Gaussian 09 GINC-KIMIK2063 CBGUSER 000291972 EM64L-G09RevD.01 10-Apr-2018 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 312.32799999999975 0 1 AuxInfo=1/0/N:21,22,13,14,15,16,11,12,19,20,17,18,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.2,12.2,17.1,18.1/rA:52SSNNN1N1CCCCCCCCCCC2C2CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s4;s1s7;s2s8;s7;s8;s9;s9;s10;s10;s5s7;s6s8;s1;s2;s19;s20;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12390.inp" -scrdir="/scratch/" chk=000291972.chk nprocshared=4 mem=3GB #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 000291972 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 32 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 21 21 21 22 22 22 9 19 10 20 4 7 23 8 24 17 18 9 11 17 10 12 18 13 14 15 16 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 21 43 44 22 45 46 47 48 49 50 51 52 1.8491 1.8297 1.8491 1.8297 1.4483 1.518 1.0417 1.518 1.0417 1.1542 1.1542 1.576 1.5352 1.4814 1.576 1.5352 1.4814 1.5191 1.5188 1.5191 1.5188 1.0972 1.0999 1.0997 1.0972 1.0997 1.0999 1.0995 1.1021 1.0957 1.0988 1.0986 1.0998 1.1021 1.0957 1.0995 1.0986 1.0988 1.0998 1.5135 1.1057 1.1045 1.5135 1.1045 1.1057 1.0993 1.1 1.0988 1.1 1.0993 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 4 4 7 3 3 8 3 3 3 9 9 11 4 4 4 10 10 12 1 1 1 7 7 13 2 2 2 8 8 15 7 7 7 25 25 26 8 8 8 28 28 29 9 9 9 31 31 32 9 9 9 34 34 35 10 10 10 37 37 38 10 10 10 40 40 41 1 1 1 21 21 43 2 2 2 22 22 45 19 19 19 47 47 48 20 20 20 50 50 51 1 2 3 3 3 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 7 23 23 8 24 24 9 11 17 11 17 17 10 12 18 12 18 18 7 13 14 13 14 14 8 15 16 15 16 16 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 21 43 44 43 44 44 22 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 105.2639 105.262 111.3332 107.1178 107.263 111.3336 107.1185 107.2636 106.1759 112.8177 108.0107 112.8024 108.555 108.3078 106.1766 112.8182 108.0083 112.8029 108.5552 108.308 101.5103 109.7083 108.7118 111.8699 112.7374 111.7603 101.5117 109.7054 108.7133 111.8697 112.7373 111.7605 111.8951 111.3176 112.6904 107.012 106.9492 106.6261 111.8948 112.6906 111.3178 106.9506 107.0102 106.6264 112.6792 111.177 112.4299 106.0395 107.5385 106.5701 112.0008 111.7937 112.5116 106.1838 107.5962 106.3591 111.178 112.4303 112.6788 106.5699 106.0393 107.5378 111.7938 112.0009 112.5119 106.1835 106.3589 107.5962 105.7848 109.6863 110.1717 111.5331 111.7368 107.9261 105.7869 110.173 109.6831 111.7366 111.5332 107.9259 112.33 112.2335 110.936 107.0499 107.0769 106.8959 112.2336 112.33 110.9363 107.0493 106.896 107.077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A93 A94 A95 A96 5 6 5 6 17 18 17 18 7 8 7 8 2 1 2 1 -1 -1 -2 -2 179.2024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.2021 179.3453 180.655 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 19 19 19 9 9 9 20 20 20 10 10 10 7 7 23 23 4 4 4 23 23 23 3 3 3 24 24 24 3 3 3 11 11 11 17 17 17 3 3 3 9 9 9 17 17 17 4 4 4 12 12 12 18 18 18 4 4 4 10 10 10 18 18 18 1 1 1 7 7 7 14 14 14 1 1 1 7 7 7 13 13 13 2 2 2 8 8 8 16 16 16 2 2 2 8 8 8 15 15 15 1 1 1 43 43 43 44 44 44 2 2 2 45 45 45 46 46 46 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 9 9 9 19 19 19 10 10 10 20 20 20 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 7 13 14 21 43 44 8 15 16 22 45 46 8 24 8 24 9 11 17 9 11 17 10 12 18 10 12 18 1 13 14 1 13 14 1 13 14 25 26 27 25 26 27 25 26 27 2 15 16 2 15 16 2 15 16 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 165.1296 46.6565 -75.8299 170.5659 -69.0204 49.645 -165.1398 -46.6674 75.8184 -170.5333 -49.6106 69.0534 179.9978 -63.0236 63.0206 179.9992 178.0635 -57.8925 61.7864 -65.0477 58.9963 178.6752 -178.0744 57.8801 -61.7978 65.0354 -59.0102 -178.6881 -176.1384 -59.2291 67.7373 59.8081 176.7174 -56.3162 -60.2284 56.681 -176.3527 -70.1618 49.5285 169.2686 50.1522 169.8426 -70.4173 170.3308 -69.9789 49.7613 176.1296 59.2229 -67.7435 -59.8153 -176.7221 56.3115 60.222 -56.6847 176.3488 70.1357 -169.2931 -49.5521 -50.1801 70.3911 -169.868 -170.3595 -49.7883 69.9527 48.4205 167.3042 -73.3033 -63.4297 55.454 174.8465 169.0778 -72.0384 47.3541 178.75 59.7176 -59.891 -69.511 171.4566 51.848 57.5136 -61.5189 178.8726 -167.3073 73.2995 -48.4234 -55.4571 -174.8503 63.4268 72.0353 -47.358 -169.0809 -59.7278 -178.7599 59.8807 -171.4693 69.4986 -51.8608 61.5062 -57.5259 -178.8852 -60.8704 59.8158 179.3249 179.9283 -59.3855 60.1237 59.0293 179.7154 -60.7754 -59.823 60.8625 -179.3325 -179.7255 -59.04 60.765 59.3757 -179.9388 -60.1338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 97570 LenC2= 16706 LenP2D= 49985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.10D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00230 0.00230 0.00230 0.00231 0.00293 0.00300 0.00466 0.00475 0.00513 0.00517 0.00529 0.00558 0.00587 0.00608 0.00661 0.01004 0.01012 0.01559 0.02999 0.03703 0.04375 0.04445 0.04529 0.05039 0.05255 0.05288 0.05296 0.05422 0.05446 0.05468 0.05497 0.05581 0.05606 0.05628 0.05630 0.05725 0.05758 0.05760 0.05785 0.05785 0.05791 0.05809 0.05860 0.05871 0.05928 0.05976 0.06306 0.06426 0.06534 0.06845 0.07865 0.08166 0.08726 0.08899 0.10814 0.10875 0.10977 0.11132 0.13269 0.13497 0.13505 0.15391 0.15810 0.15922 0.15966 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16016 0.16043 0.16066 0.16106 0.16182 0.16534 0.16975 0.17229 0.18204 0.18929 0.19297 0.19505 0.20056 0.21198 0.22013 0.22122 0.22600 0.23909 0.23958 0.24186 0.25000 0.25456 0.25575 0.27940 0.28953 0.29809 0.30194 0.30451 0.30487 0.30562 0.30864 0.31002 0.31141 0.32778 0.33012 0.33055 0.33182 0.33194 0.33449 0.33462 0.33660 0.33680 0.33690 0.33693 0.33710 0.33713 0.33737 0.33744 0.33746 0.33756 0.33777 0.33795 0.33817 0.33821 0.33836 0.33840 0.33842 0.33961 0.33991 0.34116 0.34165 0.34188 0.34411 0.34780 0.37783 0.41048 0.41187 1.21678 1.31641 RFO step: Lambda=-9.31368524D-08. 