Gaussian 09 GINC-KIMIK2030 CBGUSER 000174867 EM64L-G09RevD.01 15-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 284.1788999999998 0 1 AuxInfo=1/0/N:19,20,22,17,15,13,11,14,16,21,6,12,7,10,9,18,8,5,4,2,3,1/CRV:2.3,5.3,8.3,9.3,10.3,16.3,18.1,19.1/rA:44OOOO1O1CCCCCCCCC3C3C3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s1s7;s9;s8;s3s10s11;s6;s7;s13s14;s10;s8;s1s4s16;s14;s16;s3s5;s21;s6;s7;s9;s10;s11;s11;s12;s13;s13;s15;s17;s17;s17;s2;s19;s19;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22740.inp" -scrdir="/scratch/" chk=000174867.chk nprocshared=4 mem=7GB #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 000174867 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 16 16 17 17 17 19 19 19 20 20 21 22 22 22 9 18 8 36 12 21 18 21 7 8 13 23 9 14 24 11 17 10 25 12 16 26 12 27 28 29 15 30 31 15 19 32 18 20 33 34 35 37 38 39 40 41 22 42 43 44 1.4482 1.3599 1.4316 0.9716 1.4328 1.3629 1.2172 1.2236 1.5542 1.5474 1.5418 1.1055 1.5391 1.5199 1.0983 1.5437 1.5411 1.5233 1.0983 1.5299 1.4979 1.0989 1.5337 1.0965 1.0937 1.099 1.49 1.0945 1.0931 1.3388 1.4885 1.0807 1.4736 1.3358 1.0967 1.0961 1.0944 1.0931 1.0944 1.0954 1.0841 1.085 1.4986 1.0918 1.0934 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 12 7 7 7 8 8 13 6 6 6 9 9 14 2 2 2 6 6 11 1 1 1 7 7 10 9 9 9 12 12 16 8 8 8 12 12 27 3 3 3 10 10 11 6 6 6 15 15 30 7 7 15 13 13 14 10 10 18 8 8 8 33 33 34 1 1 4 14 14 14 37 37 38 16 16 40 3 3 5 21 21 21 42 42 43 1 2 3 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 18 36 21 8 13 23 13 23 23 9 14 24 14 24 24 6 11 17 11 17 17 7 10 25 10 25 25 12 16 26 16 26 26 12 27 28 27 28 28 10 11 29 11 29 29 15 30 31 30 31 31 15 19 19 14 32 32 18 20 20 33 34 35 34 35 35 4 16 16 37 38 39 38 39 39 40 41 41 5 22 22 42 43 44 43 44 44 111.4066 108.04 115.4096 119.8956 104.7963 104.3614 115.4563 105.1027 105.9126 117.2712 100.1608 109.1368 111.3964 109.5963 108.7306 107.4665 110.2818 106.099 114.2107 109.609 108.8609 108.277 104.4731 106.857 113.4878 111.0678 112.1697 114.4634 100.515 110.0987 115.0097 110.3314 105.7402 116.7351 108.8834 107.8204 107.9631 111.0585 103.5617 107.5696 108.7297 107.6041 115.6276 109.3619 107.6854 101.948 110.9824 113.8872 110.7635 110.0748 109.0356 111.7726 122.7235 125.4876 111.6584 123.5208 124.8195 108.4597 130.6645 120.8659 110.8887 110.8662 112.1349 106.0118 108.0492 108.6528 125.99 106.583 127.4124 111.2013 110.3752 111.3857 108.7282 107.4912 107.522 121.3183 121.7729 116.9085 126.4508 109.4993 124.0499 109.9047 110.1637 109.2007 110.5202 109.1614 107.847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 9 9 36 36 36 21 21 21 12 12 8 8 8 13 13 13 23 23 23 7 7 7 13 13 13 23 23 23 7 7 7 8 8 8 23 23 23 6 6 6 14 14 14 24 24 24 6 6 9 9 24 24 2 2 2 6 6 6 17 17 17 2 2 2 6 6 6 11 11 11 1 1 1 7 7 7 25 25 25 9 9 9 16 16 16 26 26 26 9 9 12 12 26 26 8 8 8 27 27 27 28 28 28 6 6 30 30 31 31 7 7 19 19 7 7 7 15 15 15 10 10 20 20 10 10 18 18 3 3 3 5 5 5 1 1 1 1 1 2 2 2 3 3 3 3 3 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 21 21 21 21 21 21 9 9 9 18 18 8 8 8 12 12 12 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 18 18 18 18 20 20 20 20 22 22 22 22 22 22 7 10 25 4 16 6 11 17 10 11 29 5 22 9 14 24 9 14 24 9 14 24 2 11 17 2 11 17 2 11 17 15 30 31 15 30 31 15 30 31 1 10 25 1 10 25 1 10 25 15 19 15 19 15 19 12 27 28 12 27 28 12 27 28 33 34 35 33 34 35 33 34 35 12 16 26 12 16 26 12 16 26 3 11 29 3 11 29 3 11 29 18 20 18 20 18 20 3 10 29 3 10 29 3 10 29 14 32 14 32 14 32 13 32 13 32 37 38 39 37 38 39 1 4 1 4 40 41 40 41 42 43 44 42 43 44 146.7045 25.4571 -93.5834 171.0032 -10.305 178.5687 -56.3586 61.3752 -178.6249 55.4725 -60.8946 30.0053 -150.0234 40.4265 161.0482 -84.9034 -91.2298 29.3919 143.4403 157.6484 -81.7299 32.3185 64.5294 -58.1489 179.4081 -168.6049 68.7168 -53.7262 -52.3105 -174.9888 62.5682 -29.305 -147.2907 89.2126 -163.467 78.5474 -44.9493 80.6981 -37.2875 -160.7842 178.7602 -65.7401 61.7277 64.2315 179.7312 -52.8009 -56.1387 59.3609 -173.1712 -19.5285 