Gaussian 09 GINC-KIMIK2077 CBGUSER 000180229 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.19019999999983 0 1 AuxInfo=1/0/N:22,15,16,14,13,18,12,11,21,19,20,17,9,10,7,8,6,5,4,3,2,1/E:(2,3)/CRV:6.3,9.3,10.3,11.3,12.3,19.1/rA:46OOOO1CCCCCCCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1s5;s5;s6;s2s7s9;s6;s8;s11s12;s6;s8;s8;s9;s17;s3s17;s2s4;s3s18;s20;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1331.inp" -scrdir="/scratch/" chk=000180229.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 000180229 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 16 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 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 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 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 22 22 22 5 7 10 20 19 21 20 6 7 8 9 11 14 10 23 12 15 16 10 17 24 25 13 26 27 13 28 29 30 31 32 33 34 35 36 37 38 39 40 18 19 21 41 42 22 43 44 45 46 1.4769 1.4619 1.4558 1.3778 1.3984 1.3971 1.2105 1.5544 1.5157 1.529 1.5778 1.5369 1.5305 1.5316 1.0806 1.555 1.5341 1.5406 1.5556 1.4826 1.1262 1.1106 1.5373 1.1088 1.1049 1.5349 1.105 1.1097 1.1073 1.1074 1.0981 1.1002 1.0949 1.095 1.1 1.0955 1.0941 1.0936 1.1004 1.4507 1.3745 1.3682 1.0717 1.0723 1.4866 1.0663 1.1033 1.1013 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 19 1 1 6 6 7 5 5 5 9 9 11 1 1 5 5 10 5 5 5 12 12 15 6 6 6 10 10 17 2 2 2 7 7 9 6 6 6 13 13 26 8 8 8 13 13 28 11 11 11 12 12 30 6 6 6 32 32 33 8 8 8 35 35 36 8 8 8 38 38 39 9 9 18 17 17 21 3 3 17 2 2 4 3 3 18 20 20 20 44 44 45 2 3 5 5 5 5 5 6 6 6 6 6 6 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 20 21 6 8 7 8 8 9 11 14 11 14 14 10 23 10 23 23 12 15 16 15 16 16 10 17 24 17 24 24 7 9 25 9 25 25 13 26 27 26 27 27 13 28 29 28 29 29 12 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 18 19 19 21 41 41 17 42 42 4 22 22 18 43 43 44 45 46 45 46 46 118.3198 106.0217 111.3893 112.6964 108.201 119.6893 129.4116 103.002 107.4384 111.6222 113.6482 109.2792 111.557 110.9946 115.6432 107.6057 127.3832 120.2306 106.2602 111.5924 109.9173 111.6549 108.8857 108.4891 103.7289 114.8672 108.2228 114.5861 106.7439 108.2443 107.2876 108.5895 109.7492 104.8054 112.1999 113.8871 110.63 109.5238 110.4404 109.6093 110.2039 106.3375 114.2955 109.3285 108.3373 109.6494 108.8542 106.0422 112.7088 109.8276 109.2423 109.9654 109.1087 105.7449 110.9055 111.841 112.0133 107.1232 107.1538 107.5425 111.5497 111.8171 111.1032 107.5215 107.4689 107.1453 111.7424 111.585 110.9635 107.5595 106.9662 107.8006 124.4114 129.2269 106.3454 106.7946 124.9679 128.2365 110.3882 113.2489 136.3448 121.822 108.7978 129.3798 110.4495 113.2419 136.3085 112.3435 110.9107 110.6511 107.9803 107.5365 107.2084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 10 10 21 21 19 19 1 1 1 7 7 7 8 8 8 6 6 8 8 1 1 1 6 6 6 7 7 7 5 5 5 11 11 11 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 9 9 9 11 11 11 1 1 1 5 5 5 23 23 23 5 5 5 15 15 15 16 16 16 5 5 5 12 12 12 16 16 16 5 5 5 12 12 12 15 15 15 6 6 6 17 17 17 24 24 24 6 6 10 10 24 24 6 6 6 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 19 19 9 9 18 18 17 17 41 41 2 2 2 4 4 4 2 2 2 2 2 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 10 10 10 20 20 19 19 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 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 21 21 21 21 22 22 22 22 22 22 7 9 25 4 22 17 42 18 43 9 11 14 9 11 14 9 11 14 10 23 10 23 12 15 16 12 15 16 12 15 16 10 17 24 10 17 24 10 17 24 13 26 27 13 26 27 13 26 27 32 33 34 32 33 34 32 33 34 2 9 25 2 9 25 2 9 25 13 28 29 13 28 29 13 28 29 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 2 7 25 2 7 25 2 7 25 18 19 18 19 18 19 12 30 31 12 30 31 12 30 31 11 30 31 11 30 31 11 30 31 21 41 21 41 3 42 3 42 3 43 3 43 44 45 46 44 45 46 -136.3832 110.8467 -14.2302 1.2063 -179.0088 -0.1236 178.5885 -0.0376 -179.9548 -41.3888 78.8787 -158.5202 21.0644 141.3319 -96.067 -175.8416 -55.5741 67.027 0.0282 155.155 -160.8861 -5.7594 -82.5297 155.5435 35.1351 51.3785 -70.5483 169.0434 -149.5719 88.5013 -31.9071 -33.7827 -159.6068 79.3374 -149.6871 84.4887 -36.5671 84.9953 -40.8289 -161.8847 53.9834 -66.9451 176.2685 167.2487 46.3202 -70.4661 -68.658 170.4134 53.6271 176.5019 -63.9836 56.8335 63.2334 -177.2521 -56.4349 -63.2862 56.2283 177.0455 -73.634 41.681 165.7533 -136.9157 -21.6007 102.4716 65.8411 -178.8439 -54.7717 -48.6304 -171.9503 72.9135 73.2567 -50.0633 -165.1995 -166.9784 69.7017 -45.4346 -53.867 66.5809 -173.7585 -172.6266 -52.1787 67.4819 67.375 -172.1771 -52.5165 70.5792 -168.9515 -48.7102 -173.399 -52.9298 67.3115 -51.6885 68.7808 -170.9779 148.8079 34.4026 -88.5866 -85.1892 160.4055 37.4164 34.6243 -79.781 157.2298 -64.9176 116.7593 175.1004 -3.2227 56.1264 -122.1966 -57.3467 65.6346 -178.8098 63.531 -173.4877 -57.9321 -179.7701 -56.7888 58.7667 55.3656 -67.5387 176.9046 178.5122 55.6078 -59.9488 -65.8933 171.2024 55.6457 -178.8889 0.7688 -0.2425 179.4151 178.7843 0.4986 0.226 -178.0597 0.1731 -179.937 -179.4698 0.4201 -4.1427 -125.0947 116.0593 175.6209 54.669 -64.177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14731 LenP2D= 47303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 9.15D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00119 0.00236 0.00271 0.00486 0.00527 0.00629 0.00718 0.00903 0.01065 0.01509 0.01818 0.01901 0.01980 0.02080 0.02334 0.02339 0.02546 0.02914 0.03463 0.03880 0.03974 0.04439 0.04505 0.04686 0.04723 0.04745 0.04763 0.04870 0.05019 0.05182 0.05260 0.05326 0.05387 0.05459 0.05599 0.05618 0.05661 0.05774 0.06005 0.06104 0.06232 0.06632 0.06744 0.07244 0.07444 0.07664 0.08014 0.08375 0.08608 0.08753 0.10756 0.11734 0.12058 0.12561 0.13560 0.14372 0.14739 0.15336 0.15620 0.15827 0.15895 0.15940 0.15984 0.15992 0.15998 0.16004 0.16017 0.16076 0.16107 0.16186 0.16285 0.16364 0.16609 0.17310 0.19137 0.20739 0.22193 0.22847 0.23190 0.23597 0.24062 0.25046 0.25373 0.25527 0.25974 0.26422 0.27150 0.27344 0.28076 0.28339 0.28505 0.29126 0.29504 0.30229 0.30475 0.30988 0.31648 0.32491 0.32638 0.32683 0.32738 0.32870 0.32921 0.33138 0.33178 0.33201 0.33348 0.33525 0.33645 0.33833 0.34057 0.34132 0.34179 0.34248 0.34293 0.34387 0.34592 0.35283 0.35379 0.36034 0.36789 0.37009 0.37480 0.38994 0.39535 0.42646 0.44027 0.48264 0.49721 0.51664 0.92594 RFO step: Lambda=-9.38652222D-09. 