Gaussian 09 GINC-KIMIK2019 CBGUSER 000211663 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 344.36809999999974 0 1 AuxInfo=1/0/N:11,13,24,25,20,21,22,23,16,17,18,19,8,10,6,9,5,7,14,15,12,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,24.1/rA:51SS1NNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4;s5;s1s3;s7;s5;s1s2s4;s7;s8;s10;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1151.inp" -scrdir="/scratch/" chk=000211663.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000211663 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 32 32 14 14 12 12 12 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 31.9720718 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R53 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 9 12 12 5 6 9 6 7 12 8 11 26 27 28 10 13 29 14 30 31 32 33 15 34 35 36 37 38 39 40 41 16 17 18 19 20 42 21 43 22 44 23 45 24 46 24 47 25 48 25 49 50 51 1.8427 1.7847 1.6398 1.5041 1.5031 1.4678 1.4917 1.5052 1.3564 1.5496 1.5327 1.126 1.1221 1.1209 1.5441 1.5303 1.1299 1.5029 1.1079 1.1108 1.1087 1.1187 1.5048 1.1111 1.1098 1.0975 1.0935 1.099 1.0973 1.1003 1.0937 1.4033 1.4042 1.4038 1.4024 1.3976 1.0876 1.397 1.0877 1.3969 1.0882 1.3977 1.0907 1.3982 1.089 1.3987 1.0891 1.399 1.089 1.398 1.0885 1.0878 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 6 6 6 7 3 3 3 8 8 11 3 3 3 4 4 27 4 4 4 10 10 13 5 5 5 14 14 30 1 1 1 3 3 32 7 7 7 15 15 34 5 5 5 36 36 37 1 1 2 7 7 7 39 39 40 8 8 16 10 10 18 14 14 20 14 14 21 15 15 22 15 15 23 16 16 24 17 17 24 18 18 25 19 19 25 20 20 21 22 22 23 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 13 13 13 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 22 22 22 23 23 23 24 24 24 25 25 25 12 6 9 9 7 12 12 8 11 26 11 26 26 4 27 28 27 28 28 10 13 29 13 29 29 14 30 31 30 31 31 3 32 33 32 33 33 15 34 35 34 35 35 36 37 38 37 38 38 2 4 4 39 40 41 40 41 41 16 17 17 18 19 19 20 42 42 21 43 43 22 44 44 23 45 45 24 46 46 24 47 47 25 48 48 25 49 49 21 50 50 23 51 51 97.7349 112.8369 113.9522 113.9269 117.8545 120.6573 121.4546 114.4687 109.1337 105.4574 111.1217 108.3204 108.0032 114.7656 111.6858 105.6685 107.4717 108.7395 108.3205 110.6301 109.6275 107.8285 111.4984 108.3747 108.7826 111.0446 110.4598 110.2908 110.7098 109.7212 104.4215 112.2877 107.5921 107.9322 113.3045 107.8257 107.682 112.2284 108.6669 110.6848 109.5314 110.5724 104.8738 111.2018 113.0674 110.1147 107.9312 107.3704 106.9009 119.6573 114.0347 126.2982 110.7978 110.921 113.3249 106.5412 107.4234 107.5185 120.4511 120.0243 119.5246 120.1399 120.2149 119.6433 120.104 120.0949 119.8009 120.1082 120.0956 119.7951 120.0396 120.2181 119.7404 120.0541 120.0462 119.8952 120.2625 119.8138 119.9236 120.254 119.8295 119.9164 120.2412 119.8098 119.9487 120.246 119.8005 119.9534 119.7466 120.1416 120.1116 119.775 120.0562 120.1685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 12 12 12 9 9 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 7 7 7 12 12 12 6 6 6 12 12 12 6 6 7 7 3 3 3 11 11 11 26 26 26 3 3 3 8 8 8 26 26 26 4 4 4 13 13 13 29 29 29 4 4 4 10 10 10 29 29 29 5 5 30 30 31 31 7 7 34 34 35 35 8 8 17 17 8 8 16 16 10 10 19 19 10 10 18 18 14 14 42 42 14 14 43 43 15 15 44 44 15 15 45 45 16 16 46 46 17 17 47 47 18 18 48 48 19 19 49 49 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 12 12 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 3 32 33 2 4 8 11 26 8 11 26 4 27 28 4 27 28 1 32 33 1 32 33 3 27 28 3 27 28 10 13 29 10 13 29 1 2 1 2 14 30 31 14 30 31 14 30 31 36 37 38 36 37 38 36 37 38 15 34 35 15 34 35 15 34 35 39 40 41 39 40 41 39 40 41 16 17 16 17 16 17 18 19 18 19 18 19 20 42 20 42 21 43 21 43 22 44 22 44 23 45 23 45 24 46 24 46 24 47 24 47 25 48 25 48 25 49 25 49 21 50 21 50 20 50 20 50 23 51 23 51 22 51 22 51 -60.3829 174.2722 58.3269 -143.7386 37.3314 -62.0769 63.1587 178.9667 69.8828 -164.8817 -49.0737 163.5436 40.9088 -76.6637 31.5715 -91.0634 151.3641 -103.4886 18.6669 137.739 27.942 150.0975 -90.8304 121.6578 -113.464 3.5857 -60.4209 64.4573 -178.4931 -56.6762 66.691 -175.0291 125.42 -111.2128 7.0671 15.6559 -163.1904 -166.4986 14.6551 -165.8428 70.9296 -43.9902 69.9736 -53.2541 -168.1739 -48.5115 -171.7392 73.341 47.382 -74.2272 166.2696 174.54 52.9309 -66.5724 -66.7838 171.607 52.1037 -66.6815 172.0343 57.3783 171.0395 49.7553 -64.9007 51.3381 -69.946 175.398 172.1579 54.0429 -67.0062 -64.9877 176.8973 55.8481 54.4721 -63.6429 175.3079 -99.6145 80.3294 23.4695 -156.5867 138.2013 -41.8548 -71.3312 109.1767 49.4555 -130.0366 164.5465 -14.9456 179.9676 -0.1898 0.0235 179.8661 -179.9223 0.4352 0.0221 -179.6204 -179.4887 1.0242 0.0063 -179.4807 179.2836 -1.4788 -0.211 179.0265 -0.0858 179.8304 -179.9289 -0.0126 -0.0057 -179.8737 179.6378 -0.2301 0.2287 -179.5538 179.7182 -0.0643 0.182 -179.7854 -179.0567 0.9759 0.102 179.9506 -179.8142 0.0345 -0.0562 -179.9048 179.8116 -0.037 -0.2582 179.9405 179.524 -0.2773 0.0526 179.8536 -179.9801 -0.1791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 292 306 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 51 51 51 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= 22155 NPrTT= 109412 LenC2= 18644 LenP2D= 56351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 9.48D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00267 0.00334 0.00348 0.00430 0.00463 0.00582 0.00680 0.00856 0.01276 0.01429 0.01501 0.01576 0.01732 0.01875 0.02041 0.02054 0.02078 0.02084 0.02085 0.02104 0.02106 0.02109 0.02111 0.02113 0.02114 0.02117 0.02118 0.02119 0.02120 0.02140 0.03709 0.03930 0.04031 0.04246 0.04429 0.04869 0.05045 0.05296 0.05311 0.05441 0.05485 0.05503 0.05647 0.05693 0.05722 0.05851 0.06166 0.06313 0.06825 0.09192 0.09277 0.09735 0.10214 0.11228 0.12178 0.12793 0.13034 0.14495 0.15726 0.15968 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16013 0.16016 0.16025 0.16109 0.16328 0.17105 0.17656 0.18479 0.18994 0.19934 0.20471 0.21913 0.21998 0.22002 0.22019 0.22104 0.22212 0.22315 0.23460 0.23537 0.23832 0.24288 0.25029 0.25455 0.26445 0.27622 0.27821 0.29271 0.29529 0.30278 0.30696 0.30863 0.31079 0.31292 0.31474 0.31566 0.31772 0.32112 0.32444 0.32493 0.32559 0.32733 0.32816 0.33378 0.33473 0.33691 0.33706 0.33849 0.34013 0.34133 0.34382 0.34595 0.34782 0.34921 0.34929 0.34953 0.35002 0.35038 0.35072 0.35077 0.35090 0.35146 0.38224 0.41388 0.41603 0.41625 0.41648 0.42118 0.45192 0.45298 0.45503 0.45734 0.45877 0.45938 0.46086 0.47405 0.53668 RFO step: Lambda=-5.68999599D-08. 