Gaussian 09 GINC-KIMIK2021 CBGUSER 000251254 EM64L-G09RevD.01 9-Feb-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 248.19139999999987 0 1 AuxInfo=1/0/N:19,20,16,17,9,11,7,8,10,12,4,5,6,13,15,14,3,18,2,1/E:(1,2)(3,4)(7,8)(11,12)/CRV:18.3,19.1/rA:54OO1CCCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s10;s11;s12;;s1s14;s14;s14;s1s2s13;s16;s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20339.inp" -scrdir="/scratch/" chk=000251254.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 000251254 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 16 16 16 17 17 17 19 19 19 20 20 20 15 18 18 4 5 6 21 7 22 23 8 24 25 10 26 27 9 28 29 9 30 31 32 33 11 34 35 12 36 37 13 38 39 18 40 41 15 16 17 42 43 44 19 45 46 20 47 48 49 50 51 52 53 54 1.4616 1.377 1.2088 1.5438 1.5424 1.5424 1.1172 1.5349 1.1051 1.1061 1.5347 1.1061 1.1056 1.5341 1.1064 1.1074 1.5352 1.1069 1.1057 1.5352 1.1057 1.1068 1.1068 1.1054 1.5349 1.108 1.1074 1.5332 1.1073 1.1074 1.5328 1.1106 1.1082 1.5031 1.1118 1.112 1.5367 1.5418 1.5426 1.1209 1.1036 1.105 1.5253 1.1087 1.1084 1.5263 1.1088 1.1079 1.0952 1.0952 1.1019 1.0959 1.0969 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A102 A103 A104 A105 A106 15 4 4 4 5 5 6 3 3 3 7 7 22 3 3 3 8 8 24 3 3 3 10 10 26 4 4 4 9 9 28 5 5 5 9 9 30 7 7 7 8 8 32 6 6 6 11 11 34 10 10 10 12 12 36 11 11 11 13 13 38 12 12 12 18 18 40 15 15 15 16 16 17 1 1 1 14 14 43 14 14 14 19 19 45 14 14 14 20 20 47 1 1 2 16 16 16 49 49 50 17 17 17 52 52 53 1 3 3 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 5 6 21 6 21 21 7 22 23 22 23 23 8 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 18 40 41 40 41 41 16 17 42 17 42 42 14 43 44 43 44 44 19 45 46 45 46 46 20 47 48 47 48 48 2 13 13 49 50 51 50 51 51 52 53 54 53 54 54 118.4279 110.0054 110.0697 108.2147 111.3239 108.4164 108.7317 111.0853 110.0718 109.8809 109.7644 109.7333 106.1862 111.1371 109.8821 109.9723 109.7888 109.8968 106.0365 112.2296 109.9267 109.4303 110.0279 109.4189 105.5892 111.3365 109.7772 109.8419 109.7284 109.9314 106.0894 111.2741 109.8536 109.8143 109.9371 109.7566 106.0719 111.1267 109.7139 110.0017 109.7017 110.0121 106.1622 111.4086 109.8777 109.8426 109.878 109.9601 105.7176 111.1522 109.8512 109.7789 110.0487 110.0314 105.8425 111.24 110.3276 110.1713 109.5808 109.8322 105.5328 110.9391 110.9248 110.6755 110.3642 108.4077 105.3606 112.0169 108.9541 107.3607 112.5045 107.2132 108.597 107.6721 102.3896 109.9791 112.7448 113.1334 110.3273 114.612 108.5367 108.6631 109.2479 109.5413 105.8744 112.2907 109.6398 109.9364 109.7141 109.1583 105.8995 122.1581 108.1704 129.6713 111.1607 111.9251 111.3488 107.5676 106.9284 107.6727 111.7616 111.5319 111.0956 107.4295 107.4606 107.3327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D148 D149 D150 D151 D152 D153 D154 D155 18 18 18 15 15 5 5 5 6 6 6 21 21 21 4 4 4 6 6 6 21 21 21 4 4 4 5 5 5 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 12 12 40 40 41 41 16 16 16 17 17 17 42 42 42 15 15 15 17 17 17 42 42 42 15 15 15 16 16 16 42 42 42 14 14 14 45 45 45 46 46 46 14 14 14 47 47 47 48 48 48 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 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 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 14 43 44 2 13 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 9 30 31 9 30 31 9 30 31 11 34 35 11 34 35 11 34 35 8 32 33 8 32 33 8 32 33 7 32 33 7 32 33 7 32 33 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 18 40 41 18 40 41 18 40 41 1 2 1 2 1 2 1 43 44 1 43 44 1 43 44 19 45 46 19 45 46 19 45 46 20 47 48 20 47 48 20 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 109.0093 -131.9494 -14.6716 3.5768 -176.5727 56.6627 178.4481 -64.954 179.6891 -58.5255 58.0723 -61.6151 60.1703 176.7681 -56.7454 64.9765 -178.665 -179.0324 -57.3105 59.048 61.408 -176.87 -60.5116 166.7136 -70.4871 45.0436 -71.0366 51.7627 167.2934 48.3354 171.1347 -73.3346 -56.2408 65.466 -178.2483 -178.2053 -56.4985 59.7872 65.4622 -172.831 -56.5454 56.357 178.338 -65.3692 -65.4193 56.5617 172.8545 178.3205 -59.6985 56.5944 -179.4056 58.5814 -57.3128 57.8523 -64.1607 179.945 -57.7291 -179.7421 64.3637 55.1498 -66.342 177.2282 -66.5853 171.9229 55.4931 177.1055 55.6137 -60.8161 -55.1664 66.3325 -177.2388 -177.099 -55.6001 60.8286 66.5933 -171.9078 -55.4791 -179.8323 58.1288 -57.8645 -57.8195 -179.8584 64.1484 58.1429 -63.8961 -179.8893 -179.6361 58.5319 -57.5927 -57.712 -179.5439 64.3314 58.543 -63.2889 -179.4136 -175.5609 61.4002 -55.1776 -53.2959 -176.3348 67.0874 62.1993 -60.8396 -177.4174 -145.4721 34.3634 -22.1105 157.7251 92.8076 -87.3569 -68.1257 179.6805 53.6146 166.7461 54.5523 -71.5136 49.3169 -62.8769 171.0572 -57.1326 65.2819 179.9754 66.0134 -171.5721 -56.8787 -174.6634 -52.2489 62.4446 -163.9934 73.7722 -42.2587 71.1636 -51.0708 -167.1017 -47.3504 -169.5848 74.3843 -173.5074 -53.1964 67.3798 64.4643 -175.2247 -54.6485 -51.0899 69.2211 -170.2027 59.8197 -60.4596 179.8384 -177.9882 61.7325 -57.9694 -62.358 177.3628 57.6608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 17766 NPrTT= 87258 LenC2= 12835 LenP2D= 39356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.28D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00220 0.00238 0.00266 0.00307 0.00334 0.00343 0.00387 0.00413 0.00466 0.00479 0.00505 0.00561 0.00629 0.01211 0.01797 0.01870 0.02228 0.03284 0.03333 0.03439 0.03454 0.03484 0.03492 0.03571 0.03611 0.03668 0.03824 0.04137 0.04170 0.04460 0.04588 0.04649 0.04737 0.04747 0.04757 0.04773 0.04787 0.04796 0.04813 0.04823 0.04852 0.05074 0.05242 0.05456 0.05460 0.05502 0.05560 