.703646 2.551201 2.535168 2.711537 2.636317 2.738305 2.841833 2.799066 2.780341 2.836075 2.998971 3.058271 2.892196 3.018597 2.948995 2.854743 2.911230 3.053725 2.937563 3.088077 3.067820 3.134418 2.971025 2.849365 2.781076 2.609317 2.727094 2.753987 2.688589 2.778097 2.847732 2.678171 2.687414 2.733348 2.645783 2.684882 2.851305 2.693961 2.624958 2.620482 2.786361 2.698605 2.668620 2.687378 2.752314 2.786828 3.086879 2.906730 2.797694 2.772996 2.785796 2.814073 3.009614 2.885173 2.884369 2.825933 3.303789 3.237904 3.405318 3.553778 4.785689 5.099412 5.038590 11.477371 11.499968 11.494172 11.501289 11.495198 11.507645 25.473271 25.492380 57.415208 57.414803 57.415418 57.414758 57.396361 57.395547 57.390886 57.388857 57.379761 57.377672 57.373995 57.379295 80.073123 80.072290 80.074834 80.073875 105.851252 105.847011 105.843836 431.442711 431.495576 1.595450206138D+03 PT15755.700S 2017-04-14T04:41:14.000+02:00 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 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|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74214 1.22748 0.95198 1.02875 1.02872 0.11519 1.82829 1.83346 1.83399 0.16644 0.16457 0.16452 0.53935 0.60733 0.60904 0.31127 0.26655 0.19474 0.74213 1.22749 0.95192 1.02872 1.03191 0.09352 1.82913 1.83265 1.83400 0.16626 0.16488 0.16446 0.54637 0.59684 0.61164 0.31469 0.26769 0.20698 1.13211 0.85966 0.89985 0.98529 1.02954 1.22219 1.28251 0.34739 0.51737 0.53942 1.13249 0.85922 0.94632 1.00126 1.18313 1.12126 1.09781 0.46810 0.42089 0.38321 1.13248 0.85925 0.94275 1.00551 1.17759 1.11746 1.11080 0.46374 0.40719 0.39202 1.15919 0.83110 0.81236 0.82359 1.15388 1.00765 0.96482 0.46314 0.25826 0.19298 1.15914 0.83114 0.80717 0.82883 0.98043 1.11128 1.04830 0.23645 0.38977 0.32704 1.15915 0.83112 0.80993 0.82305 0.98394 1.05739 1.09434 0.25653 0.33258 0.32681 1.15913 0.83114 0.80662 0.83154 0.97731 1.13941 1.02686 0.23803 0.39511 0.29947 1.17432 0.81420 0.73492 0.51984 0.90099 0.86312 0.84332 0.03492 0.03709 0.12677 1.17433 0.81420 0.73652 0.51199 0.83234 0.84936 0.92111 0.09299 0.02419 0.08755 1.17433 0.81420 0.73636 0.51134 0.94537 0.85717 0.80189 0.16204 -0.00590 0.03440 1.17434 0.81419 0.73681 0.51056 0.83193 0.85029 0.91813 0.09067 0.03811 0.08845 1.17422 0.81431 0.72728 0.67580 0.91751 0.89363 0.91804 0.19626 0.16049 0.20603 1.17423 0.81426 0.72813 0.67137 0.87997 0.92216 0.91990 0.14391 0.21604 0.20542 1.17424 0.81426 0.72838 0.67019 0.91473 0.92988 0.87627 0.19961 0.23133 0.13514 1.17422 0.81430 0.72708 0.67663 0.91980 0.87178 0.93739 0.20890 0.12686 0.23276 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1.83021 1.83143 0.16607 0.16549 0.16477 0.53875 0.56335 0.58429 0.28991 0.28733 0.18338 1.13253 0.85929 0.93684 0.98083 0.99957 1.12770 1.25039 0.37774 0.51384 0.52428 1.13266 0.85914 0.95591 1.01273 1.17493 1.13862 1.01301 0.49336 0.47419 0.38991 1.13266 0.85914 0.95595 1.01221 1.16759 1.12075 1.03840 0.48685 