Gaussian 09 GINC-KIMIK2020 CBGUSER 000194569 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.2087999999998 0 1 AuxInfo=1/0/N:22,20,21,16,17,10,18,19,7,11,8,14,15,12,6,13,4,9,5,3,2,1/E:(2,3)(4,5)(7,8)(12,13)/CRV:1.3,2.3,3.3,7.3,8.3,16.3/rA:51OONCCCCCCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s2s6;s7;s9s10;s3s8;s5;s3;s3;s14;s15s16;s13;s13;s18;s19;s20s21;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s1;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5296.inp" -scrdir="/scratch/" chk=000194569.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 000194569 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 5 45 9 46 12 14 15 5 6 7 23 8 13 9 24 25 10 26 27 12 28 29 11 30 11 31 32 33 34 35 36 18 19 16 37 38 17 39 40 17 41 42 43 44 20 47 21 48 22 49 22 50 51 1.4529 0.9764 1.4358 0.9745 1.4983 1.5021 1.5017 1.5615 1.5378 1.5391 1.1193 1.5427 1.5208 1.5352 1.1067 1.1089 1.5362 1.1081 1.1053 1.5384 1.1056 1.1099 1.5382 1.1137 1.5324 1.1073 1.1066 1.1061 1.1059 1.1103 1.1148 1.4025 1.4033 1.5451 1.1111 1.1044 1.5457 1.1037 1.1108 1.5396 1.1024 1.1014 1.1014 1.1022 1.3979 1.0884 1.3969 1.0937 1.3981 1.0883 1.3985 1.0887 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 12 12 14 5 5 5 6 6 7 1 1 1 4 4 8 4 4 4 9 9 24 4 4 4 10 10 26 5 5 5 12 12 28 2 2 2 6 6 11 7 7 7 11 11 31 9 9 9 10 10 33 3 3 3 8 8 35 5 5 18 3 3 3 16 16 37 3 3 3 17 17 39 14 14 14 17 17 41 15 15 15 16 16 43 13 13 20 13 13 21 18 18 22 19 19 22 20 20 21 1 2 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 45 46 14 15 15 6 7 23 7 23 23 4 8 13 8 13 13 9 24 25 24 25 25 10 26 27 26 27 27 12 28 29 28 29 29 6 11 30 11 30 30 11 31 32 31 32 32 10 33 34 33 34 34 8 35 36 35 36 36 18 19 19 16 37 38 37 38 38 17 39 40 39 40 40 17 41 42 41 42 42 16 43 44 43 44 44 20 47 47 21 48 48 22 49 49 22 50 50 21 51 51 110.7701 111.5249 111.9013 112.467 104.8995 110.5821 112.9558 106.878 109.9919 107.9964 108.2432 106.4241 108.114 104.2052 111.088 113.2409 113.1716 110.3449 110.2935 110.1247 110.3668 110.3215 105.2817 110.767 109.8923 110.5105 109.4307 109.7043 106.4372 111.5581 110.4611 110.0933 110.4118 109.0848 105.0235 110.0232 109.6902 101.6245 111.7923 111.7583 111.488 111.4618 110.0076 109.7287 109.8721 109.7381 105.8799 110.5105 109.6041 110.0276 110.7089 110.195 105.6878 108.6547 113.5634 108.9992 110.3937 109.0059 106.1187 120.8056 119.7974 119.3965 108.2869 106.4219 112.1819 110.6831 112.215 106.9067 108.3149 112.1143 106.5177 112.0827 110.6378 107.039 105.7813 111.0497 111.121 110.9799 111.5403 106.4545 105.8288 111.09 111.0887 111.495 110.9573 106.4655 120.1724 120.3578 119.469 120.2785 119.3534 120.3647 120.2447 119.7997 119.9554 120.1581 119.8146 120.0273 119.7478 120.1288 120.1232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D156 D157 D158 D159 D160 D161 D162 45 45 45 46 46 46 14 14 14 15 15 15 12 12 12 15 15 15 12 12 12 14 14 14 6 6 6 7 7 7 23 23 23 5 5 5 7 7 7 23 23 23 5 5 5 6 6 6 23 23 23 1 1 1 4 4 4 13 13 13 1 1 4 4 8 8 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 2 2 2 6 6 6 30 30 30 7 7 7 31 31 31 32 32 32 5 5 19 19 5 5 18 18 3 3 3 37 37 37 38 38 38 3 3 3 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 13 13 47 47 13 13 48 48 18 18 49 49 19 19 50 50 1 1 1 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 5 5 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 18 18 18 18 19 19 19 19 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 8 13 6 11 30 8 35 36 8 35 36 16 37 38 16 37 38 17 39 40 17 39 40 1 8 13 1 8 13 1 8 13 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 12 28 29 12 28 29 12 28 29 18 19 18 19 18 19 2 11 30 2 11 30 2 11 30 11 31 32 11 31 32 11 31 32 3 35 36 3 35 36 3 35 36 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 20 47 20 47 21 48 21 48 17 41 42 17 41 42 17 41 42 16 43 44 16 43 44 16 43 44 15 43 44 15 43 44 15 43 44 22 49 22 49 22 50 22 50 21 51 21 51 20 51 20 51 -72.2258 47.1868 167.8418 -58.4186 64.954 -176.9585 161.4881 -75.2487 42.8179 -80.7279 42.5353 160.6019 96.358 -144.6162 -28.0275 -25.8622 93.1636 -150.2477 -96.2874 27.9037 144.6735 25.5641 149.7552 -93.475 -54.4128 -171.8692 59.4794 -178.1691 64.3745 -64.2769 62.8976 -54.5588 176.7899 176.8945 -60.9063 54.8651 -57.6589 64.5404 -179.6882 60.2745 -177.5262 -61.7549 -178.1014 60.8631 -56.308 57.8178 -63.2176 179.6113 -59.9627 179.0018 61.8307 56.6292 179.8358 -64.6274 173.0519 -63.7415 51.7953 -58.2596 64.947 -179.5162 -161.5245 18.749 83.2534 -96.4732 -44.3178 135.9557 179.0145 56.8795 -68.8768 56.8584 -65.2767 168.9671 -59.0723 178.7927 53.0364 -56.829 65.302 -178.5983 64.4791 -173.3899 -57.2902 -179.0942 -56.9632 59.1364 -162.147 72.7075 -43.4811 74.6183 -50.5272 -166.7157 -40.3059 -165.4514 78.36 -177.482 60.2403 -55.5665 -55.1561 -177.4339 66.7593 70.7485 -51.5293 -167.336 54.8776 176.5052 -66.9392 -67.3316 54.296 170.8516 176.6415 -61.7309 54.8246 -179.2255 1.0999 0.5021 -179.1725 179.4107 -1.2497 -0.3197 179.0199 16.325 -104.1682 137.5356 -99.9716 139.5352 21.239 140.6907 20.1975 -98.0987 -15.5766 -136.7445 104.9402 -139.7865 99.0456 -19.2697 100.8266 -20.3413 -138.6566 -0.4475 120.458 -121.0499 120.0911 -119.0033 -0.5112 -121.3864 -0.4809 118.0112 -0.2857 179.8455 179.3918 -0.477 -0.0808 179.842 -179.4136 0.5091 -0.1175 -179.9606 179.7511 -0.092 0.3004 -179.8565 -179.6222 0.2209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 18145 NPrTT= 90649 LenC2= 15958 LenP2D= 49769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 8.28D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00162 0.00259 0.00457 0.00469 0.00490 0.00506 0.00533 0.00601 0.00764 