Gaussian 09 GINC-KIMIK2070 CBGUSER 000236666 EM64L-G09RevD.01 15-Dec-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 260.20209999999986 0 1 AuxInfo=1/0/N:17,16,15,12,11,14,20,9,18,8,19,13,21,4,3,6,10,7,5,2,1/CRV:7.3,9.3,13.3,20.1/rA:49OO1CCCCCCCCCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s6s8;s1s5;s3;s4;s7;s10s11;s12s13;s5;s7;s7;s13;s18;s2s19s20;s3;s4;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s1;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4288.inp" -scrdir="/scratch/" chk=000236666.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 000236666 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 16 16 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 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 10 48 21 4 5 11 22 6 12 23 8 10 16 7 9 24 13 17 18 9 25 26 27 28 14 29 14 30 31 15 32 33 15 19 34 35 36 37 38 39 40 41 42 43 44 20 45 21 46 47 21 49 1.4368 0.9738 1.2131 1.5351 1.5632 1.5388 1.1213 1.5583 1.5383 1.1178 1.5378 1.5629 1.5344 1.5613 1.5452 1.1188 1.5637 1.538 1.5207 1.539 1.1061 1.1048 1.1084 1.108 1.5478 1.1081 1.545 1.1004 1.1028 1.5329 1.1066 1.1069 1.5362 1.5346 1.1215 1.1064 1.1006 1.1066 1.1066 1.0967 1.0985 1.0937 1.0958 1.0964 1.0963 1.3364 1.0927 1.5157 1.1098 1.1093 1.4859 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 5 5 11 3 3 3 6 6 12 3 3 3 8 8 10 4 4 4 7 7 9 6 6 6 13 13 17 5 5 5 9 9 25 6 6 6 8 8 27 1 1 1 5 5 14 3 3 3 14 14 30 4 4 4 15 15 32 7 7 7 15 15 19 10 10 10 11 11 35 12 12 12 13 13 37 5 5 5 39 39 40 7 7 7 42 42 43 7 7 20 13 13 13 21 21 46 18 18 21 2 2 19 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 48 5 11 22 11 22 22 6 12 23 12 23 23 8 10 16 10 16 16 7 9 24 9 24 24 13 17 18 17 18 18 9 25 26 25 26 26 8 27 28 27 28 28 5 14 29 14 29 29 14 30 31 30 31 31 15 32 33 32 33 33 15 19 34 19 34 34 11 35 36 35 36 36 13 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 20 45 45 21 46 47 46 47 47 21 49 49 19 20 20 110.8589 110.7811 119.5117 107.2937 103.8303 108.0625 106.8599 107.346 111.4064 109.4185 111.1402 108.8862 108.6013 107.3437 100.2865 113.5742 115.5016 110.5519 109.3105 110.4864 111.5342 107.6736 112.1968 107.2488 107.4536 107.5527 111.6973 110.6973 112.2333 107.6585 106.9542 110.0343 110.4456 110.8356 109.9886 109.6723 105.7843 113.4748 109.6757 109.3595 109.2172 109.0415 105.7835 114.096 105.4579 106.8236 105.5552 112.2662 112.5547 104.0894 112.0023 111.4338 111.7467 111.0783 106.5973 111.4464 109.6356 110.2494 109.7282 109.9455 105.6734 111.4899 111.2247 107.1089 111.5152 107.8215 107.4326 106.9492 109.3777 110.9605 111.6583 111.7046 106.225 110.3653 109.8539 110.2583 110.0301 110.5121 105.7239 111.6024 111.1371 111.79 107.419 107.6591 106.9921 111.6381 111.2199 111.4955 107.5054 107.3602 107.3964 122.8881 115.7758 121.3188 112.3739 111.0954 110.6042 108.4629 109.3231 104.6726 122.7985 122.7519 114.4489 121.1461 121.7684 117.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D177 D178 D179 D180 D181 D182 D183 D184 D185 48 48 48 5 5 5 11 11 11 22 22 22 4 4 4 11 11 11 22 22 22 4 4 4 5 5 5 22 22 22 3 3 3 12 12 12 23 23 23 3 3 3 6 6 6 23 23 23 3 3 3 10 10 10 16 16 16 3 3 3 8 8 8 16 16 16 3 3 3 8 8 8 10 10 10 4 4 4 9 9 9 24 24 24 4 4 4 7 7 7 24 24 24 6 6 6 17 17 17 18 18 18 6 6 6 13 13 13 18 18 18 6 6 13 13 17 17 5 5 5 25 25 25 26 26 26 1 1 1 5 5 5 29 29 29 3 3 3 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 7 7 7 19 19 19 34 34 34 7 7 7 15 15 15 34 34 34 7 7 45 45 13 13 46 46 47 47 18 18 49 49 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 20 20 20 20 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 5 14 29 6 12 23 6 12 23 6 12 23 8 10 16 8 10 16 8 10 16 14 30 31 14 30 31 14 30 31 7 9 24 7 9 24 7 9 24 15 32 33 15 32 33 15 32 33 9 25 26 9 25 26 9 25 26 1 14 29 1 14 29 1 14 29 39 40 41 39 40 41 39 40 41 13 17 18 13 17 18 13 17 18 8 27 28 8 27 28 8 27 28 15 19 34 15 19 34 15 19 34 42 43 44 42 43 44 42 43 44 20 45 20 45 20 45 6 27 28 6 27 28 6 27 28 11 35 36 11 35 36 11 35 36 10 35 36 10 35 36 10 35 36 13 37 38 13 37 38 13 37 38 12 37 38 12 37 38 12 37 38 21 46 47 21 46 47 21 46 47 21 49 21 49 2 20 2 20 2 20 2 19 2 19 -45.7048 -161.0751 78.9666 62.8613 -175.2495 -55.1517 -176.5677 -54.6785 65.4193 -54.8801 67.0091 -172.8931 -65.491 173.5054 57.0254 165.0123 44.0087 -72.4713 51.7798 -69.2238 174.2962 -160.6083 78.4998 -40.8146 -36.6066 -157.4985 83.1872 77.4891 -43.4028 -162.7172 179.3914 -55.0886 62.5664 57.3361 -177.1438 -59.4889 -62.2506 63.2694 -179.0756 -174.9609 63.3562 -52.5786 -55.2961 -176.979 67.0862 64.4603 -57.2226 -173.1575 58.591 -63.027 -179.931 169.4606 47.8426 -69.0614 -65.7803 172.6017 55.6977 -150.0178 -34.7046 88.2656 95.0055 -149.6812 -26.7111 -30.3946 84.9187 -152.1112 -46.12 73.7667 -166.7622 74.6073 -165.506 -46.0349 -157.18 -37.2932 82.1779 -58.3411 65.2303 -175.7033 176.514 -59.9147 59.1518 58.7466 -177.682 -58.6155 52.4281 -70.0104 174.4066 176.9952 54.5567 -61.0263 -65.3594 172.2022 56.6191 59.832 -175.0169 -57.8999 -63.4116 61.7395 178.8565 179.1538 -55.6951 61.4219 177.3591 -62.5639 57.2783 -61.7572 58.3198 178.162 56.0964 176.1734 -63.9845 147.9449 -33.5506 30.6477 -150.8478 -90.1615 88.3431 -54.1895 68.5024 -176.3448 67.7005 -169.6076 -54.4548 -176.3592 -53.6673 61.4855 134.3139 13.2369 -103.6294 13.2047 -107.8723 135.2614 -109.5814 129.3416 12.4752 14.3431 133.9622 -107.2453 135.4059 -104.975 13.8176 -105.691 13.9281 132.7206 55.6901 177.1886 -66.6823 177.3193 -61.1822 54.9469 -66.8669 54.6316 170.7607 -58.9056 179.7005 63.3176 176.1053 54.7113 -61.6716 58.3959 -62.998 -179.3809 53.0797 -68.6473 175.5624 178.2167 56.4896 -59.3007 -63.8399 174.433 58.6427 -0.8604 178.8059 -179.284 0.3823 158.2536 -22.5539 -78.5315 100.661 35.05 -145.7575 174.9776 -4.2095 -4.714 176.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 16653 NPrTT= 83146 LenC2= 15099 LenP2D= 48732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.02D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00206 0.00238 0.00395 0.00468 0.00496 0.00524 0.00628 0.00736 0.00815 0.01207 0.01278 0.01356 0.01588 0.01935 0.01994 0.02097 0.02557 0.02666 0.03004 0.03399 0.03559 0.03612 0.03847 0.03940 0.04074 0.04201 0.04288 0.04479 0.04572 0.04640 0.04752 0.04760 0.04851 0.04900 0.04935 0.05029 0.05092 0.05269 0.05350 0.05359 0.05399 0.05486 0.05490 0.05567 0.05603 0.05628 0.05695 0.05806 0.05993 0.06225 0.06897 0.07099 0.07181 0.07372 0.07650 0.07808 0.07967 0.08067 0.08265 0.08308 0.08558 0.09489 0.10031 0.10535 0.11035 0.11260 0.11795 0.12464 0.13419 0.14107 0.14389 0.15115 0.15541 0.15895 0.15964 0.15997 0.16001 0.16017 0.16040 0.16165 0.16261 0.16870 0.18022 0.18163 0.18935 0.19662 0.21256 0.21607 0.22368 0.22693 0.24720 0.25146 0.26490 0.26949 0.27042 0.27719 0.27863 0.28008 0.28158 0.28260 0.28339 0.28545 0.28645 0.28945 0.29193 0.29478 0.30446 0.30962 0.31424 0.31582 0.31727 0.32158 0.32288 0.32694 0.32732 0.32816 0.32843 0.32924 0.32963 0.32966 0.32984 0.32995 0.33078 0.33138 0.33199 0.33478 0.33631 0.33783 0.33920 0.34082 0.34224 0.34311 0.34359 0.34585 0.34689 0.34734 0.40244 0.52279 0.54807 0.84434 RFO step: Lambda=-3.84145023D-08. 