0.05580 0.05585 0.05742 0.05934 0.06297 0.06437 0.08025 0.08075 0.08123 0.08198 0.08237 0.08299 0.08340 0.08371 0.08376 0.08527 0.08596 0.08681 0.08873 0.09471 0.11592 0.12029 0.12123 0.12198 0.12243 0.12302 0.12365 0.12566 0.12590 0.13258 0.13834 0.14315 0.15790 0.15912 0.15978 0.16000 0.16007 0.16062 0.16170 0.17114 0.17484 0.18944 0.20833 0.21093 0.21773 0.21890 0.22045 0.22255 0.22617 0.22979 0.23953 0.24583 0.25458 0.27045 0.27158 0.27710 0.27815 0.28335 0.28428 0.28713 0.28738 0.28965 0.28992 0.29057 0.29111 0.29457 0.29679 0.30040 0.30847 0.31443 0.31895 0.31997 0.32342 0.32420 0.32531 0.32654 0.32768 0.32792 0.32803 0.32821 0.32831 0.32884 0.32887 0.32898 0.32909 0.32929 0.32938 0.32948 0.32980 0.32998 0.33025 0.33052 0.33070 0.33089 0.33111 0.33119 0.33233 0.33319 0.33488 0.33958 0.34127 0.34177 0.34185 0.34213 0.34774 0.40252 0.51660 0.84569 RFO step: Lambda=-2.91446763D-08. 1 2 3 0.00132928 0.00000255 0.00000000 0.00000091 0.00000001 0.00000001 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 A102 A103 A104 A105 A106 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 D148 D149 D150 D151 D152 D153 D154 D155 2.82482 2.64615 2.36886 2.93272 2.93255 2.92934 2.10522 2.92340 2.09522 2.10010 2.92524 2.10051 2.09199 2.92138 2.10009 2.09962 2.92360 2.09789 2.09331 2.92335 2.09328 2.09796 2.09797 2.09315 2.92090 2.09440 2.09836 2.91755 2.09838 2.09875 2.91846 2.09060 2.09415 2.87291 2.08663 2.09771 2.91335 2.93812 2.94033 2.09997 2.08646 2.08744 2.92205 2.09353 2.09259 2.91713 2.09482 2.09683 2.08909 2.08956 2.08699 2.09108 2.08784 2.08891 2.05733 1.91864 1.93367 1.87902 1.96721 1.87896 1.88306 1.96139 1.91423 1.89761 1.92156 1.90476 1.86140 1.95684 1.89552 1.92576 1.90727 1.91250 1.86343 2.00551 1.90241 1.89445 1.90779 1.89477 1.85281 1.94165 1.90578 1.92226 1.90397 1.92469 1.86367 1.94679 1.92063 1.90385 1.92460 1.90293 1.86293 1.93677 1.90527 1.92526 1.90551 1.92493 1.86450 1.97204 1.92070 1.90673 1.89855 1.90582 1.85638 1.96786 1.90666 1.90578 1.91537 1.90985 1.85488 1.96289 1.92176 1.91241 1.90115 1.90798 1.85443 1.96829 1.95174 1.90954 1.90107 1.87217 1.85599 1.96518 1.88893 1.86988 1.98696 1.87099 1.87635 1.93144 1.82702 1.89581 1.93054 1.95744 1.91690 2.01800 1.88887 1.89008 1.90560 1.90754 1.84602 1.98877 1.91330 1.89439 1.90950 1.90053 1.85230 2.15617 1.92926 2.19772 1.92387 1.95095 1.94623 1.87393 1.87292 1.89276 1.93922 1.94844 1.93463 1.88045 1.88100 1.87722 1.97888 -2.22401 -0.17710 0.02564 -3.10775 0.95591 3.09939 -1.15458 -3.14145 -0.99796 1.03125 -1.08617 1.05732 3.08653 -0.95170 1.15761 -3.08869 -3.11820 -1.00889 1.02800 1.09041 -3.08347 -1.04658 3.00678 -1.12867 0.88214 -1.11821 1.02951 3.04033 0.95397 3.10170 -1.17067 -0.97079 1.13160 -3.11039 -3.11015 -1.00775 1.03344 1.13558 -3.04521 -1.00401 0.96817 3.11004 -1.13492 -1.13434 1.00753 3.04576 3.11267 -1.02865 1.00958 -3.05182 1.10541 -0.92662 1.08652 -1.03943 -3.07147 -0.92735 -3.05330 1.19785 0.95792 -1.14298 3.09656 -1.14555 3.03674 0.99310 3.09611 0.99522 -1.04843 -0.95923 1.14153 -3.09807 -3.09882 -0.99807 1.04553 1.14439 -3.03804 -0.99444 -3.12443 1.02422 -0.99757 -0.98608 -3.12061 1.14079 1.03304 -1.10150 -3.12329 -3.12071 1.03873 -0.99487 -0.99108 -3.11482 1.13476 1.03791 -1.08583 -3.11943 -3.04036 1.09320 -0.95833 -0.90494 -3.05456 1.17709 1.11447 -1.03515 -3.08669 -2.63848 0.51155 -0.46092 2.68911 1.54114 -1.59201 -1.09575 -3.11240 1.02426 2.97556 0.95891 -1.18761 0.95698 -1.05966 3.07700 -1.15160 0.99152 2.98498 1.00681 -3.13327 -1.13980 3.07951 -1.06056 0.93291 -3.06655 1.07023 -0.94580 1.01745 -1.12896 3.13820 -1.05220 3.08458 1.06856 -3.13129 -1.04858 1.07347 1.01765 3.10037 -1.06077 -0.99394 1.08878 -3.07235 0.97521 -1.12445 3.06630 3.12369 1.02403 -1.06841 -1.14214 3.04139 0.94895 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 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0.00001 -0.00001 0.00004 0.00001 0.00008 0.00001 -0.00004 -0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00004 0.00003 0.00001 -0.00002 0.00002 0.00001 0.00003 0.00002 0.00001 -0.00006 0.00001 -0.00001 -0.00007 0.00000 0.00003 0.00008 -0.00003 0.00000 0.00011 -0.00007 0.00001 -0.00007 0.00002 0.00000 -0.00010 0.00003 0.00003 0.00017 -0.00002 -0.00012 0.00014 -0.00014 0.00025 -0.00011 0.00014 -0.00030 -0.00017 0.00005 -0.00001 0.00012 -0.00003 0.00005 -0.00024 0.00025 -0.00005 0.00021 0.00004 -0.00020 -0.00011 0.00002 -0.00002 0.00010 -0.00006 0.00009 0.00019 0.00009 -0.00012 -0.00015 0.00003 -0.00007 0.00006 -0.00014 0.00008 0.00006 -0.00003 0.00009 0.00012 -0.00018 -0.00007 0.00010 -0.00001 -0.00009 0.00000 -0.00002 0.00002 0.00284 0.00311 0.00298 -0.00065 -0.00054 0.00011 0.00012 0.00015 0.00018 0.00019 0.00022 0.00017 0.00018 0.00021 -0.00017 -0.00022 -0.00021 -0.00018 -0.00022 -0.00022 -0.00021 -0.00026 -0.00025 0.00054 0.00056 0.00055 0.00055 0.00056 0.00055 0.00056 0.00057 0.00056 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00007 -0.00006 -0.00008 0.00009 0.00006 0.00009 0.00014 0.00010 0.00014 0.00011 0.00007 0.00010 0.00057 0.00051 0.00050 0.00053 0.00048 0.00047 0.00055 0.00050 0.00048 -0.00004 0.00000 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00010 -0.00003 0.00000 -0.00009 -0.00002 0.00002 -0.00007 0.00000 0.00004 0.00078 0.00060 0.00071 0.00070 0.00053 0.00063 0.00068 0.00050 0.00061 -0.00121 -0.00106 -0.00077 -0.00111 -0.00096 -0.00067 -0.00117 -0.00102 -0.00073 -0.00416 -0.00404 -0.00433 -0.00421 -0.00465 -0.00454 0.00043 0.00015 0.00023 0.00037 0.00009 0.00016 0.00029 0.00001 0.00008 0.00054 0.00061 0.00071 0.00056 0.00063 0.00073 0.00067 0.00074 0.00084 -0.00041 -0.00043 -0.00033 -0.00031 -0.00032 -0.00023 -0.00037 -0.00039 -0.00029 0.00093 0.00110 0.00105 0.00090 0.00108 0.00103 0.00077 0.00095 0.00090 -0.00054 -0.00060 -0.00056 -0.00040 -0.00046 -0.00042 -0.00054 -0.00060 -0.00056 2.82485 2.64620 2.36881 2.93276 2.93256 2.92931 2.10519 2.92340 2.09523 2.10010 2.92526 2.10051 2.09201 2.92139 2.10011 2.09963 2.92361 2.09790 2.09333 2.92338 2.09329 2.09796 2.09797 2.09316 2.92087 2.09441 2.09837 2.91756 2.09841 2.09876 2.91835 2.09060 2.09415 2.87292 2.08669 2.09770 2.91330 2.93809 2.94026 2.09994 2.08650 2.08745 2.92207 2.09351 2.09259 2.91713 2.09489 2.09683 2.08911 2.08956 2.08704 2.09111 2.08785 2.08893 2.05728 1.91860 1.93365 1.87902 1.96729 1.87893 1.88307 1.96135 1.91425 1.89757 1.92158 1.90478 1.86143 1.95681 1.89550 1.92577 1.90726 1.91254 1.86344 2.00559 1.90242 1.89441 1.90776 1.89475 1.85282 1.94166 1.90577 1.92228 1.90398 1.92468 1.86364 1.94675 1.92066 1.90386 1.92458 1.90295 1.86293 1.93679 1.90529 1.92527 1.90545 1.92493 1.86450 1.97197 1.92070 1.90675 1.89863 1.90579 1.85637 1.96797 1.90658 1.90579 1.91530 1.90987 1.85488 1.96279 1.92179 1.91244 1.90133 1.90797 1.85431 1.96842 1.95160 1.90980 1.90097 1.87232 1.85569 1.96500 1.88898 1.86987 1.98708 1.87096 1.87640 1.93120 1.82726 1.89576 1.93075 1.95748 1.91670 2.01788 1.88890 1.89006 1.90570 1.90748 1.84611 1.98897 1.91339 1.89427 1.90936 1.90057 1.85224 2.15623 1.92912 2.19780 1.92393 1.95092 1.94633 1.87405 1.87275 1.89268 1.93932 1.94843 1.93455 1.88044 1.88097 1.87725 1.98173 -2.22090 -0.17411 0.02499 -3.10829 0.95602 3.09952 -1.15443 -3.14127 -0.99777 1.03146 -1.08600 1.05750 3.08673 -0.95188 1.15739 -3.08890 -3.11838 -1.00911 1.02779 1.09019 -3.08372 -1.04683 3.00733 -1.12812 0.88269 -1.11767 1.03007 3.04087 0.95453 3.10227 -1.17011 -0.97079 1.13161 -3.11040 -3.11016 -1.00775 1.03342 1.13551 -3.04526 -1.00410 0.96826 3.11009 -1.13483 -1.13420 1.00763 3.04589 3.11277 -1.02858 1.00968 -3.05126 1.10593 -0.92612 1.08705 -1.03895 -3.07100 -0.92680 -3.05280 1.19834 0.95788 -1.14298 3.09655 -1.14558 3.03675 0.99309 3.09611 0.99525 -1.04840 -0.95921 1.14154 -3.09808 -3.09880 -0.99804 1.04551 1.14440 -3.03802 -0.99447 -3.12454 1.02418 -0.99757 -0.98617 -3.12063 1.14080 1.03297 -1.10150 -3.12325 -3.11993 1.03933 -0.99416 -0.99038 -3.11430 1.13539 1.03859 -1.08533 -3.11883 -3.04157 1.09214 -0.95910 -0.90605 -3.05552 1.17642 1.11330 -1.03617 -3.08741 -2.64264 0.50751 -0.46525 2.68490 1.53648 -1.59655 -1.09532 -3.11224 1.02449 2.97592 0.95900 -1.18745 0.95727 -1.05966 3.07708 -1.15106 0.99212 2.98569 1.00736 -3.13264 -1.13907 3.08018 -1.05982 0.93375 -3.06696 1.06980 -0.94612 1.01714 -1.12928 3.13798 -1.05257 3.08419 1.06827 -3.13037 -1.04748 1.07452 1.01856 3.10145 -1.05974 -0.99316 1.08973 -3.07146 0.97467 -1.12505 3.06573 3.12329 1.02357 -1.06883 -1.14268 3.04080 0.94839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.008345 0.001328 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.223984e-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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 16 16 16 17 17 17 19 19 19 20 20 20 15 18 18 4 5 6 21 7 22 23 8 24 25 10 26 27 9 28 29 9 30 31 32 33 11 34 35 12 36 37 13 38 39 18 40 41 15 16 17 42 43 44 19 45 46 20 47 48 49 50 51 52 53 54 1.4948 1.4003 1.2535 1.5519 1.5518 1.5501 1.114 1.547 1.1087 1.1113 1.548 1.1115 1.107 1.5459 1.1113 1.1111 1.5471 1.1102 1.1077 1.547 1.1077 1.1102 1.1102 1.1076 1.5457 1.1083 1.1104 1.5439 1.1104 1.1106 1.5444 1.1063 1.1082 1.5203 1.1042 1.1101 1.5417 1.5548 1.556 1.1113 1.1041 1.1046 1.5463 1.1078 1.1073 1.5437 1.1085 1.1096 1.1055 1.1057 1.1044 1.1066 1.1048 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A102 A103 A104 A105 A106 15 4 4 4 5 5 6 3 3 3 7 7 22 3 3 3 8 8 24 3 3 3 10 10 26 4 4 4 9 9 28 5 5 5 9 9 30 7 7 7 8 8 32 6 6 6 11 11 34 10 10 10 12 12 36 11 11 11 13 13 38 12 12 12 18 18 40 15 15 15 16 16 17 1 1 1 14 14 43 14 14 14 19 19 45 14 14 14 20 20 47 1 1 2 16 16 16 49 49 50 17 17 17 52 52 53 1 3 3 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 5 6 21 6 21 21 7 22 23 22 23 23 8 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 18 40 41 40 41 41 16 17 42 17 42 42 14 43 44 43 44 44 19 45 46 45 46 46 20 47 48 47 48 48 2 13 13 49 50 51 50 51 51 52 53 54 53 54 54 117.8761 109.9298 110.7913 107.66 112.7128 107.6566 107.8915 112.3795 109.6772 108.7249 110.0974 109.135 106.6504 112.1189 108.6052 110.3381 109.2783 109.5783 106.7666 114.9075 109.0 108.5441 109.3085 108.5622 106.1584 111.2484 109.1933 110.1372 109.0896 110.2764 106.7802 111.5431 110.0438 109.0825 110.2715 109.0301 106.7378 110.9685 109.164 110.3093 109.1776 110.2901 106.8282 112.9897 110.048 109.2475 108.779 109.1952 106.3626 112.7498 109.2433 109.1933 109.7426 109.4263 106.2769 112.4652 110.1087 109.5731 108.9282 109.3194 106.2507 112.7745 111.8265 109.4088 108.9235 107.2676 106.3403 112.5964 108.2279 107.1361 113.8445 107.2 107.5068 110.6636 104.6803 108.6219 110.6118 112.1529 109.8301 115.6228 108.2246 108.2933 109.1829 109.2943 105.7692 113.9484 109.6241 108.5405 109.4064 108.8926 106.1291 123.5394 110.5387 125.92 110.2298 111.7812 111.511 107.3682 107.3106 108.447 111.1093 111.6374 110.8464 107.7416 107.7732 107.557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D147 D148 D149 D150 D151 D152 D153 D154 18 18 18 15 15 5 5 5 6 6 6 21 21 21 4 4 4 6 6 6 21 21 21 4 4 4 5 5 5 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 12 12 40 40 41 41 16 16 16 17 17 17 42 42 42 15 15 15 17 17 17 42 42 42 15 15 15 16 16 16 42 42 42 14 14 14 45 45 45 46 46 46 14 14 14 47 47 47 48 48 