1 2 3 0.00205280 0.00000168 0.00000000 0.00000070 0.00000000 0.00000000 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 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 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 3.66664 3.58599 3.66664 3.58598 2.85719 2.87177 1.96199 2.87178 1.96199 2.25405 2.25405 3.00602 2.94555 2.81618 3.00601 2.94554 2.81618 2.91563 2.91942 2.91563 2.91942 2.08550 2.08409 2.08269 2.08550 2.08269 2.08409 2.08476 2.08791 2.08519 2.09187 2.08622 2.08380 2.08791 2.08519 2.08476 2.08622 2.09187 2.08380 2.90454 2.08257 2.08679 2.90454 2.08679 2.08257 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-0.00048 -0.00052 -0.00052 -0.00059 -0.00063 -0.00063 -0.00005 0.00000 -0.00002 -0.00013 -0.00008 -0.00010 -0.00005 0.00000 -0.00002 -0.00131 -0.00128 -0.00127 -0.00136 -0.00133 -0.00131 -0.00121 -0.00117 -0.00116 0.00022 0.00019 0.00018 0.00028 0.00026 0.00024 0.00017 0.00014 0.00013 0.00001 0.00002 0.00003 0.00003 0.00004 0.00005 0.00003 0.00005 0.00006 -0.00002 0.00003 -0.00002 0.00000 0.00004 -0.00001 0.00001 0.00005 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00007 0.00010 0.00010 0.00003 0.00007 0.00007 0.00002 0.00006 0.00006 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00008 0.00008 0.00008 0.00009 3.66660 3.58598 3.66661 3.58598 2.85735 2.87187 1.96201 2.87187 1.96201 2.25407 2.25407 3.00605 2.94546 2.81619 3.00605 2.94546 2.81619 2.91566 2.91942 2.91566 2.91942 2.08550 2.08410 2.08268 2.08550 2.08268 2.08410 2.08477 2.08791 2.08518 2.09187 2.08623 2.08380 2.08792 2.08518 2.08477 2.08623 2.09187 2.08381 2.90453 2.08258 2.08679 2.90453 2.08679 2.08258 2.08651 2.08730 2.08960 2.08730 2.08651 2.08960 1.77922 1.77922 1.91345 1.81753 1.85411 1.91344 1.81755 1.85413 1.84727 1.95543 1.86814 1.99590 1.90692 1.88593 1.84727 1.95544 1.86810 1.99591 1.90692 1.88595 1.82498 1.92675 1.90261 1.93083 1.94515 1.93078 1.82499 1.92674 1.90261 1.93084 1.94515 1.93077 1.92225 1.89293 1.95276 1.89688 1.89186 1.90642 1.92225 1.95276 1.89293 1.89186 1.89688 1.90642 1.94815 1.90101 1.93340 1.89616 1.89455 1.88934 1.93846 1.91273 1.96180 1.86806 1.90891 1.87031 1.90100 1.93340 1.94816 1.88934 1.89616 1.89455 1.91273 1.93847 1.96179 1.86806 1.87031 1.90891 1.88730 1.89546 1.89425 1.94099 1.93632 1.90838 1.88730 1.89424 1.89547 1.93632 1.94100 1.90838 1.94198 1.94149 1.91819 1.88790 1.88867 1.88377 1.94149 1.94198 1.91819 1.88790 1.88377 1.88867 3.09653 3.09738 3.11493 3.16958 2.84840 0.77131 -1.35291 2.99374 -1.18122 0.89184 -2.84848 -0.77138 1.35283 -2.99376 -0.89186 1.18120 3.14154 -1.16377 1.16368 3.14156 3.01149 -1.08542 0.97893 -1.31765 0.86863 2.93298 -3.01124 1.08566 -0.97869 1.31787 -0.86841 -2.93277 3.04945 -1.15941 0.99650 0.88838 2.96271 -1.16457 -1.22758 0.84674 3.00265 -1.19764 0.87618 2.98013 0.90429 2.97811 -1.20112 3.03179 -1.17758 0.92637 -3.05029 1.15857 -0.99733 -0.88920 -2.96353 1.16375 1.22679 -0.84754 -3.00344 1.19771 -2.98006 -0.87611 -0.90423 1.20119 -2.97804 -3.03174 -0.92632 1.17763 0.86799 2.96161 -1.24541 -1.14354 0.95008 3.02624 2.97546 -1.21410 0.86206 3.06683 1.00646 -1.07124 -1.21088 3.01193 0.93424 0.94506 -1.11531 3.09018 -2.96161 1.24542 -0.86798 -0.95007 -3.02622 1.14356 1.21411 -0.86205 -2.97545 -1.00642 -3.06680 1.07127 -3.01190 1.21090 -0.93422 1.11534 -0.94504 -3.09016 -1.06592 1.04037 3.12560 3.13763 -1.03926 1.04597 1.00948 3.11577 -1.08218 -1.04038 1.06592 -3.12561 -3.11577 -1.00948 1.08218 1.03926 -3.13763 -1.04597 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.008948 0.002053 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.328061e-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 1 1 2 2 3 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 21 21 21 22 22 22 9 19 10 20 4 7 23 8 24 17 18 9 11 17 10 12 18 13 14 15 16 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 21 43 44 22 45 46 47 48 49 50 51 52 1.9403 1.8976 1.9403 1.8976 1.512 1.5197 1.0382 1.5197 1.0382 1.1928 1.1928 1.5907 1.5587 1.4903 1.5907 1.5587 1.4903 1.5429 1.5449 1.5429 1.5449 1.1036 1.1029 1.1021 1.1036 1.1021 1.1029 1.1032 1.1049 1.1034 1.107 1.104 1.1027 1.1049 1.1034 1.1032 1.104 1.107 1.1027 1.537 1.102 1.1043 1.537 1.1043 1.102 1.1041 1.1045 1.1058 1.1045 1.1041 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 4 4 7 3 3 8 3 3 3 9 9 11 4 4 4 10 10 12 1 1 1 7 7 13 2 2 2 8 8 15 7 7 7 25 25 26 8 8 8 28 28 29 9 9 9 31 31 32 9 9 9 34 34 35 10 10 10 37 37 38 10 10 10 40 40 41 1 1 1 21 21 43 2 2 2 22 22 45 19 19 19 47 47 48 20 20 20 50 50 51 1 2 3 3 3 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 7 23 23 8 24 24 9 11 17 11 17 17 10 12 18 12 18 18 7 13 14 13 14 14 8 15 16 15 16 16 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 21 43 44 43 44 44 22 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 101.9443 101.9443 109.6411 104.1443 106.2396 109.6409 104.1428 106.2383 105.8438 112.0403 107.0369 114.3552 109.2575 108.0526 105.8442 112.0395 107.0387 114.3548 109.2574 108.052 104.5635 110.3969 109.0093 110.6275 111.4499 110.6255 104.5625 110.3972 109.0094 110.6273 111.4503 110.6258 110.1367 108.4567 111.8861 108.6813 108.396 109.2302 110.1368 111.8859 108.4566 108.396 108.6814 109.2303 111.6209 108.9204 110.776 108.6408 108.5504 108.25 111.0663 109.5904 112.4012 107.034 109.3732 107.1596 108.9207 110.776 111.6205 108.2503 108.6406 108.5504 109.5906 111.0662 112.4016 107.0338 107.1596 109.3729 108.1334 108.6024 108.5326 111.2105 110.9435 109.3427 108.1334 108.5328 108.6022 110.9436 111.2103 109.3427 111.2675 111.2391 109.9048 108.169 108.2124 107.9321 111.2391 111.2676 109.9048 108.169 107.9321 108.2124 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A93 A94 A95 5 6 5 17 18 17 7 8 7 2 1 2 -1 -1 -2 177.4646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.4346 178.4001 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 19 19 19 9 9 9 20 