Gaussian 09 GINC-KIMIK2111 CBGUSER 000156312 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.1776999999998 0 1 AuxInfo=1/0/N:22,24,16,20,17,18,13,21,23,19,15,14,12,11,8,10,9,7,6,4,3,5,1,2/CRV:4.3,8.3,9.3,18.1/rA:48OOOOOOO1CCCCCCCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2s9;s3s8;s1s9;s4s11s12;s2s10;s8;s10;s5s10;s6s17;s15;s19s20;s21;s5s7;s23;s11;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s3;s4;s22;s22;s22;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29889.inp" -scrdir="/scratch/" chk=000156312.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156312 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 22 22 23 24 24 24 9 13 11 15 12 40 14 41 18 23 19 45 23 9 10 12 16 11 13 15 17 18 14 25 14 26 27 28 29 20 30 31 32 33 19 34 35 36 37 21 38 21 39 22 42 43 44 24 46 47 48 1.437 1.4338 1.4318 1.4399 1.4275 0.9723 1.4142 0.9723 1.4074 1.3739 1.4263 0.9721 1.2235 1.5177 1.6027 1.5864 1.533 1.49 1.5097 1.5687 1.5647 1.553 1.5359 1.0944 1.551 1.0909 1.0825 1.0818 1.0973 1.5055 1.0963 1.0936 1.0966 1.0928 1.5389 1.0951 1.0951 1.0945 1.0942 1.5078 1.0972 1.3436 1.0878 1.5024 1.0952 1.0949 1.0944 1.4987 1.0929 1.0927 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 14 18 19 9 9 9 10 10 12 1 1 8 8 11 8 8 8 15 15 17 2 2 2 9 9 14 3 3 3 8 8 14 1 1 9 9 27 4 4 4 11 11 12 2 2 2 10 10 20 8 8 8 31 31 32 10 10 10 19 19 34 5 5 5 10 10 36 6 6 6 17 17 21 15 15 21 19 19 20 21 21 21 42 42 43 5 5 7 23 23 23 46 46 47 2 3 4 5 6 8 8 8 8 8 8 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 15 40 41 23 45 10 12 16 12 16 16 8 11 11 13 13 15 17 18 17 18 18 9 14 25 14 25 25 8 14 26 14 26 26 27 28 27 28 28 11 12 29 12 29 29 10 20 30 20 30 30 31 32 33 32 33 33 19 34 35 34 35 35 10 36 37 36 37 37 17 21 38 21 38 38 21 39 39 20 22 22 42 43 44 43 44 44 7 24 24 46 47 48 47 48 48 116.7065 108.2057 107.4769 116.3387 107.9305 105.7104 99.8909 114.267 110.0394 113.3409 112.6085 115.9637 114.1989 105.0064 128.0193 124.9618 108.9354 111.7498 110.376 107.8819 109.5992 108.248 108.1342 113.8461 107.9119 101.4448 113.9272 111.5749 110.8606 108.1581 106.2325 105.8744 113.6744 111.986 117.6073 117.3648 118.2682 119.0644 114.7158 112.1838 112.7043 107.4625 104.9532 109.7186 109.8084 113.5447 105.7434 107.8019 114.3099 109.08 105.9047 112.2954 111.2479 113.0243 104.9998 109.5014 105.2438 114.6917 109.1217 111.2445 106.032 108.744 106.5782 107.4953 109.2751 110.2507 111.2034 112.3631 106.2464 109.0937 110.1993 106.733 113.8513 107.3591 109.3271 124.7682 115.9025 119.3283 121.9865 116.7586 121.2303 112.1503 110.3016 110.5902 107.5191 107.5431 108.6004 125.5129 110.4256 124.0614 109.7495 109.7524 109.4082 110.6227 108.5661 108.7126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 11 40 40 40 41 41 41 23 23 23 18 18 45 45 45 10 10 10 12 12 12 16 16 16 9 9 9 12 12 12 16 16 16 9 9 9 10 10 10 16 16 16 9 9 9 10 10 10 12 12 12 1 1 1 8 8 8 13 13 13 8 8 11 11 8 8 8 17 17 17 18 18 18 8 8 8 15 15 15 18 18 18 8 8 8 15 15 15 17 17 17 2 2 2 9 9 9 25 25 25 3 3 3 8 8 8 26 26 26 2 2 10 10 30 30 10 10 10 34 34 34 35 35 35 6 6 17 17 38 38 15 15 39 39 19 19 19 20 20 20 5 5 5 7 7 7 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 11 11 11 15 15 15 12 12 12 14 14 14 18 18 18 23 23 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 9 14 25 10 20 30 8 14 26 11 12 29 10 36 37 7 24 17 21 38 1 11 13 1 11 13 1 11 13 15 17 18 15 17 18 15 17 18 3 14 26 3 14 26 3 14 26 31 32 33 31 32 33 31 32 33 2 14 25 2 14 25 2 14 25 27 28 27 28 2 20 30 2 20 30 2 20 30 19 34 35 19 34 35 19 34 35 5 36 37 5 36 37 5 36 37 4 12 29 4 12 29 4 12 29 4 11 29 4 11 29 4 11 29 21 39 21 39 21 39 6 21 38 6 21 38 6 21 38 20 22 20 22 20 22 19 22 19 22 42 43 44 42 43 44 46 47 48 46 47 48 -59.1194 52.7842 177.2132 44.8006 170.9148 -76.1583 -57.9965 57.6642 178.0517 55.6692 173.8769 -65.0114 -179.9989 -59.2036 57.2151 0.0027 179.9743 167.9794 -66.3374 52.2731 162.3749 -70.5721 93.7177 -83.3964 43.6566 -152.0536 37.0454 164.0984 -31.6118 55.6721 -63.4302 176.0514 -51.3377 -170.44 69.0417 -178.4281 62.4696 -58.0487 94.9551 -22.1158 -145.4602 -154.1796 88.7495 -34.5949 -26.6815 -143.7524 92.9032 -160.9295 -43.5703 74.5788 77.8703 -164.7705 -46.6214 -47.8601 69.4991 -172.3519 -160.2075 79.7696 -40.2488 71.6665 -48.3564 -168.3748 -93.2463 146.7308 26.7123 -153.619 -6.2684 7.7706 155.1213 -42.1016 -163.5413 78.1366 79.3868 -42.0528 -160.375 -162.9583 75.602 -42.7202 174.5232 55.7645 -61.5446 54.799 -63.9597 178.7311 -63.7239 177.5174 60.2083 62.1216 -57.4512 -176.4043 -177.8981 62.5291 -56.424 -60.4723 179.9549 61.0018 38.8119 -83.8951 158.1793 154.7043 31.9973 -85.9284 -83.6253 153.6677 35.742 113.0657 -124.5644 -6.6996 -128.0604 -5.6904 112.1744 -3.6572 118.7128 -123.4224 -109.9653 70.404 15.6795 -163.9512 135.7912 -43.8394 84.3835 -39.1587 -160.3126 -155.136 81.3218 -39.8321 -40.8681 -164.4102 74.4359 -113.7347 68.0502 9.2052 -169.0099 129.2558 -48.9594 2.4267 -179.4371 -177.9543 0.1819 175.5402 55.7296 -64.4213 -2.6894 -122.5 117.349 59.3275 -62.4445 178.3511 -120.7004 117.5276 -1.6768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 16771 LenP2D= 53430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 9.45D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00261 0.00317 0.00392 0.00515 0.00690 0.00733 0.00892 0.01141 0.01214 0.01265 0.01283 0.01381 0.01462 0.01709 0.02535 0.02545 0.02834 0.03126 0.03401 0.03686 0.03822 0.03898 0.04036 0.04170 0.04285 0.04568 0.04779 0.04793 0.04853 0.05155 0.05189 0.05368 0.05445 0.05508 0.05610 0.05691 0.05956 0.06131 0.06375 0.06630 0.07010 0.07058 0.07217 0.07354 0.07409 0.07609 0.07865 0.08267 0.08945 0.09469 0.09635 0.10310 0.10898 0.11901 0.12082 0.13061 0.13444 0.13739 0.14151 0.15657 0.15789 0.15877 0.15914 0.15984 0.15999 0.16001 0.16015 0.16025 0.16050 0.16176 0.16366 0.16490 0.16527 0.17163 0.17407 0.17958 0.18412 0.18738 0.20731 0.21112 0.22207 0.23416 0.24055 0.24457 0.24694 0.25025 0.25626 0.26129 0.26579 0.26655 0.27206 0.27377 0.28800 0.29057 0.29580 0.30192 0.30480 0.31457 0.31859 0.32227 0.32863 0.33411 0.33890 0.33916 0.34052 0.34162 0.34191 0.34222 0.34257 0.34282 0.34305 0.34335 0.34363 0.34409 0.34474 0.34538 0.34547 0.34635 0.34804 0.35032 0.35387 0.35731 0.36446 0.38025 0.38721 0.39295 0.41293 0.42290 0.43020 0.44027 0.50645 0.52171 0.52897 0.53026 0.53961 0.56227 0.92927 RFO step: Lambda=-1.99411154D-07. 