Gaussian 09 GINC-KIMIK2022 CBGUSER 000228334 EM64L-G09RevD.01 6-Jan-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:19,18,14,13,20,16,15,12,11,7,9,5,10,8,17,4,3,6,2,1/CRV:15.3,19.1/rA:54OO1CCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s3;s6s7;s4;s8;s10;s8;s10;s11;s12;s1s2;s15;s16;s17;s3;s4;s5;s5;s6;s7;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24827.inp" -scrdir="/scratch/" chk=000228334.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 000228334 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 4 5 5 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 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 6 17 17 5 6 8 21 5 7 10 22 23 24 9 25 9 26 27 11 13 28 29 30 12 14 31 15 32 33 16 34 35 36 37 38 39 40 41 18 42 43 19 44 45 20 46 47 48 49 50 51 52 53 54 1.478 1.3704 1.2105 1.5406 1.5434 1.5538 1.1183 1.5408 1.5425 1.5536 1.1188 1.1079 1.1053 1.5299 1.1166 1.532 1.1094 1.1048 1.5451 1.5338 1.119 1.1074 1.1094 1.5419 1.5346 1.1202 1.5349 1.1102 1.1058 1.535 1.1085 1.1061 1.0953 1.0951 1.0966 1.0958 1.0947 1.0956 1.5271 1.1076 1.1082 1.5274 1.1079 1.1075 1.491 1.0964 1.0957 1.0955 1.0956 1.0959 1.0957 1.1007 1.1008 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 6 6 8 5 5 5 7 7 10 3 3 3 4 4 23 1 1 1 3 3 9 4 4 4 9 9 26 3 3 3 11 11 13 6 6 6 7 7 29 4 4 4 12 12 14 8 8 8 15 15 32 10 10 10 16 16 34 8 8 8 36 36 37 10 10 10 39 39 40 11 11 11 18 18 42 12 12 12 19 19 44 1 1 2 15 15 15 46 46 47 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 6 8 21 8 21 21 7 10 22 10 22 22 4 23 24 23 24 24 3 9 25 9 25 25 9 26 27 26 27 27 11 13 28 13 28 28 7 29 30 29 30 30 12 14 31 14 31 31 15 32 33 32 33 33 16 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 18 42 43 42 43 43 19 44 45 44 45 45 2 20 20 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 117.831 109.4121 112.1008 108.6686 111.0158 107.0621 108.4203 109.7904 112.8636 108.1223 110.7229 107.9932 107.1656 111.0435 108.9169 110.3969 110.2135 109.6837 106.481 104.8314 108.477 106.8832 113.2753 111.6897 111.2278 111.2027 109.5451 110.4535 109.2904 109.8947 106.328 110.6387 111.1755 107.4898 109.9668 108.7324 108.754 112.1528 109.1599 109.2804 110.312 109.9668 105.7621 112.494 110.3927 106.9501 111.0628 108.0568 107.6513 112.1446 110.0629 110.0025 108.9414 109.9055 105.5693 112.2455 109.5488 110.0438 109.4369 109.7947 105.5506 111.6835 111.7943 110.983 107.675 107.2151 107.2522 111.1035 111.5525 111.7333 107.481 107.2167 107.5248 111.6834 109.809 109.885 109.6903 109.7327 105.8748 111.7105 109.8565 109.9121 109.6736 109.6884 105.83 122.2599 109.2854 128.4542 111.5801 111.6599 111.2086 107.338 107.3674 107.4548 111.1817 111.5818 111.6157 107.4309 107.4333 107.3703 111.3852 111.4217 110.8608 106.6259 108.1869 108.1818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 6 6 6 6 6 8 8 8 21 21 21 5 5 5 8 8 8 21 21 21 5 5 5 6 6 6 21 21 21 7 7 7 10 10 10 22 22 22 5 5 5 10 10 10 22 22 22 5 5 5 7 7 7 22 22 22 1 1 1 3 3 3 25 25 25 4 4 4 26 26 26 27 27 27 3 3 3 13 13 13 28 28 28 3 3 3 11 11 11 28 28 28 4 4 4 14 14 14 31 31 31 4 4 4 12 12 12 31 31 31 8 8 8 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 42 42 42 43 43 43 12 12 12 44 44 44 45 45 45 1 1 1 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 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 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 6 6 6 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 3 9 25 2 20 4 23 24 4 23 24 4 23 24 1 9 25 1 9 25 1 9 25 11 13 28 11 13 28 11 13 28 3 23 24 3 23 24 3 23 24 9 26 27 9 26 27 9 26 27 12 14 31 12 14 31 12 14 31 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 15 32 33 15 32 33 15 32 33 36 37 38 36 37 38 36 37 38 16 34 35 16 34 35 16 34 35 39 40 41 39 40 41 39 40 41 18 42 43 18 42 43 18 42 43 19 44 45 19 44 45 19 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 -155.5909 83.1125 -36.9117 0.3118 -179.9233 -57.5602 63.9868 -179.4371 178.8328 -59.6202 56.9559 59.0189 -179.4341 -62.858 -64.5358 53.5503 -179.9173 59.7085 177.7946 -55.673 177.8725 -64.0414 62.491 -177.3055 -54.8107 64.1077 59.9914 -177.5138 -58.5953 -57.3467 65.1481 -175.9334 59.9667 -60.8184 -177.7414 -175.9875 63.2274 -53.6957 -57.6268 -178.4119 64.6651 -56.9068 64.0055 -179.1993 177.8096 -61.2781 55.5171 60.7671 -178.3206 -61.5254 -54.3252 70.3507 -172.8099 69.2063 -166.1178 -49.2784 -173.2432 -48.5673 68.2721 63.973 -173.4634 -58.2366 -51.9738 70.5898 -174.1834 -178.7502 -56.1866 59.0402 53.0373 -68.8709 174.8554 -68.0245 170.0673 53.7936 175.6527 53.7445 -62.5292 -164.3951 -42.9473 72.9673 72.4074 -166.1448 -50.2301 -46.5661 74.8817 -169.2037 64.8771 -55.8452 -175.5446 -172.2407 67.0369 -52.6624 -53.2805 -174.0029 66.2978 -160.7804 -38.994 76.6244 74.9128 -163.3008 -47.6824 -42.9477 78.8387 -165.5429 178.2114 58.3025 -62.0934 -56.2986 -176.2075 63.3966 61.8077 -58.1012 -178.497 179.2456 57.3335 -58.7358 57.1564 -64.7556 179.1751 -58.0619 -179.974 63.9567 179.8083 -58.2495 57.8087 57.9581 179.9002 -64.0415 -57.4558 64.4864 -179.4553 -60.2378 59.8878 179.9075 61.7426 -178.1318 -58.1121 177.656 -62.2185 57.8012 179.9636 60.0454 -60.0923 57.9162 -62.002 177.8603 -57.9083 -177.8265 62.0359 60.3718 -58.5567 -179.1015 -119.882 121.1895 0.6447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 15772 LenP2D= 48632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.13D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00053 0.00134 0.00188 0.00296 0.00306 0.00338 0.00388 0.00400 0.00407 0.00466 0.00482 0.00523 0.00572 0.00608 0.01794 0.02040 0.02246 0.03259 0.03390 0.03406 0.03469 0.03501 0.03530 0.03592 0.03697 0.03810 0.03935 0.04311 0.04404 0.04660 0.04703 0.04724 0.04778 0.04813 0.04823 0.04846 0.04945 0.05023 0.05116 0.05182 0.05234 0.05399 0.05427 0.05459 0.05484 0.05488 0.05536 0.05554 0.05572 0.05619 0.05837 0.06145 0.06420 0.07025 0.07563 0.07851 0.08035 0.08232 0.08317 0.08352 0.08380 0.08648 0.08696 0.09278 0.10089 0.12176 0.12236 0.12301 0.12416 0.12925 0.14706 0.15283 0.15491 0.15807 0.15952 0.15972 0.15995 0.15999 0.16004 0.16008 0.16016 0.16047 0.16059 0.16091 0.16182 0.16457 0.16941 0.17357 0.17899 0.18765 0.19134 0.19779 0.20410 0.21525 0.22056 0.22398 0.22801 0.23943 0.24558 0.25832 0.26145 0.26829 0.27445 0.27802 0.28072 0.28208 0.28805 0.28912 0.28938 0.29101 0.29341 0.29654 0.29869 0.30506 0.30930 0.31099 0.31597 0.31691 0.31776 0.32001 0.32067 0.32215 0.32530 0.32654 0.32712 0.32792 0.32859 0.32872 0.32947 0.32970 0.32986 0.33045 0.33118 0.33147 0.33291 0.33515 0.33599 0.33745 0.33913 0.34047 0.34097 0.34136 0.34158 0.34176 0.34198 0.34217 0.34239 0.34315 0.34335 0.34493 0.35449 0.37039 0.42642 0.50700 0.93089 RFO step: Lambda=-3.18800463D-08. 