1 2 0.00058158 0.00000066 0.00000063 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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0.00062 0.00058 0.00061 0.00062 0.00058 0.00036 0.00035 0.00034 0.00038 0.00037 0.00037 0.00037 0.00036 0.00036 0.00001 0.00005 0.00000 0.00007 0.00010 0.00005 0.00003 0.00007 0.00002 -0.00011 -0.00011 -0.00016 -0.00016 -0.00012 -0.00012 0.00015 0.00021 0.00018 0.00016 0.00023 0.00019 0.00014 0.00021 0.00018 -0.00015 -0.00021 -0.00020 -0.00018 -0.00025 -0.00023 -0.00017 -0.00024 -0.00022 0.00004 0.00006 0.00004 0.00006 -0.00013 0.00007 -0.00013 0.00007 0.00006 0.00000 0.00004 -0.00002 0.00244 0.00246 0.00271 0.00220 0.00222 0.00247 2.90833 2.85589 2.81364 2.64746 2.66277 2.65739 2.36894 2.94257 2.83338 2.90785 3.01322 2.93099 2.93452 2.87110 2.06695 2.96408 2.93954 2.93341 2.93670 2.84523 2.09030 2.09104 2.93541 2.09475 2.09246 2.93137 2.09396 2.09467 2.09339 2.09227 2.08583 2.07986 2.08964 2.08989 2.07996 2.08958 2.09141 2.08982 2.08206 2.75201 2.62204 2.61058 2.05777 2.05443 2.85557 2.05221 2.08188 2.07820 2.08865 2.05250 1.85713 1.91961 1.95662 1.89068 2.11136 2.23636 1.77447 1.88118 1.96364 1.99285 1.90501 1.94152 1.93368 2.01301 1.89010 2.18384 2.11073 1.83318 1.97615 1.93721 1.94339 1.90151 1.87220 1.79993 2.03446 1.85639 2.01260 1.84570 1.89979 1.92588 1.93172 1.88463 1.81278 1.93503 1.97381 1.94001 1.89695 1.92556 1.90206 1.91985 1.87804 2.00175 1.89655 1.88016 1.91471 1.89794 1.86796 1.96766 1.91922 1.90440 1.92048 1.89983 1.84824 1.90702 1.96049 1.95883 1.87534 1.87723 1.88128 1.94159 1.97975 1.89939 1.88610 1.87897 1.87436 1.94397 1.90889 1.93955 1.87663 1.89094 1.90236 2.18681 2.24618 1.85018 1.87621 2.20388 2.20297 1.92570 2.01746 2.33923 2.15597 1.92375 2.20334 1.91555 2.01913 2.34849 1.93270 1.91636 1.90695 1.93115 1.87649 1.89936 -2.23572 2.05078 -0.11832 0.02071 -3.10445 0.00150 3.10639 -0.00306 -3.13852 -0.73395 1.36683 -2.76945 0.37443 2.47521 -1.66107 -3.05978 -0.95900 1.18790 0.02330 2.70155 -2.79843 -0.12018 -1.40018 2.75900 0.65222 0.91028 -1.21372 2.96268 -2.58688 1.57230 -0.53448 -0.62319 -2.84689 1.31479 -2.64360 1.41589 -0.70562 1.45456 -0.76914 -2.89065 0.89921 -1.19406 3.03383 2.85644 0.76316 -1.29213 -1.26116 2.92875 0.87346 2.86200 -1.34183 0.78132 0.90609 2.98545 -1.17459 -1.30847 0.77089 2.89403 -1.35079 0.72004 2.84523 -2.49663 -0.42580 1.69939 1.08523 -3.12712 -1.00194 -0.86444 -3.01402 1.25118 1.28081 -0.86878 -2.88676 -2.94095 1.19265 -0.82533 -0.89646 1.23424 -2.96380 -2.95742 -0.82672 1.25843 1.24677 -2.90571 -0.82057 1.22858 -2.98270 -0.88161 -3.04431 -0.97240 1.12869 -0.93857 1.13334 -3.04875 2.71722 0.65041 -1.44875 -1.32856 2.88781 0.78866 0.77133 -1.29548 2.88855 -1.27090 1.87778 2.89765 -0.23685 0.82759 -2.30691 -0.96511 1.18500 -3.07813 1.12513 -3.00794 -0.98789 -3.10303 -0.95291 1.06713 0.96941 -1.18000 3.08504 3.10922 0.95981 -1.05833 -1.13643 2.99734 0.97920 -3.13823 -0.01247 -0.00240 3.12336 3.13609 0.04055 0.00052 -3.09502 0.00340 3.13724 -3.12237 0.01147 -0.71632 -2.85400 1.34735 2.44225 0.30457 -1.77727 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.004602 0.000582 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.541900e-08 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 22 22 22 5 7 10 20 19 21 20 6 7 8 9 11 14 10 23 12 15 16 10 17 24 25 13 26 27 13 28 29 30 31 32 33 34 35 36 37 38 39 40 18 19 21 41 42 22 43 44 45 46 1.539 1.5113 1.4889 1.401 1.4091 1.4062 1.2536 1.5572 1.4994 1.5388 1.5946 1.551 1.5529 1.5193 1.0938 1.5685 1.5555 1.5523 1.554 1.5056 1.1061 1.1065 1.5533 1.1085 1.1073 1.5512 1.1081 1.1085 1.1078 1.1072 1.1038 1.1006 1.1058 1.1059 1.1007 1.1058 1.1067 1.1059 1.1018 1.4563 1.3875 1.3815 1.0889 1.0872 1.5111 1.086 1.1017 1.0997 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 19 1 1 6 6 7 5 5 5 9 9 11 1 1 5 5 10 5 5 5 12 12 15 6 6 6 10 10 17 2 2 2 7 7 9 6 6 6 13 13 26 8 8 8 13 13 28 11 11 11 12 12 30 6 6 6 32 32 33 8 8 8 35 35 36 8 8 8 38 38 39 9 9 18 17 17 21 3 3 17 2 2 4 3 3 18 20 20 20 44 44 45 2 3 5 5 5 5 5 6 6 6 6 6 6 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 20 21 6 8 7 8 8 9 11 14 11 14 14 10 23 10 23 23 12 15 16 15 16 16 10 17 24 17 24 24 7 9 25 9 25 25 13 26 27 26 27 27 13 28 29 28 29 29 12 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 18 19 19 21 41 41 17 42 42 4 22 22 18 43 43 44 45 46 45 46 46 117.6047 106.4061 109.986 112.1047 108.3282 120.9717 128.1347 101.6682 107.7849 112.5088 114.1825 109.1478 111.242 110.7908 115.3363 108.2958 125.1242 120.9364 105.033 113.2275 110.9922 111.3489 108.9485 107.2686 103.1301 116.5651 106.3628 115.309 105.7537 108.8519 110.3455 110.6805 107.9839 103.8652 110.8686 113.0865 111.1521 108.6874 110.3272 108.9807 110.0 107.6042 114.6911 108.6658 107.7253 109.7054 108.7429 107.0258 112.7359 109.9622 109.1171 110.0344 108.8536 105.8967 109.2626 112.3296 112.2314 107.4487 107.5581 107.7902 111.2422 113.4336 108.8255 108.0652 107.6581 107.394 111.3826 109.3723 111.1287 107.5224 108.3409 108.9966 125.2945 128.6967 106.0079 107.4993 126.2685 126.2253 110.3342 115.5913 134.0295 123.528 110.2166 126.2476 109.7522 115.6864 134.5601 110.7322 109.8012 109.2615 110.6484 107.5034 108.8353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 10 10 21 21 19 19 1 1 1 7 7 7 8 8 8 6 6 8 8 1 1 1 6 6 6 7 7 7 5 5 5 11 11 11 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 9 9 9 11 11 11 1 1 1 5 5 5 23 23 23 5 5 5 15 15 15 16 16 16 5 5 5 12 12 12 16 16 16 5 5 5 12 12 12 15 15 15 6 6 6 17 17 17 24 24 24 6 6 10 10 24 24 6 6 6 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 19 19 9 9 18 18 17 17 41 41 2 2 2 4 4 2 2 2 2 2 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 10 10 10 20 20 19 19 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 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 21 21 21 21 22 22 22 22 22 7 9 25 4 22 17 42 18 43 9 11 14 9 11 14 9 11 14 10 23 10 23 12 15 16 12 15 16 12 15 16 10 17 24 10 17 24 10 17 24 13 26 27 13 26 27 13 26 27 32 33 34 32 33 34 32 33 34 2 9 25 2 9 25 2 9 25 13 28 29 13 28 29 13 28 29 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 2 7 25 2 7 25 2 7 25 18 19 18 19 18 19 12 30 31 12 30 31 12 30 31 11 30 31 11 30 31 11 30 31 21 41 21 41 3 42 3 42 3 43 3 43 44 45 46 44 45 -128.0842 117.5123 -6.7644 1.1518 -177.8938 0.0764 177.9823 -0.1675 -179.819 -42.0518 78.3144 -158.6751 21.4534 141.8196 -95.1699 -175.3097 -54.9435 68.067 1.3323 154.7881 -160.3432 -6.8874 -80.227 158.0741 37.3654 52.151 -69.5479 169.7434 -148.2188 90.0823 -30.6264 -35.7047 -163.1079 75.337 -151.4661 81.1307 -40.4245 83.3406 -44.0626 -165.6177 51.5249 -68.4105 173.8291 163.6648 43.7294 -74.031 -72.2571 167.8074 50.0471 164.0087 -76.8529 44.7955 51.9457 171.0841 -67.2675 -74.9394 44.199 165.8473 -77.3943 41.2576 163.0164 -143.0451 -24.3932 97.3656 62.1775 -179.1706 -57.4118 -49.5313 -172.695 71.6827 73.3854 -49.7783 -165.4007 -168.504 68.3323 -47.29 -51.3965 70.6832 -169.8449 -169.4825 -47.4028 72.0691 71.3998 -166.5205 -47.0486 70.3718 -170.9159 -50.5319 -174.4479 -55.7357 64.6484 -53.7975 64.9148 -174.7011 155.6843 37.2629 -83.007 -76.1247 165.4538 45.184 44.1922 -74.2293 165.5009 -72.811 107.5957 166.0319 -13.5615 47.4238 -132.1695 -55.305 67.8837 -176.3743 64.456 -172.3553 -56.6133 -177.7986 -54.6099 61.1321 55.5516 -67.5969 176.7709 178.1558 55.0073 -60.6249 -65.1029 171.7486 56.1164 -179.8095 -0.7177 -0.1397 178.9521 179.6922 2.3193 0.0374 -177.3354 0.1915 179.7508 -178.9008 0.6585 -41.1819 -163.6632 77.0423 139.8046 17.3232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19019999999983 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3.561886 2.921977 4.690514 3.781224 1.103774 4.313197 5.816050 2.523499 3.065333 2.978892 5.490952 3.683262 6.860507 5.029084 3.650864 3.385555 3.821698 2.679943 5.472137 5.351077 3.480075 4.615363 0.000000 4.449000 5.605474 5.430344 6.231544 3.004984 2.218442 4.068984 3.226661 3.543445 4.142549 2.726172 3.508385 2.794156 1.100614 2.817197 4.735593 3.982421 4.568402 4.609999 6.427913 5.381953 7.838024 4.807047 4.339982 4.057296 3.796747 2.864374 4.057508 4.416625 2.176657 3.741440 1.777134 0.000000 4.075659 4.367847 4.677417 4.593090 2.760198 2.221165 3.147668 3.504490 2.889043 2.922779 3.524807 4.379278 4.051931 1.105792 3.178353 4.749442 3.322876 4.382366 3.589645 4.955852 5.051637 6.436395 3.762482 3.915033 2.490546 4.366185 3.812142 5.097495 5.113640 3.756264 5.103654 1.782555 1.782645 0.000000 4.091623 5.623026 7.480552 6.242023 2.795112 3.618597 3.369177 2.211180 4.724764 4.304559 4.550203 3.541864 4.177400 3.320290 1.105922 2.850793 5.773329 6.847385 6.268768 6.407553 7.759187 7.765944 3.354647 5.384049 4.168256 5.237469 5.302840 3.793595 4.361114 3.920359 5.212634 4.380489 3.125177 2.887621 0.000000 4.444105 6.292963 7.243857 7.085258 2.972420 3.205871 4.132137 2.234481 4.681981 4.850094 3.631615 2.780722 2.929494 2.725862 1.100660 3.485811 5.560081 6.314915 6.236162 7.210684 7.257726 8.594083 4.525567 5.311199 4.837329 4.519087 4.202357 2.910893 3.844177 2.345670 3.882187 3.698084 2.003950 2.855561 1.785904 0.000000 4.674769 6.914332 8.735904 7.864940 3.514961 4.378688 4.491264 2.180014 5.752849 5.621343 4.757438 2.907790 3.816690 4.293049 1.105760 2.609649 6.882988 7.743632 7.601726 7.881768 8.782989 9.164857 4.536018 6.207629 5.711065 5.390701 5.551350 2.627978 3.789369 3.542581 4.623969 5.347407 3.741824 4.246201 1.785401 1.778151 0.000000 3.203869 5.340440 8.634511 6.584028 2.901132 4.415618 3.014769 2.210684 5.172655 4.496597 5.149848 3.518954 4.811227 4.983977 2.702726 1.106728 6.584008 7.694391 7.297550 6.320295 8.813470 7.339954 2.546480 5.369281 4.825762 5.324103 6.190397 3.806780 3.706221 5.118856 5.666063 6.055468 5.055143 4.725559 2.608085 3.780478 2.826595 0.000000 3.842737 6.592259 9.476246 8.065492 3.495014 4.838310 4.204418 2.184354 5.914353 5.657305 5.051017 2.728335 4.242102 5.472840 2.765753 1.105888 7.325348 8.199274 8.241832 7.732699 9.421241 8.736244 4.073122 5.973712 6.113480 5.193971 6.089822 2.568032 2.870826 4.589677 4.848165 6.543530 5.253516 5.518047 3.285097 3.709997 2.416321 1.784608 0.000000 2.391886 5.209720 8.601077 6.981141 2.737983 4.189186 3.089033 2.203740 4.869778 4.545231 4.500365 2.827886 4.205098 5.226574 3.480892 1.101779 6.365445 7.268743 7.339158 6.432301 8.531338 7.267898 3.023671 4.706352 5.233357 4.338487 5.607020 3.280724 2.478709 4.866077 4.837121 6.211823 5.349603 5.304409 3.824043 4.376787 3.671960 1.790576 1.797259 0.000000 5.052506 4.979698 3.331540 6.081931 4.907800 3.535917 5.338545 6.066966 2.991082 4.480257 3.238458 5.795482 4.696534 4.100463 6.791980 7.285765 2.276580 1.088926 3.325202 5.757575 2.207295 6.551130 6.415982 2.904810 4.958903 3.187673 2.607313 6.767581 5.846453 5.075788 4.956352 3.521427 4.747816 4.902028 7.104638 6.397902 7.771249 7.794975 8.082295 7.151652 0.000000 5.396710 3.364478 2.119146 2.482634 4.992228 4.165450 4.458004 6.372945 3.109673 3.022051 5.368743 7.141353 6.632861 3.908047 6.571215 7.345392 2.281222 3.351441 1.087157 3.073755 3.256434 4.280278 5.074409 3.934467 2.449594 5.725216 5.316022 8.109828 7.478966 6.670703 7.496329 3.471233 4.950041 3.598161 6.163346 6.400542 7.666459 7.213788 8.349525 7.474789 4.388614 0.000000 7.324960 6.230563 2.116774 6.371949 7.017392 5.575977 7.167598 8.264819 4.795703 5.917393 5.697178 8.240350 7.079969 5.506033 8.666870 9.544536 3.367569 2.278831 3.256671 6.420555 1.085980 7.124651 8.142158 5.070914 5.956634 5.888105 4.933232 9.176194 8.458006 7.159357 7.427562 4.537013 6.210207 6.016833 8.747789 8.139098 9.714588 9.858902 10.399914 9.533105 2.788936 4.180618 0.000000 5.065643 2.537796 6.444601 3.264493 5.979708 6.274404 4.634162 7.298326 4.955792 3.996196 7.311715 8.187023 8.459962 7.125816 8.203909 7.287726 5.417466 6.449223 5.444832 2.162367 6.974522 1.101704 4.617458 4.742491 4.391586 6.940138 7.847972 9.196155 7.901556 9.057867 9.215234 7.340350 8.135445 6.818883 7.792522 8.689887 9.073060 6.996673 8.362754 6.799560 6.951274 5.133639 7.863322 0.000000 6.307905 3.319047 6.092659 2.642970 6.902666 6.986325 5.546421 8.276994 5.600900 4.597212 8.182245 9.277315 9.401902 7.506995 8.933801 8.429147 5.679595 6.731808 5.251591 2.149108 6.920772 1.099716 5.519107 5.671962 4.581747 7.991232 8.571854 10.288496 9.161091 9.840540 10.233282 7.559730 8.567411 7.048938 8.373446 9.310521 9.865584 8.024456 9.522378 8.119086 7.452739 4.683374 7.737145 1.810414 0.000000 5.669845 2.787608 5.209075 3.065390 6.398435 6.251230 5.248304 7.872362 4.718280 4.155508 7.210854 8.610991 8.561821 6.977377 8.720224 8.184231 4.678820 5.487029 4.500881 2.146379 5.749567 1.105271 5.536998 4.555695 4.450391 6.879025 7.505026 9.684901 8.396481 9.102550 9.267224 6.919852 8.055895 6.778847 8.362065 9.000086 9.700297 8.013635 9.282329 7.764012 6.084528 4.298139 6.516425 1.779843 1.793274 0.000000 0.4170824 0.2229889 0.1674562 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= 263 263 263 263 263 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14678 LenP2D= 