Gaussian 09 GINC-KIMIK2122 CBGUSER 000151099 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.19079999999985 0 1 AuxInfo=1/0/N:14,20,18,10,12,11,9,19,16,17,21,15,7,5,13,8,6,4,3,2,1/CRV:2.3,3.3,8.3,10.3,11.3,12.3/rA:45OOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s2s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;s16;s1;s18;s2;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21757.inp" -scrdir="/scratch/" chk=000151099.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000151099 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 8 40 13 42 21 45 5 8 9 14 6 10 22 7 13 23 11 15 24 12 25 11 26 27 12 28 29 30 31 32 33 16 34 35 36 37 17 18 17 38 39 19 20 41 21 43 21 44 1.4238 0.9725 1.4251 0.9718 1.3602 0.9727 1.5439 1.5444 1.5353 1.5507 1.5331 1.5248 1.1018 1.5597 1.535 1.098 1.5528 1.5264 1.1005 1.5427 1.0956 1.5407 1.0973 1.0966 1.5406 1.0949 1.0958 1.0965 1.0961 1.0958 1.0953 1.5284 1.0959 1.0967 1.0929 1.0945 1.4116 1.4069 1.5119 1.0975 1.0972 1.4069 1.3965 1.0859 1.3916 1.0883 1.3883 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 13 21 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 13 6 6 6 11 11 15 1 1 1 4 4 12 4 4 4 11 11 26 5 5 5 12 12 28 7 7 7 9 9 30 8 8 8 10 10 32 2 2 2 6 6 16 4 4 4 35 35 36 7 7 17 13 13 13 17 17 38 15 15 16 15 15 20 17 17 21 18 18 21 3 3 19 1 2 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 40 42 45 8 9 14 9 14 14 6 10 22 10 22 22 7 13 23 13 23 23 11 15 24 15 24 24 4 12 25 12 25 25 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 6 16 34 16 34 34 35 36 37 36 37 37 17 18 18 17 38 39 38 39 39 16 19 19 20 41 41 21 43 43 21 44 44 19 20 20 107.4604 107.8099 108.9203 100.3514 107.5836 114.4161 116.9068 108.0626 109.4829 112.3071 103.6374 108.1433 118.5881 107.3771 106.2735 108.4316 113.431 108.9816 110.225 109.0886 106.6005 110.9664 111.2444 108.0527 114.7309 106.1709 105.1696 112.6873 109.9336 106.9046 104.2092 112.01 111.1574 112.0358 110.364 110.4675 107.899 109.5846 106.2956 104.3792 111.8881 111.597 111.1487 110.4194 107.454 113.4467 109.8758 110.2155 110.1295 106.8474 106.0259 106.5899 110.7139 111.8789 109.1305 110.6341 107.8828 110.5644 110.1341 106.9893 110.0073 111.0392 108.0327 110.0445 113.0363 112.6894 106.9217 106.9164 106.8767 120.7615 120.9686 118.1428 114.3723 108.9001 109.0475 107.2923 108.8654 108.1917 122.6409 119.8388 117.4895 121.3669 121.1591 117.4723 120.9117 119.7548 119.3331 120.0728 119.1765 120.7502 120.1758 120.2062 119.617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 40 42 42 42 45 45 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 13 13 13 23 23 23 5 5 5 7 7 7 23 23 23 6 6 6 15 15 15 24 24 24 6 6 11 11 24 24 1 1 1 4 4 4 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 2 2 2 6 6 6 34 34 34 7 7 18 18 7 7 17 17 13 13 38 38 39 39 15 15 16 16 15 15 41 41 17 17 43 43 18 18 44 44 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 13 13 13 21 21 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 12 25 6 16 34 19 20 6 10 22 6 10 22 6 10 22 1 12 25 1 12 25 1 12 25 11 26 27 11 26 27 11 26 27 35 36 37 35 36 37 35 36 37 7 13 23 7 13 23 7 13 23 12 28 29 12 28 29 12 28 29 11 15 24 11 15 24 11 15 24 2 16 34 2 16 34 2 16 34 9 30 31 9 30 31 9 30 31 17 18 17 18 17 18 10 32 33 10 32 33 10 32 33 7 30 31 7 30 31 7 30 31 8 32 33 8 32 33 8 32 33 17 38 39 17 38 39 17 38 39 16 19 16 19 20 41 20 41 15 19 15 19 15 19 21 43 21 43 21 44 21 44 3 20 3 20 3 19 3 19 -177.7026 -61.942 58.821 69.1227 -169.0909 -51.9123 -179.917 -0.2816 174.7881 45.608 -66.908 -62.4969 168.323 55.807 59.3801 -69.8 177.6841 79.9444 -39.2018 -159.4631 -35.9728 -155.1189 84.6197 -159.953 80.9009 -39.3605 55.94 -64.3184 178.4231 167.7911 47.5327 -69.7258 -68.9549 170.7867 53.5282 177.0638 -63.4757 57.8374 66.2329 -174.3066 -52.9935 -62.1043 57.3562 178.6694 61.9327 -175.2759 -56.6985 -177.1493 -54.358 64.2195 -56.8227 65.9686 -175.4539 -34.2248 -154.5157 85.0406 -159.4664 80.2427 -40.201 79.6429 -40.648 -161.0917 -54.1342 176.841 61.8797 -178.8475 52.1277 -62.8336 64.4293 -64.5955 -179.5568 -63.1362 175.0027 55.4629 58.6598 -63.2013 177.2589 176.9223 55.0612 -64.4786 50.9125 -72.8442 170.6714 178.0493 54.2926 -62.1917 -66.2588 169.9845 53.5002 -22.5935 161.5802 -149.5883 34.5854 94.1434 -81.683 -102.0017 139.4275 19.0547 18.9997 -99.5711 140.056 139.8326 21.2618 -99.1111 -52.5024 71.1159 -174.1624 69.181 -167.2008 -52.479 -175.4861 -51.8679 62.8539 9.2977 128.9001 -112.5504 130.0828 -110.3148 8.2347 -110.7618 8.8406 127.3901 -79.0427 160.9549 43.0951 43.0739 -76.9285 165.2116 164.4288 44.4265 -73.4334 3.459 -178.6137 179.4007 -2.672 178.1939 -1.3183 2.261 -177.2512 -13.7785 168.2482 107.1176 -70.8556 -136.0157 46.0111 1.5538 -178.6713 179.5863 -0.6388 -0.6681 179.5723 178.8614 -0.8982 179.7218 0.0843 -0.054 -179.6916 179.8285 -0.534 -0.4158 179.2217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13690 LenP2D= 44209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.74D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00237 0.00308 0.00479 0.00547 0.00658 0.00834 0.01000 0.01159 0.01352 0.01503 0.01537 0.01665 0.02056 0.02075 0.02094 0.02169 0.02185 0.02211 0.02223 0.02342 0.02487 0.03071 0.03321 0.03492 0.03715 0.03885 0.04064 0.04383 0.04471 0.04512 0.04577 0.04768 0.04885 0.05040 0.05082 0.05201 0.05361 0.05479 0.05523 0.05547 0.05677 0.05869 0.05949 0.06143 0.06302 0.06962 0.07061 0.07277 0.07325 0.07524 0.08090 0.08267 0.08461 0.09736 0.09907 0.09997 0.11189 0.11677 0.13230 0.13402 0.14272 0.15075 0.15714 0.15999 0.16000 0.16010 0.16014 0.16058 0.16115 0.16203 0.16684 0.17255 0.18167 0.18526 0.19178 0.21136 0.21666 0.22271 0.23282 0.24270 0.24696 0.24944 0.26051 0.26739 0.27141 0.27325 0.27691 0.27808 0.28301 0.28339 0.28967 0.29107 0.29441 0.29670 0.30625 0.33457 0.33609 0.33831 0.33943 0.33991 0.34004 0.34017 0.34057 0.34072 0.34115 0.34155 0.34158 0.34182 0.34218 0.34242 0.34311 0.34529 0.34595 0.35034 0.35106 0.35306 0.36530 0.39828 0.41343 0.41993 0.43943 0.45776 0.46717 0.47248 0.51646 0.52884 0.52978 0.53117 RFO step: Lambda=-4.18909850D-07. 1 2 3 0.00139568 0.00000141 0.00000000 0.00000111 0.00000042 0.00000042 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 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1.94216 1.89450 1.93266 1.91935 1.90746 1.86617 1.81577 1.96575 1.93201 1.95155 1.93412 1.86610 1.98160 1.90555 1.91086 1.92887 1.87902 1.85339 1.85712 1.93269 1.92417 1.93890 1.94594 1.86611 1.95207 1.85651 1.89593 1.94929 1.90562 1.90289 1.91519 1.95492 1.96461 1.87278 1.87915 1.87326 2.10470 2.11951 2.05789 2.00891 1.89073 1.88296 1.89803 1.91885 1.85844 2.13449 2.09561 2.05286 2.13337 2.08892 2.06089 2.10990 2.10404 2.06924 2.07659 2.09888 2.10771 2.04359 2.14659 2.09301 -3.05203 -1.07061 1.09710 0.94077 3.07334 -1.16374 -3.12520 0.01608 3.08230 0.79475 -1.16431 -1.06183 2.93380 0.97474 1.08640 -1.20115 3.12298 1.35178 -0.71403 -2.83008 -0.68804 -2.75385 1.41329 -2.86240 1.35498 -0.76107 0.97103 -1.14340 3.09627 2.92963 0.81519 -1.22832 -1.20531 2.96344 0.91992 3.07801 -1.12711 0.98570 1.15960 -3.04552 -0.93271 -1.07562 1.00244 3.11526 1.03190 -3.10932 -1.05063 -3.11021 -0.96825 1.09044 -0.96588 1.17609 -3.04841 -0.56041 -2.67714 1.51793 -2.77285 1.39360 -0.69451 1.36027 -0.75646 -2.84457 -0.92287 3.11986 1.10533 -3.09466 0.94807 -1.06646 1.15800 -1.08245 -3.09698 -1.11439 3.09026 0.98446 1.01879 -1.05974 