1 2 0.00096188 0.00000052 0.00000014 0.00000002 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 R53 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 D128 D129 D130 D131 D132 D133 D134 D135 3.74711 3.47889 3.21838 2.83172 2.81866 2.72447 2.79274 2.83326 2.62560 2.97327 2.91415 2.09422 2.10370 2.07927 2.93956 2.92079 2.08872 2.87449 2.09036 2.09159 2.08029 2.07759 2.87834 2.09411 2.09170 2.08656 2.09054 2.08411 2.08817 2.08530 2.09073 2.68098 2.68462 2.68268 2.67853 2.67151 2.07352 2.66888 2.07495 2.66770 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1.89918 1.88099 1.95489 1.91395 1.89108 1.91636 1.91995 1.86531 1.97597 1.85938 1.76756 1.95982 1.95245 1.93811 1.98988 1.84911 1.92365 1.91778 1.92242 1.85493 1.92661 1.95355 1.91796 1.89568 1.89544 1.87294 2.10453 1.97827 2.20019 1.91922 1.92014 1.95856 1.88708 1.87725 1.89974 2.11882 2.10030 2.06393 2.09897 2.11611 2.06810 2.11171 2.08290 2.08855 2.11167 2.08569 2.08571 2.11028 2.08837 2.08453 2.10824 2.08157 2.09329 2.09703 2.09175 2.09439 2.09702 2.09242 2.09373 2.09664 2.09213 2.09442 2.09776 2.09084 2.09458 2.08500 2.09933 2.09883 2.08535 2.09821 2.09962 -1.10789 3.01273 0.98505 -2.59779 0.52391 -1.15920 1.06360 3.08029 1.17907 -2.88132 -0.86462 2.92316 0.83425 -1.23954 0.54331 -1.54560 2.66379 -1.76938 0.33717 2.53003 0.59218 2.69873 -1.39159 2.13843 -2.03592 0.00631 -1.25618 0.85265 2.89488 -1.07712 1.13470 -3.12522 2.31958 -1.75179 0.27148 0.46473 -2.69804 -2.93595 0.18447 -2.90599 1.24500 -0.78505 1.16772 -0.96448 -2.99452 -0.88204 -3.01424 1.23890 0.89223 -1.22158 2.98240 -3.14065 1.02873 -1.05048 -1.09664 3.07274 0.99352 -1.14141 3.03060 1.03085 2.94449 0.83332 -1.16642 0.85932 -1.25185 3.03159 3.03540 0.95879 -1.15907 -1.04670 -3.12331 1.04202 1.04898 -1.02763 3.13770 -1.85552 1.26773 0.27529 -2.88464 2.32340 -0.83653 -1.20182 1.94332 0.87067 -2.26737 2.90844 -0.22961 3.12061 -0.02821 -0.00302 3.13135 -3.12031 0.03766 0.00352 -3.12170 -3.13951 0.00052 -0.00137 3.13866 3.13731 -0.01920 -0.00079 3.12588 -0.00079 3.13618 -3.13513 0.00184 -0.00022 -3.13491 3.12500 -0.00969 0.00288 -3.13985 -3.13715 0.00330 0.00147 -3.13876 -3.12511 0.01786 0.00414 3.13866 -3.13282 0.00169 -0.00364 -3.13816 3.13104 -0.00348 -0.00218 3.13911 3.14055 -0.00134 0.00003 -3.14126 3.14025 -0.00104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000010 0.004857 0.000962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.178898e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 9 12 12 5 6 9 6 7 12 8 11 26 27 28 10 13 29 14 30 31 32 33 15 34 35 36 37 38 39 40 41 16 17 18 19 20 42 21 43 22 44 23 45 24 46 24 47 25 48 25 49 50 51 1.9829 1.841 1.7031 1.4985 1.4916 1.4417 1.4779 1.4993 1.3894 1.5734 1.5421 1.1082 1.1132 1.1003 1.5555 1.5456 1.1053 1.5211 1.1062 1.1068 1.1008 1.0994 1.5232 1.1082 1.1069 1.1042 1.1063 1.1029 1.105 1.1035 1.1064 1.4187 1.4206 1.4196 1.4174 1.4137 1.0973 1.4123 1.098 1.4117 1.0975 1.4145 1.097 1.4138 1.096 1.4147 1.096 1.4147 1.0958 1.4135 1.0961 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 6 6 6 7 3 3 3 8 8 11 3 3 3 4 4 27 4 4 4 10 10 13 5 5 5 14 14 30 1 1 1 3 3 32 7 7 7 15 15 34 5 5 5 36 36 37 1 1 2 7 7 7 39 39 40 8 8 16 10 10 18 14 14 20 14 14 21 15 15 22 15 15 23 16 16 24 17 17 24 18 18 25 19 19 25 20 20 21 22 22 23 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 13 13 13 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 22 22 22 23 23 23 24 24 24 25 25 25 12 6 9 9 7 12 12 8 11 26 11 26 26 4 27 28 27 28 28 10 13 29 13 29 29 14 30 31 30 31 31 3 32 33 32 33 33 15 34 35 34 35 35 36 37 38 37 38 38 2 4 4 39 40 41 40 41 41 16 17 17 18 19 19 20 42 42 21 43 43 22 44 44 23 45 45 24 46 46 24 47 47 25 48 48 25 49 49 21 50 50 23 51 51 92.7489 114.8183 117.0373 111.7528 118.1383 119.717 120.5129 114.7043 110.3342 104.98 111.8289 106.9497 107.5047 113.4774 109.293 109.6815 107.2834 108.4854 108.4862 111.5757 111.1689 104.3799 112.687 108.8201 107.7722 112.0006 109.6637 108.3505 109.8004 110.0024 106.8804 113.2082 106.5312 101.2647 112.2937 111.872 111.0538 114.0151 105.9422 110.2161 109.8784 110.1474 106.2822 110.3824 111.9306 109.8931 108.617 108.6 107.3111 120.5815 113.3492 126.0582 109.9609 110.0169 112.2197 108.1247 107.556 108.8461 121.401 120.3367 118.2541 120.2616 121.2449 118.4932 120.9924 119.3409 119.6653 120.9903 119.5005 119.5025 120.9104 119.6548 119.4347 120.7932 119.2656 119.9357 120.1509 119.8484 120.0001 120.1498 119.8866 119.9624 120.1284 119.8699 120.0017 120.1929 119.7959 120.0111 119.4617 120.2824 120.2546 119.4817 120.219 120.2993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 12 12 12 9 9 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 7 7 7 12 12 12 6 6 6 12 12 12 6 6 7 7 3 3 3 11 11 11 26 26 26 3 3 3 8 8 8 26 26 26 4 4 4 13 13 13 29 29 29 4 4 4 10 10 10 29 29 29 5 5 30 30 31 31 7 7 34 34 35 35 8 8 17 17 8 8 16 16 10 10 19 19 10 10 18 18 14 14 42 42 14 14 43 43 15 15 44 44 15 15 45 45 16 16 46 46 17 17 47 47 18 18 48 48 19 19 49 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 12 12 