Gaussian 09 GINC-KIMIK2063 CBGUSER 000190592 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 336.21039999999977 0 1 AuxInfo=1/0/N:25,26,21,20,16,23,18,14,15,24,19,12,17,10,22,13,11,9,7,8,4,6,3,2,5,1/E:(1,2)/CRV:4.3,7.3,11.3,12.3,15.3,22.1/rA:56OOOOOO1CCCCCC3CCCCCC3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s7;s1s8;s1;s7s11;s3s9s11;s8;s4s8;s7;s5s14;s10;s17s18;s12;s19;s5s6;s22;s23;s24;s24;s9;s10;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s18;s20;s20;s2;s3;s4;s21;s21;s21;s23;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-643.inp" -scrdir="/scratch/" chk=000190592.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 000190592 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 21 22 23 23 23 24 24 24 25 25 25 26 26 26 10 11 9 42 13 43 15 44 17 22 22 8 9 12 16 10 14 15 13 27 18 28 12 13 29 20 30 17 31 32 33 34 35 36 37 19 38 19 39 21 40 41 45 46 47 23 24 48 49 25 26 50 51 52 53 54 55 56 1.4669 1.4368 1.4196 0.9811 1.4212 0.9917 1.4292 1.0002 1.4742 1.3817 1.2076 1.5736 1.5794 1.5256 1.5197 1.5614 1.5421 1.5573 1.5647 1.1111 1.5009 1.1207 1.5148 1.5564 1.1047 1.3256 1.1104 1.528 1.1124 1.1102 1.1082 1.1073 1.0944 1.1058 1.0962 1.5117 1.1174 1.3391 1.0914 1.4916 1.0815 1.0815 1.0983 1.1009 1.103 1.4988 1.5492 1.1111 1.112 1.5314 1.5297 1.1208 1.1027 1.0964 1.0962 1.0956 1.0954 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 13 15 17 8 8 8 9 9 12 7 7 7 10 10 14 2 2 2 7 7 13 1 1 1 8 8 18 1 1 1 12 12 13 7 7 11 3 3 3 9 9 11 8 8 8 17 17 31 4 4 4 8 8 33 7 7 7 35 35 36 5 5 5 14 14 19 10 10 19 17 17 18 12 12 40 19 19 19 45 45 46 5 5 6 22 22 22 24 24 48 23 23 23 25 25 26 24 24 24 51 51 52 24 24 24 54 54 55 1 2 3 4 5 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 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 11 42 43 44 22 9 12 16 12 16 16 10 14 15 14 15 15 7 13 27 13 27 27 8 18 28 18 28 28 12 13 29 13 29 29 11 20 20 9 11 30 11 30 30 17 31 32 31 32 32 8 33 34 33 34 34 35 36 37 36 37 37 14 19 38 19 38 38 19 39 39 18 21 21 40 41 41 45 46 47 46 47 47 6 23 23 24 48 49 48 49 49 25 26 50 26 50 50 51 52 53 52 53 53 54 55 56 55 56 56 116.5718 111.3496 110.6083 109.562 119.4641 110.0666 106.2486 112.3145 101.7023 111.4022 114.4963 109.8807 109.6736 110.8514 109.9128 106.2088 110.2609 112.7015 109.5495 102.7307 105.8798 113.8058 112.2711 115.0278 101.7941 104.7812 115.3085 109.3304 109.9173 109.3086 109.6984 102.4492 102.9567 117.0684 115.3217 103.7009 129.8087 126.4765 110.1222 112.7647 104.883 104.6388 111.0142 113.535 114.1926 109.283 109.3454 107.9318 109.5449 106.2338 112.7238 102.9065 108.5417 111.7329 110.535 110.1245 112.2871 110.8446 112.068 106.7949 107.8296 106.7068 104.9037 107.4272 107.7554 114.022 111.1384 111.1433 124.605 113.81 121.5536 121.5054 115.9971 122.4781 123.5301 123.3622 113.107 112.2713 110.8369 112.7439 107.0222 106.9985 106.6156 121.3877 108.2433 130.3689 111.5748 108.8726 110.5313 109.901 109.7072 106.1021 110.9303 110.797 106.6584 111.255 108.4164 108.6177 111.8209 111.1648 112.0357 106.9877 107.5953 106.9551 111.456 111.7845 111.8206 107.4248 107.2566 106.8214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 42 42 42 43 43 43 44 44 44 22 22 22 17 17 9 9 9 12 12 12 16 16 16 8 8 8 12 12 12 16 16 16 8 8 9 9 16 16 8 8 8 9 9 9 12 12 12 7 7 7 14 14 14 15 15 15 7 7 7 10 10 10 15 15 15 7 7 7 10 10 10 14 14 14 2 2 2 7 7 7 27 27 27 1 1 8 8 28 28 1 1 13 13 29 29 1 1 1 12 12 12 29 29 29 7 7 11 11 8 8 8 31 31 31 32 32 32 5 5 14 14 38 38 10 10 39 39 17 17 17 18 18 18 5 5 5 6 6 6 22 22 22 48 48 48 49 49 49 23 23 23 26 26 26 50 50 50 23 23 23 25 25 25 50 50 50 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 10 10 10 11 11 11 9 9 9 13 13 13 15 15 15 17 17 17 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 20 20 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 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 8 18 28 12 13 29 7 13 27 9 11 30 8 33 34 14 19 38 6 23 10 14 15 10 14 15 10 14 15 2 13 27 2 13 27 2 13 27 11 20 11 20 11 20 35 36 37 35 36 37 35 36 37 1 18 28 1 18 28 1 18 28 17 31 32 17 31 32 17 31 32 4 33 34 4 33 34 4 33 34 3 11 30 3 11 30 3 11 30 19 39 19 39 19 39 7 20 7 20 7 20 3 9 30 3 9 30 3 9 30 40 41 40 41 5 19 38 5 19 38 5 19 38 18 21 18 21 18 21 17 21 17 21 45 46 47 45 46 47 24 48 49 24 48 49 25 26 50 25 26 50 25 26 50 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 38.3423 163.7546 -81.7251 -54.5767 57.6198 -179.406 -49.1359 68.4637 -172.0291 109.4719 -6.9925 -131.0205 73.2384 -166.2433 -49.5533 140.9667 -97.3604 22.4728 2.0083 -178.1077 -53.1199 -174.0449 63.9686 56.2327 -64.6923 173.3213 -177.8609 61.2141 -60.7724 -152.4511 87.8053 -35.9862 95.223 -24.5207 -148.3121 -27.1875 -146.9311 89.2774 -71.9529 109.3612 43.2195 -135.4665 163.4778 -15.2082 -66.2586 53.0954 172.1923 169.7396 -70.9063 48.1905 55.0322 174.3862 -66.5169 -38.5184 -156.573 79.009 82.2625 -35.7921 -160.2101 -158.4714 83.474 -40.944 173.3386 52.3565 -63.5388 52.433 -68.5491 175.5556 -64.3228 174.6951 58.7998 74.4431 -40.8739 -163.8872 -166.2372 78.4457 -44.5676 -47.1993 -162.5164 74.4703 114.454 -124.1044 -1.2537 -123.7564 -2.3148 120.536 0.9929 122.4345 -114.7147 -115.2881 62.6943 9.9382 -172.0794 134.049 -47.9686 71.0911 -110.1642 -45.4666 133.2781 -173.0875 5.6572 32.0591 -87.6248 151.1755 148.3389 28.655 -92.5448 -82.947 157.3692 36.1694 -0.7389 179.571 -179.1512 1.1587 74.8211 -42.4323 -168.9958 -163.4502 79.2964 -47.2671 -48.1933 -165.4467 67.9897 -101.2625 80.3006 14.525 -163.912 141.086 -37.351 1.6573 179.9919 -176.1765 2.1581 -139.5222 100.8507 -18.5759 42.0575 -77.5695 163.0038 103.1823 -135.3506 -19.1821 -76.9476 44.5194 160.6879 -54.5791 69.5074 -172.4512 -175.4479 -51.3614 66.6801 68.2574 -167.656 -49.6146 -44.8618 -164.3668 76.025 -168.6869 71.8081 -47.8001 71.9354 -47.5696 -167.1778 -175.1004 64.663 -55.0539 -51.1996 -171.4362 68.8469 68.058 -52.1786 -171.8955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 23436 NPrTT= 118006 LenC2= 20547 LenP2D= 63754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 9.91D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00188 0.00303 0.00336 0.00411 0.00414 0.00519 0.00574 0.00646 0.00878 0.00958 0.01103 0.01240 0.01330 0.01361 0.01518 0.01675 0.01784 0.02050 0.02603 0.02664 0.03068 0.03078 0.03157 0.03260 0.03511 0.03816 0.04052 0.04117 0.04159 0.04471 0.04657 0.04693 0.04832 0.04840 0.04915 0.04985 0.05082 0.05206 0.05401 0.05464 0.05478 0.05499 0.05538 0.05578 0.05585 0.05613 0.05759 0.05902 0.06089 0.06192 0.06501 0.06705 0.06856 0.07076 0.07162 0.07322 0.07844 0.08506 0.08590 0.08770 0.09433 0.09631 0.09841 0.11061 0.11776 0.12008 0.12701 0.13023 0.13518 0.14265 0.14466 0.14833 0.15759 0.15808 0.15979 0.15995 0.15997 0.16000 0.16000 0.16001 0.16002 0.16004 0.16026 0.16043 0.16045 0.16117 0.16129 0.16169 0.16669 0.17147 0.17473 0.18092 0.18721 0.18854 0.20119 0.22523 0.22901 0.23545 0.24213 0.24734 0.24802 0.24997 0.25495 0.25649 0.26067 0.26661 0.26979 0.27672 0.27881 0.28113 0.28215 0.29286 0.29332 0.29604 0.30479 0.30713 0.31453 0.31477 0.31611 0.31837 0.32191 0.32375 0.32447 0.32494 0.32515 0.32635 0.32733 0.32835 0.32912 0.33089 0.33177 0.33264 0.33426 0.33454 0.33654 0.33776 0.33863 0.34093 0.34101 0.34130 0.34142 0.34223 0.34311 0.34633 0.34762 0.35201 0.35809 0.35874 0.36552 0.37288 0.40149 0.41277 0.42371 0.45285 0.48007 0.49169 0.49940 0.51139 0.54749 0.60318 0.96826 RFO step: Lambda=-6.34821438D-08. 