3.11764 3.08155 1.00302 -1.10278 0.89107 -1.26960 2.99138 3.10548 0.94481 -1.07739 -1.11821 3.00431 0.98210 -0.46817 2.72466 -2.69089 0.50195 1.53002 -1.56034 -1.63599 2.53824 0.47664 0.38262 -1.72634 2.49525 2.50435 0.39539 -1.66621 -0.92031 1.22761 -3.03853 1.17953 -2.95574 -0.93869 -3.06013 -0.91221 1.10484 0.10952 2.21449 -1.98910 2.23571 -1.94251 0.13709 -1.96738 0.13759 2.21719 -1.48179 2.67301 0.66772 0.65254 -1.47584 2.80205 2.75993 0.63156 -1.37374 0.07299 -3.09149 -3.11807 0.00064 3.09147 -0.04742 -0.00021 -3.13910 -0.16211 3.00183 1.96232 -1.15692 -2.29241 0.87154 0.00054 3.13625 3.12030 -0.02718 -0.00137 -3.14090 3.13756 -0.00197 3.13913 -0.00215 0.00331 -3.13798 -3.13873 0.00254 0.00078 -3.14113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000024 0.009110 0.001396 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.588888e-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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 8 40 13 42 21 45 5 8 9 14 6 10 22 7 13 23 11 15 24 12 25 11 26 27 12 28 29 30 31 32 33 16 34 35 36 37 17 18 17 38 39 19 20 41 21 43 21 44 1.4797 0.9897 1.4823 0.9912 1.4104 0.9891 1.5635 1.5535 1.5455 1.5538 1.5393 1.5509 1.1137 1.5606 1.5476 1.1111 1.5559 1.5345 1.1135 1.5648 1.1102 1.5533 1.1053 1.1084 1.5699 1.1048 1.1066 1.1085 1.1067 1.1054 1.1061 1.5326 1.1117 1.1064 1.1029 1.1049 1.4274 1.4177 1.5257 1.1088 1.1062 1.4135 1.4106 1.0942 1.4082 1.0957 1.4134 1.098 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 8 13 21 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 13 6 6 6 11 11 15 1 1 1 4 4 12 4 4 4 11 11 26 5 5 5 12 12 28 7 7 7 9 9 30 8 8 8 10 10 32 2 2 2 6 6 16 4 4 4 35 35 36 7 7 17 13 13 13 17 17 38 15 15 16 15 15 20 17 17 21 18 18 21 3 3 19 1 2 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 40 42 45 8 9 14 9 14 14 6 10 22 10 22 22 7 13 23 13 23 23 11 15 24 15 24 24 4 12 25 12 25 25 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 6 16 34 16 34 34 35 36 37 36 37 37 17 18 18 17 38 39 38 39 39 16 19 19 20 41 41 21 43 43 21 44 44 19 20 20 108.7028 108.5259 110.4998 100.336 108.5576 113.2 116.4136 107.6097 110.485 112.601 104.0494 104.2309 119.6595 107.9116 107.2445 109.1444 112.9266 109.1036 110.0246 109.2579 106.2992 111.944 111.0166 105.4085 113.8047 107.2027 106.8986 107.5696 111.4289 109.3326 104.1222 112.3616 111.8832 111.265 108.5586 110.7394 109.9715 109.2854 106.9219 104.0442 112.6218 110.7033 111.818 110.815 106.9119 113.5391 109.1886 109.4829 110.51 107.6568 106.1908 106.4009 110.7319 110.2652 111.0721 111.5062 106.9167 111.8296 106.3768 108.6034 111.6952 109.2071 109.0284 109.7352 112.0098 112.5644 107.3006 107.6657 107.3282 120.5735 121.4455 117.9172 115.1146 108.331 107.8952 108.7121 109.9538 106.483 122.2921 120.0628 117.6317 122.2271 119.6934 118.0793 120.8859 120.5594 118.5539 118.9767 120.2422 120.781 117.0908 122.9791 119.9301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 40 40 40 42 42 42 45 45 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 13 13 13 23 23 23 5 5 5 7 7 7 23 23 23 6 6 6 15 15 15 24 24 24 6 6 11 11 24 24 1 1 1 4 4 4 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 2 2 2 6 6 6 34 34 34 7 7 18 18 7 7 17 17 13 13 38 38 39 39 15 15 16 16 15 15 41 41 17 17 43 43 18 18 44 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 8 13 13 13 21 21 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 12 25 6 16 34 19 20 6 10 22 6 10 22 6 10 22 1 12 25 1 12 25 1 12 25 11 26 27 11 26 27 11 26 27 35 36 37 35 36 37 35 36 37 7 13 23 7 13 23 7 13 23 12 28 29 12 28 29 12 28 29 11 15 24 11 15 24 11 15 24 2 16 34 2 16 34 2 16 34 9 30 31 9 30 31 9 30 31 17 18 17 18 17 18 10 32 33 10 32 33 10 32 33 7 30 31 7 30 31 7 30 31 8 32 33 8 32 33 8 32 33 17 38 39 17 38 39 17 38 39 16 19 16 19 20 41 20 41 15 19 15 19 15 19 21 43 21 43 21 44 21 44 3 20 3 20 3 19 3 -175.0292 -61.5006 62.6947 54.0997 176.2933 -66.4821 -179.0297 0.9621 176.5731 45.5239 -66.7311 -60.8647 168.0861 55.831 62.1957 -68.8535 178.8914 77.4205 -40.9277 -162.1987 -39.4391 -157.7873 80.9418 -164.0236 77.6282 -43.6427 55.6858 -65.4637 177.4433 167.9001 46.7506 -70.3424 -68.9961 169.8545 52.7615 176.3035 -64.632 56.4228 66.3753 -174.5603 -53.5055 -61.7077 57.3567 178.4115 59.0935 -178.1962 -60.2281 -178.2467 -55.5364 62.4316 -55.3874 67.3229 -174.709 -32.0788 -153.3629 87.0076 -158.8338 79.8821 -39.7474 77.9817 -43.3023 -162.9319 -52.8244 178.7903 63.3931 -177.2553 54.3594 -61.0377 66.4014 -61.9838 -177.381 -63.8224 177.0829 56.4071 58.3957 -60.6991 178.6251 176.5801 57.4853 -63.1904 51.033 -72.7643 171.3681 177.9272 54.1299 -61.7377 -64.0925 172.1102 56.2426 -26.9293 156.037 -154.3053 28.6609 87.5395 -89.4943 -93.7106 145.4823 27.3565 21.9559 -98.8512 143.023 143.5451 22.738 -95.3878 -52.7601 70.3147 -174.1225 67.5588 -169.3664 -53.8036 -175.3594 -52.2846 63.2783 6.2398 126.8281 -114.0287 128.0586 -111.3531 7.7901 -112.7703 7.818 126.9612 -84.8975 153.1947 38.2922 37.3812 -84.5266 160.5709 158.1612 36.2534 -78.6492 4.2912 -177.0716 -178.5726 0.0646 177.0831 -2.7596 -0.0268 -179.8695 -9.3376 171.9937 112.3643 -66.3044 -131.4252 49.9062 0.0214 179.6946 178.7211 -1.6057 -0.0964 -179.9851 179.7486 -0.14 179.8448 -0.1472 0.1652 -179.8268 -179.8093 0.1823 0.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.19079999999985 AuxInfo=1/0/N:14,20,18,10,12,11,9,19,16,17,21,15,7,5,13,8,6,4,3,2,1/CRV:2.3,3.3,8.3,10.3,11.3,12.3/rA:45OOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s2s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;s16;s1;s18;s2;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.349439 0.000000 10.425444 6.559026 0.000000 2.471566 4.452057 8.541124 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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 1.13225 0.85952 0.93874 0.91001 1.07111 1.34201 1.06025 0.28595 0.51999 0.31990 1.13227 0.85951 0.94105 0.90859 1.08868 1.34389 1.03772 0.30428 0.52209 0.28568 1.13223 0.85950 0.94620 0.87979 1.03641 1.14465 1.30703 0.26052 0.33570 0.51531 1.17433 0.81386 0.72342 0.50930 0.85478 0.87905 0.85663 -0.10719 -0.03008 -0.11305 1.17427 0.81390 0.71616 0.60146 0.87627 0.85860 0.91021 0.02741 0.05211 0.14208 1.17427 0.81391 0.71774 0.60922 0.87233 0.86620 0.90336 0.05233 0.00993 0.19731 1.17427 0.81395 0.71905 0.58717 0.86116 0.86277 0.91574 0.01765 0.06865 0.12776 1.17440 0.81394 0.73995 0.60817 0.92557 0.90561 0.73299 0.19160 0.13713 0.00151 1.17424 0.81410 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AuxInfo=1/0/N:14,20,18,10,12,11,9,19,16,17,21,15,7,5,13,8,6,4,3,2,1/CRV:2.3,3.3,8.3,10.3,11.3,12.3/rA:45OOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s2s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;s16;s1;s18;s2;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.235018 0.000000 10.401427 6.663591 0.000000 2.447641 4.521173 8.626808 0.000000 2.934714 3.076322 8.015871 1.563507 0.000000 4.344130 2.509699 6.520103 2.581407 1.539257 0.000000 4.614395 2.977025 5.793594 3.017244 2.525960 1.560627 0.000000 1.479746 5.285454 10.105686 1.553524 2.393658 3.822868 4.397170 0.000000 2.848483 4.786448 8.126505 1.545530 2.524149 3.024065 2.600710 2.634060 0.000000 3.305976 3.750164 9.119682 2.455035 1.550913 2.671569 3.988243 2.510016 3.825981 0.000000 4.250870 4.402404 6.611295 2.557850 2.943963 2.582848 1.555877 3.976090 1.553259 4.423334 0.000000 2.515943 5.071169 10.405360 