Gaussian 09 GINC-KIMIK2028 CBGUSER 000290251 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 282.23409999999984 0 1 AuxInfo=1/0/N:15,16,17,11,12,13,14,22,23,20,21,6,7,18,19,9,10,8,4,5,2,3,1/E:(1,2,3)(4,5,6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:52NN2N2CCCCCC3C3CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;s1;s2s4;s3s5s9;s4;s4;s5;s5;s8;s8;s8;s2;s3s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9035.inp" -scrdir="/scratch/" chk=000290251.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 000290251 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 14 14 14 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 1 1 1 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 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 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 2 2 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 22 23 6 7 8 9 18 10 19 6 9 11 12 7 10 13 14 24 25 26 27 15 16 17 10 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 19 20 21 22 49 23 50 23 51 52 1.4891 1.4891 1.5101 1.3336 1.3862 1.3336 1.3862 1.5546 1.5418 1.5346 1.5483 1.5546 1.5418 1.5346 1.5483 1.1152 1.1123 1.1123 1.1152 1.5452 1.5434 1.5434 1.4695 1.0945 1.0943 1.1055 1.0992 1.0949 1.0927 1.0943 1.0945 1.1055 1.0949 1.0992 1.0927 1.0936 1.0944 1.0936 1.0971 1.0964 1.0934 1.0971 1.0934 1.0964 1.4218 1.4309 1.4309 1.3723 1.09 1.3723 1.09 1.4286 1.0896 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 6 6 7 9 10 6 6 6 9 9 11 7 7 7 10 10 13 1 1 1 4 4 24 1 1 1 5 5 26 1 1 1 15 15 16 2 2 4 3 3 5 4 4 4 28 28 29 4 4 4 31 31 32 5 5 5 34 34 35 5 5 5 37 37 38 8 8 8 40 40 41 8 8 8 43 43 44 8 8 8 46 46 47 2 2 19 3 3 18 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 8 8 18 19 9 11 12 11 12 12 10 13 14 13 14 14 4 24 25 24 25 25 5 26 27 26 27 27 15 16 17 16 17 17 4 10 10 5 9 9 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 43 44 45 44 45 45 46 47 48 47 48 48 19 20 20 18 21 21 22 49 49 23 50 50 23 51 51 22 52 52 109.7264 114.4445 114.4443 120.5408 120.5408 111.8645 112.5144 105.3803 108.2556 110.5101 108.2503 111.8642 112.5158 105.38 108.2553 110.5095 108.2504 111.2386 109.9072 112.7497 107.9335 109.0714 105.6888 111.2388 112.7487 109.9114 109.0682 107.9354 105.6867 112.6397 108.3399 108.3418 109.5772 109.5752 108.2614 113.0774 119.7839 127.1078 113.0769 119.7839 127.1083 111.5193 111.137 111.0704 108.0782 108.2296 106.6113 111.1684 111.9226 111.5265 106.177 107.2236 108.5602 111.1372 111.5192 111.0699 108.0759 106.6149 108.2288 111.9228 111.1682 111.5264 106.1772 108.56 107.2237 111.8391 111.1247 111.8415 107.1728 107.4299 107.1717 110.7029 112.0414 111.1534 107.1532 107.9225 107.6722 110.7038 111.1538 112.04 107.9309 107.1446 107.6726 119.6749 120.5275 119.7975 119.675 120.5275 119.7974 119.1585 118.5112 122.3302 119.1586 118.5112 122.3302 121.044 120.5872 118.3688 121.044 120.5873 118.3687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 18 18 9 9 19 19 10 10 9 9 9 11 11 11 12 12 12 6 6 11 11 12 12 6 6 6 9 9 9 12 12 12 6 6 6 9 9 9 11 11 11 10 10 10 13 13 13 14 14 14 7 7 13 13 14 14 7 7 7 10 10 10 14 14 14 7 7 7 10 10 10 13 13 13 1 1 1 16 16 16 17 17 17 1 1 1 15 15 15 17 17 17 1 1 1 15 15 15 16 16 16 2 2 4 4 2 2 20 20 2 2 19 19 3 3 18 18 18 18 49 49 19 19 50 50 20 20 51 51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 18 18 10 10 19 19 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 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 17 17 17 17 17 17 17 17 17 10 10 10 10 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 4 24 25 4 24 25 5 26 27 5 26 27 15 16 17 15 16 17 4 10 19 20 5 9 18 21 1 24 25 1 24 25 1 24 25 2 10 2 10 2 10 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 26 27 1 26 27 1 26 27 3 9 3 9 3 9 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 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 3 5 3 5 3 21 3 21 22 49 22 49 23 50 23 50 23 51 23 51 22 52 22 52 21 52 21 52 -89.0835 151.4385 33.8115 140.6846 21.2066 -96.4205 89.0858 -33.8045 -151.431 -140.6822 96.4276 -21.1989 63.9242 -174.6942 -57.4562 -63.9471 57.4345 174.6725 178.3333 0.2155 -0.2183 179.8667 -178.3394 -0.2192 0.2159 -179.8676 73.8671 -165.486 -51.1167 -48.2546 72.3923 -173.2384 -166.0049 -45.358 69.0114 135.8529 -46.1954 -99.6178 78.3339 18.7728 -163.2755 179.2571 -60.0746 58.4418 55.1159 175.7842 -65.6994 -64.7028 55.9655 174.4819 177.9668 -63.4849 58.3576 -61.0165 57.5319 179.3744 57.3774 175.9258 -62.2317 -73.8676 51.1128 165.479 48.2544 173.2348 -72.399 166.0055 -69.0141 45.352 -135.8583 46.1876 99.6111 -78.3431 -18.7792 163.2667 60.088 -179.2465 -58.4326 -175.7704 -55.105 65.7089 -55.9525 64.7129 -174.4732 63.4866 -177.9648 -58.3557 -57.5292 61.0193 -179.3715 -175.9225 -57.3739 62.2352 -60.3562 179.9188 60.1935 178.9689 59.2438 -60.4815 60.3199 -59.4052 -179.1305 53.8075 -65.7409 173.7397 177.0583 57.5099 -63.0094 -63.4822 176.9695 56.4501 -53.9591 -173.9028 65.5781 -177.2099 62.8464 -57.6728 63.3293 -56.6144 -177.1335 0.0035 177.8349 -177.8252 0.0062 0.0029 -179.9143 179.9184 0.0013 179.918 -0.0564 0.0032 -179.9713 -179.9213 0.0534 -0.0049 179.9699 -0.0041 -179.9852 179.9693 -0.0118 0.004 179.9853 -179.9697 0.0116 0.0005 -179.9812 179.982 0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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= 