1 2 3 0.00133883 0.00000189 0.00000000 0.00000162 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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0.00162 0.00157 0.00128 0.00124 0.00159 0.00155 -0.00050 -0.00045 -0.00029 -0.00023 0.00072 0.00075 0.00069 0.00067 0.00070 0.00064 0.00051 0.00044 0.00039 0.00020 0.00012 0.00007 2.89439 2.86470 2.79621 2.86067 2.76406 1.87720 2.76391 1.88008 2.82345 2.63390 2.79752 1.88555 2.37804 2.91214 3.02775 3.01936 2.91390 2.86689 2.80302 2.96060 2.93902 2.93553 2.94301 2.08031 2.97519 2.08025 2.07334 2.07296 2.08881 2.84838 2.09944 2.07896 2.08517 2.08340 2.93459 2.08750 2.08546 2.08448 2.08630 2.88089 2.09230 2.57158 2.07395 2.85951 2.08477 2.09393 2.08818 2.84994 2.08873 2.07727 2.08277 1.98647 1.89270 1.88244 2.05616 1.94197 1.87929 1.71446 1.98058 1.94401 1.96918 1.96004 2.01802 1.95870 1.82567 2.23555 2.18883 1.90775 1.94631 1.93245 1.88767 1.82762 1.95724 1.93437 1.93473 1.83358 1.76376 2.00053 1.99982 1.95327 1.94539 1.81506 1.85531 1.98454 1.91213 1.99441 1.99122 2.08895 2.08389 2.02145 1.96496 1.97944 1.88217 1.82835 1.91978 1.88764 1.96600 1.82673 1.86067 1.99799 1.89380 1.91329 1.93543 1.92687 1.94829 1.88368 1.88083 1.88653 2.03358 1.87387 1.93883 1.86284 1.87166 1.87613 1.96093 1.82481 1.89202 1.94088 1.94230 1.89815 1.97982 1.94197 1.77209 1.99684 1.86901 1.88596 2.17337 2.02331 2.08561 2.11774 2.02626 2.13915 1.95309 1.92719 1.93298 1.88863 1.90306 1.85576 2.14938 1.94588 2.18765 1.89816 1.94615 1.91001 1.90519 1.87443 1.92824 -1.01811 0.92577 3.09509 0.82063 3.00183 -1.25462 -0.94387 1.13129 -3.09330 0.03210 2.10439 -2.08896 2.22834 -1.94792 0.07458 -0.08055 3.08501 -1.37969 0.90140 2.90443 2.93109 -1.18876 1.68736 -1.33375 0.82958 -2.57749 0.73871 2.90205 -0.50503 1.02496 -1.06136 3.02950 -0.83604 -2.92236 1.16850 -3.05909 1.13778 -1.05454 1.64628 -0.48142 -2.58660 -2.66971 1.48578 -0.61940 -0.44171 -2.56941 1.60859 -2.76317 -0.67630 1.42256 1.37642 -2.81988 -0.72103 -0.83813 1.24875 -2.93559 -2.89056 1.34113 -0.81898 1.19173 -0.85976 -3.01987 -1.69369 2.53800 0.37790 -2.72427 -0.04127 0.10052 2.78353 -0.81669 -2.90105 1.23912 1.30546 -0.77890 -2.92192 -2.88770 1.31113 -0.83189 2.99411 0.90761 -1.13910 0.89593 -1.19056 3.04591 -1.11055 3.08614 1.03943 1.27031 -0.76835 -2.88751 -2.95866 1.28587 -0.83329 -0.91586 -2.95452 1.20951 0.61527 -1.54342 2.71480 2.66650 0.50781 -1.51715 -1.45609 2.66841 0.64344 1.99272 -2.14110 -0.09399 -2.15777 -0.00839 2.03871 -0.00651 2.14287 -2.09321 -1.77889 1.31652 0.38193 -2.80585 2.51437 -0.67341 1.68118 -0.57228 -2.66163 -2.50958 1.52014 -0.56921 -0.50320 -2.75665 1.43718 -2.17125 0.97830 0.10098 -3.03264 2.18083 -0.95280 -0.01449 3.11861 -3.10837 0.02474 -3.06386 1.11440 -0.93648 0.08580 -2.01913 2.21319 1.84355 -0.25819 -2.39685 -1.27345 2.90799 0.76934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000017 0.008749 0.001339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.924307e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 22 22 23 24 24 24 9 13 11 15 12 40 14 41 18 23 19 45 23 9 10 12 16 11 13 15 17 18 14 25 14 26 27 28 29 20 30 31 32 33 19 34 35 36 37 21 38 21 39 22 42 43 44 24 46 47 48 1.5316 1.516 1.4797 1.5137 1.4626 0.9933 1.4625 0.9949 1.4942 1.3939 1.4802 0.9978 1.2584 1.5411 1.6023 1.5977 1.542 1.517 1.4833 1.5668 1.5552 1.5535 1.5573 1.1008 1.5744 1.1008 1.0971 1.0969 1.1053 1.5073 1.111 1.1001 1.1034 1.1025 1.5531 1.1046 1.1036 1.103 1.104 1.5245 1.1072 1.3608 1.0975 1.5132 1.1032 1.1081 1.105 1.5081 1.1053 1.0992 1.1021 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 11 12 14 18 19 9 9 9 10 10 12 1 1 8 8 11 8 8 8 15 15 17 2 2 2 9 9 14 3 3 3 8 8 14 1 1 9 9 27 4 4 4 11 11 12 2 2 2 10 10 20 8 8 8 31 31 32 10 10 10 19 19 34 5 5 5 10 10 36 6 6 6 17 17 21 15 15 21 19 19 20 21 21 21 42 42 43 5 5 7 23 23 23 46 46 47 2 3 4 5 6 8 8 8 8 8 8 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 15 40 41 23 45 10 12 16 12 16 16 8 11 11 13 13 15 17 18 17 18 18 9 14 25 14 25 25 8 14 26 14 26 26 27 28 27 28 28 11 12 29 12 29 29 10 20 30 20 30 30 31 32 33 32 33 33 19 34 35 34 35 35 10 36 37 36 37 37 17 21 38 21 38 38 21 39 39 20 22 22 42 43 44 43 44 44 7 24 24 46 47 48 47 48 48 113.8187 108.4515 107.85 117.8125 111.2653 107.6761 98.2364 113.4561 111.3803 112.838 112.3079 115.6193 112.2098 104.6044 128.094 125.4083 109.2961 111.5162 110.7279 108.1666 104.7221 112.1258 110.8239 110.8544 105.0561 101.0575 114.6273 114.5793 111.9227 111.4698 103.9882 106.2987 113.7082 109.5489 114.2784 114.0882 119.6917 119.3986 115.8149 112.5813 113.4378 107.8225 104.7589 109.9807 108.1634 112.6463 104.666 106.6106 114.4813 108.503 109.6154 110.8987 110.3947 111.6283 107.936 107.763 108.0822 116.5165 107.3662 111.0801 106.7509 107.2324 107.4875 112.3681 104.54 108.4026 111.1988 111.2838 108.7645 113.4361 111.2734 101.5431 114.4245 107.0823 108.0276 124.5172 115.9344 119.4968 121.3442 116.0887 122.5654 111.9044 110.4206 110.7513 108.2107 109.0386 106.3242 123.1488 111.4866 125.3486 108.7672 111.4992 109.4432 109.1538 107.3945 110.4773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 11 11 11 40 40 40 41 41 41 23 23 23 18 18 45 45 45 10 10 10 12 12 12 16 16 16 9 9 9 12 12 12 16 16 16 9 9 9 10 10 10 16 16 16 9 9 9 10 10 10 12 12 12 1 1 1 8 8 8 13 13 13 8 8 11 11 8 8 8 17 17 17 18 18 18 8 8 8 15 15 15 18 18 18 8 8 8 15 15 15 17 17 17 2 2 2 9 9 9 25 25 25 3 3 3 8 8 8 26 26 26 2 2 10 10 30 30 10 10 10 34 34 34 35 35 35 6 6 17 17 38 38 15 15 39 39 19 19 19 20 20 20 5 5 5 7 7 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 11 11 11 15 15 15 12 12 12 14 14 14 18 18 18 23 23 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 9 14 25 10 20 30 8 14 26 11 12 29 10 36 37 7 24 17 21 38 1 11 13 1 11 13 1 11 13 15 17 18 15 17 18 15 17 18 3 14 26 3 14 26 3 14 26 31 32 33 31 32 33 31 32 33 2 14 25 2 14 25 2 14 25 27 28 27 28 2 20 30 2 20 30 2 20 30 19 34 35 19 34 35 19 34 35 5 36 37 5 36 37 5 36 37 4 12 29 4 12 29 4 12 29 4 11 29 4 11 29 4 11 29 21 39 21 39 21 39 6 21 38 6 21 38 6 21 38 20 22 20 22 20 22 19 22 19 22 42 43 44 42 43 44 46 47 48 46 47 -58.3399 53.0354 177.3274 47.0256 172.0081 -71.8756 -54.164 64.7414 -177.32 1.5866 120.3377 -119.9091 127.5886 -111.7012 4.1811 -4.683 176.7073 -78.9434 51.7798 166.5185 167.9516 -68.1197 96.689 -76.4069 47.5217 -147.6695 42.337 166.2657 -28.9256 58.7234 -60.8219 173.5824 -47.909 -167.4543 66.9499 -175.2955 65.1592 -60.4366 94.3515 -27.5687 -148.1765 -152.9337 85.1461 -35.4617 -25.2603 -147.1805 92.2117 -158.3541 -38.7733 81.4674 78.8345 -161.5847 -41.344 -48.0611 71.5197 -168.2396 -165.6266 76.8309 -46.9358 68.2858 -49.2567 -173.0235 -97.0576 145.3999 21.6331 -156.0907 -2.3697 5.7827 159.5037 -46.7934 -166.2263 70.9978 74.7985 -44.6343 -167.4102 -165.4607 75.1064 -47.6694 171.4942 51.9224 -65.3344 51.2822 -68.2895 174.4537 -63.6876 176.7407 59.4839 72.7215 -44.0731 -165.4974 -169.5846 73.6207 -47.8035 -52.5311 -169.3257 69.25 35.2955 -88.4177 155.5553 152.8157 29.1025 -86.9245 -83.3847 152.9022 36.8751 114.1365 -122.7011 -5.4222 -123.6557 -0.4933 116.7856 -0.4009 122.7614 -119.9597 -101.9202 75.4453 21.8933 -160.7412 144.0653 -38.5692 96.4324 -32.7041 -152.3829 -143.6653 87.1981 -32.4807 -28.7095 -157.8461 82.4751 -124.4965 55.9625 5.7125 -173.8285 124.8609 -54.6801 -0.8019 178.7089 -178.0799 1.431 -175.5877 63.8074 -53.6953 4.8775 -115.7275 126.7698 105.598 -14.8186 -137.3515 -72.9748 166.6086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.1776999999998 AuxInfo=1/0/N:22,24,16,20,17,18,13,21,23,19,15,14,12,11,8,10,9,7,6,4,3,5,1,2/CRV:4.3,8.3,9.3,18.1/rA:48OOOOOOO1CCCCCCCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2s9;s3s8;s1s9;s4s11s12;s2s10;s8;s10;s5s10;s6s17;s15;s19s20;s21;s5s7;s23;s11;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s3;s4;s22;s22;s22;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.646938 0.000000 3.234037 4.445313 0.000000 4.379593 2.788004 3.374753 0.000000 5.245748 4.889477 