2.459292 2.459987 3.893989 4.933784 1.564753 3.871313 1.569880 4.931305 0.000000 5.318443 1.482319 6.255408 3.968913 2.573037 1.547646 2.546542 4.958304 4.456154 3.184296 3.940660 4.666176 0.000000 3.781951 5.474948 8.711408 1.553845 2.602520 3.134177 3.718449 2.507679 2.546365 3.044067 3.120925 3.052711 4.547538 0.000000 6.148073 3.464832 4.260385 4.442997 3.895348 2.551109 1.534544 5.884736 3.976214 5.214009 2.588999 6.323242 2.951841 4.842210 0.000000 6.713928 2.413969 4.915038 5.128981 3.928729 2.549071 3.024765 6.307761 5.395070 4.603422 4.477899 6.093965 1.532609 5.462111 2.586909 0.000000 6.987680 3.214284 3.714956 5.277708 4.401031 2.897277 2.573057 6.649599 5.130798 5.441407 3.877309 6.778482 2.580979 5.580770 1.427412 1.525680 0.000000 6.986446 4.762576 3.747986 5.315008 5.069134 3.851764 2.575770 6.788583 4.513084 6.471052 2.981617 7.440273 4.367919 5.620720 1.417701 3.861244 2.437684 0.000000 8.377348 4.391417 2.404385 6.633053 5.809725 4.294317 3.869601 8.039652 6.394446 6.810189 5.020670 8.170238 3.867090 6.822177 2.461086 2.515158 1.413496 2.799416 0.000000 8.380297 5.635254 2.481331 6.668475 6.338249 4.998582 3.883521 8.159291 5.915992 7.664479 4.374906 8.731986 5.243267 6.860382 2.476362 4.363135 2.839040 1.410552 2.442741 0.000000 8.994444 5.472859 1.410352 7.233848 6.644274 5.170069 4.385130 8.707955 6.729166 7.804309 5.226732 9.048634 5.032838 7.384496 2.851558 3.826466 2.454503 2.432923 1.408209 1.413417 0.000000 2.506749 2.783511 8.263350 2.130927 1.113651 2.159613 2.692737 2.583608 2.638250 2.160924 3.178639 2.809410 2.857175 3.505338 4.120833 4.265480 4.686733 5.242413 6.088978 6.533379 6.886752 0.000000 4.965551 3.431021 6.440483 2.819520 2.173332 1.111118 2.194079 4.144766 3.415089 2.956309 2.874659 4.139802 2.143601 2.770215 2.806844 2.723654 3.030074 3.994670 4.293499 5.031265 5.147312 3.079410 0.000000 4.378787 2.557747 6.176061 3.386391 2.728439 2.144535 1.113549 4.514518 2.848408 4.185743 2.164615 5.070218 2.729500 4.431608 2.142017 3.372412 3.035065 3.053530 4.283335 4.307394 4.799875 2.422721 3.073124 0.000000 2.123657 6.364731 10.834358 2.226734 3.393925 4.717927 5.206103 1.110206 3.101045 3.419116 4.519483 2.230689 5.950950 2.651354 6.654739 7.235658 7.496403 7.438653 8.855922 8.810474 9.443061 3.667419 4.873860 5.416032 0.000000 2.392982 4.644759 8.491472 2.167436 2.782199 3.445565 2.914793 2.781330 1.105308 4.071686 2.192509 4.039806 4.663043 3.489758 4.334996 5.701202 5.476166 4.871850 6.750768 6.275785 7.094020 2.426953 4.103501 2.720153 3.368321 0.000000 3.263517 5.892251 8.743624 2.197854 3.503387 4.022811 3.543927 2.992045 1.108427 4.639801 2.185972 4.409033 5.506310 2.743471 4.768220 6.374022 6.000575 5.071540 7.187132 6.436103 7.378538 3.674196 4.231559 3.856461 3.061188 1.778630 0.000000 3.781496 3.407670 9.345607 3.413742 2.223513 3.137526 4.464060 3.327306 4.637553 1.104786 5.154778 2.230309 3.132728 4.137984 5.599685 4.596797 5.636615 6.933313 6.972045 8.063391 8.072815 2.431087 3.593047 4.463554 4.290067 4.691813 5.534880 0.000000 4.259429 4.206732 8.985596 2.932303 2.200792 2.835881 4.303917 3.210751 4.359169 1.106634 4.754304 2.218976 3.288781 2.954837 5.328273 4.493651 5.403458 6.591342 6.692694 7.690623 7.727886 3.077512 2.708739 4.730728 3.921603 4.822363 5.094206 1.776653 0.000000 4.960100 5.076627 6.456477 2.899266 3.452906 2.925814 2.187036 4.395079 2.201766 4.768129 1.108458 5.281029 4.326087 2.869741 2.791797 4.660876 3.988223 3.019898 5.003318 4.280470 5.129023 3.965683 2.781818 3.081235 4.775096 3.107327 2.483759 5.611249 4.860227 0.000000 4.793622 4.967461 6.519073 3.494067 3.908393 3.530096 2.189574 4.769453 2.163399 5.426356 1.106733 5.860152 4.725736 4.118957 2.854188 5.113891 4.266851 2.771095 5.237235 4.119652 5.185688 3.922430 3.897919 2.463477 5.250179 2.456474 2.509917 6.093326 5.830165 1.771347 0.000000 3.397947 5.943326 10.954862 3.044738 3.268144 4.543462 5.663892 2.212429 4.527130 2.221300 5.559147 1.105363 5.343885 3.099120 6.977540 6.678111 7.389327 8.071682 8.742430 9.330780 9.624589 3.820357 4.538908 5.952762 2.404515 4.870522 4.898434 2.922446 2.364749 5.717258 6.535941 0.000000 2.574429 5.356702 11.155701 3.355363 3.180274 4.650852 5.651632 2.206976 4.605644 2.227334 5.735648 1.106061 5.210569 4.131746 7.066973 6.707997 7.479344 8.211877 8.879461 9.509213 9.800426 3.194385 5.047415 5.599874 2.813548 4.537801 5.156555 2.390050 3.003219 6.211976 6.586097 1.776712 0.000000 5.514171 2.117704 7.065598 4.240954 2.789305 2.182488 3.510228 5.011320 5.051899 2.809724 4.754897 4.376134 1.111737 4.673068 3.982259 2.167000 3.489019 5.396829 4.663635 6.231231 5.917263 3.210028 2.486205 3.730104 5.984926 5.299068 6.069539 2.575872 2.719464 5.048941 5.642687 4.932185 4.866016 0.000000 4.014553 6.473566 9.403432 2.190815 3.550436 4.149232 4.492372 2.790863 2.800728 3.976451 3.558455 3.621732 5.611418 1.106423 5.599402 6.490792 6.473039 6.182884 7.665812 7.426656 8.089711 4.310893 3.802647 5.173228 2.494109 3.747664 2.541065 5.074702 3.939238 3.215220 4.386908 3.527688 4.634868 5.774804 0.000000 4.636208 5.367245 7.785261 2.217085 2.919619 2.869690 3.314269 3.491796 2.799108 3.581909 2.782597 3.964376 4.280823 1.102943 4.157521 4.913084 4.866736 4.856515 6.004013 6.002418 6.500276 3.880870 2.234321 4.231001 3.724071 3.844801 3.046116 4.608901 3.322654 2.220602 3.786511 4.042595 5.047268 4.520690 1.779457 0.000000 4.155943 5.695505 9.249392 2.225483 2.865636 3.488768 4.428728 2.725480 3.526216 2.718525 4.100711 2.702117 4.675991 1.104886 5.499985 5.641344 6.014801 6.415803 7.252362 7.593631 7.958997 3.858771 3.008895 5.122447 2.842248 4.358747 3.786764 3.795643 2.341614 3.848253 5.145859 2.432440 3.798577 4.536313 1.785188 1.778533 0.000000 7.239988 3.330080 5.107809 5.444147 4.331036 2.984382 3.709084 6.626122 5.890834 4.768279 4.996241 6.277019 2.155778 5.482845 3.242530 1.108843 2.154691 4.426025 2.837311 4.809509 4.152923 4.886096 2.747857 4.263882 7.478267 6.351687 6.798662 4.827287 4.396966 4.958252 5.734384 6.693719 6.967049 2.337310 6.517604 4.853084 5.509758 0.000000 7.364755 2.454972 5.004172 6.023863 4.701806 3.465153 3.867401 7.093736 6.272987 5.266315 5.390359 6.786408 2.148115 6.477972 3.362080 1.106179 2.168688 4.526348 2.742130 4.841882 4.102686 4.861773 3.777552 3.963332 8.079607 6.442846 7.294371 5.045170 5.225400 5.674901 5.932067 7.423341 7.272073 2.602367 7.521270 5.988734 6.616919 1.774599 0.000000 0.989660 5.909906 11.348174 3.312616 3.727008 5.201595 5.570230 2.026882 3.814578 3.769234 5.238921 2.703406 6.064336 4.509737 7.101846 7.514639 7.886971 7.965740 9.285291 9.355707 9.944353 3.281542 5.807655 5.289966 2.400170 3.336691 4.123144 4.105698 4.727017 5.926099 5.763861 3.479342 2.396810 6.143549 4.665671 5.448155 4.727528 8.020062 8.112159 0.000000 6.708981 5.332967 4.629222 5.156083 5.199655 4.225845 2.784002 6.587065 4.096924 6.683216 2.624665 7.449785 5.012010 5.498968 2.178083 4.757743 3.434931 1.094213 3.893461 2.154051 3.414989 5.312580 4.406405 3.190347 7.132965 4.432176 4.474373 7.240626 6.889745 2.695307 2.073762 8.084806 8.222237 6.039743 5.890236 4.812593 6.420250 5.336637 5.470155 7.690866 0.000000 4.441983 0.991155 7.558455 4.110552 2.669596 2.644552 3.205204 4.629463 4.471603 3.237001 4.415140 4.394805 2.028124 5.238803 4.052569 3.282294 4.047425 5.322547 5.299518 6.336191 6.318523 2.128356 3.657395 2.658335 