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 3 32 33 2 4 8 11 26 8 11 26 4 27 28 4 27 28 1 32 33 1 32 33 3 27 28 3 27 28 10 13 29 10 13 29 1 2 1 2 14 30 31 14 30 31 14 30 31 36 37 38 36 37 38 36 37 38 15 34 35 15 34 35 15 34 35 39 40 41 39 40 41 39 40 41 16 17 16 17 16 17 18 19 18 19 18 19 20 42 20 42 21 43 21 43 22 44 22 44 23 45 23 45 24 46 24 46 24 47 24 47 25 48 25 48 25 49 25 49 21 50 21 50 20 50 20 50 23 51 23 51 22 51 22 -63.4883 172.6069 56.4257 -148.8241 30.0339 -66.4697 60.9021 176.447 67.5117 -165.1165 -49.5716 167.4908 47.8058 -71.0101 31.1259 -88.5591 152.625 -101.3823 19.308 144.9677 33.9349 154.6252 -79.7151 122.5124 -116.6639 0.3467 -71.9671 48.8566 165.8672 -61.7129 65.007 -179.0682 132.8863 -100.3937 15.531 26.6093 -154.6069 -168.2191 10.5648 -166.4758 71.3596 -44.9616 66.9175 -55.2471 -171.5684 -50.5218 -172.6864 70.9923 51.0911 -70.0214 170.8469 -179.9634 58.924 -60.2077 -62.858 176.0295 56.8978 -65.4458 173.5962 59.0192 168.6661 47.7082 -66.8688 49.1944 -71.7635 173.6595 173.9256 54.9418 -66.4031 -59.9672 -178.951 59.704 60.1101 -58.8737 179.7814 -106.2569 72.6828 15.8296 -165.2308 133.1838 -47.8766 -68.8515 111.358 49.889 -129.9015 166.6467 -13.1438 178.7896 -1.6267 -0.1715 179.4122 -178.7713 2.1669 0.2012 -178.8605 -179.8739 0.0373 -0.0777 179.8335 179.7483 -1.108 -0.0458 179.0979 -0.0464 179.6893 -179.6288 0.1069 -0.0131 -179.6165 179.0487 -0.5547 0.1642 -179.8987 -179.7472 0.1898 0.0833 -179.8359 -179.0548 1.0261 0.2374 179.8328 -179.4978 0.0976 -0.208 -179.8035 179.395 -0.2005 -0.1253 179.8563 179.9378 -0.0806 0.0029 -179.9787 179.9218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.36809999999974 AuxInfo=1/0/N:11,13,24,25,20,21,22,23,16,17,18,19,8,10,6,9,5,7,14,15,12,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,24.1/rA:51SS1NNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4;s5;s1s3;s7;s5;s1s2s4;s7;s8;s10;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3417973 0.0987674 0.0932663 -9.98029 -9.95431 -9.95257 -9.94808 -9.91588 -9.90970 -9.90841 -9.90691 -9.90654 -9.90508 -9.90491 -9.90450 -9.90320 -9.90057 -9.90039 -9.89960 -9.89924 -9.89633 -9.89431 -9.89203 -7.69206 -7.63092 -5.71479 -5.70971 -5.70159 -5.65376 -5.64763 -5.64132 -0.91218 -0.85231 -0.79048 -0.78579 -0.76041 -0.73187 -0.72463 -0.69172 -0.68666 -0.68297 -0.67665 -0.66144 -0.64352 -0.62568 -0.62346 -0.58457 -0.56215 -0.55424 -0.54800 -0.54191 -0.52663 -0.52474 -0.48677 -0.46868 -0.46676 -0.46206 -0.45159 -0.43735 -0.42588 -0.41789 -0.41189 -0.40993 -0.40453 -0.39909 -0.39758 -0.38617 -0.38526 -0.38057 -0.37366 -0.36836 -0.36578 -0.35531 -0.35180 -0.34726 -0.33909 -0.33742 -0.33461 -0.33202 -0.32298 -0.31534 -0.31286 -0.31098 -0.30779 -0.30315 -0.29917 -0.29512 -0.29328 -0.28569 -0.23258 -0.22820 -0.22728 -0.22030 -0.21642 -0.19414 -0.17973 -0.16813 -0.05311 -0.04031 -0.03812 -0.03552 -0.03168 0.01491 0.02884 0.05422 0.06236 0.07224 0.07935 0.08211 0.08376 0.09182 0.10031 0.10206 0.10564 0.10744 0.10802 0.11575 0.12068 0.12137 0.12658 0.13093 0.13552 0.13880 0.13885 0.14190 0.14218 0.14656 0.15020 0.15669 0.16216 0.16877 0.17087 0.17483 0.17963 0.18302 0.19029 0.19260 0.19870 0.20309 0.20942 0.21316 0.21504 0.22418 0.22995 0.23116 0.24374 0.24672 0.25317 0.25734 0.26343 0.27150 0.27471 0.28189 0.28467 0.28500 0.28783 0.29227 0.29830 0.30456 0.30855 0.31502 0.32091 0.32566 0.32753 0.33369 0.34077 0.34630 0.34881 0.35588 0.35749 0.36653 0.36858 0.37169 0.37355 0.37819 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0.00121 -0.00051 -0.00025 -0.00013 0.00014 0.00016 -0.00019 -0.00030 -0.00013 0.00006 -0.00012 -0.00014 0.00000 0.00106 0.00057 -0.00074 -0.00639 0.00149 -0.00069 0.00372 0.00034 0.00217 -0.00015 0.00018 0.00124 -0.00342 0.00018 -0.00913 0.00460 0.00115 -0.00159 -0.00219 -0.00279 -0.00948 -0.00278 0.00470 0.02019 0.03580 0.05268 0.00926 -0.02144 0.00440 0.00424 -0.02447 0.05173 -0.01626 0.01684 0.01608 -0.06749 0.01915 0.00575 0.00049 0.03197 0.00039 0.03827 0.05200 0.07345 0.07696 0.04232 -0.02664 0.05568 0.01349 -0.03925 0.01345 -0.02236 0.03291 0.00868 -0.01945 0.07677 -0.07968 -0.06052 -0.00017 -0.00191 -0.00152 -0.00049 -0.00432 -0.01068 0.00025 -0.00210 -0.00809 0.00121 -0.00090 -0.00394 0.00638 -0.03516 -0.02458 -0.00551 0.03729 -0.03060 0.09486 -0.32645 0.21123 0.14063 0.13156 0.17340 0.21446 0.15590 -0.02502 0.39966 -0.03165 0.29535 0.14186 -0.07218 -0.17616 0.04664 -0.07824 -0.41208 -0.42277 0.24476 0.42971 0.08762 -0.01546 0.15859 0.07732 -0.01961 -0.06026 -0.17241 -0.05091 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0.24856 -0.77548 0.67142 -1.46766 0.74830 -0.57648 0.29415 -0.99352 -0.75003 0.76404 0.68516 1.30872 -0.40659 -0.27338 -0.07393 2.26057 1.81125 -1.17179 0.05976 0.59739 -0.56613 0.07859 -0.39853 0.10985 -0.04161 -0.03423 -1.02403 -1.97080 -0.04619 0.02306 0.00459 -0.01332 -0.00749 0.00854 -0.02912 0.00648 -0.01887 -0.05878 -0.06731 0.00552 -0.03429 0.08322 -0.05841 0.00117 0.06074 -0.03361 -0.02572 0.03321 -0.00773 0.02918 0.01604 -0.01641 0.00311 0.00352 -0.07250 -0.00080 -0.00088 -0.03070 -0.00995 -0.00475 0.00077 -0.00396 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 2.3250 -2.2663 4.4355 5.4969 -157.8847 -167.3998 -169.8432 0.4749 -5.5859 20.1124 7.1579 -2.3572 -4.8006 0.4749 -5.5859 20.1124 71.4709 -135.6407 100.7724 31.0793 -63.7451 45.4033 46.3087 -55.6607 35.8629 -22.0776 -11362.9121 -2677.4594 -1951.3512 192.2013 122.4530 515.3916 205.1106 -154.9507 172.8509 -2503.4158 -2364.5955 -786.2543 300.6683 -76.3659 161.7707 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.36809999999974 AuxInfo=1/0/N:11,13,24,25,20,21,22,23,16,17,18,19,8,10,6,9,5,7,14,15,12,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,24.1/rA:51SS1NNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4;s5;s1s3;s7;s5;s1s2s4;s7;s8;s10;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3188357 