4.410162 5.670692 0.000000 6.581302 4.986690 6.898398 6.899699 3.203992 0.000000 7.361786 6.520579 5.769463 6.769707 2.310311 4.214210 0.000000 2.505580 2.857974 2.483427 3.590230 2.931667 4.664560 4.929370 0.000000 1.437031 2.366075 3.147596 3.591816 4.309595 5.367975 6.384599 1.517650 0.000000 3.809118 2.517693 3.827906 3.933192 2.388836 3.245560 4.243659 1.602702 2.487800 0.000000 2.457754 1.431833 3.471060 2.449303 5.072324 5.857606 6.865253 2.386297 1.490009 2.904829 0.000000 3.082242 3.141355 1.427536 2.469572 3.749237 5.795048 5.213943 1.586407 2.376357 2.613010 2.448248 0.000000 1.433783 3.378947 4.324633 4.994745 5.105727 5.770025 7.349906 2.721192 1.509702 3.512236 2.660330 3.813064 0.000000 2.994297 2.487410 2.413198 1.414188 5.053235 6.504737 6.537126 2.503675 2.342485 3.308696 1.535882 1.551013 3.739816 0.000000 4.296381 1.439870 4.368702 3.109413 3.769855 3.903235 5.184869 2.580957 2.873189 1.568741 2.444681 2.951410 4.022362 2.954901 0.000000 2.907039 4.342134 2.759160 4.951600 2.663368 4.965238 4.749570 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AuxInfo=1/0/N:22,24,16,20,17,18,13,21,23,19,15,14,12,11,8,10,9,7,6,4,3,5,1,2/CRV:4.3,8.3,9.3,18.1/rA:48OOOOOOO1CCCCCCCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2s9;s3s8;s1s9;s4s11s12;s2s10;s8;s10;s5s10;s6s17;s15;s19s20;s21;s5s7;s23;s11;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s3;s4;s22;s22;s22;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.820727 0.000000 3.162468 4.559458 0.000000 4.457678 2.772567 3.520044 0.000000 5.626096 5.074096 4.714712 5.833821 0.000000 6.878585 5.123088 7.248319 7.112626 3.439456 0.000000 7.684054 6.196522 6.842887 7.173961 2.333394 2.831514 0.000000 2.600351 2.919490 2.537123 3.635431 3.186939 4.896207 5.193159 0.000000 1.531598 2.467182 3.173719 3.663910 4.585138 5.548058 6.437826 1.541068 0.000000 3.949255 2.563703 3.887690 3.924305 2.532290 3.499764 3.990675 1.602263 2.538032 0.000000 2.530540 1.479744 3.552160 2.512599 5.313565 6.020062 6.891441 2.419739 1.517009 2.936611 0.000000 3.049052 3.207797 1.462624 2.539545 4.016789 6.115624 5.943556 1.597732 2.373415 2.643202 2.480583 0.000000 1.515968 3.494252 4.278914 5.048190 5.377942 5.907777 7.204947 2.719496 1.483308 3.573229 2.666277 3.767262 0.000000 3.015533 2.501123 2.510731 1.462464 5.291216 6.738693 6.985274 2.538401 2.373347 3.318416 1.557319 1.574423 3.741103 0.000000 4.457670 1.513710 4.412841 3.037452 3.830918 4.120962 4.768623 2.584812 2.964049 1.566801 2.508008 2.958744 4.145975 2.934319 0.000000 2.992668 4.412276 2.796977 5.019643 2.939914 5.186386 5.216995 1.541953 2.577641 2.619674 3.824699 2.607810 3.146078 3.851222 3.973056 0.000000 4.354667 3.161240 5.130163 5.232947 2.982519 2.536093 4.047634 2.610347 3.025002 1.555244 3.682912 4.012493 3.441023 4.529988 2.528461 3.172471 0.000000 5.185957 3.840153 4.238528 4.531218 1.494154 3.452507 2.793701 2.596638 3.920643 1.553494 4.265871 3.179558 4.992096 4.205489 2.470896 3.107840 2.579168 0.000000 5.795631 3.766071 6.497731 6.022910 3.662408 1.480188 3.763622 4.036746 4.397477 2.643430 4.723126 5.257749 4.776145 5.619798 3.008550 4.662909 1.553109 3.203038 0.000000 5.769576 2.391328 5.901293 4.188134 4.399383 3.569125 4.593914 3.949849 4.245977 2.585333 3.752707 4.450053 5.189879 4.349667 1.507258 5.191946 2.888424 3.125398 2.516779 0.000000 6.305176 3.341246 6.738588 5.465691 4.361673 2.480447 4.170243 4.491590 4.796048 2.982356 4.632413 5.344865 5.450082 5.428647 2.539291 5.473170 2.587364 3.438377 1.524531 1.360777 0.000000 7.748735 4.612344 8.225141 6.689469 5.560838 3.014545 4.798056 6.004502 6.253521 4.482027 5.995546 6.816313 6.809457 6.815700 3.938559 6.946359 3.960928 4.746673 2.577356 2.521505 1.513155 0.000000 6.950952 6.102182 6.076599 6.991288 1.393917 3.167111 1.258353 4.534055 5.862795 3.637142 6.541090 5.364333 6.561048 6.583224 4.758946 4.254580 3.745614 2.473665 3.926211 4.946608 4.628899 5.528620 0.000000 7.608086 7.356190 6.762715 8.219401 2.399453 4.131022 2.460428 5.418194 6.732306 4.814596 7.627741 6.311889 7.234928 7.659889 6.106731 4.723115 4.750712 3.795591 5.042161 6.377346 5.966857 6.816957 1.508108 0.000000 2.756928 2.061009 4.319384 3.025554 6.377296 6.820040 7.914470 3.431880 2.214711 3.964643 1.100831 3.445612 2.872625 2.250165 3.411568 4.724711 4.495972 5.343095 5.439330 4.449517 5.294016 6.541470 7.588620 8.658869 0.000000 4.142388 3.589917 2.032109 2.542773 3.745619 6.048876 5.455275 2.275725 3.326716 2.771291 3.241604 1.100823 4.751768 2.202383 2.948926 3.171113 4.299155 2.786920 5.346049 4.308983 5.269274 6.669622 4.986969 6.025046 4.240942 0.000000 2.206725 3.637034 5.160295 5.411001 6.301277 6.380649 7.968312 3.654925 2.239676 4.302765 2.921549 4.580635 1.097146 4.220460 4.585215 4.232556 4.016090 5.807606 5.133475 5.458695 5.691819 6.929052 7.427105 8.155589 2.735483 5.558042 0.000000 2.204285 4.280289 4.668488 5.900150 5.112613 5.638188 6.953713 2.983979 2.236275 3.756180 3.615246 4.275783 1.096944 4.578114 4.656234 2.904761 3.341541 5.030915 4.705364 5.611618 5.653493 6.987017 6.208343 6.689249 3.945115 5.196049 1.858813 0.000000 2.907783 3.415718 2.476519 2.085693 6.142159 7.741935 7.973240 3.242050 2.843374 4.296588 2.196228 2.187595 3.976576 1.105341 4.023769 4.309171 5.431760 5.179907 6.611038 5.427513 6.487884 7.873492 7.481105 8.455969 2.478615 2.915351 4.390093 4.855273 0.000000 4.831842 2.118254 4.087963 2.352507 4.035956 4.901375 4.976969 2.890695 3.476556 2.189496 2.822892 2.664257 4.840865 2.645673 1.110955 4.271232 3.480349 2.567263 3.969291 2.151818 3.358829 4.628398 4.985990 6.360140 3.744096 2.327929 5.341993 5.407234 3.736042 0.000000 3.906724 5.058088 2.740794 5.252842 2.566670 5.459807 4.895383 2.190438 3.499568 3.030417 4.549613 2.768840 4.226082 4.254924 4.372966 1.100094 3.803155 2.960994 5.156612 5.566748 5.890184 7.330251 3.851513 4.220121 5.521459 2.999950 5.309378 3.995820 4.716727 4.453855 0.000000 2.488777 4.916985 2.690243 5.350543 4.012252 6.169329 6.303588 2.186531 2.690625 3.555591 4.030472 2.949781 2.962104 4.025697 4.759925 1.103396 4.027443 4.178582 5.566140 6.057939 6.388089 7.872064 5.300762 5.622621 4.762114 3.718928 4.042684 2.704895 4.205408 5.033070 1.781938 0.000000 3.538871 4.746281 3.897092 5.829932 2.758109 4.546527 4.870378 2.201450 3.030113 2.750356 4.373221 3.567724 3.232006 4.695343 4.250223 1.102522 2.746106 3.240400 4.172517 5.237683 5.238473 6.634761 3.878782 4.201742 5.228562 4.064613 4.263291 2.674341 5.230064 4.757478 1.779273 1.785555 0.000000 3.791805 2.851052 5.235404 5.211933 3.978442 3.366020 5.148780 2.740212 2.546409 2.159744 3.230044 4.156717 2.639873 4.380019 2.792810 3.416085 1.104614 3.509002 2.149703 3.233293 3.026775 4.335987 4.822092 5.740412 3.841013 4.672397 3.027648 2.653124 5.172879 3.830768 4.273161 4.028240 3.040304 0.000000 4.579399 4.170233 5.313503 6.037917 2.651755 2.557171 3.874896 2.907202 3.492226 2.207100 4.461554 4.424593 3.672126 5.199982 3.504992 2.890609 1.103575 2.839750 2.155354 3.911733 3.471342 4.715645 3.324575 4.033768 5.283658 4.727882 4.376012 3.241937 6.015376 4.341813 3.464471 3.738562 2.134502 1.780640 0.000000 