5.733824 4.195774 5.572853 2.811131 3.912207 5.188196 5.008687 5.347191 4.549535 2.415329 6.193249 5.331365 5.435317 4.105325 3.414976 5.040827 5.735047 0.000000 9.114817 4.730281 2.590846 7.392357 6.433400 4.927553 4.755169 8.743085 7.304339 7.258398 5.997469 8.706136 4.214968 7.542119 3.458329 2.709270 2.184785 3.894929 1.095664 3.426194 2.158361 6.731175 4.881913 5.123778 9.593148 7.652132 8.138670 7.305799 7.061437 5.969161 6.284790 9.244208 9.376783 4.829904 8.443818 6.736264 7.848520 2.814042 2.609359 9.984985 4.988850 5.695772 0.000000 9.092579 6.658075 2.753494 7.423027 7.242494 5.972306 4.755673 8.910692 6.523546 8.616486 4.996217 9.600077 6.311969 7.578561 3.465482 5.461098 3.937007 2.180692 3.442844 1.098012 2.189024 7.411161 5.985414 5.140386 9.490631 6.871297 6.906736 9.061859 8.658697 4.847402 4.552420 10.188659 10.389773 7.309707 8.029554 6.710911 8.377896 5.883560 5.918816 10.073533 2.478670 7.321600 4.336629 0.000000 10.827293 7.384367 0.989129 9.067384 8.586604 7.129282 6.246005 10.566357 8.427718 9.773448 6.885180 10.986260 7.010287 9.140335 4.730589 5.748346 4.435511 3.936529 3.240923 2.539440 1.986089 8.810590 7.052103 6.618883 11.243839 8.788175 8.952946 10.058780 9.671061 6.699807 6.655137 11.540139 11.756200 7.873036 9.745868 8.199294 9.756352 5.976424 5.895578 11.790849 4.643637 8.238136 3.561234 2.390088 0.000000 0.7204122 0.1735850 0.1549516 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= 248 248 249 249 249 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13658 LenP2D= 43984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.12D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 247 249 249 249 249 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -924.306842426227 -924.421470039901 -0.114627613674 -924.735172993780 -0.313702953879 -924.745797989934 -0.010624996154 -924.752860874673 -0.007062884739 -924.754100587316 -0.001239712643 -924.754153968000 -0.000053380684 -924.754159834302 -0.000005866302 -924.754634055458 -0.000474221155 -924.754634744275 -0.000000688818 -924.754634703603 0.000000040673 -924.754635014383 -0.000000310780 -924.754635024609 -0.000000010226 -924.754635025516 -0.000000000907 -924.754635025638 -0.000000000122 -924.754635025638 0.000000000000 -924.754635026 16 9.212767086574e+02 -5.734825036391e+03 2.099732238068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072970. IVT= 221944 IEndB= 221944 NGot= 2818572288 MDV= 2260186179 LenX= 2260186179 LenY= 2260119174 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37932474e+00 -3.39806481e-01 6.25173344e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015933277 -0.010911702 -0.030469739 0.017933558 0.004753478 -0.027663720 0.029553081 0.017331824 0.008661084 0.002467792 -0.006943854 -0.008544235 0.010222986 0.005984238 0.006854747 -0.001528336 -0.005137481 -0.004596464 0.000149265 -0.001061361 0.004608524 -0.005508899 -0.000041012 0.019919835 -0.001247311 -0.001507413 -0.003453016 0.001690921 0.010126707 0.000472701 0.001504517 0.002091013 0.002096708 -0.003042475 0.004824524 0.011728425 0.002846828 -0.004704075 0.021754339 -0.002312961 0.003104388 -0.002512418 -0.009364918 -0.004353319 -0.001815609 -0.000880639 -0.002587175 -0.006666478 0.003983772 0.000342037 0.002152613 -0.000518811 -0.002243505 0.000298768 -0.002331064 0.010008925 0.001768905 -0.008858049 -0.015378259 -0.006014952 -0.016723745 0.001866128 -0.001058019 -0.001536822 -0.006069772 -0.006536307 0.000807144 -0.001599684 0.007678838 -0.004765647 0.004946755 -0.006739731 -0.003596278 -0.005786950 0.011416570 -0.004799212 0.002571337 -0.005081505 -0.001809783 -0.007205349 0.002341010 0.000820330 0.007484031 -0.001763960 0.003301250 0.002143566 0.005621481 0.003002687 -0.000989861 0.007157518 0.004474832 -0.003943172 -0.003919953 -0.005956126 0.000963512 0.004343333 -0.005274157 0.000225976 -0.004468513 -0.005981712 0.004640777 0.011166632 -0.003094667 -0.005596973 -0.000135154 0.006391755 -0.000306524 0.000364557 -0.003281340 0.005930631 0.003332019 -0.002072273 0.004771471 0.005979170 0.001332829 0.005814237 -0.000680152 -0.013210564 0.002458441 -0.006429636 -0.004901892 -0.004405148 -0.000853848 -0.013936727 0.001658743 -0.008043272 0.003274966 0.004210795 0.000848366 0.005731438 -0.006405337 -0.001356095 0.011111181 -0.011075608 -0.001763367 0.030469739 0.007881769 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -924.771116931826 -924.771154322821 -0.000037390995 -924.771152016310 0.000002306511 -924.771155330323 -0.000003314013 -924.771155352432 -0.000000022109 -924.771155369746 -0.000000017315 -924.771155370477 -0.000000000730 -924.771155370487 -0.000000000010 -924.771155370529 -0.000000000043 -924.771155371 9 9.200848267896e+02 -5.701947847447e+03 2.084064442142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072970. IVT= 221944 IEndB= 221944 NGot= 2818572288 MDV= 2260186179 LenX= 2260186179 LenY= 2260119174 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 -18.782472 -18.758336 -18.749239 -9.955272 -9.947979 -9.942940 -9.906891 -9.904203 -9.900231 -9.897372 -9.896551 -9.896334 -9.896095 -9.895652 -9.894699 -9.894466 -9.891200 -9.887522 -9.885739 -9.884018 -9.880647 -0.958784 -0.925600 -0.916609 -0.783568 -0.769768 -0.727347 -0.708492 -0.686396 -0.669095 -0.654282 -0.637402 -0.619353 -0.605244 -0.563148 -0.554482 -0.544923 -0.522954 -0.506560 -0.500167 -0.473895 -0.465051 -0.451776 -0.445297 -0.429910 -0.421868 -0.419140 -0.408507 -0.394232 -0.381265 -0.378191 -0.371231 -0.368384 -0.355739 -0.352954 -0.346251 -0.340349 -0.335831 -0.335008 -0.329546 -0.322262 -0.316679 -0.307302 -0.304514 -0.301607 -0.293041 -0.283006 -0.278068 -0.274694 -0.269994 -0.263267 -0.259784 -0.252592 -0.243626 -0.216772 -0.210512 -0.206877 -0.181141 -0.028901 -0.011542 0.036721 0.039279 0.040365 0.074500 0.081273 0.088897 0.091384 0.096552 0.100561 0.105235 0.112373 0.118656 0.123139 0.128002 0.132414 0.138632 0.141587 0.146213 0.146669 0.152676 0.157244 0.161806 0.167598 0.174690 0.178058 0.184455 0.186190 0.193847 0.196702 0.200118 0.205844 0.209580 0.216176 0.225111 0.231988 0.233196 0.241432 0.246539 0.251525 0.256241 0.265849 0.269118 0.275393 0.283176 0.289237 0.294882 0.301300 0.304361 0.310496 0.318373 0.320511 0.331484 0.333500 0.347655 0.354389 0.355074 0.361399 0.366114 0.378373 0.379678 0.384277 0.395875 0.399783 0.407021 0.408092 0.414417 0.415853 0.425641 0.430003 0.436336 0.440642 0.446719 0.451873 0.459896 0.469674 0.473544 0.478935 0.498556 0.503343 0.513228 0.520748 0.528972 0.533234 0.541548 0.559428 0.564522 0.573591 0.583638 0.596756 0.604705 0.625912 0.630240 0.634985 0.650031 0.663161 0.675920 0.681256 0.707780 0.714563 0.719569 0.727858 0.743717 0.763783 0.796797 0.816344 0.817126 0.841921 0.857258 0.881443 0.882805 0.908146 0.911185 0.921421 0.928595 0.937873 0.958138 0.963207 0.975760 0.985833 0.995146 1.008784 1.022286 1.025322 1.038814 1.047476 1.060659 1.071478 1.078782 1.088549 1.106151 1.109162 1.111053 1.132087 1.145483 1.156977 1.170922 1.185469 1.195369 1.225236 1.235021 1.247061 1.259652 1.268150 1.305966 1.318690 1.345652 1.371567 1.401317 1.443801 1.464663 1.483403 1.534759 1.630971 1.647254 1.741576 1.753271 1.781357 22.336314 22.484573 22.548222 22.576391 22.601722 22.611750 22.617922 22.635230 22.656082 22.681815 22.699172 22.710862 22.718053 22.734812 22.738759 22.760026 22.775589 22.818036 41.527282 