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 15 15 15 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 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 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 14 43 44 2 13 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 9 30 31 9 30 31 9 30 31 11 34 35 11 34 35 11 34 35 8 32 33 8 32 33 8 32 33 7 32 33 7 32 33 7 32 33 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 18 40 41 18 40 41 18 40 41 1 2 1 2 1 2 1 43 44 1 43 44 1 43 44 19 45 46 19 45 46 19 45 46 20 47 48 20 47 48 20 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 113.3817 -127.4263 -10.1468 1.4692 -178.061 54.7695 177.5822 -66.1528 -179.9916 -57.1789 59.0861 -62.2328 60.5799 176.8449 -54.5287 66.326 -176.9688 -178.6596 -57.805 58.9002 62.4758 -176.6696 -59.9644 172.276 -64.6682 50.5428 -64.0689 58.9869 174.1978 54.6586 177.7144 -67.0746 -55.6224 64.8361 -178.2121 -178.1983 -57.7398 59.212 65.064 -174.4775 -57.5257 55.472 178.192 -65.026 -64.993 57.7271 174.5091 178.3427 -58.9372 57.8447 -174.8567 63.3356 -53.0915 62.2527 -59.555 -175.9822 -53.1333 -174.941 68.6319 54.8847 -65.4878 177.4199 -65.6349 173.9926 56.9003 177.3941 57.0216 -60.0707 -54.9597 65.4047 -177.5061 -177.5494 -57.185 59.9043 65.569 -174.0667 -56.9774 -179.0169 58.6832 -57.1566 -56.498 -178.7978 65.3623 59.1886 -63.1113 -178.9512 -178.8035 59.5149 -57.0018 -56.7847 -178.4663 65.017 59.4679 -62.2137 -178.7304 -174.2 62.636 -54.9085 -51.8491 -175.0131 67.4424 63.8543 -59.3097 -176.8542 -151.1738 29.3097 -26.409 154.0746 88.3008 -91.2156 -62.7821 -178.3271 58.686 170.4867 54.9417 -68.0452 54.8309 -60.7141 176.299 -65.9816 56.8098 171.0268 57.6857 -179.5229 -65.3059 176.4432 -60.7654 53.4515 -175.7003 61.3195 -54.1901 58.2957 -64.6845 179.8059 -60.2865 176.7333 61.2237 -179.41 -60.0792 61.5055 58.3072 177.638 -60.7774 -56.9484 62.3824 -176.033 55.8752 -64.4261 175.6858 178.9741 58.6727 -61.2154 -65.4397 174.259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 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0.05080 0.00277 0.00233 -0.00517 -0.02648 -0.02343 -0.24531 -0.43952 0.35146 -0.19178 -0.18178 -0.08680 -0.03306 -0.10211 0.11415 -0.19202 -0.26595 0.20493 -0.23415 -0.09058 0.40165 0.30040 -0.06132 0.39575 0.18061 0.34974 0.23009 1.04657 -0.20015 0.14563 -0.68123 0.52989 -0.49407 0.01210 -0.00165 0.26858 0.12631 0.02553 0.53039 -0.17159 0.03092 -0.02539 0.18454 0.65343 0.27755 0.04832 -0.61800 0.02011 -0.17608 0.01705 -0.00606 0.47716 -0.27058 -0.13624 -0.43685 -0.31962 0.19994 -0.11060 -0.07723 -0.12650 0.18138 0.35368 0.21821 0.30894 -0.29066 0.43387 -0.25210 -0.05038 -0.01471 0.45600 -0.01588 -0.10569 0.02943 0.55359 -0.11903 0.24470 -0.21127 0.12519 0.49715 -0.00658 0.38781 -0.10361 -0.39114 -0.37242 -0.39426 0.02405 0.20481 -0.19372 0.06511 -0.20687 0.03882 0.02470 -0.14438 0.55727 -0.03387 -0.13374 -0.09828 0.10398 -0.06008 -0.18204 -0.05011 0.10236 0.20300 -1.48242 -0.08767 0.15203 -0.02480 -0.16608 -0.24189 0.17067 -0.01063 -0.12839 0.07618 0.01479 0.30687 -0.15799 -0.11565 -0.36820 0.43197 0.29618 -0.94912 0.48113 0.00224 -0.06484 -0.17383 0.01729 0.05826 0.01857 0.80014 0.01851 -0.36681 -0.00356 0.05937 -0.04786 0.08919 0.03684 0.12438 -0.19758 -0.28735 -0.16064 1.74423 0.30899 0.37538 0.63228 0.00549 -0.95195 0.23358 -0.33541 -0.17020 -0.02325 0.52159 0.65448 -0.35655 -0.53001 -1.13203 -0.38850 0.18581 -0.07962 -0.05373 0.39055 0.03015 -0.14119 0.21639 0.08069 0.18906 0.02931 -0.01272 -0.00431 -0.05434 -0.00713 -0.00497 0.02001 0.00416 -0.07175 0.00974 0.00292 -0.08446 -0.02168 -0.03159 0.00816 0.01294 -0.08591 -0.02138 0.05354 -0.02169 -0.00442 -0.00593 0.00096 0.00195 -0.00051 0.00305 -0.00185 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 0.2223 1.0619 1.0869 1.5357 -118.3571 -127.6969 -128.0776 1.1460 3.1602 -3.7829 6.3534 -2.9864 -3.3670 1.1460 3.1602 -3.7829 75.9743 -13.3273 15.1436 -7.4783 -13.1414 16.9101 -6.8763 -3.3735 7.1427 -6.6398 -21225.5520 -544.6763 -859.6383 -138.4380 7.7921 -52.0571 -86.0477 -64.8027 -80.9170 -3670.9722 -3747.7816 -232.5447 -77.0251 -13.1545 -17.3441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:19,20,16,17,9,11,7,8,10,12,4,5,6,13,15,14,3,18,2,1/E:(1,2)(3,4)(7,8)(11,12)/CRV:18.3,19.1/rA:54OO1CCCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s10;s11;s12;;s1s14;s14;s14;s1s2s13;s16;s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3252431 0.0618864 0.0608842 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= 246 246 246 247 247 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 17766 NPrTT= 87258 LenC2= 12650 LenP2D= 38776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.31D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 245 246 246 246 247 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -855.024713205182 -855.119054109634 -0.094340904451 -855.480264572310 -0.361210462676 -854.290390016866 1.189874555444 -855.470031948023 -1.179641931157 -855.607373988420 -0.137342040397 -855.608126557996 -0.000752569576 -855.608451701924 -0.000325143928 -855.608480966957 -0.000029265033 -855.608696848161 -0.000215881204 -855.608697098925 -0.000000250764 -855.608697138388 -0.000000039463 -855.608697306846 -0.000000168458 -855.608697337869 -0.000000031023 -855.608697338296 -0.000000000427 -855.608697338360 -0.000000000064 -855.608697338356 0.000000000004 -855.608697338 17 8.517216156885e+02 -5.029241324466e+03 1.802245666778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644847. IVT= 237346 IEndB= 237346 NGot= 939524096 MDV= 289611670 LenX= 289611670 LenY= 289539405 