5.267646 4.121066 3.655950 4.081925 2.068014 4.536192 3.447336 2.726981 4.143392 2.206639 4.346695 2.732240 5.384861 3.883270 2.828421 3.251612 3.533729 1.103025 4.253175 3.705528 4.299553 5.587520 3.081703 4.280555 5.441260 2.034780 6.243559 5.527853 4.786318 2.484020 2.857036 4.217952 3.696252 4.338007 3.799401 0.000000 6.092821 4.102818 5.224520 4.932850 2.119623 3.048669 2.282578 3.556096 4.718021 2.208449 4.848201 4.065938 5.768211 4.871499 2.606582 4.177582 2.921528 1.103999 2.976667 2.707720 2.896770 3.994030 2.501306 3.993080 5.874651 3.555113 6.471980 5.837565 5.916893 2.695999 4.047942 5.253582 4.194676 3.906274 3.312727 1.794135 0.000000 6.063785 4.208639 7.229705 6.725264 4.609055 2.018092 4.692472 4.707150 4.770056 3.505068 5.135151 6.023376 4.839332 6.245625 3.795897 5.276146 2.155977 4.258837 1.107183 3.238614 2.143548 2.777589 4.830999 5.784604 5.679813 6.246400 5.007381 4.711407 7.172245 4.840486 5.906421 6.060795 4.673463 2.275022 2.608088 5.304209 4.083848 0.000000 6.504515 2.830419 6.477967 4.199062 5.297742 4.466821 5.294516 4.798442 5.020805 3.551862 4.243465 5.021000 6.029206 4.698708 2.218821 6.127519 3.982372 3.942326 3.514600 1.097477 2.127632 2.734552 5.783383 7.258446 4.812423 4.772050 6.206538 6.558008 5.745954 2.454512 6.448885 6.962038 6.265898 4.254527 5.008485 4.331316 3.406380 4.142548 0.000000 2.437100 4.687940 0.993338 3.968543 5.192109 7.521173 7.404500 2.661410 2.887249 4.202261 3.472530 2.011384 3.728366 2.719246 4.789065 2.766504 5.234744 4.808407 6.692484 6.287779 7.052315 8.557715 6.577674 7.177317 4.077547 2.866009 4.582957 4.119279 2.440577 4.646990 2.992047 2.302374 3.813457 5.159053 5.366606 4.397094 5.828592 7.301073 6.921111 0.000000 4.743260 2.235964 4.332009 0.994901 6.050209 6.825304 7.176964 3.928104 3.775218 3.916812 2.416050 3.177261 5.071620 2.005150 2.715123 5.423568 5.051854 4.659378 5.647318 3.621061 4.924732 6.042438 7.124766 8.433616 2.789975 3.213475 5.281556 5.962999 2.726184 2.201428 5.767759 5.826554 6.099509 4.960373 5.977354 4.403935 4.897097 6.272969 3.496925 4.700263 0.000000 8.253091 4.795315 8.541405 6.595492 6.190257 4.002184 5.370063 6.506785 6.742351 5.011084 6.251249 7.097068 7.433069 6.952780 4.168694 7.585274 4.765388 5.204053 3.528698 2.661621 2.179945 1.103190 6.187411 7.556147 6.748501 6.856852 7.515680 7.734219 8.009573 4.662084 7.919937 8.507416 7.400820 5.113321 5.608118 5.891842 4.373422 3.808901 2.409948 8.938588 5.879623 0.000000 7.935954 4.930659 8.804432 7.271183 6.286809 3.430992 5.645705 6.479507 6.506809 5.054899 6.282175 7.408050 6.848334 7.298217 4.546314 7.400085 4.277785 5.549014 2.881634 3.218084 2.165050 1.108060 6.288297 7.479003 6.685487 7.398611 6.817640 7.006508 8.304164 5.364508 7.909131 8.250229 7.006138 4.423302 5.004181 6.443919 4.915163 2.634669 3.450769 9.030390 6.563113 1.791328 0.000000 8.387432 5.479062 8.694161 7.441228 5.451781 2.660014 4.271953 6.464283 6.898878 4.886597 6.798711 7.336514 7.437835 7.534710 4.604318 7.225639 4.296306 4.866283 2.810379 3.279652 2.166910 1.104998 5.145224 6.344016 7.434123 7.109058 7.653837 7.481481 8.612860 5.236333 7.504142 8.211915 6.819575 4.853293 4.845512 5.750713 4.011622 3.063824 3.565420 9.070359 6.878186 1.798153 1.771189 0.000000 7.130378 5.257837 7.057183 6.916637 2.968367 0.997787 1.919448 4.892888 5.767616 3.439246 6.162547 5.934835 6.335429 6.664735 4.035411 5.189072 2.904740 2.970200 2.063456 3.509635 2.642970 3.193154 2.502794 3.651062 7.053082 5.695638 6.902916 6.119336 7.698855 4.621609 5.273276 6.244336 4.676106 3.892797 2.951459 3.979829 2.379011 2.874322 4.326612 7.453297 6.694077 4.006818 3.874305 2.725349 0.000000 7.841011 7.625626 7.416066 8.811348 3.024019 3.840159 2.869967 5.814593 6.972727 5.147457 7.946482 6.910037 7.277506 8.177702 6.463483 5.091765 4.738287 4.369746 4.891241 6.608916 5.991722 6.734151 2.137434 1.105293 8.920929 6.745289 8.129690 6.626129 8.983002 6.881645 4.788468 5.948383 4.359017 5.660581 3.901798 5.039023 4.509780 5.456284 7.543038 7.723603 8.943637 7.580786 7.264314 6.200771 3.574582 0.000000 7.139304 7.408471 6.189424 8.088065 2.455058 4.825464 3.332586 5.119268 6.450925 4.848716 7.464063 5.957874 6.916833 7.400749 6.258236 4.175443 4.916976 3.937575 5.516688 6.769627 6.498437 7.509640 2.167451 1.099246 8.488749 5.753533 7.906212 6.331035 8.087725 6.466084 3.564190 4.951263 3.727116 5.814333 4.125720 4.262330 4.405963 6.248209 7.685273 6.551653 8.410739 8.249393 8.148658 7.153821 4.431443 1.796469 0.000000 8.615348 8.213708 7.519462 8.913830 3.230515 4.843895 2.715967 6.351488 7.722661 5.699479 8.539426 7.101139 8.297277 8.469234 6.882814 5.696937 5.727438 4.507721 5.876441 7.064780 6.664044 7.382103 2.143747 1.102135 9.593251 6.686563 9.222221 7.778466 9.276064 7.030933 5.080968 6.590150 5.257464 6.754203 5.080165 4.862732 4.550926 6.647464 7.858672 8.013259 9.144949 8.048032 8.108169 6.801860 4.236211 1.778966 1.808510 0.000000 0.3481825 0.2066127 0.1684987 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 278 278 278 278 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 16732 LenP2D= 53249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.03D-03 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= 280 280 280 280 280 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1186.70832666728 -1186.74487243283 -0.036545765551 -1187.05950227546 -0.314629842624 -1186.88508808509 0.174414190370 -1187.15959227486 -0.274504189772 -1187.17356229124 -0.013970016385 -1187.17417620916 -0.000613917919 -1187.17429972396 -0.000123514797 -1187.17455650605 -0.000256782093 -1187.17455649484 0.000000011217 -1187.17455806899 -0.000001574150 -1187.17455826068 -0.000000191693 -1187.17455833469 -0.000000074014 -1187.17455833954 -0.000000004845 -1187.17455833996 -0.000000000421 -1187.17455834012 -0.000000000156 -1187.17455834013 -0.000000000015 -1187.17455834 17 1.183355969171e+03 -7.642598667407e+03 2.840013205176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306686. IVT= 271510 IEndB= 271510 NGot= 2818572288 MDV= 1952334243 LenX= 1952334243 LenY= 1952250858 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. 