1 2 0.00058005 0.00000041 0.00000041 0.00000014 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 2.77689 1.87213 2.39733 2.91499 2.94698 2.93614 2.10986 2.96618 2.92526 2.09901 2.92257 2.95365 2.92841 2.98819 2.94204 2.10772 2.96948 2.95432 2.88246 2.93793 2.10015 2.09708 2.09095 2.09115 2.93755 2.10665 2.96191 2.08613 2.09116 2.91784 2.09176 2.10012 2.91509 2.91864 2.10431 2.08689 2.08525 2.09395 2.09534 2.08492 2.08540 2.08738 2.08522 2.08550 2.08653 2.58353 2.07645 2.89282 2.09718 2.08958 2.80267 2.07305 1.90289 1.98014 2.08982 1.85220 1.81456 1.85249 1.85936 1.88868 1.94816 1.89277 1.94973 1.90216 1.88119 1.88521 1.72611 1.98262 2.01619 1.93477 1.91187 1.95151 1.94295 1.85060 1.99186 1.84931 1.86725 1.88202 1.93865 1.94140 1.96115 1.87833 1.86218 1.94263 1.90385 1.94078 1.90312 1.90262 1.86906 1.97584 1.91746 1.92289 1.90241 1.88662 1.85439 2.02930 1.89216 1.90906 1.82477 1.88061 1.92573 1.81340 1.95529 1.93349 1.95669 1.93918 1.86734 1.96104 1.91174 1.90116 1.92364 1.90189 1.86152 1.95875 1.95738 1.83831 1.97427 1.86259 1.86166 1.84863 1.88876 1.94108 1.95406 1.96165 1.86951 1.92647 1.92037 1.92385 1.90878 1.92549 1.85770 1.95786 1.95365 1.91645 1.88055 1.88758 1.86412 1.93712 1.95008 1.93647 1.88745 1.86777 1.88183 2.16608 2.04814 2.06795 1.96347 1.93525 1.93911 1.88432 1.88696 1.85008 2.13863 2.12035 2.02392 2.12923 2.11932 2.03450 -1.23860 2.99623 0.89560 1.04208 -3.08873 -1.01892 -3.08693 -0.93456 1.13526 -0.98525 1.16712 -3.04625 -1.06167 3.11616 1.09215 2.92311 0.81776 -1.20625 0.96548 -1.13987 3.11930 -2.81499 1.35241 -0.73130 -0.58254 -2.69833 1.50114 1.37011 -0.74568 -2.82939 3.09244 -0.93990 1.08477 0.94103 -3.09131 -1.06665 -1.13574 1.11510 3.13977 -3.04177 1.09729 -0.93269 -0.92446 -3.06859 1.18462 1.16471 -0.97942 -3.00940 0.97017 -1.13053 3.09520 2.88310 0.78240 -1.27506 -1.21239 2.97010 0.91263 -2.82836 -0.74314 1.30575 1.44880 -2.74917 -0.70028 -0.75063 1.33459 -2.89971 -1.18777 0.92874 2.99600 0.93872 3.05523 -1.16069 -3.09928 -0.98277 1.08449 -0.96943 1.18654 -3.02514 3.08892 -1.03829 1.03321 1.03903 -3.08818 -1.01668 0.92333 -1.20787 3.03811 -3.13063 1.02136 -1.01585 -1.09109 3.06090 1.02370 1.02380 -3.01438 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-0.00013 -0.00019 -0.00039 -0.00027 -0.00013 -0.00033 -0.00021 -0.00022 -0.00019 -0.00021 -0.00017 -0.00013 -0.00016 -0.00021 -0.00018 -0.00020 -0.00021 -0.00027 -0.00023 -0.00033 -0.00040 -0.00036 -0.00022 -0.00028 -0.00024 -0.00029 -0.00030 -0.00032 -0.00024 -0.00025 -0.00027 -0.00032 -0.00033 -0.00035 -0.00063 -0.00073 -0.00057 -0.00063 -0.00072 -0.00057 -0.00052 -0.00062 -0.00046 0.00033 0.00034 0.00034 0.00053 0.00055 0.00055 0.00043 0.00045 0.00045 0.00005 -0.00003 0.00011 -0.00009 -0.00016 -0.00002 -0.00005 -0.00012 0.00002 -0.00004 -0.00006 -0.00006 -0.00005 -0.00007 -0.00007 -0.00007 -0.00008 -0.00009 0.00135 0.00131 0.00136 0.00139 0.00135 0.00141 0.00139 0.00134 0.00140 0.00042 0.00044 0.00040 0.00041 0.00039 0.00041 0.00017 0.00010 0.00010 0.00025 0.00018 0.00017 0.00014 0.00007 0.00006 0.00060 0.00082 0.00075 0.00046 0.00068 0.00061 0.00050 0.00072 0.00065 -0.00038 -0.00050 -0.00057 -0.00060 -0.00072 -0.00079 -0.00066 -0.00078 -0.00085 0.00040 0.00047 0.00050 0.00032 0.00039 0.00041 0.00030 0.00037 0.00039 -0.00034 -0.00043 -0.00043 -0.00033 -0.00042 -0.00042 -0.00034 -0.00043 -0.00043 -0.00058 -0.00080 -0.00062 -0.00063 -0.00085 -0.00066 -0.00059 -0.00081 -0.00063 0.00006 -0.00009 0.00005 -0.00011 0.00070 0.00100 0.00098 0.00128 0.00074 0.00104 -0.00052 -0.00082 -0.00037 -0.00067 2.77688 1.87214 2.39731 2.91502 2.94708 2.93606 2.10981 2.96620 2.92520 2.09899 2.92265 2.95354 2.92839 2.98822 2.94206 2.10768 2.96945 2.95435 2.88245 2.93790 2.10013 2.09711 2.09095 2.09117 2.93744 2.10667 2.96198 2.08620 2.09114 2.91782 2.09178 2.10011 2.91508 2.91863 2.10431 2.08690 2.08523 2.09396 2.09537 2.08489 2.08544 2.08737 2.08524 2.08552 2.08654 2.58352 2.07646 2.89287 2.09719 2.08962 2.80266 2.07306 1.90296 1.98006 2.08978 1.85221 1.81460 1.85248 1.85946 1.88863 1.94826 1.89275 1.94981 1.90212 1.88112 1.88521 1.72598 1.98263 2.01624 1.93477 1.91193 1.95155 1.94285 1.85066 1.99175 1.84933 1.86737 1.88206 1.93863 1.94136 1.96115 1.87831 1.86221 1.94268 1.90389 1.94081 1.90313 1.90256 1.86899 1.97593 1.91730 1.92291 1.90251 1.88661 1.85435 2.02945 1.89207 1.90902 1.82477 1.88058 1.92573 1.81338 1.95513 1.93373 1.95665 1.93919 1.86731 1.96089 1.91173 1.90132 1.92371 1.90189 1.86147 1.95870 1.95740 1.83832 1.97427 1.86262 1.86165 1.84857 1.88875 1.94123 1.95390 1.96173 1.86951 1.92639 1.92046 1.92383 1.90884 1.92547 1.85768 1.95779 1.95369 1.91647 1.88049 1.88756 1.86421 1.93707 1.95008 1.93651 1.88744 1.86776 1.88185 2.16609 2.04805 2.06803 1.96368 1.93536 1.93902 1.88432 1.88687 1.84992 2.13858 2.12035 2.02396 2.12914 2.11935 2.03455 -1.23596 2.99882 0.89827 1.04237 -3.08832 -1.01855 -3.08670 -0.93421 1.13557 -0.98491 1.16758 -3.04582 -1.06169 3.11614 1.09212 2.92317 0.81782 -1.20620 0.96543 -1.13992 3.11925 -2.81469 1.35284 -0.73088 -0.58235 -2.69800 1.50146 1.37033 -0.74532 -2.82904 3.09240 -0.94015 1.08464 0.94084 -3.09170 -1.06691 -1.13587 1.11477 3.13956 -3.04199 1.09710 -0.93290 -0.92463 -3.06872 1.18446 1.16450 -0.97960 -3.00960 0.96996 -1.13080 3.09497 2.88276 0.78201 -1.27542 -1.21261 2.96982 0.91240 -2.82865 -0.74345 1.30543 1.44856 -2.74942 -0.70054 -0.75095 1.33426 -2.90005 -1.18840 0.92801 2.99543 0.93809 3.05451 -1.16126 -3.09981 -0.98339 1.08403 -0.96911 1.18689 -3.02480 3.08945 -1.03774 1.03376 1.03946 -3.08773 -1.01623 0.92337 -1.20790 3.03823 -3.13072 1.02120 -1.01586 -1.09113 3.06078 1.02372 1.02376 -3.01444 -0.99625 -1.11849 1.12650 -3.13850 3.11968 -0.91852 1.09968 -3.03941 -0.93122 1.16947 -0.92937 1.17882 -3.00367 1.12521 -3.04978 -0.94909 2.52257 -0.66826 0.46460 -2.72622 -1.64380 1.44856 -0.94454 1.19497 -3.07974 1.15666 -2.98701 -0.97853 -3.09162 -0.95211 1.05637 2.57881 0.48088 -1.56811 0.40337 -1.69456 2.53963 -1.61425 2.57100 0.52201 0.10756 2.16246 -2.01558 2.22220 -2.00609 0.09905 -1.97252 0.08238 2.18752 0.96013 3.06841 -1.17121 3.09746 -1.07744 0.96612 -1.14863 0.95965 3.00321 -1.02799 3.13998 1.10239 3.01909 0.90388 -1.13371 0.97726 -1.13795 3.10764 0.94469 -1.16768 3.06297 -3.10172 1.06910 -0.98343 -1.05931 3.11151 1.05898 0.00327 3.11770 -3.08856 0.02587 2.70553 -0.45394 -1.43632 1.68739 0.55776 -2.60171 3.10221 -0.02161 -0.01361 -3.13743 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.003387 0.000580 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.286879e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 10 48 21 4 5 11 22 6 12 23 8 10 16 7 9 24 13 17 18 9 25 26 27 28 14 29 14 