159.0808 105.2346 -76.1561 -133.8869 44.7224 -37.3079 -159.8053 88.4621 83.8243 -38.6732 -150.4058 -153.3253 84.1773 -27.5554 -55.4041 62.0758 -176.285 -171.1547 -53.6748 67.9644 63.2718 -179.2483 -57.6091 -152.321 -28.4831 82.7228 89.9482 -146.2139 -35.008 -36.9439 86.894 -161.9001 -161.9399 -40.2408 81.4753 82.3716 -155.9293 -34.2132 -37.1066 84.5925 -153.6914 23.433 -155.4019 146.8929 -31.942 -91.1138 90.0513 79.3456 -41.7301 -164.3395 -157.6801 81.2442 -41.3652 -44.7889 -165.8647 71.526 18.0247 -161.5728 136.1669 -43.4306 -103.1741 77.2284 1.1598 -179.249 -177.4033 2.1879 70.6853 -50.0747 -169.4388 -110.9009 128.3391 8.975 -9.4054 169.2619 169.565 -11.7676 -0.9298 179.2594 -179.6423 0.5469 76.9023 -45.1107 -163.3789 -103.1256 134.8614 16.5933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 14114 LenP2D= 45361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.02D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00232 0.00346 0.00502 0.00527 0.00789 0.00947 0.00976 0.01080 0.01135 0.01236 0.01274 0.01647 0.01767 0.02013 0.02242 0.02395 0.02788 0.02944 0.02964 0.03270 0.03603 0.03931 0.04104 0.04144 0.04315 0.04379 0.04667 0.04692 0.04730 0.04905 0.05231 0.05399 0.05563 0.05705 0.05863 0.06043 0.06194 0.06502 0.07065 0.07207 0.07322 0.07377 0.07413 0.07577 0.07592 0.08037 0.08158 0.08718 0.09041 0.09745 0.09977 0.11847 0.15106 0.15901 0.15942 0.15965 0.15983 0.15999 0.16000 0.16000 0.16001 0.16009 0.16025 0.16110 0.16281 0.16441 0.16499 0.16767 0.17780 0.19497 0.19840 0.21641 0.22864 0.23982 0.24462 0.24893 0.24998 0.25135 0.25430 0.25554 0.26649 0.27147 0.27588 0.28063 0.28460 0.28692 0.29533 0.29973 0.31282 0.31812 0.32491 0.33072 0.33122 0.33525 0.33732 0.33797 0.33876 0.33893 0.33925 0.34052 0.34149 0.34165 0.34252 0.34297 0.34302 0.34375 0.34390 0.34441 0.34563 0.34638 0.34655 0.34814 0.35381 0.35624 0.35916 0.36794 0.40633 0.41298 0.48431 0.51988 0.53093 0.54159 0.58592 0.92738 0.96115 RFO step: Lambda=-3.88899836D-07. 1 2 0.00052086 0.00000032 0.00000031 0.00000010 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 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 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 2.84405 2.67837 2.81853 1.87685 2.86570 2.66612 2.34942 2.36103 2.97914 2.93463 2.95262 2.09441 2.91815 2.91289 2.09232 2.94877 2.92275 2.95017 2.09308 2.90291 2.86740 2.09225 2.91148 2.09119 2.09088 2.08862 2.87148 2.08940 2.10177 2.57377 2.84761 2.06981 2.83666 2.56151 2.08959 2.08582 2.08874 2.08604 2.09394 2.08620 2.06793 2.07153 2.85756 2.08939 2.08245 2.07817 1.92839 1.90617 2.03551 2.09455 1.82806 1.82065 2.01669 1.82496 1.85697 2.00269 1.77550 1.92423 1.94862 1.86006 1.95487 1.81474 1.93857 1.88636 2.00197 1.91470 1.90324 1.89760 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2.56282 2.71480 -1.46176 0.61471 1.11293 -1.00743 3.12695 -2.95375 1.20908 -0.93973 -0.91901 -3.03937 1.09501 -0.46187 -2.56712 1.62713 -2.80659 1.37134 -0.71759 1.46001 -0.64524 -2.73417 3.06473 -1.17752 1.05184 1.05633 3.09727 -0.95655 -1.08332 0.95762 -3.09620 -0.33849 2.81086 1.80565 -1.32819 -2.39303 0.75631 -0.55848 -2.70788 1.56995 1.49264 -0.65676 -2.66212 -2.63552 1.49827 -0.50709 -1.01449 1.06475 -3.10825 -2.98238 -0.90313 1.20706 1.09482 -3.10911 -0.99893 -2.57934 -0.38156 1.64635 1.62316 -2.46225 -0.43434 -0.59726 1.60052 -2.65476 -2.77115 -0.68297 1.49879 1.43782 -2.75719 -0.57543 -0.71684 1.37134 -2.73009 0.32353 -2.82590 2.47945 -0.66998 -1.67091 1.46285 1.32155 -0.73937 -2.94205 -2.80844 1.41383 -0.78885 -0.83148 -2.89240 1.18810 0.26922 -2.86634 2.36475 -0.77082 -1.83624 1.31138 0.04697 -3.10076 -3.10276 0.03269 1.01712 -1.04224 -3.13954 -2.11539 2.10843 0.01113 -0.13934 2.99374 3.00927 -0.14083 -0.00088 -3.13841 3.13198 -0.00555 1.35723 -0.71422 -2.84717 -1.77397 2.43776 0.30481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000022 0.002880 0.000521 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.907004e-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 