0.46626 0.40425 1.15922 0.83122 0.80661 0.82584 1.07925 1.05771 0.95797 0.42512 0.38244 0.21593 1.15929 0.83109 0.81057 0.85426 0.99361 1.09743 0.98231 0.29067 0.41221 0.33072 1.15922 0.83122 0.80657 0.82563 1.04161 1.09975 0.95392 0.38093 0.43451 0.20773 1.15929 0.83109 0.81061 0.85337 1.02294 1.09084 0.95984 0.33049 0.39711 0.30592 1.17441 0.81421 0.73571 0.53037 0.88552 0.88486 0.79857 0.02216 0.05278 0.10549 1.17443 0.81420 0.73653 0.52922 0.82017 0.83932 0.90175 0.09829 0.03885 0.06251 1.17441 0.81421 0.73568 0.53059 0.89052 0.89817 0.78021 0.03163 0.05930 0.08921 1.17443 0.81420 0.73653 0.52958 0.84289 0.81415 0.90425 0.10575 0.02403 0.07018 1.17427 0.81434 0.72768 0.67805 0.91145 0.87456 0.91713 0.20620 0.14282 0.20426 1.17426 0.81432 0.72651 0.68651 0.86194 0.92435 0.91797 0.12603 0.22495 0.21749 1.17426 0.81430 0.72613 0.68882 0.91655 0.92597 0.86225 0.21643 0.22621 0.12865 1.17427 0.81434 0.72650 0.68452 0.91571 0.86791 0.92215 0.20053 0.13481 0.21973 1.17427 0.81434 0.72767 0.67827 0.91981 0.86640 0.91693 0.21996 0.12997 0.20372 1.17426 0.81431 0.72664 0.68574 0.85918 0.92672 0.91813 0.12121 0.22948 0.21670 1.17426 0.81430 0.72628 0.68771 0.91615 0.92654 0.86164 0.21609 0.22631 0.12745 1.17427 0.81434 0.72660 0.68417 0.91086 0.86652 0.92816 0.19427 0.13141 0.22933 0.51238 0.23704 0.51691 0.26598 0.51238 0.23761 0.51695 0.26573 0.48770 0.17939 0.46786 0.14267 0.48768 0.17934 0.46833 0.14325 0.50965 0.29287 0.50904 0.24730 0.50976 0.28089 0.50986 0.29192 0.50974 0.25523 0.50948 0.27486 0.50891 0.27504 0.51009 0.26136 0.50968 0.28055 0.50861 0.28039 0.50757 0.23848 0.51007 0.28739 0.50969 0.29296 0.50900 0.24722 0.50982 0.28053 0.50985 0.29221 0.50979 0.25497 0.50948 0.27550 0.50893 0.27549 0.51014 0.26192 0.50970 0.28092 0.50860 0.27996 0.50773 0.23983 0.51006 0.28699 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 53 P P O O O N N N N 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 H H 1.372038 1.371484 -0.703017 -0.644452 -0.644061 -0.741298 -0.762156 -0.741082 -0.761495 -0.004075 -0.015276 -0.003932 -0.015984 -0.650764 -0.674327 -0.679583 -0.660471 -0.651337 -0.672365 -0.676726 -0.659924 0.250585 0.217119 0.250014 0.217327 0.332907 0.389474 0.332975 0.388417 0.197483 0.243651 0.209347 0.198223 0.235032 0.215662 0.216055 0.228546 0.209774 0.210999 0.253952 0.202548 0.197350 0.243779 0.209649 0.197940 0.235244 0.215023 0.215578 0.227933 0.209388 0.211440 0.252438 0.202951 0.00000 6.96824996e-02 -9.12714052e-01 -5.11008428e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1771 -2.3199 -0.1299 2.3303 -125.7825 -139.9261 -150.5886 0.8432 1.9024 0.8533 12.9832 -1.1604 -11.8228 0.8432 1.9024 0.8533 -11.8978 14.9928 10.2991 -10.8765 -11.3601 -0.4117 -1.7764 -15.8345 10.1763 28.0060 -6142.1589 -3277.6147 -2521.5742 -146.3328 471.0804 -101.1189 6.7512 428.7824 14.9985 -1465.5440 -1422.6967 -935.2402 8.7121 166.6330 -40.6978 0 -1602.3245979 4.526E-9 1.386E-5 