Gaussian 09 GINC-KIMIK2070 CBGUSER 000297060 EM64L-G09RevD.01 21-Apr-2018 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 322.2548999999998 0 1 AuxInfo=1/0/N:23,24,25,26,15,22,17,21,7,9,18,10,19,13,8,11,5,16,6,12,14,20,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,11.3,14.3,16.3,18.3,20.3,21.3,26.1/rA:57O1NNNCCCCCCC3C3C3C3CC3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s1s3s8;s2;s4s12;s11;s4s13;s3;s19;s16;s17s21;s19;s20;s20;s20;s5;s6;s7;s7;s8;s9;s9;s10;s10;s15;s15;s15;s17;s18;s19;s3;s4;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6737.inp" -scrdir="/scratch/" chk=000297060.chk nprocshared=4 mem=3GB #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 000297060 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R55 R56 R57 R58 R59 R60 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 15 15 15 16 17 17 18 19 19 19 20 20 20 21 21 22 23 23 23 24 24 24 25 25 25 26 26 26 14 6 10 15 14 19 42 16 18 43 6 7 11 27 9 28 8 29 30 10 14 31 13 32 33 34 35 12 17 13 16 18 36 37 38 21 22 39 40 20 23 41 24 25 26 22 44 45 46 47 48 49 50 51 52 53 54 55 56 57 1.2223 1.4956 1.4964 1.492 1.3931 1.4893 1.0122 1.4024 1.4253 0.9988 1.5679 1.5406 1.5103 1.1197 1.5615 1.1233 1.5368 1.1098 1.1054 1.5444 1.5307 1.1187 1.4823 1.106 1.1112 1.1136 1.1115 1.405 1.3852 1.4398 1.4235 1.3819 1.1 1.1016 1.103 1.4129 1.424 1.0854 1.073 1.5716 1.5326 1.1284 1.5408 1.5379 1.5394 1.3861 1.083 1.0906 1.0963 1.0949 1.0975 1.0953 1.0944 1.0954 1.0936 1.0945 1.096 1.097 1.0947 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A107 A108 A109 A110 A111 A112 A113 A114 6 6 10 14 14 19 16 16 18 6 6 6 7 7 11 2 2 2 5 5 9 5 5 5 8 8 29 7 7 7 10 10 14 6 6 6 13 13 32 2 2 2 8 8 34 5 5 12 11 11 13 9 9 12 1 1 3 2 2 2 36 36 37 4 4 12 11 11 22 4 4 13 3 3 3 20 20 23 19 19 19 24 24 25 16 16 22 17 17 21 19 19 19 46 46 47 20 20 20 49 49 50 20 20 20 52 52 53 20 20 20 55 55 56 2 2 2 3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 10 15 15 19 42 42 18 43 43 7 11 27 11 27 27 5 9 28 9 28 28 8 29 30 29 30 30 10 14 31 14 31 31 13 32 33 32 33 33 8 34 35 34 35 35 12 17 17 13 16 16 12 18 18 3 8 8 36 37 38 37 38 38 12 21 21 22 39 39 13 40 40 20 23 41 23 41 41 24 25 26 25 26 26 22 44 44 21 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 112.7511 112.368 110.6546 121.5151 121.8389 116.646 108.8551 126.2653 124.8796 111.1243 111.0409 106.7779 109.4105 108.8897 109.5343 106.9591 114.3368 106.6311 114.2669 106.917 107.2386 109.9346 109.7313 110.0231 110.2867 110.8409 105.9526 110.7473 109.7051 109.2168 108.8566 107.9637 110.3331 109.9235 109.7369 110.0304 111.3869 109.6012 106.0945 108.6622 113.7713 108.5989 109.754 109.5431 106.4365 115.8689 126.9616 117.1632 128.4358 122.7239 108.8372 118.2649 134.8911 106.8437 121.0764 123.7396 115.1839 115.0034 109.4793 108.4702 108.4216 108.1934 106.9772 106.4539 133.8978 119.6479 120.3097 120.9475 118.7427 109.0094 120.8484 130.1421 110.8013 108.5287 107.4022 113.4282 107.6972 108.7947 108.3549 111.6992 108.9036 109.4833 108.8096 109.5366 116.9552 121.2365 121.8083 123.1998 117.6598 119.1404 111.0007 112.5732 110.9413 107.4472 107.0638 107.565 111.6146 111.9543 111.0505 107.7918 107.0667 107.1111 111.9054 111.7329 110.8805 108.0073 106.8738 107.1911 111.5357 111.8615 111.4605 106.8331 107.5507 107.3378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 10 10 10 15 15 15 6 6 6 15 15 15 6 6 6 10 10 10 19 19 42 42 14 14 14 42 42 42 18 18 43 43 16 16 43 43 7 7 7 11 11 11 27 27 27 6 6 6 11 11 11 27 27 27 6 6 7 7 27 27 2 2 2 5 5 5 28 28 28 5 5 5 29 29 29 30 30 30 7 7 7 14 14 14 31 31 31 7 7 10 10 31 31 6 6 32 32 33 33 5 5 17 17 5 5 12 12 11 11 16 16 11 11 13 13 9 9 12 12 4 4 12 12 11 11 39 39 3 3 3 23 23 23 41 41 41 3 3 3 20 20 20 41 41 41 19 19 19 25 25 25 26 26 26 19 19 19 24 24 24 26 26 26 19 19 19 24 24 24 25 25 25 16 16 44 44 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 15 15 14 14 14 14 19 19 19 19 19 19 16 16 16 16 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 12 12 12 12 17 17 17 17 13 13 13 13 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 22 22 22 22 5 9 28 5 9 28 8 34 35 8 34 35 36 37 38 36 37 38 1 8 1 8 20 23 41 20 23 41 12 21 12 21 13 40 13 40 2 9 28 2 9 28 2 9 28 8 29 30 8 29 30 8 29 30 12 17 12 17 12 17 13 32 33 13 32 33 13 32 33 10 14 31 10 14 31 10 14 31 2 34 35 2 34 35 2 34 35 1 3 1 3 1 3 12 18 12 18 12 18 13 16 13 16 22 39 22 39 9 18 9 18 4 21 4 21 4 40 4 40 22 44 22 44 21 45 21 45 24 25 26 24 25 26 24 25 26 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 55 56 57 55 56 57 55 56 57 17 45 17 45 -61.9538 65.5997 -176.0699 172.1592 -60.2872 58.0432 62.5421 -60.0444 -178.3673 -170.6532 66.7603 -51.5626 70.5734 -51.7581 -168.1613 -56.4433 -178.7748 64.822 0.3213 -179.5725 -179.7144 0.3918 -111.1567 123.6809 6.2205 68.8773 -56.2852 -173.7455 0.2404 -179.5135 -179.7295 0.5166 -0.1217 179.9548 179.8486 -0.0748 57.8795 -69.7151 171.8022 179.9087 52.3141 -66.1686 -60.7397 171.6656 53.183 -56.0618 65.3983 -178.4035 -179.0339 -57.5739 58.6244 61.2786 -177.2614 -61.0632 -26.615 154.3292 96.4067 -82.6491 -144.303 36.6413 -174.3947 62.7765 -53.6013 -50.6794 -173.5082 70.114 67.6205 -55.2083 -171.5861 55.4268 175.6112 -63.3438 -65.7005 54.4839 175.5289 177.2828 -62.5328 58.5122 -57.4662 67.518 -175.9629 -178.1558 -53.1716 63.3475 62.0602 -172.9557 -56.4365 -100.1552 79.7354 21.1732 -158.9362 139.4755 -40.6338 24.6136 -155.5899 146.4647 -33.7387 -96.438 83.3586 1.6144 -179.1022 -179.2336 0.0497 178.9154 -1.1646 -0.1296 179.7904 -0.5886 179.562 -179.9516 0.199 -179.6778 0.1182 -0.2709 179.5251 -179.8611 0.053 -0.0482 179.8658 179.5313 -0.3875 -0.1971 179.884 0.0459 -179.9739 -179.8759 0.1044 176.5698 -62.7506 58.3607 -61.0798 59.5999 -179.2889 59.3734 -179.9469 -58.8356 -174.2119 65.2981 -55.301 62.1858 -58.3041 -178.9032 -57.6443 -178.1343 