0.0966746 0.0890042 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= 298 298 298 300 300 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 22155 NPrTT= 109412 LenC2= 18514 LenP2D= 55729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.04D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 295 296 297 297 297 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1719.60785263371 -1719.73780478575 -0.129952152047 -1719.97033563691 -0.232530851152 -1719.97145464109 -0.001119004182 -1719.99911785582 -0.027663214731 -1720.00244616594 -0.003328310122 -1720.00271674272 -0.000270576782 -1720.00274398834 -0.000027245615 -1720.00300546875 -0.000261480416 -1720.00301382471 -0.000008355959 -1720.00300896369 0.000004861017 -1720.00301633363 -0.000007369938 -1720.00301662946 -0.000000295830 -1720.00301663724 -0.000000007776 -1720.00301663738 -0.000000000136 -1720.00301663744 -0.000000000067 -1720.00301663747 -0.000000000029 -1720.00301664 17 1.713966471828e+03 -9.039772616122e+03 3.104607630744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 939524096 MDV= 939316339 LenX= 939316339 LenY= 939214774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.14742554e-01 -8.91633862e-01 1.74505631e+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 16 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016399854 0.009773929 -0.035406036 -0.033183604 0.026778339 -0.020766766 0.007917526 -0.001965257 -0.001547824 0.001307068 -0.017141439 0.024804898 -0.010060814 -0.007148383 0.001832924 -0.003185144 -0.002409815 0.010217803 -0.003863540 0.003844440 0.000092025 -0.001912931 0.008645841 -0.009709548 -0.012621352 -0.021232588 0.016310074 -0.000908557 -0.000530585 0.008325085 0.004694696 -0.008507074 0.003223659 0.011381529 -0.006127189 0.008126637 -0.002531813 0.011365635 -0.002600810 -0.007589617 0.008373110 -0.000768945 0.004128430 0.002987275 0.008043210 0.000878349 0.001554069 0.002640836 -0.001591632 -0.002168876 -0.001801989 -0.001751241 0.002766153 -0.000460078 0.004826713 -0.002321594 0.002610759 0.006804351 0.003265089 0.008633524 0.002978330 -0.008042718 -0.007494854 -0.009958253 0.001937806 -0.004365513 0.005020241 -0.008908467 -0.002493987 0.009512763 -0.003707333 0.000436297 -0.003915601 -0.007260982 -0.005877037 -0.002228077 0.009912921 0.003833743 -0.004182445 -0.004658645 -0.001502052 0.001021039 0.007189550 -0.011751107 0.016096722 -0.003614234 0.003801654 0.000971800 -0.002298667 0.002471615 -0.000848290 -0.003685224 0.001415650 0.000267345 0.003635810 0.004915546 0.006613447 0.006795115 -0.004319968 0.001070974 0.003590909 -0.002810315 -0.001472041 0.000631274 -0.001894268 -0.003977975 -0.003064988 -0.000111558 -0.000575133 0.008253038 0.001886051 0.003171122 -0.000544829 0.000608678 -0.004678613 -0.000434470 0.003264295 0.000701985 0.001499120 -0.002869395 0.005587364 -0.004069032 0.004610056 -0.002423828 0.004363037 0.003377694 -0.004332058 -0.001018147 -0.004797498 -0.003228941 0.004847004 0.001689235 0.003359406 0.000845514 0.001916933 0.003293965 0.001403726 0.003377870 0.001762631 -0.003073488 -0.003282632 -0.004402666 0.000163822 -0.001846701 0.002710836 -0.004579985 -0.001003033 0.005105230 -0.001846703 0.000118884 -0.002159546 -0.004061815 -0.003103719 0.035406036 0.007708539 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1720.02291029619 -1720.02293582427 -0.000025528079 -1720.02293538700 0.000000437266 -1720.02293593543 -0.000000548430 -1720.02293597308 -0.000000037646 -1720.02293598087 -0.000000007796 -1720.02293598140 -0.000000000529 -1720.02293598125 0.000000000155 -1720.02293598 8 1.712955097679e+03 -8.955837083473e+03 3.063195950025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 939524096 MDV= 939316339 LenX= 939316339 LenY= 939214774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V -88.087957 -88.031757 -14.051809 -14.020874 -9.991574 -9.978870 -9.958400 -9.952089 -9.950486 -9.922206 -9.916455 -9.912323 -9.912051 -9.911861 -9.910673 -9.910475 -9.910191 -9.908189 -9.906701 -9.906125 -9.905672 -9.904414 -9.903583 -9.898199 -9.897415 -7.688757 -7.633688 -5.711301 -5.707107 -5.699040 -5.657126 -5.650440 -5.644350 -0.909428 -0.855103 -0.784051 -0.779213 -0.745231 -0.728719 -0.716411 -0.688032 -0.683350 -0.679369 -0.673572 -0.649424 -0.641459 -0.625253 -0.622459 -0.582764 -0.563083 -0.553365 -0.546973 -0.541979 -0.526544 -0.524920 -0.487335 -0.467402 -0.464820 -0.460709 -0.453218 -0.430445 -0.423398 -0.419028 -0.412855 -0.409503 -0.402837 -0.399346 -0.394055 -0.386082 -0.384275 -0.378391 -0.372373 -0.369107 -0.366384 -0.356563 -0.351308 -0.349542 -0.340773 -0.339093 -0.334533 -0.328391 -0.320011 -0.315179 -0.311578 -0.309678 -0.307825 -0.304703 -0.300670 -0.296723 -0.295094 -0.284242 -0.231769 -0.227585 -0.226554 -0.220731 -0.216130 -0.194761 -0.184207 -0.169750 -0.062015 -0.044865 -0.042551 -0.040065 -0.036914 -0.014880 0.014670 0.053632 0.064228 0.073968 0.075755 0.077537 0.080900 0.087661 0.094005 0.099656 0.099968 0.105965 0.107781 0.113426 0.118123 0.119601 0.125482 0.127527 0.131595 0.133903 0.136353 0.137826 0.139989 0.145047 0.146225 0.154339 0.161338 0.164306 0.165574 0.170730 0.172525 0.179258 0.183920 0.188223 0.192819 0.196205 0.202487 0.208202 0.209363 0.219587 0.221624 0.227335 0.239791 0.242267 0.246965 0.250952 0.260009 0.267111 0.268172 0.274619 0.279970 0.283043 0.286125 0.291249 0.293602 0.298223 0.300787 0.310167 0.316782 0.321870 0.323515 0.330382 0.337174 0.342732 0.347277 0.350661 0.356482 0.361154 0.363996 0.366225 0.367987 0.372225 0.377862 0.383418 0.384083 0.384825 0.391096 0.399629 0.401819 0.404813 0.411146 0.414987 