1 2 3 0.00127975 0.00000113 0.00000000 0.00000094 0.00000004 0.00000004 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 2.85581 2.63795 2.36919 2.93651 2.92474 2.96139 2.10685 2.93402 2.92774 2.95743 2.10747 2.09309 2.08677 2.90897 2.08627 2.91687 2.09251 2.09391 2.94309 2.92735 2.09855 2.09682 2.08964 2.93764 2.92867 2.10450 2.92416 2.09367 2.10077 2.92394 2.09568 2.09661 2.08564 2.09394 2.08694 2.08782 2.09106 2.09137 2.91866 2.09653 2.09303 2.91832 2.09300 2.09703 2.86327 2.09068 2.09120 2.08935 2.08949 2.09121 2.09127 2.08940 2.08048 2.08009 2.04090 1.91688 1.98916 1.87790 1.95961 1.83796 1.87361 1.92312 1.98555 1.86646 1.96523 1.86160 1.85342 1.96360 1.89580 1.90823 1.91734 1.90438 1.87226 1.86082 1.89338 1.86107 1.97713 1.95641 1.90975 1.93725 1.91946 1.91970 1.90230 1.91466 1.86915 1.94478 1.95198 1.87027 1.92162 1.88591 1.88644 1.95797 1.87555 1.90498 1.91381 1.94422 1.86367 1.97824 1.94197 1.85003 1.94603 1.86788 1.87229 2.00236 1.92317 1.89916 1.87305 1.90635 1.85399 1.99333 1.91199 1.91105 1.88727 1.89952 1.85557 1.95734 1.93562 1.93443 1.88499 1.86909 1.87911 1.94868 1.93658 1.94346 1.87537 1.87521 1.88129 1.96306 1.90106 1.92535 1.91038 1.90406 1.85687 1.96522 1.91859 1.90374 1.90556 1.91096 1.85659 2.15840 1.93062 2.19404 1.93709 1.93716 1.94576 1.87831 1.88160 1.88117 1.94695 1.93691 1.93725 1.88113 1.88158 1.87720 1.90769 1.93939 1.91343 1.88546 1.88634 1.93044 -2.61444 1.53384 -0.52142 0.02741 -3.09792 -0.95331 1.17322 -3.07210 3.11389 -1.04276 0.99509 1.03859 -3.11806 -1.08020 -1.16802 0.91322 3.08485 1.06445 -3.13749 -0.96586 3.09780 -1.10413 1.06749 -2.95587 -0.79668 1.26766 1.13370 -2.99030 -0.92595 -0.87814 1.28105 -2.93779 0.99796 -1.11629 3.11895 -3.05932 1.10961 -0.93833 -1.01880 -3.13306 1.10219 -0.97685 1.12964 -3.09904 3.06924 -1.10745 0.94705 1.04297 -3.13372 -1.07922 -0.97525 1.23445 -3.01891 1.22868 -2.84480 -0.81498 -3.02334 -0.81364 1.21619 1.13329 -3.04506 -1.03022 -0.92916 1.17568 -3.09267 -3.12591 -1.02107 0.99377 0.94941 -1.13314 3.09088 -1.16720 3.03344 0.97427 3.07455 0.99200 -1.06716 -2.89521 -0.77930 1.24687 1.21166 -2.95561 -0.92944 -0.84500 1.27091 -2.98610 1.15030 -0.95874 -3.04494 -2.96071 1.21343 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0.00001 -0.00013 0.00005 -0.00002 0.00004 0.00006 0.00001 0.00003 -0.00026 -0.00029 0.00010 0.00015 0.00021 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00003 -0.00011 0.00011 0.00006 -0.00004 0.00009 -0.00011 0.00001 0.00002 0.00009 -0.00005 -0.00003 -0.00004 -0.00006 -0.00003 -0.00002 0.00008 0.00000 0.00002 0.00000 0.00001 -0.00007 0.00008 -0.00002 -0.00001 0.00006 -0.00008 0.00007 -0.00006 0.00000 0.00001 -0.00006 0.00005 -0.00005 0.00000 0.00009 -0.00003 0.00009 -0.00002 0.00000 -0.00009 -0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00007 0.00010 -0.00017 -0.00002 0.00002 -0.00003 0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00006 0.00000 -0.00002 0.00000 -0.00005 -0.00004 0.00008 -0.00018 0.00004 0.00015 0.00141 0.00141 0.00145 0.00000 0.00006 -0.00019 -0.00019 -0.00016 -0.00038 -0.00038 -0.00035 -0.00030 -0.00030 -0.00027 0.00020 -0.00004 0.00045 0.00048 0.00024 0.00073 0.00034 0.00010 0.00059 0.00079 0.00074 0.00071 0.00061 0.00056 0.00053 0.00072 0.00067 0.00064 0.00029 0.00029 0.00022 0.00034 0.00034 0.00027 0.00036 0.00035 0.00028 -0.00012 -0.00014 -0.00012 -0.00021 -0.00023 -0.00021 -0.00022 -0.00024 -0.00022 0.00011 0.00015 0.00015 0.00015 0.00019 0.00019 0.00015 0.00018 0.00019 0.00020 0.00015 0.00017 0.00027 0.00022 0.00024 -0.00017 -0.00023 -0.00021 -0.00022 -0.00021 -0.00011 -0.00022 -0.00021 -0.00011 -0.00024 -0.00023 -0.00014 0.00096 0.00107 0.00103 0.00092 0.00103 0.00099 0.00102 0.00114 0.00110 -0.00007 -0.00006 -0.00003 -0.00016 -0.00016 -0.00012 -0.00013 -0.00013 -0.00010 -0.00006 -0.00016 -0.00016 -0.00004 -0.00014 -0.00014 -0.00012 -0.00022 -0.00021 -0.00100 -0.00093 -0.00095 -0.00103 -0.00097 -0.00098 -0.00097 -0.00091 -0.00092 0.00087 0.00088 0.00087 0.00079 0.00080 0.00080 0.00077 0.00078 0.00077 -0.00026 -0.00031 -0.00028 -0.00015 -0.00020 -0.00017 -0.00013 -0.00018 -0.00014 -0.00003 0.00001 0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00003 0.00003 0.00026 0.00029 0.00025 0.00030 0.00033 0.00029 0.00026 0.00028 0.00025 0.00102 0.00130 0.00108 0.00108 0.00136 0.00114 2.85619 2.63773 2.36922 2.93646 2.92466 2.96142 2.10686 2.93402 2.92774 2.95745 2.10748 2.09306 2.08678 2.90900 2.08625 2.91689 2.09250 2.09390 2.94306 2.92732 2.09856 2.09683 2.08965 2.93766 2.92864 2.10452 2.92410 2.09368 2.10077 2.92395 2.09566 2.09660 2.08565 2.09391 2.08694 2.08781 2.09104 2.09135 2.91865 2.09652 2.09306 2.91829 2.09296 2.09702 2.86328 2.09067 2.09119 2.08934 2.08947 2.09119 2.09126 2.08944 2.08045 2.08008 2.04088 1.91688 1.98936 1.87780 1.95964 1.83791 1.87350 1.92309 1.98562 1.86639 1.96524 1.86158 1.85343 1.96347 1.89584 1.90821 1.91738 1.90444 1.87227 1.86086 1.89312 1.86078 1.97724 1.95656 1.90996 1.93725 1.91948 1.91967 1.90227 1.91467 1.86917 1.94467 1.95209 1.87033 1.92158 1.88600 1.88633 1.95797 1.87557 1.90507 1.91375 1.94419 1.86364 1.97818 1.94194 1.85002 1.94611 1.86788 1.87231 2.00236 1.92318 1.89909 1.87313 1.90633 1.85398 1.99339 1.91191 1.91112 1.88720 1.89952 1.85558 