61.2667 -56.1818 64.7545 -175.5719 -178.2275 -57.2911 62.3824 62.087 -176.9766 -57.3031 63.6174 -57.6462 -177.1579 -176.3635 62.3729 -57.1389 -57.1255 -178.3891 62.0992 52.2655 -67.3234 172.4951 -65.6568 174.7543 54.5727 174.6908 55.1019 -65.0796 0.1212 -179.8588 -179.9605 0.0596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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 57 57 57 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= 23871 NPrTT= 119955 LenC2= 19783 LenP2D= 60291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.84D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00229 0.00251 0.00273 0.00276 0.00460 0.00494 0.00501 0.00578 0.00775 0.00799 0.00870 0.01049 0.01225 0.01409 0.01457 0.01501 0.01638 0.01769 0.01847 0.01931 0.01954 0.01974 0.02028 0.02054 0.02099 0.02152 0.02482 0.02665 0.03389 0.03529 0.03736 0.03950 0.04229 0.04452 0.04496 0.04607 0.04817 0.04976 0.05137 0.05192 0.05246 0.05256 0.05326 0.05340 0.05412 0.05431 0.05450 0.05518 0.05525 0.05557 0.05626 0.05696 0.05780 0.05922 0.06357 0.06518 0.06738 0.07101 0.07297 0.07960 0.08649 0.08741 0.08969 0.09965 0.11445 0.12532 0.13853 0.14565 0.14904 0.14949 0.15406 0.15662 0.15891 0.15946 0.15990 0.15993 0.15996 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16014 0.16026 0.16033 0.16053 0.16118 0.16317 0.16925 0.17628 0.17752 0.18897 0.19622 0.20615 0.21582 0.22140 0.22801 0.23354 0.23675 0.23829 0.24793 0.24815 0.25453 0.25522 0.27165 0.27382 0.27712 0.27965 0.28538 0.28724 0.28857 0.29437 0.29991 0.30496 0.30683 0.31043 0.31275 0.31573 0.31778 0.31938 0.32168 0.32444 0.32475 0.32604 0.32866 0.33039 0.33098 0.33281 0.33344 0.33432 0.33529 0.33603 0.33694 0.33969 0.34050 0.34107 0.34180 0.34198 0.34247 0.34285 0.34305 0.34368 0.34398 0.34506 0.34742 0.34801 0.35381 0.35635 0.36878 0.37164 0.40082 0.40592 0.41496 0.43225 0.43383 0.45076 0.45902 0.46799 0.47435 0.47761 0.48930 0.82064 RFO step: Lambda=-4.29065984D-08. 1 2 3 0.00165583 0.00000152 0.00000000 0.00000067 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 R55 R56 R57 R58 R59 R60 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 A107 A108 A109 A110 A111 A112 A113 A114 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 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 2.40417 2.80757 2.79432 2.78397 2.62047 2.79678 1.93136 2.64928 2.67760 1.92229 2.96383 2.93846 2.87831 2.09597 2.98525 2.09635 2.93460 2.09059 2.09150 2.92885 2.89766 2.09742 2.85232 2.09039 2.09476 2.10868 2.09243 2.66742 2.66226 2.71932 2.69640 2.63278 2.11216 2.08880 2.08989 2.67406 2.70395 2.07301 2.05746 2.98021 2.92221 2.09246 2.93487 2.93278 2.93376 2.67309 2.07036 2.07177 2.08411 2.09098 2.08674 2.09141 2.08812 2.08998 2.09193 2.08962 2.08985 2.08854 2.08741 2.09051 2.00048 2.00093 1.97577 2.15547 2.06452 2.06052 1.91039 2.19440 2.17836 1.92819 1.94476 1.85216 1.94404 1.87648 1.91466 1.89087 1.99422 1.86218 1.98419 1.86307 1.86066 1.93321 1.92761 1.90967 1.90370 1.92593 1.86251 1.91803 1.92116 1.89316 1.92001 1.88198 1.92893 1.91019 1.90641 1.91064 1.94821 1.92672 1.86089 1.93215 1.98297 1.88119 1.88804 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0.00006 -0.00002 -0.00005 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00003 -0.00004 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00009 0.00009 0.00021 -0.00001 0.00005 -0.00010 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00004 -0.00007 0.00007 -0.00002 0.00002 -0.00003 0.00005 -0.00002 0.00000 -0.00009 0.00004 0.00001 -0.00005 -0.00007 0.00000 0.00010 0.00000 0.00002 0.00004 -0.00006 -0.00003 0.00003 0.00003 -0.00001 -0.00002 0.00006 -0.00002 -0.00001 0.00004 -0.00004 0.00004 -0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00007 0.00009 -0.00002 0.00007 -0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00022 -0.00022 -0.00004 0.00009 -0.00017 0.00011 -0.00008 0.00009 0.00007 0.00005 -0.00007 -0.00005 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00019 -0.00017 0.00005 -0.00007 0.00003 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00004 -0.00013 0.00006 0.00003 0.00001 0.00006 -0.00003 0.00009 -0.00006 -0.00013 -0.00001 0.00011 0.00001 0.00003 -0.00002 -0.00005 -0.00048 -0.00052 -0.00056 0.00005 0.00003 0.00007 0.00049 0.00048 0.00051 -0.00001 -0.00001 0.00002 -0.00046 -0.00045 -0.00042 0.00075 0.00083 -0.00019 -0.00012 0.00180 0.00169 0.00168 0.00274 0.00263 0.00262 0.00018 0.00008 0.00007 -0.00002 -0.00027 -0.00011 -0.00017 -0.00001 -0.00014 -0.00007 -0.00004 -0.00018 -0.00010 -0.00007 -0.00016 -0.00009 -0.00006 0.00011 0.00001 0.00002 0.00011 0.00002 0.00002 0.00014 0.00005 0.00005 0.00006 0.00016 0.00005 0.00015 0.00003 0.00013 0.00004 0.00001 0.00008 0.00002 -0.00001 0.00006 0.00002 -0.00001 0.00006 -0.00003 0.00002 0.00000 0.00002 0.00007 0.00005 0.00004 0.00009 0.00007 0.00001 0.00006 0.00003 0.00007 0.00012 0.00008 -0.00002 0.00003 0.00000 -0.00058 -0.00066 -0.00062 -0.00070 -0.00055 -0.00062 0.00006 0.00003 0.00003 0.00000 0.00005 0.00003 0.00000 0.00010 -0.00009 0.00000 -0.00009 -0.00006 0.00001 0.00004 -0.00007 -0.00005 -0.00015 -0.00014 -0.00010 -0.00002 -0.00002 0.00006 0.00026 0.00009 0.00024 0.00006 0.00014 0.00006 0.00003 -0.00005 0.00000 0.00004 -0.00003 0.00001 -0.00097 -0.00091 -0.00087 -0.00101 -0.00095 -0.00092 -0.00093 -0.00087 -0.00084 -0.00140 -0.00132 -0.00122 -0.00158 -0.00150 -0.00139 -0.00150 -0.00143 -0.00132 0.00009 0.00009 0.00006 0.00000 0.00000 -0.00003 0.00008 0.00008 0.00005 -0.00105 -0.00101 -0.00103 -0.00106 -0.00103 -0.00104 -0.00115 -0.00111 -0.00113 -0.00065 -0.00066 -0.00055 -0.00055 -0.00056 -0.00045 -0.00054 -0.00055 -0.00043 -0.00002 -0.00006 0.00006 0.00002 2.40409 2.80740 2.79424 2.78386 2.62047 2.79688 1.93137 2.64927 2.67761 1.92229 2.96381 2.93846 2.87831 2.09596 2.98533 2.09636 