20 20 10 10 10 7 7 23 23 4 4 4 23 23 23 3 3 3 24 24 24 3 3 3 11 11 11 17 17 17 3 3 3 9 9 9 17 17 17 4 4 4 12 12 12 18 18 18 4 4 4 10 10 10 18 18 18 1 1 1 7 7 7 14 14 14 1 1 1 7 7 7 13 13 13 2 2 2 8 8 8 16 16 16 2 2 2 8 8 8 15 15 15 1 1 1 43 43 43 44 44 44 2 2 2 45 45 45 46 46 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 9 9 9 19 19 19 10 10 10 20 20 20 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 7 13 14 21 43 44 8 15 16 22 45 46 8 24 8 24 9 11 17 9 11 17 10 12 18 10 12 18 1 13 14 1 13 14 1 13 14 25 26 27 25 26 27 25 26 27 2 15 16 2 15 16 2 15 16 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 163.2949 44.2866 -77.422 171.5281 -67.6802 51.0981 -163.2845 -44.2767 77.4325 -171.5268 -51.0966 67.6817 180.0074 -66.657 66.6694 180.005 172.5199 -62.2143 56.0621 -75.5053 49.7605 168.0368 -172.5401 62.195 -56.0814 75.4876 -49.7774 -168.0537 174.7526 -66.3951 57.1294 50.928 169.7803 -66.6952 -70.3018 48.5505 172.075 -68.6169 50.2015 170.7501 51.8192 170.6377 -68.8137 173.7113 -67.4703 53.0783 -174.6932 66.4548 -57.0703 -50.8697 -169.7216 66.7533 70.359 -48.493 -172.0181 68.6112 -170.756 -50.2074 -51.8246 68.8083 -170.6431 -173.7157 -53.0828 67.4657 49.7314 169.6865 -71.3588 -65.5218 54.4334 173.3881 170.4794 -69.5655 49.3892 175.7176 57.664 -61.3761 -69.3779 172.5685 53.5284 54.1477 -63.9059 177.0541 -169.6867 71.358 -49.7318 -54.4347 -173.39 65.5202 69.5648 -49.3905 -170.4803 -57.6674 -175.7207 61.3731 -172.571 69.3757 -53.5305 63.9031 -54.1503 -177.0564 -61.0687 59.6131 179.0882 179.7774 -59.5408 59.9343 57.8428 178.5247 -62.0003 -59.6131 61.0688 -179.0881 -178.5248 -57.843 62.0002 59.5406 -179.7776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.32799999999975 AuxInfo=1/0/N:21,22,13,14,15,16,11,12,19,20,17,18,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.2,12.2,17.1,18.1/rA:52SSNNN1N1CCCCCCCCCCC2C2CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s4;s1s7;s2s8;s7;s8;s9;s9;s10;s10;s5s7;s6s8;s1;s2;s19;s20;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6964453 0.0946140 0.0913773 -14.01221 -9.99234 -9.99233 -9.95763 -9.95762 -9.94438 -9.94438 -9.92506 -9.92506 -9.90020 -9.90020 -9.89537 -9.89537 -9.89321 -9.89321 -9.88858 -9.88858 -7.67208 -7.67208 -5.69563 -5.69563 -5.69009 -5.69009 -5.68057 -5.68057 -0.92230 -0.85969 -0.85386 -0.81566 -0.78712 -0.75086 -0.72737 -0.71105 -0.69468 -0.67509 -0.64473 -0.64371 -0.63147 -0.62816 -0.60484 -0.60371 -0.56145 -0.55463 -0.52391 -0.51059 -0.48147 -0.47386 -0.44084 -0.43324 -0.42914 -0.42330 -0.41752 -0.41409 -0.41337 -0.40988 -0.40179 -0.38443 -0.37421 -0.37369 -0.36788 -0.36164 -0.36069 -0.35753 -0.35748 -0.34748 -0.34556 -0.34296 -0.34011 -0.32924 -0.32893 -0.32220 -0.32138 -0.31528 -0.31517 -0.31179 -0.30872 -0.30622 -0.30225 -0.29890 -0.29683 -0.29496 -0.28589 -0.27914 -0.26148 -0.26041 -0.18803 -0.18752 -0.15909 -0.02401 -0.01179 -0.00457 -0.00406 0.01326 0.01851 0.02981 0.03630 0.04693 0.05333 0.07477 0.08859 0.08970 0.08972 0.09707 0.10172 0.10312 0.10708 0.10970 0.11200 0.11385 0.11868 0.12281 0.12561 0.12607 0.13190 0.13834 0.14985 0.15218 0.15532 0.15896 0.16177 0.16431 0.16867 0.17066 0.17511 0.17512 0.18047 0.18061 0.18345 0.18653 0.19020 0.19367 0.19603 0.20099 0.20231 0.20719 0.21684 0.21690 0.22793 0.22850 0.23584 0.23679 0.24334 0.24959 0.25993 0.26002 0.27041 0.27720 0.27850 0.28462 0.28892 0.28933 0.29617 0.29865 0.30396 0.30516 0.32266 0.32803 0.33154 0.34452 0.35216 0.35362 0.35699 0.36038 0.36498 0.36786 0.38563 0.38805 0.39107 0.39559 0.40713 0.41604 0.41896 0.43058 0.43252 0.44523 0.45799 0.46067 0.47384 0.48352 0.50303 0.50818 0.50933 0.52531 0.54180 0.55412 0.56605 0.56828 0.57045 0.57907 0.59158 0.60216 0.60835 0.61859 0.63515 0.65423 0.65725 0.66431 0.68702 0.69708 0.70775 0.72462 0.75560 0.76775 0.78530 0.78767 0.81551 0.83386 0.85347 0.87295 0.89276 0.89589 0.90697 0.91321 0.91989 0.93329 0.93878 0.95750 0.95924 0.96921 0.98293 1.00136 1.02549 1.02701 1.03330 1.04907 1.05581 1.06759 1.06860 1.07542 1.08149 1.08197 1.08959 1.08991 1.09309 1.10964 1.11194 1.12923 1.13143 1.14737 1.16488 1.17029 1.18647 1.18746 1.20340 1.20800 1.22204 1.22623 1.24141 1.26431 1.27675 1.28673 1.30350 1.31101 1.33296 1.33547 1.35226 1.36204 1.39609 1.40050 1.54490 1.62705 5.21284 5.21371 5.22597 5.22629 5.37690 5.37904 7.46673 7.47525 22.43909 22.47765 22.52480 22.52537 22.60321 22.61051 22.62417 22.62907 22.63619 22.63971 22.64646 22.65186 22.66276 22.66812 22.67367 22.67535 31.50344 31.51024 31.54234 31.54440 191.71991 191.72958 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 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-0.12136 0.26903 -0.08781 -0.06018 0.13586 -0.18868 -0.00315 0.02760 0.16754 -0.28678 -0.40041 -0.21786 -0.18864 0.32098 0.14226 -0.51572 0.19693 0.26499 -0.23787 -0.30105 -0.01156 0.19453 0.07553 0.03201 -0.09961 0.06907 -0.16872 0.00442 -0.08567 0.15772 -0.27626 -0.18249 0.01582 -0.01596 0.06299 -0.03606 -0.06718 -0.22003 0.25089 -0.04370 -0.06509 -0.18666 -0.05035 -0.25769 -0.31905 -0.26784 0.38640 -0.28352 -0.16474 -0.13333 -0.00624 -0.16647 -0.06864 -0.14746 0.36460 0.05333 -0.27613 -0.37632 -0.18921 0.20915 -0.37284 0.10546 -0.24509 -0.25124 0.34251 -0.64081 -0.41401 0.50173 -0.10503 -0.49449 -0.42158 -0.74721 -0.40079 -0.61645 -0.33350 0.14194 -0.02678 -0.09491 -0.26564 -0.23041 0.04955 0.09156 0.13074 0.00617 -0.02139 0.04710 0.42481 0.50239 0.31367 1.37507 -1.45428 -0.20099 -0.41488 0.15578 -0.71127 0.50842 -0.37659 0.38259 -0.42010 0.30336 0.34462 0.29117 -0.02417 0.16710 -0.20885 0.14827 -0.34833 -0.23718 0.03543 0.30558 -0.25647 0.08384 -0.07661 0.07395 -0.25416 -0.04268 0.10644 0.02310 -0.02982 -0.13718 0.12350 -0.08521 0.08546 -0.05270 0.04414 0.22439 0.22950 -0.05600 0.05090 -0.03654 0.02834 -0.05992 -0.05921 -0.01311 0.01068 -0.03124 -0.00843 0.06652 -0.06784 -0.03841 -0.01728 -0.01636 -0.01019 0.01329 0.01159 -0.01051 -0.00285 -0.01165 -0.01250 -0.01276 0.01184 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.0001 -0.0005 0.0013 0.0014 -126.6383 -168.6502 -149.6967 -24.4624 -5.6362 4.0383 21.6901 -20.3218 -1.3683 -24.4624 -5.6362 4.0383 0.7118 -4.1454 6.5932 -0.0848 -0.9704 1.8950 0.4457 -1.3483 2.5514 0.3105 -12268.9555 -1638.6377 -967.3407 -157.3849 -365.0650 -121.8460 23.1907 -116.2636 -20.5339 -2615.9915 -2481.6412 -399.6248 33.8600 -10.3627 20.5296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.32799999999975 AuxInfo=1/0/N:21,22,13,14,15,16,11,12,19,20,17,18,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.2,12.2,17.1,18.1/rA:52SSNNN1N1CCCCCCCCCCC2C2CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s4;s1s7;s2s8;s7;s8;s9;s9;s10;s10;s5s7;s6s8;s1;s2;s19;s20;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6782408 0.0911684 0.0882973 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= 273 273 273 273 273 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 97570 LenC2= 16562 LenP2D= 49518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.40D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 272 272 272 272 272 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1640.85320625013 -1640.95723341826 -0.104027168125 -1641.20871953564 -0.251486117379 -1640.12873951419 1.079980021452 -1641.25912634519 -1.130386831001 -1641.38016744803 -0.121041102843 -1641.38166897663 -0.001501528601 -1641.38192893229 -0.000259955655 -1641.38195290828 -0.000023975992 -1641.38220935848 -0.000256450206 -1641.38221102746 -0.000001668980 -1641.38221003209 0.000000995377 -1641.38221117877 -0.000001146680 -1641.38221120096 -0.000000022196 -1641.38221120140 -0.000000000437 -1641.38221120144 -0.000000000036 -1641.38221120145 -0.000000000016 -1641.38221120 17 1.635933220468e+03 -8.306392777567e+03 2.803776623935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 402653184 MDV= 402472683 LenX= 402472683 LenY= 402384626 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.27172702e-05 -1.91765312e-04 4.97062385e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010782411 -0.018218246 -0.024763939 0.010782880 0.018223601 0.024760687 -0.021861223 0.013692781 0.009491824 0.021862542 -0.013692923 -0.009490695 -0.004100090 -0.083439429 0.025969910 0.004103604 0.083433486 -0.025987521 0.011798294 0.008319577 0.005944922 -0.011800411 -0.008316835 -0.005945953 0.003718479 -0.000410789 0.003742295 -0.003717561 0.000412740 -0.003746549 0.001412707 -0.004252173 -0.016605832 -0.001416189 0.004255727 0.016602053 0.007618081 -0.000988970 0.016565402 0.005835554 0.012622417 -0.005665730 -0.007619530 0.000985704 -0.016568783 -0.005831924 -0.012619820 0.005671544 0.008771483 0.077258660 -0.021728244 -0.008772158 -0.077251857 0.021746966 -0.002937919 0.007815343 0.016245845 0.002937471 -0.007812210 -0.016250917 -0.014827168 -0.002483424 -0.003506550 0.014827312 0.002478479 0.003511731 0.000563869 -0.004942996 -0.001055119 -0.000565583 0.004942447 0.001055734 0.000742442 0.003625016 0.000895271 0.003955593 -0.000970591 0.003771459 -0.003030872 -0.001051544 0.001238761 -0.000742318 -0.003629149 -0.000894362 0.003032746 0.001050473 -0.001239615 -0.003953533 0.000970625 -0.003770802 -0.001391893 -0.003808594 -0.001508931 0.002898817 0.001799706 -0.002057843 -0.005647545 0.003482285 -0.000981153 0.004758006 0.003480369 0.003625805 -0.003747603 -0.000698572 0.002775431 -0.000961612 -0.000127908 -0.001245162 -0.002900010 -0.001799849 0.002057055 0.005648434 -0.003482373 0.000983182 0.001390348 0.003807344 0.001508889 0.003746661 0.000697337 -0.002776386 -0.004757750 -0.003482083 -0.003624241 0.000959438 0.000130320 0.001247658 -0.001297935 0.000231846 -0.001308659 -0.001134088 0.000601889 -0.001026205 0.001131438 -0.000601828 0.001029203 0.001300880 -0.000236983 0.001309594 0.001707672 0.002308408 -0.002995362 0.001827183 -0.003410168 0.000761634 -0.003486944 0.001624804 0.003177069 -0.001824889 0.003411779 -0.000761782 -0.001709701 -0.002308189 0.002993600 0.003486927 -0.001625657 -0.003177192 0.083439429 0.015185063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1641.41021975181 -1641.41023068001 -0.000010928203 -1641.41023068887 -0.000000008854 -1641.41023073325 -0.000000044387 -1641.41023075967 -0.000000026415 -1641.41023076472 -0.000000005054 -1641.41023076483 -0.000000000103 -1641.41023076487 -0.000000000045 -1641.41023076 8 1.634619462028e+03 -8.229997311005e+03 2.766366777813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 402653184 MDV= 402472683 LenX= 402472683 LenY= 402384626 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.073227 -88.073224 -14.037318 -14.037304 -14.022599 -14.022594 -9.996135 -9.996128 -9.965426 -9.965422 -9.954424 -9.954419 -9.929900 -9.929898 -9.902578 -9.902575 -9.900982 -9.900970 -9.897897 -9.897896 -9.892756 -9.892752 -7.674153 -7.674149 -5.697649 -5.697646 -5.693004 -5.693001 -5.682956 -5.682952 -0.913002 -0.849499 -0.842087 -0.809421 -0.768366 -0.738501 -0.716652 -0.704700 -0.689580 -0.674291 -0.639436 -0.638037 -0.626646 -0.624577 -0.604999 -0.601743 -0.556393 -0.551682 -0.521730 -0.510763 -0.475834 -0.466572 -0.434291 -0.426215 -0.424861 -0.418717 -0.412764 -0.411413 -0.408262 -0.406356 -0.391876 -0.383342 -0.373911 -0.372611 -0.368864 -0.363886 -0.362002 -0.357481 -0.355934 -0.351366 -0.348343 -0.340309 -0.339332 -0.323873 -0.323453 -0.320951 -0.320813 -0.317992 -0.317932 -0.313294 -0.308046 -0.305057 -0.303621 -0.298435 -0.296230 -0.293137 -0.284684 -0.280036 -0.263017 -0.261109 -0.190736 -0.190492 -0.174545 -0.036290 -0.023585 -0.019316 -0.018907 -0.012046 -0.003914 0.008913 0.014769 0.043560 0.046553 0.058929 0.078075 0.085822 0.088666 0.094419 0.099913 0.100046 0.103009 0.103913 0.107700 0.109675 0.112208 0.114835 0.121540 0.122449 0.131296 0.132540 0.148676 0.148791 0.153309 0.155727 0.157901 0.157942 0.162686 