1.95728 1.93567 1.93437 1.88500 1.86918 1.87908 1.94877 1.93656 1.94346 1.87528 1.87520 1.88131 1.96306 1.90109 1.92533 1.91035 1.90408 1.85687 1.96520 1.91858 1.90374 1.90554 1.91099 1.85662 2.15847 1.93072 2.19387 1.93707 1.93718 1.94574 1.87834 1.88159 1.88118 1.94692 1.93690 1.93731 1.88113 1.88155 1.87720 1.90764 1.93935 1.91351 1.88529 1.88637 1.93059 -2.61303 1.53526 -0.51997 0.02741 -3.09786 -0.95349 1.17304 -3.07226 3.11351 -1.04314 0.99475 1.03829 -3.11836 -1.08047 -1.16783 0.91318 3.08530 1.06492 -3.13725 -0.96514 3.09814 -1.10404 1.06808 -2.95508 -0.79594 1.26837 1.13431 -2.98974 -0.92543 -0.87741 1.28172 -2.93715 0.99825 -1.11601 3.11916 -3.05898 1.10995 -0.93806 -1.01844 -3.13270 1.10247 -0.97697 1.12950 -3.09916 3.06903 -1.10768 0.94684 1.04275 -3.13396 -1.07944 -0.97514 1.23460 -3.01875 1.22883 -2.84461 -0.81478 -3.02320 -0.81346 1.21637 1.13350 -3.04491 -1.03005 -0.92888 1.17590 -3.09243 -3.12608 -1.02130 0.99356 0.94920 -1.13335 3.09077 -1.16742 3.03322 0.97416 3.07431 0.99177 -1.06730 -2.89425 -0.77823 1.24790 1.21258 -2.95458 -0.92844 -0.84398 1.27205 -2.98501 1.15024 -0.95880 -3.04497 -2.96087 1.21327 -0.87290 -0.90451 -3.01355 1.18346 -2.89380 -0.77420 1.25438 1.18185 -2.98174 -0.95315 -0.86067 1.25892 -2.99568 2.98848 0.89697 -1.19861 -1.06748 3.12420 1.02863 0.97236 -1.11914 3.06846 3.09942 0.97839 -1.05359 0.95621 -1.16482 3.08638 -1.04665 3.11551 1.08353 3.08375 -1.07075 0.95865 0.95058 3.07927 -1.17452 -1.05811 1.07058 3.09998 -1.03864 1.04937 -3.13645 1.07710 -3.11807 -1.02071 3.10238 -1.09280 1.00457 3.14079 1.04288 -1.04366 1.00474 -1.09317 3.10347 -1.02141 -3.11933 1.07732 1.55272 -0.52625 -2.66573 -1.57214 2.63207 0.49259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000006 0.007372 0.001280 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.108264e-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 4 5 5 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 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 6 17 17 5 6 8 21 5 7 10 22 23 24 9 25 9 26 27 11 13 28 29 30 12 14 31 15 32 33 16 34 35 36 37 38 39 40 41 18 42 43 19 44 45 20 46 47 48 49 50 51 52 53 54 1.5112 1.3959 1.2537 1.5539 1.5477 1.5671 1.1149 1.5526 1.5493 1.565 1.1152 1.1076 1.1043 1.5394 1.104 1.5435 1.1073 1.1081 1.5574 1.5491 1.1105 1.1096 1.1058 1.5545 1.5498 1.1137 1.5474 1.1079 1.1117 1.5473 1.109 1.1095 1.1037 1.1081 1.1044 1.1048 1.1065 1.1067 1.5445 1.1094 1.1076 1.5443 1.1076 1.1097 1.5152 1.1063 1.1066 1.1056 1.1057 1.1066 1.1066 1.1057 1.1009 1.1007 -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 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 6 5 5 5 6 6 8 5 5 5 7 7 10 3 3 3 4 4 23 1 1 1 3 3 9 4 4 4 9 9 26 3 3 3 11 11 13 6 6 6 7 7 29 4 4 4 12 12 14 8 8 8 15 15 32 10 10 10 16 16 34 8 8 8 36 36 37 10 10 10 39 39 40 11 11 11 18 18 42 12 12 12 19 19 44 1 1 2 15 15 15 46 46 47 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 6 8 21 8 21 21 7 10 22 10 22 22 4 23 24 23 24 24 3 9 25 9 25 25 9 26 27 26 27 27 11 13 28 13 28 28 7 29 30 29 30 30 12 14 31 14 31 31 15 32 33 32 33 33 16 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 18 42 43 42 43 43 19 44 45 44 45 45 2 20 20 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 116.9347 109.8294 113.9707 107.5955 112.2774 105.3073 107.3497 110.1864 113.7634 106.9403 112.5996 106.6618 106.1932 112.5057 108.6211 109.3337 109.8557 109.1131 107.2726 106.6174 108.4824 106.6316 113.2813 112.094 109.4206 110.9962 109.9772 109.9909 108.9936 109.702 107.0942 111.4277 111.8402 107.1583 110.1006 108.0546 108.0851 112.1832 107.4612 109.1473 109.6531 111.3959 106.7807 113.3446 111.2666 105.9991 111.4995 107.0218 107.2741 114.727 110.1893 108.8138 107.3179 109.2256 106.2259 114.2093 109.5491 109.4951 108.1325 108.8346 106.3162 112.1474 110.9029 110.8344 108.0022 107.0912 107.6648 111.651 110.9577 111.352 107.4509 107.4415 107.7897 112.4752 108.9228 110.3145 109.4565 109.0946 106.391 112.5991 109.9272 109.0762 109.1807 109.4902 106.3747 123.6672 110.6162 125.7094 110.9871 110.991 111.4841 107.6193 107.8075 107.7834 111.5521 110.9769 110.9962 107.7809 107.8065 107.5554 109.3028 111.1191 109.6312 108.0291 108.0791 110.6061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 6 6 6 6 6 8 8 8 21 21 21 5 5 5 8 8 8 21 21 21 5 5 5 6 6 6 21 21 21 7 7 7 10 10 10 22 22 22 5 5 5 10 10 10 22 22 22 5 5 5 7 7 7 22 22 22 1 1 1 3 3 3 25 25 25 4 4 4 26 26 26 27 27 27 3 3 3 13 13 13 28 28 28 3 3 3 11 11 11 28 28 28 4 4 4 14 14 14 31 31 31 4 4 4 12 12 12 31 31 31 8 8 8 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 42 42 42 43 43 43 12 12 12 44 44 44 45 45 45 1 1 1 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 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 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 6 6 6 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 3 9 25 2 20 4 23 24 4 23 24 4 23 24 1 9 25 1 9 25 1 9 25 11 13 28 11 13 28 11 13 28 3 23 24 3 23 24 3 23 24 9 26 27 9 26 27 9 26 27 12 14 31 12 14 31 12 14 31 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 15 32 33 15 32 33 15 32 33 36 37 38 36 37 38 36 37 38 16 34 35 16 34 35 16 34 35 39 40 41 39 40 41 39 40 41 18 42 43 18 42 43 18 42 43 19 44 45 19 44 45 19 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 -149.7963 87.8828 -29.8751 1.5705 -177.4978 -54.6206 67.2208 -176.0185 178.4126 -59.746 57.0147 59.5069 -178.6517 -61.8909 -66.9229 52.3238 176.7489 60.9884 -179.7649 -55.3398 177.491 -63.2623 61.1628 -169.3589 -45.6466 72.6317 64.956 -171.3316 -53.0533 -50.3135 73.3988 -168.3229 57.179 -63.959 178.7026 -175.2862 63.5759 -53.7626 -58.3729 -179.5109 63.1507 -55.9696 64.7238 -177.5621 175.8544 -63.4523 54.2618 59.7575 -179.5491 -61.835 -55.8778 70.7289 -172.9705 70.398 -162.9952 -46.6947 -173.2248 -46.6181 69.6824 64.933 -174.4689 -59.0272 -53.2367 67.3614 -177.1969 -179.1012 -58.5032 56.9386 54.3974 -64.9241 177.0945 -66.8756 173.803 55.8215 176.1589 56.8375 -61.144 -165.8834 -44.6507 