2.93466 2.09058 2.09149 2.92888 2.89771 2.09740 2.85227 2.09041 2.09477 2.10869 2.09242 2.66740 2.66226 2.71933 2.69639 2.63278 2.11216 2.08881 2.08990 2.67407 2.70396 2.07301 2.05746 2.98025 2.92220 2.09246 2.93484 2.93275 2.93379 2.67307 2.07036 2.07177 2.08410 2.09099 2.08674 2.09141 2.08813 2.08999 2.09192 2.08962 2.08986 2.08850 2.08741 2.09051 2.00056 2.00102 1.97598 2.15545 2.06457 2.06042 1.91039 2.19441 2.17835 1.92820 1.94478 1.85219 1.94400 1.87648 1.91465 1.89091 1.99415 1.86224 1.98418 1.86309 1.86063 1.93326 1.92759 1.90967 1.90360 1.92597 1.86252 1.91797 1.92109 1.89316 1.92012 1.88199 1.92895 1.91023 1.90635 1.91061 1.94824 1.92675 1.86088 1.93212 1.98302 1.88117 1.88804 1.91271 1.86498 2.03256 2.21150 2.03905 2.22857 2.14475 1.90970 2.07265 2.35749 1.85304 2.13896 2.12956 2.01458 1.99708 1.91038 1.91078 1.88316 1.87528 1.88376 1.84794 2.33442 2.10081 2.10447 2.09958 2.07912 1.90370 2.10213 2.27735 1.95486 1.90101 1.82573 2.00692 1.86533 1.90020 1.90479 1.95101 1.89691 1.90934 1.89582 1.90518 2.03816 2.13857 2.10644 2.13906 2.07284 2.07127 1.94318 1.95474 1.91414 1.88320 1.88230 1.88383 1.93927 1.95770 1.92068 1.88836 1.87907 1.87589 1.94630 1.95655 1.91976 1.89400 1.86919 1.87455 1.93915 1.94103 1.92561 1.87623 1.89315 1.88679 -1.03093 1.20044 -3.03120 2.92352 -1.12830 0.92325 1.03392 -1.09456 3.12559 -2.90892 1.24578 -0.81726 1.26774 -0.84802 -2.90959 -1.07238 3.09504 1.03347 0.05967 -3.06818 3.12018 -0.00767 -1.90642 2.13702 0.10762 1.31607 -0.92368 -2.95308 0.00391 -3.13092 3.13668 0.00185 -0.00562 3.13992 -3.13849 0.00705 0.98013 -1.25691 2.97984 -3.13224 0.91390 -1.13254 -1.04887 2.99727 0.95083 -0.97611 1.13480 -3.10316 3.13583 -1.03645 1.00877 1.03772 -3.13455 -1.08933 -0.46663 2.68849 1.69525 -1.43281 -2.51248 0.64263 -3.07291 1.07252 -0.95899 -0.89006 -3.02781 1.22386 1.15780 -0.97995 -3.01146 0.95076 3.06807 -1.10272 -1.17429 0.94302 3.05542 3.06823 -1.09765 1.01475 -0.95520 1.22806 -3.02785 -3.07308 -0.88982 1.13745 1.10521 -2.99471 -0.96744 -1.18710 1.94083 0.92892 -2.22633 3.00527 -0.14998 0.44548 -2.70069 2.55804 -0.58813 -1.65863 1.47838 0.03085 -3.13238 -3.12289 -0.00293 3.12139 -0.02641 -0.00663 3.12875 -0.02509 3.11988 3.13577 -0.00245 -3.12433 0.01160 -0.00089 3.13504 -3.13256 0.00456 0.00485 -3.14122 3.12412 -0.01175 -0.00993 3.13738 0.00805 -3.13944 -3.12740 0.00829 3.07942 -1.08933 1.01461 -1.02136 1.09307 -3.08616 1.08965 -3.07911 -0.97516 -3.06819 1.10474 -0.98636 1.00477 -1.10549 3.08660 -1.08707 3.08586 0.99476 -0.90885 1.20735 -2.98842 -3.04846 -0.93227 1.15515 1.15664 -3.01035 -0.92293 1.06480 -1.06290 3.13592 -3.10659 1.04890 -1.03547 -1.03431 3.12117 1.03681 1.00222 -1.08706 3.10255 -1.06825 3.12566 1.03208 3.13425 1.04497 -1.04861 0.00050 -3.13519 3.13649 0.00079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000007 0.009335 0.001656 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.284427e-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 R55 R56 R57 R58 R59 R60 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 15 15 15 16 17 17 18 19 19 19 20 20 20 21 21 22 23 23 23 24 24 24 25 25 25 26 26 26 14 6 10 15 14 19 42 16 18 43 6 7 11 27 9 28 8 29 30 10 14 31 13 32 33 34 35 12 17 13 16 18 36 37 38 21 22 39 40 20 23 41 24 25 26 22 44 45 46 47 48 49 50 51 52 53 54 55 56 57 1.2722 1.4857 1.4787 1.4732 1.3867 1.48 1.022 1.4019 1.4169 1.0172 1.5684 1.555 1.5231 1.1091 1.5797 1.1093 1.5529 1.1063 1.1068 1.5499 1.5334 1.1099 1.5094 1.1062 1.1085 1.1159 1.1073 1.4115 1.4088 1.439 1.4269 1.3932 1.1177 1.1053 1.1059 1.4151 1.4309 1.097 1.0888 1.5771 1.5464 1.1073 1.5531 1.552 1.5525 1.4145 1.0956 1.0963 1.1029 1.1065 1.1043 1.1067 1.105 1.106 1.107 1.1058 1.1059 1.1052 1.1046 1.1063 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A107 A108 A109 A110 A111 A112 A113 A114 6 6 10 14 14 19 16 16 18 6 6 6 7 7 11 2 2 2 5 5 9 5 5 5 8 8 29 7 7 7 10 10 14 6 6 6 13 13 32 2 2 2 8 8 34 5 5 12 11 11 13 9 9 12 1 1 3 2 2 2 36 36 37 4 4 12 11 11 22 4 4 13 3 3 3 20 20 23 19 19 19 24 24 25 16 16 22 17 17 21 19 19 19 46 46 47 20 20 20 49 49 50 20 20 20 52 52 53 20 20 20 55 55 56 2 2 2 3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 10 15 15 19 42 42 18 43 43 7 11 27 11 27 27 5 9 28 9 28 28 8 29 30 29 30 30 10 14 31 14 31 31 13 32 33 32 33 33 8 34 35 34 35 35 12 17 17 13 16 16 12 18 18 3 8 8 36 37 38 37 38 38 12 21 21 22 39 39 13 40 40 20 23 41 23 41 41 24 25 26 25 26 26 22 44 44 21 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 114.6188 114.645 113.2035 123.4992 118.2884 118.0592 109.4571 125.7301 124.8108 110.4773 111.4267 106.1212 111.3852 107.5142 109.7021 108.3388 114.2605 106.6949 113.686 106.746 106.6082 110.7645 110.4439 109.4159 109.0738 110.3477 106.714 109.8949 110.0742 108.4699 110.0087 107.8297 110.5196 109.4459 109.2291 109.4717 111.6242 110.3927 106.6212 110.7038 113.6157 107.7843 108.177 109.5881 106.8578 116.455 126.712 116.8289 127.6885 122.8839 109.418 118.755 135.0737 106.1709 122.5575 122.0092 115.4284 114.4202 109.4578 109.4786 107.899 107.4465 107.9331 105.8787 133.7521 120.3681 120.578 120.2961 119.1249 109.0745 120.4428 130.4822 111.9927 108.9327 104.6087 114.9825 106.8851 108.8667 109.1414 111.7794 108.6809 109.3943 108.6263 109.1619 116.7778 122.5331 120.6883 122.559 118.7653 118.6748 111.3252 112.008 109.6695 107.9037 107.846 107.9368 111.1123 112.168 110.0452 108.1951 107.6619 107.4826 111.5222 112.0984 109.9926 108.5178 107.0931 107.4055 111.1001 111.2163 110.3371 107.5004 108.463 108.