1 2 0.00071114 0.00000050 0.00000030 0.00000002 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 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 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 2.86122 2.82151 2.76808 1.87446 2.76075 1.88326 2.76092 1.88600 2.89381 2.67320 2.36287 3.03421 3.01949 2.89661 2.90731 2.94606 2.93294 2.97383 2.97228 2.07961 2.85286 2.10134 2.85252 2.94089 2.07996 2.55815 2.09179 2.90501 2.08831 2.08501 2.08295 2.09808 2.08653 2.07949 2.08611 2.86508 2.09247 2.57070 2.07436 2.85949 2.07088 2.07236 2.08444 2.09091 2.09158 2.86639 2.96255 2.08969 2.08502 2.92288 2.92151 2.09685 2.08940 2.08832 2.09183 2.08907 2.08937 2.08681 1.98713 1.90553 1.86725 1.85720 2.05852 1.90974 1.86653 1.94767 1.75040 1.97680 2.00026 1.90910 1.93182 1.92656 1.88822 1.86553 1.94081 1.97725 1.95001 1.79918 1.84962 1.97301 1.91686 1.98927 1.82201 1.86206 1.99202 1.88944 1.90345 1.93713 1.90431 1.81561 1.78639 2.01970 2.00201 1.82412 2.25686 2.19881 1.99300 1.95950 1.86948 1.82503 1.89122 1.92499 2.00588 1.88765 1.93211 1.86121 1.90005 1.87103 1.99413 1.83355 1.91813 1.92572 1.90355 1.88524 1.94098 1.94646 1.93698 1.87435 1.87625 1.88581 1.89786 1.88054 1.82684 2.00663 1.92357 1.91908 2.17896 2.02254 2.08129 2.10260 2.03809 2.14230 2.12666 2.11843 2.03810 1.94671 1.93819 1.93774 1.89507 1.88468 1.85828 2.13772 1.93334 2.21208 1.97632 1.87643 1.90650 1.89367 1.91333 1.89575 1.95312 1.95629 1.83126 1.94765 1.88357 1.88544 1.95722 1.92394 1.94060 1.87990 1.88602 1.87304 1.92394 1.94316 1.94254 1.88578 1.88939 1.87694 0.75365 2.93843 -1.33069 -0.96878 0.98686 3.13106 -0.99884 1.08873 -3.13720 1.95695 -0.11670 -2.23230 1.27734 -2.89298 -0.86882 2.22005 -1.87772 0.16455 0.02350 -3.10884 -0.85146 -2.93035 1.19648 1.02972 -1.04917 3.07766 -3.05320 1.15110 -1.00526 -2.59952 1.53953 -0.56088 1.72514 -0.41899 -2.51941 -0.41453 -2.55867 1.62411 -1.22366 2.00347 0.76803 -2.28803 2.89112 -0.16494 -1.05643 1.03534 3.13893 3.06233 -1.12908 0.97450 1.06827 -3.12315 -1.01956 -0.78096 -2.87233 1.28781 1.32471 -0.76666 -2.88970 -2.86693 1.32489 -0.79815 3.04292 0.96608 -1.07892 0.95146 -1.12538 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0.00007 0.00007 -0.00002 -0.00003 -0.00003 -0.00029 -0.00003 -0.00028 0.00009 -0.00016 -0.00017 0.00010 -0.00042 -0.00015 0.00042 0.00040 0.00047 0.00016 0.00013 0.00021 -0.00112 -0.00119 -0.00113 -0.00114 -0.00120 -0.00114 0.00003 0.00004 0.00001 0.00010 0.00011 0.00008 0.00005 0.00005 0.00003 0.00031 0.00038 0.00036 0.00028 0.00035 0.00033 0.00029 0.00036 0.00034 -0.00007 -0.00006 -0.00010 0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00004 0.00004 -0.00009 -0.00016 -0.00001 -0.00010 -0.00005 -0.00015 0.00000 0.00016 0.00001 0.00002 0.00025 0.00011 -0.00007 -0.00001 0.00008 0.00007 -0.00017 -0.00002 0.00000 -0.00002 -0.00005 0.00009 -0.00015 0.00001 -0.00002 0.00006 -0.00009 0.00000 0.00002 0.00003 0.00002 -0.00003 -0.00001 0.00002 0.00000 -0.00003 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00005 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00013 0.00009 0.00018 -0.00007 -0.00003 -0.00005 0.00001 0.00016 0.00002 -0.00015 0.00000 -0.00001 0.00000 -0.00008 -0.00013 0.00010 0.00012 0.00001 0.00009 0.00004 -0.00010 -0.00009 0.00006 -0.00018 0.00006 -0.00002 -0.00004 0.00015 0.00003 -0.00013 0.00029 0.00001 0.00002 -0.00007 -0.00010 -0.00006 -0.00003 0.00010 0.00002 0.00012 0.00006 0.00009 -0.00010 -0.00022 0.00011 -0.00016 0.00012 -0.00001 0.00004 -0.00011 -0.00008 0.00012 -0.00003 0.00004 0.00004 -0.00009 0.00011 -0.00006 -0.00005 0.00000 0.00000 -0.00001 -0.00014 0.00013 -0.00010 -0.00001 0.00015 -0.00004 0.00001 0.00016 -0.00016 -0.00001 0.00003 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00005 0.00007 -0.00012 0.00000 0.00002 -0.00002 -0.00011 0.00003 0.00004 0.00002 -0.00004 0.00008 0.00014 0.00005 0.00001 -0.00010 -0.00004 -0.00007 0.00004 -0.00003 0.00003 -0.00011 0.00004 0.00003 -0.00005 0.00004 0.00005 0.00002 -0.00002 -0.00003 0.00065 0.00053 0.00058 -0.00069 -0.00057 -0.00053 -0.00017 -0.00023 -0.00009 0.00045 0.00023 0.00038 -0.00077 -0.00069 -0.00073 0.00151 0.00150 0.00146 0.00024 0.00016 -0.00007 0.00009 0.00000 -0.00007 0.00009 0.00000 0.00004 0.00020 0.00012 -0.00012 -0.00017 -0.00013 -0.00012 -0.00017 -0.00013 -0.00006 -0.00011 -0.00007 0.00012 -0.00009 0.00008 -0.00013 -0.00009 -0.00030 0.00139 0.00143 0.00134 0.00144 0.00148 0.00140 0.00152 0.00156 0.00148 -0.00024 -0.00015 -0.00027 -0.00033 -0.00023 -0.00036 -0.00020 -0.00010 -0.00023 -0.00007 -0.00001 0.00016 0.00002 0.00008 0.00025 -0.00010 -0.00004 0.00013 0.00046 0.00033 0.00040 0.00047 0.00034 0.00040 0.00044 0.00032 0.00038 -0.00008 0.00015 -0.00010 -0.00008 0.00015 -0.00010 -0.00022 0.00001 -0.00024 0.00063 0.00075 0.00042 0.00054 0.00061 0.00073 0.00031 0.00050 0.00002 0.00021 0.00017 0.00036 0.00007 -0.00009 0.00008 0.00006 -0.00010 0.00007 -0.00007 -0.00023 -0.00006 0.00009 0.00005 -0.00015 -0.00019 0.00018 0.00012 0.00006 0.00003 -0.00002 -0.00009 -0.00009 -0.00014 -0.00020 0.00002 -0.00033 -0.00007 -0.00042 0.00009 -0.00025 -0.00023 0.00014 -0.00036 0.00002 0.00025 0.00019 0.00034 -0.00011 -0.00017 -0.00002 -0.00157 -0.00159 -0.00146 -0.00165 -0.00168 -0.00155 -0.00029 -0.00028 -0.00032 -0.00027 -0.00026 -0.00030 -0.00035 -0.00034 -0.00038 0.00081 0.00095 0.00092 0.00072 0.00086 0.00082 0.00088 0.00102 0.00099 0.00020 0.00018 0.00016 0.00034 0.00033 0.00031 0.00020 0.00018 0.00016 2.86126 2.82142 2.76792 1.87445 2.76064 1.88322 2.76077 1.88600 2.89397 2.67321 2.36289 3.03445 3.01961 2.89654 2.90730 2.94614 2.93301 2.97366 2.97226 2.07960 2.85284 2.10128 2.85261 2.94073 2.07998 2.55813 2.09185 2.90492 2.08831 2.08503 2.08298 2.09810 2.08650 2.07948 2.08613 2.86507 2.09244 2.57074 2.07437 2.85949 2.07089 2.07236 2.08443 2.09090 2.09157 2.86641 2.96255 2.08964 2.08501 2.92290 2.92153 2.09687 