71.4405 69.4232 -169.3441 -53.2529 -48.415 72.8178 -171.091 65.9076 -54.9316 -174.4624 -169.6364 69.5244 -50.0064 -51.8171 -172.6563 67.8129 -165.7985 -44.349 71.8801 67.7178 -170.8327 -54.6036 -49.3061 72.1434 -171.6275 171.2842 51.4461 -68.6209 -61.1027 179.0592 58.9922 55.7681 -64.0701 175.8629 177.534 56.0075 -60.4165 54.7416 -66.7849 176.7912 -60.0122 178.4613 62.0374 176.7008 -61.3316 54.9425 54.4728 176.4404 -67.2855 -60.6175 61.3501 177.6242 -59.5079 60.124 -179.7059 61.714 -178.6541 -58.484 177.754 -62.6142 57.5559 179.9394 59.7363 -59.8119 57.5504 -62.6526 177.7992 -58.5374 -178.7404 61.7114 88.906 -30.2265 -152.7972 -90.1391 150.7284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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0.33449 -0.15519 -0.59749 0.31521 -0.28466 -0.67370 -0.19288 -0.40648 0.00621 -0.34823 -0.27174 0.12544 0.35379 -0.01950 -0.18767 -0.13001 -0.09197 -0.51687 -0.02883 0.62357 -0.29453 -1.35035 -1.23406 0.30799 -0.27086 0.59739 0.16462 0.22638 0.04713 -0.05933 0.24253 0.27415 0.06432 0.00101 0.31504 -0.10775 -0.06215 -0.06708 0.02172 -0.13602 -0.07926 0.27588 0.20801 0.06510 0.00630 -0.25657 -0.20451 0.04659 0.06647 0.01624 0.01953 0.06157 0.03932 -0.25039 0.06692 -0.07013 0.00500 0.00179 0.00281 -0.00490 0.00268 -0.12574 0.00792 -0.00226 -0.00593 -0.00343 0.00493 0.00522 0.00240 -0.00668 0.01342 -0.00142 -0.00537 -0.03347 0.01801 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 1.2028 -1.2622 0.8750 1.9507 -131.0960 -132.2510 -123.2634 6.6620 -3.3614 6.5883 -2.2259 -3.3809 5.6067 6.6620 -3.3614 6.5883 -1.0838 21.3120 -15.4405 15.7971 -4.2803 -0.8550 -11.3168 16.8001 18.8025 -13.9392 -7365.4097 -2431.4495 -1142.8768 163.7194 7.5312 221.9570 36.3525 22.6720 -40.6956 -1664.5839 -1408.5143 -559.2777 -5.6199 -16.7092 36.4628 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:19,18,14,13,20,16,15,12,11,7,9,5,10,8,17,4,3,6,2,1/CRV:15.3,19.1/rA:54OO1CCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s3;s6s7;s4;s8;s10;s8;s10;s11;s12;s1s2;s15;s16;s17;s3;s4;s5;s5;s6;s7;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4214327 0.1693775 0.1444285 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= 257 257 258 258 258 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 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 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= 15639 LenP2D= 48023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.16D-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= 255 256 257 257 257 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -855.009939347945 -855.230643650174 -0.220704302229 -855.491625872017 -0.260982221843 -854.253614083803 1.238011788214 -855.454431580249 -1.200817496446 -855.609582391046 -0.155150810798 -855.609870901432 -0.000288510386 -855.610282460736 -0.000411559304 -855.610296071868 -0.000013611132 -855.610316483542 -0.000020411674 -855.610316910344 -0.000000426802 -855.610316812361 0.000000097983 -855.610316986415 -0.000000174054 -855.610317008129 -0.000000021714 -855.610317008530 -0.000000000402 -855.610317008549 -0.000000000019 -855.610317008512 0.000000000037 -855.610317009 17 8.517722814741e+02 -5.441879953266e+03 2.008483287348e+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. 4.73209243e-01 -4.96585429e-01 3.44233719e-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 0.011435775 -0.013475349 0.010569804 -0.037026731 0.035383369 -0.043513286 -0.001799838 -0.001249330 0.001706066 0.006570003 0.002553937 -0.001757624 0.002017787 -0.003161852 -0.001293071 -0.006220891 -0.004775850 -0.008112632 0.001073152 0.000177607 0.000333750 -0.000011300 0.002528625 -0.003800727 -0.001908647 0.010216125 -0.006645239 -0.002961479 -0.001105352 -0.005449881 0.001210491 0.004836505 0.003979244 0.000360349 0.002701433 -0.002983132 0.000695453 -0.000466603 0.005796486 0.004643959 -0.000987075 -0.000081038 -0.000863988 -0.001714363 0.000510536 0.000469676 -0.001249590 0.000278943 0.024250036 -0.019683979 0.032756543 -0.004820220 0.000473927 0.003041919 0.005365711 0.000204660 0.001765030 -0.000074607 0.013035773 0.015292413 0.000195222 0.002092723 0.002460771 -0.000090803 0.001753091 0.002246575 -0.000606520 0.000478488 -0.001052046 -0.001013054 0.000610019 -0.001850776 0.009558419 -0.000476827 -0.001384747 -0.001364446 -0.000670010 -0.001275173 0.000998461 -0.000194858 -0.002015127 -0.001292360 -0.003007797 -0.005004391 -0.000638318 -0.002534249 0.000253649 -0.001688667 -0.001755399 -0.000023132 -0.002474064 -0.000976890 0.003596489 -0.003221282 -0.001951432 0.003253646 -0.000062673 -0.003280302 -0.001200179 0.002576114 0.000651750 0.000865476 0.000442802 -0.002121224 0.001114342 0.003905523 -0.001838005 0.003459843 -0.000194325 -0.003596060 -0.007502760 -0.003142484 -0.001835769 0.003649012 0.005741297 -0.002536740 0.000923874 -0.001597637 -0.002311032 -0.007072214 -0.003796222 -0.002625896 0.004737006 0.001105116 0.001255963 -0.000233682 -0.001035157 0.000179275 -0.000326809 0.000153870 -0.000170539 0.000588080 -0.000876108 0.001068785 -0.001114232 0.000524146 0.005876210 -0.002781924 -0.000978289 -0.005167308 -0.004671621 -0.005426681 -0.000166215 0.004656883 0.006919450 0.000649844 0.001553606 -0.002906361 -0.004243608 0.004603139 -0.003021482 0.006416045 0.000055368 0.002433014 -0.001211165 -0.001380903 -0.000765503 -0.002869784 0.000030355 -0.000765690 0.000266295 -0.001552505 0.043513286 0.007383083 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -855.620373163177 -855.620620484180 -0.000247321002 -855.620940197291 -0.000319713111 -855.620917335464 0.000022861826 -855.620941297229 -0.000023961764 -855.620942593490 -0.000001296261 -855.620942641273 -0.000000047783 -855.620942643749 -0.000000002476 -855.620942643853 -0.000000000104 -855.620942643834 0.000000000018 -855.620942644 10 8.509902420863e+02 -5.383042092895e+03 1.979569971309e+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. (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 -18.796030 -18.753668 -10.025142 -9.948706 -9.905522 -9.900495 -9.894523 -9.893875 -9.892970 -9.892178 -9.885886 -9.885224 -9.884545 -9.882297 -9.881265 -9.880150 -9.878196 -9.876366 -9.876253 -9.876134 -0.997678 -0.921648 -0.763191 -0.732149 -0.716276 -0.691759 -0.684120 -0.674905 -0.646988 -0.643170 -0.603127 -0.601612 -0.564645 -0.560103 -0.536872 -0.520121 -0.516829 -0.498841 -0.480062 -0.460700 -0.443797 -0.424182 -0.419954 -0.410797 -0.407637 -0.398132 -0.393345 -0.383834 -0.380417 -0.376303 -0.372389 -0.364244 -0.359532 -0.356788 -0.351845 -0.344240 -0.340683 -0.333779 -0.331181 -0.324447 -0.316421 -0.314299 -0.313137 -0.310846 -0.301997 -0.297856 -0.292675 -0.286702 -0.283787 -0.281509 -0.274045 -0.273053 -0.267424 -0.264879 -0.257473 -0.251457 -0.241849 -0.239081 -0.221193 -0.039998 0.053331 0.084170 0.085880 0.089132 0.090917 0.093398 0.095996 0.101665 0.103553 0.113853 0.116751 0.119880 0.122747 0.126941 0.131320 0.136914 0.137717 0.140717 0.145042 0.149898 0.150555 0.154462 0.155172 0.159052 0.161190 0.165255 0.167941 0.176068 0.178759 0.180942 0.181065 0.183400 0.187636 0.191305 0.194970 0.196944 0.200660 0.203735 0.205565 0.211794 0.219223 0.220980 0.226344 0.228294 0.233861 0.236289 0.239685 0.247377 0.250181 0.252570 0.255714 0.261709 0.264301 0.270156 0.276581 0.281452 0.282600 0.286191 0.291876 0.302657 0.305097 0.306485 0.311920 0.324898 0.327601 0.335875 0.341936 0.344647 0.351474 0.357603 0.366126 0.371652 0.376639 0.381009 0.389882 0.400811 0.410571 0.416228 0.423298 0.433274 0.436794 0.446015 0.457482 0.458657 0.467507 0.472131 0.492692 0.495876 0.498812 0.505651 0.511143 0.516898 0.525659 0.541454 0.546087 0.552196 0.570627 0.571286 0.578092 0.592258 0.620885 0.629917 0.641426 0.670576 0.678951 0.705424 0.727197 0.751983 0.770991 0.776174 0.836753 0.843181 0.864124 0.869942 0.884019 0.891338 0.895820 0.899495 0.914003 0.924077 0.938997 0.956187 0.963987 0.984984 1.002947 1.015229 1.024425 1.037625 1.044931 1.047161 1.054557 1.061482 1.076773 1.078905 1.083351 1.088722 1.090263 1.096962 1.102297 1.113109 1.124068 1.127279 1.135726 1.142154 1.163453 1.174117 1.181891 1.186754 1.193386 1.199749 1.233177 1.240201 1.243119 1.264804 1.271096 1.282151 1.294429 1.329211 1.347510 1.377020 1.384475 1.437297 1.456055 1.480196 1.509507 1.623348 1.669509 1.788345 22.374729 22.452606 22.536140 22.549441 22.578853 22.601706 22.610171 22.634688 22.648820 22.653997 22.657094 22.683485 22.688467 22.689148 22.708497 22.713512 22.728324 22.746066 41.533335 41.536262 29.115665 29.117246 15.958295 15.958679 15.954950 15.957410 15.958800 15.958965 15.956483 15.958284 15.958565 15.958692 15.957176 15.957563 15.957623 15.956108 15.957661 15.956679 15.956537 15.957646 2.479620 2.799642 1.350436 1.321595 1.360942 1.437286 1.366690 1.432082 1.420100 1.469166 1.356538 1.376851 1.547036 1.386869 1.494940 1.275854 1.389428 1.256605 1.283643 1.415351 1.265278 1.153946 1.398063 0.908346 0.979332 1.404718 1.086646 1.070637 1.216957 1.059889 1.193345 1.121581 1.116462 1.173432 1.057519 1.184025 1.208769 1.187029 1.194552 1.283207 1.255955 1.202881 1.302292 1.338848 1.320438 1.230434 1.197273 1.369581 1.169524 1.430270 1.165050 1.257229 1.135006 1.350811 1.439889 1.642488 1.565053 1.757487 2.411179 2.260383 1.984594 1.120902 1.132657 1.104874 0.973880 1.014217 1.200605 1.224859 1.103526 1.041215 1.065426 1.024212 1.111077 1.206010 1.081175 1.130036 1.142421 1.190303 1.143481 1.132996 1.070051 1.169593 1.194915 1.240195 1.293082 1.111079 1.196135 1.136555 1.078780 1.101985 1.026371 1.267553 1.112088 1.159817 1.305534 1.236453 1.156401 1.416440 1.257788 1.543991 1.369423 1.463096 1.454196 1.408950 1.409907 1.528170 1.303129 1.344132 1.407968 1.406489 1.396971 1.389083 1.210509 1.383768 1.535787 1.458410 1.495268 1.365894 1.448232 1.643650 1.557572 1.488726 1.302249 1.453038 1.428762 1.677274 1.552786 1.648549 1.766389 1.438672 1.965830 2.112876 2.065449 1.651272 2.036556 1.791113 2.128299 2.313301 2.273596 2.417916 2.081626 1.955200 2.163202 2.333586 2.160561 1.860112 2.745769 2.210869 1.898062 2.504774 2.397223 2.223215 2.398536 2.024931 2.043489 2.062467 1.996385 2.154819 2.069487 2.036164 2.032484 2.046033 2.401932 2.116619 2.049472 2.016108 2.039420 2.226572 2.355816 2.043736 2.359586 2.762624 2.745744 2.853541 3.090278 2.992697 2.647540 2.818149 2.830820 2.938059 2.948239 3.061719 3.047613 3.004793 2.980479 3.025975 2.842165 2.889654 2.736606 2.794290 2.744948 2.671414 2.670757 2.692213 2.643112 2.681607 2.678518 2.732366 2.703072 2.632166 2.690394 2.794963 2.690869 2.760543 2.715764 2.904654 2.711792 2.703193 2.767399 2.742701 2.647709 2.666049 2.665069 2.695371 2.668147 2.731936 2.742367 2.818511 2.914363 2.878824 2.955142 2.942951 2.889165 2.984702 3.299065 3.164388 5.066762 5.084198 57.405878 57.420601 57.417259 57.415095 57.410492 57.406349 57.387515 57.403333 57.396397 57.397724 57.393226 57.380094 57.379010 57.385701 57.395604 57.389276 57.386518 57.386389 105.847790 105.844104 8.509902420863D+02 PT19323.200S Sat Jan 6 21:56:41 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 1.13233 0.85934 0.94292 0.90425 1.23281 1.07494 1.13846 0.43671 0.22617 0.33330 1.13244 0.85923 0.97236 0.83778 1.03975 1.21820 1.15527 0.32796 0.38811 0.29353 1.17432 0.81393 0.71757 0.62449 0.87736 0.85668 0.88707 -0.00073 0.04367 0.11460 1.17433 0.81402 0.71845 0.59581 0.86744 0.86751 0.87986 -0.02864 0.00984 0.09369 1.17423 0.81407 0.71617 0.68019 0.86204 0.92384 0.89370 0.08150 0.25928 0.15807 1.17446 0.81393 0.74163 0.61003 0.95333 0.85754 0.73024 0.15152 0.02453 -0.00388 1.17426 0.81417 0.72098 0.63736 0.87376 0.87848 0.91689 0.12701 0.11721 0.19761 1.17432 0.81404 0.71904 0.59358 0.86007 0.87369 0.88281 0.01162 -0.00188 0.08461 1.17425 0.81413 0.72004 0.65318 0.86264 0.92552 0.89058 0.05168 0.23570 0.18908 1.17433 0.81404 0.71969 0.60248 0.87417 0.86353 0.87475 0.04226 -0.00709 0.06737 1.17429 0.81414 0.72265 0.63492 