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 16 16 17 17 17 19 19 19 20 20 21 22 22 22 9 18 8 36 12 21 18 21 7 8 13 23 9 14 24 11 17 10 25 12 16 26 12 27 28 29 15 30 31 15 19 32 18 20 33 34 35 37 38 39 40 41 22 42 43 44 1.505 1.4173 1.4915 0.9932 1.5165 1.4109 1.2433 1.2494 1.5765 1.5529 1.5625 1.1083 1.5442 1.5414 1.1072 1.5604 1.5467 1.5612 1.1076 1.5362 1.5174 1.1072 1.5407 1.1066 1.1064 1.1053 1.5195 1.1057 1.1122 1.362 1.5069 1.0953 1.5011 1.3555 1.1058 1.1038 1.1053 1.1039 1.1081 1.104 1.0943 1.0962 1.5122 1.1057 1.102 1.0997 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 8 12 7 7 7 8 8 13 6 6 6 9 9 14 2 2 2 6 6 11 1 1 1 7 7 10 9 9 9 12 12 16 8 8 8 12 12 27 3 3 3 10 10 11 6 6 6 15 15 30 7 7 15 13 13 14 10 10 18 8 8 8 33 33 34 1 1 4 14 14 14 37 37 38 16 16 40 3 3 5 21 21 21 42 42 43 1 2 3 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 18 36 21 8 13 23 13 23 23 9 14 24 14 24 24 6 11 17 11 17 17 7 10 25 10 25 25 12 16 26 16 26 26 12 27 28 27 28 28 10 11 29 11 29 29 15 30 31 30 31 31 15 19 19 14 32 32 18 20 20 33 34 35 34 35 35 4 16 16 37 38 39 38 39 39 40 41 41 5 22 22 42 43 44 43 44 44 110.4886 109.2156 116.6262 120.0089 104.7399 104.3153 115.5476 104.5626 106.3967 114.7457 101.7287 110.2501 111.6479 106.5735 112.0061 103.9771 111.0719 108.0806 114.7043 109.7041 109.0476 108.7245 104.6754 105.4173 114.984 110.6859 111.6891 112.305 103.5641 107.2165 116.0073 107.5245 109.9053 116.3618 109.008 109.8568 108.5765 107.1639 105.2999 105.6032 108.4394 106.5931 115.2409 111.4155 109.1092 102.165 111.7939 112.7558 112.5932 111.4042 106.2862 110.3615 122.773 126.8638 112.6996 122.8156 124.4839 108.196 130.2472 121.5552 110.1356 110.1886 111.6675 108.0716 107.9787 108.6977 122.0716 108.2045 129.7234 111.1891 110.7151 111.2823 106.3419 109.0998 108.0375 122.3241 119.5786 118.0969 122.9076 110.3992 126.6903 109.7573 110.9206 109.6402 107.52 108.5208 110.4257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 18 9 9 36 36 36 21 21 21 12 12 8 8 8 13 13 13 23 23 23 7 7 7 13 13 13 23 23 23 7 7 7 8 8 8 23 23 23 6 6 6 14 14 14 24 24 24 6 6 9 9 24 24 2 2 2 6 6 6 17 17 17 2 2 2 6 6 6 11 11 11 1 1 1 7 7 7 25 25 25 9 9 9 16 16 16 26 26 26 9 9 12 12 26 26 8 8 8 27 27 27 28 28 28 6 6 30 30 31 31 7 7 19 19 7 7 7 15 15 15 10 10 20 20 10 10 18 18 3 3 3 5 5 1 1 1 1 1 2 2 2 3 3 3 3 3 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 21 21 21 21 21 9 9 9 18 18 8 8 8 12 12 12 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 18 18 18 18 20 20 20 20 22 22 22 22 22 7 10 25 4 16 6 11 17 10 11 29 5 22 9 14 24 9 14 24 9 14 24 2 11 17 2 11 17 2 11 17 15 30 31 15 30 31 15 30 31 1 10 25 1 10 25 1 10 25 15 19 15 19 15 19 12 27 28 12 27 28 12 27 28 33 34 35 33 34 35 33 34 35 12 16 26 12 16 26 12 16 26 3 11 29 3 11 29 3 11 29 18 20 18 20 18 20 3 10 29 3 10 29 3 10 29 14 32 14 32 14 32 13 32 13 32 37 38 39 37 38 39 1 4 1 4 40 41 40 41 42 43 44 42 43 141.5745 18.2229 -99.715 173.5202 -6.7131 -157.1527 -33.2727 86.3113 -148.5789 87.378 -29.9726 0.7197 -178.7013 39.0016 159.7025 -81.3178 -92.8281 27.8728 146.8526 155.5561 -83.7431 35.2367 63.7668 -57.7226 179.1618 -169.2394 69.2712 -53.8444 -52.6599 -174.1493 62.7351 -26.4694 -147.0972 93.2176 -160.8125 78.5598 -41.1255 83.6468 -36.981 -156.6662 175.5836 -67.4763 60.2408 60.5119 177.452 -54.8309 -62.0856 54.8545 -177.4284 -19.3987 161.049 103.4458 -76.1065 -137.1208 43.3269 -32.0061 -155.1516 89.9419 85.5214 -37.624 -152.5305 -151.0113 85.8432 -29.0633 -58.1286 61.005 -178.0903 -170.8845 -51.7509 69.1539 62.7246 -178.1418 -57.2371 -147.7712 -21.8608 94.3339 93.011 -141.0786 -24.8839 -34.1986 91.7118 -152.0935 -158.7856 -39.1339 85.8725 82.3846 -157.9638 -32.9574 -41.0734 78.5782 -156.4154 18.5828 -161.8921 142.0958 -38.3791 -95.6963 83.8288 75.7131 -42.3631 -168.5589 -160.9176 81.0062 -45.1896 -47.6421 -165.7183 68.0859 15.4295 -164.2268 135.5004 -44.156 -105.2011 75.1426 2.6914 -177.6589 -177.7791 1.8705 58.2631 -59.721 -179.8916 -121.2122 120.8036 