19306 NPrTT= 96711 LenC2= 17231 LenP2D= 54312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.92D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00229 0.00230 0.00230 0.00268 0.00303 0.00309 0.00451 0.00522 0.00617 0.00711 0.01068 0.01246 0.01549 0.01744 0.01760 0.01860 0.01936 0.01952 0.02079 0.02085 0.02106 0.02165 0.02264 0.02783 0.03162 0.04104 0.04197 0.05060 0.05201 0.05239 0.05247 0.05415 0.05439 0.05444 0.05455 0.05456 0.05498 0.05525 0.05534 0.05535 0.05580 0.05592 0.05604 0.05643 0.05690 0.05695 0.05809 0.06080 0.06361 0.07096 0.07214 0.09530 0.09556 0.09832 0.10038 0.12694 0.13744 0.14804 0.14870 0.15361 0.15539 0.15808 0.15876 0.15989 0.15993 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 0.16002 0.16034 0.16088 0.16110 0.16280 0.16315 0.17057 0.19343 0.22000 0.22483 0.22576 0.24496 0.24911 0.24999 0.25056 0.25787 0.26880 0.27380 0.27657 0.27794 0.27907 0.27954 0.28285 0.28896 0.28993 0.29005 0.29939 0.31162 0.32056 0.32262 0.32305 0.32358 0.32971 0.33077 0.33709 0.33775 0.33869 0.33906 0.34000 0.34008 0.34165 0.34254 0.34293 0.34294 0.34303 0.34320 0.34349 0.34373 0.34396 0.34415 0.34461 0.34503 0.34579 0.34797 0.34808 0.34854 0.34856 0.36114 0.36184 0.36980 0.38015 0.38892 0.40775 0.41406 0.45928 0.46047 0.48590 0.49777 0.56371 0.56692 RFO step: Lambda=-2.46977310D-07. 1 2 3 0.00125786 0.00000104 0.00000000 0.00000118 0.00000079 0.00000079 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 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 2.78459 2.78459 2.86994 2.56142 2.60639 2.56143 2.60638 2.94510 2.93513 2.94464 2.94309 2.94517 2.93518 2.94466 2.94308 2.08235 2.11567 2.11567 2.08229 2.94820 2.93630 2.93632 2.79134 2.08714 2.09097 2.08346 2.07718 2.09035 2.09121 2.09098 2.08713 2.08346 2.09034 2.07718 2.09121 2.08989 2.09015 2.08991 2.08678 2.08634 2.08800 2.08678 2.08804 2.08633 2.71867 2.70141 2.70141 2.64168 2.06849 2.64168 2.06849 2.71087 2.07040 2.07040 1.91824 2.02602 2.02664 2.10721 2.10722 2.02149 1.92156 1.83969 1.87383 1.91174 1.89249 2.02163 1.92147 1.83969 1.87382 1.91168 1.89250 2.02662 1.91047 1.93833 1.83974 1.88193 1.85719 2.02646 1.93842 1.91053 1.88197 1.83961 1.85730 1.95328 1.91215 1.91173 1.91254 1.91280 1.85894 1.95972 2.08485 2.23607 1.95966 2.08482 2.23616 1.92441 1.91465 1.94107 1.89200 1.90867 1.88191 1.93707 1.94013 1.91013 1.87736 1.90563 1.89256 1.91464 1.92444 1.94103 1.89197 1.88194 1.90869 1.94010 1.93708 1.91011 1.87735 1.89259 1.90563 1.93741 1.93465 1.93733 1.88294 1.88644 1.88294 1.92170 1.97419 1.91096 1.89326 1.89499 1.86654 1.92146 1.91108 1.97434 1.89507 1.89301 1.86667 2.09111 2.10075 2.09132 2.09112 2.10075 2.09131 2.08583 2.06606 2.13130 2.08583 2.06606 2.13130 2.10604 2.09477 2.08237 2.10604 2.09477 2.08238 -1.48297 2.72065 0.67511 2.45604 0.37648 -1.66906 1.48276 -0.67534 -2.72110 -2.45657 1.66852 -0.37724 1.14370 -3.01448 -0.98135 -1.15087 0.97414 3.00727 3.07836 0.00730 -0.00745 3.13895 -3.07855 -0.00745 0.00735 -3.13899 1.13501 -3.03050 -1.05207 -0.99447 1.12320 3.10163 -3.03209 -0.91441 1.06402 2.61837 -0.60130 -1.51015 1.55337 0.54138 -2.67828 -3.13452 -1.05205 1.02830 0.93390 3.01637 -1.18646 -1.13014 0.95233 3.03268 3.09978 -1.09468 0.99539 -0.99732 1.09140 -3.10172 1.04249 3.13121 -1.06190 -1.13479 1.05233 3.03083 0.99471 -3.10136 -1.12285 3.03229 -1.06377 0.91473 -2.61855 0.60109 1.51000 -1.55355 -0.54150 2.67813 1.05234 3.13478 -1.02802 -3.01597 -0.93353 1.18686 -0.95200 1.13044 -3.03236 1.09518 -3.09930 -0.99490 -1.09104 0.99766 3.10207 -3.13081 -1.04211 1.06230 -1.04934 3.14150 1.04921 3.10906 1.01671 -1.07558 1.07510 -1.01725 -3.10954 0.88971 -1.23163 2.97188 3.03899 0.91766 -1.16202 -1.17651 2.98534 0.90567 -0.89597 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-0.00002 0.00021 0.00002 -0.00007 -0.00010 -0.00005 0.00007 0.00025 0.00001 -0.00010 -0.00015 -0.00009 0.00015 0.00018 -0.00014 0.00004 -0.00009 -0.00015 0.00008 -0.00010 0.00021 -0.00004 -0.00008 -0.00009 -0.00007 0.00009 -0.00002 -0.00007 0.00010 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00073 -0.00102 -0.00083 -0.00024 -0.00053 -0.00035 0.00059 0.00072 0.00080 -0.00003 0.00010 0.00018 -0.00151 -0.00129 -0.00172 -0.00086 -0.00064 -0.00107 0.00003 -0.00004 0.00002 -0.00005 -0.00001 0.00000 -0.00002 0.00005 0.00075 0.00082 0.00091 0.00054 0.00061 0.00071 0.00066 0.00073 0.00083 -0.00065 -0.00057 -0.00047 -0.00040 -0.00025 -0.00018 -0.00049 -0.00053 -0.00046 -0.00025 -0.00029 -0.00023 -0.00071 -0.00075 -0.00068 -0.00124 -0.00121 -0.00133 -0.00177 -0.00174 -0.00186 -0.00132 -0.00129 -0.00141 -0.00062 -0.00079 -0.00067 -0.00042 -0.00058 -0.00047 -0.00057 -0.00074 -0.00062 0.00062 0.00061 0.00044 0.00043 0.00025 0.00024 0.00047 0.00042 0.00038 0.00029 0.00024 0.00020 0.00073 0.00067 0.00064 0.00123 0.00127 0.00135 0.00169 0.00172 0.00181 0.00128 0.00131 0.00140 -0.00011 -0.00020 -0.00025 -0.00038 -0.00047 -0.00052 -0.00003 -0.00012 -0.00017 -0.00085 -0.00113 -0.00095 -0.00077 -0.00105 -0.00087 -0.00070 -0.00097 -0.00080 -0.00185 -0.00179 -0.00175 -0.00186 -0.00180 -0.00176 -0.00187 -0.00181 -0.00177 0.00003 0.00004 -0.00005 -0.00004 0.00002 -0.00006 0.00008 0.00001 0.00008 0.00003 0.00001 -0.00003 -0.00009 -0.00004 -0.00002 0.00003 -0.00002 -0.00004 0.00003 0.00001 0.00001 0.00004 -0.00004 -0.00001 0.00000 -0.00002 0.00003 0.00000 2.78456 2.78456 2.87002 2.56139 2.60639 2.56140 2.60639 2.94503 2.93531 2.94433 2.94319 2.94515 2.93537 2.94436 2.94318 2.08240 2.11549 2.11550 2.08230 2.94827 2.93641 2.93643 2.79122 2.08710 2.09088 2.08337 2.07711 2.09020 2.09120 2.09090 2.08709 2.08338 2.09019 2.07712 2.09119 2.08981 2.09006 2.08983 2.08671 2.08628 2.08793 2.08671 2.08798 2.08625 2.71864 2.70142 2.70142 2.64155 2.06846 2.64155 2.06846 2.71076 2.07037 2.07037 1.91799 2.02577 2.02666 2.10732 2.10733 2.02104 1.92177 1.83945 1.87411 1.91203 1.89241 2.02125 1.92166 1.83943 1.87406 1.91198 1.89241 2.02639 1.91042 1.93828 1.84011 1.88202 1.85709 2.02618 1.93840 1.91052 1.88204 1.83992 1.85724 1.95318 1.91235 1.91173 1.91266 1.91302 1.85849 1.95977 2.08481 2.23607 1.95970 2.08477 2.23617 1.92453 1.91465 1.94097 1.89190 1.90864 1.88202 1.93728 1.94011 1.91015 1.87728 1.90558 1.89247 1.91464 1.92456 1.94095 1.89187 1.88205 1.90864 1.94008 1.93729 1.91013 1.87728 1.89249 1.90559 1.93749 1.93490 1.93734 1.88284 1.88629 1.88284 1.92185 1.97436 1.91082 1.89329 1.89490 1.86639 1.92154 1.91099 1.97455 1.89503 1.89293 1.86658 2.09104 2.10084 2.09129 2.09105 2.10085 2.09128 2.08584 2.06606 2.13129 2.08584 2.06606 2.13129 2.10606 2.09476 2.08237 2.10606 2.09475 2.08237 -1.48370 2.71963 0.67428 2.45580 0.37595 -1.66940 1.48334 -0.67462 -2.72030 -2.45660 1.66862 -0.37706 1.14219 -3.01576 -0.98307 -1.15173 0.97351 3.00620 3.07839 0.00726 -0.00743 3.13890 -3.07856 -0.00745 0.00733 -3.13894 1.13576 -3.02968 -1.05115 -0.99393 1.12382 3.10234 -3.03143 -0.91368 1.06484 2.61772 -0.60187 -1.51062 1.55297 0.54114 -2.67846 -3.13501 -1.05259 1.02784 0.93365 3.01607 -1.18669 -1.13084 0.95158 3.03200 3.09854 -1.09589 0.99406 -0.99909 1.08966 -3.10357 1.04117 3.12992 -1.06331 -1.13542 1.05154 3.03016 0.99429 -3.10194 -1.12332 3.03172 -1.06451 0.91411 -2.61793 0.60170 1.51044 -1.55312 -0.54126 2.67837 1.05281 3.13520 -1.02764 -3.01568 -0.93329 1.18706 -0.95128 1.13112 -3.03172 1.09641 -3.09803 -0.99355 -1.08935 0.99938 3.10387 -3.12953 -1.04079 1.06369 -1.04945 3.14130 1.04896 3.10869 1.01624 -1.07609 1.07507 -1.01737 -3.10971 0.88885 -1.23276 2.97093 3.03822 0.91661 -1.16289 -1.17721 2.98437 0.90487 -0.89782 -2.97998 1.22323 -3.04702 1.15401 -0.92597 1.16864 -0.91351 -2.99349 0.00017 3.05883 -3.05853 0.00013 0.00013 -3.13681 3.13701 0.00007 3.13685 -0.00511 0.00000 3.14122 -3.13700 0.00498 -0.00009 -3.14129 -0.00004 -3.14133 -3.14125 0.00064 0.00004 3.14134 3.14123 -0.00066 0.00003 -3.14127 3.14132 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000019 0.006238 0.001258 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.431296e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 2 2 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 22 23 6 7 8 9 18 10 19 6 9 11 12 7 10 13 14 24 25 26 27 15 16 17 10 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 19 20 21 22 49 23 50 23 51 52 1.4735 1.4735 1.5187 1.3554 1.3792 1.3555 1.3792 1.5585 1.5532 1.5582 1.5574 1.5585 1.5532 1.5582 1.5574 1.1019 1.1196 1.1196 1.1019 1.5601 1.5538 1.5538 1.4771 1.1045 1.1065 1.1025 1.0992 1.1062 1.1066 1.1065 1.1045 1.1025 1.1062 1.0992 1.1066 1.1059 1.1061 1.1059 1.1043 1.104 1.1049 1.1043 1.1049 1.104 1.4387 1.4295 1.4295 1.3979 1.0946 1.3979 1.0946 1.4345 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 6 6 7 9 10 6 6 6 9 9 11 7 7 7 10 10 13 1 1 1 4 4 24 1 1 1 5 5 26 1 1 1 15 15 16 2 2 4 3 3 5 4 4 4 28 28 29 4 4 4 31 31 32 5 5 5 34 34 35 5 5 5 37 37 38 8 8 8 40 40 41 8 8 8 43 43 44 8 8 8 46 46 47 2 2 19 3 3 18 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 8 8 18 19 9 11 12 11 12 12 10 13 14 13 14 14 4 24 25 24 25 25 5 26 27 26 27 27 15 16 17 16 17 17 4 10 10 5 9 9 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 43 44 45 44 45 45 46 47 48 47 48 48 19 20 20 18 21 21 22 49 49 23 50 50 23 51 51 22 52 52 109.9072 116.0823 116.118 120.7342 120.7348 115.8227 110.0973 105.4063 107.3625 109.5347 108.4316 115.8309 110.0922 105.4065 107.3618 109.5314 108.4321 116.1166 109.4617 111.0581 105.4093 107.8264 106.409 116.1077 111.0633 109.4652 107.8287 105.4018 106.4153 111.9149 109.5582 109.5343 109.5803 109.5955 106.5093 112.2839 119.453 128.1171 112.2805 119.4513 128.1223 110.2606 109.7013 111.2153 108.4035 109.3586 107.8257 110.9857 111.1612 109.4423 107.5648 109.1843 108.4357 109.7007 110.2626 111.213 108.4021 107.8271 109.3596 111.1594 110.9868 109.4414 107.5644 108.4374 109.1848 111.0056 110.8471 111.0011 107.8846 108.0851 107.8843 110.1051 113.1126 109.4899 108.4757 108.5747 106.9449 110.0913 109.497 113.1214 108.5798 108.4616 106.9523 119.8118 120.3641 119.8236 119.8122 120.364 119.8232 119.5094 118.3763 122.1144 119.5094 118.3763 122.1144 120.6671 120.0216 119.3113 120.6674 120.0213 119.3113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 18 18 9 9 19 19 10 10 9 9 9 11 11 11 12 12 12 6 6 11 11 12 12 6 6 6 9 9 9 12 12 12 6 6 6 9 9 9 11 11 11 10 10 10 13 13 13 14 14 14 7 7 13 13 14 14 7 7 7 10 10 10 14 14 14 7 7 7 10 10 10 13 13 13 1 1 1 16 16 16 17 17 17 1 1 1 15 15 15 17 17 17 1 1 1 15 15 15 16 16 16 2 2 4 4 2 2 20 20 2 2 19 19 3 3 18 18 18 18 49 49 19 19 50 50 20 20 51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 18 18 10 10 19 19 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 