46930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 9.15D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 260 260 260 261 261 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -999.401745444280 -999.450194251828 -0.048448807549 -999.722023634979 -0.271829383150 -998.648650401617 1.073373233362 -999.725581293427 -1.076930891810 -999.845153948334 -0.119572654908 -999.847253737828 -0.002099789494 -999.847498065135 -0.000244327307 -999.847542516789 -0.000044451654 -999.847552304002 -0.000009787214 -999.847843482074 -0.000291178072 -999.847847684663 -0.000004202589 -999.847846573243 0.000001111419 -999.847847904986 -0.000001331743 -999.847847941817 -0.000000036830 -999.847847942625 -0.000000000808 -999.847847942826 -0.000000000201 -999.847847942870 -0.000000000044 -999.847847942911 -0.000000000041 -999.847847943 19 9.960300371739e+02 -6.303654612097e+03 2.322198877907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 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. -8.20786075e-01 2.41558418e-01 -2.11872619e-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 8 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 0.001846969 -0.005552449 -0.037708897 -0.007684333 -0.004004823 -0.014361299 0.003132828 0.002414576 0.000898333 0.030658573 0.007914655 0.059109142 0.002695419 0.004265994 0.012636586 -0.000427756 -0.004690657 -0.005661950 0.010225481 0.013722600 0.016061054 -0.002747718 -0.006609617 0.000740642 -0.009826483 -0.007429982 -0.007044697 -0.012088148 0.003192341 -0.000629352 0.002402262 0.003476489 -0.004804808 -0.003150316 -0.001147963 -0.005535415 -0.002410006 0.009415872 -0.001603953 -0.002353850 0.008189231 0.005467686 -0.001246749 0.007963172 0.004719517 0.001127551 -0.003947406 -0.006151984 0.002608612 0.002797660 -0.003848606 -0.001091766 -0.007078643 0.003288173 0.005024348 0.000627444 0.005614455 -0.020197579 -0.011005781 -0.043714672 0.006290613 0.001709079 0.003329064 0.008978001 -0.013659422 -0.013866963 -0.004236299 -0.006395744 0.005486989 -0.003077052 -0.000441287 0.011595289 -0.001915707 0.000811048 -0.002950998 -0.000803355 -0.001536639 0.000328178 -0.000085546 0.001823633 0.001112959 -0.001797645 -0.000221029 0.001796468 0.001005042 -0.000495245 0.000437412 -0.000187861 0.000861551 -0.000360197 -0.000395851 0.000074580 0.000170569 0.003530723 0.001893652 -0.001620088 0.005944465 0.001636444 -0.000060934 0.001258363 -0.004768497 0.005087808 0.003096478 -0.004865511 0.004072215 -0.005539538 -0.001610931 0.002550977 -0.007231381 -0.000635008 -0.000875687 0.001242565 -0.005039984 0.006778522 -0.007217619 0.004090353 0.001715571 0.000331047 0.000509672 -0.001610405 -0.003666558 0.007522290 -0.008381607 -0.001914961 -0.010055966 0.004130046 0.006665222 0.013579231 -0.004305244 -0.000732821 0.002459240 0.003536856 0.001703927 -0.000648161 0.002678542 0.002258411 0.000889937 0.001754703 0.059109142 0.009396734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -999.865030645524 -999.865044504576 -0.000013859053 -999.865044450700 0.000000053876 -999.865044520167 -0.000000069467 -999.865044523905 -0.000000003737 -999.865044525338 -0.000000001434 -999.865044525420 -0.000000000082 -999.865044525411 0.000000000009 -999.865044525 8 9.950299649349e+02 -6.252388259365e+03 2.297196616514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823897 -18.806974 -18.767473 -18.764280 -10.034455 -9.966315 -9.958619 -9.956081 -9.949971 -9.941723 -9.925802 -9.923971 -9.916341 -9.913124 -9.908682 -9.904806 -9.896404 -9.894876 -9.893606 -9.888365 -9.886468 -9.879504 -1.010484 -1.009471 -0.963915 -0.932469 -0.777056 -0.754425 -0.723832 -0.710830 -0.687812 -0.675149 -0.663754 -0.623139 -0.616009 -0.611880 -0.606446 -0.561735 -0.539984 -0.529715 -0.523377 -0.505938 -0.495137 -0.468846 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22.686181 22.716319 22.735564 22.748073 22.772792 41.492289 41.525575 41.532205 41.557773 29.116219 29.115375 29.117208 29.117137 15.958169 15.957027 15.955447 15.954781 15.956387 15.954862 15.957996 15.959132 15.955859 15.954004 15.954757 15.954271 15.958041 15.956845 15.957419 15.955927 15.955123 15.955851 2.491262 2.480572 2.215892 2.811656 1.516175 1.411236 1.725195 1.517008 1.499005 1.750979 1.547686 1.526877 1.474953 1.523321 1.469935 1.723704 1.498893 1.388081 1.543656 1.467713 1.561720 1.324861 1.443175 1.455735 1.264949 1.481310 1.186676 1.372211 1.497876 1.357411 1.351463 1.316642 1.407192 1.208359 1.096523 1.279186 1.290545 1.315102 1.473868 1.160978 1.390444 1.125597 1.500396 1.528188 1.481301 1.745352 1.331713 1.636705 1.605544 1.638703 1.403295 1.504154 1.688657 1.477019 1.872313 1.861648 1.684679 2.374601 2.138900 1.418353 2.251552 1.802115 1.846922 1.984932 2.195292 1.303564 1.655909 1.773628 1.151753 1.325663 1.272463 1.234018 1.421033 1.305435 1.227239 1.325420 1.487354 1.304361 1.200648 1.229335 1.193039 1.170128 1.376830 1.185262 1.502774 1.255422 1.274534 1.562351 1.452322 1.179443 1.064276 1.254807 1.403948 1.533841 1.385020 1.482636 1.416845 1.604391 1.523992 1.420097 1.327900 1.396070 1.398831 1.528671 1.434426 1.445104 1.480818 1.431525 1.664327 1.390147 1.574998 1.490741 1.714165 1.578039 1.440541 1.651238 1.491802 1.758719 1.571990 1.726675 1.640684 1.649870 2.031195 2.163081 1.927932 1.761865 1.820770 2.447761 2.283098 2.066707 2.147859 2.432403 2.185553 1.952500 1.853937 2.112750 1.916343 1.882778 2.090258 2.195125 2.324378 2.491425 2.412029 2.643380 2.740118 2.444176 1.873330 2.305902 2.077465 1.914096 2.039420 2.044889 2.033142 1.991584 2.059402 2.011173 2.073407 2.064560 2.539677 2.484830 2.224520 2.151691 2.314158 2.417780 2.400436 2.460788 2.494931 2.350414 2.202675 2.335242 2.683070 2.594178 2.644446 2.724938 2.655674 2.944897 2.727132 2.895311 2.803072 2.775771 2.989422 2.905805 2.914250 2.782803 3.018457 2.956701 2.833409 2.910777 2.893588 2.883324 2.849707 2.646596 2.844987 2.721383 2.765916 2.698525 2.853167 2.851158 2.807608 2.756196 2.715667 2.803678 2.771094 2.872619 2.715265 2.742603 2.821936 2.766855 2.862974 2.715979 2.835703 2.997053 3.022228 3.100968 2.943143 2.906912 3.087813 3.235659 3.314614 3.407372 5.149378 5.201946 5.229262 5.169625 57.409554 57.406606 57.406210 57.410115 57.409653 57.407143 57.401410 57.391700 57.407215 57.395237 57.400920 57.395921 57.401012 57.380484 57.392362 57.392252 57.383821 57.404230 105.846652 105.843435 105.846684 105.841910 9.950299649349D+02 PT20135.200S Fri Oct 6 08:02:02 