41.534684 41.536426 29.117063 29.118264 29.118269 15.956772 15.959697 15.959220 15.957930 15.954501 15.957393 15.954337 15.956344 15.954213 15.956677 15.957501 15.956137 15.954305 15.955147 15.953017 15.957299 15.955832 15.956771 2.582071 2.507233 2.500713 1.404490 1.468211 1.494510 1.425417 1.456982 1.618724 1.556227 1.532870 1.550122 1.428516 1.502464 1.493468 1.473014 1.495864 1.402231 1.612559 1.254549 1.457880 1.320039 1.330254 1.153257 1.310051 1.086682 1.337027 1.287901 1.188194 1.165179 1.170876 1.227159 1.228298 1.303401 1.195839 1.225271 1.393473 1.452390 1.386400 1.403919 1.404359 1.534045 1.536293 1.364683 1.678082 1.567759 1.403014 1.533488 1.680955 1.653079 1.390576 1.587536 1.634210 2.193808 1.617116 1.702850 1.610149 1.364478 1.646873 1.411558 1.403972 1.461657 1.201067 1.216418 1.311387 1.203329 1.496390 1.434292 1.560492 1.391380 1.288730 1.143482 1.239430 1.188085 1.297054 1.365333 1.244005 1.446574 1.447991 1.563739 1.589459 1.278929 1.356853 1.394229 1.384409 1.497010 1.381325 1.406390 1.581071 1.321226 1.404421 1.390826 1.329223 1.584364 1.589064 1.584806 1.515338 1.341300 1.674508 1.481344 1.659317 1.348652 1.482199 1.437027 1.616331 1.709976 1.485958 1.683740 1.634089 1.405270 1.628714 1.799725 1.680017 1.693277 1.848712 1.800005 1.951339 2.134007 1.880700 1.912617 2.124044 1.882711 2.173171 1.749852 1.896378 2.200549 2.335431 1.840466 2.107206 2.187823 2.130801 2.337039 1.893482 1.874889 2.009153 1.991290 2.352471 2.069750 2.056211 1.998579 2.305476 1.855738 2.016985 2.103001 2.065590 2.084945 1.995276 2.186774 2.075402 2.606707 2.521552 2.164417 2.620889 2.292937 2.072131 2.457999 2.355541 2.548975 2.477936 2.287510 2.336545 2.323746 2.249650 2.666130 2.354790 2.534504 2.506602 2.603737 2.736695 2.894013 2.968519 2.984444 3.016614 2.957163 2.806595 3.014436 2.761744 2.969878 2.861485 2.833779 2.919794 2.924044 2.858807 2.841780 2.913887 2.898378 2.918706 2.822969 2.777606 2.717708 2.753515 2.792304 2.700495 2.764478 2.941686 2.771280 2.803601 2.846301 2.854886 2.723988 2.777367 2.952597 2.818097 2.842155 3.044863 2.838778 3.100162 2.990216 2.997095 2.935904 3.287468 3.439598 3.351383 4.912956 4.765680 4.771964 57.410341 57.417745 57.415524 57.407395 57.407891 57.408423 57.406882 57.403080 57.404901 57.406118 57.382428 57.385449 57.398668 57.395657 57.389953 57.392385 57.397207 57.384929 105.846608 105.847371 105.847788 9.200848267896D+02 PT3405S Sat Sep 2 18:31:54 2017 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 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.439730 -0.423762 -0.417329 0.438920 -0.172463 -0.216613 -0.148160 -0.230876 -0.542787 -0.592977 -0.495240 -0.494327 -0.180003 -0.849748 0.265104 -0.601635 0.305058 -0.366786 -0.551911 -0.495110 0.328068 0.260454 0.251727 0.244168 0.223042 0.247251 0.204628 0.212279 0.250437 0.224470 0.195502 0.222552 0.221287 0.219759 0.224413 0.240767 0.232092 0.227326 0.247839 0.338490 0.227737 0.341788 0.255451 0.216358 0.352489 0.00000 -9.94294 -9.90689 -9.90420 -9.90023 -9.89737 -9.89655 -9.89633 -9.89609 -9.89565 -9.89470 -9.89447 -9.89120 -9.88752 -9.88574 -9.88402 -9.88065 -0.95878 -0.92560 -0.91661 -0.78357 -0.76977 -0.72735 -0.70849 -0.68640 -0.66910 -0.65428 -0.63740 -0.61935 -0.60524 -0.56315 -0.55448 -0.54492 -0.52295 -0.50656 -0.50017 -0.47389 -0.46505 -0.45178 -0.44530 -0.42991 -0.42187 -0.41914 -0.40851 -0.39423 -0.38127 -0.37819 -0.37123 -0.36838 -0.35574 -0.35295 -0.34625 -0.34035 -0.33583 -0.33501 -0.32955 -0.32226 -0.31668 -0.30730 -0.30451 -0.30161 -0.29304 -0.28301 -0.27807 -0.27469 -0.26999 -0.26327 -0.25978 -0.25259 -0.24363 -0.21677 -0.21051 -0.20688 -0.18114 -0.02890 -0.01154 0.03672 0.03928 0.04036 0.07450 0.08127 0.08890 0.09138 0.09655 0.10056 0.10524 0.11237 0.11866 0.12314 0.12800 0.13241 0.13863 0.14159 0.14621 0.14667 0.15268 0.15724 0.16181 0.16760 0.17469 0.17806 0.18446 0.18619 0.19385 0.19670 0.20012 0.20584 0.20958 0.21618 0.22511 0.23199 0.23320 0.24143 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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 1.13235 0.85946 0.94248 0.92768 1.08534 1.33579 1.01547 0.32252 0.52904 0.31832 1.13237 0.85943 0.94646 0.92208 1.08259 1.33630 1.01171 0.31761 0.53766 0.30135 1.13231 0.85944 0.94838 0.89930 1.00626 1.13562 1.31095 0.26918 0.34869 0.52980 1.17438 0.81386 0.72275 0.51821 0.84799 0.86968 0.85439 -0.09966 -0.02763 -0.08547 1.17432 0.81391 0.71493 0.61547 0.86791 0.84878 0.90432 0.01557 0.04617 0.10679 1.17430 0.81394 0.71643 0.62406 0.86864 0.86123 0.89822 0.05183 0.01056 0.21714 1.17429 0.81396 0.71812 0.59215 0.85741 0.86319 0.90840 0.01306 0.05824 0.13725 1.17451 0.81394 0.73866 0.63084 0.92008 0.90119 0.69815 0.17646 0.15308 0.00559 1.17428 0.81411 0.71860 0.67556 0.85507 0.88890 0.91987 0.09701 0.15881 0.22592 1.17429 0.81417 0.71995 0.64805 0.84420 0.89943 0.91255 0.10550 0.18857 0.26203 1.17428 0.81415 0.71903 0.65105 0.86608 0.87605 0.91482 0.10658 0.14885 0.20949 1.17433 0.81415 0.72321 0.62952 0.87816 0.84920 0.91907 0.15168 0.07762 0.25939 1.17445 0.81393 0.73357 0.62784 0.91585 0.91576 0.70344 0.11452 0.14295 -0.00477 1.17423 0.81424 0.71985 0.73355 0.92607 0.91620 0.87074 0.26744 0.24820 0.16038 1.17435 0.81377 0.74634 0.47042 0.89893 0.90480 0.78910 -0.05195 -0.16603 0.17153 1.17422 0.81410 0.72176 0.67184 0.87239 0.89591 0.92569 0.11202 0.17946 0.21762 1.17439 0.81381 0.75246 0.43771 0.91482 0.89762 0.76682 -0.15187 -0.09244 0.18713 1.17436 0.81399 0.74966 0.55891 0.91472 0.93459 0.77096 0.00681 0.17145 0.25723 1.17429 0.81401 0.74283 0.57757 0.92054 0.91713 0.80898 0.11261 0.19878 0.26053 1.17431 0.81411 0.74028 0.55259 0.92075 0.90041 0.81861 0.14961 0.09499 0.28039 1.17446 0.81399 0.77370 0.32640 0.75507 0.96049 0.81282 -0.01299 -0.07662 0.18698 0.51447 0.25963 0.51513 0.24738 0.50965 0.25741 0.51908 0.25885 0.51085 0.23965 0.51469 0.28862 0.51718 0.26757 0.51605 0.24611 0.51501 0.26884 0.51691 0.29247 0.51425 0.26188 0.51317 0.27620 0.52003 0.26870 0.51085 0.27024 0.51352 0.25094 0.51368 0.25736 0.51081 0.26961 0.50783 0.24161 0.49060 0.17494 0.51907 0.25494 0.49044 0.17807 0.51255 0.23380 0.51408 0.26985 0.48608 0.16286 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 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.468449 -0.447550 -0.439922 0.411504 -0.108156 -0.236344 -0.136068 -0.212484 -0.528125 -0.568754 -0.480377 -0.476330 -0.137553 -0.830890 0.248735 -0.585001 0.299549 -0.352667 -0.527268 -0.446049 0.285700 0.225904 0.237496 0.232935 0.222071 0.249494 0.196690 0.215255 0.237835 0.216150 0.190616 0.223868 0.210634 0.211270 0.218909 0.235541 0.228959 0.219579 0.250565 0.334468 0.225987 0.331494 0.253645 0.216070 0.351061 0.00000 -1.44987167e+00 -5.15743637e-01 6.40840577e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6852 -1.3109 1.6289 4.2370 -109.2285 -121.9189 -130.0928 -14.7666 -0.3640 2.8065 11.1849 -1.5055 -9.6794 -14.7666 -0.3640 2.8065 -39.0336 -11.8802 -9.0525 34.3403 -60.0505 -23.8871 -8.8529 1.8738 5.8664 16.4123 -6141.5009 -1569.9762 -614.3395 -475.2612 72.3716 -11.1909 30.8398 43.5216 8.7077 -1310.6464 -1299.6553 -381.0492 -32.7006 13.8982 -11.6700 0 -924.7711554 7.297E-9 6.264E-5 8.3157101,-1.119293,-7.1964171,-10.9786355,-0.2706075,2.0865769 C01 [X(C18H24O3)] -1.4498717 -0.5157436 0.6408406 @ 0.000109211 -0.000054453 0.000203901 0.000102408 0.000012354 0.000131702 -0.000012333 0.000105741 