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 10 10 10 15 15 15 6 6 6 15 15 15 6 6 6 10 10 10 19 19 42 42 14 14 14 42 42 42 18 18 43 43 16 16 43 43 7 7 7 11 11 11 27 27 27 6 6 6 11 11 11 27 27 27 6 6 7 7 27 27 2 2 2 5 5 5 28 28 28 5 5 5 29 29 29 30 30 30 7 7 7 14 14 14 31 31 31 7 7 10 10 31 31 6 6 32 32 33 33 5 5 17 17 5 5 12 12 11 11 16 16 11 11 13 13 9 9 12 12 4 4 12 12 11 11 39 39 3 3 3 23 23 23 41 41 41 3 3 3 20 20 20 41 41 41 19 19 19 25 25 25 26 26 26 19 19 19 24 24 24 26 26 26 19 19 19 24 24 24 25 25 25 16 16 44 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 15 15 14 14 14 14 19 19 19 19 19 19 16 16 16 16 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 12 12 12 12 17 17 17 17 13 13 13 13 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 22 22 22 5 9 28 5 9 28 8 34 35 8 34 35 36 37 38 36 37 38 1 8 1 8 20 23 41 20 23 41 12 21 12 21 13 40 13 40 2 9 28 2 9 28 2 9 28 8 29 30 8 29 30 8 29 30 12 17 12 17 12 17 13 32 33 13 32 33 13 32 33 10 14 31 10 14 31 10 14 31 2 34 35 2 34 35 2 34 35 1 3 1 3 1 3 12 18 12 18 12 18 13 16 13 16 22 39 22 39 9 18 9 18 4 21 4 21 4 40 4 40 22 44 22 44 21 45 21 45 24 25 26 24 25 26 24 25 26 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 55 56 57 55 56 57 55 56 57 17 45 17 -59.0696 68.7809 -173.672 167.5326 -64.6169 52.9302 59.2366 -62.7157 179.0791 -166.6971 71.3506 -46.8546 72.637 -48.5874 -166.7087 -61.4168 177.3587 59.2374 3.3755 -175.8415 178.7845 -0.4326 -109.333 122.3455 6.0699 75.2482 -53.0734 -169.3489 0.2137 -179.3931 179.7143 0.1075 -0.3064 179.9107 -179.8126 0.4045 56.1657 -72.0116 170.7344 -179.4543 52.3683 -64.8856 -60.0866 171.736 54.4821 -55.9331 65.0186 -177.7992 179.6632 -59.3851 57.7971 59.4489 -179.5994 -62.4172 -26.7393 154.0299 97.1282 -82.1026 -143.9563 36.8129 -176.0669 61.45 -54.9507 -50.9977 -173.4807 70.1185 66.3363 -56.1468 -172.5475 54.4766 175.7863 -63.1809 -67.2829 54.0269 175.0597 175.7947 -62.8955 58.1373 -54.7293 70.3594 -173.4846 -176.0784 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 322.2548999999998 AuxInfo=1/0/N:23,24,25,26,15,22,17,21,7,9,18,10,19,13,8,11,5,16,6,12,14,20,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,11.3,14.3,16.3,18.3,20.3,21.3,26.1/rA:57O1NNNCCCCCCC3C3C3C3CC3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s1s3s8;s2;s4s12;s11;s4s13;s3;s19;s16;s17s21;s19;s20;s20;s20;s5;s6;s7;s7;s8;s9;s9;s10;s10;s15;s15;s15;s17;s18;s19;s3;s4;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3737054 0.0978430 0.0862558 -9.92936 -9.92761 -9.92233 -9.92143 -9.90878 -9.90667 -9.90250 -9.90083 -9.89947 -9.89470 -9.89463 -9.89317 -9.89070 -9.89026 -9.88901 -9.88318 -9.88251 -9.88006 -9.87915 -9.87527 -9.86777 -0.95840 -0.88609 -0.83323 -0.83170 -0.77182 -0.74303 -0.73385 -0.72341 -0.69019 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AuxInfo=1/0/N:23,24,25,26,15,22,17,21,7,9,18,10,19,13,8,11,5,16,6,12,14,20,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,11.3,14.3,16.3,18.3,20.3,21.3,26.1/rA:57O1NNNCCCCCCC3C3C3C3CC3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s1s3s8;s2;s4s12;s11;s4s13;s3;s19;s16;s17s21;s19;s20;s20;s20;s5;s6;s7;s7;s8;s9;s9;s10;s10;s15;s15;s15;s17;s18;s19;s3;s4;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4101316 0.0903378 0.0818707 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= 310 310 310 310 310 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 23871 NPrTT= 119955 LenC2= 19555 LenP2D= 59496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.18D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 307 307 307 308 308 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1094.40302316756 -1094.46991906376 -0.066895896197 -1094.80823537759 -0.338316313838 -1093.56793793655 1.240297441043 -1094.82529532617 -1.257357389621 -1094.95811026877 -0.132814942597 -1094.96079637132 -0.002686102552 -1094.96108992354 -0.000293552217 -1094.96118116886 -0.000091245326 -1094.96143083876 -0.000249669898 -1094.96144180443 -0.000010965672 -1094.96143744154 0.000004362892 -1094.96144274144 -0.000005299900 -1094.96144293675 -0.000000195313 -1094.96144294101 -0.000000004259 -1094.96144294123 -0.000000000220 -1094.96144294133 -0.000000000100 -1094.96144294 17 1.090055931847e+03 -7.300758744055e+03 2.738842025031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333580 IEndB= 333580 NGot= 402653184 MDV= 402440251 LenX= 402440251 LenY= 402336126 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.06730421e-01 -5.48472157e-01 2.22117318e-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 55 56 57 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007606533 0.032333581 -0.060384956 0.001872959 0.010884254 -0.010404416 -0.007433725 0.003799564 -0.013586017 -0.017944217 0.010090741 0.007551402 0.004249776 -0.000664114 0.007258970 -0.003493380 0.002319223 0.011854651 0.000408337 -0.001282898 -0.001009563 -0.008563378 0.005251917 -0.000909879 -0.007043223 0.009689689 -0.006743030 0.002495055 0.000016227 0.009973730 0.000264948 0.013125460 -0.003161489 0.009030162 0.000551807 -0.007242765 0.001687821 -0.009234454 0.005379631 0.001710713 -0.030651396 0.056973038 -0.005362648 -0.006146249 0.013047408 0.000148771 0.001804634 -0.001670681 0.002483982 -0.010197328 0.004101560 0.004584332 -0.012054536 0.004336922 0.003743543 0.003503087 -0.001549467 0.000416342 0.002136131 -0.004747462 0.011820709 0.007822004 -0.014428186 -0.011097661 -0.009375965 0.013673538 0.000165622 -0.003299601 -0.006317264 -0.001532965 -0.000883226 0.000152256 -0.001215593 -0.001255841 -0.000228204 0.001475773 0.002849747 -0.001305127 0.000031568 0.001144727 -0.007075872 -0.005808628 -0.002314701 -0.005531877 -0.000857936 0.000905860 0.001055018 0.000449393 -0.000698814 0.001204793 0.001994318 -0.000993423 -0.005665721 -0.000678615 0.000563573 0.000573997 -0.000178589 0.001263730 0.001766562 -0.000109182 -0.000384074 0.000620198 0.003573253 -0.001925563 0.000395826 0.001328876 0.001560915 -0.008817618 0.002674319 -0.000610672 0.000924654 -0.001674256 0.001350382 -0.000763729 -0.005118393 -0.001456228 0.005649023 0.005238865 0.006433769 -0.007734446 0.002744226 -0.003863050 