0.163489 0.168611 0.170072 0.174957 0.174962 0.178630 0.181867 0.185422 0.185591 0.193111 0.193875 0.198235 0.203385 0.212550 0.212724 0.217544 0.219397 0.229139 0.229674 0.239882 0.246193 0.256626 0.258207 0.266278 0.272592 0.274750 0.282078 0.282704 0.289745 0.292247 0.295479 0.301604 0.303082 0.311441 0.321471 0.327043 0.332647 0.333921 0.337035 0.345503 0.347378 0.353516 0.354780 0.371550 0.373542 0.385683 0.386909 0.397547 0.411248 0.412532 0.422344 0.422641 0.437299 0.462487 0.463042 0.472683 0.477600 0.498411 0.501424 0.513428 0.519363 0.529542 0.533429 0.555947 0.558458 0.570839 0.572241 0.581835 0.582257 0.591969 0.602501 0.612197 0.627217 0.647365 0.650634 0.675196 0.684919 0.700612 0.702055 0.745615 0.760182 0.772456 0.777547 0.802939 0.808227 0.828021 0.839036 0.875269 0.887150 0.898545 0.903167 0.908570 0.911502 0.919796 0.933831 0.937610 0.955078 0.967415 0.975051 1.016794 1.022027 1.024894 1.039816 1.050297 1.064560 1.065261 1.076281 1.077246 1.081772 1.082323 1.085159 1.090573 1.107236 1.114091 1.114505 1.137330 1.137427 1.164224 1.170397 1.179990 1.187268 1.195231 1.203238 1.204027 1.217832 1.232667 1.257928 1.266191 1.268280 1.293009 1.298671 1.309372 1.320470 1.349762 1.355187 1.391007 1.394255 1.507548 1.627000 5.194355 5.194740 5.201749 5.202182 5.346892 5.348717 7.435119 7.443432 22.427981 22.469894 22.519081 22.519176 22.593006 22.599779 22.609845 22.611915 22.626352 22.627403 22.635967 22.637315 22.650974 22.653260 22.661276 22.661919 31.488409 31.492858 31.522303 31.536841 191.676092 191.685515 121.096200 121.096201 22.047991 22.047568 22.047516 22.047518 15.959531 15.960066 15.960808 15.961041 15.947398 15.947410 15.958219 15.958220 15.955828 15.955839 15.955364 15.955381 15.957338 15.957340 15.955687 15.955687 18.392831 18.392829 17.452417 17.452419 17.459970 17.459971 17.473258 17.473259 1.759144 2.099169 2.249090 1.675015 1.521343 1.637702 1.519672 1.467824 1.474654 1.616813 1.312668 1.327479 1.894812 1.899303 1.434394 1.455678 1.377844 1.460807 1.473193 1.630576 1.395957 1.566391 1.123034 1.114780 1.190828 1.127208 0.923333 0.965415 1.143094 1.329804 1.271798 1.049888 1.197203 1.167935 1.263315 1.056252 1.194847 1.126246 1.113962 1.063040 1.125033 1.199985 1.197392 1.273393 1.270959 1.314733 1.299980 1.115708 1.093142 1.572249 1.784055 1.499563 1.691849 1.533212 1.524579 1.527720 1.572056 1.666912 1.764854 1.753985 1.857451 1.858663 1.899638 1.866035 1.908587 1.796966 1.869325 2.105733 1.902950 1.998241 2.134314 1.739160 1.231788 1.702599 1.543787 1.158191 1.220660 1.056405 1.190052 1.378640 1.294261 1.367940 1.134997 1.179163 1.559686 1.320396 1.169009 1.029534 1.086638 1.429388 1.413147 1.322158 1.212281 1.235224 1.126599 1.208049 1.442778 1.296387 1.060431 1.216634 0.907004 0.909415 1.039719 1.068819 1.196075 1.329886 1.255367 1.236199 1.482594 1.474248 1.361195 1.391495 1.287087 1.646762 1.641307 1.626732 1.394391 1.357787 1.391905 1.450168 1.360654 1.490487 1.619687 1.192396 1.382878 1.444377 1.355536 1.431106 1.442181 1.533433 1.596983 1.441696 1.498182 1.776563 1.829393 1.835414 2.161034 1.669330 2.212702 2.228536 1.709362 1.870050 2.266031 2.237902 1.752830 1.969346 1.968624 2.338673 1.945782 1.725708 2.095360 2.290980 1.863054 1.952384 2.066615 2.139896 1.989768 1.974745 2.087768 2.369922 2.276763 2.217238 2.166964 2.157392 2.220444 2.269801 2.222165 2.049813 2.211401 2.356808 2.382020 2.362541 2.161081 1.931520 2.446114 1.959063 2.420383 2.419857 2.843387 2.410149 2.577248 3.828817 3.717412 2.745495 3.071743 3.053127 2.935764 3.099571 2.877984 3.006335 3.146268 3.028339 3.024729 3.132493 3.093968 3.048388 2.802394 2.696632 2.673733 2.759476 2.886964 2.595546 2.686671 2.617397 2.612694 2.781865 2.741552 3.132726 3.065336 2.793485 2.813704 2.669256 2.674069 2.705506 2.888176 2.820215 2.800603 2.755281 2.842283 2.741556 2.731689 2.753229 2.808205 2.917202 2.784771 2.651618 2.914169 3.009644 2.962046 3.275790 2.975160 3.018986 3.720676 3.674659 4.167972 3.964243 13.838972 13.838895 13.881254 13.880099 13.873222 13.874918 29.728517 29.731621 57.418969 57.416295 57.407084 57.406887 57.411753 57.413589 57.394320 57.400074 57.383855 57.380442 57.391434 57.397853 57.392461 57.391519 57.377937 57.385321 80.061951 80.060044 80.057247 80.077917 495.206219 495.216640 1.634619462028D+03 PT9236S 2018-04-10T14:14:06.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74103 1.22737 0.97744 1.00828 1.06491 0.87432 1.78882 1.80517 1.80300 0.21251 0.21012 0.21046 0.57697 0.78385 0.75617 0.29377 0.75052 0.69854 0.74103 1.22737 0.97744 1.00828 1.06490 0.87431 1.78882 1.80516 1.80301 0.21251 0.21012 0.21045 0.57696 0.78377 0.75626 0.29376 0.75036 0.69871 1.15955 0.83057 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0.84995 0.21713 0.24374 0.10577 1.17421 0.81420 0.72269 0.68776 0.92857 0.86495 0.93273 0.23992 0.11078 0.22470 1.17458 0.81355 0.77914 0.33212 0.79432 0.94600 0.80396 0.23116 0.14078 0.22684 1.17458 0.81355 0.77914 0.33212 0.79432 0.94598 0.80399 0.23116 0.14080 0.22682 1.17427 0.81425 0.72192 0.73812 0.82971 0.93068 0.90988 0.07251 0.22757 0.17814 1.17427 0.81425 0.72192 0.73813 0.82972 0.93067 0.90989 0.07251 0.22756 0.17815 1.17420 0.81436 0.72308 0.68325 0.87976 0.92848 0.91789 0.14671 0.20734 0.19865 1.17420 0.81436 0.72308 0.68325 0.87975 0.92849 0.91788 0.14669 0.20737 0.19864 0.49947 0.19753 0.49947 0.19754 0.51304 0.26109 0.50680 0.23503 0.50780 0.23514 0.51304 0.26108 0.50780 0.23514 0.50680 0.23505 0.50999 0.23099 0.50641 0.23828 0.51460 0.26318 0.51342 0.26639 0.51137 0.25367 0.51192 0.24804 0.50642 0.23829 0.51461 0.26318 0.50999 0.23099 0.51137 0.25368 0.51343 0.26640 0.51192 0.24801 0.51139 0.22549 0.51185 0.24560 0.51185 0.24561 0.51139 0.22549 0.51027 0.25646 0.50982 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5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74106 1.22732 0.97811 