0.00783 0.01218 0.01603 0.01849 0.01880 0.02064 0.02092 0.02106 0.02113 0.02115 0.02115 0.02121 0.02205 0.02237 0.02273 0.03416 0.03718 0.03775 0.03945 0.04010 0.04147 0.04169 0.04476 0.04683 0.04727 0.04788 0.04857 0.04914 0.05024 0.05180 0.05390 0.05456 0.05513 0.05604 0.05625 0.05830 0.06044 0.06107 0.06328 0.06550 0.06854 0.06944 0.06975 0.07591 0.07983 0.08082 0.08119 0.08176 0.08397 0.08433 0.08531 0.08714 0.08886 0.09095 0.09361 0.09443 0.09576 0.11649 0.12058 0.12468 0.13648 0.14230 0.14435 0.15013 0.15969 0.15986 0.16001 0.16002 0.16014 0.16060 0.16205 0.17065 0.18244 0.18413 0.18669 0.20516 0.20779 0.21398 0.22001 0.22047 0.22284 0.23058 0.23825 0.26041 0.26207 0.26984 0.27303 0.27570 0.27855 0.28241 0.28333 0.28805 0.28914 0.29057 0.29305 0.30714 0.30992 0.31483 0.31707 0.31825 0.32204 0.32239 0.32483 0.32505 0.32620 0.32733 0.32805 0.32892 0.32912 0.32938 0.32963 0.32989 0.33042 0.33116 0.33248 0.33282 0.33378 0.33421 0.33509 0.33522 0.33717 0.34166 0.34840 0.34977 0.35014 0.35079 0.35104 0.38594 0.40029 0.41732 0.41942 0.45434 0.45700 0.46037 0.46305 0.51671 0.52332 RFO step: Lambda=-5.33581357D-08. 1 2 3 0.00140800 0.00000140 0.00000000 0.00000090 0.00000036 0.00000036 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 2.81848 1.87353 2.79345 1.87458 2.82045 2.81874 2.82379 2.98542 2.93171 2.93199 2.11056 2.93780 2.90294 2.91315 2.09845 2.08686 2.92651 2.09406 2.09031 2.91452 2.08898 2.09611 2.91332 2.09130 2.92459 2.09746 2.09153 2.08943 2.10025 2.10739 2.08704 2.68269 2.67974 2.96098 2.09347 2.08450 2.97338 2.08520 2.09150 2.95679 2.08753 2.08676 2.08707 2.08685 2.66923 2.07035 2.67014 2.06506 2.67165 2.07133 2.67146 2.07141 2.07092 1.87378 1.88588 1.98294 1.97922 1.79330 1.95578 2.01595 1.83147 1.91303 1.87746 1.86096 1.86861 1.88314 1.84185 1.93364 1.96338 1.96637 1.94618 1.90441 1.92790 1.90056 1.91093 1.87216 1.93965 1.90584 1.93485 1.90373 1.90426 1.87412 1.98764 1.92099 1.90321 1.90914 1.88661 1.85095 1.94343 1.94927 1.79582 1.94289 1.91585 1.91096 1.95020 1.90697 1.91776 1.90655 1.91983 1.86026 1.93297 1.91172 1.89902 1.93791 1.90880 1.87202 1.93249 1.97046 1.88676 1.91197 1.89617 1.86323 2.11040 2.10606 2.06660 1.85990 1.89071 1.93234 1.91320 1.98266 1.88335 1.86655 1.93464 1.89545 1.97071 1.91711 1.87850 1.81241 1.92725 1.95294 1.93129 1.96208 1.87846 1.82166 1.93765 1.94019 1.95433 1.93628 1.87492 2.11052 2.09766 2.07492 2.10729 2.06906 2.10668 2.09857 2.08865 2.09595 2.10211 2.08695 2.09412 2.08125 2.10010 2.10182 -1.01490 1.06715 -3.11005 -1.04376 1.14027 -3.09485 2.81805 -1.31419 0.74288 -1.42576 0.72518 2.78226 1.45566 -2.77022 -0.70831 -0.68953 1.36778 -2.85351 -1.50784 0.64716 2.70737 0.63985 2.79485 -1.42812 -1.01307 -3.06226 1.00248 3.06267 1.01348 -1.20497 1.01912 -1.03007 3.03466 3.02542 -1.15766 0.89631 -0.99565 1.10445 -3.12476 1.02118 3.12128 -1.10793 -3.07175 1.11057 -0.95079 0.98247 -1.11839 3.10343 -1.04483 3.13749 1.07613 0.96319 3.11419 -1.14536 3.00346 -1.12872 0.89490 -1.06292 1.08808 3.11171 -2.86382 0.29545 1.38774 -1.73618 -0.81315 2.34612 -3.10080 0.99479 -1.12385 1.08002 -1.10757 3.05697 -0.96193 3.13367 1.01502 -0.97679 1.13509 -3.11290 1.12532 -3.04598 -1.01078 -3.11553 -1.00364 1.03155 -3.06403 1.03477 -0.99456 1.06171 -1.12267 3.13118 -0.94623 -3.13061 1.12324 3.13853 0.99529 -1.04606 -0.96033 -3.10356 1.13827 1.16117 -0.98207 -3.02342 0.95524 3.08320 -1.13752 -1.15690 0.97107 3.03354 3.09016 -1.06507 0.99740 -3.11773 0.03744 0.00658 -3.12143 3.12127 -0.03889 -0.00309 3.11994 0.46989 -1.60089 2.59030 -1.57253 2.63987 0.54788 2.60241 0.53163 -1.56036 -0.34669 -2.45534 1.74178 -2.47924 1.69529 -0.39078 1.70713 -0.40153 -2.48760 -0.07152 2.02598 -2.16261 1.99648 -2.18920 -0.09461 -2.18582 -0.08831 2.00628 -0.00387 -3.13936 3.12431 -0.01118 -0.00314 3.13578 -3.12576 0.01315 -0.00243 -3.13765 3.13304 -0.00219 0.00590 3.14112 -3.13300 0.00222 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00009 -0.00009 0.00015 -0.00013 0.00007 0.00000 0.00001 0.00006 -0.00004 0.00004 0.00006 -0.00007 -0.00005 0.00009 0.00015 0.00004 -0.00038 0.00027 -0.00018 0.00005 -0.00006 -0.00004 0.00005 -0.00005 0.00004 0.00009 -0.00002 0.00000 -0.00003 -0.00001 -0.00004 0.00008 -0.00003 0.00001 -0.00010 0.00008 -0.00005 -0.00006 0.00012 0.00002 -0.00010 0.00024 -0.00021 0.00004 -0.00002 -0.00001 -0.00023 0.00007 0.00005 -0.00003 0.00006 0.00008 0.00018 0.00000 0.00007 -0.00014 -0.00016 0.00006 -0.00012 -0.00015 -0.00003 0.00000 0.00022 0.00006 0.00005 -0.00039 0.00023 -0.00007 0.00017 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00247 -0.00248 -0.00242 -0.00031 -0.00025 -0.00025 -0.00093 -0.00102 -0.00120 -0.00092 -0.00101 -0.00119 -0.00068 -0.00079 -0.00062 -0.00069 -0.00081 -0.00064 -0.00100 -0.00106 -0.00095 -0.00105 -0.00111 -0.00100 0.00118 0.00121 0.00108 0.00116 0.00118 0.00105 0.00099 0.00102 0.00089 -0.00001 0.00011 0.00014 -0.00007 0.00006 0.00009 0.00005 0.00018 0.00021 -0.00007 -0.00015 -0.00008 -0.00008 -0.00016 -0.00010 0.00002 -0.00006 0.00000 0.00058 0.00026 0.00014 0.00053 0.00021 0.00009 0.00061 0.00029 0.00018 0.00001 0.00005 0.00010 0.00014 0.00001 0.00005 0.00004 0.00005 -0.00001 -0.00013 -0.00012 -0.00018 -0.00019 -0.00018 -0.00024 0.00032 0.00032 0.00026 0.00034 0.00034 0.00028 0.00027 0.00027 0.00022 -0.00181 -0.00185 -0.00167 -0.00177 -0.00182 -0.00164 -0.00150 -0.00155 -0.00137 0.00004 0.00013 0.00020 0.00010 0.00019 0.00026 0.00010 0.00019 0.00027 -0.00031 -0.00036 -0.00044 -0.00032 -0.00037 -0.00044 -0.00026 -0.00030 -0.00038 0.00000 -0.00009 -0.00004 -0.00013 -0.00001 -0.00007 0.00003 -0.00003 0.00213 0.00226 0.00230 0.00218 0.00232 0.00235 0.00206 0.00219 0.00223 0.00234 0.00261 0.00269 0.00231 0.00257 0.00266 0.00244 0.00270 0.00279 -0.00262 -0.00310 -0.00301 -0.00286 -0.00334 -0.00324 -0.00263 -0.00310 -0.00301 0.00000 0.00001 0.00009 0.00010 0.00001 -0.00001 0.00007 0.00006 0.00003 0.00004 0.00003 0.00003 -0.00004 -0.00004 -0.00003 -0.00003 2.81851 1.87349 2.79349 1.87452 2.82054 2.81875 2.82386 2.98551 2.93175 2.93199 2.11050 2.93776 2.90292 2.91316 2.09841 2.08688 2.92650 2.09404 2.09034 2.91453 2.08898 2.09611 2.91329 2.09129 2.92459 2.09746 2.09154 2.08945 2.10023 2.10737 2.08705 2.68272 2.67975 2.96091 2.09351 2.08446 2.97367 2.08516 2.09152 2.95669 2.08756 2.08674 2.08706 2.08683 2.66925 2.07035 2.67016 2.06505 2.67166 2.07133 2.67147 2.07142 2.07093 1.87380 1.88593 1.98287 1.97925 1.79333 1.95581 2.01585 1.83149 1.91309 1.87728 1.86112 1.86857 1.88314 1.84178 1.93364 1.96338 1.96646 1.94608 1.90456 1.92777 1.90063 1.91093 1.87217 1.93970 1.90580 1.93490 1.90379 1.90420 1.87406 1.98773 1.92114 1.90325 1.90876 1.88688 1.85077 1.94348 1.94920 1.79578 1.94294 1.91580 1.91100 1.95029 1.90695 1.91776 1.90652 1.91982 1.86023 1.93305 1.91170 1.89903 1.93781 1.90889 1.87197 1.93244 1.97058 1.88678 1.91187 1.89640 1.86302 2.11043 2.10604 2.06658 1.85967 1.89078 1.93239 1.91317 1.98272 1.88343 1.86672 1.93464 1.89552 1.97057 1.91695 1.87855 1.81229 1.92710 1.95292 1.93129 1.96229 1.87852 1.82171 1.93726 1.94042 1.95426 1.93645 1.87493 2.11054 2.09765 2.07492 2.10730 2.06908 2.10665 2.09856 2.08866 2.09594 2.10211 2.08696 2.09411 2.08125 2.10010 2.10181 -1.01736 1.06466 -3.11246 -1.04408 1.14002 -3.09511 2.81712 -1.31521 0.74169 -1.42668 0.72418 2.78107 1.45498 -2.77101 -0.70894 -0.69023 1.36696 -2.85415 -1.50884 0.64611 2.70643 0.63879 2.79374 -1.42912 -1.01188 -3.06105 1.00356 3.06382 1.01466 -1.20392 1.02011 -1.02905 3.03556 3.02540 -1.15755 0.89645 -0.99572 1.10451 -3.12467 1.02123 3.12146 -1.10772 -3.07181 1.11042 -0.95087 0.98239 -1.11856 3.10333 -1.04482 3.13742 1.07613 0.96377 3.11445 -1.14522 3.00399 -1.12851 0.89500 -1.06231 1.08837 3.11188 -2.86381 0.29550 1.38784 -1.73604 -0.81313 2.34617 -3.10076 0.99484 -1.12386 1.07989 -1.10770 3.05679 -0.96211 3.13348 1.01478 -0.97648 1.13542 -3.11264 1.12566 -3.04564 -1.01050 -3.11526 -1.00337 1.03177 -3.06584 1.03292 -0.99624 1.05994 -1.12448 3.12955 -0.94773 -3.13215 1.12187 3.13856 0.99542 -1.04586 -0.96023 -3.10337 1.13854 1.16127 -0.98187 -3.02315 0.95492 3.08284 -1.13795 -1.15722 0.97070 3.03309 3.08990 -1.06537 0.99703 -3.11773 0.03735 0.00654 -3.12156 3.12126 -0.03896 -0.00306 3.11991 0.47202 -1.59863 2.59260 -1.57035 2.64219 0.55023 2.60447 0.53383 -1.55813 -0.34434 -2.45274 1.74447 -2.47693 1.69786 -0.38812 1.70957 -0.39883 -2.48481 -0.07414 2.02288 -2.16562 1.99362 -2.19254 -0.09786 -2.18844 -0.09142 2.00326 -0.00387 -3.13935 3.12441 -0.01108 -0.00313 3.13577 -3.12569 0.01321 -0.00240 -3.13762 3.13306 -0.00216 0.00586 3.14108 -3.13303 0.00219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.007225 0.001408 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.996700e-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 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 5 45 9 46 12 14 15 5 6 7 23 8 13 9 24 25 10 26 27 12 28 29 11 30 11 31 32 33 34 35 36 18 19 16 37 38 17 39 40 17 41 42 43 44 20 47 21 48 22 49 22 50 51 1.4915 0.9914 1.4782 0.992 1.4925 1.4916 1.4943 1.5798 1.5514 1.5515 1.1169 1.5546 1.5362 1.5416 1.1105 1.1043 1.5486 1.1081 1.1061 1.5423 1.1054 1.1092 1.5417 1.1067 1.5476 1.1099 1.1068 1.1057 1.1114 1.1152 1.1044 1.4196 1.4181 1.5669 1.1078 1.1031 1.5734 1.1034 1.1068 1.5647 1.1047 1.1043 1.1044 1.1043 1.4125 1.0956 1.413 1.0928 1.4138 1.0961 1.4137 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 9 12 12 14 5 5 5 6 6 7 1 1 1 4 4 8 4 4 4 9 9 24 4 4 4 10 10 26 5 5 5 12 12 28 2 2 2 6 6 11 7 7 7 11 11 31 9 9 9 10 10 33 3 3 3 8 8 35 5 5 18 3 3 3 16 16 37 3 3 3 17 17 39 14 14 14 17 17 41 15 15 15 16 16 43 13 13 20 13 13 21 18 18 22 19 19 22 20 20 21 1 2 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 45 46 14 15 15 6 7 23 7 23 23 4 8 13 8 13 13 9 24 25 24 25 25 10 26 27 26 27 27 12 28 29 28 29 29 6 11 30 11 30 30 11 31 32 31 32 32 10 33 34 33 34 34 8 35 36 35 36 36 18 19 19 16 37 38 37 38 38 17 39 40 39 40 40 17 41 42 41 42 42 16 43 44 43 44 44 20 47 47 21 48 48 22 49 49 22 50 50 21 51 51 107.3594 108.0531 113.6143 113.401 102.7483 112.0579 115.5052 104.9353 109.6084 107.5705 106.625 107.0634 107.8959 105.5302 110.7892 112.4932 112.6648 111.5078 109.1145 110.4605 108.8942 109.4882 107.2666 111.1336 109.1966 110.8588 109.0756 109.1063 107.3789 113.8835 110.0646 109.0458 109.3857 108.095 106.0519 111.3502 111.6848 102.8931 111.3193 109.77 109.4897 111.7384 109.2615 109.8795 109.2374 109.9981 106.5853 110.751 109.5338 108.8059 111.0341 109.3664 107.2588 110.7238 112.8989 108.1033 109.5476 108.6423 106.7554 120.9168 120.6684 118.4073 106.5642 108.3296 110.7152 109.6182 113.598 107.9082 106.9452 110.8467 108.6013 112.9131 109.8424 107.6299 103.8432 110.4231 111.8955 110.6547 112.4188 107.6278 104.3733 111.0194 111.1644 111.9751 110.9409 107.4247 120.9242 120.187 118.8843 120.739 118.5484 120.7039 120.2394 119.6708 120.0888 120.442 119.5733 119.9845 119.2466 120.3269 120.4255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D155 D156 D157 D158 D159 D160 D161 45 45 45 46 46 46 14 14 14 15 15 15 12 12 12 15 15 15 12 12 12 14 14 14 6 6 6 7 7 7 23 23 23 5 5 5 7 7 7 23 23 23 5 5 5 6 6 6 23 23 23 1 1 1 4 4 4 13 13 13 1 1 4 4 8 8 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 