0.013995713 0.004412796 -0.001590673 0.007298222 0.014178149 -0.006093212 -0.007135349 0.006047358 -0.006681148 -0.000416131 0.001209396 -0.003881808 0.001579510 -0.003361130 -0.002110990 -0.002875897 0.000264641 -0.003197626 0.006320221 0.004321027 0.000704009 -0.001777989 0.001715943 0.003103941 -0.006663178 -0.000836539 -0.006708391 -0.000376161 -0.005435676 0.002805412 0.003832116 0.006371351 0.002992374 0.005283164 -0.000800412 -0.007024467 0.000158856 -0.005552964 0.002373323 0.001762037 0.000952514 0.001426821 -0.005618305 0.005365526 0.000907438 0.004369265 -0.007726719 0.000866108 0.003048497 0.060384956 0.009105540 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1094.97326869511 -1094.97330657838 -0.000037883266 -1094.97386475042 -0.000558172045 -1094.97386316369 0.000001586727 -1094.97386839227 -0.000005228580 -1094.97387383917 -0.000005446901 -1094.97387492750 -0.000001088322 -1094.97387495367 -0.000000026170 -1094.97387495482 -0.000000001151 -1094.97387495493 -0.000000000117 -1094.97387495500 -0.000000000063 -1094.97387495 11 1.089298683716e+03 -7.251448296865e+03 2.714667319481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333580 IEndB= 333580 NGot= 402653184 MDV= 402440251 LenX= 402440251 LenY= 402336126 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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-9.906142 -9.906082 -9.899302 -9.897308 -9.897267 -9.893230 -9.890575 -9.890124 -9.889492 -9.887396 -9.886203 -9.883778 -9.883399 -9.880884 -9.872246 -0.931961 -0.885855 -0.836629 -0.835790 -0.765285 -0.740624 -0.728119 -0.719245 -0.688115 -0.667179 -0.662470 -0.650256 -0.622715 -0.616518 -0.612847 -0.606146 -0.582715 -0.568932 -0.551349 -0.538320 -0.530510 -0.523521 -0.500491 -0.485570 -0.466827 -0.464933 -0.437563 -0.430944 -0.425905 -0.423366 -0.416574 -0.411353 -0.406477 -0.394850 -0.389486 -0.379928 -0.376638 -0.373952 -0.368628 -0.363008 -0.358416 -0.357585 -0.354036 -0.351613 -0.345532 -0.339403 -0.335020 -0.331660 -0.328868 -0.325860 -0.321895 -0.315092 -0.314179 -0.310666 -0.309986 -0.297919 -0.288720 -0.285488 -0.281741 -0.276445 -0.275060 -0.272948 -0.269149 -0.259619 -0.227563 -0.206367 -0.191912 -0.191423 -0.170311 -0.150398 -0.034571 -0.013789 -0.002018 0.033191 0.050687 0.055960 0.076137 0.084263 0.094005 0.098781 0.101688 0.105282 0.109349 0.111861 0.114229 0.116355 0.119045 0.122762 0.125454 0.129554 0.130697 0.134533 0.137312 0.142669 0.146017 0.147861 0.150574 0.158832 0.162183 0.163113 0.164628 0.167576 0.170906 0.173080 0.176440 0.179271 0.181846 0.188495 0.194548 0.195510 0.197585 0.200551 0.205387 0.206203 0.211872 0.213569 0.219680 0.223409 0.227721 0.232084 0.233928 0.240936 0.242499 0.249870 0.253865 0.260229 0.263961 0.269718 0.272206 0.277751 0.278765 0.282449 0.290821 0.293091 0.298636 0.300350 0.304374 0.314306 0.317745 0.326193 0.331044 0.335759 0.341776 0.345163 0.350007 0.355634 0.363873 0.365557 0.369759 0.374401 0.376405 0.379427 0.384651 0.386668 0.391325 0.396088 0.397791 0.400896 0.404670 0.410483 0.414347 0.422684 0.425778 0.429232 0.432801 0.439598 0.442586 0.457631 0.462887 0.464082 0.469694 0.477435 0.492887 0.494487 0.502589 0.511541 0.520873 0.522002 0.525142 0.533777 0.537703 0.543988 0.552087 0.561792 0.571083 0.578498 0.585932 0.593994 0.603866 0.609983 0.619262 0.628715 0.641924 0.647810 0.657913 0.666670 0.681390 0.708464 0.721130 0.735211 0.759854 0.768706 0.781526 0.791257 0.808840 0.813649 0.827727 0.838548 0.847136 0.857170 0.861940 0.873193 0.890407 0.896381 0.912726 0.924681 0.939712 0.943598 0.955070 0.958602 0.966159 0.977190 0.983458 0.991455 1.000067 1.019348 1.032886 1.045821 1.049101 1.051304 1.062250 1.071111 1.084348 1.087060 1.097692 1.103295 1.109739 1.112980 1.120450 1.127967 1.144544 1.147350 1.163765 1.170675 1.172832 1.181761 1.188385 1.201982 1.211546 1.224113 1.231890 1.250632 1.256429 1.267984 1.278613 1.288697 1.304991 1.311116 1.320213 1.334916 1.348788 1.403564 1.447738 1.477088 1.494442 1.508736 1.548721 1.585617 1.611544 1.779089 22.338320 22.483597 22.493232 22.530606 22.566733 22.582815 22.606063 22.609122 22.617313 22.640018 22.647759 22.652831 22.657464 22.667441 22.682522 22.687365 22.704560 22.709960 22.720384 22.746785 22.783627 22.835511 31.502319 31.525954 31.582516 41.599854 29.117450 22.045851 22.045014 22.048674 15.956593 15.959405 15.953672 15.956003 15.959483 15.961097 15.957522 15.956152 15.957541 15.956836 15.955048 15.953850 15.956790 15.956379 15.953021 15.956662 15.956209 15.955021 15.956494 15.949281 15.956479 15.956297 2.431079 1.808039 1.996936 1.744251 1.539165 1.423767 1.493904 1.476054 1.576541 1.452500 1.586547 1.648756 1.517227 1.329965 1.390401 1.466777 1.479626 1.481223 1.472610 1.437935 1.507760 1.569330 1.449462 1.404086 1.470734 1.188043 1.300486 1.122469 1.293615 1.239623 1.374725 1.094129 1.224705 1.100850 1.053992 1.137141 1.059100 1.169488 1.211043 1.364824 1.316315 1.278209 1.384942 1.227130 1.056340 1.535240 1.120947 1.073640 1.301753 1.365464 1.477797 1.297372 1.174880 1.373450 1.188279 1.330807 1.336903 1.290616 1.295954 1.380401 1.279256 1.314146 1.405098 1.519415 1.250849 1.991528 1.868162 1.696121 1.408963 1.727639 1.497100 2.100301 1.628291 1.543062 1.207907 1.245390 1.047012 1.191598 1.056423 1.134534 1.207826 1.146596 1.330561 1.129757 1.192913 1.252798 1.136814 1.403699 1.035122 1.600322 1.310342 1.178757 1.250466 1.277024 1.217009 1.380076 1.240624 1.192077 1.293337 1.272674 1.282786 1.095398 1.114950 1.093972 1.431425 1.233605 1.108045 1.246773 1.271491 1.321626 1.223208 1.505250 1.273255 1.308362 1.480142 1.298781 1.592897 1.764691 1.315445 1.254589 1.531426 1.461498 1.586920 1.581845 1.290695 1.728149 1.600220 1.427032 1.485691 1.492046 1.344032 1.662790 1.592559 1.632999 1.338603 1.311499 1.646910 1.627568 1.493960 