0.000012657 0.000126232 -0.000009237 -0.000083280 0.000058440 0.000054012 0.000090132 0.000013827 -0.000078765 -0.000064141 0.000065252 0.000018575 0.000017664 -0.000130315 -0.000083863 -0.000263094 0.000026748 -0.000040464 -0.000054522 -0.000045975 0.000051054 -0.000061395 -0.000031082 -0.000073685 -0.000018798 0.000034861 0.000084359 0.000190533 -0.000081237 0.000023931 -0.000188623 -0.000047819 0.000026224 0.000065460 -0.000113507 0.000109130 -0.000012465 0.000098033 -0.000040704 0.000016717 -0.000021832 -0.000075720 -0.000004955 0.000171382 0.000025794 0.000012407 0.000021889 0.000036623 0.000008796 -0.000175571 -0.000124686 -0.000046363 0.000045955 0.000007134 0.000017933 -0.000023374 -0.000025358 -0.000040581 0.000012652 0.000008443 0.000045583 -0.000028472 0.000010632 -0.000018206 0.000008744 -0.000013636 0.000035540 -0.000007017 0.000020318 0.000006844 -0.000012002 -0.000013044 0.000015676 -0.000017490 0.000004094 0.000014936 0.000008931 -0.000023060 0.000030535 0.000014483 0.000012295 -0.000001351 0.000000241 0.000014902 0.000011755 -0.000015007 -0.000007818 -0.000025524 -0.000029235 0.000001880 -0.000062940 -0.000040794 0.000001719 0.000064696 -0.000001114 -0.000023381 -0.000006678 0.000012870 -0.000001479 -0.000004445 -0.000005439 -0.000004593 -0.000005890 -0.000027639 0.000046944 0.000016468 0.000008722 0.000020259 0.000007820 -0.000057010 0.000055893 -0.000043066 -0.000023950 -0.000012347 -0.000002230 -0.000057760 -0.000028875 0.000005411 0.000005623 0.000008890 -0.000000951 0.000045814 0.000022287 -0.000016059 0.000013654 -0.000048317 0.000002392 264.19079999999985 AuxInfo=1/0/N:14,20,18,10,12,11,9,19,16,17,21,15,7,5,13,8,6,4,3,2,1/CRV:2.3,3.3,8.3,10.3,11.3,12.3/rA:45OOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s2s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;s16;s1;s18;s2;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000151099 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:14,20,18,10,12,11,9,19,16,17,21,15,7,5,13,8,6,4,3,2,1/CRV:2.3,3.3,8.3,10.3,11.3,12.3/rA:45OOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s2s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;s16;s1;s18;s2;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25557.inp" -scrdir="/scratch/" chk=000151099-Freq.chk nprocshared=8 mem=21GB #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 000151099 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000288 0.000070 0.016431 0.004654 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.972157e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1773.0273589114 258 600 258 78 78 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 45 45 45 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 0 264.19079999999985 AuxInfo=1/0/N:14,20,18,10,12,11,9,19,16,17,21,15,7,5,13,8,6,4,3,2,1/CRV:2.3,3.3,8.3,10.3,11.3,12.3/rA:45OOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s2s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;s16;s1;s18;s2;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.235018 0.000000 10.401427 6.663592 0.000000 2.447641 4.521174 8.626808 0.000000 2.934714 3.076322 8.015871 1.563507 0.000000 4.344130 2.509699 6.520104 2.581407 1.539257 0.000000 4.614395 2.977026 5.793594 3.017244 2.525961 1.560627 0.000000 1.479746 5.285454 10.105687 1.553524 2.393658 3.822868 4.397171 0.000000 2.848483 4.786448 8.126505 1.545530 2.524149 3.024064 2.600709 2.634061 0.000000 3.305976 3.750164 9.119683 2.455035 1.550913 2.671569 3.988244 2.510016 3.825981 0.000000 4.250871 4.402404 6.611294 2.557850 2.943964 2.582848 1.555876 3.976091 1.553260 4.423335 0.000000 2.515944 5.071169 10.405361 2.459292 2.459988 3.893989 4.933785 1.564753 3.871314 1.569881 4.931306 0.000000 5.318443 1.482319 6.255408 3.968912 2.573038 1.547646 2.546542 4.958305 4.456154 3.184296 3.940660 4.666176 0.000000 3.781951 5.474949 8.711409 1.553845 2.602520 3.134177 3.718450 2.507679 2.546366 3.044067 3.120926 3.052711 4.547538 0.000000 6.148073 3.464832 4.260386 4.442996 3.895348 2.551108 1.534543 5.884736 3.976213 5.214009 2.588998 6.323242 2.951840 4.842210 0.000000 6.713928 2.413969 4.915039 5.128981 3.928729 2.549071 3.024765 6.307761 5.395070 4.603421 4.477898 6.093965 1.532608 5.462110 2.586909 0.000000 6.987680 3.214284 3.714957 5.277708 4.401031 2.897277 2.573057 6.649599 5.130798 5.441407 3.877309 6.778483 2.580979 5.580771 1.427413 1.525679 0.000000 6.986446 4.762576 3.747986 5.315008 5.069134 3.851764 2.575769 6.788583 4.513084 6.471052 2.981617 7.440274 4.367919 5.620720 1.417701 3.861244 2.437684 0.000000 8.377347 4.391416 2.404386 6.633053 5.809725 4.294317 3.869600 8.039652 6.394446 6.810188 5.020670 8.170238 3.867089 6.822177 2.461086 2.515157 1.413495 2.799416 0.000000 8.380296 5.635254 2.481331 6.668475 6.338249 4.998582 3.883521 8.159291 5.915992 7.664478 4.374906 8.731986 5.243266 6.860382 2.476362 4.363135 2.839040 1.410552 2.442741 0.000000 8.994444 5.472859 1.410352 7.233848 6.644274 5.170069 4.385129 8.707955 6.729166 7.804309 5.226731 9.048635 5.032838 7.384496 2.851558 3.826466 2.454503 2.432923 1.408210 1.413418 0.000000 2.506749 2.783512 8.263351 2.130927 1.113651 2.159613 2.692738 2.583608 2.638250 2.160924 3.178640 2.809410 2.857175 3.505338 4.120833 4.265480 4.686734 5.242413 6.088978 6.533379 6.886753 0.000000 4.965551 3.431022 6.440483 2.819520 2.173333 1.111118 2.194080 4.144767 3.415089 2.956309 2.874659 4.139803 2.143601 2.770216 2.806844 2.723654 3.030074 3.994670 4.293499 5.031264 5.147312 3.079411 0.000000 4.378787 2.557748 6.176061 3.386391 2.728439 2.144535 1.113549 4.514519 2.848408 4.185743 2.164614 5.070218 2.729500 4.431608 2.142017 3.372412 3.035066 3.053530 4.283335 4.307393 4.799874 2.422721 3.073124 0.000000 2.123657 6.364732 10.834358 2.226734 3.393925 4.717926 5.206103 1.110206 3.101045 3.419116 4.519484 2.230689 5.950950 2.651354 6.654739 7.235657 7.496403 7.438653 8.855922 8.810473 9.443061 3.667419 4.873860 5.416032 0.000000 2.392982 4.644760 8.491473 2.167437 2.782199 3.445565 2.914794 2.781330 1.105308 4.071687 2.192510 4.039807 4.663043 3.489758 4.334996 5.701202 5.476167 4.871850 6.750768 6.275785 7.094020 2.426953 4.103501 2.720153 3.368321 0.000000 3.263517 5.892252 8.743625 2.197854 3.503388 4.022811 3.543927 2.992045 1.108428 4.639802 2.185973 4.409033 5.506310 2.743472 4.768221 6.374022 6.000576 5.071541 7.187133 6.436103 7.378539 3.674197 4.231560 3.856462 3.061188 1.778630 0.000000 3.781496 3.407671 9.345608 3.413741 2.223513 3.137526 4.464060 3.327305 4.637552 1.104786 5.154778 2.230308 3.132728 4.137984 5.599685 4.596797 5.636616 6.933313 6.972045 8.063391 8.072815 2.431086 3.593048 4.463554 4.290067 4.691813 5.534881 0.000000 4.259429 4.206733 8.985596 2.932303 2.200792 2.835881 4.303917 3.210751 4.359169 1.106633 4.754304 2.218976 3.288782 2.954837 5.328273 4.493650 5.403458 6.591342 6.692694 7.690622 7.727886 3.077512 2.708739 4.730728 3.921603 4.822363 5.094206 1.776653 0.000000 4.960100 5.076627 6.456477 2.899266 3.452906 2.925813 2.187035 4.395080 2.201767 4.768129 1.108458 5.281029 4.326087 2.869741 2.791796 4.660875 3.988222 3.019898 5.003317 4.280469 5.129023 3.965683 2.781818 3.081235 4.775096 3.107328 2.483760 5.611249 4.860227 0.000000 4.793623 4.967462 6.519073 3.494067 3.908394 3.530096 2.189574 4.769454 2.163400 5.426356 1.106733 5.860153 4.725736 4.118958 2.854187 5.113891 