2 2 2 6 6 6 30 30 30 7 7 7 31 31 31 32 32 32 5 5 19 19 5 5 18 18 3 3 3 37 37 37 38 38 38 3 3 3 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 13 13 47 47 13 13 48 48 18 18 49 49 19 19 50 1 1 1 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 5 5 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 18 18 18 18 19 19 19 19 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 8 13 6 11 30 8 35 36 8 35 36 16 37 38 16 37 38 17 39 40 17 39 40 1 8 13 1 8 13 1 8 13 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 12 28 29 12 28 29 12 28 29 18 19 18 19 18 19 2 11 30 2 11 30 2 11 30 11 31 32 11 31 32 11 31 32 3 35 36 3 35 36 3 35 36 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 20 47 20 47 21 48 21 48 17 41 42 17 41 42 17 41 42 16 43 44 16 43 44 16 43 44 15 43 44 15 43 44 15 43 44 22 49 22 49 22 50 22 50 21 51 21 51 20 51 20 -58.1494 61.1429 -178.1925 -59.8033 65.3326 -177.3219 161.4625 -75.2973 42.5641 -81.6902 41.55 159.4115 83.403 -158.7218 -40.5834 -39.5074 78.3678 -163.4938 -86.3929 37.0798 155.1211 36.6605 160.1332 -81.8255 -58.0445 -175.4543 57.4378 175.478 58.0681 -69.0397 58.3911 -59.0187 173.8735 173.3436 -66.3291 51.3548 -57.0467 63.2805 -179.0356 58.5091 178.8363 -63.4798 -175.9981 63.6311 -54.4763 56.2915 -64.0793 177.8134 -59.8644 179.7648 61.6574 55.1869 178.4302 -65.6245 172.0856 -64.6711 51.2742 -60.9011 62.3423 178.2876 -164.0846 16.9279 79.5116 -99.4758 -46.5899 134.4227 -177.6628 56.9974 -64.392 61.8806 -63.4592 175.1514 -55.1143 179.546 58.1565 -55.9661 65.0361 -178.356 64.4762 -174.5216 -57.9136 -178.5066 -57.5044 59.1035 -175.5562 59.288 -56.9843 60.8317 -64.324 179.4036 -54.2148 -179.3706 64.3571 179.8243 57.0259 -59.9349 -55.0227 -177.8211 65.2182 66.5301 -56.2683 -173.2291 54.731 176.6543 -65.1749 -66.2852 55.638 173.8088 177.053 -61.0238 57.147 -178.6329 2.1454 0.377 -178.8448 178.8355 -2.2282 -0.1769 178.7594 26.9229 -91.7242 148.4134 -90.0994 151.2536 31.3911 149.1073 30.4602 -89.4022 -19.8636 -140.6808 99.7964 -142.0501 97.1328 -22.39 97.8112 -23.0059 -142.5288 -4.0978 116.0803 -123.9085 114.3898 -125.4321 -5.4209 -125.238 -5.0599 114.9513 -0.2218 -179.8722 179.0099 -0.6405 -0.1796 179.6669 -179.0929 0.7536 -0.1393 -179.7743 179.5098 -0.1253 0.3382 179.9729 -179.5077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2087999999998 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0.00163 -0.00720 0.00573 -0.00265 0.00013 0.00078 0.00389 0.00242 -0.01343 0.00700 -0.06456 -0.01459 0.02208 0.02656 0.00548 -0.06653 0.02341 0.00377 0.00259 -0.00578 -0.00631 0.05148 -0.04368 -0.01424 -0.06188 -0.06729 0.01222 0.02368 0.02874 -0.08733 -0.08727 0.04126 -0.05184 -0.01035 0.03575 -0.01379 0.01738 0.06543 0.03128 -0.02438 -0.04812 0.03767 0.00174 0.00797 0.00585 -0.00530 -0.00163 0.00476 0.00000 0.00609 -0.00190 0.00076 0.10985 0.02899 0.10725 -0.21141 -0.03832 0.21479 0.15918 0.23434 0.32863 0.00137 -0.12978 0.48500 0.11716 0.19768 0.03939 -0.28754 0.22151 -0.51988 -0.11127 -0.15545 -0.10445 -0.05791 -0.08925 0.00087 0.09942 0.17652 -0.18478 0.04295 -0.09531 -0.06706 0.30276 -0.19183 -0.30621 0.14639 0.07029 -0.02092 0.57206 0.36938 0.16683 -0.84533 -0.10152 -0.09370 0.19655 -0.11108 0.04434 0.08516 -0.14877 -0.30764 0.32695 0.04877 0.06603 -0.30741 0.17100 -0.22737 -0.45403 0.07119 0.27714 -0.11527 -0.33126 -0.74593 -0.16759 0.71798 -0.81974 0.01214 -0.45146 0.44447 -0.28152 0.15190 0.47239 2.54920 0.19107 -0.17279 0.03868 0.15878 -0.48218 -0.69947 0.37333 0.14017 0.45663 0.05159 0.29956 -0.21035 0.05946 -0.07475 -0.01356 -0.39500 -0.29223 -0.31074 0.54598 0.04653 -0.09850 -0.41018 -0.33561 -0.30361 0.09164 -0.29014 -0.85831 0.27012 -0.83479 -1.29698 2.39364 1.24129 0.46151 -1.28105 -0.84099 -1.20307 1.01889 0.01675 0.34781 -0.06235 0.63068 0.71369 0.15122 -0.28573 -0.36227 -0.31161 -0.15829 -0.30479 0.02482 0.15332 -0.10161 0.11936 -0.27685 0.21157 -0.83052 0.16352 -0.17024 -0.12092 -0.21188 0.20166 -0.01470 0.00552 0.03027 -0.02419 0.33145 0.33245 0.52159 0.04133 -0.51138 -0.33647 0.55916 0.90794 0.10542 -1.15551 1.44100 0.64063 -0.15024 0.43342 1.19553 -1.24887 -0.15186 -2.16690 0.53016 1.05745 0.06675 -1.04013 -0.81434 0.65457 0.12316 1.11024 1.48313 0.32871 0.39881 -0.88246 0.83191 -0.55654 -1.07040 -1.21323 0.07085 -0.02301 0.02486 -0.10513 0.04885 -0.01715 -0.07824 -0.01147 -0.05163 -0.02350 0.04293 0.05181 -0.01849 -0.00863 -0.00428 -0.06232 0.00047 0.01205 0.01970 0.06730 0.01006 -0.03028 0.01506 0.00264 0.00258 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 -2.4004 -0.2958 2.1894 3.2624 -143.2956 -129.5589 -131.8794 -4.8797 6.3263 -0.1784 -8.3843 5.3524 3.0319 -4.8797 6.3263 -0.1784 -114.1012 -49.7511 -11.7314 25.2286 -41.0160 41.0582 -13.3611 -9.6207 -5.6989 8.7987 -8145.6847 -2301.6503 -1094.5723 -330.8250 208.6296 -25.1647 5.5737 -47.1126 -5.3679 -1722.9851 -1558.0679 -560.5590 93.5438 -54.0732 -20.1310 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:22,20,21,16,17,10,18,19,7,11,8,14,15,12,6,13,4,9,5,3,2,1/E:(2,3)(4,5)(7,8)(12,13)/CRV:1.3,2.3,3.3,7.3,8.3,16.3/rA:51OONCCCCCCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s2s6;s7;s9s10;s3s8;s5;s3;s3;s14;s15s16;s13;s13;s18;s19;s20s21;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s1;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4146730 0.1562867 0.1355413 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= 264 265 265 265 266 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18145 NPrTT= 90649 LenC2= 15968 LenP2D= 49692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 