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 17 17 17 17 17 17 17 17 17 10 10 10 10 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 4 24 25 4 24 25 5 26 27 5 26 27 15 16 17 15 16 17 4 10 19 20 5 9 18 21 1 24 25 1 24 25 1 24 25 2 10 2 10 2 10 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 26 27 1 26 27 1 26 27 3 9 3 9 3 9 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 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 3 5 3 5 3 21 3 21 22 49 22 49 23 50 23 50 23 51 23 51 22 52 22 52 21 52 21 -84.9681 155.8818 38.6811 140.7209 21.5708 -95.6299 84.9557 -38.6939 -155.9074 -140.7512 95.5992 -21.6143 65.5293 -172.7167 -56.2272 -65.9397 55.8142 172.3037 176.3772 0.4182 -0.4267 179.8485 -176.388 -0.4268 0.4214 -179.8509 65.0315 -173.6347 -60.279 -56.979 64.3548 177.7105 -173.7258 -52.392 60.9637 150.0216 -34.4517 -86.5251 89.0016 31.0191 -153.4542 -179.5946 -60.2782 58.9175 53.5086 172.825 -67.9793 -64.7521 54.5642 173.76 177.6045 -62.7207 57.0316 -57.1423 62.5325 -177.7152 59.7303 179.4051 -60.8426 -65.0189 60.2938 173.654 56.9925 -177.6948 -64.3346 173.7375 -60.9498 52.4104 -150.0317 34.4397 86.5166 -89.012 -31.0259 153.4455 60.2944 179.6097 -58.9012 -172.8025 -53.4872 68.0019 -54.5458 64.7695 -173.7414 62.7492 -177.577 -57.0035 -62.5119 57.1619 177.7353 -179.3821 -59.7083 60.8652 -60.1226 179.9947 60.1153 178.1362 58.2534 -61.626 61.5988 -58.284 -178.1633 50.9765 -70.567 170.2764 174.1215 52.578 -66.5786 -67.4089 171.0476 51.891 -51.3355 -170.6376 70.1858 -174.4747 66.2232 -52.9533 67.0656 -52.2365 -171.413 0.008 175.2558 -175.2378 0.01 0.0064 -179.7228 179.7327 0.0034 179.724 -0.2946 -0.0007 179.9807 -179.7315 0.2879 -0.0038 -179.9843 -0.0016 -179.9827 -179.9823 0.0366 0.0014 179.9831 179.9813 -0.0371 0.0013 -179.9805 179.9825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.23409999999984 AuxInfo=1/0/N:15,16,17,11,12,13,14,22,23,20,21,6,7,18,19,9,10,8,4,5,2,3,1/E:(1,2,3)(4,5,6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:52NN2N2CCCCCC3C3CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;s1;s2s4;s3s5s9;s4;s4;s5;s5;s8;s8;s8;s2;s3s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5570912 0.1650566 0.1405384 -9.94007 -9.93980 -9.93591 -9.91150 -9.91123 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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 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 0.9858 -0.0003 -0.5888 1.1483 -122.0609 -140.5299 -142.6674 0.0081 -0.5818 -0.0039 13.0251 -5.4438 -7.5813 0.0081 -0.5818 -0.0039 -141.8937 -0.1077 8.9630 -26.6004 -0.0742 -8.0701 -14.2473 -0.0214 1.9560 0.0122 -7218.8144 -2244.4224 -745.6997 -0.9773 54.0131 -1.2269 1.2072 -4.0320 1.2161 -1633.1874 -1556.4965 -500.0888 0.1568 -1.7969 -0.4651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.23409999999984 AuxInfo=1/0/N:15,16,17,11,12,13,14,22,23,20,21,6,7,18,19,9,10,8,4,5,2,3,1/E:(1,2,3)(4,5,6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:52NN2N2CCCCCC3C3CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;s1;s2s4;s3s5s9;s4;s4;s5;s5;s8;s8;s8;s2;s3s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5528646 0.1608102 0.1361035 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= 273 273 274 276 276 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 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= 19306 NPrTT= 96711 LenC2= 17182 LenP2D= 53877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.41D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 275 275 275 275 276 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -941.958684836024 -942.145217321854 -0.186532485830 -942.425994664242 -0.280777342389 -942.427215147140 -0.001220482897 -942.451147792513 -0.023932645373 -942.452635426978 -0.001487634465 -942.452756496579 -0.000121069600 -942.452774914526 -0.000018417947 -942.452788683540 -0.000013769014 -942.452789837635 -0.000001154095 -942.452789709376 0.000000128259 -942.452790212697 -0.000000503320 -942.452790234102 -0.000000021405 -942.452790235651 -0.000000001549 -942.452790235760 -0.000000000109 -942.452790235779 -0.000000000019 -942.452790236 16 9.382572974328e+02 -6.307298906501e+03 2.367452979814e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306118. IVT= 270942 IEndB= 270942 NGot= 939524096 MDV= 73286619 LenX= 73286619 LenY= 73203234 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.87855138e-01 -1.13908833e-04 -2.31656073e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 7 7 7 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 1 1 1 0.002466339 -0.000041005 -0.020768312 -0.018276026 -0.006757395 -0.001516258 -0.018278750 0.006735791 -0.001537197 0.000139531 -0.006211788 -0.009580161 0.000118076 0.006187633 -0.009597107 0.007828680 -0.000120463 0.010976513 0.007817761 0.000141564 0.010972768 0.001574878 -0.000008987 0.003220534 0.008236878 -0.001050505 -0.000293372 0.008243494 0.001056512 -0.000300160 0.007507053 0.007467263 0.007399419 -0.011421056 -0.001283606 0.004679032 0.007508126 -0.007435219 0.007421936 -0.011417371 0.001284995 0.004681556 0.001451860 -0.000005039 -0.001110466 -0.001116296 0.000095948 0.002499212 -0.001148315 -0.000101205 0.002477199 0.001814425 -0.009689362 0.000546038 0.001803955 0.009693428 0.000515299 0.019067969 -0.008679842 0.001465286 