30 31 15 32 33 15 19 34 35 36 37 38 39 40 41 42 43 44 20 45 21 46 47 21 49 1.4695 0.9907 1.2686 1.5425 1.5595 1.5537 1.1165 1.5696 1.548 1.1107 1.5466 1.563 1.5496 1.5813 1.5569 1.1154 1.5714 1.5634 1.5253 1.5547 1.1114 1.1097 1.1065 1.1066 1.5545 1.1148 1.5674 1.1039 1.1066 1.5441 1.1069 1.1113 1.5426 1.5445 1.1136 1.1043 1.1035 1.1081 1.1088 1.1033 1.1035 1.1046 1.1034 1.1036 1.1041 1.3671 1.0988 1.5308 1.1098 1.1058 1.4831 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 4 5 5 11 3 3 3 6 6 12 3 3 3 8 8 10 4 4 4 7 7 9 6 6 6 13 13 17 5 5 5 9 9 25 6 6 6 8 8 27 1 1 1 5 5 14 3 3 3 14 14 30 4 4 4 15 15 32 7 7 7 15 15 19 10 10 10 11 11 35 12 12 12 13 13 37 5 5 5 39 39 40 7 7 7 42 42 43 7 7 20 13 13 13 21 21 46 18 18 21 2 2 19 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 48 5 11 22 11 22 22 6 12 23 12 23 23 8 10 16 10 16 16 7 9 24 9 24 24 13 17 18 17 18 18 9 25 26 25 26 26 8 27 28 27 28 28 5 14 29 14 29 29 14 30 31 30 31 31 15 32 33 32 33 33 15 19 34 19 34 34 11 35 36 35 36 36 13 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 20 45 45 21 46 47 46 47 47 21 49 49 19 20 20 109.0275 113.4536 119.738 106.123 103.9669 106.1399 106.5337 108.2137 111.6211 108.4478 111.7114 108.9855 107.7842 108.0147 98.8987 113.5959 115.5194 110.8544 109.5421 111.8132 111.3229 106.0313 114.1249 105.9575 106.9855 107.8318 111.0763 111.2337 112.3657 107.6202 106.6951 111.3047 109.0827 111.1983 109.0408 109.0121 107.0891 113.2072 109.8626 110.1737 109.0 108.0952 106.2489 116.2702 108.4126 109.3811 104.5515 107.7513 110.336 103.9001 112.0297 110.7808 112.1098 111.1069 106.9908 112.3596 109.5348 108.9286 110.2167 108.9701 106.6573 112.2278 112.1497 105.3277 113.1173 106.7187 106.6652 105.9186 108.2178 111.2157 111.9593 112.394 107.1152 110.3788 110.0293 110.2282 109.3652 110.3223 106.4381 112.1769 111.9358 109.8042 107.7478 108.1506 106.8064 110.9886 111.7315 110.9518 108.1427 107.0153 107.8207 124.1074 117.3498 118.4846 112.4985 110.8815 111.1031 107.9637 108.1147 106.0017 122.5346 121.4868 115.9619 121.9956 121.4279 116.568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D176 D177 D178 D179 D180 D181 D182 D183 D184 48 48 48 5 5 5 11 11 11 22 22 22 4 4 4 11 11 11 22 22 22 4 4 4 5 5 5 22 22 22 3 3 3 12 12 12 23 23 23 3 3 3 6 6 6 23 23 23 3 3 3 10 10 10 16 16 16 3 3 3 8 8 8 16 16 16 3 3 3 8 8 8 10 10 10 4 4 4 9 9 9 24 24 24 4 4 4 7 7 7 24 24 24 6 6 6 17 17 17 18 18 18 6 6 6 13 13 13 18 18 18 6 6 13 13 17 17 5 5 5 25 25 25 26 26 26 1 1 1 5 5 5 29 29 29 3 3 3 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 7 7 7 19 19 19 34 34 34 7 7 7 15 15 15 34 34 34 7 7 45 45 13 13 46 46 47 47 18 18 49 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 20 20 20 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 5 14 29 6 12 23 6 12 23 6 12 23 8 10 16 8 10 16 8 10 16 14 30 31 14 30 31 14 30 31 7 9 24 7 9 24 7 9 24 15 32 33 15 32 33 15 32 33 9 25 26 9 25 26 9 25 26 1 14 29 1 14 29 1 14 29 39 40 41 39 40 41 39 40 41 13 17 18 13 17 18 13 17 18 8 27 28 8 27 28 8 27 28 15 19 34 15 19 34 15 19 34 42 43 44 42 43 44 42 43 44 20 45 20 45 20 45 6 27 28 6 27 28 6 27 28 11 35 36 11 35 36 11 35 36 10 35 36 10 35 36 10 35 36 13 37 38 13 37 38 13 37 38 12 37 38 12 37 38 12 37 38 21 46 47 21 46 47 21 46 47 21 49 21 49 2 20 2 20 2 20 2 19 2 -70.9663 171.6711 51.3139 59.7069 -176.9715 -58.3798 -176.868 -53.5464 65.0453 -56.4505 66.8711 -174.5371 -60.8293 178.5427 62.5755 167.482 46.8539 -69.1132 55.3181 -65.3099 178.7229 -161.287 77.4872 -41.9006 -33.3772 -154.603 86.0092 78.5013 -42.7245 -162.1123 177.1839 -53.8521 62.1526 53.9169 -177.119 -61.1143 -65.0733 63.8907 179.8955 -174.2804 62.8701 -53.4391 -52.9676 -175.8171 67.8737 66.7328 -56.1167 -172.4259 55.5865 -64.7743 177.3417 165.1892 44.8284 -73.0556 -69.465 170.1741 52.2901 -162.0534 -42.579 74.8138 83.0099 -157.5157 -40.1229 -43.0081 76.4662 -166.1409 -68.0544 53.2128 171.6583 53.7848 175.052 -66.5025 -177.5759 -56.3086 62.1368 -55.5445 67.9839 -173.3278 176.9819 -59.4897 59.1986 59.532 -176.9396 -58.2513 52.9028 -69.2057 174.0711 -179.3719 58.5196 -58.2036 -62.5146 175.3769 58.6537 58.6594 -172.7113 -57.0773 -64.082 64.5473 -179.8187 178.7484 -52.6223 63.0117 -174.223 -53.4299 66.9278 -53.329 67.4641 -172.1782 64.3905 -174.8164 -54.4587 144.5085 -38.3135 26.5971 -156.2249 -94.2051 82.9729 -54.1277 68.4612 -176.4614 66.2578 -171.1532 -56.0758 -177.1447 -54.5557 60.5217 147.7205 27.5052 -89.8893 23.0847 -97.1306 145.4749 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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 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 0 260.20209999999986 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2.604443 3.273206 4.451857 3.720520 5.041128 3.893650 5.759801 6.152250 7.161389 3.425722 4.604742 7.621957 6.518605 1.787919 1.772804 0.000000 8.489185 4.272661 5.585616 4.125727 5.996144 3.556715 2.213023 5.641455 4.165220 7.523250 6.696328 4.411529 2.814380 7.873045 3.451004 5.896482 1.103449 2.763946 2.773434 3.207953 3.252405 6.050487 3.801324 4.361082 6.225178 6.211580 3.803089 4.370544 7.856395 7.120347 6.501543 5.117689 5.156763 3.819482 8.313979 8.743762 4.260321 3.012116 4.943351 6.394234 6.634411 0.000000 7.035269 5.672860 4.193648 2.806435 4.597213 2.807194 2.222529 4.614826 3.396750 6.095710 5.135844 3.349402 2.936867 6.302824 2.897444 4.327205 1.103598 3.460904 3.648479 4.362070 4.511709 4.886783 2.169608 3.832103 5.348877 5.240621 2.912556 4.031762 6.587559 5.663284 4.819844 3.860997 4.297338 3.905091 6.645007 7.228893 3.908659 2.307983 3.394678 4.689838 5.161608 1.787153 0.000000 7.175459 5.478566 4.856037 3.678427 4.832611 2.903915 2.213079 4.301511 2.849018 6.393234 6.094465 4.566185 3.560570 6.998912 4.177158 4.634214 1.104145 2.681237 4.092676 3.689641 4.345741 5.388774 3.289672 3.868201 5.031889 4.672045 2.233329 3.047644 6.771706 6.742870 5.970742 5.297977 5.292291 4.346624 7.385610 7.940644 5.203829 3.868803 3.660918 5.329044 5.194509 1.774765 1.784069 0.000000 7.490774 4.522539 5.187111 4.296668 5.236183 2.764493 2.252568 4.100189 2.733467 6.572304 6.710653 5.039299 3.485675 7.462106 4.775184 5.789940 2.997352 1.098811 4.009493 2.123528 3.483923 5.136090 4.637145 2.919643 4.230462 4.537760 3.111903 2.043175 6.484224 7.171439 7.037391 6.082789 5.205643 3.578041 8.160927 8.166321 5.630632 5.102240 5.198573 6.685728 6.274700 3.441733 3.965369 2.794686 0.000000 9.694906 2.906548 6.271852 4.753030 7.122304 4.356008 2.901840 6.876554 5.492851 8.508475 7.249261 4.305174 2.199750 8.629206 2.855827 7.317663 2.870951 3.359379 1.109778 3.103186 2.150096 6.510130 4.749339 4.767859 7.205280 7.663219 5.478599 5.681939 8.687698 7.347371 7.137342 4.995242 4.812147 3.086955 9.208910 9.327595 3.110635 2.711026 6.520132 7.678344 8.212575 2.193766 3.271782 3.822724 4.403943 0.000000 10.069596 2.613168 6.439942 5.066389 7.538887 4.737209 3.550020 7.327349 