0.86772 0.91774 0.87800 0.04991 0.20362 0.13972 1.17428 0.81417 0.72390 0.62636 0.87223 0.91273 0.88059 0.08454 0.19998 0.10767 1.17421 0.81425 0.72419 0.70982 0.92671 0.87777 0.92066 0.24186 0.15705 0.25148 1.17422 0.81424 0.72502 0.69872 0.92352 0.87802 0.92150 0.24267 0.15293 0.24633 1.17428 0.81425 0.72431 0.60261 0.86362 0.91651 0.88186 0.05007 0.19597 0.14801 1.17428 0.81423 0.72311 0.61088 0.87155 0.91097 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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 -0.281225 -0.224631 -0.108966 0.007685 -0.563087 -0.053313 -0.457740 -0.011893 -0.516784 -0.025542 -0.402715 -0.396464 -0.797996 -0.777154 -0.371483 -0.382805 0.289517 -0.715161 -0.713397 -0.781967 0.210599 0.185655 0.239937 0.218672 0.248534 0.206066 0.201331 0.217445 0.216459 0.238431 0.181071 0.200022 0.192028 0.198514 0.199524 0.228820 0.212877 0.218200 0.217192 0.216854 0.214639 0.196592 0.198045 0.199858 0.196020 0.217512 0.213812 0.217895 0.218869 0.214163 0.211938 0.247530 0.247862 0.242157 0.00000 -9.90049 -9.89452 -9.89387 -9.89297 -9.89218 -9.88589 -9.88522 -9.88455 -9.88230 -9.88127 -9.88015 -9.87820 -9.87637 -9.87625 -9.87613 -0.99768 -0.92165 -0.76319 -0.73215 -0.71628 -0.69176 -0.68412 -0.67490 -0.64699 -0.64317 -0.60313 -0.60161 -0.56464 -0.56010 -0.53687 -0.52012 -0.51683 -0.49884 -0.48006 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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 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 1.13242 0.85926 0.94869 0.91492 1.21384 1.06093 1.13614 0.42677 0.24630 0.35508 1.13253 0.85917 0.97516 0.85956 1.03554 1.20223 1.13874 0.32382 0.41173 0.31754 1.17434 0.81395 0.71787 0.62966 0.87182 0.85247 0.88801 -0.00247 0.03853 0.09521 1.17435 0.81403 0.71870 0.60318 0.86122 0.86475 0.87985 -0.02858 0.00771 0.08348 1.17425 0.81408 0.71593 0.68740 0.85506 0.92198 0.89332 0.08170 0.25603 0.16724 1.17449 0.81390 0.74185 0.62601 0.95746 0.84484 0.72599 0.13929 0.02407 0.01423 1.17428 0.81418 0.72085 0.64305 0.86894 0.87648 0.91711 0.12389 0.11513 0.20212 1.17434 0.81404 0.71893 0.60365 0.85139 0.87421 0.87997 0.02098 0.01112 0.08014 1.17427 0.81414 0.72128 0.65427 0.85938 0.92520 0.88428 0.05164 0.23594 0.17188 1.17436 0.81404 0.71945 0.61296 0.86855 0.85885 0.87405 0.04077 -0.00800 0.06744 1.17431 0.81417 0.72284 0.63696 0.85902 0.91741 0.87527 0.04952 0.19606 0.14777 1.17431 0.81419 0.72357 0.63078 0.86634 0.91140 0.87637 0.08202 0.20321 0.11310 1.17424 0.81428 0.72248 0.72365 0.92140 0.87270 0.91211 0.23883 0.16376 0.24742 1.17425 0.81428 0.72334 0.71035 0.91821 0.87091 0.91458 0.24814 0.15391 0.24303 1.17430 0.81426 0.72393 0.61037 0.85349 0.91730 0.87994 0.04913 0.20067 0.14967 1.17430 0.81425 0.72270 0.61772 0.86576 0.90950 0.87585 0.10722 0.18727 0.10475 1.17469 0.81405 0.81305 0.22074 0.75959 0.78441 0.87976 0.12237 0.07977 0.05112 1.17426 0.81435 0.72454 0.68728 0.87579 0.91675 0.90656 0.15564 0.23229 0.21217 1.17426 0.81435 0.72454 0.68673 0.91291 0.90727 0.87806 0.22301 0.21769 0.16165 1.17417 0.81433 0.72734 0.71359 0.93796 0.93040 0.87579 0.21943 0.20565 0.16425 0.51293 0.29403 0.51622 0.30769 0.51363 0.25262 0.51886 0.25818 0.51548 0.22669 0.51382 0.27503 0.51484 0.28960 0.51417 0.26995 0.51150 0.27989 0.51288 0.25281 0.51599 0.30590 0.51711 0.28329 0.51282 0.30198 0.51557 0.28712 0.51472 0.28810 0.51398 0.25628 0.51090 0.28201 0.51282 0.26897 0.51248 0.26856 0.51149 0.27703 0.51170 0.27811 0.51382 0.28989 0.51617 0.28548 0.51582 0.28031 0.51401 0.29417 0.51064 0.27505 0.51097 0.27965 0.51144 0.27362 0.51148 0.27284 0.51088 0.27875 0.51097 0.28059 0.50268 0.25189 0.50565 0.24829 0.50494 0.24962 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 -0.294358 -0.256025 -0.079392 0.021309 -0.567002 -0.062147 -0.456039 -0.028770 -0.492277 -0.022483 -0.393323 -0.395287 -0.790879 -0.770999 -0.373058 -0.379317 0.300470 -0.699657 -0.700472 -0.762907 0.193046 0.176085 0.233745 0.222966 0.257823 0.211147 0.195559 0.215875 0.208607 0.234316 0.178111 0.199609 0.185197 0.197310 0.197184 0.229734 0.207092 0.218213 0.218967 0.211485 0.210193 0.196291 0.198345 0.203866 0.191819 0.214309 0.209376 0.214939 0.215677 0.210364 0.208432 0.245431 0.246062 0.245440 0.00000 5.80469124e-01 -4.79416145e-01 2.83164339e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4754 -1.2186 0.7197 2.0444 -132.0794 -131.0200 -123.5235 7.3982 -3.6799 6.4348 -3.2051 -2.1457 5.3508 7.3982 -3.6799 6.4348 5.4164 23.7796 -19.9404 20.2564 -10.6672 0.2161 -9.8780 16.1049 19.2507 -14.7992 -7707.3597 -2550.3680 -1147.6814 212.5923 -19.6808 276.4366 51.3313 14.3327 -38.0860 -1761.2828 -1469.7581 -581.7680 -0.7910 -28.0081 47.2677 0 -855.6209426 4.121E-9 1.423E-5 -2.3829086,-1.5952808,3.9781894,5.5003483,-2.7359202,4.7841078 C01 [X(C18H34O2)] 0.5804691 -0.4794161 0.2831643 @ -0.000033732 0.000075029 0.000034409 0.000004671 0.000001259 0.000016497 0.000008975 0.000026794 0.000006913 0.000006560 0.000002520 0.000001976 -0.000000452 0.000010456 0.000000051 -0.000009548 -0.000066803 -0.000050098 -0.000000184 0.000002105 -0.000006337 -0.000017304 -0.000010841 -0.000001394 0.000016377 0.000022275 0.000002371 -0.000002326 -0.000007952 -0.000008483 -0.000000199 -0.000000502 0.000011478 -0.000004141 -0.000008104 0.000014321 -0.000007097 -0.000009886 -0.000003796 -0.000006516 0.000004704 0.000000134 0.000012148 0.000005970 -0.000007466 0.000008533 -0.000001513 -0.000000148 0.000044813 -0.000072990 0.000003135 -0.000006911 0.000001170 -0.000010029 -0.000004982 -0.000003075 0.000002243 -0.000053374 0.000018851 0.000004817 -0.000000459 0.000003652 -0.000000766 -0.000006147 0.000001750 -0.000002436 -0.000004521 -0.000004689 -0.000008147 -0.000003322 -0.000000316 0.000000214 -0.000001647 0.000015217 0.000019932 -0.000001508 0.000000871 0.000000481 0.000000564 -0.000001567 0.000007286 0.000001226 -0.000006171 0.000003768 0.000004712 0.000005222 -0.000002701 0.000004340 0.000001487 -0.000002574 0.000004989 