3.89896640e-02 -1.72153194e+00 -1.59101428e+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 8 8 8 8 8 8 8 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 0.052224776 0.043038471 -0.008713711 0.014102202 -0.030500651 -0.002984911 -0.004322875 0.026173844 0.014127379 -0.013642381 0.000922573 0.028379156 -0.014020977 0.017013295 -0.019685998 -0.022801642 0.027393196 0.004723295 -0.010657477 -0.010691669 0.040967558 -0.020162902 -0.006362710 0.005297729 -0.013666164 -0.006933979 -0.011619027 -0.007857069 -0.002079138 -0.005474925 0.008234750 0.000818208 -0.005689981 0.003332800 -0.007946175 -0.006536698 -0.024656197 -0.020853678 0.006283056 -0.004463531 -0.000643247 -0.006826965 -0.021152762 0.009736920 0.006604697 0.010279090 0.007481879 -0.003381462 0.004978904 -0.002402251 0.004299268 0.023370242 -0.029876390 0.019514287 0.023819113 0.000672371 -0.003374822 0.005252472 0.005943533 0.002480417 0.003629198 -0.008607068 -0.002854910 0.001228300 0.000870068 0.000906165 -0.002714121 0.015811312 -0.030249322 -0.004989275 0.003535340 0.000028979 0.002124623 -0.007246938 -0.002332155 -0.002343832 0.000193663 0.004856608 0.008062826 -0.007650801 -0.002859880 -0.005435769 0.007099542 -0.006817810 0.005342602 0.007028206 -0.008889541 0.003128110 0.007980928 0.009169154 -0.002896596 -0.000895151 0.001731218 0.008264161 -0.000666088 -0.001363844 -0.007056306 -0.002696174 -0.001217853 0.006004082 -0.002716335 -0.001484322 -0.004477058 0.003913538 -0.000583858 0.004186850 0.003368780 0.007952559 -0.003703117 -0.006080517 -0.000702003 0.004242833 -0.008981745 -0.008658108 0.002811149 -0.003498602 0.005069149 0.010822222 0.002701248 -0.013965392 0.008402759 -0.013869599 0.006301780 0.001370608 -0.001943052 0.004190806 -0.002532743 -0.004848123 -0.007105330 -0.009851637 -0.000703731 0.001188274 -0.015390761 -0.007542059 0.000904519 0.001326266 -0.001019352 -0.007917142 0.005128567 0.003360495 -0.006089400 -0.002874312 0.002197813 0.002403316 0.052224776 0.012128358 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1187.21627139649 -1187.21628918538 -0.000017788888 -1187.21628817707 0.000001008308 -1187.21628958576 -0.000001408690 -1187.21628962224 -0.000000036478 -1187.21628964673 -0.000000024494 -1187.21628964858 -0.000000001849 -1187.21628964879 -0.000000000211 -1187.21628964878 0.000000000009 -1187.21628965 9 1.181730068332e+03 -7.596865065464e+03 2.817636651220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306686. IVT= 271510 IEndB= 271510 NGot= 2818572288 MDV= 1952334243 LenX= 1952334243 LenY= 1952250858 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. (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 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 -18.824518 -18.794460 -18.789991 -18.779780 -18.767239 -18.761085 -18.749455 -10.051404 -9.977675 -9.971914 -9.970439 -9.969112 -9.968995 -9.960503 -9.959825 -9.959754 -9.948081 -9.940943 -9.925990 -9.919985 -9.910783 -9.906802 -9.894123 -9.887651 -1.026366 -0.983531 -0.960694 -0.948928 -0.934748 -0.926729 -0.917919 -0.790829 -0.767081 -0.730021 -0.707428 -0.686996 -0.678380 -0.656402 -0.644062 -0.621682 -0.614689 -0.594208 -0.572512 -0.560334 -0.540905 -0.518849 -0.507870 -0.492373 -0.469810 -0.467318 -0.458448 -0.457631 -0.451695 -0.445557 -0.435306 -0.430502 -0.420622 -0.414890 -0.411427 -0.406968 -0.398457 -0.394056 -0.384350 -0.379771 -0.374579 -0.372183 -0.365764 -0.357216 -0.355279 -0.343847 -0.342999 -0.338384 -0.334771 -0.329078 -0.326093 -0.319893 -0.315938 -0.309643 -0.295332 -0.286480 -0.280796 -0.275886 -0.267957 -0.262309 -0.250973 -0.247022 -0.237016 -0.233204 -0.225469 -0.218276 -0.212538 -0.067551 -0.052820 -0.010243 0.004775 0.024096 0.041953 0.053256 0.062227 0.066882 0.078366 0.085211 0.087352 0.090809 0.094452 0.098774 0.105865 0.108014 0.112741 0.113304 0.117867 0.123321 0.127032 0.131333 0.133173 0.137134 0.140844 0.145632 0.147068 0.158377 0.159578 0.165077 0.166713 0.169143 0.171511 0.177534 0.178660 0.185721 0.188155 0.190933 0.195722 0.203601 0.208615 0.216270 0.227588 0.232714 0.237069 0.239833 0.248007 0.250748 0.254557 0.255260 0.266436 0.271173 0.279587 0.290248 0.293007 0.304428 0.309683 0.318174 0.326509 0.329805 0.332922 0.337994 0.341494 0.349199 0.354651 0.362458 0.370090 0.376930 0.379394 0.384343 0.394023 0.399961 0.404754 0.411066 0.421147 0.427541 0.437191 0.451719 0.455288 0.456911 0.465939 0.472897 0.482567 0.490175 0.496910 0.506933 0.515726 0.521972 0.538131 0.546248 0.557277 0.566214 0.570683 0.579136 0.592168 0.598254 0.612719 0.619910 0.629841 0.654221 0.658560 0.675652 0.686435 0.701220 0.722323 0.738442 0.746700 0.766663 0.788413 0.789609 0.809116 0.828621 0.841637 0.849281 0.854820 0.863904 0.876380 0.886821 0.898142 0.901849 0.921711 0.942112 0.950005 0.960967 0.971553 0.971682 0.989102 0.990740 0.995821 1.012718 1.018164 1.026889 1.035889 1.043809 1.053269 1.060127 1.063542 1.078004 1.095731 1.097107 1.098833 1.108060 1.128390 1.133024 1.144876 1.157007 1.171457 1.179042 1.194270 1.198604 1.206112 1.237049 1.240146 1.248712 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13272 0.85892 0.97198 0.98236 1.08691 1.19080 1.02926 0.36299 0.41271 0.29136 1.13249 0.85920 0.95030 0.93403 0.98658 1.11288 1.28090 0.21452 0.34969 0.42237 1.13234 0.85941 0.94551 0.91955 1.18789 1.09945 1.15236 0.39283 0.38081 0.35317 1.13234 0.85944 0.94459 0.91982 1.33271 1.04263 1.06426 0.51365 0.27238 0.37554 1.13241 0.85925 0.95223 0.89809 1.03139 1.18056 1.20199 0.17676 0.38525 0.42463 1.13234 0.85947 0.94338 0.91323 1.04581 1.24688 1.14637 0.33971 0.46169 0.36602 1.13251 0.85920 0.96935 0.87545 1.22944 1.09379 1.06185 0.40026 0.30769 0.35801 1.17438 0.81372 0.71406 0.59426 0.84263 0.86703 0.85781 -0.04267 0.00230 -0.06006 1.17443 0.81363 0.75233 0.49899 0.79648 0.84755 0.89609 -0.00512 0.01292 -0.14053 1.17438 0.81381 0.71370 0.60690 0.84956 0.84910 0.86776 -0.04685 -0.02458 -0.08252 1.17442 0.81385 0.74092 0.62074 0.82297 0.85404 0.88360 0.15075 0.15678 0.15054 1.17448 0.81389 0.73530 0.59518 0.84543 0.76110 0.92403 0.14516 0.05578 0.15284 1.17437 0.81411 0.75818 0.67704 0.82107 0.87760 0.90707 0.14514 0.17301 0.12899 1.17445 0.81397 0.74196 0.55638 0.94324 0.86711 0.73398 0.20070 0.06329 0.01933 1.17443 0.81382 0.73235 0.66502 0.76558 0.87265 0.91227 0.05233 0.07028 0.12767 1.17418 0.81423 0.71912 0.73665 0.93383 0.88488 0.91122 0.19715 0.18815 0.23604 1.17424 0.81403 0.71715 0.68281 0.90081 0.89852 0.87900 0.13565 0.18402 0.15262 1.17439 0.81395 0.73671 0.71398 0.89106 0.84087 0.85903 0.15551 0.14823 0.14400 1.17443 0.81393 0.73539 0.63021 0.74148 0.87446 0.93252 0.06350 0.08830 0.15497 1.17437 0.81398 0.74476 0.55066 0.86532 0.85202 0.89440 0.14657 0.20485 0.19130 1.17448 0.81397 0.75968 0.38275 0.86563 0.83160 0.85052 0.01749 -0.02267 -0.06733 1.17419 0.81430 0.72327 0.73537 0.91668 0.88874 0.92902 0.20876 0.17280 0.23344 1.17472 0.81400 0.81745 0.21916 0.79350 0.85081 0.76883 0.05275 0.06808 0.10333 1.17416 0.81434 0.72757 0.71866 0.94311 0.88982 0.91773 0.20890 0.16852 0.19610 0.51521 0.20701 0.51874 0.23895 0.51307 0.25335 0.51325 0.25549 0.51308 0.21842 0.51344 0.24086 0.50923 0.23108 0.50908 0.26369 0.51333 0.27094 0.51507 0.25120 0.50945 0.24760 0.51616 0.24139 0.50738 0.22422 0.51563 0.26817 0.51512 0.25424 0.48286 0.16633 0.47889 0.14800 0.51052 0.26522 0.50613 0.26734 0.50485 0.24687 0.47330 0.15862 0.50044 0.23935 0.50581 0.24124 0.50255 0.24486 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 O O O O O O O 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 -0.319993 -0.242958 -0.423322 -0.457358 -0.242565 -0.454907 -0.287548 0.236552 0.353252 0.278753 -0.368620 -0.203182 -0.476585 -0.114407 -0.186408 -0.795448 -0.538854 -0.477735 -0.209186 -0.438216 0.393868 -0.796568 0.337362 -0.758913 0.277777 0.242307 0.233586 0.231262 0.268505 0.245696 0.259693 0.227231 0.215729 0.233728 0.242958 0.242442 0.268401 0.216201 0.230641 0.350807 0.373104 0.224262 0.226532 0.248281 0.368080 0.260217 0.252951 0.252596 0.00000 -3.35808508e-01 -3.46755054e-01 -1.00376805e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8535 -0.8814 -2.5513 2.8310 -157.9501 -138.2089 -143.6823 -13.9373 -7.8844 -5.8611 -11.3363 8.4049 2.9315 -13.9373 -7.8844 -5.8611 30.8833 13.0310 -8.0374 -47.2738 19.0544 -15.9060 -11.1188 -8.1260 1.2060 8.8531 -5250.4657 -2712.2690 -1322.9270 -311.6334 -43.1485 -157.6179 50.1305 -135.2394 102.9701 -1157.6369 -1199.0847 -641.4148 -29.5093 -34.8359 -83.4901 0 -1187.2162896 6.524E-9 2.755E-5 -8.4282891,6.2488109,2.1794783,-10.3620719,-5.8618531,-4.3575816 C01 [X(C17H24O7)] -0.3358085 -0.3467551 -1.003768 @ -0.000007268 -0.000015596 -0.000033466 0.000059087 -0.000007387 -0.000008011 0.000034492 0.000028665 0.000037098 -0.000052036 -0.000013297 0.000034091 -0.000006239 0.000011944 -0.000013061 -0.000012436 -0.000029959 -0.000080752 -0.000003810 0.000002776 0.000020522 -0.000004708 -0.000004523 -0.000040961 0.000035778 -0.000029556 0.000029071 0.000007771 0.000000093 0.000008893 -0.000045473 -0.000037422 0.000019824 -0.000031497 -0.000044796 0.000037993 0.000016387 0.000038542 0.000043134 0.000040944 -0.000016527 -0.000022987 -0.000067401 0.000061541 -0.000012545 -0.000039529 -0.000022191 -0.000006381 -0.000044303 -0.000041370 0.000054595 0.000041457 -0.000005244 -0.000008668 0.000095863 -0.000000340 -0.000034138 -0.000031694 0.000023875 -0.000000388 -0.000036699 -0.000002084 -0.000013578 0.000033960 -0.000019325 -0.000024966 0.000012717 -0.000012181 -0.000053697 0.000043544 0.000074623 0.000051310 0.000000192 -0.000010387 0.000008957 -0.000015251 -0.000000756 0.000000076 0.000018249 -0.000008626 0.000009769 0.000006058 0.000006014 -0.000001467 -0.000009821 0.000010074 0.000023226 -0.000007088 0.000007404 0.000008758 0.000004240 0.000017443 0.000020495 0.000018328 0.000012822 0.000007296 0.000012283 -0.000001092 0.000015098 0.000002148 -0.000024946 -0.000010513 0.000011723 0.000010023 -0.000012298 -0.000010572 0.000006225 0.000022533 -0.000009115 -0.000016490 0.000003610 -0.000011897 0.000027991 -0.000043793 -0.000005807 0.000007456 0.000009546 -0.000005221 -0.000010415 -0.000007731 0.000029285 -0.000004717 0.000013095 -0.000013577 0.000000225 -0.000001473 -0.000010397 0.000008795 -0.000010881 -0.000024081 0.000012690 -0.000016336 -0.000028966 0.000055624 0.000051772 -0.000006175 -0.000031075 -0.000029118 0.000006499 -0.000011099 -0.000027629 0.000010055 -0.000003443 -0.000015924 316.1776999999998 AuxInfo=1/0/N:22,24,16,20,17,18,13,21,23,19,15,14,12,11,8,10,9,7,6,4,3,5,1,2/CRV:4.3,8.3,9.3,18.1/rA:48OOOOOOO1CCCCCCCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2s9;s3s8;s1s9;s4s11s12;s2s10;s8;s10;s5s10;s6s17;s15;s19s20;s21;s5s7;s23;s11;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s3;s4;s22;s22;s22;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000156312 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H24O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.1776999999998 0 1 AuxInfo=1/0/N:22,24,16,20,17,18,13,21,23,19,15,14,12,11,8,10,9,7,6,4,3,5,1,2/CRV:4.3,8.3,9.3,18.1/rA:48OOOOOOO1CCCCCCCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2s9;s3s8;s1s9;s4s11s12;s2s10;s8;s10;s5s10;s6s17;s15;s19s20;s21;s5s7;s23;s11;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s3;s4;s22;s22;s22;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21483.inp" -scrdir="/scratch/" chk=000156312-Freq.chk nprocshared=4 mem=3GB #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 000156312 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000684 0.000171 0.091277 0.024891 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.429530e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2410.2820810463 288 672 288 91 91 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.1776999999998 AuxInfo=1/0/N:22,24,16,20,17,18,13,21,23,19,15,14,12,11,8,10,9,7,6,4,3,5,1,2/CRV:4.3,8.3,9.3,18.1/rA:48OOOOOOO1CCCCCCCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2s9;s3s8;s1s9;s4s11s12;s2s10;s8;s10;s5s10;s6s17;s15;s19s20;s21;s5s7;s23;s11;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s3;s4;s22;s22;s22;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.820726 0.000000 3.162467 4.559457 0.000000 4.457678 2.772566 3.520043 0.000000 5.626096 5.074095 4.714712 5.833821 0.000000 6.878585 5.123089 7.248320 7.112626 3.439456 0.000000 7.684054 6.196522 6.842888 7.173961 2.333394 2.831514 0.000000 2.600350 2.919489 2.537123 3.635430 3.186940 4.896207 5.193160 0.000000 1.531598 2.467182 3.173719 3.663910 4.585138 5.548059 6.437827 1.541068 0.000000 3.949254 2.563703 3.887690 3.924304 2.532290 3.499765 3.990676 1.602262 2.538033 0.000000 2.530541 1.479743 3.552160 2.512599 5.313565 6.020063 6.891441 2.419739 1.517009 2.936611 0.000000 3.049051 3.207797 1.462624 2.539545 4.016789 6.115624 5.943557 1.597732 2.373414 2.643201 2.480583 0.000000 1.515969 3.494252 4.278914 5.048191 5.377941 5.907778 7.204947 2.719495 1.483308 3.573229 2.666278 3.767262 0.000000 3.015533 2.501122 2.510730 1.462464 5.291216 6.738694 6.985274 2.538401 2.373347 3.318415 1.557319 1.574423 3.741103 0.000000 4.457670 1.513710 4.412841 3.037451 3.830919 4.120963 4.768624 2.584812 2.964049 1.566802 2.508007 2.958743 4.145976 2.934319 0.000000 2.992667 4.412276 2.796977 5.019642 2.939914 5.186386 5.216996 1.541953 2.577641 2.619673 3.824699 2.607810 3.146078 3.851222 3.973057 0.000000 4.354667 3.161241 5.130163 5.232947 2.982519 2.536093 4.047634 2.610347 3.025003 1.555244 3.682912 4.012493 3.441022 4.529988 2.528462 3.172471 0.000000 5.185957 3.840153 4.238528 4.531218 1.494154 3.452507 2.793701 2.596639 3.920644 1.553494 4.265871 3.179558 4.992097 4.205489 2.470897 3.107841 2.579168 0.000000 5.795631 3.766071 6.497731 6.022910 3.662408 1.480189 3.763622 4.036746 4.397477 2.643431 4.723126 5.257749 4.776145 5.619798 3.008551 4.662909 1.553109 3.203037 0.000000 5.769576 2.391328 5.901293 4.188135 4.399383 3.569125 4.593914 3.949849 4.245978 2.585333 3.752706 4.450053 5.189879 4.349667 1.507258 5.191946 2.888424 3.125397 2.516778 0.000000 6.305176 3.341247 6.738588 5.465691 4.361673 2.480447 4.170243 4.491590 4.796049 2.982356 4.632413 5.344865 5.450082 5.428647 2.539292 5.473170 2.587364 3.438377 1.524531 1.360777 0.000000 7.748734 4.612344 8.225141 6.689468 5.560838 3.014545 4.798056 6.004502 6.253521 4.482027 5.995546 6.816312 6.809456 6.815700 3.938559 6.946359 3.960929 4.746673 2.577356 2.521504 1.513154 0.000000 6.950951 6.102182 6.076599 6.991287 1.393917 3.167111 1.258353 4.534055 5.862795 3.637141 6.541089 5.364333 6.561048 6.583223 4.758946 4.254581 3.745614 2.473664 3.926211 4.946607 4.628899 5.528620 0.000000 7.608085 7.356190 6.762715 8.219401 2.399453 4.131022 2.460428 5.418194 6.732306 4.814596 7.627741 6.311888 7.234927 7.659888 6.106731 4.723116 4.750712 3.795591 5.042161 6.377345 5.966857 6.816957 1.508108 0.000000 2.756928 2.061009 4.319385 3.025554 6.377296 6.820040 7.914470 3.431879 2.214711 3.964643 1.100831 3.445612 2.872625 2.250166 3.411568 4.724711 4.495972 5.343095 5.439330 4.449517 5.294016 6.541470 7.588620 8.658869 0.000000 4.142388 3.589916 2.032108 2.542774 3.745618 6.048876 5.455275 2.275725 3.326716 2.771290 3.241604 1.100823 4.751768 2.202383 2.948926 3.171112 4.299155 2.786920 5.346049 4.308984 5.269274 6.669622 4.986968 6.025045 