6.113987 8.743759 7.340315 4.209532 2.199525 8.758400 2.819017 8.033843 4.168562 3.906313 1.105761 3.420296 2.149116 6.422601 5.390498 4.763521 7.413508 8.247531 6.388808 6.280745 8.747716 7.191182 7.401350 4.914508 4.339081 2.498371 9.476919 9.276029 2.543951 3.223542 7.418116 8.351601 8.996858 3.781570 4.520446 5.159397 5.000201 1.769430 0.000000 0.990689 11.216987 4.188350 5.438023 2.856021 5.637092 7.130943 3.206061 4.703705 2.022385 4.454544 6.730968 8.105559 3.316651 7.997624 3.280142 7.486678 7.744729 9.566046 9.066999 9.987730 4.355435 5.611857 5.768477 3.387661 2.838032 4.947363 5.237747 2.329760 5.314493 4.977467 6.922554 6.813049 8.038606 3.435485 3.785359 8.884879 8.240073 4.236067 3.735290 2.773074 8.587394 7.263073 7.159575 7.252862 9.882794 10.290058 0.000000 9.828315 2.626635 7.127491 6.030821 7.492325 4.654309 3.556260 6.456855 5.107443 8.787371 8.573857 6.233636 3.933308 9.521056 5.467531 8.090509 4.278441 2.153878 3.544045 1.097011 2.197168 6.945930 6.422539 4.563876 6.425204 6.971928 5.460299 4.481863 8.601435 8.815548 8.885531 7.298741 6.262674 3.903602 10.291976 10.132073 5.965866 5.857852 7.439566 8.889916 8.670710 4.085066 5.332263 4.417434 2.464474 4.044035 4.292232 9.625859 0.000000 0.8047372 0.1621340 0.1473577 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= 256 256 256 257 257 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 16653 NPrTT= 83146 LenC2= 15014 LenP2D= 48387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.52D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 257 257 257 257 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -889.556308268917 -889.733759173377 -0.177450904460 -889.965717745187 -0.231958571810 -887.603034094178 2.362683651009 -889.761229276252 -2.158195182074 -890.029291709534 -0.268062433282 -890.042437445746 -0.013145736213 -890.042914190973 -0.000476745227 -890.043094667715 -0.000180476742 -890.043098863834 -0.000004196118 -890.042847512844 0.000251350990 -890.042854259607 -0.000006746763 -890.042853989905 0.000000269702 -890.042854354316 -0.000000364411 -890.042854379965 -0.000000025649 -890.042854381133 -0.000000001168 -890.042854381425 -0.000000000291 -890.042854381463 -0.000000000038 -890.042854381513 -0.000000000050 -890.042854382 19 8.862289257440e+02 -5.735547541710e+03 2.126727708244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234108 IEndB= 234108 NGot= 402653184 MDV= 402506739 LenX= 402506739 LenY= 402435542 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. -1.07881066e+00 -2.22732708e-01 1.13849355e-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 8 8 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 -0.023015863 -0.001455406 0.009913727 0.081339992 0.000195795 -0.008186141 -0.000690700 -0.002757577 0.005331810 -0.000998271 0.002583058 -0.006599744 -0.001454279 0.002477983 -0.016732255 -0.000261736 -0.001998680 0.002723363 0.004433777 0.000572082 -0.011643660 -0.002507914 -0.003277399 -0.000750679 0.002366912 -0.007070753 0.000486927 0.002309834 0.003304092 0.001286646 0.003600918 0.006679868 -0.000258312 -0.003138291 0.005591447 0.005113723 0.001931267 0.003952986 0.002165488 -0.004990598 0.005943563 -0.003207583 0.001046180 0.004811513 -0.003353717 -0.000619655 0.009172782 0.004622342 -0.000899988 0.002262084 0.006855471 -0.026059580 0.001028351 0.003248162 -0.003693739 0.008535384 0.001500373 0.025032726 0.000363354 -0.005847962 -0.065068216 -0.002069412 0.006458416 -0.001009006 -0.002153939 0.004308531 0.000833330 0.003008024 -0.006947205 -0.000347953 0.001158740 0.003177958 0.000448556 0.002474040 -0.002390746 -0.000741189 -0.003716845 0.001738490 -0.001331640 -0.000000202 -0.001892661 -0.002538963 -0.000245409 0.000086262 0.007716627 0.002193953 -0.004140936 0.001074823 0.002711031 -0.000976487 0.000887715 -0.000623200 0.002964748 -0.001027141 0.000194757 0.000637531 0.000700989 -0.001902754 -0.002540847 -0.001055472 -0.001258982 0.005561313 0.000786562 -0.003127834 -0.001257365 -0.000184906 0.000802379 -0.002746912 0.001662575 0.000388831 -0.000963018 -0.000043749 -0.000500008 0.001073183 0.001773084 -0.002181012 0.002952918 -0.002156093 0.001816370 0.001567952 -0.001782642 -0.007505945 0.001554131 0.004421165 -0.000787536 0.001435534 -0.002487231 0.002544622 0.003495322 -0.000372206 -0.004423249 0.001561791 0.002502021 -0.004764321 -0.000926203 -0.000867490 -0.001385393 0.000105939 0.000956822 -0.002893032 -0.000874097 0.002002438 -0.014509812 0.001614685 0.001516198 -0.004158388 -0.001306209 0.081339992 0.010043498 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -890.058287008419 -890.058295666516 -0.000008658098 -890.058295587902 0.000000078614 -890.058295689172 -0.000000101269 -890.058295694919 -0.000000005748 -890.058295696219 -0.000000001300 -890.058295696322 -0.000000000102 -890.058295696416 -0.000000000094 -890.058295696 8 8.853687503087e+02 -5.690371871952e+03 2.104687372576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234108 IEndB= 234108 NGot= 402653184 MDV= 402506739 LenX= 402506739 LenY= 402435542 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 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 -18.758521 -18.744971 -9.980720 -9.945880 -9.928952 -9.926072 -9.910926 -9.910420 -9.910335 -9.907083 -9.903084 -9.900767 -9.899711 -9.899495 -9.899395 -9.896422 -9.895599 -9.894758 -9.892350 -9.889603 -9.879795 -0.936841 -0.925499 -0.796064 -0.776145 -0.730674 -0.721288 -0.695823 -0.683825 -0.659499 -0.648275 -0.621336 -0.610764 -0.605988 -0.567947 -0.556552 -0.537288 -0.521895 -0.500497 -0.492652 -0.479907 -0.458938 -0.450620 -0.438435 -0.435387 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0.10138 -0.13086 -0.09168 0.00166 0.08346 -0.03657 0.00337 0.02268 -0.01296 0.00338 0.05546 0.01054 0.00037 0.00041 -0.01034 -0.00371 -0.05765 0.02821 -0.04083 0.09996 0.00533 -0.00608 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13236 0.85940 0.94668 0.91826 1.13230 1.00421 1.29776 0.42006 0.23246 0.49863 1.13255 0.85913 0.97765 0.86556 1.05237 1.32086 0.98611 0.22725 0.44558 0.35629 1.17434 0.81391 0.71545 0.62974 0.87082 0.85279 0.88993 0.05251 0.04006 0.13152 1.17431 0.81392 0.71807 0.59665 0.86539 0.85620 0.89805 0.02519 0.03143 0.12201 1.17436 0.81389 0.71959 0.50975 0.86029 0.86124 0.85384 -0.05752 -0.01647 -0.10307 1.17437 0.81396 0.71701 0.62341 0.84587 0.85997 0.89204 -0.01405 0.05805 0.13904 1.17436 0.81382 0.71556 0.61756 0.86542 0.86094 0.84879 0.00781 -0.06871 -0.09970 1.17430 0.81410 0.71921 0.66820 0.86136 0.89337 0.89924 0.11954 0.16071 0.20964 1.17427 0.81411 0.71763 0.66560 0.86499 0.88405 0.91270 0.11253 0.16829 0.21494 1.17450 0.81392 0.73603 0.61055 0.77944 0.83971 0.90400 0.06079 0.08766 0.18816 1.17429 0.81418 0.71964 0.64894 0.84460 0.89486 0.91736 0.08746 0.17636 0.26055 1.17428 0.81413 0.71945 0.66050 0.87087 0.88707 0.90330 0.08730 0.17503 0.21289 1.17433 