9.25D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 264 265 266 267 268 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -944.858884242080 -944.992273004814 -0.133388762734 -945.303757052794 -0.311484047980 -945.306944970031 -0.003187917237 -945.314710193170 -0.007765223139 -945.315037528212 -0.000327335042 -945.315086318423 -0.000048790211 -945.315091188727 -0.000004870304 -945.315132949282 -0.000041760555 -945.315133322292 -0.000000373010 -945.315133254681 0.000000067611 -945.315133463685 -0.000000209003 -945.315133471922 -0.000000008237 -945.315133472011 -0.000000000089 -945.315133472080 -0.000000000069 -945.315133472054 0.000000000025 -945.315133472 16 9.411204332113e+02 -6.000019144465e+03 2.214042913495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114891. IVT= 253840 IEndB= 253840 NGot= 939524096 MDV= 187267886 LenX= 187267886 LenY= 187190161 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.44388583e-01 -1.16395903e-01 8.61380880e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001267839 -0.011382099 -0.020422942 0.024475514 0.003257230 -0.021246328 0.002686767 -0.019565839 -0.002586880 -0.002577990 -0.004988577 0.003770438 0.000507601 0.009181175 0.002138532 -0.001071772 0.006083690 -0.006721809 -0.001230277 0.003099077 0.003421776 -0.000075037 -0.003926253 0.004021529 -0.002039152 -0.001571885 0.003281368 -0.000562357 0.003341416 0.010491199 0.001611915 0.008575459 -0.000279839 -0.001172963 0.007810485 -0.003876357 -0.000282060 0.009739934 -0.000748026 -0.000333543 0.015687322 -0.004662108 0.001536075 0.015932359 -0.003145143 -0.008033480 -0.007158828 -0.004826059 -0.003639555 -0.003711913 0.009513227 -0.001079172 0.002316939 0.004247612 0.003828540 0.000583338 -0.010848742 -0.002422322 -0.001216806 0.009695828 0.002398353 -0.006461523 -0.005069100 0.000649900 -0.010563268 0.003155932 -0.000833607 -0.002857835 0.001570956 0.001928057 0.000163440 0.004435683 0.001677959 0.002532470 0.002352858 0.001132560 -0.000039908 -0.001461172 -0.000151179 0.001506782 0.000751476 -0.000879905 -0.000802844 0.000138411 -0.000253767 -0.001977926 -0.002999383 -0.005734241 -0.002227862 0.005991824 -0.000431792 0.000705286 -0.001795480 -0.000065856 0.000480144 0.001018348 0.000240974 0.000760609 -0.001484695 -0.001966049 -0.004251171 -0.000869546 -0.001198276 -0.001580428 0.002322195 -0.001128042 0.004195976 0.005789135 -0.002692595 -0.002798504 0.000097279 0.003437254 0.001475802 0.001333299 0.002563761 0.000219612 -0.002321652 -0.001321094 -0.002330271 0.002575405 0.000951120 -0.001630544 0.000028011 -0.001933668 0.000594375 -0.000960412 -0.001110081 0.001322027 0.001437604 0.000840371 -0.001672015 0.000448960 -0.001628318 0.012018807 -0.002483808 -0.000763282 -0.012241155 0.006815399 -0.001618261 0.002999405 0.002919569 -0.000961911 0.000574324 0.001245188 -0.001464973 -0.001241009 0.005030964 0.001417671 -0.003651940 -0.003140188 0.000040022 -0.005307081 0.001909662 0.024475514 0.005531070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -945.327740992167 -945.327758087623 -0.000017095456 -945.327758024843 0.000000062781 -945.327758170734 -0.000000145892 -945.327758175289 -0.000000004554 -945.327758176056 -0.000000000768 -945.327758176074 -0.000000000017 -945.327758176134 -0.000000000060 -945.327758176 8 9.403741450234e+02 -5.972408747688e+03 2.200588126867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114891. IVT= 253840 IEndB= 253840 NGot= 939524096 MDV= 187267886 LenX= 187267886 LenY= 187190161 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= 38781 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.759362 -18.747102 -13.979475 -9.964862 -9.940579 -9.912215 -9.910066 -9.910062 -9.908771 -9.907864 -9.905610 -9.904371 -9.904199 -9.903065 -9.896546 -9.896303 -9.894398 -9.892943 -9.889935 -9.888054 -9.886958 -9.884574 -0.929464 -0.913949 -0.837076 -0.776863 -0.754672 -0.717728 -0.692781 -0.671914 -0.669508 -0.662827 -0.654500 -0.643188 -0.602320 -0.564060 -0.547609 -0.545262 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13227 0.85947 0.93562 0.93272 1.34111 1.12399 1.00235 0.52301 0.34599 0.27989 1.13227 0.85953 0.94145 0.89701 1.14912 1.05723 1.26179 0.39798 0.25297 0.48064 1.15956 0.83070 0.84415 0.76681 0.93014 1.13007 0.90621 0.10807 0.35781 0.06644 1.17434 0.81395 0.72016 0.60310 0.86101 0.88124 0.87238 -0.03273 0.11195 0.05928 1.17444 0.81371 0.73304 0.59066 0.90881 0.90832 0.70456 -0.00496 0.02570 -0.05072 1.17425 0.81409 0.71991 0.64532 0.86158 0.88842 0.92965 0.08716 0.13720 0.25013 1.17425 0.81416 0.71925 0.65574 0.89263 0.91101 0.87031 0.13305 0.18257 0.12196 1.17428 0.81402 0.72164 0.65192 0.86186 0.89372 0.91507 0.06048 0.20434 0.24604 1.17444 0.81404 0.74151 0.53870 0.77734 0.88709 0.88167 0.03283 0.16429 0.08938 1.17427 0.81422 0.72053 0.63440 0.85861 0.89385 0.91349 0.05726 0.17338 0.18621 1.17429 0.81420 0.72591 0.61374 0.89263 0.90843 0.86823 0.15584 0.19388 0.09940 1.17434 0.81410 0.72766 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0.28318 0.51517 0.28285 0.51384 0.26408 0.51412 0.29508 0.51663 0.26360 0.51032 0.25985 0.51635 0.26701 0.51638 0.26729 0.51760 0.27568 0.51638 0.26191 0.51727 0.25280 0.51667 0.25729 0.51658 0.25671 0.51731 0.25670 0.49308 0.16697 0.49688 0.18118 0.52223 0.23639 0.51139 0.20103 0.52046 0.25075 0.51992 0.25012 0.52000 0.24946 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 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.476404 -0.430000 -0.099951 -0.064687 0.196440 -0.507709 -0.474949 -0.543369 -0.101289 -0.426229 -0.446545 -0.377443 0.319996 -0.411999 -0.392434 -0.458513 -0.461814 -0.399232 -0.365479 -0.278677 -0.249462 -0.245075 0.209568 0.218417 0.244204 0.230142 0.205427 0.207447 0.234018 0.228501 0.202398 0.201977 0.222081 0.190796 0.219774 0.229833 0.216639 0.216335 0.206728 0.221714 0.229936 0.226044 0.226710 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0.16669 0.17212 0.17368 0.17652 0.18453 0.18717 0.19295 0.19350 0.20028 0.20207 0.20469 0.21298 0.21685 0.22086 0.22583 0.23210 0.23304 0.24465 0.24880 0.25015 0.25712 0.26195 0.26524 0.27269 0.28154 0.28272 0.28691 0.29078 0.29431 0.30144 0.30275 0.30798 0.31049 0.31179 0.32156 0.33286 0.33706 0.34307 0.35111 0.35442 0.36227 0.36510 0.36958 0.37347 0.37981 0.38348 0.39414 0.39831 0.39973 0.41089 0.41245 0.41755 0.41973 0.42406 0.43135 0.43641 0.44829 0.45020 0.46091 0.46290 0.46887 0.47787 0.48159 0.49236 0.49889 0.51224 0.51452 0.52435 0.53454 0.54566 0.54660 0.56297 0.58877 0.59384 0.59916 0.61093 0.62348 0.63312 0.63934 0.66390 0.66845 0.67965 0.69723 0.70636 0.71922 0.73712 0.74544 0.76861 0.78803 0.80471 0.82659 0.84349 0.85117 0.86992 0.87767 0.90061 0.90585 0.91567 0.91980 0.93868 0.94779 0.95698 0.97221 0.97490 0.99104 1.00089 1.01202 1.01478 1.02446 1.02710 1.04289 1.05192 1.05573 1.07342 1.08689 1.09557 1.11147 1.12127 1.13017 1.13219 1.14087 1.14846 1.15648 1.17323 1.17985 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256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13235 0.85939 0.94136 0.94436 1.35316 1.09287 0.98892 0.53829 0.32640 0.29454 1.13237 0.85943 0.94731 0.91737 1.13257 1.05873 1.23914 0.40661 0.27525 0.46935 1.15949 0.83077 0.83979 0.75414 0.92304 1.16952 0.89119 0.08427 0.38974 0.02853 1.17438 0.81396 0.71954 0.61380 0.85085 0.87779 0.87073 -0.02927 0.08699 0.07539 1.17451 0.81372 0.73078 0.62055 0.89856 0.89890 0.69370 -0.00898 0.04334 -0.04270 1.17427 0.81410 0.72021 0.64746 0.85334 0.88484 0.93347 0.07907 0.12925 0.25575 1.17427 0.81417 0.71896 0.66323 0.89007 0.90844 0.86554 0.13155 0.18502 0.12541 1.17429 0.81403 0.72223 0.64787 0.85786 0.89153 0.91439 0.04746 0.19471 0.24504 1.17447 0.81404 0.73953 0.54843 0.76594 0.87691 0.88850 0.03328 0.15381 0.10106 1.17430 0.81423 0.72068 0.64097 0.84998 0.88834 0.91586 0.05557 0.16761 0.19184 1.17430 0.81422 0.72525 0.62043 0.89087 0.90305 0.86652 0.15102 0.17837 0.10223 1.17433 0.81410 0.72834 0.65291 0.81508 0.87550 0.93777 0.02421 0.14634 0.18456 1.17438 0.81383 0.74927 0.47048 0.77823 0.89908 0.90994 0.19886 -0.14745 -0.17462 1.17438 0.81415 0.73549 0.62605 0.82238 0.90008 0.89474 0.14752 0.15253 0.16996 1.17438 0.81414 0.73439 0.63607 0.89916 0.90417 0.81443 0.16025 0.17665 0.10103 1.17434 0.81427 0.72717 0.60876 0.90832 0.89470 0.84324 0.20301 0.17805 0.09649 1.17434 0.81426 0.72626 0.61242 0.88458 0.89301 0.86720 0.17239 0.17562 0.12717 1.17436 0.81399 0.74989 0.54826 0.78009 0.93026 0.90993 0.25134 0.09700 0.13882 1.17438 0.81400 0.75214 0.56429 0.75865 0.90939 0.94617 0.22765 -0.00519 0.24069 1.17441 0.81411 0.75282 0.53661 0.76914 0.91362 0.92442 0.24055 -0.01651 0.15444 1.17442 0.81412 0.75363 0.53262 0.76398 0.92924 0.91070 0.24338 0.09609 0.01860 1.17442 0.81416 0.75425 0.54161 0.76717 0.93167 0.90487 0.22812 0.12139 0.00699 0.51407 0.29782 0.51146 0.28211 0.51100 0.24522 0.51377 0.26175 0.51715 0.27122 0.51668 0.27662 0.51107 0.26650 0.51923 0.26300 0.51317 0.28710 0.51430 0.28132 0.51334 0.26442 0.51207 0.30413 0.51445 0.27162 0.51445 0.26045 0.51692 0.27285 0.51697 0.25563 0.51803 0.27776 0.51733 0.25972 0.51611 0.25367 0.51462 0.27058 0.51504 0.26783 0.51588 0.25756 0.48888 0.17711 0.49060 0.18845 0.51887 0.25110 0.51164 0.20431 0.51668 0.25858 0.51629 0.25850 0.51610 0.25670 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 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.471650 -0.438147 -0.070485 -0.054167 0.177617 -0.491771 -0.476676 -0.509429 -0.095981 -0.419378 -0.426262 -0.353140 0.327994 -0.437264 -0.414662 -0.448338 -0.447263 -0.393939 -0.382172 -0.263619 -0.236782 -0.244651 0.188104 0.206423 0.243776 0.224485 0.211635 0.206694 0.222431 0.217773 0.199727 0.204378 0.222242 0.183801 0.213930 0.225099 0.210223 0.227404 0.204204 0.222952 0.230224 0.214793 0.217130 0.226556 0.334009 0.320946 0.230031 0.284047 0.224744 0.225208 0.227198 0.00000 -7.38321962e-01 -1.51974490e-02 8.75944878e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8766 -0.0386 2.2264 2.9121 -145.4622 -129.4970 -131.5825 -3.0260 6.8271 -1.5078 -9.9483 6.0169 3.9314 -3.0260 6.8271 -1.5078 -116.1718 -55.3225 -11.4925 32.6271 -32.7840 45.0742 -9.9739 -5.0407 -7.1182 6.5180 -8207.6625 -2341.8581 -1096.6868 -378.1680 237.8471 -62.0745 23.4474 -47.2415 5.0310 -1729.3684 -1549.6668 -559.6848 79.9005 -51.8714 -33.5050 0 -945.3277582 4.354E-9 1.483E-5 -7.3963266,4.4733937,2.9229329,-2.2497766,5.0757614,-1.1210288 C01 [X(C19H29N1O2)] -0.738322 -0.0151974 0.8759449 @ 0.000037749 -0.000012210 -0.000016128 0.000009838 -0.000018748 0.000007142 0.000008987 0.000005253 -0.000008249 0.000008078 0.000021586 0.000006329 -0.000026140 0.000019757 0.000044557 0.000015724 -0.000013476 0.000005145 0.000003558 0.000001967 0.000000328 0.000027928 -0.000003262 -0.000048397 -0.000009638 0.000010342 0.000013583 -0.000003689 -0.000010723 -0.000001908 -0.000019164 -0.000013502 -0.000008143 0.000030953 -0.000016161 0.000009241 -0.000008058 0.000009930 -0.000020772 -0.000027960 0.000057661 -0.000013274 -0.000018108 0.000029875 0.000020182 0.000026574 -0.000041701 0.000039917 -0.000011208 -0.000027094 -0.000041451 -0.000009031 -0.000002913 0.000010833 0.000001886 0.000006732 -0.000003652 -0.000001877 0.000000135 