0.000004408 -0.000000511 0.000006102 0.000005084 -0.000005263 -0.000001978 0.000001895 -0.000001766 0.000001757 -0.000008264 0.000000565 0.000002278 0.000000430 0.000000726 0.000002506 0.000004529 -0.000008607 -0.000002303 0.000003116 0.000006034 -0.000004814 -0.000000863 -0.000008307 -0.000006391 -0.000005544 -0.000010627 0.000002112 0.000002753 0.000002888 0.000007670 0.000002319 -0.000004683 -0.000004011 -0.000000513 -0.000002171 0.000001934 -0.000002616 -0.000000690 -0.000003887 0.000005459 0.000002514 -0.000000300 -0.000003839 0.000003260 0.000001023 -0.000000370 0.000001952 0.000000254 0.000004959 -0.000000320 0.000005096 0.000001534 -0.000005280 -0.000005144 -0.000004019 -0.000000973 0.000002066 -0.000003446 -0.000004250 0.000002279 -0.000007091 0.000005352 0.000018895 -0.000007872 0.000012025 0.000020112 0.000000732 -0.000014595 0.000001207 0.000002297 0.000007076 248.19139999999987 AuxInfo=1/0/N:19,18,14,13,20,16,15,12,11,7,9,5,10,8,17,4,3,6,2,1/CRV:15.3,19.1/rA:54OO1CCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s3;s6s7;s4;s8;s10;s8;s10;s11;s12;s1s2;s15;s16;s17;s3;s4;s5;s5;s6;s7;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000228334 EM64L-G09RevD.01 6-Jan-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:19,18,14,13,20,16,15,12,11,7,9,5,10,8,17,4,3,6,2,1/CRV:15.3,19.1/rA:54OO1CCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s3;s6s7;s4;s8;s10;s8;s10;s11;s12;s1s2;s15;s16;s17;s3;s4;s5;s5;s6;s7;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10026.inp" -scrdir="/scratch/" chk=000228334-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 000228334 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| 0.000313 0.000067 0.104241 0.023515 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.596794e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1696.8609572700 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:19,18,14,13,20,16,15,12,11,7,9,5,10,8,17,4,3,6,2,1/CRV:15.3,19.1/rA:54OO1CCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s4;s3;s6s7;s4;s8;s10;s8;s10;s11;s12;s1s2;s15;s16;s17;s3;s4;s5;s5;s6;s7;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4214326 0.1693775 0.1444285 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= 15639 LenP2D= 48023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.16D-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= 255 256 257 257 258 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -855.039029629458 -855.246832784017 -0.207803154559 -855.427589292498 -0.180756508480 -853.703771670624 1.723817621874 -855.413006004721 -1.709234334098 -855.618642058175 -0.205636053453 -855.619191591431 -0.000549533256 -855.620511512570 -0.001319921139 -855.620561015141 -0.000049502571 -855.620869818782 -0.000308803641 -855.620868322168 0.000001496614 -855.620870569632 -0.000002247464 -855.620870691834 -0.000000122202 -855.620870778153 -0.000000086320 -855.620870782600 -0.000000004447 -855.620870782754 -0.000000000154 -855.620870782760 -0.000000000006 -855.620870783 17 8.509904770814e+02 -5.383042457446e+03 1.979570152312e+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=659423053. 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= 1.77D+02 2.49D+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= 5.60D+01 1.66D+00. 162 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.11D-01 3.28D-02. 162 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 3.36D-05 4.85D-04. 61 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.48D-09 2.31D-06. 3 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 5.04D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 712 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.695 4.363 193.524 2.344 -3.036 175.623 311.902 15.726 311.700 13.689 -0.308 305.682 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6056.500S Sat Jan 6 22:22:03 2018 -18.79602 -18.75367 -10.02514 -9.94871 -9.90552 -9.90049 -9.89452 -9.89387 -9.89297 -9.89218 -9.88588 -9.88522 -9.88454 -9.88229 -9.88126 -9.88015 -9.87819 -9.87637 -9.87625 -9.87613 -0.99767 -0.92165 -0.76319 -0.73215 -0.71627 -0.69176 -0.68412 -0.67490 -0.64699 -0.64317 -0.60313 -0.60161 -0.56464 -0.56010 -0.53687 -0.52012 -0.51683 -0.49884 -0.48006 -0.46070 -0.44379 -0.42418 -0.41995 -0.41080 -0.40763 -0.39813 -0.39334 -0.38383 -0.38041 -0.37630 -0.37239 -0.36424 -0.35953 -0.35679 -0.35184 -0.34424 -0.34068 -0.33378 -0.33118 -0.32445 -0.31642 -0.31430 -0.31314 -0.31085 -0.30200 -0.29786 -0.29268 -0.28670 -0.28379 -0.28151 -0.27405 -0.27305 -0.26742 -0.26488 -0.25747 -0.25146 -0.24185 -0.23908 -0.22119 -0.04000 0.05333 0.08417 0.08588 0.08913 0.09092 0.09339 0.09599 0.10166 0.10355 0.11385 0.11675 0.11988 0.12275 0.12694 0.13132 0.13692 0.13772 0.14072 0.14504 0.14990 0.15056 0.15447 0.15518 0.15906 0.16120 0.16526 0.16794 0.17607 0.17876 0.18095 0.18107 0.18340 0.18764 0.19131 0.19497 0.19695 0.20066 0.20374 0.20557 0.21179 0.21922 0.22098 0.22634 0.22829 0.23386 0.23629 0.23969 0.24738 0.25018 0.25257 0.25572 0.26171 0.26433 0.27015 0.27659 0.28145 0.28260 0.28619 0.29188 0.30266 0.30510 0.30649 0.31191 0.32490 0.32760 0.33587 0.34194 0.34465 0.35148 0.35762 0.36613 0.37166 0.37664 0.38102 0.38988 0.40081 0.41057 0.41623 0.42328 0.43327 0.43680 0.44602 0.45748 0.45865 0.46752 0.47213 0.49270 0.49588 0.49881 0.50565 0.51113 0.51689 0.52566 0.54145 0.54607 0.55220 0.57064 0.57128 0.57809 0.59225 0.62090 0.62992 0.64142 0.67059 0.67897 0.70543 0.72718 0.75198 0.77100 0.77616 0.83675 0.84317 0.86412 0.86995 0.88402 0.89135 0.89581 0.89950 0.91400 0.92408 0.93899 0.95619 0.96399 0.98499 1.00294 1.01523 1.02443 1.03762 1.04494 1.04716 1.05455 1.06148 1.07678 1.07891 1.08335 1.08872 1.09026 1.09696 1.10230 1.11311 1.12407 1.12727 1.13572 1.14215 1.16346 1.17412 1.18189 1.18676 1.19339 1.19975 1.23318 1.24020 1.24312 1.26481 1.27109 1.28215 1.29444 1.32922 1.34751 1.37702 1.38447 1.43730 1.45606 1.48020 1.50951 1.62337 1.66949 1.78833 22.37473 22.45261 22.53614 22.54945 