4.240942 0.000000 2.206726 3.637035 5.160295 5.411001 6.301277 6.380649 7.968313 3.654924 2.239676 4.302765 2.921549 4.580635 1.097146 4.220460 4.585215 4.232557 4.016090 5.807606 5.133475 5.458695 5.691820 6.929052 7.427105 8.155590 2.735483 5.558043 0.000000 2.204285 4.280289 4.668488 5.900150 5.112613 5.638189 6.953714 2.983979 2.236275 3.756180 3.615246 4.275783 1.096943 4.578114 4.656234 2.904761 3.341542 5.030916 4.705364 5.611618 5.653493 6.987017 6.208343 6.689250 3.945114 5.196049 1.858813 0.000000 2.907783 3.415717 2.476518 2.085693 6.142158 7.741935 7.973241 3.242050 2.843374 4.296587 2.196228 2.187594 3.976577 1.105341 4.023769 4.309171 5.431760 5.179907 6.611038 5.427513 6.487884 7.873491 7.481104 8.455969 2.478616 2.915351 4.390093 4.855274 0.000000 4.831841 2.118253 4.087963 2.352507 4.035956 4.901375 4.976970 2.890695 3.476556 2.189495 2.822891 2.664257 4.840865 2.645672 1.110955 4.271232 3.480349 2.567263 3.969291 2.151818 3.358828 4.628397 4.985989 6.360140 3.744095 2.327930 5.341993 5.407234 3.736041 0.000000 3.906723 5.058088 2.740794 5.252841 2.566670 5.459807 4.895384 2.190438 3.499568 3.030416 4.549612 2.768839 4.226082 4.254923 4.372966 1.100094 3.803155 2.960994 5.156612 5.566747 5.890184 7.330251 3.851513 4.220121 5.521458 2.999949 5.309378 3.995820 4.716726 4.453854 0.000000 2.488776 4.916984 2.690243 5.350543 4.012251 6.169329 6.303588 2.186531 2.690624 3.555590 4.030473 2.949781 2.962104 4.025696 4.759925 1.103396 4.027443 4.178583 5.566140 6.057938 6.388088 7.872064 5.300762 5.622621 4.762114 3.718927 4.042684 2.704895 4.205408 5.033070 1.781938 0.000000 3.538871 4.746281 3.897093 5.829932 2.758110 4.546527 4.870379 2.201451 3.030114 2.750357 4.373221 3.567724 3.232006 4.695343 4.250223 1.102523 2.746106 3.240401 4.172517 5.237683 5.238473 6.634761 3.878783 4.201742 5.228562 4.064613 4.263291 2.674341 5.230064 4.757478 1.779274 1.785555 0.000000 3.791805 2.851052 5.235404 5.211933 3.978442 3.366020 5.148780 2.740211 2.546409 2.159744 3.230044 4.156716 2.639873 4.380019 2.792811 3.416085 1.104615 3.509002 2.149703 3.233293 3.026775 4.335987 4.822092 5.740412 3.841013 4.672397 3.027649 2.653125 5.172879 3.830768 4.273161 4.028240 3.040304 0.000000 4.579398 4.170233 5.313503 6.037917 2.651755 2.557172 3.874896 2.907202 3.492226 2.207101 4.461553 4.424592 3.672125 5.199982 3.504992 2.890609 1.103574 2.839750 2.155353 3.911732 3.471342 4.715645 3.324575 4.033769 5.283658 4.727881 4.376012 3.241938 6.015375 4.341813 3.464471 3.738562 2.134502 1.780639 0.000000 5.267645 4.121066 3.655950 4.081924 2.068014 4.536192 3.447336 2.726981 4.143392 2.206638 4.346695 2.732240 5.384861 3.883270 2.828421 3.251612 3.533728 1.103024 4.253174 3.705528 4.299552 5.587520 3.081702 4.280554 5.441260 2.034780 6.243559 5.527853 4.786318 2.484020 2.857036 4.217951 3.696252 4.338007 3.799401 0.000000 6.092820 4.102818 5.224520 4.932850 2.119623 3.048669 2.282579 3.556097 4.718021 2.208448 4.848201 4.065938 5.768211 4.871499 2.606582 4.177583 2.921527 1.103999 2.976666 2.707719 2.896770 3.994030 2.501305 3.993080 5.874650 3.555113 6.471981 5.837566 5.916893 2.695999 4.047942 5.253582 4.194676 3.906274 3.312726 1.794134 0.000000 6.063784 4.208639 7.229705 6.725264 4.609055 2.018092 4.692471 4.707150 4.770056 3.505069 5.135150 6.023375 4.839332 6.245625 3.795897 5.276146 2.155977 4.258837 1.107183 3.238614 2.143548 2.777589 4.830999 5.784605 5.679812 6.246399 5.007381 4.711407 7.172245 4.840485 5.906421 6.060794 4.673463 2.275021 2.608088 5.304208 4.083847 0.000000 6.504514 2.830419 6.477967 4.199061 5.297743 4.466822 5.294517 4.798442 5.020806 3.551863 4.243464 5.021000 6.029207 4.698708 2.218821 6.127519 3.982372 3.942326 3.514601 1.097478 2.127633 2.734552 5.783383 7.258447 4.812423 4.772051 6.206538 6.558008 5.745954 2.454512 6.448885 6.962038 6.265898 4.254527 5.008486 4.331315 3.406381 4.142549 0.000000 2.437099 4.687939 0.993338 3.968542 5.192108 7.521173 7.404500 2.661410 2.887249 4.202260 3.472530 2.011384 3.728366 2.719245 4.789065 2.766503 5.234743 4.808408 6.692483 6.287779 7.052314 8.557714 6.577674 7.177316 4.077547 2.866008 4.582957 4.119279 2.440577 4.646990 2.992047 2.302375 3.813457 5.159052 5.366605 4.397094 5.828591 7.301072 6.921111 0.000000 4.743260 2.235964 4.332008 0.994901 6.050209 6.825305 7.176964 3.928104 3.775218 3.916812 2.416050 3.177261 5.071621 2.005150 2.715123 5.423568 5.051854 4.659378 5.647319 3.621062 4.924733 6.042438 7.124766 8.433616 2.789975 3.213475 5.281557 5.963000 2.726183 2.201428 5.767759 5.826554 6.099509 4.960374 5.977354 4.403935 4.897097 6.272969 3.496925 4.700263 0.000000 8.253090 4.795315 8.541404 6.595491 6.190256 4.002183 5.370063 6.506784 6.742351 5.011084 6.251248 7.097067 7.433068 6.952779 4.168694 7.585274 4.765387 5.204052 3.528698 2.661620 2.179945 1.103190 6.187411 7.556147 6.748500 6.856852 7.515680 7.734219 8.009572 4.662084 7.919936 8.507415 7.400820 5.113320 5.608117 5.891841 4.373421 3.808901 2.409948 8.938587 5.879623 0.000000 7.935954 4.930659 8.804431 7.271183 6.286809 3.430992 5.645704 6.479507 6.506809 5.054899 6.282174 7.408050 6.848335 7.298217 4.546314 7.400085 4.277785 5.549014 2.881634 3.218083 2.165050 1.108060 6.288296 7.479003 6.685486 7.398611 6.817641 7.006509 8.304164 5.364507 7.909130 8.250229 7.006138 4.423302 5.004181 6.443918 4.915162 2.634669 3.450769 9.030390 6.563113 1.791328 0.000000 8.387432 5.479063 8.694162 7.441228 5.451781 2.660015 4.271953 6.464284 6.898879 4.886598 6.798711 7.336514 7.437835 7.534710 4.604319 7.225640 4.296306 4.866283 2.810379 3.279652 2.166911 1.104999 5.145224 6.344017 7.434123 7.109059 7.653837 7.481482 8.612861 5.236334 7.504143 8.211915 6.819576 4.853293 4.845513 5.750713 4.011622 3.063824 3.565421 9.070359 6.878187 1.798153 1.771189 0.000000 7.130378 5.257838 7.057183 6.916638 2.968367 0.997787 1.919447 4.892888 5.767616 3.439247 6.162547 5.934835 6.335429 6.664735 4.035412 5.189073 2.904741 2.970200 2.063456 3.509635 2.642971 3.193155 2.502793 3.651062 7.053083 5.695638 6.902917 6.119337 7.698855 4.621609 5.273276 6.244336 4.676107 3.892798 2.951459 3.979828 2.379011 2.874323 4.326613 7.453297 6.694078 4.006818 3.874306 2.725350 0.000000 7.841011 7.625626 7.416067 8.811347 3.024020 3.840159 2.869967 5.814594 6.972727 5.147458 7.946482 6.910038 7.277505 8.177702 6.463484 5.091766 4.738287 4.369747 4.891241 6.608915 5.991722 6.734151 2.137435 1.105294 8.920929 6.745289 8.129690 6.626130 8.983002 6.881646 4.788469 5.948383 4.359017 5.660581 3.901798 5.039023 4.509780 5.456284 7.543039 7.723603 8.943638 7.580786 7.264314 6.200772 3.574582 0.000000 7.139304 7.408472 6.189425 8.088065 2.455058 4.825464 3.332586 5.119269 6.450926 4.848716 7.464063 5.957874 6.916833 7.400750 6.258237 4.175444 4.916976 3.937576 5.516688 6.769627 6.498437 7.509640 2.167451 1.099245 8.488749 5.753533 7.906213 6.331036 8.087725 6.466085 3.564191 4.951263 3.727117 5.814333 4.125720 4.262330 4.405964 6.248209 7.685274 6.551653 8.410740 8.249393 8.148659 7.153822 4.431443 1.796470 0.000000 8.615347 8.213708 7.519463 8.913830 3.230515 4.843895 2.715967 6.351489 7.722661 5.699479 8.539426 7.101139 