0.000004503 0.000000516 -0.000006654 -0.000006050 -0.000000986 -0.000001027 0.000001626 0.000008415 -0.000022099 -0.000000381 -0.000002475 0.000004746 -0.000004164 -0.000006303 0.000003465 -0.000009272 -0.000002423 -0.000001270 -0.000002458 -0.000002605 0.000002489 0.000005616 -0.000039058 0.000012679 -0.000006477 0.000024658 0.000006699 0.000019049 0.000001089 -0.000006652 0.000002129 0.000003587 0.000002393 0.000005070 0.000001870 -0.000003811 0.000007315 0.000005443 0.000004948 0.000004665 0.000005896 -0.000002113 0.000003780 0.000020562 -0.000009398 -0.000014581 -0.000031347 -0.000011966 0.000006737 -0.000001493 -0.000000417 -0.000005941 0.000012490 -0.000003995 0.000004463 -0.000005464 -0.000004986 -0.000009098 -0.000005048 0.000000869 0.000005865 -0.000000201 -0.000000959 0.000000598 0.000000643 0.000019265 -0.000015234 0.000007525 0.000014172 0.000000104 -0.000003321 0.000003056 -0.000002356 -0.000021416 -0.000004199 0.000009696 -0.000001220 0.000014490 0.000002785 0.000001770 -0.000003518 0.000002352 -0.000000355 0.000001704 -0.000002622 -0.000003261 -0.000002086 0.000001826 0.000000714 -0.000002987 -0.000002537 -0.000004604 -0.000006286 -0.000002290 274.2087999999998 AuxInfo=1/0/N:22,20,21,16,17,10,18,19,7,11,8,14,15,12,6,13,4,9,5,3,2,1/E:(2,3)(4,5)(7,8)(12,13)/CRV:1.3,2.3,3.3,7.3,8.3,16.3/rA:51OONCCCCCCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s2s6;s7;s9s10;s3s8;s5;s3;s3;s14;s15s16;s13;s13;s18;s19;s20s21;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s1;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000194569 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:22,20,21,16,17,10,18,19,7,11,8,14,15,12,6,13,4,9,5,3,2,1/E:(2,3)(4,5)(7,8)(12,13)/CRV:1.3,2.3,3.3,7.3,8.3,16.3/rA:51OONCCCCCCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s2s6;s7;s9s10;s3s8;s5;s3;s3;s14;s15s16;s13;s13;s18;s19;s20s21;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s1;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6179.inp" -scrdir="/scratch/" chk=000194569-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 000194569 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000526 0.000081 0.123626 0.024284 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.167498e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1886.1187610555 278 644 278 83 83 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 51 51 51 1.00e+00 60 F C19H29NO2 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 0 274.2087999999998 AuxInfo=1/0/N:22,20,21,16,17,10,18,19,7,11,8,14,15,12,6,13,4,9,5,3,2,1/E:(2,3)(4,5)(7,8)(12,13)/CRV:1.3,2.3,3.3,7.3,8.3,16.3/rA:51OONCCCCCCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s5;s2s6;s7;s9s10;s3s8;s5;s3;s3;s14;s15s16;s13;s13;s18;s19;s20s21;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s1;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4146730 0.1562867 0.1355413 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= 18145 NPrTT= 90649 LenC2= 15968 LenP2D= 49692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 9.25D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 265 265 266 266 266 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -944.893295184287 -945.016999727389 -0.123704543102 -945.313113817062 -0.296114089673 -945.319062408083 -0.005948591021 -945.327562332673 -0.008499924590 -945.327879866890 -0.000317534217 -945.327929581202 -0.000049714312 -945.327935643884 -0.000006062682 -945.327763863160 0.000171780724 -945.327764639932 -0.000000776772 -945.327764496023 0.000000143909 -945.327764711740 -0.000000215717 -945.327764718515 -0.000000006775 -945.327764719010 -0.000000000495 -945.327764719050 -0.000000000040 -945.327764719078 -0.000000000028 -945.327764719 16 9.403742596710e+02 -5.972408734788e+03 2.200587949342e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115359. IVT= 254308 IEndB= 254308 NGot= 939524096 MDV= 187267418 LenX= 187267418 LenY= 187189693 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= 38781 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523304 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762875834. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 2.96D+02 7.03D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 4.15D+01 1.20D+00. 153 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 1.62D-01 5.15D-02. 153 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 3.18D-05 6.53D-04. 70 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.03D-08 1.18D-05. 4 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 1.06D-12 7.99D-08. 1 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 8.06D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 687 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.699 -0.003 219.219 7.565 1.293 190.973 284.909 -8.707 391.055 28.021 5.459 370.579 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6368.700S 2017-10-20T23:36:03.000+02:00 -18.75936 -18.74710 -13.97947 -9.96486 -9.94058 -9.91222 -9.91007 -9.91007 -9.90877 -9.90786 -9.90562 -9.90437 -9.90421 -9.90307 -9.89655 -9.89631 -9.89440 -9.89294 -9.88994 -9.88805 -9.88695 -9.88458 -0.92946 -0.91395 -0.83708 -0.77687 -0.75468 -0.71773 -0.69278 -0.67192 -0.66951 -0.66283 -0.65450 -0.64319 -0.60232 -0.56406 -0.54761 -0.54526 -0.54024 -0.51536 -0.51201 -0.50378 -0.49833 -0.45693 -0.44811 -0.43641 -0.42845 -0.41824 -0.41555 -0.40439 -0.39729 -0.39641 -0.39304 -0.38582 -0.37943 -0.37466 -0.36876 -0.36012 -0.35564 -0.34794 -0.34238 -0.33307 -0.32081 -0.31802 -0.31520 -0.30932 -0.30450 -0.30026 -0.29695 -0.29379 -0.29242 -0.29062 -0.28869 -0.28187 -0.27655 -0.27122 -0.26181 -0.25377 -0.22671 -0.22207 -0.21645 -0.20543 -0.15739 -0.03774 -0.03458 0.03909 0.04914 0.06436 0.07528 0.08138 0.08744 0.09726 0.09825 0.10056 0.10467 0.11192 0.11623 0.11932 0.12196 0.12334 0.13104 0.13245 0.13610 0.13749 0.14657 0.14922 0.15191 0.15926 0.16128 0.16320 0.16669 0.17212 0.17367 0.17652 0.18452 0.18716 0.19295 0.19350 0.20028 0.20207 0.20469 0.21298 0.21685 0.22087 0.22583 0.23210 0.23304 0.24465 0.24880 0.25014 0.25712 0.26194 0.26523 0.27270 0.28154 0.28272 0.28691 0.29077 0.29432 0.30146 0.30276 0.30798 0.31049 0.31179 0.32157 0.33285 0.33706 0.34307 0.35110 0.35441 0.36226 0.36511 0.36956 0.37345 0.37981 0.38347 0.39412 0.39831 0.39973 0.41091 0.41245 0.41754 0.41972 0.42405 0.43136 0.43642 0.44830 0.45020 0.46092 0.46289 0.46886 0.47786 0.48159 0.49235 0.49889 0.51224 0.51450 0.52435 0.53455 0.54567 0.54659 0.56297 0.58877 0.59384 0.59917 0.61093 0.62347 0.63310 0.63934 0.66386 0.66843 0.67964 0.69723 0.70640 0.71921 0.73710 0.74544 0.76860 0.78804 0.80470 0.82659 0.84349 0.85117 0.86992 0.87768 0.90061 0.90585 0.91568 0.91979 0.93868 0.94780 0.95697 0.97222 0.97490 0.99104 1.00089 1.01201 1.01478 1.02447 1.02710 1.04289 1.05192 1.05574 1.07342 1.08690 1.09557 1.11148 1.12128 1.13019 1.13220 1.14087 1.14845 1.15648 1.17323 1.17985 1.19853 1.20597 1.23491 1.24498 1.25808 1.26965 1.27514 1.29895 1.30078 1.32250 1.35624 1.36799 1.39867 1.44340 1.48472 1.50342 1.52946 1.55858 1.59837 1.75803 1.82098 22.34201 22.47126 22.50542 22.56012 22.56292 22.59132 22.59279 22.60497 22.61811 22.64016 22.65791 22.67004 22.67911 22.68723 22.69213 22.70599 22.71726 22.72437 22.79226 31.55296 41.53762 41.58505 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 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.471655 -0.438139 -0.070601 -0.054414 0.177527 -0.491605 -0.476586 -0.509310 -0.096121 -0.419422 -0.426122 -0.353038 0.328384 -0.437326 -0.414527 -0.447972 -0.447451 -0.394214 -0.382378 -0.263650 -0.236771 -0.244678 0.188141 0.206412 0.243780 0.224474 0.211627 0.206670 0.222436 0.217788 0.199727 0.204385 0.222226 0.183762 0.213880 0.225090 0.210206 0.227422 0.204173 0.222922 0.230110 0.214740 0.217150 0.226565 0.333997 0.320946 0.230063 0.284199 0.224757 0.225214 0.227209 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 O O N C C C C C C C C C C C C C C C C C C C -0.137658 -0.117193 -0.070601 0.133727 0.177527 -0.041413 -0.040485 -0.080204 0.121667 -0.015309 -0.020135 0.085931 0.328384 0.000301 0.012567 -0.003123 -0.003735 -0.164151 -0.098180 -0.038893 -0.011558 -0.017469 0.00000 7.26375634e-01 5.36824974e-02 8.84273222e-01 2.13699098e+02 -3.15702618e-03 2.19219257e+02 7.56467932e+00 1.29260510e+00 1.90972994e+02 -11.9323 -0.0005 -0.0001 0.0005 4.1321 7.2771 23.9764 36.2362 40.0727 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4925 35.7181 40.0174 44.6473 45.6404 52.0923 81.0012 84.9886 129.2681 144.8920 160.8050 184.7179 205.9718 232.3153 238.9816 263.1633 267.3914 290.9012 307.9741 324.9659 336.1470 371.2053 393.8770 401.3038 409.7220 410.5763 444.1231 470.4686 477.5719 498.3467 512.9528 578.0829 617.7698 625.6845 633.7432 658.4714 710.8195 715.0987 760.6343 779.1940 785.5754 792.6536 828.6320 842.0096 850.9170 863.4619 869.6134 876.2254 889.2578 897.2216 907.8813 924.0683 929.4252 932.7423 944.6265 980.6627 984.3040 990.6502 1000.5212 1010.9778 1023.7310 1029.2219 1032.5830 1047.2380 1050.8411 1060.9049 1066.4773 1068.9831 1077.8668 1101.9701 1107.5003 1118.1336 1124.9510 1147.2021 1157.5671 1170.6733 1171.7161 1172.5607 1181.3120 1192.6758 1214.9793 1218.0298 1219.6228 1247.2041 1248.2340 1260.8374 1271.8271 1280.7855 1286.7615 1292.2774 1298.0715 1301.8321 1315.2775 1316.3739 1316.7007 1320.0658 1332.7603 1340.2733 1343.2081 1348.9391 1370.1666 1372.0398 1376.6516 1382.1556 1432.9676 1456.9098 1459.7148 1461.7214 1465.2001 1468.7202 1469.8317 1473.0598 1477.5918 1480.9068 1483.8729 1487.9395 1588.0590 1612.5361 2902.3509 2904.2395 2956.4682 2968.2374 2968.9046 2979.1530 2981.6994 2981.8829 2991.0543 3002.8240 3016.0351 3018.0501 3032.6203 3035.9654 3043.2317 3049.6220 3051.8996 3058.0234 3063.4418 3067.7536 3074.4530 3088.3289 3119.9173 3129.2071 3142.2237 3158.2849 3180.7682 3542.4687 3552.8153 3.5357 3.7330 3.9594 1.7177 3.7029 4.2386 3.6331 3.5512 3.1260 2.7976 2.7869 3.9126 3.6010 3.2903 3.3639 2.4818 2.2322 1.3336 1.2711 2.3942 2.8805 3.6892 2.6038 3.3313 3.0190 2.9474 1.9406 2.4204 3.2880 3.3104 3.2705 3.1788 6.3910 2.6590 3.1185 2.6971 2.0971 2.6371 1.7071 2.0264 1.6894 1.6465 1.8504 1.9923 1.8649 1.2662 2.1033 3.5458 1.9313 2.3153 2.4832 1.7555 1.8264 1.6814 2.3252 3.1200 1.4302 6.1896 1.3354 2.6589 2.6381 2.6944 2.8713 2.1266 1.6126 1.6146 1.9769 1.5061 1.7164 2.5830 2.3739 2.0448 2.2885 2.1224 2.3135 1.2942 1.1524 1.1725 1.2614 1.1404 1.4062 1.2009 1.3492 1.3584 1.3557 1.3011 1.4135 1.3301 1.3231 1.3484 1.2364 1.1981 1.3969 1.3745 1.2843 1.3992 1.3734 1.4888 1.4647 1.4613 1.4012 1.2379 4.0054 1.8497 2.2156 1.0900 1.0853 1.0818 1.0914 1.0854 1.0827 1.0901 1.0945 1.1694 1.9750 1.0958 6.1197 6.0674 1.0818 1.0693 1.0665 1.0651 1.0626 1.0607 1.0638 1.0644 1.0647 1.0591 1.0841 1.0639 1.0961 1.0931 1.0990 1.0987 1.1003 1.0971 1.0977 1.0999 1.1008 1.1057 1.0844 1.0882 1.0939 1.0991 1.0949 1.0658 1.0656 0.0011 0.0028 0.0037 0.0020 0.0045 0.0068 0.0140 0.0151 0.0308 0.0346 0.0425 0.0787 0.0900 0.1046 0.1132 0.1013 0.0940 0.0665 0.0710 0.1490 0.1918 0.2995 0.2380 0.3161 0.2986 0.2927 0.2255 0.3156 0.4418 0.4844 0.5070 0.6259 1.4370 0.6133 0.7379 0.6890 0.6243 0.7945 0.5819 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