2.08940 2.08832 2.09184 2.08906 2.08936 2.08682 1.98701 1.90562 1.86743 1.85713 2.05849 1.90969 1.86654 1.94783 1.75042 1.97665 2.00026 1.90910 1.93181 1.92648 1.88809 1.86563 1.94093 1.97726 1.95010 1.79922 1.84952 1.97291 1.91692 1.98909 1.82207 1.86204 1.99198 1.88959 1.90349 1.93700 1.90460 1.81562 1.78642 2.01963 2.00191 1.82406 2.25683 2.19892 1.99303 1.95963 1.86954 1.82512 1.89112 1.92477 2.00599 1.88749 1.93223 1.86121 1.90009 1.87092 1.99405 1.83367 1.91811 1.92575 1.90358 1.88516 1.94110 1.94640 1.93692 1.87435 1.87626 1.88580 1.89772 1.88066 1.82674 2.00662 1.92372 1.91904 2.17897 2.02270 2.08112 2.10259 2.03812 2.14229 2.12663 2.11846 2.03810 1.94672 1.93817 1.93774 1.89513 1.88474 1.85816 2.13772 1.93336 2.21206 1.97620 1.87646 1.90654 1.89369 1.91329 1.89583 1.95326 1.95634 1.83127 1.94755 1.88353 1.88538 1.95726 1.92390 1.94062 1.87978 1.88607 1.87307 1.92389 1.94320 1.94259 1.88580 1.88936 1.87691 0.75430 2.93896 -1.33010 -0.96947 0.98629 3.13053 -0.99901 1.08850 -3.13729 1.95740 -0.11647 -2.23192 1.27658 -2.89367 -0.86955 2.22157 -1.87622 0.16601 0.02374 -3.10868 -0.85153 -2.93026 1.19648 1.02965 -1.04908 3.07766 -3.05316 1.15130 -1.00515 -2.59964 1.53936 -0.56101 1.72502 -0.41916 -2.51953 -0.41459 -2.55878 1.62404 -1.22354 2.00338 0.76811 -2.28816 2.89103 -0.16524 -1.05504 1.03677 3.14027 3.06378 -1.12760 0.97590 1.06979 -3.12159 -1.01809 -0.78120 -2.87248 1.28754 1.32438 -0.76689 -2.89006 -2.86712 1.32479 -0.79838 3.04285 0.96607 -1.07877 0.95148 -1.12530 3.11304 -1.09224 3.11417 1.06933 1.51813 -0.54301 -2.61107 -2.69038 1.53167 -0.53639 -0.63302 -2.69416 1.52096 1.91631 -2.21825 -0.16541 -2.20559 -0.05696 1.99587 -0.06916 2.07946 -2.15089 -1.87313 1.23792 0.30969 -2.86244 2.42518 -0.74695 1.20464 -2.01853 -0.82534 2.23467 -3.01523 0.04477 0.64013 -1.52998 2.72356 2.69335 0.52324 -1.50640 -1.38837 2.72470 0.69506 -0.04389 3.09807 -3.08334 0.05861 1.46442 -0.64516 -2.82575 -2.72738 1.44622 -0.73437 -0.71407 -2.82366 1.27893 -1.99355 1.16850 0.12535 -2.99579 2.30838 -0.81276 0.03891 -3.12439 -3.07120 0.04868 3.07254 0.95608 -1.10771 -0.04810 -2.16456 2.05484 1.85171 -2.33995 -0.28578 -1.28023 0.81130 2.86547 -1.02925 1.17413 -3.06728 -3.11090 -0.90752 1.13426 1.10447 -2.97534 -0.93356 -0.94320 -3.03745 1.17069 3.13182 1.03757 -1.03748 1.06304 -1.03120 -3.10625 3.09227 0.99966 -1.09423 -0.98444 -3.07704 1.11224 1.08323 -1.00938 -3.10327 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000008 0.004929 0.000711 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.820810e-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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 21 22 23 23 23 24 24 24 25 25 25 26 26 26 10 11 9 42 13 43 15 44 17 22 22 8 9 12 16 10 14 15 13 27 18 28 12 13 29 20 30 17 31 32 33 34 35 36 37 19 38 19 39 21 40 41 45 46 47 23 24 48 49 25 26 50 51 52 53 54 55 56 1.5141 1.4931 1.4648 0.9919 1.4609 0.9966 1.461 0.998 1.5313 1.4146 1.2504 1.6056 1.5978 1.5328 1.5385 1.559 1.552 1.5737 1.5729 1.1005 1.5097 1.112 1.5095 1.5562 1.1007 1.3537 1.1069 1.5373 1.1051 1.1033 1.1022 1.1103 1.1041 1.1004 1.1039 1.5161 1.1073 1.3604 1.0977 1.5132 1.0959 1.0966 1.103 1.1065 1.1068 1.5168 1.5677 1.1058 1.1033 1.5467 1.546 1.1096 1.1057 1.1051 1.1069 1.1055 1.1056 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 9 13 15 17 8 8 8 9 9 12 7 7 7 10 10 14 2 2 2 7 7 13 1 1 1 8 8 18 1 1 1 12 12 13 7 7 11 3 3 3 9 9 11 8 8 8 17 17 31 4 4 4 8 8 33 7 7 7 35 35 36 5 5 5 14 14 19 10 10 19 17 17 18 12 12 40 19 19 19 45 45 46 5 5 6 22 22 22 24 24 48 23 23 23 25 25 26 24 24 24 51 51 52 24 24 24 54 54 55 1 2 3 4 5 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 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 11 42 43 44 22 9 12 16 12 16 16 10 14 15 14 15 15 7 13 27 13 27 27 8 18 28 18 28 28 12 13 29 13 29 29 11 20 20 9 11 30 11 30 30 17 31 32 31 32 32 8 33 34 33 34 34 35 36 37 36 37 37 14 19 38 19 38 38 19 39 39 18 21 21 40 41 41 45 46 47 46 47 47 6 23 23 24 48 49 48 49 49 25 26 50 26 50 50 51 52 53 52 53 53 54 55 56 55 56 56 113.8544 109.1788 106.9858 106.4099 117.9443 109.4199 106.9443 111.5932 100.2906 113.2621 114.6064 109.3836 110.6851 110.3838 108.1869 106.8869 111.2003 113.2879 111.7276 103.0855 105.9755 113.0449 109.8277 113.9767 104.3936 106.6879 114.1342 108.2568 109.0599 110.9893 109.1089 104.027 102.3527 115.7204 114.7067 104.5144 129.3087 125.9828 114.1908 112.2713 107.1133 104.5668 108.3589 110.2939 114.9286 108.1545 110.7018 106.6397 108.8648 107.202 114.2552 105.0548 109.901 110.3355 109.0652 108.0165 111.2101 111.5241 110.9805 107.3921 107.5015 108.0487 108.7396 107.7468 104.6702 114.9714 110.2125 109.9552 124.8452 115.8831 119.2489 120.4704 116.7737 122.7446 121.8484 121.3773 116.7743 111.5382 111.0501 111.0242 108.5797 107.984 106.4713 122.4823 110.7724 126.7428 113.2347 107.5112 109.2345 108.4995 109.626 108.6184 111.9053 112.0874 104.9235 111.5921 107.9204 108.028 112.1404 110.2336 111.1879 107.7101 108.0612 107.3175 110.2336 111.3348 111.2995 108.0475 108.2538 107.5405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 42 42 42 43 43 43 44 44 44 22 22 22 17 17 9 9 9 12 12 12 16 16 16 8 8 8 12 12 12 16 16 16 8 8 9 9 16 16 8 8 8 9 9 9 12 12 12 7 7 7 14 14 14 15 15 15 7 7 7 10 10 10 15 15 15 7 7 7 10 10 10 14 14 14 2 2 2 7 7 7 27 27 27 1 1 8 8 28 28 1 1 13 13 29 29 1 1 1 12 12 12 29 29 29 7 7 11 11 8 8 8 31 31 31 32 32 32 5 5 14 14 38 38 10 10 39 39 17 17 17 18 18 18 5 5 5 6 6 6 22 22 22 48 48 48 49 49 49 23 23 23 26 26 26 50 50 50 23 23 23 25 25 25 50 50 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 10 10 10 11 11 11 9 9 9 13 13 13 15 15 15 17 17 17 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 20 20 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 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 8 18 28 12 13 29 7 13 27 9 11 30 8 33 34 14 19 38 6 23 10 14 15 10 14 15 10 14 15 2 13 27 2 13 27 2 13 27 11 20 11 20 11 20 35 36 37 35 36 37 35 36 37 1 18 28 1 18 28 1 18 28 17 31 32 17 31 32 17 31 32 4 33 34 4 33 34 4 33 34 3 11 30 3 11 30 3 11 30 19 39 19 39 19 39 7 20 7 20 7 20 3 9 30 3 9 30 3 9 30 40 41 40 41 5 19 38 5 19 38 5 19 38 18 21 18 21 18 21 17 21 17 21 45 46 47 45 46 47 24 48 49 24 48 49 25 26 50 25 26 50 25 26 50 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 43.181 168.3596 -76.2428 -55.5071 56.5427 179.3965 -57.2295 62.3795 -179.7486 112.1251 -6.6861 -127.9015 73.1863 -165.7557 -49.7796 127.1996 -107.5855 9.4278 1.3463 -178.1234 -48.785 -167.8967 68.5531 58.9986 -60.1131 176.3368 -174.9353 65.953 -57.5972 -148.9415 88.2085 -32.1362 98.8434 -24.0065 -144.3513 -23.751 -146.6009 93.0544 -70.1103 