0.417910 0.421622 0.424151 0.427552 0.436058 0.439344 0.442437 0.450690 0.454554 0.460262 0.476086 0.482486 0.489687 0.494088 0.501559 0.510498 0.514131 0.532274 0.539220 0.551413 0.558744 0.563819 0.571021 0.583521 0.594892 0.603941 0.606515 0.608398 0.620751 0.624181 0.632242 0.647486 0.650314 0.653540 0.666707 0.669593 0.693261 0.697354 0.707756 0.724971 0.731195 0.735998 0.750260 0.793695 0.794640 0.801588 0.824561 0.839070 0.853369 0.870743 0.880822 0.894179 0.899222 0.907888 0.912033 0.915260 0.935536 0.947093 0.957663 0.964967 0.975489 0.988356 0.999770 1.012255 1.029046 1.036516 1.046103 1.060271 1.070580 1.084197 1.090998 1.097728 1.116235 1.121802 1.131582 1.139970 1.151179 1.160060 1.166338 1.177085 1.187692 1.200648 1.222755 1.240390 1.260201 1.266915 1.286611 1.296764 1.325491 1.336724 1.361444 1.383329 1.418479 1.438440 1.467086 1.493193 1.501447 1.606549 5.143975 5.146153 5.157648 5.187802 5.209791 5.239748 7.414206 7.504326 22.317514 22.322120 22.425709 22.488876 22.510979 22.538534 22.548787 22.556060 22.559129 22.563599 22.597038 22.628712 22.631022 22.647437 22.652705 22.672835 22.680756 22.685086 22.697682 22.772525 22.780660 31.502353 31.532255 191.650292 191.762891 121.095934 121.096069 22.046576 22.047615 15.958567 15.958225 15.957487 15.960035 15.959316 15.955574 15.955664 15.955881 15.955853 15.955935 15.956231 15.954857 15.955014 15.955867 15.955858 15.955725 15.956316 15.954755 15.954720 15.956097 15.956335 18.393033 18.391341 17.454484 17.460513 17.471842 17.450304 17.462855 17.469805 1.758390 1.836076 1.476880 1.480304 1.598896 1.515049 1.690833 1.588935 1.548899 1.601873 1.603167 2.051805 1.709827 1.469161 1.495334 1.802904 1.673027 1.424614 1.431259 1.525758 1.465754 1.384630 1.344509 1.156252 1.059588 1.044005 1.175738 1.453346 1.250543 1.320038 1.328885 1.377052 1.262804 1.252891 1.156578 1.137263 1.183784 1.191513 1.186749 1.270414 1.435450 1.233437 1.317592 1.178327 1.348036 1.225694 1.071801 1.336596 1.388326 1.216001 1.268041 1.324434 1.399343 1.509620 1.406423 1.444547 1.364989 1.604273 1.133732 1.235325 1.191636 1.323473 1.707663 1.839570 1.836542 1.926666 1.923127 1.376308 1.425992 1.395115 1.415817 2.058294 2.305416 1.352329 1.390499 1.272869 1.375808 1.468633 1.383373 1.433564 1.572535 1.384008 1.545140 1.285207 1.385941 1.379885 1.271175 1.186916 1.184903 1.252336 1.093874 1.219564 1.235842 1.227957 1.212757 1.229719 1.284482 1.348268 1.277355 1.297281 1.329458 1.191727 1.348585 1.244118 1.469536 1.391329 1.237868 1.334877 1.482836 1.233128 1.586341 1.107210 1.512890 1.408915 1.368827 1.261912 1.528815 1.302398 1.370829 1.257267 1.329925 1.546614 1.732163 1.508189 1.470942 1.554854 1.308506 1.570208 1.454685 1.627793 1.484057 1.451701 1.793271 1.657269 1.779312 1.852412 1.903088 1.962771 1.967519 1.719351 1.789400 1.858757 2.029385 1.896907 1.683348 1.770890 1.567679 1.910782 1.756341 2.105674 1.918389 2.190577 2.014996 1.870439 1.701386 1.880013 1.888082 2.069773 2.123553 2.176444 1.969853 2.141876 2.222228 2.027956 1.978568 2.146103 1.791451 2.052669 1.746542 2.045752 2.046025 2.372716 2.302447 2.259621 2.212656 2.186300 2.234430 2.253301 2.365557 2.344858 2.322214 2.148361 3.258814 2.392426 2.893398 2.241297 2.141327 2.094949 2.019955 1.981349 2.338469 2.395328 2.596814 2.412388 2.630483 2.570492 2.419992 2.400983 2.600354 2.578069 2.804453 2.470605 2.688095 2.936902 2.903541 2.940822 2.917826 2.910481 2.925457 2.902927 2.953795 2.733587 2.934813 3.012973 2.955450 2.986950 2.909100 2.942704 3.005823 3.085094 3.014967 2.792362 2.769447 2.795567 2.772106 2.759799 2.685723 2.733576 2.626810 2.844563 2.578158 2.739562 2.690273 2.759954 2.754421 2.732512 2.732479 2.790661 2.790377 2.891256 2.887159 2.826187 2.756049 2.894508 2.985649 2.990529 2.872171 2.917278 3.769225 2.962338 3.011171 3.977321 13.885697 13.855325 13.848354 13.873332 13.905995 13.863089 29.719041 29.790036 57.408610 57.408243 57.391425 57.403217 57.414497 57.405183 57.406334 57.406400 57.401420 57.407934 57.402523 57.392140 57.394872 57.387883 57.389642 57.396134 57.395393 57.387689 57.391184 57.381181 57.382065 80.070514 80.072207 495.152806 495.298681 1.712955097679D+03 PT11039.800S 2017-11-19T10:03:37.000+01:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74106 1.22731 0.97827 1.00673 1.08445 0.82814 1.80102 1.79331 1.80210 0.21001 0.21165 0.21007 0.73809 0.63562 0.75013 0.58523 0.40161 0.66953 0.74101 1.22740 0.97708 1.00902 1.06276 0.87894 1.79594 1.79631 1.80560 0.21228 0.21226 0.21027 0.65475 0.65826 0.78575 0.51266 0.60176 0.79222 1.15943 0.83079 0.83133 0.74915 0.99223 1.03307 0.97616 0.14840 0.19790 0.11603 1.15922 0.83104 0.82204 0.67508 0.96035 1.14463 0.96472 0.09841 0.35028 -0.02886 1.17445 0.81403 0.73590 0.56528 0.76939 0.90138 0.88996 0.01709 0.15197 0.05618 1.17437 0.81418 0.73145 0.68688 0.82811 0.84208 0.92281 0.08783 0.09524 0.17286 1.17441 0.81405 0.73537 0.56043 0.83086 0.88239 0.85564 0.12756 0.02103 0.06448 1.17422 0.81407 0.71876 0.70406 0.87157 0.89507 0.92717 0.07071 0.15972 0.26844 1.17434 0.81414 0.71958 0.82870 0.97658 0.86144 0.79575 0.34031 0.16308 0.09584 1.17424 0.81408 0.72014 0.71616 0.92097 0.87781 0.88926 0.23271 0.09113 0.15501 1.17420 0.81427 0.72440 0.70408 0.93872 0.92578 0.86563 0.25215 0.22516 0.13141 1.17444 0.81406 0.77561 0.63248 0.88668 0.83699 0.86358 0.21594 0.22137 0.21179 1.17421 0.81429 0.72635 0.68757 0.92511 0.89554 0.90749 0.21157 0.17184 0.19448 1.17437 0.81390 0.75628 0.38005 0.89592 0.83123 0.86906 -0.14440 -0.00872 -0.09512 1.17437 0.81393 0.75756 0.36757 0.89746 0.88916 0.81242 -0.18125 -0.11799 0.04795 1.17436 0.81400 0.75240 0.53507 0.91092 0.84532 0.87488 0.07956 0.24235 0.20128 1.17435 0.81402 0.75156 0.53503 0.91653 0.83908 0.87801 