9.6527037,-0.8627104,-8.7899934,0.6268894,1.4143984,0.634373 C01 [X(C12H32N4O3P2)] 0.0696825 -0.9127141 -0.0511008 @ -0.000040153 0.000031981 0.000029634 -0.000033331 0.000049080 0.000052964 0.000020394 -0.000044659 -0.000021518 0.000007250 -0.000000571 0.000005963 -0.000005495 -0.000000504 0.000000355 0.000016183 -0.000016563 -0.000000667 -0.000003339 -0.000020530 -0.000015112 0.000043979 0.000055223 -0.000013318 -0.000004964 0.000001466 -0.000023609 -0.000002685 0.000002978 -0.000000986 -0.000008982 -0.000001151 -0.000005756 0.000016560 -0.000067077 -0.000026094 0.000006199 0.000002452 0.000007285 0.000004946 -0.000001595 -0.000001992 0.000000342 -0.000003733 0.000004311 -0.000002505 -0.000002987 -0.000000460 -0.000003497 -0.000001579 -0.000003522 0.000002507 0.000024946 0.000030742 0.000020748 -0.000002958 -0.000010191 -0.000005427 0.000003875 -0.000000809 -0.000001736 -0.000000327 0.000000528 0.000002583 -0.000001466 0.000002695 -0.000003103 -0.000002339 0.000000290 0.000001646 -0.000004209 -0.000010808 -0.000000403 0.000003097 0.000001487 -0.000002421 0.000003055 0.000001636 0.000004148 0.000011980 0.000005263 -0.000020226 -0.000017256 0.000022101 0.000007197 -0.000000874 -0.000001457 0.000002910 -0.000002542 0.000001722 0.000001914 -0.000000406 0.000001002 0.000002527 -0.000000859 0.000001575 0.000003036 -0.000004035 0.000001335 0.000001862 -0.000003276 0.000000901 0.000002884 -0.000002757 0.000001891 -0.000002164 -0.000003185 -0.000000157 -0.000000326 -0.000004634 0.000000874 -0.000002841 -0.000004231 0.000001130 -0.000002644 -0.000002043 -0.000000227 -0.000001567 0.000000224 -0.000000666 -0.000002932 -0.000002978 -0.000000324 0.000001049 0.000000682 -0.000003077 0.000007064 -0.000006639 -0.000015423 0.000004767 -0.000000280 -0.000005046 -0.000015725 0.000002816 -0.000000283 -0.000008585 0.000004274 -0.000001231 0.000003892 0.000009494 -0.000004104 -0.000001630 0.000004200 -0.000001075 0.000000618 0.000003589 -0.000000152 -0.000001485 0.000003872 -0.000002701 -0.000003433 0.000002304 -0.000002005 -0.000003079 0.000002234 -0.000000726 -0.000002527 0.000004422 -0.000002191 310.1009219999998 AuxInfo=1/0/N:14,15,16,17,18,19,20,21,10,11,12,13,6,7,8,9,4,5,3,1,2/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(20,21)/CRV:17.1,18.1,20.4,21.4/rA:53P4P4OO1O1NNNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s1;s1;s2;s2;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s10;s11;s12;s13;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000005420 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C12H32N4O3P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.1009219999998 0 1 AuxInfo=1/0/N:14,15,16,17,18,19,20,21,10,11,12,13,6,7,8,9,4,5,3,1,2/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(20,21)/CRV:17.1,18.1,20.4,21.4/rA:53P4P4OO1O1NNNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s1;s1;s2;s2;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s10;s11;s12;s13;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1733.inp" -scrdir="/scratch/" chk=000005420-Freq.chk