1.00822 1.06862 0.88981 1.78789 1.80616 1.80057 0.21291 0.21027 0.21115 0.56037 0.79179 0.71994 0.33069 0.81690 0.68238 0.74106 1.22732 0.97811 1.00822 1.06862 0.88980 1.78789 1.80617 1.80056 0.21291 0.21027 0.21116 0.56034 0.79197 0.71979 0.33061 0.81726 0.68213 1.15969 0.83042 0.85522 0.91045 0.81867 0.90717 1.20353 0.10495 0.14697 0.44838 1.15969 0.83042 0.85522 0.91048 0.81867 0.90717 1.20352 0.10493 0.14696 0.44838 1.16044 0.82960 0.95207 0.75735 0.81336 1.03559 0.86071 0.22086 0.16520 0.21500 1.16044 0.82960 0.95206 0.75739 0.81336 1.03548 0.86084 0.22089 0.16524 0.21497 1.17447 0.81381 0.73623 0.53324 0.82878 0.81211 0.89224 -0.06582 0.00016 -0.01505 1.17447 0.81381 0.73623 0.53323 0.82878 0.81211 0.89225 -0.06584 0.00017 -0.01495 1.17456 0.81388 0.71193 0.70612 0.77373 0.85246 0.86726 0.10117 0.08207 0.04499 1.17456 0.81388 0.71193 0.70610 0.77375 0.85251 0.86719 0.10113 0.08210 0.04501 1.17422 0.81426 0.72160 0.72818 0.95213 0.93643 0.82878 0.22729 0.22182 0.12000 1.17422 0.81426 0.72160 0.72817 0.95212 0.93642 0.82879 0.22726 0.22184 0.12000 1.17422 0.81426 0.72123 0.72035 0.93867 0.93641 0.84011 0.21373 0.23498 0.10743 1.17424 0.81424 0.72235 0.70222 0.92777 0.85142 0.93047 0.23471 0.11221 0.23086 1.17422 0.81426 0.72123 0.72035 0.93865 0.93642 0.84013 0.21379 0.23492 0.10743 1.17424 0.81424 0.72235 0.70223 0.92778 0.85140 0.93049 0.23469 0.11221 0.23090 1.17466 0.81357 0.78590 0.35719 0.77599 0.92862 0.79464 0.23745 0.12723 0.21968 1.17466 0.81357 0.78591 0.35717 0.77599 0.92853 0.79473 0.23743 0.12729 0.21955 1.17435 0.81425 0.72130 0.74959 0.81566 0.92517 0.88927 0.08082 0.22937 0.17771 1.17435 0.81425 0.72130 0.74959 0.81561 0.92521 0.88929 0.08083 0.22946 0.17761 1.17423 0.81438 0.72275 0.69202 0.86328 0.92925 0.91611 0.13173 0.21481 0.20164 1.17423 0.81438 0.72275 0.69203 0.86331 0.92928 0.91606 0.13177 0.21484 0.20157 0.50163 0.18386 0.50163 0.18380 0.51002 0.26840 0.50519 0.23766 0.50700 0.24075 0.51002 0.26839 0.50699 0.24075 0.50519 0.23767 0.50848 0.23542 0.50472 0.24464 0.51198 0.26799 0.50854 0.26070 0.50953 0.25914 0.51069 0.25448 0.50473 0.24466 0.51199 0.26798 0.50848 0.23541 0.50953 0.25914 0.50853 0.26066 0.51069 0.25448 0.51283 0.22370 0.51214 0.24648 0.51214 0.24647 0.51283 0.22370 0.50853 0.26084 0.50826 0.25938 0.50853 0.27117 0.50826 0.25939 0.50853 0.26084 0.50853 0.27117 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 S S N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.155832 0.155806 -0.385450 -0.385426 -0.010176 -0.010264 0.289832 0.289761 -0.128165 -0.128154 -0.724697 -0.724690 -0.701396 -0.700473 -0.701406 -0.700517 -0.214933 -0.214809 -0.577512 -0.577508 -0.660206 -0.660209 0.314518 0.314573 0.221583 0.257145 0.252255 0.221596 0.252255 0.257133 0.256100 0.250632 0.220024 0.230757 0.231328 0.234828 0.250607 0.220033 0.256113 0.231332 0.230806 0.234826 0.263476 0.241386 0.241391 0.263478 0.230637 0.232360 0.220299 0.232353 0.230637 0.220301 0.00000 -5.09460021e-05 4.59610574e-04 4.81636262e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 0.0012 0.0012 0.0017 -124.3921 -170.2469 -151.1397 -22.4865 -7.3476 5.0542 24.2008 -21.6540 -2.5468 -22.4865 -7.3476 5.0542 0.7424 -4.1312 6.6384 -0.0420 -0.9293 1.8881 0.4737 -1.3842 2.6026 0.2819 -12604.0500 -1670.3850 -1014.8926 -173.7367 -477.3141 -90.9703 54.8113 -153.8872 -4.1137 -2688.7334 -2590.1042 -412.1035 39.3449 -17.9161 22.4321 0 -1641.4102308 8.183E-9 1.273E-5 17.9927132,-16.0991935,-1.8935197,-16.7181419,-5.4627905,3.757638 C01 [X(C16H30N4S2)] -0.0000509 0.0004596 0.0004816 @ -0.000009715 -0.000009262 -0.000012608 0.000016873 0.000015717 0.000000331 -0.000009027 0.000063830 0.000020728 0.000012920 -0.000045542 -0.000034760 0.000007517 -0.000022216 0.000024560 0.000005435 0.000034898 0.000009921 0.000010950 -0.000009423 -0.000007927 -0.000002193 0.000021175 0.000052100 -0.000003728 0.000012325 0.000005855 0.000001721 -0.000008032 -0.000011345 0.000012064 -0.000001824 0.000007486 -0.000015411 -0.000007888 -0.000003540 -0.000005025 -0.000004439 0.000012420 0.000012410 0.000008237 -0.000003420 0.000006486 0.000005557 -0.000011803 -0.000014043 -0.000010792 0.000002768 -0.000021864 0.000013380 -0.000042200 -0.000008636 -0.000043178 -0.000017697 0.000018759 0.000004400 0.000018387 -0.000017765 -0.000002921 -0.000021465 -0.000003566 -0.000004524 -0.000002675 0.000004860 0.000003725 0.000004349 -0.000012737 0.000001796 0.000003114 0.000015243 -0.000001037 -0.000004911 -0.000007219 0.000002860 0.000006866 0.000005132 -0.000006661 0.000002515 0.000001006 0.000004544 -0.000004940 0.000009440 -0.000008225 -0.000004018 -0.000005613 -0.000003964 0.000005345 -0.000004876 0.000004199 -0.000001572 -0.000008465 -0.000001281 -0.000004780 0.000007656 0.000005680 0.000000404 -0.000006082 -0.000000206 -0.000000269 0.000002480 -0.000004137 0.000006050 0.000002253 0.000005451 0.000008226 0.000001105 -0.000001180 0.000002637 -0.000011636 -0.000010055 -0.000000754 0.000003013 -0.000001704 -0.000000543 0.000008886 -0.000005297 0.000004839 0.000000304 -0.000003664 -0.000005888 0.000002667 0.000006471 -0.000005986 -0.000001484 0.000005263 0.000004392 -0.000002107 -0.000006164 0.000001425 -0.000001306 0.000002181 0.000003932 0.000001080 -0.000002891 -0.000002955 0.000002280 0.000004447 -0.000001955 0.000000167 0.000005599 -0.000001043 0.000002870 0.000001029 0.000001434 0.000004962 0.000005267 0.000005418 -0.000002758 -0.000000806 -0.000001426 -0.000000478 -0.000005540 0.000000259 -0.000004804 -0.000005176 -0.000005279 312.32799999999975 AuxInfo=1/0/N:21,22,13,14,15,16,11,12,19,20,17,18,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.2,12.2,17.1,18.1/rA:52SSNNN1N1CCCCCCCCCCC2C2CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s4;s1s7;s2s8;s7;s8;s9;s9;s10;s10;s5s7;s6s8;s1;s2;s19;s20;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000291972 