114.7902 44.0051 -131.0944 165.649 -9.4505 -60.5289 59.3205 179.8472 175.4589 -64.6918 55.835 61.2072 -178.9434 -58.4167 -44.7458 -164.5724 73.7862 75.9004 -43.9262 -165.5677 -164.2628 75.9106 -45.7308 174.3465 55.3523 -61.8178 54.5145 -64.4797 178.3502 -62.5752 178.4307 61.2606 86.9563 -31.1311 -149.6258 -154.1742 87.7384 -30.7563 -36.2948 -154.3823 87.1231 109.801 -127.1051 -9.4718 -126.3663 -3.2724 114.3609 -3.9503 119.1436 -123.2231 -107.3588 70.8849 17.7199 -164.0364 138.9174 -42.8388 69.0033 -115.682 -47.2895 128.0251 -172.7701 2.5446 36.6724 -87.6565 156.0442 154.314 29.9852 -86.3142 -79.5439 156.1272 39.8279 -2.5196 177.5035 -176.6537 3.3693 83.8953 -36.9722 -161.907 -156.2687 82.8638 -42.071 -40.9084 -161.7759 73.2892 -114.2232 66.9686 7.186 -171.6222 132.2551 -46.5531 2.2426 -179.0224 -175.9464 2.7886 176.0293 54.7685 -63.4867 -2.7494 -124.0103 117.7345 106.1847 -133.978 -16.29 -73.2571 46.5802 164.2682 -58.9554 67.2883 -175.7237 -178.2261 -51.9824 65.0056 63.3015 -170.4549 -53.4668 -54.0881 -174.0874 67.023 179.3988 59.3995 -59.4901 60.8574 -59.1419 -178.0315 177.1627 57.2659 -62.7045 -56.4237 -176.3205 63.7091 62.0534 -57.8434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.21039999999977 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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 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AuxInfo=1/0/N:25,26,21,20,16,23,18,14,15,24,19,12,17,10,22,13,11,9,7,8,4,6,3,2,5,1/E:(1,2)/CRV:4.3,7.3,11.3,12.3,15.3,22.1/rA:56OOOOOO1CCCCCC3CCCCCC3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s7;s1s8;s1;s7s11;s3s9s11;s8;s4s8;s7;s5s14;s10;s17s18;s12;s19;s5s6;s22;s23;s24;s24;s9;s10;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s18;s20;s20;s2;s3;s4;s21;s21;s21;s23;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3863186 0.1257090 0.1104720 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= 304 304 304 305 306 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 23436 NPrTT= 118006 LenC2= 20300 LenP2D= 62715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.03D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 306 306 306 306 306 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1229.25978203949 -1229.34003085581 -0.080248816314 -1229.67560842388 -0.335577568075 -1228.32082694626 1.354781477621 -1229.66040045270 -1.339573506439 -1229.81539998338 -0.154999530684 -1229.81622063523 -0.000820651844 -1229.81681372252 -0.000593087297 -1229.81687617952 -0.000062456993 -1229.81689397976 -0.000017800245 -1229.81716516220 -0.000271182438 -1229.81717608578 -0.000010923585 -1229.81717535139 0.000000734391 -1229.81717623763 -0.000000886235 -1229.81717628367 -0.000000046037 -1229.81717628571 -0.000000002046 -1229.81717628616 -0.000000000445 -1229.81717628611 0.000000000049 -1229.81717628626 -0.000000000150 -1229.81717629 19 1.225227295564e+03 -8.297257264365e+03 3.129800458622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329702 IEndB= 329702 NGot= 402653184 MDV= 402442843 LenX= 402442843 LenY= 402340002 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. 9.65193275e-01 -3.49270762e-01 9.42144374e-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 8 8 8 8 8 8 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 -0.002869188 -0.024199758 0.005588461 -0.008572779 0.027721281 -0.012221066 -0.009053814 -0.022394133 -0.021602815 0.022611090 0.015764700 0.003237195 -0.002979363 0.010499672 -0.013118644 0.033123114 -0.036423858 0.049219185 -0.002701731 0.003655674 0.000533981 -0.000010024 -0.008860321 -0.005129199 0.000150396 -0.009377495 0.002651064 0.004900106 0.002469602 -0.008770161 -0.015525316 0.011753849 0.011042553 -0.008430431 -0.008021111 -0.025341784 0.003874137 0.003817873 0.001860749 -0.002676190 0.000840501 0.012425758 -0.004271731 -0.003528682 -0.007571962 0.008693862 0.010103632 -0.006688445 -0.011509869 0.003189289 0.010297031 -0.010516276 0.007002830 -0.012185763 0.010257346 0.001690332 0.009751524 -0.000409970 0.008069276 0.024212162 0.011160673 -0.013669017 0.000948031 -0.018016716 0.025490874 -0.043503587 0.008702878 -0.003477560 -0.018172644 0.005908665 0.003630674 -0.007894225 -0.004222917 0.006111103 -0.001746990 0.004692620 -0.001133230 0.004968448 -0.004326470 -0.004981776 0.007834478 0.008790601 0.003738721 0.000841391 -0.001083214 0.006867072 0.000434251 0.006216514 0.003750914 0.005369478 0.001869365 -0.000068686 -0.004652603 -0.000324182 -0.004312643 0.000760222 0.000417084 -0.006954103 0.001902811 -0.006237088 -0.002908498 -0.001419817 0.002879668 -0.000051556 0.005789661 -0.002134588 -0.000893728 0.003007389 -0.003505927 0.001906809 0.003537484 -0.003542839 -0.000227024 -0.005760959 0.001458808 -0.005173094 -0.001487704 0.007718375 0.009075022 0.000123552 -0.008331955 -0.007393691 0.004235611 -0.003288959 0.001381739 0.007355727 -0.002124506 -0.000942731 0.003290609 -0.010139621 -0.003327394 -0.005557595 -0.002103690 -0.002857771 -0.003189915 -0.000867432 -0.002597196 0.003721692 -0.001609485 0.000828495 0.000575241 0.000047436 0.002150260 0.003706465 0.000448238 -0.001141682 0.006684032 -0.003290935 -0.003620245 0.005462269 0.004647480 0.004578753 -0.001534093 0.002735073 0.004663108 0.000510485 -0.000964895 -0.003520140 0.006209062 0.002547311 0.006266205 0.001489792 0.004368983 -0.003505600 -0.004189553 -0.002577724 -0.001455539 0.002161678 0.049219185 0.010194838 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1229.85117081306 -1229.85119505655 -0.000024243486 -1229.85119509652 -0.000000039973 -1229.85119519607 -0.000000099550 -1229.85119525412 -0.000000058051 -1229.85119526848 -0.000000014363 -1229.85119526879 -0.000000000307 -1229.85119526882 -0.000000000028 -1229.85119526885 -0.000000000028 -1229.85119527 9 1.223871956686e+03 -8.184083145313e+03 3.074046369082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329702 IEndB= 329702 NGot= 402653184 MDV= 402442843 LenX= 402442843 LenY= 402340002 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821997 -18.782646 -18.775868 -18.763247 -18.760332 -18.744342 -10.042890 -9.975535 -9.964942 -9.964030 -9.956726 -9.954603 -9.940979 -9.932405 -9.931273 -9.930887 -9.923964 -9.922988 -9.922581 -9.915237 -9.908445 -9.908188 -9.900501 -9.888837 -9.884534 -9.882192 -1.016287 -0.955789 -0.943409 -0.933201 -0.920322 -0.915567 -0.788961 -0.778012 -0.747824 -0.727470 -0.699659 -0.681770 -0.669327 -0.661064 -0.641334 -0.619675 -0.614527 -0.605795 -0.587584 -0.576055 -0.542488 -0.535752 -0.532123 -0.512381 -0.489168 -0.476028 -0.460945 -0.459265 -0.453076 -0.442447 -0.440384 -0.436471 -0.430803 -0.419515 -0.413560 -0.409821 -0.404071 -0.400909 -0.395221 -0.389219 -0.385001 -0.384021 -0.374920 -0.372519 -0.366643 -0.363471 -0.349747 -0.346320 -0.343479 -0.341477 -0.336491 -0.333105 -0.331461 -0.329063 -0.323183 -0.316567 -0.302950 -0.299183 -0.298275 -0.297326 -0.295409 -0.287093 -0.283795 -0.271372 -0.265151 -0.262257 -0.248651 -0.245552 -0.234094 -0.231619 -0.226427 -0.208644 -0.207723 -0.067176 -0.057487 -0.044290 0.029490 0.033692 0.047366 0.060957 0.063859 0.078182 0.080158 0.083830 0.090911 0.092724 0.095581 0.100105 0.104839 0.110073 0.112214 0.115903 0.118097 0.122687 0.126590 0.130049 0.132998 0.135126 0.136502 0.138881 0.140893 0.142915 0.146082 0.151611 0.157895 0.160801 0.162229 0.166009 0.167389 0.174913 0.175384 0.178391 0.181272 0.183777 0.189439 0.192610 0.193985 0.199734 0.202040 0.209394 0.211769 0.217842 0.223464 0.225234 0.227119 0.238520 0.243042 0.245050 0.256035 0.256566 0.263662 0.269183 0.275223 0.285827 0.287719 0.293081 0.303356 0.308388 0.311214 0.320393 0.322153 0.325799 0.328778 0.331019 0.337945 0.342859 0.353662 0.355084 0.357302 0.360544 0.371361 0.376928 0.379925 0.390056 0.395102 0.398199 0.405485 0.408207 0.413758 0.417061 0.420924 0.436822 0.439376 0.445542 0.455903 0.459625 0.462868 0.465402 0.467679 0.473099 0.485124 0.493243 0.497768 0.504483 0.518830 0.522906 0.528474 0.539047 0.556497 0.562921 0.574465 0.584406 0.594351 0.596285 0.601595 0.615556 0.633379 0.640332 0.656345 0.668422 0.679312 0.701771 0.707171 0.715250 0.724047 0.735923 0.755492 0.763902 0.782247 0.799338 0.826701 0.840948 0.845421 0.850486 0.860896 0.869800 0.904471 0.910326 0.913656 0.923148 0.926241 0.936066 0.942007 0.948967 0.959375 0.971282 0.973590 0.978748 0.983517 0.995311 1.005159 1.012372 1.022952 1.032011 1.048592 1.054663 1.064339 1.069382 1.075800 1.086792 1.092108 1.113609 1.115907 1.120949 1.126361 1.129919 1.139288 1.146580 1.154076 1.164722 1.169337 1.173761 1.196857 1.198672 1.209055 1.231639 1.237824 1.239699 1.268448 1.282129 1.289680 1.310716 1.326404 1.340009 1.354293 1.372421 1.379515 1.408262 1.414879 1.473838 1.511609 1.559387 1.698974 1.768244 1.788954 1.794669 1.812766 1.849579 22.358199 22.388951 22.465185 22.523355 22.528835 22.566781 22.592636 22.601867 22.620451 22.624765 22.631279 22.636529 22.652192 22.657087 22.666873 22.696201 22.714056 22.726409 22.744255 22.775220 41.511319 41.521696 41.534293 41.554602 41.558119 41.571005 29.115931 29.117338 29.116621 29.117524 29.117934 29.117662 15.957144 15.957912 15.957617 15.956883 15.958322 15.958532 15.958234 15.958028 15.955579 15.957355 15.953053 15.960643 15.955624 15.953787 15.954737 15.955013 15.955538 15.956843 15.956977 15.955299 2.484115 2.277230 2.768877 2.529306 2.623342 2.552933 1.563391 1.539615 1.393482 1.536671 1.553773 1.621878 1.497147 1.523194 1.545991 1.345948 1.574376 1.529488 1.533150 1.663299 1.594110 1.527068 1.510408 1.486070 1.371790 1.361127 1.482371 1.250095 1.372395 1.284529 1.468981 1.561122 1.435909 1.388503 1.344956 1.371429 1.522747 1.367292 1.374407 1.284522 1.291305 1.151241 1.229906 1.243937 1.392874 1.377290 1.375886 1.302050 1.197320 1.294734 1.489204 1.537248 1.281490 1.421626 1.551949 1.446070 1.637680 1.596112 1.291652 1.416192 1.540692 1.905985 1.884963 2.046947 2.016882 2.052492 1.872156 1.934413 1.912606 1.851861 2.086532 2.237689 2.213830 2.023477 1.893040 1.657322 1.723650 1.730265 1.759389 1.789343 1.524152 1.429199 1.533829 1.287360 1.295007 1.450283 1.382378 1.726468 1.265964 1.359639 1.154696 1.322196 1.262097 1.490819 1.354748 1.385673 1.361098 1.377720 1.475818 1.294756 1.261020 1.386069 1.371793 1.135709 1.303241 1.330900 1.505204 1.575066 1.442314 1.532188 1.549873 1.468237 1.707836 1.299342 1.328165 1.496009 1.603660 1.382090 1.933842 1.435533 1.376027 1.586346 1.476005 1.434978 1.684884 1.570077 1.526080 1.943471 1.949171 1.570492 1.515292 1.726467 1.535828 1.647123 1.662016 1.623043 1.870014 1.694548 1.955057 1.693949 1.838562 1.645143 1.868810 1.673547 1.588327 1.891688 2.131922 1.815129 1.996688 1.829319 1.807279 1.962767 2.050740 2.106245 1.998365 1.815640 2.124887 2.328212 2.223643 2.218294 2.182386 2.061736 2.138972 1.852592 1.880447 2.111763 2.279297 1.996922 2.108514 2.110751 2.075625 1.848506 2.214287 2.296541 2.460276 2.010422 2.355711 2.321471 2.000036 2.327234 2.269802 2.134493 1.884049 2.232873 2.144222 2.067373 2.304711 2.197131 2.288585 2.216860 2.277287 2.478253 2.416653 2.255631 2.215314 2.427330 2.490553 2.442564 2.619124 2.721947 2.489869 2.738231 2.886197 2.755752 2.925260 2.787334 2.689767 2.978951 2.931992 2.950218 2.796290 2.887103 2.835836 2.872893 3.010409 2.940707 2.960657 2.926143 2.918864 2.867056 2.815934 2.965656 2.993730 2.992719 2.910655 2.857137 2.837127 2.679544 2.893554 2.844477 2.790716 2.711234 2.873070 2.737512 2.681993 2.871207 2.750576 2.839958 2.865858 2.830670 2.866644 2.982619 2.831568 2.889778 2.758440 2.841932 2.926529 2.882150 2.768036 3.076847 2.791195 2.742960 2.823616 2.881463 3.020564 3.190094 2.898465 3.198944 3.148942 3.604220 3.422752 3.622491 5.159752 4.713603 5.201712 4.952573 5.012275 5.134975 57.412478 57.408106 57.407958 57.409417 57.409055 57.399987 57.399376 57.397004 57.396651 57.391897 57.397778 57.398701 57.369920 57.399995 57.393323 57.394971 57.395274 57.401403 57.400422 57.405978 105.847437 105.848337 105.841643 105.844351 105.843063 105.841940 1.223871956686D+03 PT21564.300S 2017-10-18T09:02:55.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 1.13236 0.85931 0.94208 0.91503 1.07362 1.12516 1.22984 0.26255 0.33279 0.36259 1.13227 0.85948 0.94175 0.90485 1.27518 1.08208 1.11221 0.46073 0.32073 0.32277 1.13227 0.85953 0.94030 0.90256 1.31200 1.01527 1.14034 0.49936 0.22891 0.41676 1.13227 0.85951 0.93630 0.91601 1.05446 1.13843 1.27217 0.26742 0.39769 0.47003 1.13236 0.85928 0.94461 0.89965 1.02217 1.22510 1.19465 0.16584 0.46217 0.38519 1.13243 0.85921 0.97170 0.83715 1.28463 1.04368 1.08953 0.40813 0.30711 0.26890 1.17431 0.81370 0.71436 0.58621 0.86285 0.87962 0.85720 -0.01574 0.03407 -0.04505 1.17435 0.81376 0.71682 0.57144 0.86073 0.85086 0.87016 -0.05303 -0.05395 -0.06441 1.17444 0.81389 0.73859 0.57351 0.85659 0.74905 0.94452 0.08998 0.02099 0.22768 1.17440 0.81383 0.73386 0.66354 0.79202 0.90862 0.86560 0.09317 0.04924 0.12631 1.17438 0.81388 0.73931 0.64802 0.85338 0.81525 0.90859 0.11719 0.13526 0.20835 1.17441 0.81376 0.75254 0.34511 0.81528 0.83218 0.93806 -0.00852 -0.06613 -0.16409 1.17443 0.81398 0.74637 0.54554 0.93210 0.83954 0.78679 0.20034 0.09153 0.02785 1.17421 0.81402 0.71253 0.70680 0.89371 0.89199 0.90320 0.13963 0.18544 0.20903 1.17437 0.81402 0.73778 0.66867 0.84677 0.85003 0.90406 