nprocshared=8 mem=21GB #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 000005420 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 31 31 16 16 16 14 14 14 14 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 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1 1 0 0 0 2 2 2 2 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 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 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| 0.000340 0.000076 0.085855 0.023800 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.611708e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2315.4442812715 290 656 290 93 93 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 53 53 53 1.00e+00 60 F C12H32N4O3P2 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 0 310.1009219999998 AuxInfo=1/0/N:14,15,16,17,18,19,20,21,10,11,12,13,6,7,8,9,4,5,3,1,2/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(20,21)/CRV:17.1,18.1,20.4,21.4/rA:53P4P4OO1O1NNNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s1;s1;s2;s2;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s10;s11;s12;s13;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2727381 0.1620309 0.1473001 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= 19701 NPrTT= 94930 LenC2= 17049 LenP2D= 49125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.94D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 277 278 278 278 278 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1601.33560316111 -1600.97427017048 0.361332990625 -1601.57762900280 -0.603358832316 -1600.25020094232 1.327428060476 -1602.28435317347 -2.034152231147 -1602.31908751771 -0.034734344238 -1602.32440604904 -0.005318531335 -1602.32453387061 -0.000127821570 -1602.32459204586 -0.000058175247 -1602.32459848818 -0.000006442314 -1602.32461519123 -0.000016703050 -1602.32461478474 0.000000406483 -1602.32461567688 -0.000000892140 -1602.32461671118 -0.000001034297 -1602.32461677421 -0.000000063033 -1602.32461677811 -0.000000003901 -1602.32461677852 -0.000000000403 -1602.32461677859 -0.000000000069 -1602.32461677864 -0.000000000058 -1602.32461678 19 1.595450273799e+03 -8.398662058136e+03 2.885442886287e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902826554. IVT= 275504 IEndB= 275504 NGot= 2818572288 MDV= 1928066675 LenX= 1928066675 LenY= 1927982134 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= 42195 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 2818571464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902566453. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 2.51D+02 6.09D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 9.66D+01 2.03D+00. 159 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 1.85D-01 7.25D-02. 159 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 4.79D-05 6.47D-04. 