0.019060255 0.008701743 0.001438508 -0.017354701 0.006720714 -0.001320663 -0.017347773 -0.006742057 -0.001300225 -0.007175402 0.006243621 0.002402380 -0.001203969 0.001983260 -0.001525687 -0.001198326 -0.001993232 -0.001510980 -0.007141527 -0.006230490 0.002435606 -0.006441471 -0.002800309 0.002051781 0.005182927 -0.006231876 -0.000525413 -0.001050858 -0.010706056 -0.001210224 -0.002000157 0.000462171 0.000728779 -0.001503689 0.000673283 -0.006691633 0.009805665 -0.002003034 0.001028922 0.005178317 0.006236320 -0.000544033 -0.006444085 0.002799746 0.002039045 -0.001059051 0.010707028 -0.001243065 -0.001504671 -0.000694903 -0.006692315 -0.001998902 -0.000461267 0.000731085 0.009801928 0.002016809 0.001015986 -0.003446247 -0.007007515 -0.002696910 0.007833977 0.000012282 0.000324072 -0.003467192 0.006998816 -0.002730360 -0.002125725 -0.001380702 0.004585440 0.002032272 0.004245144 -0.002247853 0.007393826 -0.001258216 -0.001310706 -0.002107293 0.001402805 0.004609990 0.007400204 0.001252018 -0.001319361 0.002047899 -0.004222287 -0.002205137 0.000691167 -0.002985027 0.000019936 0.000688005 0.002985855 0.000010866 -0.003231768 -0.002782050 -0.000245347 -0.003234851 0.002778688 -0.000254245 0.020768312 0.006137355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -942.467815199645 -942.467897440069 -0.000082240424 -942.467896750045 0.000000690024 -942.467511541059 0.000385208986 -942.467512382558 -0.000000841500 -942.467512039269 0.000000343289 -942.467512557388 -0.000000518119 -942.467512569280 -0.000000011892 -942.467512570254 -0.000000000974 -942.467512570373 -0.000000000120 -942.467512570423 -0.000000000050 -942.467512570367 0.000000000056 -942.467512570 12 9.374977571083e+02 -6.263164240637e+03 2.345826208776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306118. IVT= 270942 IEndB= 270942 NGot= 939524096 MDV= 73286619 LenX= 73286619 LenY= 73203234 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.000799 -14.000791 -13.980266 -9.951658 -9.951510 -9.942357 -9.942129 -9.940676 -9.916176 -9.915927 -9.914860 -9.914850 -9.910703 -9.910681 -9.910644 -9.910623 -9.881480 -9.881413 -9.880720 -9.874783 -9.874768 -9.870141 -9.870137 -0.895206 -0.835547 -0.828215 -0.777754 -0.737248 -0.731053 -0.705585 -0.680025 -0.672685 -0.628271 -0.617238 -0.610499 -0.606928 -0.600220 -0.599365 -0.583573 -0.568918 -0.543644 -0.511273 -0.496633 -0.482928 -0.481091 -0.457652 -0.437658 -0.427129 -0.421680 -0.410098 -0.398455 -0.396343 -0.395814 -0.387162 -0.386008 -0.378611 -0.378497 -0.366595 -0.354695 -0.345652 -0.344277 -0.339120 -0.334725 -0.330782 -0.329402 -0.324062 -0.323509 -0.318356 -0.314274 -0.309474 -0.305398 -0.303937 -0.294369 -0.292215 -0.289900 -0.285514 -0.282035 -0.276490 -0.276201 -0.267066 -0.227666 -0.226685 -0.215669 -0.184888 -0.157486 -0.094322 -0.053070 -0.025773 0.027558 0.065660 0.085725 0.091867 0.093237 0.095514 0.103596 0.107166 0.111399 0.116932 0.117413 0.123804 0.124843 0.125860 0.128910 0.133518 0.137056 0.138437 0.142350 0.142704 0.150757 0.151088 0.156282 0.164278 0.165015 0.172798 0.173482 0.174752 0.178905 0.180072 0.189179 0.193202 0.200278 0.200623 0.205363 0.209838 0.212514 0.219329 0.220106 0.224139 0.227715 0.232246 0.236531 0.244808 0.251994 0.255497 0.258516 0.262993 0.264258 0.269659 0.270181 0.277099 0.279106 0.290602 0.292148 0.306495 0.306867 0.309396 0.311549 0.325757 0.328659 0.331851 0.335948 0.339795 0.348234 0.349910 0.353254 0.362108 0.366337 0.367344 0.371395 0.372496 0.377763 0.381763 0.384331 0.386645 0.391016 0.393031 0.408614 0.409891 0.412424 0.415566 0.423916 0.424091 0.430923 0.442053 0.447499 0.455677 0.460358 0.466888 0.480784 0.485131 0.493965 0.504266 0.511010 0.516915 0.520630 0.538220 0.538399 0.556475 0.564881 0.573881 0.576031 0.606250 0.606959 0.614825 0.622882 0.630333 0.642041 0.650394 0.660828 0.684597 0.687318 0.696934 0.721020 0.728569 0.775613 0.803575 0.820941 0.837372 0.843040 0.845795 0.855884 0.894616 0.903971 0.904207 0.930694 0.933538 0.950737 0.956858 0.965389 0.975906 0.983129 0.986517 0.990875 1.008469 1.023514 1.046654 1.053484 1.066240 1.083154 1.085139 1.095197 1.107171 1.108604 1.115989 1.128473 1.128939 1.134660 1.136494 1.164531 1.165582 1.172702 1.186636 1.192551 1.195226 1.199177 1.205225 1.255854 1.261982 1.271383 1.280343 1.281885 1.291782 1.294542 1.328760 1.353101 1.364217 1.377146 1.383388 1.411949 1.436505 1.482196 1.506531 1.567876 1.600606 1.621822 22.299329 22.460763 22.515968 22.545775 22.568780 22.600807 22.604287 22.638913 22.645794 22.654850 22.655300 22.660252 22.661872 22.668611 22.673173 22.682578 22.734540 22.739596 22.761734 22.791451 31.567483 31.590488 31.603229 22.043877 22.044767 22.048624 15.956353 15.953602 15.953820 15.952106 15.962713 15.956220 15.955839 15.957809 15.958824 15.955988 15.957023 15.953005 15.955423 15.955520 15.955817 15.956304 15.955556 15.956066 15.955691 15.956136 1.765398 1.662869 2.047722 1.525744 1.421150 1.419782 1.526346 1.658444 1.626317 1.359165 1.326696 1.346222 1.369032 1.456780 1.559551 1.622942 1.508271 1.506883 1.509506 1.460665 1.336776 1.330282 1.572212 1.099377 1.274089 1.134271 1.226214 0.992682 1.358443 1.138619 1.038520 1.205367 0.996902 1.027973 1.046301 1.085963 1.043677 1.082430 1.102679 1.226152 1.262965 1.152265 1.233477 1.064706 