4.266851 2.771095 5.237235 4.119651 5.185688 3.922431 3.897919 2.463478 5.250180 2.456475 2.509917 6.093326 5.830166 1.771348 0.000000 3.397947 5.943326 10.954863 3.044738 3.268144 4.543462 5.663893 2.212428 4.527130 2.221300 5.559147 1.105364 5.343886 3.099120 6.977540 6.678111 7.389327 8.071682 8.742430 9.330780 9.624589 3.820357 4.538909 5.952762 2.404515 4.870522 4.898434 2.922446 2.364749 5.717258 6.535942 0.000000 2.574429 5.356702 11.155701 3.355363 3.180273 4.650851 5.651633 2.206976 4.605644 2.227334 5.735649 1.106061 5.210570 4.131746 7.066972 6.707997 7.479344 8.211876 8.879461 9.509212 9.800426 3.194385 5.047415 5.599874 2.813548 4.537801 5.156555 2.390050 3.003218 6.211976 6.586097 1.776712 0.000000 5.514171 2.117705 7.065599 4.240954 2.789305 2.182488 3.510228 5.011320 5.051899 2.809724 4.754897 4.376134 1.111738 4.673068 3.982259 2.167001 3.489019 5.396829 4.663635 6.231232 5.917263 3.210028 2.486205 3.730105 5.984926 5.299068 6.069540 2.575872 2.719463 5.048941 5.642688 4.932185 4.866015 0.000000 4.014554 6.473567 9.403433 2.190815 3.550436 4.149232 4.492372 2.790864 2.800729 3.976451 3.558456 3.621733 5.611418 1.106422 5.599401 6.490791 6.473039 6.182885 7.665813 7.426656 8.089711 4.310893 3.802648 5.173228 2.494109 3.747665 2.541066 5.074702 3.939237 3.215220 4.386909 3.527687 4.634868 5.774804 0.000000 4.636209 5.367245 7.785261 2.217085 2.919619 2.869690 3.314269 3.491797 2.799108 3.581909 2.782597 3.964377 4.280823 1.102943 4.157521 4.913083 4.866736 4.856515 6.004013 6.002418 6.500276 3.880870 2.234321 4.231001 3.724071 3.844801 3.046117 4.608901 3.322655 2.220602 3.786511 4.042595 5.047268 4.520690 1.779457 0.000000 4.155943 5.695505 9.249392 2.225482 2.865635 3.488768 4.428727 2.725480 3.526216 2.718525 4.100711 2.702117 4.675991 1.104886 5.499985 5.641344 6.014800 6.415803 7.252362 7.593630 7.958997 3.858771 3.008895 5.122447 2.842247 4.358746 3.786764 3.795643 2.341615 3.848252 5.145859 2.432440 3.798577 4.536313 1.785187 1.778533 0.000000 7.239988 3.330080 5.107809 5.444147 4.331037 2.984383 3.709084 6.626122 5.890834 4.768279 4.996241 6.277020 2.155778 5.482846 3.242531 1.108843 2.154691 4.426025 2.837311 4.809510 4.152923 4.886097 2.747857 4.263883 7.478267 6.351688 6.798663 4.827287 4.396967 4.958252 5.734384 6.693719 6.967049 2.337311 6.517604 4.853085 5.509758 0.000000 7.364756 2.454972 5.004173 6.023863 4.701806 3.465153 3.867402 7.093736 6.272987 5.266315 5.390358 6.786409 2.148115 6.477972 3.362080 1.106179 2.168688 4.526347 2.742129 4.841882 4.102686 4.861773 3.777552 3.963332 8.079607 6.442846 7.294372 5.045171 5.225400 5.674900 5.932067 7.423342 7.272073 2.602368 7.521270 5.988735 6.616919 1.774599 0.000000 0.989660 5.909906 11.348174 3.312616 3.727008 5.201594 5.570230 2.026881 3.814577 3.769234 5.238921 2.703406 6.064336 4.509737 7.101846 7.514638 7.886971 7.965740 9.285291 9.355706 9.944352 3.281542 5.807655 5.289966 2.400170 3.336691 4.123144 4.105697 4.727016 5.926099 5.763862 3.479342 2.396810 6.143549 4.665670 5.448155 4.727527 8.020063 8.112159 0.000000 6.708981 5.332968 4.629222 5.156084 5.199656 4.225846 2.784001 6.587066 4.096925 6.683216 2.624665 7.449786 5.012009 5.498968 2.178083 4.757743 3.434931 1.094213 3.893461 2.154050 3.414989 5.312580 4.406405 3.190347 7.132966 4.432177 4.474374 7.240627 6.889746 2.695308 2.073762 8.084806 8.222238 6.039744 5.890237 4.812593 6.420249 5.336637 5.470155 7.690867 0.000000 4.441983 0.991155 7.558455 4.110552 2.669596 2.644552 3.205204 4.629463 4.471602 3.237001 4.415140 4.394805 2.028125 5.238803 4.052569 3.282294 4.047426 5.322547 5.299518 6.336190 6.318523 2.128356 3.657396 2.658336 5.733824 4.195774 5.572853 2.811132 3.912207 5.188196 5.008688 5.347192 4.549535 2.415329 6.193249 5.331366 5.435317 4.105326 3.414976 5.040827 5.735048 0.000000 9.114818 4.730281 2.590847 7.392357 6.433401 4.927553 4.755169 8.743086 7.304339 7.258398 5.997469 8.706137 4.214968 7.542120 3.458329 2.709270 2.184785 3.894930 1.095665 3.426195 2.158362 6.731176 4.881913 5.123779 9.593148 7.652132 8.138671 7.305800 7.061437 5.969161 6.284790 9.244208 9.376784 4.829904 8.443819 6.736265 7.848520 2.814042 2.609359 9.984986 4.988850 5.695773 0.000000 9.092579 6.658076 2.753494 7.423027 7.242495 5.972306 4.755673 8.910693 6.523546 8.616486 4.996217 9.600078 6.311969 7.578561 3.465482 5.461098 3.937007 2.180692 3.442844 1.098012 2.189024 7.411162 5.985414 5.140386 9.490631 6.871298 6.906737 9.061859 8.658697 4.847402 4.552420 10.188660 10.389773 7.309708 8.029555 6.710911 8.377895 5.883561 5.918815 10.073533 2.478669 7.321600 4.336629 0.000000 10.827293 7.384367 0.989129 9.067384 8.586605 7.129282 6.246004 10.566357 8.427718 9.773448 6.885179 10.986261 7.010287 9.140336 4.730589 5.748346 4.435511 3.936529 3.240923 2.539440 1.986089 8.810591 7.052103 6.618883 11.243839 8.788176 8.952947 10.058780 9.671061 6.699807 6.655137 11.540139 11.756200 7.873037 9.745868 8.199294 9.756351 5.976424 5.895578 11.790849 4.643636 8.238136 3.561234 2.390088 0.000000 C18H24O3 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 0 264.19079999999985 AuxInfo=1/0/N:14,20,18,10,12,11,9,19,16,17,21,15,7,5,13,8,6,4,3,2,1/CRV:2.3,3.3,8.3,10.3,11.3,12.3/rA:45OOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s2s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;s16;s1;s18;s2;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7204121 0.1735850 0.1549516 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= 15225 NPrTT= 76758 LenC2= 13658 LenP2D= 43984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.12D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 247 249 249 249 249 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -924.350378449711 -924.448496360660 -0.098117910949 -924.747992182090 -0.299495821430 -924.762283726117 -0.014291544027 -924.769435551571 -0.007151825454 -924.770631214712 -0.001195663141 -924.770697867965 -0.000066653253 -924.770705259634 -0.000007391669 -924.771170623511 -0.000465363877 -924.771171049339 -0.000000425828 -924.771171121503 -0.000000072164 -924.771171399582 -0.000000278079 -924.771171411990 -0.000000012408 -924.771171412840 -0.000000000850 -924.771171412954 -0.000000000113 -924.771171412998 -0.000000000045 -924.771171413 16 9.200847432608e+02 -5.701947569668e+03 2.084064296083e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567073402. IVT= 222376 IEndB= 222376 NGot= 2818572288 MDV= 2260185747 LenX= 2260185747 LenY= 2260118742 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 2818571576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864156. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 3.26D+02 1.04D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 8.93D+01 2.91D+00. 135 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 2.85D-01 4.31D-02. 135 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.08D-04 8.10D-04. 71 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.22D-08 8.39D-06. 4 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.03D-12 1.15D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.00D-15 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 617 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.284 -7.874 188.318 4.799 8.633 137.561 395.718 -7.957 347.559 17.649 23.515 254.