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 46 O 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 -0.281774 -0.239293 -0.202679 -0.240000 0.312088 0.275857 -0.292977 0.221413 -0.232430 -0.158155 -0.486599 -0.462086 -0.470457 -0.802355 -0.743502 -0.775047 0.352416 -0.401322 -0.392144 0.324777 -0.219226 -0.788571 0.256314 0.270434 0.260775 0.222403 0.212904 0.209403 0.218571 0.206387 0.211638 0.255639 0.206963 0.222746 0.217282 0.211395 0.223923 0.206165 0.218701 0.257825 0.264055 0.322521 0.267053 0.264097 0.244534 0.250338 0.00000 -9.96631 -9.95862 -9.95608 -9.94997 -9.94172 -9.92580 -9.92397 -9.91634 -9.91312 -9.90868 -9.90481 -9.89640 -9.89488 -9.89361 -9.88837 -9.88647 -9.87950 -1.01048 -1.00947 -0.96392 -0.93247 -0.77706 -0.75442 -0.72383 -0.71083 -0.68781 -0.67515 -0.66375 -0.62314 -0.61601 -0.61188 -0.60645 -0.56173 -0.53998 -0.52971 -0.52338 -0.50594 -0.49514 -0.46885 -0.46341 -0.44266 -0.43623 -0.42827 -0.42382 -0.41319 -0.40410 -0.39372 -0.39069 -0.38611 -0.38358 -0.38190 -0.38072 -0.36856 -0.36537 -0.36175 -0.34798 -0.34678 -0.34275 -0.33738 -0.33309 -0.32411 -0.32246 -0.31600 -0.30901 -0.30563 -0.29860 -0.29634 -0.29103 -0.28649 -0.28099 -0.27063 -0.25980 -0.24694 -0.23589 -0.23210 -0.21111 -0.20140 -0.04928 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1.01310 1.02262 1.03139 1.03791 1.05334 1.06544 1.07792 1.08178 1.08577 1.10781 1.11142 1.13939 1.15108 1.15478 1.15579 1.17518 1.18574 1.19599 1.20704 1.23074 1.23226 1.24039 1.26191 1.27269 1.29174 1.32142 1.32806 1.36081 1.38672 1.41261 1.43150 1.46571 1.50179 1.55070 1.65614 1.73746 1.75707 1.79500 22.36448 22.37459 22.45858 22.51384 22.55234 22.59205 22.60463 22.60968 22.61536 22.63599 22.64850 22.67054 22.68395 22.68618 22.71632 22.73556 22.74807 22.77279 41.49229 41.52557 41.53221 41.55777 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82390 -18.80697 -18.76747 -18.76428 -10.03446 -9.96631 -9.95862 -9.95608 -9.94997 -9.94172 -9.92580 -9.92397 -9.91634 -9.91312 -9.90868 -9.90481 -9.89640 -9.89488 -9.89361 -9.88837 -9.88647 -9.87950 -1.01048 -1.00947 -0.96392 -0.93247 -0.77706 -0.75442 -0.72383 -0.71083 -0.68781 -0.67515 -0.66375 -0.62314 -0.61601 -0.61188 -0.60645 -0.56173 -0.53998 -0.52971 -0.52338 -0.50594 -0.49514 -0.46885 -0.46341 -0.44266 -0.43623 -0.42827 -0.42382 -0.41319 -0.40410 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13272 0.85891 0.97221 0.98372 1.26763 1.10052 0.94142 0.42430 0.32704 0.29503 1.13242 0.85925 0.95190 0.90661 1.08521 1.13414 1.19302 0.26794 0.33901 0.38017 1.13241 0.85927 0.96016 0.88659 1.19009 1.06263 1.16168 0.35578 0.24760 0.35436 1.13253 0.85917 0.97332 0.86524 1.18641 1.14238 1.05034 0.42274 0.40800 0.22970 1.17451 0.81361 0.75262 0.55545 0.92535 0.86137 0.72158 -0.08375 -0.11330 0.07140 1.17438 0.81377 0.71781 0.59282 0.83352 0.86443 0.86613 0.00179 -0.05223 -0.08777 1.17438 0.81390 0.75055 0.63768 0.89269 0.94953 0.73610 0.07298 0.15913 0.11211 1.17437 0.81386 0.72137 0.55136 0.83840 0.87327 0.85946 0.04723 -0.04008 -0.04405 1.17428 0.81392 0.71604 0.67706 0.86132 0.84434 0.93500 0.00624 0.03506 0.18687 1.17441 0.81386 0.74027 0.59213 0.83913 0.81348 0.90735 0.01510 0.05522 0.15681 1.17429 0.81413 0.72064 0.66775 0.87028 0.89497 0.89621 0.10487 0.16599 0.17638 1.17432 0.81415 0.72166 0.65823 0.89249 0.85740 0.89989 0.17319 0.08409 0.17526 1.17429 0.81420 0.71987 0.64579 0.85366 0.88345 0.91745 0.07672 0.15423 0.22086 1.17421 0.81418 0.71866 0.74869 0.93565 0.91467 0.86780 0.23124 0.23774 0.15237 1.17425 0.81422 0.72318 0.71826 0.91897 0.92275 0.86442 0.21739 0.23728 0.14530 1.17425 0.81423 0.72292 0.72555 0.89648 0.87797 0.93366 0.19617 0.15477 0.25323 1.17432 0.81396 0.74792 0.43871 0.89298 0.86892 0.85305 -0.08558 -0.03372 -0.02059 1.17433 0.81413 0.74826 0.53366 0.88356 0.87417 0.88223 0.10269 0.15603 0.23975 1.17441 0.81404 0.75917 0.59140 0.79140 0.84138 0.92435 0.11055 0.15928 0.21040 1.17470 0.81401 0.81619 0.22128 0.77696 0.78154 0.86083 0.09067 0.09835 0.05052 1.17445 0.81416 0.77040 0.47366 0.92562 0.84148 0.77760 0.14657 0.14328 0.12890 1.17416 0.81432 0.72697 0.71835 0.92383 0.90781 0.91613 0.19784 0.19108 0.19173 0.51518 0.23117 0.50677 0.21095 0.50726 0.23510 0.51235 0.27098 0.51546 0.26655 0.51440 0.28127 0.51231 0.26838 0.51578 0.28367 0.51377 0.27545 0.50937 0.23218 0.51571 0.26913 0.51191 0.27549 0.51049 0.27735 0.51609 0.26420 0.51076 0.26814 0.51207 0.28672 0.51102 0.27744 0.50794 0.23582 0.51179 0.23075 0.50782 0.18623 0.51142 0.22848 0.50403 0.24496 0.50514 0.25046 0.50157 0.24384 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 O 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 -0.303517 -0.249658 -0.210558 -0.269828 0.321159 0.275331 -0.299051 0.204824 -0.250118 -0.107765 -0.485492 -0.450669 -0.460519 -0.795209 -0.736000 -0.749218 0.350024 -0.408813 -0.376385 0.314952 -0.196127 -0.762224 0.253652 0.282276 0.257642 0.216672 0.217992 0.204329 0.219303 0.200552 0.210778 0.258450 0.215160 0.212594 0.212159 0.219710 0.221101 0.201210 0.211540 0.256246 0.257457 0.305947 0.260101 0.251010 0.244396 0.254585 0.00000 -8.19346845e-01 3.93246562e-01 -2.11357015e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0826 0.9995 -0.5372 2.3717 -131.7863 -122.6953 -136.2707 -2.5924 -11.8020 -1.2839 -1.5355 7.5554 -6.0200 -2.5924 -11.8020 -1.2839 -5.0584 -17.6420 -14.2507 37.2374 0.2439 -31.7142 3.0053 9.6273 -28.4456 14.9675 -5425.5852 -2610.2915 -786.9344 202.3715 -120.6745 224.5888 15.1514 2.7578 -9.8712 -1243.5031 -1080.9096 -613.6204 13.1793 -92.0778 81.1547 0 -999.8650445 5.232E-9 8.282E-6 -1.1415941,5.6172882,-4.4756941,-1.9273848,-8.7744656,-0.954544 C01 [X(C18H24O4)] -0.8193468 0.3932466 -0.211357 @ 0.000005076 -0.000008080 -0.000019425 -0.000007998 -0.000013801 0.000005837 0.000006657 0.000003191 -0.000009753 -0.000009101 -0.000013714 -0.000001351 -0.000005476 0.000017785 0.000016254 0.000015790 -0.000023153 -0.000001402 -0.000008732 -0.000003791 -0.000004075 0.000006667 -0.000003052 -0.000007639 -0.000010047 0.000010000 0.000005928 0.000007212 0.000008103 0.000008768 -0.000002691 0.000004151 -0.000003462 -0.000001497 -0.000002920 -0.000006996 -0.000004484 -0.000004468 0.000001919 -0.000006086 0.000003315 -0.000002195 -0.000000440 -0.000012302 -0.000008450 -0.000006341 -0.000011489 -0.000008252 0.000008103 0.000006674 0.000000033 -0.000013466 -0.000006293 -0.000000177 -0.000009123 0.000014347 0.000017810 0.000014188 0.000038773 0.000000543 -0.000002263 0.000006378 0.000018083 0.000009509 0.000021169 -0.000015144 0.000007318 -0.000001511 0.000000868 0.000004133 -0.000002382 0.000000444 0.000000641 -0.000003347 0.000001903 0.000000409 -0.000000203 -0.000001338 -0.000003322 -0.000000866 0.000000815 -0.000000657 -0.000005817 -0.000003792 0.000000748 -0.000004393 -0.000003455 -0.000005133 -0.000000955 -0.000004794 0.000000029 -0.000005163 -0.000006213 -0.000001757 -0.000000484 0.000003653 -0.000002042 -0.000001243 -0.000002914 -0.000004798 0.000001330 0.000001413 -0.000002223 -0.000001531 -0.000001184 -0.000008030 -0.000000451 -0.000004036 -0.000002323 -0.000006191 -0.000002904 0.000002053 -0.000002921 -0.000002312 0.000003477 -0.000004642 -0.000007332 0.000005778 -0.000003395 -0.000005812 0.000006094 0.000009865 0.000002706 -0.000004203 0.000003597 0.000002723 -0.000004547 0.000008753 0.000005352 0.000006889 -0.000004252 0.000016198 0.000007877 -0.000005165 0.000006359 0.000008132 0.000000541 0.000016796 280.19019999999983 AuxInfo=1/0/N:22,15,16,14,13,18,12,11,21,19,20,17,9,10,7,8,6,5,4,3,2,1/E:(2,3)/CRV:6.3,9.3,10.3,11.3,12.3,19.1/rA:46OOOO1CCCCCCCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1s5;s5;s6;s2s7s9;s6;s8;s11s12;s6;s8;s8;s9;s17;s3s17;s2s4;s3s18;s20;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000180229 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:22,15,16,14,13,18,12,11,21,19,20,17,9,10,7,8,6,5,4,3,2,1/E:(2,3)/CRV:6.3,9.3,10.3,11.3,12.3,19.1/rA:46OOOO1CCCCCCCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1s5;s5;s6;s2s7s9;s6;s8;s11s12;s6;s8;s8;s9;s17;s3s17;s2s4;s3s18;s20;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25091.inp" -scrdir="/scratch/" chk=000180229-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 000180229 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 16 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 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 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 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| 0.000400 0.000114 0.124712 0.025443 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.211350e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1960.2965828863 268 624 268 82 82 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 46 46 46 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 0 280.19019999999983 AuxInfo=1/0/N:22,15,16,14,13,18,12,11,21,19,20,17,9,10,7,8,6,5,4,3,2,1/E:(2,3)/CRV:6.3,9.3,10.3,11.3,12.3,19.1/rA:46OOOO1CCCCCCCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1s5;s5;s6;s2s7s9;s6;s8;s11s12;s6;s8;s8;s9;s17;s3s17;s2s4;s3s18;s20;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.115524 0.000000 6.385953 4.760795 0.000000 5.125166 2.339739 4.415888 0.000000 1.538993 3.666045 6.004448 5.154529 0.000000 2.536020 3.775952 4.751875 5.052102 1.557155 0.000000 1.511251 2.469434 5.847052 3.976727 1.499362 2.478140 0.000000 2.553161 5.116556 7.356993 6.514015 1.538780 2.694203 2.732282 0.000000 2.638837 2.503211 3.765040 3.888017 2.443703 1.594559 2.419698 3.927257 0.000000 2.494437 1.488892 4.446394 2.796902 2.446764 2.466465 1.519317 3.924121 1.554031 0.000000 3.153650 4.940056 5.443908 6.449427 2.511120 1.551002 3.711280 3.106698 2.640921 3.837486 0.000000 3.157357 5.989977 7.726266 7.604811 2.465803 3.023430 3.868900 1.568527 4.381326 4.857040 2.584890 0.000000 3.738084 6.100703 6.836340 7.587838 2.884029 2.560706 4.352423 2.626648 3.987833 4.895752 1.553346 1.551210 0.000000 3.896821 4.595071 4.521290 5.191092 2.586032 1.552878 3.366387 3.324018 2.564847 3.156575 2.561696 3.811824 3.172795 0.000000 3.913881 5.946758 7.639211 6.865292 2.583707 3.349010 3.593593 1.555534 4.699721 4.596790 3.925806 2.580007 3.265214 3.235512 0.000000 2.828238 5.488710 8.534140 6.989119 2.547314 4.009862 3.110398 1.552280 4.934641 4.582243 4.440018 2.539900 3.949522 4.756652 2.502564 0.000000 4.135726 3.209519 2.295538 3.907007 3.839280 2.637584 3.804958 5.247789 1.505620 2.585037 3.414199 5.588773 4.869355 2.973124 5.796883 6.375702 0.000000 5.069992 4.453613 2.280127 5.213046 4.826276 3.436492 5.048667 6.108845 2.630863 3.961809 3.607840 6.105796 5.098336 3.762240 6.699330 7.329836 1.456305 0.000000 5.156310 3.504931 1.409072 3.296912 4.774884 3.696653 4.485889 6.175020 2.608504 3.068315 4.673506 6.719046 6.038543 3.578829 6.496169 7.264120 1.387524 2.271677 0.000000 4.468333 1.400992 4.701232 1.253585 4.852164 4.862357 3.586308 6.273565 3.541488 2.472385 6.127663 7.259345 7.318508 5.372504 6.900799 6.629513 3.793239 5.037105 3.559445 0.000000 6.310433 5.201982 1.406239 5.421567 5.997322 4.597003 6.093062 7.290785 3.741736 4.834114 4.885637 7.373114 6.314972 4.584220 7.717210 8.536526 2.288914 1.381455 2.254397 5.452836 0.000000 5.349603 2.389426 5.595972 2.468801 6.039047 6.107497 4.735660 7.447425 4.690167 3.784058 7.221844 8.352575 8.460560 6.779476 8.222897 7.636901 4.879172 5.914440 4.674340 1.511095 6.262597 0.000000 2.212457 2.891831 6.684382 4.113554 2.309021 3.497683 1.093784 3.097557 3.465458 2.283268 4.719487 4.438936 5.170528 4.192099 3.789545 3.002531 4.776492 6.080878 5.287444 3.777035 7.059286 4.835956 0.000000 2.363394 2.571441 4.351844 4.436705 2.750617 2.181732 2.716061 4.174281 1.106139 2.138216 2.702117 4.400887 4.086128 3.482747 5.232905 5.006371 2.136986 2.852909 3.353543 3.790067 4.092648 4.650779 3.741846 0.000000 3.444046 2.111527 4.222514 2.280288 3.026099 2.930165 2.174969 4.355111 2.233382 1.106531 4.436980 5.435038 5.413713 3.057160 4.666644 5.075587 2.803726 4.256980 2.819790 2.490560 4.884779 3.981308 2.652143 3.082833 0.000000 2.856938 4.772479 5.754154 6.582348 2.797907 2.176257 3.788708 3.490109 2.749808 3.945370 1.108492 2.858227 2.182135 3.501927 4.619912 4.549917 3.629804 3.730331 4.992165 6.055194 5.096970 6.964113 4.794254 2.350058 4.758376 0.000000 4.151622 5.475150 4.988622 6.779085 3.485994 2.196556 4.579099 4.113702 3.010840 4.408155 1.107281 3.537429 2.194423 2.735733 4.710229 5.511749 3.279927 3.078755 4.484046 6.543669 4.250439 7.635291 5.623754 3.153705 4.886386 1.788089 0.000000 4.159162 7.029186 8.699731 8.570907 3.434897 4.027216 4.798985 2.191032 5.452580 5.869368 3.536200 1.108074 2.189343 4.579210 2.726565 2.830338 6.621643 7.103735 7.713927 8.274922 8.341266 9.386689 5.229202 5.508044 6.369970 3.860869 4.364644 0.000000 2.872841 5.901264 8.026461 7.769290 2.765981 3.431720 3.960860 2.178904 4.508595 4.987798 2.859510 1.108454 2.177135 4.537184 