22.57885 22.60171 22.61017 22.63469 22.64882 22.65400 22.65710 22.68349 22.68847 22.68915 22.70850 22.71352 22.72833 22.74607 41.53333 41.53627 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 -0.294300 -0.255982 -0.078979 0.020953 -0.566933 -0.062703 -0.455909 -0.028747 -0.492127 -0.022233 -0.393298 -0.395406 -0.790901 -0.770973 -0.373064 -0.379266 0.300426 -0.699625 -0.700507 -0.762791 0.192977 0.176153 0.233741 0.222946 0.258002 0.211102 0.195533 0.215838 0.208590 0.234305 0.178093 0.199596 0.185181 0.197302 0.197209 0.229724 0.207093 0.218217 0.218931 0.211474 0.210187 0.196289 0.198343 0.203843 0.191799 0.214299 0.209363 0.214931 0.215682 0.210366 0.208431 0.245400 0.246011 0.245411 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 -0.294300 -0.255982 0.113998 0.197107 -0.110247 0.195299 -0.049274 0.187091 -0.049232 0.155859 -0.008520 -0.000895 -0.135868 -0.130380 0.021568 0.016376 0.300426 -0.061031 -0.066027 -0.025969 0.00000 -6.12347556e-01 -4.12955600e-01 -3.18806326e-01 2.26694985e+02 4.36281837e+00 1.93523522e+02 2.34413523e+00 -3.03574911e+00 1.75623465e+02 -13.2316 -8.1326 -0.0005 0.0003 0.0007 4.9150 7.5075 21.9994 29.0938 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.4732 21.5047 29.0464 32.4906 40.9918 46.4848 50.4555 66.6035 77.5388 87.9100 110.8996 112.8868 129.5869 160.5971 182.2348 189.0547 201.8327 216.3146 218.8066 232.4418 237.0334 257.1636 269.9026 312.3114 317.6598 329.0335 350.3220 367.0602 381.7433 426.8231 437.2129 457.9932 470.8156 503.7197 546.2236 564.1722 579.0540 606.2978 654.4935 732.9230 734.0308 775.2612 807.8495 825.2669 838.7333 850.6820 859.1443 870.9764 884.6589 894.8798 908.8107 919.2227 933.7851 941.9211 965.1526 978.6966 985.8851 992.2562 997.1361 1017.2260 1041.5513 1042.4682 1049.3455 1061.9281 1079.3973 1086.8578 1089.5473 1091.9762 1101.1997 1124.0530 1137.3359 1152.4690 1160.1805 1174.7368 1176.0422 1202.3681 1209.8479 1219.0024 1235.1471 1244.3962 1253.8601 1257.0724 1278.1612 1281.2213 1286.3749 1293.0838 1302.4293 1307.2831 1308.1623 1319.5947 1321.5161 1329.9840 1336.6461 1339.5043 1348.3111 1348.6717 1359.8221 1362.3276 1370.3422 1382.3218 1383.8867 1384.8942 1389.1400 1389.3240 1454.4313 1455.3469 1456.5036 1456.9407 1459.8100 1461.0759 1467.7606 1472.1937 1472.5448 1473.8286 1476.9551 1477.3913 1478.8881 1484.2497 1485.3385 1487.3415 1492.9222 1638.4150 2914.1479 2927.0053 2932.8283 2949.8496 2957.4174 2966.9150 2968.5126 2970.8818 2970.9583 2972.1929 2972.2702 2974.1336 2976.1470 2978.6262 2989.4319 3002.3189 3004.1858 3005.3581 3029.7439 3031.4948 3033.6032 3046.1156 3047.7722 3053.9753 3061.9771 3065.7742 3067.5762 3068.0785 3069.5417 3071.3989 3072.7759 3081.3350 3097.9378 3137.6426 2.6610 3.0501 2.5777 5.4199 1.8072 2.4582 1.0360 2.8736 3.1073 2.6799 2.7381 2.7356 2.4310 2.9831 2.8560 4.4081 1.4540 1.8715 1.3450 1.1882 1.1578 2.6277 2.6334 2.6810 2.7501 2.3889 2.5074 2.7293 2.4657 2.6214 2.8648 2.4309 2.3195 3.1589 2.6825 3.5440 3.2367 3.7085 3.2882 1.1279 1.1227 1.9757 2.4166 2.6049 1.7333 1.3426 1.6656 2.0606 2.7679 1.8697 2.0956 2.1331 2.3996 2.0316 1.8857 1.5904 1.3124 1.4028 1.7487 2.0514 2.5301 1.6560 2.3468 2.1658 1.9590 2.1260 1.6881 1.8127 1.8587 1.8359 2.4579 2.1081 1.9866 2.1061 2.1213 2.6623 1.5002 1.3997 1.4055 1.3974 1.3369 1.2626 1.2424 1.2026 1.1653 1.1402 1.2646 1.3282 1.3936 1.3551 1.3787 1.4351 1.3964 1.5617 1.5226 1.4934 1.4864 1.4655 1.4126 1.2426 1.2087 1.2162 1.2170 1.2138 1.0618 1.0800 1.0748 1.0655 1.0723 1.0750 1.0862 1.0685 1.0666 1.0570 1.0453 1.0458 1.0532 1.0567 1.0677 1.0640 1.0561 9.5613 1.0816 1.0806 1.0829 1.0643 1.0587 1.0657 1.0587 1.0368 1.0390 1.0431 1.0415 1.0597 1.0636 1.0636 1.0606 1.0975 1.0382 1.0956 1.1026 1.1010 1.0992 1.0884 1.0973 1.1009 1.0989 1.0958 1.1005 1.1004 1.0993 1.0995 1.0978 1.0982 1.0940 1.1024 0.0000 0.0008 0.0013 0.0034 0.0018 0.0031 0.0016 0.0075 0.0110 0.0122 0.0198 0.0205 0.0241 0.0453 0.0559 0.0928 0.0349 0.0516 0.0379 0.0378 0.0383 0.1024 0.1130 0.1541 0.1635 0.1524 0.1813 0.2167 0.2117 0.2814 0.3226 0.3004 0.3029 0.4722 0.4715 0.6646 0.6394 0.8032 0.8299 0.3570 0.3564 0.6996 0.9292 1.0453 0.7184 0.5724 0.7244 0.9210 1.2763 0.8821 1.0198 1.0620 1.2328 1.0620 1.0350 0.8976 0.7516 0.8137 1.0244 1.2506 1.6171 1.0603 1.5225 1.4390 1.3447 1.4796 1.1807 1.2735 1.3280 1.3667 1.8733 1.6497 1.5754 1.7124 1.7286 2.2677 1.2938 1.2254 1.2634 1.2749 1.2383 1.1756 1.1959 1.1631 1.1361 1.1233 1.2639 1.3374 1.4051 1.3903 1.4186 1.4957 1.4699 1.6509 1.6308 1.6005 1.6194 1.6026 1.5629 1.3989 1.3638 1.3743 1.3837 1.3804 1.3234 1.3478 1.3433 1.3325 1.3464 1.3521 1.3787 1.3645 1.3627 1.3527 1.3434 1.3449 1.3571 1.3716 1.3879 1.3868 1.3868 15.1221 5.4119 5.4545 5.4881 5.4566 5.4559 5.5272 5.4965 5.3917 5.4031 5.4292 5.4213 5.5227 5.5505 5.5600 5.5843 5.8284 5.5208 5.8304 5.9632 5.9617 5.9601 5.9502 6.0052 6.0499 6.0702 6.0681 6.1014 6.1029 6.1026 6.1113 6.1074 6.1433 6.1860 6.3944 0.0243 0.1843 0.2417 1.5299 0.0281 0.5651 0.3198 1.5174 0.4479 0.3002 0.6065 0.1110 0.6910 0.3950 0.0530 5.4681 0.8548 1.8353 0.5293 0.1451 0.0639 0.2546 0.0296 1.8603 0.3594 0.5642 1.7704 0.9728 0.3027 2.5561 0.2367 2.8804 0.3148 3.8668 0.5593 1.9421 4.5968 3.4159 3.6263 7.2499 7.4201 0.7836 7.3071 8.6169 1.1842 1.9518 2.9804 2.6259 9.1378 8.2827 22.5391 23.9374 15.3400 20.6442 11.0367 41.1392 4.6370 11.6233 36.4446 1.6154 1.2977 10.3472 5.8724 4.1937 1.6310 1.5471 3.8343 0.4985 2.6842 6.6555 12.3265 13.3915 23.4083 13.0521 10.6094 278.1668 59.4684 10.1612 0.3447 2.3999 2.6829 3.5326 3.5629 0.3398 1.0647 0.5694 4.8650 0.1926 3.2770 0.4546 1.3808 1.7188 4.3013 4.2641 1.9255 3.1907 3.2411 12.2705 1.8322 58.8152 4.6915 24.5621 15.5892 13.0928 27.5805 1.1784 7.0971 24.1172 2.8623 2.2634 3.1370 1.7000 0.8733 6.0460 14.0287 6.4434 9.3299 8.6621 4.5624 18.0259 20.8503 185.0690 24.1324 15.6478 31.5097 10.3467 10.3759 3.2743 69.0119 44.4156 53.3293 14.4581 27.0064 22.2744 63.3308 33.7868 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