0.13476 0.17376 0.19709 1.17435 0.81401 0.75185 0.53834 0.90166 0.90861 0.82331 0.11289 0.19891 0.17864 1.17436 0.81397 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129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74111 1.22724 0.97924 1.00652 1.08577 0.86252 1.80024 1.79327 1.80021 0.21059 0.21217 0.21089 0.72131 0.62665 0.71819 0.62193 0.47173 0.67150 0.74104 1.22736 0.97762 1.00894 1.06688 0.88873 1.79530 1.79421 1.80638 0.21242 0.21272 0.21029 0.64525 0.62895 0.79310 0.55036 0.57532 0.84992 1.15936 0.83087 0.82963 0.72807 0.99643 1.04759 0.98021 0.13622 0.19561 0.09376 1.15924 0.83103 0.82208 0.68780 0.95610 1.14343 0.96023 0.08805 0.34139 0.01179 1.17444 0.81405 0.73511 0.57302 0.76553 0.90654 0.88884 0.01593 0.15417 0.05962 1.17433 0.81419 0.73406 0.67637 0.82634 0.85031 0.93744 0.07997 0.09437 0.18493 1.17441 0.81405 0.73630 0.55968 0.83228 0.87828 0.86203 0.12568 0.02884 0.05769 1.17425 0.81409 0.71915 0.70755 0.85967 0.89504 0.92459 0.06985 0.17174 0.25183 1.17444 0.81412 0.72703 0.81009 0.98115 0.82215 0.78920 0.31870 0.19331 0.09165 1.17426 0.81410 0.72011 0.71960 0.92014 0.87167 0.88739 0.21905 0.09005 0.15672 1.17422 0.81429 0.72321 0.71018 0.93650 0.92084 0.85894 0.24554 0.22114 0.13092 1.17463 0.81406 0.76979 0.66631 0.85152 0.81381 0.82828 0.23636 0.20852 0.19086 1.17424 0.81431 0.72526 0.69492 0.91933 0.89135 0.90102 0.20596 0.17240 0.19102 1.17442 0.81395 0.75519 0.40256 0.88863 0.84945 0.83596 -0.13907 -0.08032 -0.02044 1.17441 0.81398 0.75665 0.38997 0.88422 0.88374 0.80844 -0.16456 -0.12777 0.05004 1.17440 0.81404 0.75182 0.55443 0.90174 0.86722 0.84098 0.07987 0.23489 0.21111 1.17438 0.81405 0.75074 0.55181 0.90968 0.85593 0.84809 0.13571 0.14410 0.21091 1.17439 0.81404 0.75141 0.55592 0.88966 0.90475 0.81909 0.11471 0.19509 0.17287 1.17440 0.81402 0.75278 0.55924 0.90561 0.88673 0.81845 0.21305 0.07951 0.22318 1.17442 0.81414 0.75595 0.52011 0.90802 0.85270 0.84124 0.08869 0.09253 0.17994 1.17442 0.81414 0.75557 0.52419 0.89836 0.86386 0.84045 0.00729 0.19056 0.16464 1.17442 0.81414 0.75578 0.52510 0.90382 0.88565 0.81395 0.16672 0.00601 0.18379 1.17442 0.81414 0.75490 0.52151 0.88855 0.90366 0.81162 0.05565 0.15816 0.15654 1.17442 0.81418 0.75478 0.53453 0.91804 0.85292 0.83210 0.14298 0.10667 0.11169 1.17442 0.81417 0.75504 0.53494 0.88383 0.89853 0.82018 0.05110 0.10556 0.20470 0.51840 0.23319 0.51172 0.22847 0.51964 0.24206 0.50897 0.23150 0.51427 0.27540 0.51109 0.24318 0.51203 0.23577 0.50907 0.14443 0.50973 0.27523 0.51477 0.27888 0.50922 0.26010 0.51242 0.27668 0.50875 0.24047 0.50902 0.26885 0.50739 0.23873 0.51191 0.28728 0.51641 0.25227 0.51635 0.25721 0.51616 0.25457 0.51446 0.24091 0.51603 0.25803 0.51612 0.25831 0.51602 0.25827 0.51641 0.25767 0.51573 0.25445 0.51588 0.25545 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 S S N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.238934 0.015212 0.002253 -0.001116 -0.087252 -0.372307 -0.069227 -0.587761 -0.721826 -0.573068 -0.735802 -0.554135 -0.689809 0.519675 0.530883 -0.430498 -0.395403 -0.391927 -0.426971 -0.227744 -0.233488 -0.229380 -0.239145 -0.242307 -0.242484 0.248411 0.259812 0.238301 0.259531 0.210326 0.245728 0.252203 0.346503 0.215046 0.206354 0.230680 0.210900 0.250783 0.222128 0.253880 0.200812 0.231319 0.226437 0.229270 0.244630 0.225946 0.225578 0.225712 0.225915 0.229820 0.228667 0.00000 9.69838562e-01 -1.15704222e+00 1.76448453e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4651 -2.9409 4.4849 5.9025 -157.2478 -169.4764 -170.6886 2.0260 -4.2558 21.1739 8.5565 -3.6721 -4.8843 2.0260 -4.2558 21.1739 78.7038 -172.1765 94.6285 43.8114 -71.2868 44.8161 35.4516 -62.5330 39.0222 -22.9424 -11652.1519 -3065.1693 -1902.9834 230.7974 197.8785 558.4183 266.1481 -146.2866 203.9330 -2596.7964 -2451.5484 -848.5872 328.9506 -80.8796 178.1041 0 -1720.022936 8.613E-9 2.016E-5 6.3615248,-2.730149,-3.6313758,1.5062667,-3.1640499,15.7423072 C01 [X(C21H26N2S2)] 0.9698386 -1.1570422 1.7644845 @ 0.000024374 -0.000050429 0.000012841 0.000062915 -0.000047610 0.000044712 0.000011047 0.000018991 0.000026985 -0.000028234 -0.000028523 0.000028919 -0.000029834 -0.000019673 -0.000004386 0.000085880 -0.000015017 0.000026248 0.000001415 0.000027281 -0.000003701 0.000027917 -0.000015235 0.000007606 -0.000016273 0.000043456 -0.000042760 -0.000003826 0.000005544 0.000014547 -0.000001644 -0.000005281 -0.000031625 -0.000108847 0.000107128 -0.000057516 -0.000007675 -0.000008856 0.000016023 -0.000012673 0.000007929 0.000000995 -0.000002545 -0.000006361 -0.000012934 -0.000004534 0.000004991 -0.000000633 -0.000000952 0.000001597 -0.000001260 0.000009301 -0.000000321 -0.000002080 0.000005106 -0.000000302 -0.000009907 0.000002227 -0.000003275 0.000001693 0.000001619 0.000004380 -0.000003754 0.000001829 0.000004568 -0.000006969 -0.000000064 -0.000000732 -0.000006379 -0.000000439 0.000001949 0.000002051 -0.000000764 0.000000485 -0.000006082 0.000001918 0.000001217 0.000001099 -0.000006863 -0.000011048 0.000006949 -0.000010384 0.000003146 -0.000001944 0.000008378 -0.000006256 0.000009820 -0.000005700 0.000012283 0.000009704 -0.000004719 0.000009341 0.000002899 0.000002191 -0.000003516 -0.000001382 0.000010623 -0.000001249 -0.000005438 -0.000000686 -0.000015683 0.000001884 -0.000006453 -0.000007742 -0.000001541 -0.000003530 -0.000005263 0.000006261 -0.000005032 0.000001546 0.000006506 0.000003360 -0.000004818 -0.000005778 -0.000000253 0.000000309 0.000005729 -0.000001340 0.000002830 0.000000888 0.000000180 -0.000008791 0.000002433 -0.000000880 -0.000001197 0.000006645 -0.000000898 0.000003281 -0.000003797 -0.000005054 0.000001622 -0.000000192 0.000002463 -0.000001241 0.000000179 0.000002247 -0.000001442 0.000004883 0.000002032 