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.74643699e-02 4.17771326e-01 4.27617054e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000426069 0.008658845 0.014141232 -0.004526269 -0.044203206 -0.052216328 0.001651014 0.008814050 0.002123840 -0.000899957 -0.003677382 0.003016746 0.002948157 -0.005761427 -0.000223731 -0.002350261 -0.006103294 0.002266049 -0.006831558 0.004036503 0.003818932 -0.001345908 -0.002520406 -0.007810921 -0.005952605 -0.002440357 -0.001358829 0.000404755 0.005130006 -0.000210589 0.000118351 -0.005758198 -0.001483689 -0.000969501 0.001587427 -0.004341621 -0.006923139 0.003490865 0.001743291 0.002490037 -0.001360925 0.007726814 0.005049158 0.000016245 0.005252013 -0.002411230 0.008677165 0.000006382 0.000541832 -0.003644326 0.000939508 -0.002779525 0.039561912 0.043277940 -0.004682913 -0.006471893 -0.003871137 0.005499273 0.000419983 -0.002078256 -0.000128231 0.002549448 -0.001330400 0.001308619 -0.000040338 0.002296426 0.000552321 0.001783192 -0.002589864 -0.000831911 0.003429891 0.000456776 0.000261776 -0.001187794 -0.000802062 -0.000487152 0.001126354 -0.002704665 0.000570362 -0.000633252 0.002448720 0.001194170 -0.001974752 0.000176003 -0.001825720 0.000744577 0.000624045 -0.000512135 -0.000463923 -0.001782492 0.000308119 -0.001028766 0.002044655 0.001098867 0.002035851 -0.000570317 -0.001631377 -0.000905191 -0.000274958 0.001759695 0.001106258 -0.000391062 0.000003974 -0.000316824 0.002080805 -0.000319089 -0.000333872 0.002013163 0.000151736 0.000633677 -0.001951648 0.000085597 0.001758372 0.001727540 -0.000042539 0.000801530 0.001199685 0.002247628 -0.003302010 -0.004795010 -0.001107708 -0.002459196 -0.001147374 0.001079330 -0.006313214 -0.001933277 0.006979109 -0.001207820 -0.001696950 0.001315297 0.000434015 0.000856054 0.000515064 0.000682331 -0.000609226 -0.001067141 0.000209283 0.000861913 0.000310435 -0.000046510 0.001160956 -0.000597380 0.000184644 0.001071407 -0.000131135 0.003072801 -0.005893114 0.006107644 -0.002995938 -0.001606850 -0.000539393 -0.000373795 -0.000561017 -0.001615254 0.003970684 0.005298411 0.000227718 0.002609716 -0.004601278 0.006155061 -0.002001014 0.000207359 0.052216328 0.007762221 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -855.620047294085 -855.620071956232 -0.000024662148 -855.620071718912 0.000000237320 -855.620072076551 -0.000000357639 -855.620072118034 -0.000000041484 -855.620072126510 -0.000000008476 -855.620072126685 -0.000000000175 -855.620072126692 -0.000000000008 -855.620072127 8 8.509678023078e+02 -4.982912486882e+03 1.779554746417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644847. IVT= 237346 IEndB= 237346 NGot= 939524096 MDV= 289611670 LenX= 289611670 LenY= 289539405 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798185 -18.754882 -10.022938 -9.943697 -9.908307 -9.903292 -9.895093 -9.891560 -9.888955 -9.888480 -9.887347 -9.884048 -9.883765 -9.881977 -9.881904 -9.881754 -9.881532 -9.880308 -9.879522 -9.872469 -0.998119 -0.922861 -0.747127 -0.741476 -0.727394 -0.698474 -0.671087 -0.667006 -0.656832 -0.649091 -0.612692 -0.583462 -0.557363 -0.549718 -0.535878 -0.517273 -0.504154 -0.493025 -0.483775 -0.482998 -0.444026 -0.434210 -0.418915 -0.417291 -0.413176 -0.402133 -0.395935 -0.384012 -0.380482 -0.376120 -0.373070 -0.360697 -0.359596 -0.354914 -0.354202 -0.346610 -0.335786 -0.325722 -0.323018 -0.319921 -0.317628 -0.309998 -0.307290 -0.303294 -0.292927 -0.291740 -0.287951 -0.283179 -0.282312 -0.278211 -0.277623 -0.272028 -0.271735 -0.270265 -0.261514 -0.245487 -0.245200 -0.241367 -0.223308 -0.040007 0.053444 0.078690 0.083650 0.088516 0.095951 0.097348 0.098907 0.106173 0.110145 0.114587 0.118857 0.122312 0.124434 0.126516 0.134428 0.135816 0.142602 0.144246 0.149740 0.151512 0.152955 0.155544 0.161121 0.161944 0.167265 0.169200 0.172807 0.174196 0.176564 0.181596 0.184034 0.191073 0.192122 0.195137 0.196797 0.199113 0.203805 0.206341 0.207386 0.208649 0.216224 0.220790 0.223284 0.226172 0.228636 0.229439 0.237431 0.241653 0.246705 0.250802 0.254086 0.263006 0.265406 0.272042 0.274399 0.279004 0.295284 0.299728 0.301133 0.306349 0.307576 0.313159 0.319005 0.321301 0.322429 0.333625 0.339918 0.344229 0.345842 0.356229 0.360951 0.363266 0.373537 0.379426 0.384369 0.396263 0.401398 0.405830 0.410790 0.421742 0.428828 0.437278 0.441269 0.451350 0.460928 0.466437 0.474291 0.484645 0.485252 0.487100 0.497149 0.502193 0.509277 0.510227 0.521796 0.533972 0.539986 0.541763 0.545119 0.550781 0.566914 0.601829 0.611034 0.617938 0.638414 0.682778 0.722800 0.730129 0.755299 0.773906 0.787644 0.823814 0.839763 0.853921 0.856486 0.882494 0.892547 0.897468 0.923393 0.928530 0.940505 0.950524 0.965167 0.973676 0.978032 0.992091 0.996517 0.999267 1.015152 1.019479 1.027078 1.038063 1.059422 1.065432 1.065619 1.071825 1.081189 1.101737 1.109561 1.113014 1.119655 1.125292 1.135062 1.151104 1.154591 1.162148 1.167413 1.178712 1.184140 1.190564 1.205493 1.207693 1.212583 1.215857 1.251435 1.259989 1.283043 1.300832 1.318595 1.353568 1.363893 1.414955 1.439696 1.447877 1.462583 1.576296 1.704137 1.757924 22.410328 22.473195 22.482650 22.546854 22.582372 22.590512 22.593539 22.612227 22.624628 22.652772 22.661169 22.669667 22.675505 22.679492 22.684081 22.694419 22.700942 22.711319 41.525292 41.557180 29.115696 29.116950 15.957221 15.958026 15.955830 15.958843 15.958519 15.958020 15.958977 15.958039 15.958500 15.957877 15.957558 15.958503 15.957496 15.958636 15.958235 15.957707 15.957794 15.957500 2.487876 2.811452 1.289781 1.379907 1.358414 1.395315 1.431358 1.409799 1.396070 1.472817 1.483961 