72 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 3.24D-09 3.69D-06. 6 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 2.06D-13 5.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 714 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.220 0.053 212.591 1.078 0.042 204.482 364.412 0.116 329.696 -3.505 -0.147 367.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4516.700S 2017-04-14T04:50:52.000+02:00 -76.49017 -76.48983 -18.77506 -18.72545 -18.72520 -14.01093 -14.01077 -13.99516 -13.99458 -9.94160 -9.94144 -9.93779 -9.93732 -9.88902 -9.88880 -9.88307 -9.88276 -9.88264 -9.88246 -9.87370 -9.87302 -6.45960 -6.45926 -4.67677 -4.67643 -4.67529 -4.67501 -4.67495 -4.67466 -0.93880 -0.88544 -0.85562 -0.82833 -0.82500 -0.81376 -0.81163 -0.70344 -0.69777 -0.68127 -0.68067 -0.61933 -0.61920 -0.61202 -0.61169 -0.57842 -0.55275 -0.53765 -0.53313 -0.52767 -0.52567 -0.46296 -0.46093 -0.45891 -0.42413 -0.42228 -0.41606 -0.41136 -0.39746 -0.39017 -0.38847 -0.38550 -0.37134 -0.37098 -0.36607 -0.36150 -0.35905 -0.34857 -0.34168 -0.34136 -0.33553 -0.33501 -0.33276 -0.33203 -0.32995 -0.32683 -0.30954 -0.30725 -0.30285 -0.29960 -0.29924 -0.29650 -0.29362 -0.29289 -0.29150 -0.27131 -0.25166 -0.23708 -0.23189 -0.22838 -0.21260 -0.21082 -0.19899 -0.19721 -0.03471 0.01299 0.01623 0.04852 0.05043 0.06313 0.06470 0.08471 0.08981 0.10271 0.10366 0.10727 0.10853 0.11427 0.11461 0.11730 0.12048 0.12104 0.12186 0.12617 0.12787 0.13568 0.14038 0.14121 0.14712 0.14985 0.15124 0.15543 0.16253 0.16584 0.17147 0.17762 0.17920 0.18430 0.18512 0.18703 0.18758 0.19194 0.19226 0.19437 0.19474 0.19698 0.19963 0.20017 0.20463 0.20770 0.21466 0.21887 0.21914 0.22355 0.22718 0.22778 0.25802 0.26732 0.27374 0.27699 0.27940 0.28412 0.28535 0.29098 0.29149 0.29274 0.29367 0.31808 0.31946 0.32824 0.32991 0.33132 0.33335 0.33712 0.33727 0.34868 0.35087 0.36080 0.36131 0.36621 0.38178 0.38504 0.39315 0.39762 0.41302 0.42112 0.43733 0.44012 0.44239 0.44764 0.46547 0.46639 0.47572 0.48800 0.50759 0.53487 0.55067 0.58576 0.59620 0.60142 0.60299 0.62262 0.63251 0.65053 0.65882 0.68031 0.69426 0.71686 0.72519 0.73025 0.74788 0.75756 0.79154 0.80366 0.84202 0.84472 0.85158 0.86318 0.86941 0.87465 0.89360 0.89960 0.90078 0.91137 0.92518 0.93923 0.95693 0.95917 0.96849 0.98025 0.98129 0.98316 1.01871 1.02281 1.04201 1.04610 1.05191 1.05390 1.06446 1.06649 1.06824 1.08248 1.08744 1.09181 1.10057 1.10321 1.11021 1.11096 1.12329 1.12458 1.12643 1.12779 1.13834 1.14592 1.15066 1.20083 1.23119 1.23383 1.24264 1.24625 1.26813 1.27059 1.28541 1.30964 1.34752 1.35360 1.38805 1.41292 1.46129 1.51484 1.68030 1.69548 4.67738 4.69287 4.74260 4.76853 4.77934 4.79993 6.25985 6.29464 22.49789 22.50442 22.50682 22.51103 22.62621 22.62661 22.63422 22.63607 22.63973 22.64148 22.64462 22.65131 31.46152 31.47594 31.48347 31.51290 41.47505 41.52946 41.55374 166.61660 166.66401 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 53 P P O O O N N N N 