0.000001540 -0.000006157 -0.000002880 0.000002994 -0.000005250 0.000002775 -0.000000905 -0.000011584 0.000003144 -0.000000424 -0.000002329 0.000000035 0.000002785 -0.000013124 344.36809999999974 AuxInfo=1/0/N:11,13,24,25,20,21,22,23,16,17,18,19,8,10,6,9,5,7,14,15,12,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,24.1/rA:51SS1NNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4;s5;s1s3;s7;s5;s1s2s4;s7;s8;s10;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000211663 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H26N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.36809999999974 0 1 AuxInfo=1/0/N:11,13,24,25,20,21,22,23,16,17,18,19,8,10,6,9,5,7,14,15,12,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,24.1/rA:51SS1NNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4;s5;s1s3;s7;s5;s1s2s4;s7;s8;s10;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6576.inp" -scrdir="/scratch/" chk=000211663-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211663 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 32 32 14 14 12 12 12 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 31.9720718 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000285 0.000073 0.083762 0.024156 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.764374e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2459.6630014369 318 728 318 99 99 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 51 51 51 1.00e+00 60 F C21H26N2S2 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 0 344.36809999999974 AuxInfo=1/0/N:11,13,24,25,20,21,22,23,16,17,18,19,8,10,6,9,5,7,14,15,12,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,24.1/rA:51SS1NNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4;s5;s1s3;s7;s5;s1s2s4;s7;s8;s10;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3188356 0.0966746 0.0890042 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= 22155 NPrTT= 109412 LenC2= 18514 LenP2D= 55729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.04D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 294 296 296 296 296 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1719.64471570257 -1719.74427410707 -0.099558404501 -1719.94731894983 -0.203044842759 -1719.00740064883 0.939918300997 -1719.91636457556 -0.908963926724 -1720.01801600729 -0.101651431731 -1720.02223659759 -0.004220590302 -1720.02260091784 -0.000364320244 -1720.02266737436 -0.000066456528 -1720.02276203807 -0.000094663712 -1720.02277043057 -0.000008392493 -1720.02276519308 0.000005237483 -1720.02277200696 -0.000006813872 -1720.02277230099 -0.000000294033 -1720.02277230459 -0.000000003598 -1720.02277230493 -0.000000000341 -1720.02277230495 -0.000000000021 -1720.02277230492 0.000000000035 -1720.02277230 18 1.712955919010e+03 -8.955838074119e+03 3.063196381367e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326368 IEndB= 326368 NGot= 939524096 MDV= 939315811 LenX= 939315811 LenY= 939214246 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523264 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 5.96D+02 7.67D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 2.19D+02 3.90D+00. 153 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 1.26D+00 1.17D-01. 153 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 5.57D-04 2.02D-03. 95 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 8.93D-08 2.08D-05. 5 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 7.31D-12 1.41D-07. 3 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 2.52D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 715 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.027 -41.806 238.651 -17.992 -23.107 228.388 590.248 -131.511 467.552 -54.560 -46.814 459.374 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9961.900S 2017-11-19T10:45:24.000+01:00 -88.08796 -88.03174 -14.05179 -14.02085 -9.99156 -9.97887 -9.95840 -9.95209 -9.95048 -9.92221 -9.91644 -9.91231 -9.91205 -9.91186 -9.91067 -9.91047 -9.91019 -9.90819 -9.90669 -9.90612 -9.90566 -9.90440 -9.90357 -9.89821 -9.89741 -7.68876 -7.63367 -5.71130 -5.70711 -5.69904 -5.65711 -5.65043 -5.64434 -0.90942 -0.85510 -0.78405 -0.77921 -0.74523 -0.72872 -0.71641 -0.68803 -0.68335 -0.67937 -0.67357 -0.64942 -0.64146 -0.62526 -0.62245 -0.58276 -0.56308 -0.55337 -0.54697 -0.54198 -0.52654 -0.52492 -0.48733 -0.46740 -0.46482 -0.46071 -0.45322 -0.43044 -0.42340 -0.41903 -0.41286 -0.40950 -0.40283 -0.39935 -0.39405 -0.38608 -0.38427 -0.37839 -0.37237 -0.36911 -0.36638 -0.35656 -0.35131 -0.34954 -0.34078 -0.33909 -0.33454 -0.32839 -0.32001 -0.31518 -0.31158 -0.30967 -0.30782 -0.30470 -0.30067 -0.29672 -0.29509 -0.28424 -0.23177 -0.22759 -0.22655 -0.22073 -0.21613 -0.19475 -0.18420 -0.16974 -0.06201 -0.04487 -0.04255 -0.04005 -0.03691 -0.01488 0.01468 0.05363 0.06425 0.07397 0.07576 0.07754 0.08090 0.08766 0.09401 0.09966 0.09999 0.10597 0.10780 0.11344 0.11814 0.11960 0.12549 0.12753 0.13161 0.13391 0.13636 0.13784 0.14000 0.14506 0.14623 0.15434 0.16134 0.16431 0.16557 0.17075 0.17253 0.17926 0.18392 0.18823 0.19284 0.19621 0.20249 0.20825 0.20937 0.21961 0.22163 0.22735 0.23980 0.24227 0.24699 0.25098 0.26002 0.26713 0.26819 0.27464 0.27998 0.28306 0.28612 0.29126 0.29359 0.29824 0.30088 0.31017 0.31681 0.32190 0.32356 0.33040 0.33720 0.34276 0.34730 0.35066 0.35651 0.36113 0.36400 0.36624 0.36800 0.37224 0.37789 0.38343 0.38410 0.38486 0.39111 0.39966 0.40184 0.40483 0.41117 0.41502 0.41790 0.42162 0.42417 0.42755 0.43609 0.43936 0.44245 0.45069 0.45458 0.46025 0.47610 0.48248 0.48970 0.49412 0.50155 0.51055 0.51412 0.53229 0.53921 0.55144 0.55876 0.56383 0.57104 0.58354 0.59488 0.60396 0.60652 0.60839 0.62075 0.62418 0.63225 0.64748 0.65034 0.65358 0.66673 0.66961 0.69329 0.69738 0.70778 0.72501 