1.517930 1.323198 1.431936 1.356790 1.346821 1.298961 1.693900 1.351055 1.065149 1.285683 1.074731 1.049191 0.961689 0.964648 1.544032 1.319717 1.102957 1.058985 1.035965 1.204167 1.188715 1.182126 1.158962 1.162505 1.157331 1.248733 1.266374 1.237880 1.163453 1.144829 1.312722 1.376613 1.223375 1.457965 1.399459 1.187295 1.301201 1.321264 1.297138 1.116241 1.258255 1.148286 1.307099 1.069611 1.898300 1.697175 1.426210 2.394601 2.260963 2.059177 1.153419 0.992459 1.118983 1.097607 1.038272 1.088917 1.053474 0.970127 1.021952 1.073623 1.234586 1.135567 1.066828 1.371845 1.234627 1.129627 0.950006 1.169076 1.206316 1.036622 1.238861 1.030520 1.137059 1.109623 1.326219 0.998163 1.163314 1.337709 1.276307 1.054508 1.230708 1.245543 1.313209 1.381453 1.229012 1.447458 1.469566 1.458914 1.234424 1.313518 1.271842 1.257628 1.416740 1.247170 1.324587 1.504570 1.452851 1.447308 1.322649 1.340108 1.419869 1.354221 1.666817 1.486501 1.489033 1.195547 1.362754 1.261828 1.438594 1.332094 1.493370 1.795972 1.528914 1.569322 1.337046 1.538915 1.819561 1.716868 1.746481 1.675657 1.498474 1.533056 1.690178 1.747269 1.849689 1.875692 1.861229 2.080423 2.437303 2.035174 2.187058 2.281179 2.287839 2.030952 2.201355 2.141352 2.085298 2.471949 2.232817 2.359683 2.076238 2.410041 2.715203 2.257373 2.038791 1.798223 2.341499 1.836861 1.915792 1.910692 1.884273 1.932972 1.698195 1.850123 2.147943 1.524624 2.279228 2.484407 2.039985 2.310612 2.609234 2.982479 2.826315 2.799623 2.665250 2.862955 2.869965 2.847665 2.930785 2.870307 3.054648 3.103216 2.998558 3.069576 3.063064 2.890046 2.825096 2.900085 3.114181 2.961118 2.967041 2.910606 2.645590 2.566588 2.931129 2.761096 2.641285 2.601124 2.634266 2.632298 2.653493 2.673975 2.633994 2.632813 2.673254 2.708838 2.638835 2.638498 2.654170 2.706304 2.711696 2.667441 2.727809 2.748757 2.744789 2.791518 2.813902 2.776226 2.771739 2.771211 2.846382 2.848002 2.859595 2.886267 2.927913 5.103298 5.222219 57.407342 57.416147 57.419131 57.416873 57.406739 57.414679 57.402489 57.411698 57.408977 57.390596 57.389901 57.386802 57.375124 57.363835 57.382189 57.384941 57.385523 57.377777 105.848297 105.841123 8.509678023078D+02 PT5448.200S Fri Feb 9 13:28:23 2018 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13235 0.85929 0.94791 0.88876 1.01409 1.22336 1.20395 0.17276 0.42941 0.37757 1.13243 0.85923 0.97086 0.83667 1.27654 1.05995 1.08261 0.42658 0.28968 0.28619 1.17433 0.81411 0.72283 0.54887 0.86601 0.88295 0.86621 -0.01289 0.06403 0.01714 1.17429 0.81418 0.72250 0.63041 0.86652 0.88715 0.90933 0.07577 0.16809 0.21996 1.17428 0.81420 0.72316 0.62367 0.88685 0.90549 0.87308 0.12954 0.20318 0.12289 1.17429 0.81413 0.72203 0.65283 0.86900 0.88050 0.91263 0.06509 0.15315 0.22595 1.17428 0.81423 0.72294 0.61862 0.88513 0.90399 0.87354 0.13094 0.18193 0.10519 1.17428 0.81423 0.72277 0.62114 0.86082 0.89040 0.91190 0.05876 0.16995 0.18804 1.17429 0.81427 0.72434 0.61183 0.89141 0.90150 0.86868 0.14024 0.17078 0.09069 1.17428 0.81418 0.72297 0.61592 0.86593 0.88273 0.91551 0.04854 0.14890 0.21116 1.17428 0.81420 0.72343 0.61603 0.86791 0.88268 0.91268 0.04296 0.14345 0.19813 1.17427 0.81424 0.72292 0.61804 0.85090 0.88666 0.92787 0.04647 0.13418 0.21796 1.17422 0.81415 0.72438 0.65070 0.86692 0.89415 0.93351 0.08293 0.15979 0.22801 1.17434 0.81412 0.72745 0.54722 0.85938 0.87471 0.88288 0.00304 0.05371 0.01532 1.17440 0.81405 0.74404 0.66736 0.71899 0.90174 0.97387 0.04603 0.13400 0.23616 1.17428 0.81424 0.72307 0.63329 0.91941 0.88957 0.85601 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35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.249457 -0.220733 0.056414 -0.468205 -0.456347 -0.469598 -0.410779 -0.412304 -0.388018 -0.400128 -0.375746 -0.393507 -0.528768 0.047848 -0.410633 -0.410736 -0.403059 0.241831 -0.740803 -0.718513 0.190276 0.198338 0.196102 0.193422 0.204571 0.202439 0.197314 0.195070 0.196257 0.197191 0.194523 0.190885 0.198716 0.209360 0.198390 0.196248 0.196595 0.227979 0.209333 0.248371 0.233192 0.202951 0.219171 0.244765 0.209120 0.203624 0.204064 0.197385 0.215583 0.207697 0.274348 0.216599 0.220945 0.220418 0.00000 -9.90329 -9.89509 -9.89156 -9.88896 -9.88848 -9.88735 -9.88405 -9.88377 -9.88198 -9.88190 -9.88175 -9.88153 -9.88031 -9.87952 -9.87247 -0.99812 -0.92286 -0.74713 -0.74148 -0.72739 -0.69847 -0.67109 -0.66701 -0.65683 -0.64909 -0.61269 -0.58346 -0.55736 -0.54972 -0.53588 -0.51727 -0.50415 -0.49303 -0.48378 -0.48300 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-0.00844 0.05650 0.03999 1.17431 0.81419 0.72201 0.63612 0.86013 0.88121 0.91040 0.06945 0.16330 0.21932 1.17430 0.81422 0.72230 0.63494 0.88120 0.90243 0.87109 0.12470 0.19590 0.13051 1.17431 0.81415 0.72171 0.65539 0.86192 0.87818 0.91114 0.05916 0.15493 0.21427 1.17431 0.81424 0.72252 0.62765 0.87882 0.90118 0.87137 0.12765 0.17165 0.11364 1.17431 0.81424 0.72233 0.62978 0.85437 0.88400 0.91300 0.05960 0.16362 0.18908 1.17431 0.81428 0.72384 0.62019 0.88934 0.89295 0.86800 0.14078 0.15327 0.10572 1.17430 0.81420 0.72256 0.62322 0.85819 0.88199 0.91477 0.04717 0.14946 0.20851 1.17430 0.81421 0.72268 0.62458 0.86028 0.88177 0.91062 0.04391 0.14612 0.19335 1.17429 0.81425 0.72334 0.62070 0.84213 0.88689 0.92996 0.04662 0.13693 0.20755 1.17424 0.81416 0.72540 0.65342 0.85561 0.89542 0.93476 0.07964 0.16464 0.22386 1.17436 0.81413 0.72686 0.55787 0.84984 0.87270 0.88651 0.01078 0.04942 0.04315 1.17443 0.81406 0.74408 0.65967 0.71619 0.89110 0.97141 0.03467 0.13293 0.22039 1.17430 0.81426 0.72190 0.64885 0.92064 0.88595 0.84732 0.17990 0.16345 0.05415 