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C16H30N4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.32799999999975 0 1 AuxInfo=1/0/N:21,22,13,14,15,16,11,12,19,20,17,18,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.2,12.2,17.1,18.1/rA:52SSNNN1N1CCCCCCCCCCC2C2CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s4;s1s7;s2s8;s7;s8;s9;s9;s10;s10;s5s7;s6s8;s1;s2;s19;s20;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20863.inp" -scrdir="/scratch/" chk=000291972-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 000291972 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 32 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000282 0.000060 0.052784 0.017486 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.828155e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2187.6008537595 296 672 296 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 52 52 52 1.00e+00 60 F C16H30N4S2 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 0 312.32799999999975 AuxInfo=1/0/N:21,22,13,14,15,16,11,12,19,20,17,18,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.2,12.2,17.1,18.1/rA:52SSNNN1N1CCCCCCCCCCC2C2CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s4;s1s7;s2s8;s7;s8;s9;s9;s10;s10;s5s7;s6s8;s1;s2;s19;s20;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6782408 0.0911684 0.0882973 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= 20100 NPrTT= 97570 LenC2= 16562 LenP2D= 49518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.40D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 272 272 272 272 272 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1640.90444307734 -1640.98109550762 -0.076652430282 -1641.19619209849 -0.215096590875 -1640.32915485207 0.867037246419 -1641.32917000888 -1.000015156802 -1641.40952340870 -0.080353399829 -1641.41024685328 -0.000723444574 -1641.41037640193 -0.000129548652 -1641.41041519348 -0.000038791548 -1641.41019866416 0.000216529322 -1641.41020013163 -0.000001467471 -1641.41019891730 0.000001214325 -1641.41020033574 -0.000001418432 -1641.41020038883 -0.000000053092 -1641.41020038928 -0.000000000457 -1641.41020038928 0.000000000003 -1641.41020038929 -0.000000000011 -1641.41020039 17 1.634619624188e+03 -8.229997809723e+03 2.766367131386e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285550 IEndB= 285550 NGot= 939524096 MDV= 939343099 LenX= 939343099 LenY= 939255042 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523276 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= 710000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 3.10D+02 5.64D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 2.00D+02 2.15D+00. 156 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 1.00D+00 7.33D-02. 156 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 4.29D-04 1.48D-03. 73 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 3.83D-08 1.91D-05. 4 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 5.45D-12 1.26D-07. 1 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 1.16D-15 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 702 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.247 0.339 208.422 -0.106 1.668 187.857 436.628 -2.912 412.294 4.210 10.448 337.968 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7912.200S 2018-04-10T14:47:16.000+02:00 -88.07321 -88.07321 -14.03732 -14.03731 -14.02260 -14.02259 -9.99613 -9.99613 -9.96543 -9.96542 -9.95442 -9.95442 -9.92990 -9.92990 -9.90258 -9.90258 -9.90098 -9.90096 -9.89790 -9.89789 -9.89276 -9.89275 -7.67414 -7.67414 -5.69764 -5.69763 -5.69299 -5.69299 -5.68294 -5.68294 -0.91300 -0.84950 -0.84209 -0.80942 -0.76836 -0.73850 -0.71665 -0.70470 -0.68958 -0.67429 -0.63944 -0.63804 -0.62664 -0.62457 -0.60500 -0.60174 -0.55639 -0.55168 -0.52173 -0.51076 -0.47583 -0.46657 -0.43429 -0.42621 -0.42486 -0.41872 -0.41276 -0.41141 -0.40826 -0.40636 -0.39187 -0.38334 -0.37391 -0.37261 -0.36887 -0.36389 -0.36200 -0.35748 -0.35593 -0.35137 -0.34834 -0.34031 -0.33933 -0.32387 -0.32345 -0.32095 -0.32081 -0.31799 -0.31793 -0.31329 -0.30805 -0.30506 -0.30362 -0.29843 -0.29623 -0.29314 -0.28468 -0.28004 -0.26301 -0.26111 -0.19072 -0.19048 -0.17455 -0.03629 -0.02359 -0.01932 -0.01891 -0.01204 -0.00391 0.00892 0.01477 0.04357 0.04655 0.05893 0.07808 0.08582 0.08867 0.09442 0.09992 0.10005 0.10301 0.10391 0.10770 0.10968 0.11221 0.11484 0.12154 0.12245 0.13130 0.13254 0.14868 0.14879 0.15331 0.15573 0.15790 0.15795 0.16269 0.16349 0.16862 0.17007 0.17496 0.17496 0.17862 0.18187 0.18542 0.18559 0.19311 0.19388 0.19824 0.20339 0.21256 0.21273 0.21755 0.21940 0.22914 0.22968 0.23989 0.24619 0.25663 0.25821 0.26629 0.27260 0.27477 0.28208 0.28271 0.28975 0.29225 0.29549 0.30161 0.30309 0.31144 0.32147 0.32703 0.33266 0.33393 0.33705 0.34551 0.34738 0.35352 0.35479 0.37157 0.37356 0.38569 0.38692 0.39758 0.41125 0.41254 0.42235 0.42265 0.43733 0.46249 0.46305 0.47269 0.47761 0.49844 0.50142 0.51346 0.51935 0.52957 0.53346 0.55595 0.55847 0.57087 0.57221 0.58183 0.58227 0.59191 0.60247 0.61221 0.62721 0.64736 0.65062 0.67520 0.68491 0.70060 0.70206 0.74563 0.76021 0.77247 0.77757 0.80295 0.80823 0.82803 0.83904 0.87526 0.88714 0.89854 0.90317 0.90857 0.91150 0.91980 0.93383 0.93761 0.95507 0.96742 0.97506 1.01680 1.02203 1.02490 1.03981 1.05030 1.06456 1.06526 1.07628 1.07725 1.08178 1.08232 1.08517 1.09058 1.10723 1.11409 1.11451 1.13734 1.13743 1.16422 1.17040 1.17999 1.18727 1.19523 1.20324 1.20403 1.21783 1.23267 1.25792 1.26619 1.26828 1.29301 1.29867 1.30937 1.32048 1.34976 1.35520 1.39102 1.39427 1.50756 1.62703 5.19436 5.19475 5.20176 5.20219 5.34691 5.34873 7.43513 7.44344 22.42798 22.46990 22.51908 22.51918 22.59301 22.59978 22.60985 22.61192 22.62635 22.62740 22.63597 22.63731 22.65098 22.65326 22.66128 22.66192 31.48841 31.49286 31.52230 31.53684 191.67611 191.68553 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 