0.73121 0.73600 0.75026 0.79369 0.79465 0.80157 0.82459 0.83909 0.85335 0.87075 0.88084 0.89418 0.89923 0.90788 0.91205 0.91526 0.93554 0.94712 0.95768 0.96497 0.97551 0.98837 0.99979 1.01227 1.02903 1.03654 1.04612 1.06028 1.07060 1.08421 1.09100 1.09774 1.11623 1.12180 1.13158 1.13997 1.15119 1.16007 1.16635 1.17709 1.18771 1.20066 1.22275 1.24038 1.26019 1.26692 1.28663 1.29676 1.32550 1.33672 1.36144 1.38335 1.41847 1.43843 1.46706 1.49319 1.50144 1.60656 5.14398 5.14614 5.15764 5.18782 5.20980 5.23974 7.41422 7.50433 22.31752 22.32213 22.42572 22.48888 22.51098 22.53854 22.54879 22.55607 22.55913 22.56360 22.59704 22.62871 22.63103 22.64744 22.65271 22.67284 22.68076 22.68509 22.69768 22.77253 22.78067 31.50237 31.53228 191.65030 191.76289 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 S S N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.238977 0.014911 0.002178 -0.001266 -0.087008 -0.372489 -0.069163 -0.587809 -0.721578 -0.572955 -0.735858 -0.553773 -0.689603 0.519775 0.530890 -0.430576 -0.395430 -0.391830 -0.427076 -0.227711 -0.233585 -0.229441 -0.239015 -0.242288 -0.242522 0.248321 0.259787 0.238348 0.259450 0.210343 0.245734 0.252129 0.346424 0.215011 0.206308 0.230690 0.210896 0.250790 0.222099 0.253824 0.200785 0.231399 0.226415 0.229203 0.244646 0.225931 0.225621 0.225727 0.225880 0.229812 0.228672 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 23 24 25 S S N N C C C C C C C C C C C C C C C C C C C C C 0.238977 0.014911 0.002178 -0.001266 0.161313 0.125645 0.190288 -0.131733 -0.123025 -0.151636 -0.043482 -0.553773 -0.012895 0.519775 0.530890 -0.199177 -0.169015 -0.162627 -0.182431 -0.001780 -0.007965 -0.003714 -0.013135 -0.012476 -0.013850 0.00000 -1.10403902e+00 1.32167363e+00 1.55862494e+00 3.44026807e+02 -4.18059847e+01 2.38651339e+02 -1.79918062e+01 -2.31069501e+01 2.28388069e+02 -13.4530 -6.0682 0.0012 0.0022 0.0027 7.3718 21.3309 23.2342 24.9345 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6149 23.1612 24.8238 34.4474 35.6247 51.7445 58.4305 78.7468 89.5580 104.5272 112.4357 127.1615 180.5383 215.8997 216.6454 234.2358 237.9259 244.8372 258.8517 280.9531 298.5682 304.2122 335.5335 349.7170 355.3877 379.9658 401.7715 404.2488 406.1547 414.4455 443.9167 499.2351 503.6135 511.1984 525.2129 558.1052 572.4686 593.4973 601.9091 617.8471 618.3646 653.1266 704.3497 705.8638 743.7610 747.2660 780.8991 796.5358 808.4348 824.8378 852.0419 853.3499 858.7879 885.1951 898.2022 905.4611 910.6658 920.3139 929.0149 948.0879 974.6038 975.2504 976.5869 989.6812 990.6719 994.2984 994.4346 1017.8651 1026.1920 1028.6703 1046.3722 1050.3332 1073.5366 1086.8982 1094.9733 1098.5893 1114.8712 1124.8314 1150.9546 1153.4630 1172.2640 1172.6151 1186.5065 1190.7936 1193.7852 1213.4161 1217.6104 1222.2108 1237.3843 1281.7902 1289.9268 1295.5319 1299.4148 1315.1625 1318.6639 1326.5400 1332.7906 1339.5225 1357.5908 1377.5629 1382.2913 1383.2645 1388.6605 1392.1210 1417.0998 1440.2799 1441.2541 1447.2162 1460.9144 1468.2829 1475.2869 1476.9794 1478.6789 1482.2643 1483.6445 1486.5492 1490.6583 1591.8585 1593.7811 1613.0376 1615.7046 2921.0035 2980.4664 2983.8114 2984.2217 2986.1016 2992.9286 3017.9946 3039.7520 3045.8779 3047.9121 3072.9229 3076.0293 3080.4064 3095.1330 3099.0631 3109.3405 3115.6032 3116.4072 3117.8942 3129.0791 3132.2138 3133.1079 3143.8820 3144.0130 3162.8113 3163.1609 4.9687 4.4662 4.8278 5.4844 5.1378 4.5815 3.8024 6.3061 3.9816 6.4799 3.2899 3.5963 4.4741 1.2711 3.1480 3.2689 2.5153 3.1695 1.1997 3.6249 4.5799 3.4436 4.1789 2.2905 1.9964 3.9194 3.1154 2.8304 3.5115 4.2394 4.2929 3.3408 3.1484 3.3774 3.5067 5.3124 6.7006 4.3761 4.1479 6.3028 6.3168 4.6517 1.8740 1.8577 1.8405 1.8647 3.0477 3.4705 3.3406 3.2722 1.3368 1.2567 2.2318 1.4276 1.5261 1.8050 1.8976 1.4830 1.5977 3.4450 1.3914 1.4053 1.8559 5.8416 4.3436 1.4284 1.3323 2.1172 2.1830 2.1972 1.6111 2.3211 2.0316 2.4719 1.8930 1.9874 1.7154 1.8774 2.3481 2.2613 1.0558 1.0615 1.1110 1.1728 1.3958 2.1383 2.3321 1.7259 1.6304 1.3624 1.3335 1.3983 1.4660 1.3305 1.4205 1.9024 1.2709 1.3042 1.3050 1.4451 6.9878 7.1686 1.2420 1.2193 1.3729 2.0875 2.1065 1.1256 1.0992 1.0930 1.0736 1.0692 1.0801 1.8083 1.3207 1.9099 1.0746 6.0078 6.0022 6.1847 6.0921 1.0702 1.0405 1.0549 1.0472 1.0639 1.0718 1.0870 1.0975 1.0594 1.0995 1.0941 1.0974 1.0949 1.1004 1.0994 1.0879 1.0872 1.0869 1.0868 1.1117 1.0901 1.0911 1.0955 1.0958 1.1014 1.1014 0.0012 0.0014 0.0018 0.0038 0.0038 0.0072 0.0076 0.0230 0.0188 0.0417 0.0245 0.0343 0.0859 0.0349 0.0871 0.1057 0.0839 0.1119 0.0474 0.1686 0.2405 0.1878 0.2772 0.1650 0.1486 0.3334 0.2963 0.2725 0.3413 0.4290 0.4984 0.4906 0.4705 0.5200 0.5699 0.9749 1.2938 0.9082 0.8854 1.4176 1.4231 1.1691 0.5478 0.5453 0.5999 0.6135 1.0950 1.2974 1.2864 1.3117 0.5718 0.5392 0.9698 0.6591 0.7254 0.8719 0.9272 0.7401 0.8125 1.8245 0.7787 0.7875 1.0429 3.3711 2.5116 0.8320 0.7762 1.2924 1.3545 1.3698 1.0393 1.5087 1.3795 1.7205 1.3372 1.4132 1.2562 1.3995 1.8327 1.7726 0.8548 0.8599 0.9215 0.9798 1.1720 1.8550 2.0371 1.5190 1.4708 1.3188 1.3073 1.3827 1.4584 1.3559 1.4553 1.9724 1.3301 1.3788 1.4171 1.6158 7.8666 8.0815 1.4111 1.3922 1.6244 2.5513 2.5780 1.3890 1.3823 1.3884 1.3767 1.3742 1.3915 2.3408 1.7128 2.4866 1.4069 8.9696 8.9830 9.4811 9.3700 5.3801 5.4458 5.5337 5.4949 5.5896 5.6568 5.8334 5.9750 5.7910 6.0180 6.0873 6.1179 6.1214 6.2108 6.2210 6.1968 6.2177 6.2194 6.2245 6.4134 6.3011 6.3108 6.3798 6.3818 6.4913 6.4927 0.0473 0.0249 0.4550 1.4478 0.6256 0.1821 0.4024 0.2134 0.0087 0.7040 0.7351 0.3461 1.1440 0.0374 3.2533 0.6539 0.2750 4.1780 0.2866 2.0677 4.7860 11.1345 1.8037 3.1935 0.2140 5.9149 4.7166 0.0426 8.7846 5.3877 3.6406 28.5451 0.5098 5.7593 20.3896 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