0.6331 -8.0647 171.6783 172.3607 -7.8964 -0.0584 -179.8076 179.4121 -0.3371 77.731 -40.938 -163.1549 -101.6629 139.6681 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-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 0 284.1788999999998 AuxInfo=1/0/N:19,20,22,17,15,13,11,14,16,21,6,12,7,10,9,18,8,5,4,2,3,1/CRV:2.3,5.3,8.3,9.3,10.3,16.3,18.1,19.1/rA:44OOOO1O1CCCCCCCCC3C3C3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s1s7;s9;s8;s3s10s11;s6;s7;s13s14;s10;s8;s1s4s16;s14;s16;s3s5;s21;s6;s7;s9;s10;s11;s11;s12;s13;s13;s15;s17;s17;s17;s2;s19;s19;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.761949 0.000000 4.734014 2.882806 0.000000 2.297021 6.424483 5.560810 0.000000 6.427593 4.438461 2.310045 7.230096 0.000000 3.862263 2.402851 4.318756 6.045357 5.566347 0.000000 2.421603 3.109623 4.427236 4.654315 6.029437 1.554182 0.000000 4.552220 1.431554 3.205729 6.459306 4.249895 1.547432 2.684664 0.000000 1.448230 3.593071 3.756915 3.491516 5.312006 2.641265 1.539075 3.172061 0.000000 2.349561 3.046725 2.391024 3.588198 4.251042 3.231742 2.560837 3.052294 1.523275 0.000000 4.387822 2.442175 2.411725 6.014049 3.018081 2.595492 3.244708 1.543650 2.980473 2.592856 0.000000 3.702523 2.864528 1.432776 4.865810 2.784375 3.417430 3.406251 2.620179 2.567355 1.529948 1.533730 0.000000 4.492648 3.807632 5.414671 6.744214 6.222287 1.541760 2.452832 2.611989 3.349635 4.284029 3.252807 4.307644 0.000000 2.948345 4.466069 5.862423 5.198388 7.267535 2.357770 1.519919 3.815899 2.526998 3.899004 4.375445 4.710644 2.342011 0.000000 4.060877 4.748072 6.286944 6.321890 7.340689 2.355464 2.369019 3.782722 3.343927 4.643526 4.367321 5.085596 1.489981 1.338839 0.000000 2.272540 4.463063 3.155011 2.415081 4.877862 4.625805 3.664086 4.543462 2.323143 1.497937 3.895205 2.553886 5.544903 4.770077 5.666234 0.000000 6.031356 2.376508 4.248417 7.987095 4.695885 2.523904 3.986979 1.541080 4.635599 4.562560 2.509151 3.877595 3.015328 4.826869 4.421007 6.039912 0.000000 1.359854 5.268180 4.533817 1.217242 6.243716 4.884210 3.566947 5.246632 2.320379 2.411033 4.818529 3.733885 5.636723 4.294019 5.364444 1.473575 6.772197 0.000000 3.061758 5.664939 6.923905 4.977351 8.487475 3.773662 2.640381 5.207042 3.330469 4.723240 5.717384 5.804628 3.783883 1.488454 2.514306 5.243443 6.275429 4.368591 0.000000 3.526976 5.294698 3.295869 2.911978 4.743856 5.797346 4.964154 5.472492 3.610055 2.576001 4.612517 3.107421 6.715766 6.092232 6.937643 1.335770 6.889179 2.444455 6.552015 0.000000 5.976565 3.578386 1.362916 6.791217 1.223587 5.103112 5.503631 3.748831 4.898665 3.657964 2.810468 2.363511 6.030316 6.876673 7.100426 4.379603 4.361816 5.784693 8.052227 4.319908 0.000000 7.018732 3.807984 2.338157 7.810162 2.407588 5.815663 6.340022 4.368319 5.969352 4.672006 3.875825 3.602507 6.890173 7.777650 8.017239 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4.689390 3.734788 4.573269 2.418834 1.517361 3.936488 2.589648 5.664564 4.863471 5.767867 0.000000 6.081975 2.459386 4.242970 8.054955 5.268351 2.534442 4.019337 1.546652 4.610662 4.572346 2.530278 3.890039 3.039448 4.899561 4.479174 6.074472 0.000000 1.417334 5.238018 4.609255 1.243260 5.967973 4.948612 3.630157 5.282542 2.401485 2.445033 4.838030 3.757718 5.732159 4.360856 5.435400 1.501097 6.816122 0.000000 3.065703 5.682394 7.029836 4.980679 8.616408 3.854479 2.676085 5.279735 3.370199 4.791943 5.774050 5.872956 3.864213 1.506889 2.566747 5.315518 6.370059 4.414488 0.000000 3.642719 5.220531 3.335535 3.015046 4.339913 5.877332 5.049961 5.515715 3.737898 2.607194 4.701293 3.184604 6.880595 6.215957 7.084264 1.355495 6.935639 2.494051 6.646016 0.000000 6.028335 4.039994 1.410852 6.650285 1.249402 5.529610 5.803997 4.235332 5.017973 3.678059 3.241483 2.491561 6.506154 7.208259 7.496984 4.195501 4.940568 5.657951 8.309050 3.967440 0.000000 7.154047 4.633985 2.400911 7.601346 2.470887 6.542770 6.858155 5.181959 6.212708 4.768433 4.498022 3.813129 7.662767 8.339106 8.685419 5.192504 