3.505222 2.641169 5.795219 6.258400 7.016167 7.249898 7.596900 8.183568 4.519641 4.256856 5.744031 2.686571 3.862442 1.782068 0.000000 4.489217 6.602499 6.868743 7.804342 3.334470 2.872031 4.798254 2.944589 4.411773 5.264288 2.194306 2.193355 1.107775 2.899095 3.018235 4.381617 5.116755 5.356897 6.128155 7.708756 6.429551 8.963556 5.565171 4.747294 5.573594 3.098381 2.499835 2.497227 3.094683 0.000000 4.497103 6.934781 7.471804 8.533032 3.881298 3.512239 5.313237 3.561696 4.791931 5.828865 2.182941 2.177639 1.107183 4.159869 4.236787 4.705041 5.569884 5.552566 6.804996 8.191541 6.772603 9.250861 6.140485 4.719020 6.417095 2.483680 2.528132 2.514780 2.470692 1.767740 0.000000 4.641311 4.857311 3.665200 5.236039 3.514649 2.181893 4.144383 4.376031 2.715431 3.561886 2.921977 4.690514 3.781224 1.103774 4.313198 5.816049 2.523499 3.065334 2.978891 5.490952 3.683262 6.860506 5.029084 3.650864 3.385554 3.821699 2.679944 5.472137 5.351078 3.480075 4.615364 0.000000 4.449001 5.605474 5.430344 6.231544 3.004984 2.218442 4.068983 3.226661 3.543446 4.142549 2.726172 3.508385 2.794156 1.100614 2.817196 4.735593 3.982421 4.568402 4.609999 6.427913 5.381953 7.838023 4.807047 4.339983 4.057295 3.796747 2.864374 4.057508 4.416625 2.176657 3.741440 1.777135 0.000000 4.075660 4.367846 4.677417 4.593090 2.760200 2.221166 3.147668 3.504490 2.889043 2.922779 3.524807 4.379278 4.051931 1.105792 3.178353 4.749442 3.322877 4.382366 3.589644 4.955853 5.051637 6.436394 3.762482 3.915033 2.490545 4.366186 3.812143 5.097495 5.113641 3.756265 5.103654 1.782555 1.782645 0.000000 4.091623 5.623026 7.480552 6.242023 2.795112 3.618597 3.369177 2.211180 4.724764 4.304558 4.550203 3.541864 4.177400 3.320291 1.105922 2.850792 5.773329 6.847386 6.268768 6.407553 7.759188 7.765944 3.354648 5.384050 4.168256 5.237469 5.302840 3.793595 4.361115 3.920359 5.212634 4.380490 3.125177 2.887622 0.000000 4.444105 6.292962 7.243857 7.085258 2.972420 3.205871 4.132136 2.234481 4.681981 4.850093 3.631615 2.780723 2.929495 2.725861 1.100660 3.485811 5.560081 6.314915 6.236162 7.210684 7.257726 8.594082 4.525567 5.311200 4.837328 4.519088 4.202357 2.910893 3.844177 2.345671 3.882188 3.698085 2.003950 2.855561 1.785903 0.000000 4.674768 6.914331 8.735904 7.864939 3.514960 4.378688 4.491264 2.180014 5.752848 5.621342 4.757438 2.907790 3.816689 4.293049 1.105759 2.609648 6.882987 7.743632 7.601725 7.881768 8.782988 9.164856 4.536017 6.207629 5.711064 5.390700 5.551349 2.627978 3.789368 3.542580 4.623968 5.347407 3.741824 4.246201 1.785401 1.778150 0.000000 3.203869 5.340440 8.634511 6.584028 2.901132 4.415619 3.014769 2.210685 5.172655 4.496596 5.149848 3.518953 4.811227 4.983977 2.702726 1.106728 6.584008 7.694392 7.297551 6.320296 8.813470 7.339954 2.546480 5.369281 4.825762 5.324104 6.190397 3.806780 3.706222 5.118856 5.666063 6.055469 5.055143 4.725559 2.608085 3.780477 2.826595 0.000000 3.842736 6.592258 9.476246 8.065491 3.495013 4.838310 4.204418 2.184354 5.914353 5.657304 5.051018 2.728335 4.242102 5.472839 2.765754 1.105888 7.325348 8.199274 8.241831 7.732699 9.421241 8.736243 4.073122 5.973712 6.113479 5.193970 6.089822 2.568032 2.870827 4.589677 4.848165 6.543530 5.253516 5.518047 3.285096 3.709997 2.416321 1.784607 0.000000 2.391885 5.209719 8.601077 6.981140 2.737983 4.189186 3.089032 2.203740 4.869778 4.545230 4.500365 2.827885 4.205098 5.226574 3.480892 1.101779 6.365445 7.268743 7.339158 6.432301 8.531339 7.267898 3.023671 4.706352 5.233356 4.338487 5.607020 3.280724 2.478709 4.866077 4.837121 6.211823 5.349603 5.304410 3.824043 4.376787 3.671960 1.790576 1.797259 0.000000 5.052506 4.979698 3.331539 6.081930 4.907799 3.535916 5.338545 6.066965 2.991081 4.480257 3.238457 5.795481 4.696534 4.100463 6.791980 7.285765 2.276579 1.088925 3.325201 5.757575 2.207295 6.551129 6.415982 2.904809 4.958902 3.187673 2.607313 6.767580 5.846452 5.075788 4.956352 3.521427 4.747816 4.902028 7.104638 6.397902 7.771248 7.794975 8.082294 7.151652 0.000000 5.396710 3.364478 2.119147 2.482634 4.992228 4.165450 4.458004 6.372944 3.109673 3.022051 5.368743 7.141352 6.632860 3.908047 6.571215 7.345391 2.281222 3.351442 1.087157 3.073754 3.256435 4.280278 5.074409 3.934467 2.449594 5.725217 5.316022 8.109827 7.478966 6.670703 7.496329 3.471233 4.950041 3.598161 6.163346 6.400542 7.666459 7.213788 8.349524 7.474789 4.388613 0.000000 7.324961 6.230563 2.116773 6.371949 7.017392 5.575976 7.167598 8.264819 4.795703 5.917394 5.697177 8.240350 7.079969 5.506033 8.666870 9.544536 3.367569 2.278830 3.256671 6.420554 1.085980 7.124651 8.142158 5.070913 5.956634 5.888105 4.933232 9.176194 8.458006 7.159357 7.427562 4.537013 6.210207 6.016833 8.747789 8.139098 9.714588 9.858902 10.399913 9.533105 2.788935 4.180618 0.000000 5.065644 2.537797 6.444602 3.264493 5.979709 6.274405 4.634163 7.298326 4.955791 3.996197 7.311715 8.187022 8.459962 7.125816 8.203910 7.287726 5.417466 6.449224 5.444832 2.162367 6.974523 1.101704 4.617458 4.742491 4.391586 6.940139 7.847973 9.196155 7.901556 9.057868 9.215234 7.340351 8.135445 6.818883 7.792523 8.689887 9.073060 6.996674 8.362754 6.799560 6.951274 5.133639 7.863322 0.000000 6.307906 3.319047 6.092659 2.642970 6.902666 6.986324 5.546420 8.276994 5.600899 4.597211 8.182244 9.277315 9.401901 7.506995 8.933801 8.429147 5.679595 6.731808 5.251590 2.149107 6.920771 1.099715 5.519107 5.671961 4.581747 7.991232 8.571854 10.288496 9.161091 9.840539 10.233281 7.559729 8.567410 7.048937 8.373446 9.310521 9.865583 8.024456 9.522378 8.119085 7.452739 4.683374 7.737145 1.810414 0.000000 5.669845 2.787608 5.209076 3.065390 6.398435 6.251230 5.248304 7.872362 4.718280 4.155508 7.210854 8.610990 8.561821 6.977377 8.720224 8.184230 4.678821 5.487030 4.500882 2.146379 5.749567 1.105271 5.536997 4.555695 4.450391 6.879026 7.505026 9.684901 8.396480 9.102549 9.267224 6.919852 8.055895 6.778847 8.362065 9.000085 9.700296 8.013635 9.282328 7.764012 6.084527 4.298139 6.516426 1.779843 1.793274 0.000000 C18H24O4 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 0 280.19019999999983 AuxInfo=1/0/N:22,15,16,14,13,18,12,11,21,19,20,17,9,10,7,8,6,5,4,3,2,1/E:(2,3)/CRV:6.3,9.3,10.3,11.3,12.3,19.1/rA:46OOOO1CCCCCCCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1s5;s5;s6;s2s7s9;s6;s8;s11s12;s6;s8;s8;s9;s17;s3s17;s2s4;s3s18;s20;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4170823 0.2229889 0.1674562 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= 16290 