0.15897 0.17845 0.15117 1.17415 0.81421 0.71870 0.73148 0.92681 0.87584 0.94163 0.20539 0.16434 0.27153 1.17442 0.81384 0.73783 0.68873 0.81806 0.89799 0.84531 0.09026 0.06490 0.11842 1.17434 0.81391 0.74547 0.56790 0.90940 0.90618 0.80803 0.10190 0.17368 0.21182 1.17439 0.81395 0.75603 0.34618 0.91181 0.88434 0.79023 -0.13947 -0.16633 0.13404 1.17433 0.81411 0.74258 0.68114 0.84807 0.87198 0.94256 0.29787 0.30169 0.15726 1.17413 0.81426 0.72065 0.74993 0.93258 0.89520 0.93059 0.23218 0.16928 0.24018 1.17458 0.81382 0.81027 0.22340 0.81729 0.78726 0.86648 0.05347 0.10859 0.06919 1.17423 0.81413 0.72275 0.68070 0.91986 0.89407 0.88084 0.18555 0.14566 0.14774 1.17435 0.81420 0.72767 0.53652 0.86500 0.84569 0.89582 0.01671 0.05851 0.10424 1.17421 0.81426 0.72388 0.70847 0.90076 0.91070 0.91273 0.18666 0.19729 0.19842 1.17421 0.81432 0.72495 0.68930 0.89196 0.92683 0.90761 0.17279 0.21861 0.19813 0.51435 0.23570 0.51183 0.25932 0.51633 0.21152 0.51273 0.22347 0.50773 0.21725 0.50963 0.24780 0.51770 0.25642 0.51486 0.26095 0.51758 0.27544 0.50241 0.19556 0.51534 0.28787 0.50598 0.22634 0.51730 0.24284 0.51916 0.24653 0.51886 0.24125 0.49321 0.17678 0.47934 0.14749 0.47672 0.15277 0.51138 0.25954 0.50820 0.24905 0.50830 0.21618 0.50624 0.26302 0.50726 0.23346 0.51209 0.26488 0.51986 0.25672 0.51358 0.25579 0.51482 0.26159 0.51451 0.26874 0.51522 0.26725 0.51064 0.23840 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 O O O O O O 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 -0.235323 -0.412043 -0.447300 -0.444289 -0.291004 -0.202485 0.138447 0.313271 -0.189230 -0.220598 -0.413620 0.567396 -0.158467 -0.630554 -0.484294 -0.824065 -0.249747 -0.412624 0.494837 -0.831575 -0.858989 0.275656 -0.565521 -0.038719 -0.727374 -0.718722 0.249957 0.228856 0.272147 0.263800 0.275021 0.242575 0.225877 0.224187 0.206985 0.302029 0.196800 0.267686 0.239859 0.234306 0.239891 0.330010 0.373163 0.370517 0.229081 0.242755 0.275526 0.230737 0.259278 0.223021 0.223429 0.230627 0.223585 0.216752 0.217530 0.250954 0.00000 -18.74434 -10.04289 -9.97553 -9.96494 -9.96403 -9.95673 -9.95460 -9.94098 -9.93241 -9.93127 -9.93089 -9.92396 -9.92299 -9.92258 -9.91524 -9.90844 -9.90819 -9.90050 -9.88884 -9.88453 -9.88219 -1.01629 -0.95579 -0.94341 -0.93320 -0.92032 -0.91557 -0.78896 -0.77801 -0.74782 -0.72747 -0.69966 -0.68177 -0.66933 -0.66106 -0.64133 -0.61968 -0.61453 -0.60579 -0.58758 -0.57605 -0.54249 -0.53575 -0.53212 -0.51238 -0.48917 -0.47603 -0.46094 -0.45927 -0.45308 -0.44245 -0.44038 -0.43647 -0.43080 -0.41951 -0.41356 -0.40982 -0.40407 -0.40091 -0.39522 -0.38922 -0.38500 -0.38402 -0.37492 -0.37252 -0.36664 -0.36347 -0.34975 -0.34632 -0.34348 -0.34148 -0.33649 -0.33311 -0.33146 -0.32906 -0.32318 -0.31657 -0.30295 -0.29918 -0.29828 -0.29733 -0.29541 -0.28709 -0.28379 -0.27137 -0.26515 -0.26226 -0.24865 -0.24555 -0.23409 -0.23162 -0.22643 -0.20864 -0.20772 -0.06718 -0.05749 -0.04429 0.02949 0.03369 0.04737 0.06096 0.06386 0.07818 0.08016 0.08383 0.09091 0.09272 0.09558 0.10010 0.10484 0.11007 0.11221 0.11590 0.11810 0.12269 0.12659 0.13005 0.13300 0.13513 0.13650 0.13888 0.14089 0.14292 0.14608 0.15161 0.15790 0.16080 0.16223 0.16601 0.16739 0.17491 0.17538 0.17839 0.18127 0.18378 0.18944 0.19261 0.19399 0.19973 0.20204 0.20939 0.21177 0.21784 0.22346 0.22523 0.22712 0.23852 0.24304 0.24505 0.25603 0.25657 0.26366 0.26918 0.27522 0.28583 0.28772 0.29308 0.30336 0.30839 0.31121 0.32039 0.32215 0.32580 0.32878 0.33102 0.33795 0.34286 0.35366 0.35508 0.35730 0.36054 0.37136 0.37693 0.37993 0.39006 0.39510 0.39820 0.40548 0.40821 0.41376 0.41706 0.42092 0.43682 0.43938 0.44554 0.45590 0.45963 0.46287 0.46540 0.46768 0.47310 0.48512 0.49324 0.49777 0.50448 0.51883 0.52291 0.52847 0.53905 0.55650 0.56292 0.57446 0.58441 0.59435 0.59628 0.60160 0.61556 0.63338 0.64033 0.65634 0.66842 0.67931 0.70177 0.70717 0.71525 0.72405 0.73592 0.75549 0.76390 0.78225 0.79934 0.82670 0.84095 0.84542 0.85049 0.86090 0.86980 0.90447 0.91033 0.91366 0.92315 0.92624 0.93607 0.94201 0.94897 0.95937 0.97128 0.97359 0.97875 0.98352 0.99531 1.00516 1.01237 1.02295 1.03201 1.04859 1.05466 1.06434 1.06938 1.07580 1.08679 1.09211 1.11361 1.11591 1.12095 1.12636 1.12992 1.13929 1.14658 1.15408 1.16472 1.16934 1.17376 1.19686 1.19867 1.20906 1.23164 1.23782 1.23970 1.26845 1.28213 1.28968 1.31072 1.32640 1.34001 1.35429 1.37242 1.37952 1.40826 1.41488 1.47384 1.51161 1.55939 1.69897 1.76824 1.78895 1.79467 1.81277 1.84958 22.35820 22.38895 22.46519 22.52336 22.52883 22.56678 22.59264 22.60187 22.62045 22.62476 22.63128 22.63653 22.65219 22.65709 22.66687 22.69620 22.71406 22.72641 22.74425 22.77522 41.51132 41.52170 41.53429 41.55460 41.55812 41.57100 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 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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 -0.257062 -0.418799 -0.458326 -0.449311 -0.339432 -0.229243 0.132039 0.307274 -0.195615 -0.198242 -0.421997 0.545403 -0.126513 -0.608532 -0.499550 -0.793627 -0.189181 -0.449809 0.489977 -0.795403 -0.815911 0.296385 -0.533664 -0.054388 -0.705833 -0.690323 0.246973 0.239486 0.273894 0.250263 0.267628 0.253004 0.236254 0.220058 0.209629 0.283676 0.197171 0.266754 0.231352 0.234427 0.232501 0.329012 0.373772 0.384616 0.230100 0.238790 0.236980 0.232830 0.244622 0.216792 0.235127 0.218790 0.212762 0.209368 0.210819 0.242238 0.00000 9.19483750e-01 -3.49948293e-01 8.10379823e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3371 -0.8895 2.0598 3.2397 -159.9674 -157.3396 -161.2246 3.0547 -21.0761 14.2351 -0.4569 2.1709 -1.7141 3.0547 -21.0761 14.2351 76.1346 -32.7769 13.7989 -12.5412 31.0481 32.2037 -10.5890 -7.4474 9.6632 -7.8581 -9583.0533 -2608.5828 -1164.0256 345.3998 -587.7313 267.3657 89.5382 -66.6518 2.7731 -2025.5672 -1886.1270 -681.0908 132.4860 -47.0496 114.4180 0 -1229.8511953 2.917E-9 1.591E-5 -0.33967,1.6140285,-1.2743585,2.2711114,-15.669568,10.583449 C01 [X(C20H30O6)] 0.9194838 -0.3499483 0.8103798 @ 0.000002268 0.000024710 0.000038863 0.000033332 -0.000035146 0.000000114 0.000030894 0.000000917 0.000016282 -0.000005102 -0.000022497 -0.000002261 0.000002736 0.000035340 -0.000012751 0.000006702 -0.000008592 0.000019992 -0.000004812 0.000008271 0.000037057 0.000042886 -0.000006025 -0.000033900 -0.000063025 0.000052684 -0.000045770 -0.000003956 -0.000027351 -0.000019759 -0.000007701 -0.000012744 -0.000071963 -0.000003351 0.000024336 -0.000006807 0.000018821 -0.000039237 -0.000008776 0.000017548 -0.000020241 -0.000020143 -0.000003265 0.000005256 0.000033217 -0.000005909 0.000006929 -0.000001256 -0.000021358 0.000004174 0.000020763 -0.000025491 0.000013477 0.000006534 0.000008795 -0.000012168 0.000030523 0.000006437 0.000003137 -0.000004083 -0.000003797 -0.000012605 0.000013694 0.000001678 -0.000002446 0.000002530 0.000015356 -0.000002157 -0.000004710 -0.000010406 -0.000014033 -0.000011586 -0.000009884 0.000002605 0.000012641 -0.000000344 0.000006108 0.000020932 0.000008494 -0.000005649 0.000000830 -0.000003827 -0.000012984 0.000008214 -0.000007010 0.000007445 -0.000002417 -0.000003398 0.000006602 0.000008520 -0.000004511 0.000006627 -0.000001402 0.000002123 -0.000002212 0.000010099 -0.000002224 -0.000009732 -0.000012061 0.000003126 -0.000001098 -0.000005030 -0.000002155 0.000004930 -0.000021012 -0.000009479 0.000001255 -0.000006701 -0.000005224 -0.000001487 -0.000001843 0.000003342 -0.000000132 -0.000004492 0.000013806 -0.000009748 -0.000000376 -0.000002357 0.000009270 -0.000013259 -0.000006354 0.000007768 -0.000005351 -0.000009845 -0.000000354 -0.000021048 -0.000006197 0.000001888 -0.000014642 -0.000007183 -0.000008568 0.000008113 0.000000710 0.000002272 0.000009397 0.000002611 0.000006713 0.000004515 0.000006214 0.000003465 0.000015075 -0.000001835 0.000003532 0.000015446 0.000002865 -0.000007694 0.000005447 0.000005434 0.000000289 0.000007073 0.000005678 0.000002602 0.000000536 0.000001203 0.000005440 -0.000011335 0.000002053 0.000002699 0.000002616 -0.000006274 0.000004120 0.000003114 0.000001589 0.000004798 0.000005792 -0.000000430 0.000005241 0.000006807 336.21039999999977 AuxInfo=1/0/N:25,26,21,20,16,23,18,14,15,24,19,12,17,10,22,13,11,9,7,8,4,6,3,2,5,1/E:(1,2)/CRV:4.3,7.3,11.3,12.3,15.3,22.1/rA:56OOOOOO1CCCCCC3CCCCCC3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s7;s1s8;s1;s7s11;s3s9s11;s8;s4s8;s7;s5s14;s10;s17s18;s12;s19;s5s6;s22;s23;s24;s24;s9;s10;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s18;s20;s20;s2;s3;s4;s21;s21;s21;s23;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000190592 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C20H30O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.21039999999977 0 1 AuxInfo=1/0/N:25,26,21,20,16,23,18,14,15,24,19,12,17,10,22,13,11,9,7,8,4,6,3,2,5,1/E:(1,2)/CRV:4.3,7.3,11.3,12.3,15.3,22.1/rA:56OOOOOO1CCCCCC3CCCCCC3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s7;s1s8;s1;s7s11;s3s9s11;s8;s4s8;s7;s5s14;s10;s17s18;s12;s19;s5s6;s22;s23;s24;s24;s9;s10;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s18;s20;s20;s2;s3;s4;s21;s21;s21;s23;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1865.inp" -scrdir="/scratch/" chk=000190592-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 000190592 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.001031 0.000140 0.098580 0.023135 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.099594e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2656.3136199750 320 744 320 99 99 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 56 56 56 1.00e+00 60 F C20H30O6 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 0 336.21039999999977 AuxInfo=1/0/N:25,26,21,20,16,23,18,14,15,24,19,12,17,10,22,13,11,9,7,8,4,6,3,2,5,1/E:(1,2)/CRV:4.3,7.3,11.3,12.3,15.3,22.1/rA:56OOOOOO1CCCCCC3CCCCCC3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s7;s1s8;s1;s7s11;s3s9s11;s8;s4s8;s7;s5s14;s10;s17s18;s12;s19;s5s6;s22;s23;s24;s24;s9;s10;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s18;s20;s20;s2;s3;s4;s21;s21;s21;s23;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3863186 0.1257090 0.1104721 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= 23436 NPrTT= 118006 LenC2= 20300 LenP2D= 62715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.03D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 308 309 310 311 311 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1229.30812142502 -1229.31466096222 -0.006539537200 -1229.63724072425 -0.322579762033 -1228.29799109354 1.339249630706 -1229.71963558357 -1.421644490026 -1229.84504715359 -0.125411570016 -1229.85019441701 -0.005147263421 -1229.85059334627 -0.000398929266 -1229.85076328599 -0.000169939718 -1229.85078101464 -0.000017728646 -1229.85118311820 -0.000402103559 -1229.85119061568 -0.000007497482 -1229.85118673092 0.000003884753 -1229.85119148679 -0.000004755860 -1229.85119167767 -0.000000190886 -1229.85119168541 -0.000000007739 -1229.85119168589 -0.000000000480 -1229.85119168599 -0.000000000098 -1229.85119168606 -0.000000000070 -1229.85119169 19 1.223871853056e+03 -8.184083392589e+03 3.074046727872e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330238 IEndB= 330238 NGot= 402653184 MDV= 402442307 LenX= 402442307 LenY= 402339466 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652300 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= 760000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 3.22D+02 4.87D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 7.55D+01 1.34D+00. 168 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 1.97D-01 3.88D-02. 168 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 6.36D-05 6.61D-04. 91 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 9.22D-09 9.81D-06. 3 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 1.00D-12 7.81D-08. 2 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 6.54D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 768 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.797 -4.237 217.130 0.557 -9.232 197.948 429.348 -3.590 358.763 -21.035 -11.675 388.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15610S 2017-10-18T10:08:14.000+02:00 -18.82199 -18.78264 -18.77587 -18.76325 -18.76033 -18.74432 -10.04289 -9.97554 -9.96493 -9.96403 -9.95672 -9.95461 -9.94098 -9.93242 -9.93126 -9.93090 -9.92397 -9.92298 -9.92258 -9.91523 -9.90845 -9.90820 -9.90050 -9.88883 -9.88454 -9.88219 -1.01628 -0.95579 -0.94340 -0.93320 -0.92032 -0.91555 -0.78897 -0.77802 -0.74782 -0.72747 -0.69966 -0.68177 -0.66932 -0.66106 -0.64133 -0.61967 -0.61453 -0.60579 -0.58759 -0.57605 -0.54248 -0.53575 -0.53212 -0.51238 -0.48917 -0.47603 -0.46094 -0.45927 -0.45307 -0.44245 -0.44038 -0.43647 -0.43080 -0.41951 -0.41356 -0.40982 -0.40407 -0.40091 -0.39522 -0.38922 -0.38500 -0.38402 -0.37492 -0.37252 -0.36664 -0.36347 -0.34975 -0.34632 -0.34348 -0.34148 -0.33649 -0.33310 -0.33146 -0.32906 -0.32318 -0.31657 -0.30295 -0.29918 -0.29827 -0.29732 -0.29541 -0.28709 -0.28379 -0.27137 -0.26515 -0.26225 -0.24865 -0.24555 -0.23409 -0.23161 -0.22643 -0.20863 -0.20772 -0.06718 -0.05749 -0.04430 0.02949 0.03369 0.04736 0.06096 0.06386 0.07818 0.08015 0.08384 0.09091 0.09272 0.09557 0.10011 0.10484 0.11007 0.11222 0.11590 0.11810 0.12269 0.12659 0.13005 0.13300 0.13513 0.13651 0.13888 