5.724544 6.684108 9.408982 4.775557 1.512156 0.000000 4.601246 2.483213 4.988078 6.761693 6.710782 1.108313 2.139563 2.122618 3.478048 4.027760 3.514957 4.321338 2.155763 2.785706 2.794226 5.424370 2.716033 5.638877 4.061204 6.601739 6.189178 7.022309 0.000000 2.689239 2.994557 4.615473 4.647863 6.605274 2.218006 1.107211 3.154931 2.141478 2.783377 3.910075 3.866665 3.398140 2.209288 3.242090 3.765548 4.469010 3.648080 2.907036 5.025887 5.999385 6.865297 2.323725 0.000000 2.092403 4.111473 4.142017 4.033480 5.154212 2.896002 2.195400 3.343497 1.107611 2.223090 2.810311 2.679556 3.151715 2.772501 3.201367 2.955959 4.652953 2.941232 3.686062 4.145616 5.138135 6.486795 3.914666 3.076571 0.000000 2.936731 2.369962 2.471766 4.132890 4.614360 3.183119 2.617071 2.939715 2.164778 1.107173 2.976134 2.147059 4.546481 4.111445 4.926692 2.161521 4.424735 2.999344 4.905650 3.097731 3.864369 4.671209 3.662727 2.376091 3.063198 0.000000 4.275999 3.422241 3.413602 6.053955 3.902854 2.711290 3.284687 2.187310 2.867904 3.011476 1.106612 2.164393 2.860294 4.108548 3.892010 4.211696 2.982251 4.870281 5.453176 5.069484 4.058600 5.428755 3.751800 4.154656 2.338306 3.627335 0.000000 5.456963 3.021640 2.577905 6.977650 2.843336 3.516011 4.359057 2.198189 4.028209 3.501018 1.106446 2.145709 4.059730 5.478862 5.318009 4.725312 2.553261 5.775343 6.855421 5.267307 2.871813 4.059976 4.290727 4.943220 3.824506 3.820036 1.759258 0.000000 4.025384 3.973214 2.116250 4.917131 2.374156 4.302316 4.215705 3.555820 3.056654 2.195723 2.170303 1.105250 4.964665 5.365031 5.667384 2.711085 4.677702 3.858752 6.379210 3.041872 2.543884 4.010841 5.260009 4.731276 2.846790 3.054763 2.394181 2.520466 0.000000 5.610338 4.245279 6.187834 7.914973 7.254159 2.224086 3.412174 3.070871 4.425861 5.310108 3.943937 5.201941 1.105665 3.248206 2.195987 6.679796 2.926183 6.802527 4.629573 7.868701 7.117175 8.183716 2.380229 4.171900 4.242952 5.380368 3.594554 4.508847 5.826506 0.000000 4.672436 4.221798 5.344528 6.863498 6.091671 2.241129 3.046649 2.817519 3.439203 4.355327 2.946746 4.101113 1.112209 3.056261 2.186202 5.591901 3.169266 5.753328 4.471115 6.719569 6.167605 7.440044 3.082287 4.078904 2.894591 4.770498 2.204365 3.596638 4.472149 1.774606 0.000000 4.870148 5.836163 7.435519 7.101603 8.570988 3.442579 3.442858 4.828602 4.321027 5.742527 5.363604 6.154472 2.304892 2.178043 1.095296 6.719119 5.308911 6.260564 2.902153 8.034986 8.504359 9.725737 3.729195 4.243490 4.049593 6.003538 4.736367 6.218718 6.592082 2.642331 2.788568 0.000000 6.746061 2.691972 4.009605 8.543074 4.822310 3.495644 4.868636 2.189137 5.269098 4.924425 2.790465 4.010073 4.106227 5.894134 5.548086 6.368074 1.105764 7.303451 7.347580 7.047076 4.460134 5.057399 3.668265 5.226197 5.328927 4.738516 3.448372 2.406006 4.750212 4.008687 4.107806 6.394144 0.000000 6.514806 2.715487 5.031053 8.560253 6.275605 2.709911 4.226414 2.188321 5.123494 5.196615 3.498760 4.751747 3.227020 4.976737 4.541449 6.712042 1.103769 7.343781 6.385229 7.640828 5.829363 6.470339 2.432207 4.516677 5.297152 4.871206 3.931219 3.630552 5.629236 2.852266 3.665803 5.309651 1.788362 0.000000 6.368304 3.438277 4.873292 8.415187 5.526967 2.875065 4.369861 2.208219 4.891428 5.065201 2.768067 4.287321 2.788029 4.992251 4.306314 6.529553 1.105312 7.186307 6.497100 7.419372 5.440469 6.373257 3.230527 5.027278 4.688602 5.122866 2.825266 2.706602 4.883283 2.535898 2.651220 4.985265 1.788557 1.795056 0.000000 5.172773 0.993186 2.138880 6.560595 4.109517 3.250642 3.840118 2.045992 3.948956 3.043601 2.525450 2.626853 4.617779 5.302469 5.613051 4.325076 2.854203 5.393493 6.481587 4.902799 3.197720 3.660056 3.459676 3.758887 4.481718 2.467003 3.588984 2.764306 3.662533 5.038806 4.818878 6.677548 2.714159 3.297050 3.816811 0.000000 2.398842 5.995621 6.905745 4.048227 8.407399 4.370357 2.974039 5.635256 3.145889 4.530209 5.872602 5.717791 4.476861 2.166047 3.289930 4.753486 6.876138 3.644803 1.103884 6.027448 8.146660 9.279978 