8.297277 8.469233 6.882814 5.696937 5.727437 4.507721 5.876441 7.064779 6.664044 7.382103 2.143747 1.102135 9.593251 6.686563 9.222221 7.778466 9.276064 7.030933 5.080968 6.590150 5.257464 6.754202 5.080165 4.862732 4.550926 6.647463 7.858673 8.013259 9.144949 8.048031 8.108168 6.801860 4.236210 1.778966 1.808510 0.000000 C17H24O7 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 0 316.1776999999998 AuxInfo=1/0/N:22,24,16,20,17,18,13,21,23,19,15,14,12,11,8,10,9,7,6,4,3,5,1,2/CRV:4.3,8.3,9.3,18.1/rA:48OOOOOOO1CCCCCCCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2s9;s3s8;s1s9;s4s11s12;s2s10;s8;s10;s5s10;s6s17;s15;s19s20;s21;s5s7;s23;s11;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s3;s4;s22;s22;s22;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3481825 0.2066127 0.1684987 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= 18528 NPrTT= 94104 LenC2= 16732 LenP2D= 53249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.03D-03 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= 279 280 280 280 280 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1186.78556154709 -1186.77651308019 0.009048466901 -1187.06640838688 -0.289895306691 -1186.87270698610 0.193701400773 -1187.18871481491 -0.316007828803 -1187.21431184835 -0.025597033441 -1187.21583412644 -0.001522278090 -1187.21619600429 -0.000361877853 -1187.21621474261 -0.000018738316 -1187.21629524612 -0.000080503516 -1187.21629773373 -0.000002487604 -1187.21629692091 0.000000812813 -1187.21629862433 -0.000001703417 -1187.21629884887 -0.000000224543 -1187.21629885744 -0.000000008564 -1187.21629885781 -0.000000000371 -1187.21629885780 0.000000000005 -1187.21629885784 -0.000000000035 -1187.21629886 18 1.181730031103e+03 -7.596865345768e+03 2.817636934761e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271414 IEndB= 271414 NGot= 402653184 MDV= 402481643 LenX= 402481643 LenY= 402398258 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652412 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 2.82D+02 7.62D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 1.16D+02 1.79D+00. 144 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 2.43D-01 3.71D-02. 144 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 9.31D-05 6.64D-04. 94 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 7.97D-09 7.53D-06. 6 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 6.58D-13 8.28D-08. 3 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 1.29D-15 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 679 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.443 -6.187 192.061 -3.057 -5.907 170.506 383.647 -24.068 312.378 -14.831 -12.905 317.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11457.100S 2017-08-31T15:19:03.000+02:00 -18.82453 -18.79446 -18.78995 -18.77977 -18.76723 -18.76108 -18.74945 -10.05141 -9.97766 -9.97189 -9.97044 -9.96911 -9.96899 -9.96050 -9.95984 -9.95976 -9.94809 -9.94096 -9.92598 -9.91999 -9.91078 -9.90682 -9.89413 -9.88766 -1.02636 -0.98353 -0.96068 -0.94893 -0.93474 -0.92673 -0.91791 -0.79084 -0.76707 -0.73002 -0.70743 -0.68700 -0.67838 -0.65640 -0.64406 -0.62169 -0.61469 -0.59421 -0.57251 -0.56034 -0.54090 -0.51885 -0.50787 -0.49237 -0.46981 -0.46731 -0.45844 -0.45763 -0.45170 -0.44556 -0.43531 -0.43050 -0.42062 -0.41489 -0.41143 -0.40697 -0.39846 -0.39406 -0.38435 -0.37977 -0.37458 -0.37218 -0.36577 -0.35722 -0.35528 -0.34385 -0.34301 -0.33838 -0.33477 -0.32908 -0.32609 -0.31989 -0.31594 -0.30964 -0.29533 -0.28648 -0.28079 -0.27588 -0.26795 -0.26231 -0.25097 -0.24702 -0.23701 -0.23320 -0.22546 -0.21827 -0.21253 -0.06755 -0.05281 -0.01023 0.00478 0.02410 0.04196 0.05325 0.06222 0.06688 0.07838 0.08522 0.08735 0.09081 0.09446 0.09877 0.10586 0.10801 0.11273 0.11329 0.11787 0.12332 0.12701 0.13133 0.13317 0.13713 0.14084 0.14562 0.14707 0.15837 0.15957 0.16509 0.16671 0.16914 0.17150 0.17753 0.17866 0.18571 0.18814 0.19093 0.19572 0.20360 0.20861 0.21627 0.22759 0.23272 0.23706 0.23984 0.24802 0.25075 0.25454 0.25525 0.26644 0.27116 0.27959 0.29024 0.29300 0.30443 0.30969 0.31815 0.32650 0.32985 0.33291 0.33799 0.34150 0.34921 0.35462 0.36246 0.37008 0.37692 0.37938 0.38434 0.39402 0.39995 0.40476 0.41106 0.42116 0.42757 0.43720 0.45173 0.45529 0.45693 0.46595 0.47291 0.48255 0.49017 0.49689 0.50696 0.51572 0.52195 0.53813 0.54625 0.55728 0.56621 0.57070 0.57912 0.59222 0.59826 0.61276 0.61991 0.62983 0.65423 0.65860 0.67565 0.68644 0.70122 0.72231 0.73845 0.74669 0.76663 0.78842 0.78958 0.80913 0.82863 0.84163 0.84928 0.85480 0.86391 0.87637 0.88682 0.89813 0.90183 0.92170 0.94211 0.95001 0.96098 0.97156 0.97169 0.98910 0.99074 0.99584 1.01273 1.01817 1.02689 1.03592 1.04380 1.05328 1.06012 1.06353 1.07803 1.09574 1.09710 1.09884 1.10805 1.12840 1.13303 1.14485 1.15701 1.17145 1.17907 1.19425 1.19860 1.20609 1.23705 1.24015 1.24873 1.26472 1.29119 1.29786 1.31772 1.33281 1.35623 1.39163 1.42579 1.46378 1.51129 1.53958 1.64296 1.71230 1.72499 1.76019 1.79108 1.81921 1.84945 22.34957 22.35675 22.45744 22.52753 22.53777 22.59102 22.59520 22.59990 22.60590 22.62039 22.64479 22.66518 22.68230 22.70848 22.71622 22.73964 22.75995 41.50153 41.50578 41.52341 41.53051 41.54152 41.56184 41.56604 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 O O O O O O O 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 -0.320008 -0.243107 -0.423259 -0.457370 -0.242461 -0.454947 -0.287514 0.236769 0.353414 0.277642 -0.368314 -0.203588 -0.476572 -0.114368 -0.185660 -0.795455 -0.538908 -0.478008 -0.209020 -0.438530 0.394308 -0.796797 0.337315 -0.758901 0.277758 0.242377 0.233593 0.231263 0.268483 0.245570 0.259715 0.227257 0.215765 0.233760 0.243028 0.242543 0.268523 0.216174 0.230653 0.350806 0.373076 0.224286 0.226559 0.248313 0.368072 0.260214 0.252964 0.252591 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O O C C C C C C C C C C C C C C C C C -0.320008 -0.243107 -0.072454 -0.084294 -0.242461 -0.086875 -0.287514 0.236769 0.353414 0.277642 -0.090556 0.038789 -0.011717 0.154115 0.059910 -0.092719 -0.062119 0.033057 0.007154 -0.207877 0.394308 -0.097639 0.337315 0.006867 0.00000 -3.81744071e-01 1.70166124e-01 1.03268377e+00 2.26443261e+02 -6.18740488e+00 1.92061284e+02 -3.05709030e+00 -5.90745928e+00 1.70505930e+02 -12.3562 -8.9213 -0.0009 -0.0007 -0.0004 6.4734 33.1907 46.3722 51.0547 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1828 46.3506 51.0352 63.0599 80.9712 86.6729 98.3430 124.4457 132.1635 142.9041 166.6195 184.8028 197.5284 210.8051 228.9265 238.4858 246.2800 252.4824 258.4930 270.3528 282.3570 297.9680 312.0968 317.8013 342.6767 358.1798 363.3219 391.8217 407.3350 411.8395 435.9498 458.0306 467.8768 501.9489 512.3232 523.3336 545.7114 556.7128 575.2745 598.0527 606.6150 628.9817 654.2026 682.1108 719.3241 729.4884 766.3401 780.3538 800.8629 814.7464 841.1145 845.7354 857.3412 869.4239 884.9280 891.6235 903.2497 922.5167 947.4791 956.6707 978.9691 984.6703 994.8081 1006.2043 1010.9891 1030.9175 1041.9359 1046.5988 1046.6413 1050.3315 1059.1593 1084.1055 1108.1754 1124.9323 1136.8083 1142.5321 1151.9742 1169.2727 1184.1693 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