1.703024 1.653425 1.698186 1.629889 1.897679 1.723252 1.956627 1.812274 1.811198 2.241896 1.818001 1.906506 1.747897 1.934869 2.064139 1.337342 1.833403 2.154001 2.013531 2.094673 1.641243 1.903055 2.436703 2.343061 2.081576 2.437467 2.168899 2.238751 1.934437 2.466959 2.147614 2.208611 2.333491 2.069235 1.814587 2.198088 2.411445 2.133426 2.070662 2.165660 1.935932 2.129028 1.980656 2.319804 1.984421 2.223072 1.935872 2.072557 1.995556 2.186554 1.859882 2.254970 2.234780 2.691424 2.076541 2.205533 2.560679 2.561961 2.483135 2.153854 2.282945 2.290891 2.485240 2.439277 2.470701 2.548484 2.611351 2.603306 2.881340 2.609323 2.667232 2.612087 2.597777 2.801004 2.808191 2.822902 2.795602 2.876298 3.022803 2.913667 3.071216 2.958325 2.757901 2.907472 2.995648 2.892636 2.892776 2.646458 2.734555 2.710128 2.715308 2.755313 2.931923 2.731718 2.726636 2.830283 2.787076 2.662589 2.841027 2.702051 2.725306 2.753175 2.769507 2.679031 2.729285 2.721304 2.759087 2.710353 2.854918 2.719231 2.697248 2.999949 2.816486 2.764451 2.852141 2.798151 2.710078 2.894774 3.037196 2.937848 2.812263 2.974752 2.981984 2.997143 3.731829 3.080868 3.182752 3.670388 3.376524 3.869806 5.207871 57.409496 57.411517 57.409361 57.408740 57.394182 57.407366 57.406932 57.401404 57.405261 57.404124 57.400150 57.398672 57.397289 57.396698 57.382078 57.396742 57.395271 57.388604 57.399143 57.392810 57.393305 57.390360 80.072091 80.072801 80.070956 105.842331 1.089298683716D+03 PT25334.600S 2018-04-21T23:25:45.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13241 0.85928 0.96701 0.83882 1.22013 1.13408 1.06743 0.41166 0.36797 0.23386 1.15946 0.83077 0.83055 0.79404 0.91747 0.89290 1.17973 0.06078 0.04517 0.35590 1.15918 0.83107 0.82112 0.73849 1.02207 1.07183 1.01371 0.25220 0.29426 0.20986 1.15912 0.83118 0.82592 0.72026 1.04711 1.00447 1.06927 0.24474 0.19743 0.30475 1.17428 0.81394 0.71567 0.65931 0.86835 0.86188 0.90543 0.01809 0.02761 0.19447 1.17442 0.81400 0.72520 0.62862 0.83962 0.84295 0.88053 0.09096 0.06250 0.12340 1.17429 0.81406 0.72234 0.64605 0.85715 0.89208 0.91351 0.10342 0.19530 0.21314 1.17427 0.81396 0.72021 0.60977 0.86867 0.87434 0.89955 0.09384 0.02185 0.10493 1.17419 0.81409 0.71739 0.67086 0.89922 0.91049 0.89108 0.22294 0.18804 0.12782 1.17433 0.81411 0.72758 0.67306 0.83972 0.88966 0.89814 0.11846 0.12862 0.21474 1.17432 0.81373 0.75490 0.36649 0.86962 0.89985 0.84737 -0.14332 -0.07893 -0.03127 1.17423 0.81365 0.74373 0.50906 0.89038 0.89235 0.87641 0.07268 0.06407 0.19213 1.17424 0.81384 0.74731 0.35299 0.88524 0.89093 0.86365 -0.06019 -0.07469 0.01620 1.17450 0.81390 0.78558 0.27428 0.85435 0.79378 0.85446 0.11792 0.08737 0.06970 1.17428 0.81428 0.73463 0.69329 0.93814 0.80427 0.94111 0.23685 0.10706 0.21736 1.17430 0.81391 0.75814 0.31016 0.85823 0.92342 0.82071 0.07835 -0.03136 0.08073 1.17430 0.81403 0.74518 0.56010 0.88202 0.89771 0.86693 0.23439 0.09999 0.25204 1.17432 0.81415 0.74653 0.54054 0.88690 0.81379 0.90753 0.16843 0.15905 0.24421 1.17440 0.81407 0.72780 0.59208 0.79658 0.88399 0.89135 -0.00337 0.04246 0.12502 1.17439 0.81405 0.72909 0.46100 0.84955 0.86362 0.85227 -0.00940 -0.04495 -0.04525 1.17429 0.81413 0.74536 0.52859 0.90019 0.89044 0.85961 0.17917 0.12561 0.15924 1.17438 0.81413 0.75344 0.50343 0.86878 0.90320 0.84728 0.04244 0.15329 0.13828 1.17420 0.81427 0.72394 0.70107 0.93271 0.87269 0.92390 0.26072 0.13537 0.23705 1.17423 0.81423 0.72512 0.70463 0.89092 0.92254 0.90730 0.18559 0.22595 0.20511 1.17422 0.81424 0.72449 0.70370 0.92182 0.91708 0.88508 0.25787 0.21313 0.15813 1.17423 0.81423 0.72544 0.70011 0.92471 0.86748 0.92948 0.21710 0.13491 0.24737 0.50911 0.25567 0.51203 0.24835 0.51212 0.23465 0.51605 0.25520 0.50914 0.25142 0.51385 0.25776 0.51107 0.25188 0.51114 0.26128 0.51344 0.26810 0.51770 0.27753 0.51483 0.26022 0.51424 0.25765 0.52196 0.23759 0.52197 0.20553 0.50180 0.24556 0.50245 0.20941 0.50372 0.20039 0.52075 0.24721 0.51954 0.26496 0.51482 0.25353 0.51639 0.27344 0.51182 0.24871 0.51505 0.26294 0.51728 0.26425 0.51489 0.26915 0.51747 0.27518 0.51683 0.26347 0.51377 0.26237 0.51326 0.25452 0.51557 0.26651 0.51593 0.27233 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 55 56 57 O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.232647 -0.066767 -0.413789 -0.404266 -0.239018 -0.182204 -0.531356 -0.181400 -0.616130 -0.478424 0.527246 -0.228700 0.390474 0.174173 -0.661271 0.213400 -0.526699 -0.455432 -0.044388 0.355623 -0.376642 -0.198653 -0.775922 -0.755621 -0.769754 -0.735048 0.235219 0.239622 0.253234 0.228750 0.239438 0.228386 0.237048 0.227572 0.218465 0.204768 0.224947 0.228111 0.240450 0.272497 0.252641 0.288135 0.295888 0.232039 0.215493 0.231646 0.210169 0.239477 0.222008 0.218465 0.215964 0.207357 0.219697 0.223855 0.232219 0.217911 0.211740 0.00000 -9.93234 -9.92808 -9.92296 -9.92227 -9.91332 -9.91158 -9.90614 -9.90608 -9.89930 -9.89731 -9.89727 -9.89323 -9.89057 -9.89012 -9.88949 -9.88740 -9.88620 -9.88378 -9.88340 -9.88088 -9.87225 -0.93196 -0.88586 -0.83663 -0.83579 -0.76528 -0.74062 -0.72812 -0.71925 -0.68811 -0.66718 -0.66247 -0.65026 -0.62272 -0.61652 -0.61285 -0.60615 -0.58271 -0.56893 -0.55135 -0.53832 -0.53051 -0.52352 -0.50049 -0.48557 -0.46683 -0.46493 -0.43756 -0.43094 -0.42590 -0.42337 -0.41657 -0.41135 -0.40648 -0.39485 -0.38949 -0.37993 -0.37664 -0.37395 -0.36863 -0.36301 -0.35842 -0.35759 -0.35404 -0.35161 -0.34553 -0.33940 -0.33502 -0.33166 -0.32887 -0.32586 -0.32190 -0.31509 -0.31418 -0.31067 -0.30999 -0.29792 -0.28872 -0.28549 -0.28174 -0.27644 -0.27506 -0.27295 -0.26915 -0.25962 -0.22756 -0.20637 -0.19191 -0.19142 -0.17031 -0.15040 -0.03457 -0.01379 -0.00202 0.03319 0.05069 0.05596 0.07614 0.08426 0.09400 0.09878 0.10169 0.10528 0.10935 0.11186 0.11423 0.11635 0.11905 0.12276 0.12545 0.12955 0.13070 0.13453 