4.754968 3.198470 3.439614 4.788971 5.530183 6.970093 6.089324 5.377960 4.889107 3.665181 7.784702 7.031588 7.012166 6.681735 0.000000 3.485525 5.703144 7.263982 5.204730 9.063625 4.160617 2.978245 5.564407 3.857442 5.080028 6.248346 6.279280 4.449931 2.163274 3.285486 5.586007 6.654566 4.702185 1.108063 6.886205 8.612988 9.580117 4.112235 2.792000 4.416930 4.962818 6.100269 7.328716 6.907112 5.111159 5.210953 3.675348 7.601753 6.533418 6.931741 6.530121 1.770505 0.000000 4.016257 6.577557 7.993939 5.843263 9.465058 4.546194 3.594856 6.035298 4.302254 5.789644 6.535286 6.770483 4.208808 2.167277 2.725372 6.314606 6.973901 5.362490 1.103971 7.638960 9.235427 10.383095 4.712058 3.928841 4.421899 5.959108 6.087163 7.583236 7.216963 4.835361 4.785277 2.616841 8.006857 6.940686 6.967155 7.410444 1.798565 1.789999 0.000000 4.511061 5.091252 2.755788 4.107008 3.562582 6.106294 5.530886 5.466542 4.305099 2.930284 4.569553 3.038246 7.168875 6.824520 7.583170 2.149684 6.762549 3.505559 7.422621 1.094300 3.114722 3.785463 6.813297 5.513077 4.666420 3.301863 5.089891 4.925732 2.872085 8.084086 6.959667 8.574970 6.702896 7.517727 7.287654 4.578967 6.901196 7.652721 8.427354 0.000000 4.054715 6.262932 4.412829 2.740862 5.226158 6.804373 5.830531 6.557132 4.485096 3.568646 5.739035 4.239747 7.748801 6.862683 7.805265 2.122728 7.999840 2.701877 7.094151 1.096207 4.938422 5.658680 7.522712 5.770322 4.856712 4.047797 6.017679 6.317235 3.987078 8.773489 7.582437 8.700871 8.137623 8.691680 8.457098 5.973431 6.345629 7.321019 8.055149 1.878584 0.000000 7.629201 4.387482 2.810691 8.319430 3.072071 6.441348 6.974367 4.990634 6.556002 5.204507 4.551315 4.203204 7.564947 8.451078 8.698610 5.871757 5.273761 7.324707 9.606843 5.638696 2.153936 1.105657 6.796866 6.962452 6.850360 4.967409 5.549996 3.996271 4.578756 7.948073 7.408109 9.731782 4.470467 5.930430 5.978408 3.403137 9.602642 9.736376 10.557337 4.719827 6.582178 0.000000 6.951856 4.660540 2.549369 7.198148 3.266410 6.685170 6.812401 5.455473 6.173453 4.649142 4.928240 4.030687 7.943517 8.332579 8.837891 4.902732 6.173536 6.366636 9.278968 4.393745 2.165875 1.101983 7.088788 6.656958 6.610521 4.396585 5.896827 4.706809 4.336655 8.518679 7.836476 9.909271 5.604201 6.816659 6.930223 3.714838 9.108891 9.346304 10.304874 3.418319 5.209954 1.780568 0.000000 7.975568 5.699360 3.328199 8.255041 2.646616 7.520744 7.830977 6.141706 7.080658 5.641243 5.312507 4.616436 8.556912 9.284097 9.597581 5.909769 6.609119 7.410435 10.349733 5.313035 2.147993 1.099720 8.051783 7.888745 7.262025 5.655497 6.150582 4.765044 4.595131 9.078985 8.239704 10.615696 5.883917 7.404763 7.166110 4.731130 10.167659 10.567617 11.311058 4.252659 6.084459 1.790064 1.808208 0.000000 0.3658826 0.2516628 0.1641568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 257 257 257 258 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 14014 LenP2D= 44802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.18D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 255 255 256 256 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1035.24783481414 -1035.41550751651 -0.167672702368 -1035.51835011942 -0.102842602912 -1034.75687767444 0.761472444983 -1035.69583589477 -0.938958220333 -1035.75803595164 -0.062200056866 -1035.76188097740 -0.003845025766 -1035.76217365519 -0.000292677787 -1035.76222452273 -0.000050867540 -1035.76223404154 -0.000009518809 -1035.76229698072 -0.000062939182 -1035.76229788078 -0.000000900063 -1035.76229756632 0.000000314459 -1035.76229805979 -0.000000493461 -1035.76229807753 -0.000000017745 -1035.76229807958 -0.000000002050 -1035.76229807988 -0.000000000304 -1035.76229807989 -0.000000000007 -1035.76229807987 0.000000000017 -1035.76229808 19 1.032461476709e+03 -6.404575098413e+03 2.343398612248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23271558e+00 -1.86484541e+00 -1.08030907e-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 8 8 8 8 8 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 