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3904.800S Sat Sep 2 18:40:13 2017 -18.78247 -18.75834 -18.74924 -9.95527 -9.94798 -9.94294 -9.90689 -9.90421 -9.90023 -9.89737 -9.89655 -9.89634 -9.89610 -9.89565 -9.89470 -9.89447 -9.89120 -9.88752 -9.88574 -9.88402 -9.88065 -0.95878 -0.92560 -0.91661 -0.78357 -0.76977 -0.72735 -0.70849 -0.68640 -0.66910 -0.65428 -0.63740 -0.61935 -0.60524 -0.56315 -0.55448 -0.54492 -0.52296 -0.50656 -0.50017 -0.47389 -0.46505 -0.45178 -0.44530 -0.42991 -0.42187 -0.41914 -0.40851 -0.39423 -0.38127 -0.37819 -0.37123 -0.36838 -0.35574 -0.35295 -0.34625 -0.34035 -0.33583 -0.33501 -0.32955 -0.32226 -0.31668 -0.30730 -0.30451 -0.30161 -0.29304 -0.28301 -0.27807 -0.27469 -0.26999 -0.26327 -0.25978 -0.25259 -0.24363 -0.21677 -0.21051 -0.20688 -0.18114 -0.02890 -0.01154 0.03672 0.03928 0.04036 0.07450 0.08127 0.08890 0.09138 0.09655 0.10056 0.10523 0.11237 0.11865 0.12314 0.12800 0.13241 0.13863 0.14159 0.14621 0.14667 0.15267 0.15724 0.16181 0.16760 0.17469 0.17806 0.18446 0.18619 0.19385 0.19670 0.20012 0.20584 0.20958 0.21617 0.22511 0.23199 0.23319 0.24143 0.24654 0.25152 0.25624 0.26585 0.26911 0.27539 0.28317 0.28923 0.29488 0.30130 0.30436 0.31049 0.31837 0.32051 0.33148 0.33349 0.34765 0.35439 0.35507 0.36139 0.36611 0.37837 0.37968 0.38428 0.39587 0.39978 0.40702 0.40808 0.41441 0.41585 0.42564 0.42999 0.43633 0.44063 0.44672 0.45187 0.45988 0.46967 0.47354 0.47893 0.49856 0.50334 0.51322 0.52075 0.52897 0.53323 0.54155 0.55943 0.56452 0.57359 0.58364 0.59676 0.60470 0.62591 0.63025 0.63498 0.65003 0.66316 0.67592 0.68125 0.70779 0.71456 0.71956 0.72786 0.74371 0.76377 0.79679 0.81634 0.81712 0.84192 0.85726 0.88144 0.88280 0.90814 0.91119 0.92142 0.92859 0.93787 0.95814 0.96321 0.97576 0.98583 0.99514 1.00878 1.02228 1.02532 1.03881 1.04747 1.06065 1.07148 1.07878 1.08855 1.10615 1.10916 1.11105 1.13208 1.14548 1.15698 1.17092 1.18547 1.19537 1.22523 1.23502 1.24706 1.25965 1.26815 1.30596 1.31869 1.34566 1.37156 1.40132 1.44380 1.46466 1.48340 1.53476 1.63097 1.64726 1.74158 1.75326 1.78135 22.33631 22.48457 22.54822 22.57639 22.60172 22.61175 22.61792 22.63523 22.65608 22.68181 22.69917 22.71086 22.71805 22.73481 22.73876 22.76003 22.77559 22.81803 41.52728 41.53469 41.53642 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 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.468439 -0.447537 -0.439920 0.411673 -0.108376 -0.236176 -0.136172 -0.212531 -0.528140 -0.568682 -0.480352 -0.476383 -0.137671 -0.830924 0.248704 -0.584966 0.299573 -0.352662 -0.527279 -0.446029 0.285700 0.225941 0.237500 0.232954 0.222074 0.249501 0.196686 0.215255 0.237825 0.216148 0.190618 0.223876 0.210653 0.211287 0.218905 0.235544 0.228956 0.219575 0.250569 0.334469 0.225986 0.331492 0.253648 0.216067 0.351061 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 O C C C C C C C C C C C C C C C C C C -0.133970 -0.116045 -0.088858 0.411673 0.117564 0.001323 0.096782 0.009543 -0.081954 -0.115602 -0.073587 -0.041854 0.073616 -0.147519 0.248704 -0.114822 0.299573 -0.126677 -0.273631 -0.229962 0.285700 0.00000 -1.44611795e+00 -5.36988464e-01 6.31923498e-01 2.60284463e+02 -7.87435159e+00 1.88317684e+02 4.79916867e+00 8.63262447e+00 1.37561427e+02 -2.8023 0.0004 0.0005 0.0006 8.8637 13.4360 31.6907 60.3079 86.1529 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.5786 60.3028 86.1438 95.6598 112.8903 137.3864 169.9911 180.5158 189.6183 214.5935 240.5673 248.1871 258.8786 267.6192 288.0790 301.7330 305.5354 331.6455 337.1172 352.5195 391.6146 404.9906 419.4548 434.5726 448.3847 455.5951 477.0114 516.2186 518.1492 527.8182 563.3964 583.5132 619.6287 682.6521 701.9477 708.0705 752.2978 772.2277 775.8826 786.4314 810.5364 823.5161 847.4668 867.5652 876.9160 888.2072 907.2639 923.3505 928.2042 932.7510 939.1940 959.1800 982.3105 1004.2171 1022.1197 1028.3783 1030.7241 1053.3421 1075.7616 1089.9678 1100.1536 1116.2088 1121.8561 1136.3842 1147.8494 1159.2275 1165.4934 1174.5582 1181.6495 1189.3355 1199.6744 1211.9862 1215.5948 1230.4052 1239.8960 1252.0208 1256.2295 1263.1374 1273.1661 1281.6740 1292.4151 1293.8465 1304.7248 1312.0866 1326.1493 1336.4855 1338.0876 1347.2982 1357.1577 1360.6310 1366.7165 1382.5281 1391.0508 1394.2136 1437.3758 1446.0109 1455.3763 1464.3130 1475.9168 1476.5798 1487.8103 1494.8572 1497.2101 1589.2112 1632.0927 2931.5140 2934.4151 2944.5471 2966.4378 2972.0547 2974.9630 2980.3048 2981.0638 2987.0772 2989.6589 3005.8056 3030.0869 3036.9385 3041.5006 3054.6545 3063.3747 3068.3106 3083.8458 3110.5383 3141.1750 3153.0783 3551.6773 3570.6895 3583.2083 4.3765 4.3332 4.3253 4.1138 1.9012 4.2355 1.3681 3.3091 4.1620 3.3358 2.5506 2.9925 1.5073 2.3093 1.1237 4.4650 2.6906 2.9439 1.1261 2.9627 2.4633 3.5023 3.5564 2.8918 3.0821 3.6497 3.3980 4.7488 2.8338 4.0979 3.1444 4.0685 3.9132 2.5657 4.8439 3.9137 3.8791 2.0383 3.2158 1.7996 2.3260 2.4232 2.0770 2.2359 2.0537 1.8197 2.7221 1.6108 1.9421 1.8694 2.3126 2.2341 2.1584 2.2514 2.5070 1.9585 2.4930 2.5414 2.4969 1.7389 2.0681 2.0793 1.7856 1.4576 1.5467 1.5537 1.5068 1.4404 1.4178 1.3276 1.8192 1.2070 1.4752 1.2819 1.5524 1.5132 2.6455 1.6336 1.4862 1.3355 1.3214 1.4242 1.5103 1.4456 1.4085 1.6023 1.3712 1.5565 1.5221 1.4231 1.5135 2.8935 1.2786 1.9405 1.2652 2.4661 1.0756 1.0781 1.0888 1.0792 1.0800 1.2513 1.9796 7.2783 6.4710 1.0805 1.0786 1.0817 1.0836 1.0760 1.0630 1.0440 1.0682 1.0598 1.0608 1.0654 1.0998 1.0964 1.1015 1.0991 1.1019 1.0995 1.0976 1.0892 1.0916 1.0933 1.0656 1.0663 1.0660 0.0026 0.0093 0.0189 0.0222 0.0143 0.0471 0.0233 0.0635 0.0882 0.0905 0.0870 0.1086 0.0595 0.0974 0.0549 0.2395 0.1480 0.1908 0.0754 0.2169 0.2226 0.3385 0.3687 0.3218 0.3651 0.4463 0.4555 0.7456 0.4483 0.6726 0.5881 0.8162 0.8852 0.7045 1.4062 1.1561 1.2935 0.7162 1.1406 0.6558 0.9003 0.9683 0.8789 0.9915 0.9305 0.8458 1.3201 0.8091 0.9859 0.9583 1.2019 1.2110 1.2271 1.3377 1.5431 1.2203 1.5605 1.6614 1.7025 1.2172 1.4748 1.5263 1.3241 1.1090 1.2006 1.2301 1.2059 1.1708 1.1664 1.1064 1.5426 1.0446 1.2843 1.1434 1.4061 1.3975 2.4598 1.5357 1.4194 1.2926 1.3004 1.4047 1.5148 1.4663 1.4595 1.6863 1.4466 1.6646 1.6518 1.5522 1.6657 3.2585 1.4577 2.2224 1.5401 3.0382 1.3423 1.3620 1.3974 1.3863 1.4086 1.6474 2.6146 10.8304 10.1557 5.4709 5.4721 5.5255 5.6180 5.5998 5.5433 5.4637 5.5928 5.5716 5.5862 5.6712 5.9493 5.9578 6.0036 6.0427 6.0922 6.0990 6.1499 6.2093 6.3457 6.4040 7.9196 8.0099 8.0637 0.6367 0.5864 0.4031 0.1700 0.2060 2.1628 0.7911 5.0593 2.5654 4.1800 6.5662 3.1362 84.5688 21.8974 148.3123 13.0031 11.4810 0.5766 138.4793 22.4653 0.2183 3.1725 0.5102 3.7803 3.8012 2.5368 11.9830 2.7084 5.6463 1.2687 10.7076 4.8582 8.5053 2.4509 4.1606 2.0982 16.1965 3.7701 6.9382 28.0445 14.4504 2.9853 29.0533 1.2438 11.8150 16.1131 24.4019 9.6075 7.1502 2.7426 10.8866 19.5651 5.3878 4.8465 59.5285 10.5250 6.1585 32.5052 6.2537 9.2577 25.8985 20.0934 14.9173 45.7184 73.4083 2.4157 50.7737 41.9642 8.4464 29.5761 14.0631 6.2727 16.0957 10.3178 12.5412 7.1067 32.8267 5.9167 21.5310 13.8134 5.0274 1.4542 2.9091 20.5511 1.3791 3.6726 4.3857 0.4655 1.8043 7.4472 5.9495 21.6077 25.2640 1.9613 10.4513 5.5109 6.9763 5.0588 9.6277 11.2183 8.3200 42.0683 62.7735 29.5304 48.5565 2.4549 15.1405 42.6888 34.4586 13.2667 24.1908 6.0528 66.3029 84.5105 47.1868 62.6201 32.7741 11.9940 6.1696 25.3303 70.0187 34.0470 33.9750 22.3084 11.0504 14.5153 1.5174 2.1659 35.8473 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 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