1.17430 0.81427 0.72199 0.63140 0.85038 0.88509 0.91734 0.06403 0.14527 0.18573 1.17469 0.81389 0.80741 0.26236 0.84995 0.79104 0.77754 0.05288 0.12292 0.09756 1.17423 0.81439 0.72228 0.69561 0.92348 0.90516 0.88016 0.23561 0.20311 0.17008 1.17425 0.81436 0.72376 0.69269 0.88730 0.89700 0.91871 0.17471 0.19252 0.23658 0.51542 0.29716 0.51535 0.28915 0.51295 0.29752 0.51269 0.30174 0.51701 0.27431 0.51318 0.29038 0.51375 0.29714 0.51359 0.29522 0.51522 0.29009 0.51513 0.28908 0.51339 0.29720 0.51334 0.29950 0.51543 0.28723 0.51534 0.27642 0.51347 0.29421 0.51396 0.29390 0.51359 0.29486 0.51125 0.25963 0.51332 0.28050 0.50915 0.24386 0.50602 0.25950 0.51494 0.28042 0.51566 0.26974 0.50829 0.25403 0.51462 0.27628 0.51571 0.27546 0.51398 0.27808 0.51441 0.29185 0.51095 0.27646 0.51260 0.27535 0.50943 0.23617 0.51051 0.27725 0.51222 0.26297 0.51090 0.27268 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.267312 -0.250043 0.038041 -0.450440 -0.451578 -0.445167 -0.403028 -0.404320 -0.382700 -0.394353 -0.371830 -0.382656 -0.521149 0.014375 -0.358937 -0.410721 -0.389792 0.249758 -0.724105 -0.711903 0.187416 0.195499 0.189530 0.185568 0.208679 0.196445 0.189108 0.191194 0.194694 0.195788 0.189405 0.187159 0.197342 0.208240 0.192320 0.192138 0.191549 0.229116 0.206180 0.246990 0.234475 0.204636 0.214593 0.237681 0.209101 0.208830 0.207946 0.193731 0.212596 0.212054 0.254395 0.212234 0.224803 0.216421 0.00000 1.98404971e-01 4.19974187e-01 4.57479357e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5043 1.0675 1.1628 1.6571 -114.8923 -128.1342 -127.8917 1.1456 3.2953 -3.7485 8.7471 -4.4947 -4.2523 1.1456 3.2953 -3.7485 101.4366 -14.1324 10.3512 -4.9856 -15.3942 18.6921 -6.7028 -4.4631 5.1592 -6.6231 -21944.1548 -567.8261 -843.2235 -161.2316 11.9152 -70.8262 -68.8577 -81.4530 -64.4969 -3836.6213 -3896.7126 -230.8480 -69.2718 -18.7629 -27.3686 0 -855.6200721 3.571E-9 1.004E-5 6.5032312,-3.3417305,-3.1615007,0.8517577,2.4499771,-2.7869499 C01 [X(C18H34O2)] 0.198405 0.4199742 0.4574794 @ 0.000001017 0.000055844 -0.000007026 -0.000010060 0.000015849 0.000017938 0.000015385 -0.000006042 -0.000000729 -0.000009433 0.000012380 0.000004855 -0.000005310 -0.000006200 0.000004455 -0.000003868 -0.000008354 0.000002362 0.000005558 -0.000001603 -0.000002498 0.000004051 -0.000014325 0.000003992 -0.000003779 0.000001955 0.000009221 0.000004204 0.000009872 0.000002424 -0.000000296 -0.000005828 -0.000005816 0.000000743 0.000005297 0.000005447 0.000012074 0.000011465 -0.000015576 0.000014432 -0.000004169 -0.000000069 0.000025491 0.000000639 0.000010672 -0.000026308 0.000013119 0.000008106 -0.000003662 0.000047472 0.000009834 -0.000003074 -0.000043330 -0.000012825 0.000018209 0.000001540 0.000004494 -0.000008233 -0.000015171 -0.000007774 -0.000003228 0.000006452 0.000000659 0.000001430 0.000003608 -0.000000868 0.000001791 -0.000003476 -0.000008839 -0.000001229 -0.000005488 -0.000000488 0.000003360 -0.000007794 0.000003915 0.000000911 0.000001988 -0.000008868 -0.000000796 0.000002149 0.000000154 -0.000000231 0.000001413 0.000006652 -0.000003844 0.000000660 0.000000197 -0.000002647 -0.000010139 0.000003904 0.000001176 -0.000004041 0.000009510 0.000001645 -0.000008309 -0.000003519 -0.000002464 -0.000007290 0.000003806 -0.000001980 -0.000003557 0.000000095 0.000002879 -0.000000836 0.000004352 0.000000204 0.000003570 0.000003444 -0.000002050 0.000003123 -0.000007198 -0.000005390 -0.000004685 0.000001639 0.000005369 -0.000001709 -0.000000252 -0.000009284 0.000009443 0.000002004 -0.000001692 -0.000000690 0.000002629 -0.000006967 0.000000721 -0.000008613 -0.000002332 -0.000011870 0.000001838 0.000002003 0.000001078 0.000001672 0.000000361 -0.000008364 0.000000381 0.000002966 -0.000000793 -0.000009893 0.000008389 -0.000012535 -0.000012087 -0.000005565 0.000002695 -0.000000480 -0.000005179 -0.000008091 -0.000010299 -0.000000420 -0.000015935 0.000011783 -0.000013722 -0.000007433 -0.000009133 0.000006822 0.000017514 -0.000007651 -0.000000326 -0.000000568 -0.000009005 0.000002900 -0.000001219 0.000007072 248.19139999999987 AuxInfo=1/0/N:19,20,16,17,9,11,7,8,10,12,4,5,6,13,15,14,3,18,2,1/E:(1,2)(3,4)(7,8)(11,12)/CRV:18.3,19.1/rA:54OO1CCCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s10;s11;s12;;s1s14;s14;s14;s1s2s13;s16;s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000251254 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C18H34O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:19,20,16,17,9,11,7,8,10,12,4,5,6,13,15,14,3,18,2,1/E:(1,2)(3,4)(7,8)(11,12)/CRV:18.3,19.1/rA:54OO1CCCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s10;s11;s12;;s1s14;s14;s14;s1s2s13;s16;s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31953.inp" -scrdir="/scratch/" chk=000251254-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 000251254 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000296 0.000059 0.071456 0.023603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.779167e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1496.7698723647 268 616 268 79 79 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 54 54 54 1.00e+00 60 F C18H34O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:19,20,16,17,9,11,7,8,10,12,4,5,6,13,15,14,3,18,2,1/E:(1,2)(3,4)(7,8)(11,12)/CRV:18.3,19.1/rA:54OO1CCCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s10;s11;s12;;s1s14;s14;s14;s1s2s13;s16;s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3252432 0.0618864 0.0608842 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= 17766 NPrTT= 87258 LenC2= 12650 LenP2D= 