S S N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.155866 0.155840 -0.385424 -0.385399 -0.010227 -0.010313 0.289978 0.289909 -0.128293 -0.128290 -0.724717 -0.724711 -0.701418 -0.700529 -0.701427 -0.700571 -0.214861 -0.214739 -0.577463 -0.577460 -0.660213 -0.660215 0.314511 0.314565 0.221575 0.257129 0.252231 0.221588 0.252230 0.257117 0.256096 0.250636 0.220011 0.230771 0.231353 0.234837 0.250613 0.220020 0.256110 0.231356 0.230820 0.234835 0.263464 0.241374 0.241379 0.263466 0.230640 0.232358 0.220300 0.232351 0.230640 0.220302 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 S S N N N N C C C C C C C C C C C C C C C C 0.155866 0.155840 -0.070913 -0.070833 -0.010227 -0.010313 0.289978 0.289909 -0.128293 -0.128290 0.006217 0.006225 0.025326 -0.003568 0.025315 -0.003559 -0.214861 -0.214739 -0.072626 -0.072616 0.023085 0.023077 0.00000 4.19454263e-05 4.83067454e-04 -4.60792434e-04 3.24247183e+02 3.39290065e-01 2.08422447e+02 -1.06270791e-01 1.66750148e+00 1.87856751e+02 -8.1120 -0.0015 -0.0008 0.0002 4.8732 5.9553 13.6696 21.7786 31.0908 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6664 21.7786 31.0907 34.8837 57.8171 66.6039 72.9002 73.0398 78.1716 92.9928 115.6742 124.7508 136.5501 145.3601 150.2942 169.0922 181.1375 195.9545 220.1733 234.4154 235.6528 239.1981 241.0451 242.0173 245.0893 264.5930 267.3147 277.5890 288.2178 290.5576 294.0418 294.9012 315.5710 335.4692 353.1432 356.1119 365.3805 392.9493 393.5779 421.6360 423.9739 436.5416 445.9225 537.8117 537.9807 574.0979 580.7997 611.4084 612.2480 634.3687 639.5396 690.8237 722.9981 793.8343 793.9010 798.4341 812.0544 844.0276 848.7921 927.7254 928.0304 937.0502 937.3710 949.1349 952.3581 992.0088 993.4991 993.9754 994.1264 1028.6094 1028.8823 1030.9125 1050.3591 1060.4420 1065.0069 1069.9994 1103.9469 1114.3140 1133.2747 1139.4732 1158.5445 1181.2779 1200.2420 1203.7055 1206.3875 1240.2494 1240.3436 1263.8724 1270.5250 1270.6713 1371.2342 1373.7677 1374.5771 1379.8648 1385.2111 1394.9596 1394.9798 1397.4851 1397.5380 1453.9674 1454.2711 1455.0536 1456.2603 1461.6222 1463.8781 1464.8949 1469.4647 1469.5445 1472.5699 1474.1322 1476.1151 1484.1757 1484.1997 1484.6118 1485.1662 1486.9554 1489.5549 1508.7446 2184.8699 2185.1592 2980.9068 2980.9339 2986.4921 2986.5405 2991.0037 2991.0108 2999.6268 2999.7530 3013.4472 3013.4552 3071.2375 3071.4056 3077.9031 3077.9042 3080.8977 3080.8996 3088.0416 3088.1207 3094.3875 3094.4201 3098.6896 3098.7573 3102.3639 3102.3999 3104.2650 3104.2762 3108.5403 3108.7566 3333.8290 3345.1068 3.8983 4.0053 4.1667 3.8116 5.3230 3.7894 1.9525 2.1079 4.2096 3.8930 8.5704 4.2496 5.3653 5.6604 5.2032 3.0306 2.0104 1.3635 1.7829 1.8504 1.7454 1.2520 1.5826 1.1601 1.2724 1.5826 1.5291 2.7895 1.6421 1.4232 2.1666 2.7327 2.9967 3.0992 2.9453 2.6581 3.0515 4.3949 3.6541 3.6152 3.6529 4.1825 5.3093 4.8784 4.9240 6.3162 5.0953 3.7757 4.4422 4.6960 4.2963 3.2942 4.8717 1.1165 1.1104 3.2531 1.7018 2.3158 2.4634 2.2266 2.1336 1.4441 1.4449 1.4356 3.0160 1.3428 1.3679 1.8022 1.7389 1.2367 1.2009 1.5402 4.0468 2.7289 2.3337 3.4086 1.8637 1.9060 2.0689 2.0484 2.4643 3.4257 2.9149 2.7422 3.0862 1.2460 1.2465 2.6833 1.2511 1.2592 1.2160 1.2051 1.1972 1.1838 1.1818 1.1997 1.1995 1.1846 1.1903 1.0566 1.0556 1.0709 1.0671 1.0549 1.0507 1.0582 1.0403 1.0400 1.0598 1.0537 1.0514 1.0480 1.0476 1.0495 1.0496 1.0584 1.0478 1.0892 12.6561 12.6394 1.0376 1.0376 1.0354 1.0354 1.0353 1.0353 1.0345 1.0345 1.0577 1.0577 1.0969 1.0969 1.1031 1.1031 1.0989 1.0989 1.0990 1.0989 1.1003 1.1004 1.1001 1.1001 1.0993 1.0993 1.1047 1.1047 1.1010 1.1009 1.0735 1.0741 0.0004 0.0011 0.0024 0.0027 0.0105 0.0099 0.0061 0.0066 0.0152 0.0198 0.0676 0.0390 0.0589 0.0705 0.0692 0.0511 0.0389 0.0308 0.0509 0.0599 0.0571 0.0422 0.0542 0.0400 0.0450 0.0653 0.0644 0.1266 0.0804 0.0708 0.1104 0.1400 0.1758 0.2055 0.2164 0.1986 0.2400 0.3998 0.3335 0.3787 0.3869 0.4696 0.6220 0.8314 0.8397 1.2265 1.0127 0.8316 0.9811 1.1134 1.0353 0.9263 1.5004 0.4145 0.4124 1.2219 0.6612 0.9720 1.0456 1.1291 1.0826 0.7471 0.7480 0.7620 1.6117 0.7786 0.7955 1.0491 1.0125 0.7709 0.7490 0.9644 2.6305 1.8081 1.5595 2.2993 1.3382 1.3944 1.5655 1.5670 1.9488 2.8165 2.4741 2.3410 2.6463 1.1292 1.1298 2.5253 1.1899 1.1979 1.3471 1.3400 1.3327 1.3280 1.3360 1.3754 1.3753 1.3631 1.3698 1.3160 1.3154 1.3359 1.3333 1.3278 1.3266 1.3380 1.3235 1.3233 1.3540 1.3491 1.3498 1.3601 1.3596 1.3628 1.3641 1.3788 1.3697 1.4608 35.5959 35.5585 5.4323 5.4324 5.4410 5.4411 5.4568 5.4569 5.4844 5.4848 5.6590 5.6591 6.0961 6.0964 6.1570 6.1570 6.1456 6.1456 6.1745 6.1745 6.2075 6.2079 6.2236 6.2237 6.2340 6.2341 6.2721 6.2722 6.2681 6.2685 7.0299 7.0810 3.2308 1.4732 0.8686 0.0001 5.9872 0.0012 1.4286 0.0953 6.5083 0.0002 0.0000 0.2360 0.0000 7.1519 0.0000 0.0000 2.5903 0.0000 1.4452 3.1720 0.0057 0.0004 0.6590 0.4066 0.0004 1.9300 0.0002 0.0000 1.0420 0.0035 0.7830 0.0010 1.0100 0.0000 0.2497 0.0000 2.4871 0.0001 8.9377 4.2603 0.0002 0.0000 2.4202 0.0344 4.5472 8.1911 0.0000 0.0013 2.5298 3.2173 0.0000 10.4336 0.0000 0.7344 14.9398 0.0001 86.5891 0.0000 7.4036 0.0035 9.8617 0.0323 1.5276 20.6696 0.0000 2.7036 0.0125 39.6037 0.0688 0.0193 1.4491 0.0001 20.1157 0.0000 12.1024 0.0001 253.1201 0.0001 76.5605 0.0002 19.5159 0.0000 6.2102 0.0000 12.9592 0.5861 1.5066 0.0000 48.3252 1.5370 112.5751 21.1409 0.0179 0.0024 120.7536 12.2456 15.5555 25.1679 0.1385 0.0031 6.7615 0.0016 5.1312 0.0001 17.6885 0.0016 27.9307 0.0002 15.4837 0.0035 21.5960 10.4163 0.1054 0.0078 44.2083 0.0005 19.0370 0.0000 0.0042 7.8077 13.9189 30.7837 75.3423 0.0507 31.8915 0.1099 19.7033 0.0830 35.7646 11.7531 47.4079 0.3090 0.0069 0.4461 31.2950 21.1877 44.7496 0.1814 1.5867 17.1819 0.0552 68.1160 8.6941 0.0127 0.1422 86.0629 28.7345 0.0439 0.0000 5.1488 16 16 7 7 7 7 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 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