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 H H 1.372306 1.371366 -0.702815 -0.644572 -0.644102 -0.741452 -0.762297 -0.741105 -0.761569 -0.004160 -0.015158 -0.004018 -0.015794 -0.650676 -0.674268 -0.679607 -0.660431 -0.651348 -0.672241 -0.676780 -0.659937 0.250629 0.217074 0.250056 0.217300 0.332936 0.389470 0.333001 0.388426 0.197452 0.243645 0.209326 0.198209 0.235015 0.215646 0.216061 0.228541 0.209769 0.211008 0.253904 0.202542 0.197341 0.243792 0.209656 0.197902 0.235225 0.214995 0.215591 0.227931 0.209395 0.211447 0.252410 0.202965 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 P P O O O N N N N C C C C C C C C C C C C 1.372306 1.371366 -0.702815 -0.644572 -0.644102 -0.408516 -0.372827 -0.408104 -0.373144 0.246469 0.201916 0.246037 0.201507 -0.000253 -0.025398 -0.025237 0.007023 -0.000559 -0.024119 -0.023863 0.006886 0.00000 -8.27758476e-03 -9.16359490e-01 -3.69990453e-03 2.50219836e+02 5.25646034e-02 2.12590687e+02 1.07796566e+00 4.19615711e-02 2.04482487e+02 -5.4623 -0.6524 0.0007 0.0016 0.0018 4.0267 17.2580 20.5771 27.1431 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0546 20.3479 26.9327 35.5239 38.9795 45.5074 50.0736 53.6258 56.4034 61.5911 95.2198 122.3261 123.2047 145.6833 147.1800 173.2783 176.6027 203.1419 203.9874 213.0636 213.4456 217.0161 236.6212 238.4285 238.9985 243.3971 261.5473 269.3207 295.2873 318.0227 329.6520 341.1676 368.4835 375.5454 377.1108 387.9025 397.2372 419.0442 421.6023 439.6058 444.2782 457.8504 461.2650 494.3093 506.1989 510.3785 523.7807 611.8138 651.6971 670.5677 679.4404 766.5632 773.8827 816.9682 828.9814 848.7659 855.0889 884.9443 896.7218 919.4543 921.0293 924.2919 924.9060 937.8336 938.5284 939.3803 939.7403 963.9934 969.7365 1010.6186 1012.0455 1037.0032 1044.5944 1140.6917 1141.6103 1142.3865 1142.4959 1146.5972 1147.7952 1151.6465 1158.3347 1169.3113 1171.0206 1176.0535 1176.5365 1297.1220 1299.3396 1314.6652 1315.6136 1323.1878 1324.0613 1325.6366 1326.6840 1376.2950 1377.2218 1378.1565 1378.6797 1392.3477 1393.3360 1395.5408 1396.9429 1404.0208 1405.6081 1457.3033 1458.6914 1461.4680 1461.9174 1462.4744 1462.6472 1464.4035 1464.8437 1466.2980 1468.7833 1477.1155 1477.3185 1481.8843 1482.7763 1484.6474 1487.2806 1488.4887 1488.9213 2973.8372 2974.4172 2974.4916 2974.5501 2977.8019 2978.0038 2981.2487 2981.3656 2991.8568 2993.1197 3018.1207 3018.8058 3067.1810 3067.3932 3071.4145 3071.8393 3078.1921 3078.3050 3080.2158 3080.7311 3083.8806 3084.0808 3088.9149 3089.8322 3093.6820 3093.9546 3096.0716 3096.8948 3302.1033 3312.2183 3533.4560 3533.9530 3.6912 2.8792 2.7351 3.1819 3.3904 3.4693 4.0655 2.6430 2.6725 3.9252 4.7843 5.1776 4.6706 4.1134 4.9556 4.0759 5.0082 1.0355 1.0330 4.5620 1.0372 1.0288 1.2900 1.5795 1.1124 1.2123 1.9832 2.7971 2.4625 2.8889 3.6738 2.7693 4.0746 2.7373 3.0228 2.7495 2.6465 2.4665 2.0192 4.9772 2.6274 2.9657 3.3984 3.5548 3.2127 1.9563 1.8008 7.2598 2.5735 1.7902 3.5105 2.3860 2.3988 