38776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.31D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 246 246 246 246 247 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -855.051414073541 -855.248858831027 -0.197444757487 -855.405095867738 -0.156237036711 -853.973364255840 1.431731611899 -855.463424718436 -1.490060462596 -855.612069780267 -0.148645061831 -855.618717020385 -0.006647240117 -855.619730569490 -0.001013549106 -855.619818606010 -0.000088036520 -855.620013628606 -0.000195022596 -855.620011990513 0.000001638093 -855.620014148256 -0.000002157743 -855.620014216308 -0.000000068052 -855.620014242032 -0.000000025725 -855.620014245744 -0.000000003711 -855.620014245870 -0.000000000127 -855.620014245869 0.000000000002 -855.620014246 17 8.509680097370e+02 -4.982912778208e+03 1.779554881861e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645303. IVT= 237802 IEndB= 237802 NGot= 939524096 MDV= 289611214 LenX= 289611214 LenY= 289538949 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= 36046 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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=659423263. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 1.83D+02 3.52D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 6.84D+01 1.87D+00. 162 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.40D-01 3.07D-02. 162 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 3.16D-05 3.32D-04. 61 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.56D-09 3.04D-06. 3 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 5.64D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 712 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.427 -4.939 177.362 -1.850 -2.754 163.185 317.170 -10.346 316.124 -4.028 -9.438 285.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4055.100S Fri Feb 9 13:45:28 2018 -18.79819 -18.75487 -10.02293 -9.94370 -9.90831 -9.90329 -9.89510 -9.89156 -9.88895 -9.88848 -9.88735 -9.88405 -9.88377 -9.88197 -9.88190 -9.88175 -9.88153 -9.88031 -9.87952 -9.87247 -0.99812 -0.92286 -0.74713 -0.74148 -0.72739 -0.69847 -0.67109 -0.66700 -0.65683 -0.64909 -0.61269 -0.58346 -0.55736 -0.54972 -0.53588 -0.51727 -0.50415 -0.49303 -0.48378 -0.48299 -0.44402 -0.43421 -0.41891 -0.41730 -0.41318 -0.40213 -0.39593 -0.38401 -0.38048 -0.37612 -0.37307 -0.36069 -0.35960 -0.35491 -0.35420 -0.34661 -0.33578 -0.32572 -0.32302 -0.31992 -0.31763 -0.31000 -0.30729 -0.30329 -0.29293 -0.29174 -0.28795 -0.28317 -0.28231 -0.27822 -0.27762 -0.27203 -0.27173 -0.27027 -0.26151 -0.24549 -0.24520 -0.24136 -0.22330 -0.04000 0.05345 0.07869 0.08365 0.08852 0.09595 0.09735 0.09891 0.10617 0.11015 0.11459 0.11886 0.12231 0.12444 0.12652 0.13443 0.13582 0.14260 0.14424 0.14974 0.15150 0.15295 0.15555 0.16111 0.16194 0.16726 0.16920 0.17281 0.17420 0.17657 0.18160 0.18403 0.19108 0.19213 0.19514 0.19680 0.19911 0.20380 0.20634 0.20739 0.20865 0.21622 0.22079 0.22328 0.22617 0.22864 0.22944 0.23743 0.24165 0.24670 0.25080 0.25409 0.26301 0.26540 0.27204 0.27440 0.27901 0.29528 0.29972 0.30114 0.30635 0.30758 0.31316 0.31900 0.32130 0.32243 0.33362 0.33991 0.34423 0.34584 0.35623 0.36095 0.36327 0.37354 0.37943 0.38437 0.39627 0.40140 0.40583 0.41079 0.42173 0.42883 0.43727 0.44127 0.45137 0.46093 0.46643 0.47429 0.48465 0.48526 0.48710 0.49714 0.50220 0.50928 0.51023 0.52180 0.53398 0.54000 0.54177 0.54512 0.55079 0.56692 0.60183 0.61103 0.61794 0.63841 0.68278 0.72280 0.73013 0.75529 0.77392 0.78766 0.82381 0.83976 0.85392 0.85647 0.88250 0.89254 0.89745 0.92340 0.92853 0.94050 0.95053 0.96517 0.97368 0.97803 0.99209 0.99652 0.99927 1.01515 1.01950 1.02709 1.03807 1.05942 1.06543 1.06562 1.07183 1.08119 1.10174 1.10957 1.11302 1.11966 1.12529 1.13506 1.15110 1.15459 1.16215 1.16741 1.17871 1.18414 1.19057 1.20549 1.20769 1.21259 1.21585 1.25144 1.25999 1.28304 1.30083 1.31858 1.35357 1.36389 1.41496 1.43970 1.44788 1.46258 1.57630 1.70415 1.75794 22.41033 22.47319 22.48265 22.54686 22.58237 22.59052 22.59354 22.61223 22.62463 22.65277 22.66117 22.66966 22.67551 22.67950 22.68409 22.69442 22.70094 22.71132 41.52529 41.55719 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.267361 -0.250090 0.038096 -0.450480 -0.451408 -0.445242 -0.402967 -0.404414 -0.382589 -0.394273 -0.371844 -0.382625 -0.521285 0.014390 -0.358806 -0.410862 -0.389826 0.249902 -0.723991 -0.711940 0.187376 0.195486 0.189527 0.185520 0.208634 0.196445 0.189105 0.191171 0.194676 0.195793 0.189429 0.187109 0.197322 0.208223 0.192310 0.192138 0.191547 0.229123 0.206178 0.247025 0.234496 0.204640 0.214591 0.237625 0.209096 0.208862 0.207940 0.193742 0.212578 0.212041 0.254360 0.212242 0.224833 0.216431 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 O O C C C C C C C C C C C C C C C C C C -0.267361 -0.250090 0.225472 -0.065466 -0.057254 -0.059692 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.4317 17.9756 20.4802 32.7202 39.6593 55.2548 57.3610 69.3564 90.8633 101.7190 120.0320 122.4107 135.6763 147.6498 167.6330 198.6954 213.1721 215.4375 221.5405 248.4862 277.0941 294.2908 299.9817 311.7037 326.8036 352.5881 401.8265 430.0149 440.9933 457.5134 464.7330 512.3807 519.7304 550.8614 575.9597 668.2749 722.0300 739.3853 743.9750 763.6864 774.5277 782.6069 812.9420 813.4661 831.8118 840.9337 868.1929 888.8226 907.8208 908.5238 924.8207 937.1955 955.9743 968.2018 988.4771 1008.2863 1011.1312 1025.9932 1029.0322 1036.1265 1050.8589 1054.0676 1059.6599 1065.7563 1076.7935 1089.8787 1096.6732 1102.9609 1114.7464 1134.9001 1141.7690 1151.3948 1162.8508 1170.4784 1183.2118 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