0.046176819 -0.009889179 -0.000843182 0.013785814 0.012627615 -0.028910794 -0.001128883 0.006706478 -0.026592528 0.026253134 0.035635358 -0.001408937 -0.001304275 -0.002416034 0.042495536 -0.012850912 0.000676777 -0.004944507 0.006495407 -0.002811486 0.000678325 0.005424809 -0.013853308 0.018387847 -0.004717766 -0.029176325 -0.008469140 -0.014584050 0.007775447 0.001257132 0.013463671 -0.005430532 0.005166409 0.023617435 -0.002677386 0.018512825 -0.003245177 -0.009683797 -0.001961817 0.012701615 0.011707801 -0.007330179 0.003734205 -0.007085859 0.006908730 -0.008531451 0.004875490 0.002772521 0.004321943 -0.004079816 0.003675198 -0.028695321 -0.002703449 -0.001896805 0.005158571 0.000118265 0.002123515 -0.016463172 0.007184485 0.001431170 -0.027501130 0.002171910 -0.030622566 -0.012974468 0.008964975 0.001655484 -0.000150556 -0.000953056 -0.001881682 -0.004727045 0.008055444 -0.004273315 -0.001169056 -0.002660803 0.006121406 -0.000811541 -0.009958036 -0.003713402 0.004610716 -0.000575470 0.005165807 -0.007522700 0.002345949 0.002369856 0.001138048 0.002990942 0.006226526 -0.003976853 -0.007335334 0.003119764 -0.007615810 -0.000692965 0.009281036 0.007186522 -0.004163758 0.004603345 -0.007786366 0.001862397 0.001436506 0.004889329 -0.002249646 -0.003453230 0.000452283 -0.003307795 0.005770638 -0.015833470 0.002582493 -0.004794165 -0.000010935 0.008786051 -0.000833308 0.001106642 0.004830518 -0.007033414 0.004489214 -0.003998280 0.002001032 -0.008263114 -0.001231013 -0.000015001 0.004734352 0.006113379 0.000475283 0.001607098 -0.006420323 -0.006217529 0.002801329 0.000768226 -0.007859784 -0.004284905 -0.003426349 0.001419393 0.046176819 0.011235092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1035.79870458238 -1035.79873993191 -0.000035349534 -1035.79873951165 0.000000420263 -1035.79874012939 -0.000000617742 -1035.79874021065 -0.000000081257 -1035.79874023080 -0.000000020150 -1035.79874023196 -0.000000001161 -1035.79874023202 -0.000000000056 -1035.79874023202 0.000000000000 -1035.79874023 9 1.030835269401e+03 -6.329560349012e+03 2.307107208509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.827783 -18.805137 -18.783513 -18.760734 -18.760464 -10.052889 -10.027969 -9.986450 -9.975917 -9.974083 -9.940287 -9.934494 -9.927910 -9.922370 -9.921956 -9.916953 -9.914849 -9.907167 -9.905062 -9.895160 -9.894390 -9.879513 -1.026488 -1.004537 -0.952754 -0.939931 -0.929536 -0.791075 -0.773282 -0.737085 -0.716826 -0.704980 -0.680588 -0.666999 -0.642819 -0.615959 -0.606381 -0.592585 -0.559709 -0.540307 -0.531823 -0.500775 -0.493557 -0.481166 -0.467626 -0.453341 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41.527276 41.553209 41.567488 29.115861 29.115213 29.116965 29.116955 29.117611 15.958066 15.955670 15.958897 15.958160 15.961088 15.953651 15.954095 15.954772 15.954734 15.954854 15.956546 15.957164 15.955772 15.957128 15.955113 15.955327 15.955662 2.478435 2.455263 2.761796 2.720702 2.510924 1.494112 1.522025 1.596637 1.558517 1.565878 1.560404 1.458590 1.474671 1.546003 1.604850 1.548038 1.579157 1.770535 1.314109 1.666485 1.495071 1.183349 1.486450 1.363155 1.298787 1.518811 1.479911 1.415679 1.321903 1.452568 1.464460 1.375125 1.477880 1.278618 1.514797 1.493158 1.401955 1.217168 1.470622 1.211987 1.292989 1.329582 1.501039 1.217144 1.796836 1.733109 1.742814 1.672166 1.494655 1.537306 1.414444 2.153946 1.639264 1.978101 2.182030 1.669606 2.271338 2.342589 2.254286 1.246502 1.746750 2.253086 1.432200 2.021437 2.267255 1.773171 1.965066 1.282227 1.362494 1.444862 1.202280 1.221316 1.220540 1.584668 1.394401 1.470867 1.207496 1.801592 1.577136 1.203992 1.268891 1.250965 1.485675 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2.731072 2.697546 2.768513 2.849523 3.145506 2.815464 2.896344 2.911416 2.785649 2.717168 2.881900 2.715824 2.848942 2.703736 2.751489 3.143085 2.937608 3.278248 3.209265 3.252237 3.667478 5.112006 5.003510 5.035048 5.076575 5.154377 57.411472 57.405111 