0.14090 0.14291 0.14608 0.15161 0.15790 0.16080 0.16223 0.16601 0.16739 0.17491 0.17538 0.17840 0.18128 0.18378 0.18944 0.19261 0.19399 0.19973 0.20204 0.20940 0.21177 0.21784 0.22347 0.22524 0.22712 0.23853 0.24305 0.24505 0.25604 0.25656 0.26366 0.26918 0.27522 0.28584 0.28773 0.29308 0.30336 0.30839 0.31121 0.32040 0.32216 0.32581 0.32879 0.33101 0.33794 0.34286 0.35366 0.35508 0.35731 0.36055 0.37137 0.37693 0.37992 0.39006 0.39510 0.39820 0.40548 0.40821 0.41376 0.41706 0.42093 0.43684 0.43938 0.44555 0.45591 0.45962 0.46287 0.46538 0.46767 0.47310 0.48511 0.49324 0.49778 0.50450 0.51883 0.52289 0.52843 0.53905 0.55647 0.56292 0.57444 0.58441 0.59432 0.59627 0.60161 0.61555 0.63338 0.64033 0.65633 0.66842 0.67930 0.70178 0.70717 0.71524 0.72404 0.73592 0.75550 0.76392 0.78224 0.79934 0.82669 0.84095 0.84542 0.85047 0.86089 0.86981 0.90447 0.91033 0.91366 0.92314 0.92624 0.93606 0.94201 0.94897 0.95938 0.97129 0.97360 0.97878 0.98352 0.99531 1.00515 1.01236 1.02296 1.03203 1.04860 1.05466 1.06432 1.06939 1.07580 1.08678 1.09211 1.11361 1.11591 1.12095 1.12637 1.12991 1.13929 1.14657 1.15405 1.16472 1.16934 1.17375 1.19686 1.19867 1.20906 1.23164 1.23783 1.23970 1.26845 1.28214 1.28969 1.31072 1.32640 1.34001 1.35430 1.37241 1.37951 1.40826 1.41489 1.47385 1.51162 1.55939 1.69898 1.76825 1.78897 1.79467 1.81277 1.84959 22.35820 22.38895 22.46518 22.52336 22.52884 22.56678 22.59263 22.60186 22.62045 22.62476 22.63128 22.63653 22.65220 22.65709 22.66687 22.69619 22.71405 22.72641 22.74425 22.77521 41.51133 41.52169 41.53430 41.55461 41.55813 41.57101 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 O O O O O O 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 -0.257150 -0.418776 -0.458325 -0.449267 -0.339379 -0.229218 0.132263 0.306278 -0.195833 -0.197557 -0.421728 0.545198 -0.126474 -0.608432 -0.499514 -0.793580 -0.188985 -0.449904 0.489907 -0.795331 -0.815828 0.296289 -0.533761 -0.054182 -0.705801 -0.690455 0.247024 0.239388 0.273864 0.250244 0.267625 0.253055 0.236271 0.220125 0.209613 0.283642 0.197165 0.266700 0.231338 0.234409 0.232482 0.329032 0.373781 0.384605 0.230093 0.238776 0.236969 0.232818 0.244662 0.216747 0.235112 0.218775 0.212745 0.209393 0.210835 0.242258 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 O O O O O C C C C C C C C C C C C C C C C C C C C -0.257150 -0.089745 -0.084544 -0.064662 -0.339379 -0.229218 0.132263 0.306278 0.051191 0.041831 -0.147864 0.545198 0.123770 -0.087751 -0.043119 -0.103159 0.077716 -0.218566 0.489907 -0.328440 -0.109990 0.296289 -0.056281 0.162565 -0.039169 -0.027970 0.00000 -9.47839063e-01 2.79817428e-01 8.04962921e-01 2.82797290e+02 -4.23666275e+00 2.17129822e+02 5.56692236e-01 -9.23198680e+00 1.97948173e+02 -8.5537 -6.6398 0.0008 0.0009 0.0011 13.3425 24.7568 26.6925 38.4852 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7027 26.5915 38.4616 41.1432 73.7888 82.3634 90.4477 99.6195 120.3373 129.8567 141.7081 151.3281 153.9345 174.4552 199.6198 212.4755 223.6038 240.4071 241.9234 249.7929 264.3492 273.1778 286.4017 288.5948 293.5888 305.5611 315.5640 326.2711 335.1202 347.1200 356.9017 373.3446 378.4320 414.2874 415.4453 436.6976 451.6305 457.1444 485.6340 499.6271 528.9926 547.0624 557.3116 582.5929 600.6690 613.0907 643.0259 683.2318 712.4413 718.5588 725.2714 740.8963 762.8380 774.6280 780.7998 784.0611 805.8188 850.2869 862.4700 866.2767 875.4192 889.4710 898.2399 913.5508 922.7933 938.5701 943.3405 952.5331 958.3844 966.1569 968.0840 980.2787 992.6420 1001.3093 1012.7337 1029.2402 1037.5775 1048.1156 1048.9325 1053.7838 1067.7431 1103.9687 1112.7338 1127.7427 1130.3599 1150.5128 1154.4557 1176.1413 1184.7927 1186.9554 1199.5326 1205.5418 1210.2354 1234.8954 1239.5211 1247.4936 1251.6483 1264.3028 1280.4112 1295.4492 1303.8509 1308.8878 1316.6423 1323.1935 1327.3382 1341.4526 1348.0541 1349.3763 1359.2942 1369.9915 1381.5639 1383.9566 1385.8847 1399.2733 1402.3899 1409.0318 1414.1595 1430.0982 1448.6852 1455.8526 1457.7063 1466.8562 1468.0499 1469.8711 1471.0187 1473.4221 1485.9974 1487.4463 1491.5015 1644.1386 1681.4994 1690.6300 2941.4988 2965.8906 2972.3635 2975.3959 2975.9290 2981.7044 3002.3286 3004.2027 3007.2877 3012.6982 3021.0426 3051.3168 3066.0720 3069.0256 3073.1077 3074.3053 3077.8646 3080.9843 3082.2262 3083.0336 3084.6693 3086.1656 3090.1080 3091.4898 3117.6233 3118.4544 3191.8429 3417.5625 3464.2019 3537.2150 4.2311 3.5039 6.2542 3.7233 5.0239 3.8690 3.3722 3.4618 3.2535 4.6775 2.7320 2.8868 1.7470 3.6780 1.2702 2.0942 1.4321 4.2727 3.4492 3.4626 1.1283 4.0686 3.1234 2.5837 3.4299 3.6520 2.2263 2.9464 4.4400 1.8136 2.1091 2.5738 2.4951 3.3213 2.8848 2.5598 3.2210 3.3699 1.6359 3.0198 3.8018 3.3629 3.9073 4.2221 3.4198 4.3999 3.0101 1.2403 1.6226 3.3254 4.1997 3.2688 4.0813 3.4504 2.8918 3.3233 3.4168 2.6829 3.4587 2.3867 2.6016 2.1979 1.6824 2.2064 1.3320 2.3276 2.0449 1.4382 2.0254 2.9032 1.5792 2.1118 4.1973 5.1227 3.3483 3.5207 2.2522 2.6665 1.7278 1.7856 2.2165 1.5018 2.0307 1.8270 2.0107 2.4744 2.5651 2.0831 2.0139 2.0169 1.6526 1.9403 1.4376 1.4238 1.2834 1.3055 1.4613 1.4415 1.2175 3.2980 1.4321 1.2638 1.2807 1.3950 1.5301 1.2946 1.2897 1.3652 1.5712 1.3708 1.4252 1.2174 1.2709 1.2436 1.2122 1.1880 1.1658 1.1600 1.0817 1.0961 1.0523 1.0627 1.0623 1.0678 1.0457 1.0564 1.0532 1.0555 1.0481 9.8950 6.4425 7.1741 1.0830 1.0676 1.0427 1.0371 1.0724 1.0391 1.0398 1.0842 1.0724 1.0606 1.0711 1.0963 1.0991 1.0952 1.1002 1.1000 1.0993 1.0882 1.1023 1.0957 1.0901 1.0996 1.0995 1.0618 1.0980 1.0912 1.1136 1.0654 1.0655 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5.6719 5.7597 6.0140 6.0877 6.0779 6.1219 6.1254 6.1355 6.0860 6.1698 6.1362 6.1113 6.1705 6.1857 5.9789 6.2880 6.2520 6.6847 7.3314 7.5335 7.8586 0.3603 1.0192 1.5069 0.7567 1.7940 2.6398 0.0707 0.8045 0.3703 0.5161 9.6746 0.9973 1.6802 1.4597 1.5830 2.1314 3.0226 35.9603 3.8767 3.8441 0.2841 5.9650 2.1866 1.3476 0.6120 0.4666 48.8641 31.4670 34.4469 14.3195 3.7264 9.8585 24.6616 3.5793 3.2334 3.1965 15.3617 15.4667 95.5009 3.9448 2.3136 19.0900 4.5276 4.6994 4.4588 3.8654 11.7584 75.6327 3.2372 2.5365 14.5149 15.1795 4.4517 11.0751 18.2783 1.6844 9.5890 73.5746 44.6639 44.8347 13.5240 8.5015 16.6412 92.6854 25.2080 68.1635 77.1849 46.2211 17.8403 75.4256 0.1945 20.1098 79.1359 77.9185 99.4605 2.5322 114.4967 0.1199 20.6533 12.1455 32.6752 5.4725 1.1449 20.9727 1.8289 7.4046 189.0731 14.0796 5.5634 28.1870 10.9028 22.3284 20.1664 27.6956 20.4048 7.8041 7.2924 59.5039 7.0059 0.2907 7.9917 4.4855 1.3365 14.9063 1.1500 10.5923 42.0807 12.1316 4.9194 7.1678 5.0106 8.5039 28.0191 18.1609 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