0.13731 0.14267 0.14602 0.14786 0.15057 0.15883 0.16218 0.16311 0.16463 0.16758 0.17091 0.17308 0.17644 0.17927 0.18185 0.18850 0.19455 0.19551 0.19759 0.20055 0.20539 0.20620 0.21187 0.21357 0.21968 0.22341 0.22772 0.23208 0.23393 0.24094 0.24250 0.24987 0.25387 0.26023 0.26396 0.26972 0.27221 0.27775 0.27877 0.28245 0.29082 0.29309 0.29864 0.30035 0.30437 0.31431 0.31775 0.32619 0.33104 0.33576 0.34178 0.34516 0.35001 0.35563 0.36387 0.36556 0.36976 0.37440 0.37640 0.37943 0.38465 0.38667 0.39133 0.39609 0.39779 0.40090 0.40467 0.41048 0.41435 0.42268 0.42578 0.42923 0.43280 0.43960 0.44259 0.45763 0.46289 0.46408 0.46969 0.47744 0.49289 0.49449 0.50259 0.51154 0.52087 0.52200 0.52514 0.53378 0.53770 0.54399 0.55209 0.56179 0.57108 0.57850 0.58593 0.59399 0.60387 0.60998 0.61926 0.62871 0.64192 0.64781 0.65791 0.66667 0.68139 0.70846 0.72113 0.73521 0.75985 0.76871 0.78153 0.79126 0.80884 0.81365 0.82773 0.83855 0.84714 0.85717 0.86194 0.87319 0.89041 0.89638 0.91273 0.92468 0.93971 0.94360 0.95507 0.95860 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2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 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-0.000001111 0.000000591 0.000002984 0.000003440 0.000001196 -0.000000270 0.000002444 -0.000001809 0.000001181 0.000000719 0.000001513 -0.000001210 -0.000000789 0.000002452 0.000003286 0.000000695 0.000004598 0.000001656 0.000007911 -0.000003564 -0.000014635 0.000001524 0.000000959 0.000002290 -0.000003393 0.000002974 0.000003556 -0.000004313 -0.000001519 0.000000260 -0.000000251 -0.000002014 -0.000008513 0.000008314 0.000002468 0.000003211 0.000002378 -0.000000494 0.000001044 -0.000001470 0.000000461 -0.000003116 0.000000670 -0.000000460 -0.000003058 0.000002220 -0.000000939 0.000000556 -0.000000474 0.000003580 -0.000002705 -0.000007023 -0.000012522 0.000000216 0.000005026 -0.000002730 -0.000003975 0.000003490 -0.000001778 0.000000898 0.000001341 0.000000216 -0.000004128 0.000000649 -0.000006866 -0.000005239 0.000000470 322.2548999999998 AuxInfo=1/0/N:23,24,25,26,15,22,17,21,7,9,18,10,19,13,8,11,5,16,6,12,14,20,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,11.3,14.3,16.3,18.3,20.3,21.3,26.1/rA:57O1NNNCCCCCCC3C3C3C3CC3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s1s3s8;s2;s4s12;s11;s4s13;s3;s19;s16;s17s21;s19;s20;s20;s20;s5;s6;s7;s7;s8;s9;s9;s10;s10;s15;s15;s15;s17;s18;s19;s3;s4;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000297060 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C22H31N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2548999999998 0 1 AuxInfo=1/0/N:23,24,25,26,15,22,17,21,7,9,18,10,19,13,8,11,5,16,6,12,14,20,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,11.3,14.3,16.3,18.3,20.3,21.3,26.1/rA:57O1NNNCCCCCCC3C3C3C3CC3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s1s3s8;s2;s4s12;s11;s4s13;s3;s19;s16;s17s21;s19;s20;s20;s20;s5;s6;s7;s7;s8;s9;s9;s10;s10;s15;s15;s15;s17;s18;s19;s3;s4;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8176.inp" -scrdir="/scratch/" chk=000297060-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000297060 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000136 0.000040 0.077993 0.022898 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.047656e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2352.5084256560 322 748 322 96 96 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 57 57 57 1.00e+00 60 F C22H31N3O 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 0 0 0 322.2548999999998 AuxInfo=1/0/N:23,24,25,26,15,22,17,21,7,9,18,10,19,13,8,11,5,16,6,12,14,20,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,11.3,14.3,16.3,18.3,20.3,21.3,26.1/rA:57O1NNNCCCCCCC3C3C3C3CC3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s1s3s8;s2;s4s12;s11;s4s13;s3;s19;s16;s17s21;s19;s20;s20;s20;s5;s6;s7;s7;s8;s9;s9;s10;s10;s15;s15;s15;s17;s18;s19;s3;s4;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4101316 0.0903378 0.0818707 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= 23871 NPrTT= 119955 LenC2= 19555 LenP2D= 59496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.18D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 305 305 306 307 308 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1094.42987451932 -1094.43792165746 -0.008047138147 -1094.77939604623 -0.341474388766 -1094.45655472507 0.322841321163 -1094.93203950523 -0.475484780159 -1094.96659367223 -0.034554167002 -1094.97305378767 -0.006460115445 -1094.97360213790 -0.000548350224 -1094.97361814913 -0.000016011238 -1094.97382562875 -0.000207479612 -1094.97383486574 -0.000009236991 -1094.97383162647 0.000003239270 -1094.97383613164 -0.000004505167 -1094.97383622537 -0.000000093730 -1094.97383622986 -0.000000004491 -1094.97383623018 -0.000000000320 -1094.97383623020 -0.000000000021 -1094.97383623025 -0.000000000058 -1094.97383623 18 1.089298856167e+03 -7.251448549754e+03 2.714667431700e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334120 IEndB= 334120 NGot= 402653184 MDV= 402439711 LenX= 402439711 LenY= 402335586 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 402652288 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 4.04D+02 9.23D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 1.09D+02 2.42D+00. 171 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 3.96D-01 4.52D-02. 171 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 1.02D-04 7.76D-04. 93 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 1.15D-08 7.07D-06. 4 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 9.09D-13 6.55D-08. 