0.81404 0.71943 0.58584 0.85494 0.85753 0.90092 -0.02124 0.03138 0.14296 1.17429 0.81418 0.72253 0.62905 0.88495 0.84723 0.92636 0.13485 0.09756 0.22878 1.17427 0.81413 0.71861 0.66171 0.87006 0.88790 0.90629 0.09804 0.15219 0.19514 1.17422 0.81425 0.72067 0.72314 0.92348 0.92576 0.86615 0.22559 0.26990 0.15457 1.17423 0.81420 0.71968 0.74367 0.92913 0.92616 0.85461 0.26112 0.24975 0.14904 1.17451 0.81385 0.76338 0.51917 0.92594 0.91492 0.71658 -0.00872 0.12888 0.18399 1.17424 0.81406 0.72161 0.67616 0.87887 0.89501 0.91453 0.12058 0.19423 0.22050 1.17442 0.81400 0.75152 0.57677 0.92107 0.89996 0.78965 0.07045 0.12775 0.24109 1.17466 0.81387 0.79298 0.36868 0.85315 0.90546 0.69393 0.03783 0.06638 0.15700 0.51570 0.27329 0.51829 0.24374 0.51383 0.28203 0.51329 0.28556 0.51447 0.28825 0.51694 0.25813 0.51790 0.28252 0.51786 0.27896 0.51709 0.26803 0.51573 0.25833 0.51637 0.26246 0.51362 0.28326 0.51454 0.26761 0.51101 0.25004 0.51583 0.26730 0.51369 0.28481 0.51456 0.27768 0.51443 0.27190 0.51314 0.25320 0.50939 0.26316 0.51279 0.25072 0.51289 0.25805 0.51204 0.25830 0.51670 0.26026 0.50735 0.25646 0.50818 0.24752 0.49119 0.17737 0.51041 0.24563 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 O O 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 -0.442119 -0.223362 -0.171076 -0.101231 0.384107 -0.109659 0.264146 -0.519666 -0.529110 -0.194763 -0.538230 -0.504816 -0.060134 -0.459787 -0.478345 -0.797711 -0.821577 -0.132508 -0.609782 -0.366659 0.136074 0.211014 0.237972 0.204140 0.201147 0.197281 0.224930 0.199583 0.203172 0.214886 0.225940 0.221169 0.203118 0.217849 0.238944 0.216876 0.201493 0.207760 0.213668 0.233654 0.227444 0.236499 0.229061 0.229658 0.223048 0.236192 0.244308 0.331442 0.243958 0.00000 -1.27039007e+00 -2.71513734e-01 1.20609334e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2290 -0.6901 0.3066 3.3161 -180.4580 -119.1652 -126.3016 2.7467 9.3543 1.8809 -38.4831 22.8097 15.6734 2.7467 9.3543 1.8809 -133.6443 -21.7675 -11.7810 -2.2141 -9.1975 20.2672 1.9619 1.1014 -10.6295 -4.0682 -10225.4406 -1433.5576 -632.2294 19.2340 285.2363 40.3287 9.2830 17.6355 1.5109 -1357.1961 -1372.9333 -347.6857 44.3609 -2.7697 -4.0435 0 -890.0582957 7.061E-9 1.829E-5 -28.6112252,16.9584714,11.6527538,2.0420708,6.9546628,1.3983674 C01 [X(C19H28O2)] -1.2703901 -0.2715137 0.1206093 @ 0.000008501 0.000008991 -0.000036766 -0.000040274 0.000025505 0.000001226 -0.000036895 0.000017616 -0.000062096 0.000014656 0.000025715 0.000021580 -0.000021273 -0.000014057 0.000017082 -0.000000298 0.000005686 -0.000026322 0.000006119 0.000015914 -0.000001102 0.000031283 -0.000008026 -0.000002986 -0.000025689 -0.000004400 0.000003744 0.000006669 -0.000008040 0.000041960 0.000015104 -0.000044110 0.000070570 -0.000015520 -0.000021022 -0.000005015 -0.000010721 0.000011895 -0.000008536 -0.000006109 -0.000046355 -0.000044990 -0.000008241 0.000002672 -0.000005963 0.000002479 -0.000022807 -0.000016577 -0.000005275 0.000001306 -0.000007553 0.000037134 0.000007346 -0.000007834 -0.000037697 -0.000006839 -0.000014220 -0.000021342 0.000010497 -0.000012766 0.000071116 0.000010769 0.000016348 -0.000000455 -0.000011045 0.000020521 0.000002214 -0.000000050 -0.000007558 0.000006275 0.000001615 0.000012041 0.000004150 -0.000013528 0.000006763 0.000010008 -0.000020385 0.000003070 0.000022051 0.000004160 0.000002393 0.000013144 -0.000004396 -0.000002011 0.000007081 -0.000012523 -0.000004844 0.000002285 0.000000508 -0.000021226 -0.000017424 0.000005589 -0.000009527 -0.000017505 0.000005321 -0.000005285 -0.000003970 0.000011004 -0.000000313 -0.000003025 0.000007961 0.000000749 -0.000001512 -0.000016732 0.000017373 -0.000016500 -0.000013330 0.000017981 -0.000008363 0.000010939 0.000003559 -0.000007860 0.000004547 0.000006272 -0.000004327 -0.000002544 -0.000000916 0.000001669 0.000006009 0.000010265 0.000011325 -0.000016068 0.000002283 0.000012032 0.000018113 0.000000877 -0.000005843 0.000010941 0.000005506 0.000009462 0.000000016 0.000002796 -0.000006208 0.000011964 0.000003516 0.000010137 0.000025404 -0.000001167 -0.000004362 0.000026700 -0.000006306 0.000010995 -0.000020366 0.000026972 0.000010796 0.000011923 -0.000003565 260.20209999999986 AuxInfo=1/0/N:17,16,15,12,11,14,20,9,18,8,19,13,21,4,3,6,10,7,5,2,1/CRV:7.3,9.3,13.3,20.1/rA:49OO1CCCCCCCCCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s6s8;s1s5;s3;s4;s7;s10s11;s12s13;s5;s7;s7;s13;s18;s2s19s20;s3;s4;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s1;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000236666 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:17,16,15,12,11,14,20,9,18,8,19,13,21,4,3,6,10,7,5,2,1/CRV:7.3,9.3,13.3,20.1/rA:49OO1CCCCCCCCCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s6s8;s1s5;s3;s4;s7;s10s11;s12s13;s5;s7;s7;s13;s18;s2s19s20;s3;s4;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s1;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5158.inp" -scrdir="/scratch/" chk=000236666-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 000236666 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 16 16 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 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 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 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 (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| 0.000144 0.000033 0.020210 0.003243 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.646372e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1810.2574849491 266 616 266 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:17,16,15,12,11,14,20,9,18,8,19,13,21,4,3,6,10,7,5,2,1/CRV:7.3,9.3,13.3,20.1/rA:49OO1CCCCCCCCCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s6s8;s1s5;s3;s4;s7;s10s11;s12s13;s5;s7;s7;s13;s18;s2s19s20;s3;s4;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s1;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.216351 0.000000 3.741401 7.928095 0.000000 5.083564 6.600485 1.542545 0.000000 2.575937 8.703227 1.559472 2.593501 0.000000 5.555087 5.676984 2.521261 1.569633 3.026657 0.000000 7.064188 4.288188 3.945296 2.609362 4.512244 1.581285 0.000000 3.395464 8.039346 2.513078 3.027917 1.546559 2.597774 4.022096 0.000000 4.833563 6.660640 2.932000 2.581615 2.560482 1.556860 2.633765 1.554684 0.000000 1.469470 9.999721 2.372555 3.819575 1.563003 4.381687 5.930230 2.630139 3.974029 0.000000 3.710045 9.130100 1.553740 2.677920 2.452693 3.990217 5.274352 3.819396 4.418564 2.491905 0.000000 6.280280 6.205892 2.556434 1.547981 3.962576 2.580249 3.031287 4.459528 3.958948 4.914858 3.146304 0.000000 7.911393 3.712454 4.372223 2.982367 5.365137 2.547843 1.571380 5.142463 3.973061 6.621884 5.456394 2.534278 0.000000 2.453318 10.370304 2.457810 3.903134 2.465827 4.931602 6.383815 3.867308 4.931774 1.554484 1.567376 4.625602 6.777701 0.000000 7.620668 4.980498 3.934558 