1.155125 1.166408 1.156988 1.104658 1.272542 1.328576 1.241690 1.358781 1.227849 1.367724 1.331386 1.443686 1.423096 1.931888 1.282749 1.326559 1.909654 1.750615 1.687867 1.551541 1.561301 1.785847 1.138606 1.062374 1.101182 1.496204 1.270212 1.132293 1.187178 1.149411 1.147302 1.553775 1.153366 1.264369 1.486689 1.365304 1.215077 1.144390 1.294231 1.288534 1.146192 1.277847 1.201072 1.112805 1.253595 0.968107 1.043032 1.069464 1.373992 1.321983 1.104522 1.463624 1.291938 1.494340 1.239362 1.123832 1.348878 1.336289 1.323108 1.587508 1.425048 1.235869 1.357541 1.323070 1.541603 1.455988 1.646297 1.645956 1.359851 1.682155 1.400873 1.504608 1.410202 1.923590 1.670883 1.201716 1.893179 1.400790 1.613763 1.196245 1.693504 1.879029 1.594212 1.510353 1.773680 1.487303 1.783607 1.865832 1.833856 1.560361 1.797317 1.768952 1.836994 2.244092 1.881813 1.226720 2.045490 1.708734 1.917112 2.006879 2.589282 2.370058 1.555624 1.573721 2.597624 2.221847 2.364053 2.293002 2.510111 2.185428 2.213771 2.082226 1.677305 2.239554 2.234415 2.161669 1.793076 1.767230 3.048394 2.007908 2.174002 1.984466 2.359104 1.905058 1.997767 1.858520 1.898028 3.169285 1.972470 1.906808 2.108293 2.141758 2.281450 3.004520 2.017309 2.142477 2.107283 2.264185 2.194895 2.281705 2.329649 2.808607 2.576220 2.543832 2.942307 2.748717 2.800314 2.964679 2.834299 3.038151 2.883302 3.034003 2.886202 2.709730 2.828237 2.999276 3.004529 2.744837 2.800321 2.828482 2.725308 2.811758 2.664632 2.782620 2.656844 2.772653 2.847070 2.689598 2.760961 2.776023 2.593301 2.612907 2.646758 2.824658 2.634583 2.717227 2.812997 2.635833 2.643716 2.774924 2.703354 2.812276 2.801365 2.752721 2.739329 2.943064 2.718480 2.886782 3.124781 2.879994 3.100356 2.861977 3.565488 2.940937 4.044110 3.339492 4.115038 4.186335 57.413187 57.416829 57.412504 57.414178 57.400517 57.401761 57.394421 57.391186 57.390918 57.399061 57.401492 57.400592 57.391184 57.395812 57.399517 57.396271 57.393010 57.393031 57.386100 57.406832 80.068985 80.070316 80.066810 9.374977571083D+02 PT6885.100S 2018-04-12T14:43:52.000+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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 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 1.15934 0.83091 0.81699 0.79663 0.90829 0.90246 1.21303 0.09091 0.02489 0.39388 1.15973 0.83021 0.88216 0.78679 0.93341 1.17579 0.81870 -0.15164 0.29017 0.28540 1.15973 0.83021 0.88215 0.78680 0.93341 1.17580 0.81869 -0.15164 0.29018 0.28539 1.17439 0.81375 0.72329 0.55843 0.85280 0.85258 0.85960 0.00275 0.02493 -0.04754 1.17439 0.81375 0.72330 0.55833 0.85284 0.85250 0.85961 0.00261 0.02518 -0.04758 1.17433 0.81403 0.72789 0.67934 0.88756 0.85339 0.89176 0.12366 0.07024 0.18723 1.17433 0.81403 0.72787 0.67953 0.88746 0.85375 0.89154 0.12319 0.07046 0.18707 1.17450 0.81404 0.73761 0.45884 0.76240 0.87753 0.86660 0.01404 0.00247 0.00677 1.17450 0.81372 0.76212 0.50423 0.88964 0.89465 0.73625 -0.11941 0.07020 0.23488 1.17450 0.81372 0.76212 0.50428 0.88957 0.89471 0.73625 -0.11931 0.07012 0.23489 1.17426 0.81418 0.72480 0.71604 0.92249 0.92403 0.85375 0.22175 0.23557 0.14616 1.17426 0.81420 0.72500 0.71227 0.93090 0.86072 0.90937 0.20834 0.17564 0.22227 1.17426 0.81418 0.72480 0.71600 0.92250 0.92391 0.85385 0.22221 0.23544 0.14620 1.17426 0.81420 0.72500 0.71228 0.93089 0.86087 0.90924 0.20828 0.17587 0.22208 1.17426 0.81427 0.72469 0.69854 0.90881 0.91834 0.87620 0.19688 0.24857 0.14943 1.17426 0.81420 0.72505 0.70815 0.91348 0.88318 0.90734 0.22476 0.16357 0.21402 1.17426 0.81420 0.72509 0.70771 0.91333 0.88365 0.90692 0.22359 0.16442 0.21320 1.17434 0.81392 0.76884 0.35739 0.89986 0.91248 0.78556 -0.03842 0.08246 0.21284 1.17434 0.81392 0.76884 0.35739 0.89993 0.91241 0.78555 -0.03858 0.08266 0.21283 1.17440 0.81402 0.75624 0.55133 0.91218 0.94888 0.75035 0.01724 0.18212 0.23284 1.17440 0.81402 0.75624 0.55133 0.91217 0.94890 0.75035 0.01732 0.18204 0.23284 1.17443 0.81415 0.75685 0.53542 0.93962 0.91280 0.74775 0.10406 -0.01213 0.24737 1.17443 0.81415 0.75685 0.53542 0.93964 0.91278 0.74775 0.10422 -0.01229 0.24736 0.51946 0.28345 0.51235 0.29979 0.51235 0.29979 0.51947 0.28322 0.51043 0.25727 0.51176 0.27716 0.51139 0.25670 0.50797 0.23534 0.51082 0.27829 0.51239 0.29129 0.51175 0.27717 0.51043 0.25724 0.51139 0.25665 0.51082 0.27829 0.50797 0.23536 0.51239 0.29128 0.51272 0.26274 0.50975 0.27916 0.51270 0.26270 0.50985 0.25436 0.51434 0.27863 0.51111 0.27723 0.50984 0.25479 0.51110 0.27764 0.51436 0.27871 0.51226 0.22919 0.51226 0.22919 0.51532 0.25227 0.51532 0.25227 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 N N N 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 H H H -0.137341 -0.010724 -0.010728 0.185027 0.185078 -0.409429 -0.409216 0.285213 0.039216 0.039161 -0.733024 -0.732967 -0.733352 -0.732964 -0.709989 -0.728007 -0.726368 0.030731 0.030701 -0.339596 -0.339588 -0.220315 -0.220313 0.197096 0.187862 0.187858 0.197312 0.232297 0.211079 0.231906 0.256693 0.210890 0.196321 0.211079 0.232327 0.231961 0.210897 0.256675 0.196329 0.224541 0.211095 0.224601 0.235788 0.207023 0.211663 0.235368 0.211263 0.206929 0.258555 0.258553 0.232417 0.232416 0.00000 4.01909144e-01 4.82615446e-04 -1.27598006e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0216 0.0012 -0.3243 1.0718 -121.1745 -140.1362 -143.8272 0.0138 -1.6318 -0.0045 13.8714 -5.0902 -8.7812 0.0138 -1.6318 -0.0045 -139.2989 -0.1261 -1.2763 -26.0038 -0.0343 5.0114 -12.7347 -0.0109 1.6239 0.0016 -7435.6188 -2305.4252 -710.5347 -0.8987 88.1289 -1.2515 0.8146 111.4736 0.8842 -1680.7169 -1610.2428 -513.3097 0.0651 20.4803 -0.3264 0 -942.4675126 5.005E-9 2.787E-5 10.313082,-3.7844701,-6.5286118,0.010251,-1.213193,-0.0033181 C01 [X(C20H29N3)] 0.4019091 0.0004826 -0.127598 @ -0.000055455 0.000012338 0.000015780 -0.000016047 0.000037735 -0.000004042 -0.000016040 -0.000037140 -0.000004358 0.000028055 0.000023157 0.000098486 0.000018645 -0.000026750 0.000096382 -0.000042183 0.000032771 -0.000054104 -0.000033261 -0.000032735 -0.000060267 -0.000028847 -0.000005380 -0.000040564 0.000005014 0.000115958 -0.000041774 0.000004341 -0.000116087 -0.000038629 0.000003762 -0.000004657 -0.000024259 0.000010738 -0.000030575 -0.000008604 0.000004617 0.000003858 -0.000026544 0.000012003 0.000030950 -0.000010681 0.000017090 0.000002676 -0.000006941 0.000010128 0.000000796 0.000059571 0.000007917 0.000001342 0.000056685 0.000009683 -0.000038740 0.000009324 0.000009825 0.000038926 0.000009442 -0.000052752 0.000022551 -0.000006668 -0.000052695 -0.000022937 -0.000006740 0.000032123 0.000012018 -0.000009619 0.000032341 -0.000012277 -0.000009782 0.000013806 0.000008315 -0.000019817 0.000020026 0.000006556 0.000038114 0.000015306 -0.000006802 0.000034961 -0.000003266 -0.000013846 -0.000015874 0.000017206 0.000001850 0.000007374 -0.000030778 0.000009113 0.000006816 -0.000023278 -0.000020022 -0.000030775 0.000026167 -0.000005815 -0.000020167 0.000011861 -0.000001371 0.000039769 -0.000000782 -0.000001504 -0.000012732 -0.000031094 -0.000007397 0.000005478 0.000017163 -0.000001593 0.000007603 -0.000024643 0.000019458 -0.000028053 0.000012300 0.000001074 0.000039206 0.000026026 0.000005396 -0.000020745 -0.000000961 0.000001072 -0.000013965 0.000014536 0.000024938 0.000004095 -0.000024585 0.000000126 -0.000021187 0.000009626 -0.000022996 0.000006668 0.000017341 0.000006738 -0.000010163 0.000032272 -0.000013698 0.000021026 -0.000023757 0.000000312 0.000002268 0.000015539 -0.000004595 -0.000011120 -0.000017082 -0.000003295 -0.000004057 0.000010984 0.000010591 0.000034275 -0.000003622 0.000009459 -0.000005636 -0.000003949 -0.000009609 -0.000006403 0.000009346 0.000000128 -0.000009391 0.000009293 -0.000000379 -0.000009661 282.23409999999984 AuxInfo=1/0/N:15,16,17,11,12,13,14,22,23,20,21,6,7,18,19,9,10,8,4,5,2,3,1/E:(1,2,3)(4,5,6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:52NN2N2CCCCCC3C3CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;s1;s2s4;s3s5s9;s4;s4;s5;s5;s8;s8;s8;s2;s3s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000290251 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H29N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 282.23409999999984 0 1 AuxInfo=1/0/N:15,16,17,11,12,13,14,22,23,20,21,6,7,18,19,9,10,8,4,5,2,3,1/E:(1,2,3)(4,5,6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:52NN2N2CCCCCC3C3CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;s1;s2s4;s3s5s9;s4;s4;s5;s5;s8;s8;s8;s2;s3s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11307.inp" -scrdir="/scratch/" chk=000290251-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 000290251 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 14 14 14 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 1 1 1 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 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 2 2 2 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 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| 0.000187 0.000046 0.025855 0.008855 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.182114e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2037.3727619829 288 668 288 85 85 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 C20H29N3 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 0 282.23409999999984 AuxInfo=1/0/N:15,16,17,11,12,13,14,22,23,20,21,6,7,18,19,9,10,8,4,5,2,3,1/E:(1,2,3)(4,5,6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:52NN2N2CCCCCC3C3CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;s1;s2s4;s3s5s9;s4;s4;s5;s5;s8;s8;s8;s2;s3s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5528646 0.1608102 0.1361035 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= 19306 NPrTT= 96711 LenC2= 17182 LenP2D= 53877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.41D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 275 275 275 276 277 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -941.990963543684 -942.170971786637 -0.180008242953 -942.435349467565 -0.264377680928 -942.435536254689 -0.000186787124 -942.466263855022 -0.030727600333 -942.467845055233 -0.001581200211 -942.467969079611 -0.000124024378 -942.467996620540 -0.000027540929 -942.467542629836 0.000453990705 -942.467543235094 -0.000000605258 -942.467543295858 -0.000000060764 -942.467543614714 -0.000000318857 -942.467543640278 -0.000000025564 -942.467543641924 -0.000000001646 -942.467543642247 -0.000000000323 -942.467543642241 0.000000000006 -942.467543642 16 9.374976044896e+02 -6.263164039475e+03 2.345826129361e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306602. IVT= 271426 IEndB= 271426 NGot= 939524096 MDV= 73286135 LenX= 73286135 LenY= 73202750 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878050270. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 6.75D+02 1.76D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 1.68D+02 3.13D+00. 156 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 5.27D-01 7.38D-02. 156 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 1.39D-04 1.09D-03. 74 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 3.06D-08 2.66D-05. 5 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 4.47D-12 2.50D-07. 2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 1.68D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 705 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.530 0.003 230.705 2.861 0.001 155.407 596.879 0.001 443.611 5.048 0.016 265.937 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7390.500S 2018-04-12T15:15:01.000+02:00 -14.00080 -14.00079 -13.98027 -9.95166 -9.95151 -9.94236 -9.94213 -9.94067 -9.91618 -9.91593 -9.91486 -9.91485 -9.91071 -9.91068 -9.91065 -9.91062 -9.88148 -9.88141 -9.88072 -9.87478 -9.87477 -9.87015 -9.87014 -0.89521 -0.83555 -0.82822 -0.77775 -0.73725 -0.73106 -0.70558 -0.68003 -0.67269 -0.62827 -0.61724 -0.61050 -0.60693 -0.60022 -0.59937 -0.58357 -0.56892 -0.54365 -0.51127 -0.49663 -0.48293 -0.48109 -0.45765 -0.43766 -0.42713 -0.42168 -0.41010 -0.39846 -0.39634 -0.39582 -0.38716 -0.38601 -0.37861 -0.37850 -0.36660 -0.35469 -0.34565 -0.34428 -0.33912 -0.33473 -0.33078 -0.32940 -0.32406 -0.32351 -0.31836 -0.31427 -0.30947 -0.30540 -0.30394 -0.29437 -0.29221 -0.28990 -0.28551 -0.28204 -0.27649 -0.27620 -0.26707 -0.22767 -0.22669 -0.21567 -0.18489 -0.15748 -0.09432 -0.05307 -0.02577 0.02756 0.06566 0.08572 0.09187 0.09323 0.09551 0.10360 0.10717 0.11140 0.11693 0.11741 0.12381 0.12485 0.12586 0.12891 0.13352 0.13706 0.13843 0.14234 0.14271 0.15076 0.15108 0.15628 0.16428 0.16502 0.17280 0.17348 0.17475 0.17890 0.18007 0.18918 0.19320 0.20027 0.20062 0.20536 0.20984 0.21251 0.21933 0.22011 0.22414 0.22771 0.23225 0.23653 0.24481 0.25199 0.25550 0.25851 0.26299 0.26426 0.26966 0.27018 0.27710 0.27911 0.29060 0.29215 0.30649 0.30686 0.30939 0.31155 0.32576 0.32865 0.33185 0.33595 0.33980 0.34823 0.34991 0.35325 0.36210 0.36633 0.36734 0.37139 0.37249 0.37776 0.38175 0.38433 0.38664 0.39101 0.39303 0.40861 0.40989 0.41242 0.41556 0.42392 0.42409 0.43092 0.44205 0.44750 0.45568 0.46035 0.46689 0.48078 0.48513 0.49397 0.50428 0.51100 0.51692 0.52063 0.53822 0.53840 0.55647 0.56488 0.57387 0.57602 0.60624 0.60695 0.61482 0.62288 0.63032 0.64203 0.65039 0.66083 0.68459 0.68732 0.69692 0.72101 0.72858 0.77560 0.80358 0.82092 0.83737 0.84304 0.84579 0.85590 0.89462 0.90397 0.90421 0.93069 0.93354 0.95074 0.95685 0.96539 0.97591 0.98313 0.98652 0.99088 1.00847 1.02351 1.04665 1.05348 1.06624 1.08315 1.08514 1.09519 1.10717 1.10860 1.11598 1.12847 1.12894 1.13466 1.13650 1.16453 1.16558 1.17269 1.18663 1.19255 1.19523 1.19918 1.20523 1.25585 1.26198 1.27138 1.28035 1.28189 1.29178 1.29453 1.32876 1.35310 1.36422 1.37714 1.38339 1.41194 1.43652 1.48220 1.50652 1.56788 1.60062 1.62181 22.29933 22.46076 22.51597 22.54577 22.56878 22.60080 22.60429 22.63891 22.64580 22.65485 22.65530 22.66025 22.66187 22.66861 22.67317 22.68257 22.73454 22.73959 22.76173 22.79145 31.56748 31.59049 31.60323 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 N N N 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 H H H -0.137259 -0.010690 -0.010692 0.184986 0.185033 -0.409412 -0.409194 0.285013 0.039167 0.039117 -0.733023 -0.733044 -0.733349 -0.733038 -0.709901 -0.727937 -0.726287 0.030707 0.030677 -0.339589 -0.339579 -0.220308 -0.220307 0.197097 0.187869 0.187864 0.197312 0.232301 0.211082 0.231910 0.256717 0.210915 0.196342 0.211082 0.232330 0.231965 0.210921 0.256700 0.196351 0.224537 0.211095 0.224597 0.235786 0.207013 0.211655 0.235363 0.211252 0.206918 0.258552 0.258550 0.232416 0.232415 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 N N N C C C C C C C C C C C C C C C C C C C C -0.137259 -0.010690 -0.010692 0.184986 0.185033 -0.024446 -0.024019 0.285013 0.039167 0.039117 -0.057730 -0.069069 -0.057971 -0.069067 -0.049672 -0.073482 -0.072754 0.030707 0.030677 -0.081037 -0.081030 0.012108 0.012109 0.00000 4.05002610e-01 4.26244628e-04 -1.17118955e-01 3.49529896e+02 3.23717004e-03 2.30704744e+02 2.86126962e+00 1.37663519e-03 1.55407306e+02 -49.6757 -18.7227 -12.0823 -0.0008 -0.0008 -0.0002 7.0302 11.9879 29.3959 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 -48.9805 -17.4492 29.2762 83.8325 91.6902 100.7086 128.1583 155.0683 172.2560 173.8736 192.7423 198.8817 206.1514 225.5994 226.0049 235.3277 246.1344 246.5218 260.9127 284.8260 301.7335 303.0821 314.8760 324.1473 348.6131 369.4774 378.1376 400.6048 427.7589 433.4644 445.7903 469.7794 483.8437 486.4705 504.5681 532.8938 536.7887 560.1146 561.1354 606.5529 607.2383 623.6073 656.3384 739.1209 750.0997 774.5036 785.2003 814.2163 816.3587 820.9809 849.5849 884.1327 885.4154 893.3537 898.9453 914.7734 920.6359 934.8139 936.3000 937.3110 958.6382 969.2038 993.9666 996.0989 1006.4106 1006.8232 1009.1231 1012.4382 1019.4538 1024.1800 1064.2455 1115.0747 1119.6987 1142.7965 1151.4919 1151.8680 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