3 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 1.98D-15 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 784 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.261 12.623 259.031 -26.845 25.309 206.234 474.059 14.506 454.246 -85.645 83.217 424.146 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13331.500S 2018-04-22T00:21:40.000+02:00 -18.71947 -14.03490 -14.01740 -13.98108 -9.98735 -9.93234 -9.92808 -9.92295 -9.92226 -9.91332 -9.91158 -9.90614 -9.90608 -9.89930 -9.89731 -9.89727 -9.89323 -9.89057 -9.89011 -9.88950 -9.88740 -9.88621 -9.88377 -9.88339 -9.88089 -9.87225 -0.93196 -0.88585 -0.83663 -0.83579 -0.76529 -0.74062 -0.72812 -0.71924 -0.68811 -0.66718 -0.66247 -0.65025 -0.62271 -0.61652 -0.61285 -0.60614 -0.58271 -0.56893 -0.55135 -0.53832 -0.53051 -0.52352 -0.50049 -0.48557 -0.46683 -0.46493 -0.43756 -0.43094 -0.42590 -0.42336 -0.41657 -0.41135 -0.40648 -0.39485 -0.38949 -0.37993 -0.37664 -0.37395 -0.36863 -0.36301 -0.35842 -0.35758 -0.35404 -0.35161 -0.34553 -0.33940 -0.33502 -0.33166 -0.32887 -0.32586 -0.32190 -0.31509 -0.31418 -0.31067 -0.30999 -0.29792 -0.28872 -0.28549 -0.28174 -0.27645 -0.27506 -0.27295 -0.26915 -0.25962 -0.22756 -0.20637 -0.19191 -0.19142 -0.17031 -0.15040 -0.03457 -0.01379 -0.00202 0.03319 0.05069 0.05596 0.07614 0.08427 0.09401 0.09878 0.10169 0.10528 0.10935 0.11186 0.11423 0.11634 0.11905 0.12276 0.12546 0.12955 0.13070 0.13453 0.13732 0.14267 0.14602 0.14787 0.15058 0.15884 0.16219 0.16312 0.16463 0.16758 0.17091 0.17309 0.17645 0.17927 0.18185 0.18850 0.19455 0.19551 0.19759 0.20055 0.20539 0.20621 0.21188 0.21357 0.21968 0.22341 0.22773 0.23209 0.23393 0.24094 0.24250 0.24987 0.25387 0.26023 0.26396 0.26972 0.27222 0.27776 0.27877 0.28245 0.29082 0.29310 0.29862 0.30034 0.30438 0.31431 0.31775 0.32620 0.33104 0.33577 0.34179 0.34517 0.35001 0.35563 0.36387 0.36556 0.36976 0.37440 0.37640 0.37943 0.38466 0.38665 0.39133 0.39610 0.39778 0.40089 0.40468 0.41050 0.41435 0.42269 0.42579 0.42923 0.43280 0.43960 0.44259 0.45763 0.46289 0.46409 0.46970 0.47744 0.49289 0.49448 0.50258 0.51155 0.52088 0.52202 0.52514 0.53379 0.53771 0.54400 0.55211 0.56181 0.57109 0.57852 0.58594 0.59400 0.60387 0.60999 0.61927 0.62875 0.64193 0.64782 0.65791 0.66667 0.68139 0.70847 0.72115 0.73521 0.75987 0.76871 0.78153 0.79126 0.80884 0.81365 0.82774 0.83855 0.84714 0.85717 0.86195 0.87319 0.89041 0.89638 0.91273 0.92468 0.93971 0.94360 0.95508 0.95860 0.96617 0.97720 0.98345 0.99145 1.00007 1.01935 1.03290 1.04583 1.04910 1.05131 1.06225 1.07111 1.08434 1.08706 1.09769 1.10329 1.10974 1.11298 1.12045 1.12796 1.14454 1.14737 1.16377 1.17068 1.17283 1.18177 1.18839 1.20198 1.21155 1.22411 1.23191 1.25064 1.25643 1.26798 1.27861 1.28870 1.30500 1.31112 1.32022 1.33491 1.34879 1.40356 1.44773 1.47710 1.49445 1.50873 1.54871 1.58562 1.61155 1.77909 22.33832 22.48360 22.49323 22.53061 22.56673 22.58281 22.60606 22.60912 22.61731 22.64002 22.64776 22.65283 22.65746 22.66744 22.68252 22.68737 22.70456 22.70996 22.72039 22.74678 22.78363 22.83551 31.50232 31.52596 31.58251 41.59985 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 55 56 57 O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.274138 -0.069886 -0.400359 -0.405119 -0.225965 -0.172787 -0.513519 -0.170488 -0.611867 -0.464724 0.492461 -0.201979 0.370992 0.177319 -0.649473 0.227752 -0.508474 -0.444173 -0.034852 0.333087 -0.373126 -0.204457 -0.761843 -0.738964 -0.751945 -0.715248 0.228428 0.239225 0.261589 0.222744 0.211742 0.222093 0.240439 0.230441 0.205106 0.196163 0.223686 0.222594 0.232283 0.263469 0.252908 0.288858 0.300816 0.225461 0.212779 0.234249 0.206563 0.235322 0.218431 0.213500 0.212876 0.205082 0.215499 0.218836 0.227113 0.219012 0.204467 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N N C C C C C C C C C C C C C C C C C C C C C C -0.274138 -0.069886 -0.111501 -0.104303 0.002463 0.066438 -0.029186 0.041255 -0.149336 -0.029177 0.492461 -0.201979 0.370992 0.177319 -0.007030 0.227752 -0.276191 -0.180704 0.218056 0.333087 -0.147665 0.008322 -0.085708 -0.094156 -0.112528 -0.064657 0.00000 -9.22858322e-02 -2.82465243e-02 -5.61683668e-01 3.15260919e+02 1.26230274e+01 2.59031209e+02 -2.68445576e+01 2.53085583e+01 2.06234460e+02 -8.3429 -3.5001 -0.0007 -0.0001 0.0004 10.0265 17.2470 27.6730 36.9746 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0217 27.5737 36.2437 47.1400 62.4678 68.1650 89.0075 125.9480 140.3468 156.1509 177.9269 185.0522 188.0724 205.0101 218.6124 228.4205 232.1358 241.5177 256.6890 268.2879 272.0659 276.1287 294.1524 305.7121 322.4050 348.9389 355.7861 369.9688 375.3716 392.3394 419.2361 440.2718 448.9042 470.4413 479.4408 491.5681 508.4210 530.2934 542.1694 562.6007 578.0120 580.9344 600.7664 618.7208 635.8972 680.3336 703.2885 717.7579 734.3400 750.2579 757.7235 778.9340 794.3551 805.5093 834.5732 850.9671 876.7089 879.0318 896.2193 901.5388 918.0769 922.9515 927.4321 940.5494 948.6317 954.8526 968.1082 989.3812 991.3089 1014.8112 1033.2767 1037.0600 1049.0041 1055.9074 1065.3817 1084.0873 1093.6926 1097.8031 1101.8440 1108.2789 1121.1431 1127.6648 1136.0061 1167.7000 1172.6883 1182.1079 1192.7490 1211.5165 1216.3145 1219.7314 1228.5778 1236.6424 1253.0842 1255.1640 1259.1738 1275.6800 1289.3373 1305.2044 1309.1405 1311.0891 1317.9764 1329.8613 1332.3281 1342.7605 1344.2089 1359.0603 1370.0010 1371.6997 1373.3305 1388.2006 1403.5174 1405.8973 1417.9057 1432.2686 1451.5924 1456.7195 1458.2429 1460.5339 1464.2103 1464.6508 1470.0048 1476.9929 1477.8569 1480.3101 1483.3300 1488.2400 1490.8611 1493.7068 1497.0022 1501.6206 1563.7538 1605.2697 1617.6287 1628.8281 2870.3811 2898.2914 2967.4378 2970.2002 2971.2212 2971.8495 2978.2740 2979.2377 2983.3950 2988.4255 2991.8760 3007.0232 3012.5481 3014.6153 3031.3257 3053.4995 3058.7123 3064.1248 3065.7330 3066.3868 3071.5910 3075.1206 3076.0681 3082.2193 3096.3616 3115.6859 3131.9424 3153.5125 3218.4675 3537.6156 3612.7937 4.8854 4.4205 3.2693 2.8792 4.1600 5.5107 3.4481 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