NPrTT= 82344 LenC2= 14678 LenP2D= 46930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 9.15D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 262 262 262 262 262 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -999.428062747991 -999.434496827303 -0.006434079311 -999.697408913787 -0.262912086484 -998.766736174802 0.930672738985 -999.771807329685 -1.005071154883 -999.858889125928 -0.087081796243 -999.864510328218 -0.005621202290 -999.864849694087 -0.000339365869 -999.864924840561 -0.000075146475 -999.864932504357 -0.000007663796 -999.864968640130 -0.000036135772 -999.864972158603 -0.000003518473 -999.864969744868 0.000002413735 -999.864972684424 -0.000002939555 -999.864972771699 -0.000000087276 -999.864972774523 -0.000000002824 -999.864972774687 -0.000000000164 -999.864972774754 -0.000000000067 -999.864972774750 0.000000000004 -999.864972775 19 9.950303397170e+02 -6.252388828645e+03 2.297196933266e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237778 IEndB= 237778 NGot= 402653184 MDV= 402504139 LenX= 402504139 LenY= 402431874 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652452 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= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 2.39D+02 5.18D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 8.95D+01 2.14D+00. 138 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 3.42D-01 8.10D-02. 138 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 2.56D-04 1.71D-03. 81 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 3.85D-08 2.22D-05. 5 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 3.69D-12 1.55D-07. 1 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 1.83D-15 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 639 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.839 1.360 194.882 7.437 -5.761 158.563 347.766 1.361 315.982 45.775 -10.071 330.488 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8783.900S Fri Oct 6 08:38:59 2017 -18.82388 -18.80698 -18.76745 -18.76428 -10.03446 -9.96631 -9.95859 -9.95606 -9.94996 -9.94171 -9.92578 -9.92398 -9.91633 -9.91311 -9.90868 -9.90480 -9.89641 -9.89488 -9.89361 -9.88838 -9.88645 -9.87952 -1.01047 -1.00947 -0.96390 -0.93247 -0.77705 -0.75443 -0.72383 -0.71083 -0.68781 -0.67515 -0.66375 -0.62313 -0.61602 -0.61188 -0.60645 -0.56173 -0.53998 -0.52971 -0.52337 -0.50593 -0.49513 -0.46884 -0.46340 -0.44266 -0.43623 -0.42826 -0.42382 -0.41319 -0.40411 -0.39371 -0.39068 -0.38611 -0.38358 -0.38190 -0.38073 -0.36856 -0.36537 -0.36175 -0.34798 -0.34679 -0.34275 -0.33739 -0.33309 -0.32410 -0.32246 -0.31599 -0.30902 -0.30563 -0.29860 -0.29634 -0.29104 -0.28649 -0.28099 -0.27063 -0.25979 -0.24694 -0.23589 -0.23210 -0.21110 -0.20140 -0.04929 -0.03098 0.01785 0.02095 0.03274 0.06593 0.06989 0.07548 0.08400 0.08999 0.09342 0.10386 0.10659 0.11003 0.11342 0.11648 0.12237 0.12714 0.12793 0.13193 0.13468 0.13592 0.13808 0.14833 0.15066 0.15470 0.15884 0.16043 0.16460 0.16877 0.17030 0.17658 0.17984 0.18135 0.19449 0.19776 0.20012 0.20624 0.21055 0.21695 0.22431 0.22607 0.23047 0.23565 0.23919 0.24249 0.25920 0.26033 0.26155 0.26690 0.26995 0.27829 0.28037 0.28919 0.29606 0.29813 0.30511 0.31638 0.31787 0.31953 0.33086 0.33674 0.34630 0.34929 0.35620 0.36370 0.36708 0.37823 0.38496 0.38621 0.39391 0.40263 0.41026 0.41176 0.42046 0.42354 0.43463 0.43854 0.44781 0.45978 0.46274 0.46482 0.47406 0.47753 0.49679 0.50040 0.51115 0.52429 0.53284 0.54231 0.55360 0.56192 0.57156 0.57742 0.59381 0.61714 0.61886 0.62596 0.63663 0.65903 0.66257 0.67756 0.68680 0.70040 0.73099 0.74647 0.75457 0.78023 0.78653 0.80876 0.83016 0.83528 0.84532 0.85179 0.86886 0.87519 0.87752 0.89630 0.90827 0.91806 0.92640 0.93488 0.95759 0.97049 0.98307 0.99865 1.01310 1.02261 1.03140 1.03792 1.05337 1.06543 1.07791 1.08178 1.08577 1.10780 1.11143 1.13941 1.15109 1.15478 1.15580 1.17520 1.18574 1.19600 1.20704 1.23075 1.23226 1.24041 1.26194 1.27269 1.29174 1.32143 1.32806 1.36081 1.38673 1.41259 1.43149 1.46570 1.50180 1.55070 1.65615 1.73748 1.75705 1.79499 22.36449 22.37460 22.45860 22.51385 22.55235 22.59204 22.60464 22.60969 22.61537 22.63599 22.64850 22.67056 22.68395 22.68618 22.71633 22.73557 22.74808 22.77281 41.49230 41.52557 41.53221 41.55779 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 O 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 -0.303632 -0.249573 -0.210550 -0.269808 0.321355 0.276447 -0.299161 0.204829 -0.249988 -0.107876 -0.485928 -0.450705 -0.460596 -0.795721 -0.736093 -0.749381 0.349842 -0.408865 -0.376284 0.314843 -0.196180 -0.762192 0.253640 0.282230 0.257711 0.216750 0.218069 0.204348 0.219281 0.200550 0.210797 0.258441 0.215166 0.212621 0.212170 0.219731 0.221145 0.201256 0.211585 0.256300 0.257429 0.305907 0.260112 0.251014 0.244388 0.254579 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O C C C C C C C C C C C C C C C C C C -0.303632 -0.249573 -0.210550 -0.269808 0.321355 0.276447 -0.045521 0.204829 0.032242 0.149835 -0.051109 -0.027076 -0.049249 -0.109493 -0.083047 -0.080241 0.349842 -0.151436 -0.070377 0.314843 0.063932 -0.012212 0.00000 -8.77772164e-01 2.36797157e-01 -2.11485362e-01 2.28838622e+02 1.36043877e+00 1.94881748e+02 7.43715136e+00 -5.76066475e+00 1.58562762e+02 -15.3861 -11.0248 -0.0002 0.0003 0.0007 2.8156 37.9277 40.6083 53.7958 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.8542 40.4586 53.7547 61.5713 70.8798 77.9321 87.8308 112.5722 153.4781 159.2263 178.0251 197.5841 207.2547 235.9647 237.3483 249.6569 256.7906 270.8656 285.2662 299.9708 300.8670 345.5579 361.9156 371.1884 382.7202 431.7763 452.6687 477.5256 495.5530 518.8147 539.8928 562.8643 587.9175 591.2904 609.2945 625.4694 640.8120 682.7587 726.4065 743.1695 767.3637 783.0943 804.4486 823.4785 842.1915 850.4370 855.9941 860.4564 874.0320 879.4465 908.1007 932.5096 940.6797 946.1197 973.9415 981.0823 986.5672 988.9320 995.6575 1001.4651 1013.9526 1027.2333 1043.5133 1045.3222 1059.3060 1065.7443 1071.1730 1081.9267 1132.9592 1138.8483 1155.1083 1175.2107 1187.8443 1193.4205 1203.9428 1208.2124 1220.5413 1241.3817 1245.8176 1260.6811 1270.6348 1288.1276 1296.1481 1324.0623 1328.3072 1332.7840 1338.6496 1342.5630 1373.0820 1376.9354 1384.9183 1387.5629 1392.1480 1400.1233 1452.5785 1452.7570 1454.1803 1460.8470 1464.3799 1465.3013 1470.5942 1473.7931 1479.5835 1484.1008 1493.4058 1502.7268 1581.2097 1641.8225 2972.7356 2974.6921 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