2.568827 5.161552 3.005690 2.585115 5.391830 4.478822 6.303410 4.635409 1.544054 1.542602 6.117781 0.000000 2.918414 9.234460 2.601547 3.157985 1.549650 3.749503 4.947103 2.549436 3.132976 2.542592 3.047992 4.553879 5.910106 3.078730 5.567467 0.000000 7.388942 4.863895 4.569305 3.176928 4.899712 2.592786 1.563356 4.564447 3.125646 6.434057 5.736648 3.747784 2.604400 6.839610 3.144211 4.836178 0.000000 7.854253 3.645181 5.079658 3.955079 5.429648 2.564024 1.525334 4.538781 3.105580 6.799316 6.529228 4.404007 2.499395 7.483156 3.892341 5.971286 2.478072 0.000000 9.404525 2.451678 5.903237 4.468566 6.840691 3.942440 2.585481 6.519009 5.205329 8.144875 6.948404 3.925840 1.544478 8.302491 2.576014 7.269450 3.148580 2.911229 0.000000 9.175605 2.402311 6.256940 5.064696 6.741748 3.791704 2.556254 5.864713 4.465895 8.073251 7.653046 5.195236 2.855214 8.690581 4.381002 7.306433 3.359439 1.367144 2.563961 0.000000 9.971713 1.268610 6.701594 5.364776 7.447834 4.423242 3.020128 6.815168 5.429887 8.767142 7.932406 5.085558 2.557001 9.152820 3.938020 7.966499 3.692076 2.499929 1.530815 1.483109 0.000000 4.024887 7.803649 1.116492 2.140684 2.155580 2.663914 4.127386 2.651781 3.175105 2.571014 2.155922 2.807053 4.422012 2.804414 4.180730 3.523201 5.073166 5.054316 5.960337 6.146633 6.627489 0.000000 5.214086 6.937477 2.167388 1.110749 2.810705 2.198162 2.881295 3.393833 2.846279 4.146012 2.971816 2.163410 3.409507 4.161491 2.843998 2.778518 2.855128 4.307759 4.724170 5.437445 5.699475 3.060822 0.000000 5.730526 5.621022 2.719801 2.162110 3.379910 1.115355 2.171231 2.828305 2.163878 4.462966 4.177061 2.780641 2.715435 5.039425 3.315920 4.444608 3.522122 2.742670 4.110580 3.793919 4.441076 2.382181 3.085020 0.000000 3.651585 8.052937 2.774407 3.441763 2.179631 2.888824 4.343811 1.111352 2.186208 2.768495 4.066728 4.655466 5.296145 4.031385 5.645178 3.500959 5.193666 4.682983 6.686101 5.908839 6.880961 2.439809 4.081516 2.669035 0.000000 3.288739 8.767188 3.498680 4.030957 2.205566 3.542087 4.813846 1.109724 2.184630 3.013316 4.642956 5.513680 6.076675 4.421320 6.386731 2.753569 5.155514 5.160219 7.374702 6.490281 7.561573 3.695033 4.214629 3.833541 1.786454 0.000000 5.042037 6.939497 3.406581 2.899719 2.863296 2.195155 2.872110 2.182075 1.106483 4.373482 4.728022 4.325727 4.312374 5.254026 4.701143 2.843483 2.762075 3.453023 5.414545 4.800033 5.709439 3.935469 2.722488 3.087907 3.091464 2.470705 0.000000 5.537376 6.389236 3.912697 3.540406 3.501566 2.199233 2.874571 2.170318 1.106588 4.771732 5.433855 4.767675 4.283794 5.866930 5.102354 4.120155 3.475867 2.757247 5.329675 4.046245 5.235114 3.943757 3.871425 2.488192 2.467500 2.495636 1.770325 0.000000 2.118807 9.888129 2.690954 4.132077 2.179040 4.460715 6.041594 2.722061 4.117588 1.114792 3.021320 5.105767 6.667276 2.205369 6.496758 3.483263 6.783243 6.748869 8.191447 7.959083 8.698082 2.397518 4.700766 4.267674 2.395692 3.171751 4.754580 4.740663 0.000000 4.572356 9.141451 2.217994 3.117111 3.410400 4.440137 5.620275 4.624935 5.134576 3.307633 1.103934 3.056694 5.504249 2.231106 4.567334 4.138356 6.240686 6.875553 6.960061 7.876409 8.007584 2.409822 3.588477 4.434352 4.680251 5.533653 5.557633 6.090736 3.568341 0.000000 4.179906 9.300627 2.204243 2.855490 2.921968 4.324856 5.417807 4.351527 4.754832 3.198135 1.106593 3.271778 5.594567 2.220449 4.596008 2.949785 5.594841 6.792999 7.000153 7.912419 8.100760 3.074043 2.741949 4.743962 4.818108 5.093884 4.822682 5.837858 3.942329 1.776843 0.000000 6.331347 7.112686 2.821865 2.183439 4.253648 3.534562 4.026329 5.069173 4.759248 5.017819 2.829795 1.106912 3.498735 4.394656 2.188746 4.660241 4.488213 5.458127 4.751863 6.243020 6.034859 3.242121 2.464222 3.799018 5.331470 6.084415 5.004333 5.670674 5.339746 2.592396 2.718843 0.000000 6.398731 6.256786 2.738683 2.178858 4.225373 2.876232 3.465031 4.610109 4.274974 4.953152 3.331220 1.111335 2.813686 4.687203 2.175960 5.125289 4.509719 4.601294 4.197062 5.295799 5.204721 2.534444 3.079035 2.622190 4.536783 5.714300 4.875381 4.958336 4.908877 2.989944 3.761153 1.779201 0.000000 7.879381 3.812896 4.361542 3.233262 5.428684 2.680367 2.152749 5.120187 4.129551 6.525651 5.475828 2.696205 1.113553 6.718945 2.146609 6.239986 3.521861 2.695710 2.147521 2.949573 2.767719 4.128251 3.951956 2.369681 5.036039 6.107288 4.721067 4.333193 6.389063 5.397017 5.817551 3.725801 2.511512 0.000000 2.457181 11.133027 3.253867 4.551988 3.006388 5.654710 7.043925 4.481775 5.531205 2.170101 2.229520 5.319573 7.501142 1.104334 6.750172 3.081473 7.288747 8.199669 8.992762 9.443254 9.897980 3.807551 4.561100 5.916648 4.826416 4.860698 5.659496 6.506666 3.044475 2.952484 2.380383 4.956536 5.540533 7.563205 0.000000 2.973723 10.931933 3.195731 4.666054 3.378960 5.655601 7.123770 4.620096 5.748927 2.208062 2.234305 5.169673 7.380489 1.103464 6.707392 4.160172 7.727293 8.172929 8.910939 9.322969 9.751448 3.210855 5.072122 5.577359 4.551319 5.185623 6.195528 6.611503 2.401528 2.405431 3.003445 4.901574 5.024114 7.185480 1.776073 0.000000 8.462084 5.029133 4.733748 3.523963 6.083918 4.004401 3.538682 6.370562 5.521336 7.097201 5.239051 2.187216 2.177388 6.761734 1.108071 6.549468 4.136297 4.674502 2.758039 4.914778 4.186845 4.858597 3.852640 4.123066 6.523414 7.399960 5.799228 6.100654 7.228411 4.953307 5.210570 2.541116 2.480430 2.503714 7.415964 7.230029 0.000000 7.832508 5.316737 4.318983 2.882055 5.387836 3.437410 2.862459 5.707600 4.718735 6.623094 4.911920 2.190316 2.190241 6.397869 1.108808 5.480411 2.822322 4.243309 2.875566 4.763594 4.294320 4.805528 2.711681 4.028490 6.150816 6.610678 4.679304 5.405784 6.981672 4.984129 4.627264 2.503559 3.096946 3.080385 6.873220 7.101992 1.775567 0.000000 3.984912 8.530747 2.950360 2.933799 2.215714 3.367841 4.289301 2.778742 2.778057 3.523536 3.631078 4.348108 5.350322 4.015841 5.089246 1.103291 3.919232 5.328833 6.588323 6.640668 7.273843 3.916204 2.289426 4.269584 3.836934 3.009160 2.168650 3.757235 4.354243 4.651706 3.378170 4.551594 5.077713 5.840507 4.061745 5.100049 6.130773 4.858037 0.000000 3.109739 9.802511 2.833043 3.462798 2.212896 4.418855 5.561780 3.520920 4.085729 2.778222 2.696487 4.620095 6.318361 2.742778 5.708900 1.103545 5.387023 6.741913 7.679407 8.034001 8.541846 3.847113 2.972740 5.099849 4.362421 3.805060 3.794430 5.127296 3.839607 3.770540 2.297066 4.459957 5.245083 6.684066 2.456423 3.835198 6.600566 5.544910 1.782509 0.000000 2.603969 10.024961 3.543198 4.191454 2.186648 4.565477 5.756045 2.844999 3.633629 2.793787 3.942661 5.629491 6.851760 3.589505 6.619041 1.104592 5.583433 6.615933 8.179396 7.976036 8.762606 4.328633 3.831238 5.217007 3.788674 2.604443 3.273207 4.451858 3.720520 5.041129 3.893650 5.759802 6.152250 7.161389 3.425722 4.604743 7.621957 6.518605 1.787919 1.772804 0.000000 8.489185 4.272660 5.585617 4.125727 5.996145 3.556715 2.213023 5.641456 