1.9400 1.8818 3.0217 2.9911 2.8450 2.4559 1.2567 1.2538 1.2503 1.2441 1.3738 1.3814 1.3878 1.3914 2.7747 3.1352 3.0268 2.6911 3.8075 5.4293 2.1464 2.1773 2.1893 2.1413 2.2511 2.2852 2.2355 2.2005 1.9715 1.9793 1.9950 2.0324 1.2600 1.2566 1.4223 1.4179 1.3757 1.3700 1.2209 1.2256 1.2205 1.2193 1.2165 1.2177 1.2383 1.2337 1.2163 1.2168 1.2284 1.2294 1.0943 1.0910 1.0460 1.0462 1.0466 1.0471 1.0516 1.0514 1.0516 1.0510 1.0554 1.0553 1.0534 1.0542 1.0813 1.0620 1.0995 1.0613 1.0352 1.0352 1.0361 1.0361 1.0375 1.0374 1.0366 1.0365 1.0844 1.0846 1.0850 1.0851 1.0987 1.0988 1.1000 1.1000 1.0979 1.0979 1.0992 1.0991 1.1008 1.1009 1.1005 1.1005 1.1002 1.1002 1.1002 1.1002 1.0783 1.0787 1.0758 1.0758 0.0006 0.0007 0.0012 0.0024 0.0030 0.0042 0.0060 0.0045 0.0050 0.0088 0.0256 0.0456 0.0418 0.0514 0.0632 0.0721 0.0920 0.0252 0.0253 0.1220 0.0278 0.0285 0.0426 0.0529 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17.8236 18.6703 1.9994 0.2346 0.1638 4.2786 0.0942 0.2347 2.5926 8.9017 0.1375 1.1331 9.4609 6.8188 0.9839 0.1423 0.3593 1.7307 22.2248 1.0752 26.9405 28.4876 9.4664 1.4870 0.4825 1.0678 7.8773 17.6121 8.6115 14.0766 11.6487 50.4563 223.7146 79.5305 352.8046 3.6599 482.8345 50.7201 1.2649 20.6219 24.8429 2.9427 10.0923 64.6650 122.5717 6.7195 4.9390 3.6542 3.8383 0.6670 0.9507 1.5908 2.6474 48.8709 22.3098 75.8130 82.6682 182.2968 122.2549 45.2449 6.8363 47.6088 7.7393 88.9561 107.0010 98.7475 35.7557 77.4268 112.9045 22.3513 1.3893 17.2000 18.5905 4.7126 3.7671 2.8812 3.0022 2.6801 5.3199 23.9803 18.7636 34.7657 9.7306 33.6159 46.0287 16.9826 34.3655 20.3300 26.3080 63.9216 27.3062 1.8658 2.9466 8.0593 5.7676 9.9311 1.9199 3.1684 2.9414 20.2918 7.5266 19.4793 0.6817 18.8792 120.1887 1.9536 6.5606 9.6892 35.7201 24.2707 12.1055 33.6563 39.9083 44.3546 8.3773 17.3341 16.4680 0.0981 0.1137 2.6792 2.2068 5.1746 3.0281 74.6834 67.9365 146.6696 12.6340 16.0245 26.6708 29.3624 22.5335 23.8694 48.7805 36.5019 40.5120 41.2988 282.9768 32.2197 17.2775 15 15 8 8 8 7 7 7 7 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 1 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.04 0.03 0.01 0.03 -0.03 0.01 0.01 -0.02 0.01 -0.04 0.03 0.00 0.01 0.02 -0.01 -0.04 -0.03 0.03 0.08 -0.04 0.04 -0.08 0.08 -0.02 0.07 0.05 -0.04 -0.08 -0.08 0.06 0.08 -0.11 0.03 0.10 -0.04 0.04 -0.14 0.08 0.08 -0.05 0.13 -0.08 0.05 0.08 -0.03 0.13 0.06 -0.04 -0.16 -0.08 -0.08 -0.05 -0.14 0.02 0.11 -0.01 0.03 -0.10 0.07 0.01 0.08 0.02 -0.03 -0.10 -0.06 0.00 -0.03 -0.04 0.01 -0.01 0.02 0.00 -0.02 0.04 0.00 -0.01 -0.02 0.07 0.05 -0.14 0.06 0.06 -0.11 0.08 0.13 -0.12 0.04 0.07 -0.07 0.01 0.11 0.01 0.05 0.16 -0.06 0.04 -0.13 0.09 0.00 -0.17 0.05 0.06 -0.18 0.11 0.10 -0.03 0.14 0.09 0.00 0.12 0.11 -0.08 0.16 -0.11 0.04 0.10 -0.07 0.01 0.07 -0.09 0.09 0.09 -0.06 0.11 0.08 0.01 0.14 0.03 -0.04 0.18 0.08 -0.05 -0.14 -0.09 -0.01 -0.18 -0.04 -0.06 -0.19 -0.12 -0.10 -0.03 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