4.165220 7.523250 6.696329 4.411528 2.814380 7.873045 3.451004 5.896483 1.103450 2.763946 2.773434 3.207953 3.252405 6.050487 3.801325 4.361082 6.225178 6.211580 3.803089 4.370544 7.856395 7.120348 6.501544 5.117689 5.156763 3.819482 8.313980 8.743763 4.260321 3.012116 4.943351 6.394234 6.634411 0.000000 7.035269 5.672859 4.193648 2.806434 4.597213 2.807195 2.222528 4.614826 3.396750 6.095710 5.135844 3.349402 2.936866 6.302824 2.897444 4.327205 1.103598 3.460904 3.648479 4.362069 4.511709 4.886783 2.169608 3.832103 5.348877 5.240620 2.912556 4.031763 6.587559 5.663284 4.819845 3.860997 4.297338 3.905091 6.645007 7.228893 3.908658 2.307983 3.394678 4.689838 5.161609 1.787153 0.000000 7.175459 5.478566 4.856037 3.678426 4.832611 2.903915 2.213078 4.301511 2.849019 6.393234 6.094465 4.566184 3.560570 6.998912 4.177157 4.634214 1.104144 2.681237 4.092676 3.689641 4.345741 5.388774 3.289671 3.868201 5.031889 4.672045 2.233329 3.047644 6.771706 6.742870 5.970742 5.297977 5.292291 4.346624 7.385610 7.940645 5.203828 3.868803 3.660918 5.329044 5.194510 1.774764 1.784069 0.000000 7.490774 4.522539 5.187111 4.296667 5.236183 2.764493 2.252569 4.100189 2.733467 6.572304 6.710654 5.039299 3.485675 7.462106 4.775185 5.789940 2.997352 1.098812 4.009493 2.123528 3.483923 5.136090 4.637145 2.919644 4.230462 4.537760 3.111903 2.043175 6.484224 7.171439 7.037391 6.082789 5.205643 3.578042 8.160927 8.166321 5.630632 5.102241 5.198573 6.685728 6.274700 3.441733 3.965369 2.794686 0.000000 9.694905 2.906548 6.271852 4.753029 7.122304 4.356008 2.901840 6.876554 5.492851 8.508474 7.249261 4.305173 2.199751 8.629206 2.855827 7.317663 2.870951 3.359379 1.109779 3.103186 2.150096 6.510130 4.749339 4.767859 7.205281 7.663219 5.478598 5.681939 8.687698 7.347371 7.137342 4.995241 4.812147 3.086956 9.208910 9.327595 3.110635 2.711026 6.520132 7.678343 8.212575 2.193765 3.271782 3.822723 4.403943 0.000000 10.069596 2.613168 6.439943 5.066389 7.538887 4.737209 3.550020 7.327349 6.113986 8.743758 7.340315 4.209532 2.199525 8.758400 2.819017 8.033843 4.168562 3.906312 1.105760 3.420297 2.149117 6.422601 5.390498 4.763521 7.413508 8.247530 6.388807 6.280745 8.747716 7.191182 7.401349 4.914508 4.339081 2.498370 9.476919 9.276029 2.543951 3.223541 7.418116 8.351601 8.996858 3.781570 4.520446 5.159396 5.000201 1.769430 0.000000 0.990688 11.216987 4.188349 5.438023 2.856021 5.637092 7.130943 3.206061 4.703706 2.022385 4.454544 6.730968 8.105559 3.316651 7.997625 3.280142 7.486678 7.744729 9.566046 9.066999 9.987730 4.355435 5.611856 5.768477 3.387661 2.838033 4.947363 5.237747 2.329760 5.314493 4.977466 6.922554 6.813048 8.038606 3.435484 3.785359 8.884879 8.240073 4.236067 3.735290 2.773074 8.587394 7.263073 7.159576 7.252862 9.882794 10.290058 0.000000 9.828314 2.626634 7.127491 6.030820 7.492325 4.654309 3.556260 6.456855 5.107442 8.787370 8.573857 6.233635 3.933307 9.521055 5.467531 8.090508 4.278441 2.153877 3.544044 1.097010 2.197168 6.945929 6.422538 4.563875 6.425204 6.971927 5.460299 4.481862 8.601434 8.815547 8.885531 7.298740 6.262674 3.903601 10.291975 10.132073 5.965865 5.857851 7.439566 8.889915 8.670710 4.085066 5.332262 4.417433 2.464474 4.044035 4.292231 9.625859 0.000000 C19H28O2 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 0 260.20209999999986 AuxInfo=1/0/N:17,16,15,12,11,14,20,9,18,8,19,13,21,4,3,6,10,7,5,2,1/CRV:7.3,9.3,13.3,20.1/rA:49OO1CCCCCCCCCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s6s8;s1s5;s3;s4;s7;s10s11;s12s13;s5;s7;s7;s13;s18;s2s19s20;s3;s4;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s1;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8047372 0.1621340 0.1473577 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= 16653 NPrTT= 83146 LenC2= 15014 LenP2D= 48387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.52D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 257 257 257 257 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -889.589583927618 -889.756732543458 -0.167148615841 -889.928481634174 -0.171749090716 -886.637877162363 3.290604471812 -889.697971908480 -3.060094746117 -890.044524006711 -0.346552098231 -890.057245454019 -0.012721447308 -890.058290686001 -0.001045231982 -890.058328166956 -0.000037480955 -890.058331028376 -0.000002861420 -890.058242280607 0.000088747769 -890.058247970480 -0.000005689873 -890.058246042221 0.000001928259 -890.058248365985 -0.000002323764 -890.058248422380 -0.000000056395 -890.058248427807 -0.000000005427 -890.058248428092 -0.000000000285 -890.058248428087 0.000000000005 -890.058248428128 -0.000000000041 -890.058248428 19 8.853689929562e+02 -5.690372182048e+03 2.104687455715e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234556 IEndB= 234556 NGot= 402653184 MDV= 402506291 LenX= 402506291 LenY= 402435094 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652424 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 3.52D+02 1.26D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.71D+02 3.48D+00. 147 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 3.32D-01 4.22D-02. 147 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 1.68D-04 9.25D-04. 65 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.45D-08 6.15D-06. 4 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.15D-12 8.03D-08. 1 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.32D-15 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 658 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.303 3.228 186.592 -7.867 2.179 152.619 415.564 21.284 312.389 -29.626 3.479 288.666 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9453.700S 2017-12-15T23:41:58.000+01:00 -18.75852 -18.74497 -9.98072 -9.94588 -9.92895 -9.92607 -9.91093 -9.91042 -9.91033 -9.90708 -9.90308 -9.90077 -9.89971 -9.89949 -9.89939 -9.89642 -9.89560 -9.89475 -9.89235 -9.88960 -9.87980 -0.93684 -0.92550 -0.79606 -0.77614 -0.73067 -0.72129 -0.69582 -0.68382 -0.65950 -0.64827 -0.62134 -0.61076 -0.60599 -0.56795 -0.55655 -0.53729 -0.52190 -0.50050 -0.49265 -0.47991 -0.45894 -0.45062 -0.43843 -0.43539 -0.42449 -0.41281 -0.40419 -0.39998 -0.38967 -0.38007 -0.37443 -0.37118 -0.36706 -0.36313 -0.35390 -0.35120 -0.34188 -0.33821 -0.33487 -0.32593 -0.32404 -0.32039 -0.31200 -0.31047 -0.30735 -0.29949 -0.29596 -0.29143 -0.28191 -0.27808 -0.27537 -0.27032 -0.26377 -0.25745 -0.24455 -0.23866 -0.21269 -0.19090 -0.09266 0.01354 0.03138 0.06314 0.06837 0.07390 0.07746 0.08840 0.09085 0.09326 0.10069 0.10323 0.10634 0.11923 0.12069 0.12212 0.12652 0.13071 0.13432 0.13779 0.14072 0.14653 0.14854 0.14939 0.15355 0.16028 0.16338 0.16839 0.16971 0.17290 0.18108 0.18571 0.19294 0.19457 0.19941 0.20011 0.20136 0.20928 0.21495 0.21782 0.21887 0.22469 0.23093 0.23392 0.24367 0.24678 0.24935 0.25479 0.25926 0.27231 0.28375 0.28927 0.29518 0.29682 0.30382 0.30737 0.30908 0.31813 0.32645 0.33859 0.34800 0.35207 0.35868 0.35964 0.36027 0.37020 0.37136 0.37465 0.38069 0.38764 0.40185 0.40331 0.40901 0.42019 0.42467 0.43019 0.43625 0.43811 0.44638 0.45783 0.45905 0.46576 0.47046 0.48224 0.48988 0.49296 0.49777 0.50575 0.52090 0.52552 0.53617 0.54891 0.55517 0.56068 0.57447 0.58470 0.58513 0.60211 0.61001 0.61417 0.62851 0.64190 0.66939 0.67744 0.70827 0.73261 0.73510 0.76728 0.78637 0.80396 0.81070 0.81421 0.83665 0.84181 0.85453 0.87839 0.89124 0.90228 0.91626 0.92723 0.93028 0.94217 0.95513 0.96270 0.97276 0.98841 0.99561 1.00957 1.01162 1.02207 1.02423 1.03706 1.06010 1.08175 1.08744 1.09713 1.10560 1.10853 1.11665 1.13166 1.15051 1.15272 1.16765 1.18279 1.18552 1.19734 1.19862 1.23485 1.24647 1.24811 1.25315 1.27302 1.30192 1.32942 1.34711 1.35587 1.38406 1.42512 1.45222 1.48068 1.52188 1.54982 1.62042 1.67037 1.70565 1.80679 22.37990 22.48015 22.53051 22.55485 22.59580 22.60524 22.61054 22.63363 22.63595 22.65775 22.67742 22.68430 22.69500 22.69900 22.71550 22.72944 22.74496 22.76471 22.77353 41.55934 41.56223 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 O O 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 -0.442124 -0.223363 -0.171096 -0.101196 0.384127 -0.109640 0.264190 -0.519703 -0.529104 -0.194728 -0.538263 -0.504802 -0.060040 -0.459748 -0.478390 -0.797717 -0.821612 -0.132508 -0.609796 -0.366645 0.136071 0.211017 0.237960 0.204120 0.201148 0.197293 0.224920 0.199568 0.203161 0.214887 0.225945 0.221163 0.203105 0.217821 0.238936 0.216867 0.201499 0.207758 0.213662 0.233654 0.227444 0.236500 0.229059 0.229657 0.223049 0.236187 0.244307 0.331442 0.243959 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 O O C C C C C C C C C C C C C C C C C C C -0.110682 -0.223363 0.039921 0.136765 0.384127 0.094480 0.264190 -0.121261 -0.104616 0.008433 -0.097431 -0.080534 0.157781 -0.003946 -0.069133 -0.122957 -0.126396 0.090541 -0.129302 -0.122686 0.136071 0.00000 -1.27369134e+00 -2.54989908e-01 1.21817333e-01 2.60302680e+02 3.22816632e+00 1.86592083e+02 -7.86707016e+00 2.17910735e+00 1.52618932e+02 -9.8552 -1.3983 -0.0004 0.0003 0.0005 12.1935 35.7288 61.5519 76.4848 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.5846 61.3980 76.4016 100.6942 123.7187 134.1857 168.4740 180.0144 196.7602 210.9809 219.2977 242.9921 251.6435 254.0516 283.9955 290.5348 294.6189 307.9733 332.9221 356.6982 365.5235 385.3394 410.8461 414.8063 435.3876 447.7730 475.1674 493.5856 528.2818 535.3837 537.1955 563.7265 597.7965 618.7328 637.9360 687.1690 710.9813 739.7950 784.6557 805.1296 814.6257 827.0823 833.0733 848.4725 891.9535 899.9671 915.1129 929.5260 933.4997 947.8702 958.8270 982.6772 995.1625 999.2421 1002.5284 1006.1472 1014.2295 1031.4138 1034.6878 1058.3412 1067.6748 1084.3430 1091.3757 1105.8833 1113.0166 1119.9451 1128.9630 1133.4745 1146.5261 1160.1506 1170.5702 1192.0867 1198.9196 1206.9750 1213.0609 1223.5558 1232.0379 1240.5431 1244.9978 1258.6369 1265.2469 1270.6818 1274.6793 1284.1681 1290.4525 1301.0758 1306.0685 1322.8196 1324.6754 1331.1741 1334.9617 1341.9829 1343.6726 1350.5321 1357.8495 1365.0762 1378.1459 1380.4743 1392.0619 1393.6649 1439.4476 1455.9934 1464.0149 1464.9377 1467.6054 1471.4871 1475.2964 1479.0356 1488.2519 1490.6308 1490.7501 1582.3850 1619.3980 2896.8600 2920.3209 2922.3697 2938.5270 2945.1331 2949.5783 2968.3071 2970.6588 2977.1921 2984.7497 2992.4015 2993.5029 2994.5388 3005.6393 3020.7977 3021.6540 3031.4682 3040.7502 3046.8732 3052.4529 3081.0629 3082.3704 3083.7140 3089.1521 3090.1280 3097.9233 3141.0818 3555.1669 5.6222 3.6223 4.0788 1.9056 4.4511 1.9704 1.3607 2.2985 1.7234 3.3780 2.6927 3.2201 2.5214 2.1929 2.1816 1.6216 1.9295 2.2742 3.6414 2.2777 2.5933 2.6969 3.0544 3.6677 3.6045 3.6594 2.4186 4.0157 2.7704 3.0559 2.3930 3.2465 2.5421 2.9800 3.3981 3.6928 2.3251 3.0156 1.7773 2.1008 2.5640 2.0946 1.5672 2.0490 1.9028 1.8436 1.7984 2.0173 2.0059 2.0140 2.1047 2.3050 1.7050 1.7376 1.8710 2.3088 2.5025 1.8497 2.1139 2.1722 2.7567 1.9538 1.5844 2.1596 1.9253 2.3210 1.5105 2.0501 2.0502 1.7642 1.4877 1.6667 2.0900 1.4235 1.6465 1.8693 1.2606 1.3885 1.3736 1.4427 2.0914 1.5267 1.5596 1.3911 1.3932 1.3690 1.4193 1.3745 1.4246 1.3834 1.3602 1.4765 1.5077 1.4567 1.4221 1.5299 1.3508 1.4495 1.3305 1.2332 1.0825 1.0782 1.0837 1.0799 1.0758 1.0796 1.0766 1.0625 1.0584 1.0762 1.0671 9.9538 7.4090 1.0807 1.0817 1.0835 1.0813 1.0597 1.0664 1.0793 1.0624 1.0633 1.0627 1.0491 1.0403 1.0487 1.0922 1.0656 1.0933 1.1009 1.1011 1.0956 1.1013 1.1009 1.0983 1.1005 1.0991 1.0988 1.0860 1.0965 1.0660 0.0042 0.0080 0.0140 0.0114 0.0401 0.0209 0.0228 0.0439 0.0393 0.0886 0.0763 0.1120 0.0941 0.0834 0.1037 0.0806 0.0987 0.1271 0.2378 0.1707 0.2041 0.2359 0.3038 0.3718 0.4026 0.4323 0.3217 0.5764 0.4555 0.5161 0.4069 0.6079 0.5352 0.6722 0.8148 1.0274 0.6925 0.9724 0.6447 0.8024 1.0025 0.8442 0.6408 0.8691 0.8919 0.8798 0.8873 1.0269 1.0299 1.0661 1.1400 1.3114 0.9949 1.0222 1.1079 1.3771 1.5167 1.1594 1.3334 1.4335 1.8515 1.3535 1.1119 1.5561 1.4053 1.7152 1.1343 1.5519 1.5878 1.3990 1.2010 1.3955 1.7700 1.2218 1.4275 1.6489 1.1274 1.2590 1.2545 1.3465 1.9726 1.4524 1.4931 1.3516 1.3669 1.3654 1.4264 1.4171 1.4729 1.4444 1.4282 1.5667 1.6038 1.5654 1.5449 1.6796 1.5116 1.6275 1.5191 1.4112 1.3215 1.3467 1.3685 1.3655 1.3652 1.3773 1.3806 1.3694 1.3812 1.4089 1.3973 14.6846 11.4476 5.3434 5.4355 5.4517 5.5011 5.4157 5.4663 5.6027 5.5239 5.5531 5.5781 5.5349 5.4925 5.5406 5.8131 5.7289 5.8815 5.9609 5.9983 5.9925 6.0458 6.1576 6.1482 6.1659 6.1795 6.1816 6.1408 6.3743 7.9384 3.4607 1.3155 2.0745 0.9391 1.0816 1.3226 0.0699 1.2394 1.7480 3.6942 0.2005 0.5511 5.4169 0.3222 10.8302 68.8528 61.0937 17.2608 6.3468 0.5763 1.9632 4.3155 0.8637 1.4185 7.3866 6.1046 0.5809 12.5772 1.8480 1.8569 1.1499 1.0398 1.3071 2.2578 0.4704 0.4200 0.9450 2.3672 22.1671 2.5736 10.5317 3.3250 7.3338 1.3829 3.2758 3.7409 13.7290 21.8020 3.5378 6.9967 18.0537 11.2696 15.8348 1.8865 8.2961 66.7797 3.9576 3.6994 11.4727 5.3334 0.9516 3.8479 1.1491 6.2765 10.9821 9.9043 7.4552 2.5225 6.8909 16.8354 17.1568 5.2040 8.8936 3.6365 7.2550 16.5148 24.0886 0.4085 3.2597 0.0445 37.8227 0.5816 1.1709 2.1503 9.0647 10.9596 0.8591 1.0081 3.4859 1.5496 5.1980 0.3470 1.6306 0.3402 0.5588 0.4719 11.7114 5.4755 10.3961 27.2165 8.8125 4.2867 12.2549 13.5186 12.2478 10.6400 1.2237 1.5886 5.5954 13.3626 9.3679 147.4255 124.7807 4.0930 0.7355 59.6295 14.7074 58.4451 18.3887 38.9302 19.7903 33.8440 17.4845 16.3856 14.0439 37.3871 69.8485 23.1621 49.7926 48.3467 66.0622 27.5702 16.2461 40.9081 25.6357 37.5591 39.1034 22.6319 14.0963 19.6357 5.0391 8 8 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 -0.02 -0.01 0.18 0.07 -0.06 0.32 -0.03 0.01 -0.04 0.00 0.01 -0.10 0.00 0.00 -0.01 -0.01 0.02 -0.12 -0.02 0.01 -0.09 -0.02 0.02 -0.11 0.01 0.00 -0.18 -0.06 0.01 0.10 -0.02 0.00 0.05 -0.01 0.00 -0.13 0.01 0.01 -0.07 -0.05 0.00 0.16 -0.01 0.02 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