57.410144 57.411022 57.395461 57.411478 57.411420 57.387754 57.407667 57.394029 57.389357 57.399974 57.393108 57.394321 57.383162 57.396535 57.388028 105.849068 105.843217 105.846821 105.843793 105.840870 1.030835269401D+03 PT6469.700S 2017-09-15T20:04:03.000+02:00 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 O O O O O 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 -0.217827 -0.440403 -0.229533 -0.192806 -0.206950 -0.151311 -0.338818 0.280534 -0.159657 -0.232662 -0.632805 -0.061396 -0.532278 0.474001 -0.443185 0.245234 -0.801357 0.083584 -0.839610 -0.691938 0.241700 -0.762438 0.262126 0.280623 0.279347 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0.75720 0.37914 0.86947 0.87077 0.80643 -0.14504 -0.04952 0.06930 1.17443 0.81406 0.74685 0.56285 0.88508 0.87219 0.83264 0.17594 0.14039 0.21773 1.17441 0.81391 0.75490 0.41610 0.90059 0.90795 0.77808 -0.07757 -0.14910 0.21845 1.17425 0.81421 0.72583 0.72269 0.91364 0.87179 0.92749 0.22879 0.15061 0.24714 1.17462 0.81384 0.80109 0.26918 0.88647 0.82606 0.73630 0.19358 0.05389 0.16383 1.17417 0.81431 0.72157 0.74025 0.88679 0.93225 0.92118 0.17787 0.23565 0.23380 1.17442 0.81409 0.75187 0.68113 0.94658 0.95490 0.70953 0.20753 0.19170 0.23684 1.17470 0.81402 0.81422 0.22947 0.82887 0.71077 0.88013 0.05370 0.16241 0.04254 1.17416 0.81433 0.72643 0.71957 0.90069 0.93757 0.90966 0.17659 0.21370 0.18628 0.51432 0.22514 0.51399 0.21997 0.51801 0.22409 0.50313 0.18353 0.51110 0.25808 0.51104 0.23172 0.51009 0.21476 0.51421 0.25544 0.51274 0.27593 0.51475 0.24345 0.51039 0.27728 0.50952 0.25354 0.51164 0.26211 0.48024 0.16892 0.50416 0.22076 0.50715 0.27109 0.51078 0.27166 0.51245 0.25704 0.50690 0.23594 0.50182 0.24995 0.50361 0.24309 0.50414 0.24111 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 O O O O O 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 -0.252307 -0.477461 -0.302759 -0.202675 -0.229289 -0.148859 -0.319798 0.302292 -0.147237 -0.191404 -0.574042 -0.092359 -0.515726 0.453829 -0.422166 0.262268 -0.776442 0.081145 -0.837834 -0.668600 0.289176 -0.758984 0.260543 0.266032 0.257899 0.313337 0.230828 0.257243 0.275148 0.230356 0.211333 0.241801 0.212331 0.236945 0.226246 0.350838 0.275085 0.221761 0.217560 0.230504 0.257160 0.248234 0.253299 0.254748 0.00000 -1.52406707e+00 -1.60562271e+00 -1.39421652e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8738 -4.0811 -0.3544 5.6380 -126.1916 -140.9116 -135.5142 -12.6531 10.4568 -4.7301 8.0142 -6.7058 -1.3084 -12.6531 10.4568 -4.7301 -44.3068 -33.0851 0.4937 -54.6300 -11.9482 -55.0472 20.9573 16.9457 10.0946 1.5235 -4553.5513 -3575.5657 -554.0891 96.5658 217.3857 -55.3572 21.6414 -18.6927 5.7077 -1432.2379 -959.8478 -664.1408 -22.8574 1.7038 63.4720 0 -1035.7987402 9.967E-9 5.847E-5 5.9583516,-4.9856054,-0.9727461,-9.4072553,7.7743703,-3.5166831 C01 [X(C17H22O5)] -1.5240671 -1.6056227 -0.1394217 @ 0.000093209 0.000044329 -0.000101631 -0.000014595 0.000039434 -0.000007473 -0.000033893 -0.000002525 -0.000027609 -0.000031722 -0.000105385 -0.000167194 -0.000014887 0.000016839 -0.000094612 -0.000009874 -0.000028367 -0.000008234 -0.000035665 0.000042821 0.000002803 0.000026385 -0.000058193 0.000036212 -0.000111713 -0.000101921 -0.000028174 -0.000021618 0.000023078 0.000102692 0.000005828 -0.000012920 -0.000029113 0.000096548 0.000130743 -0.000055327 -0.000042809 0.000022565 0.000037451 -0.000017155 0.000038559 -0.000020974 0.000038553 -0.000037131 0.000001726 0.000020922 -0.000098749 -0.000180220 0.000005089 0.000066427 0.000029761 -0.000009857 0.000158885 0.000420149 -0.000031923 0.000025047 -0.000017836 0.000043612 0.000022058 -0.000004545 0.000021989 -0.000044964 0.000121901 0.000046477 -0.000042706 -0.000048450 0.000002330 0.000012079 -0.000001520 0.000010907 -0.000012375 0.000000932 0.000029556 0.000017466 -0.000021292 -0.000001335 -0.000005850 -0.000010692 0.000015425 -0.000031784 0.000010683 -0.000024509 -0.000004723 0.000021842 -0.000010338 -0.000024520 0.000007052 0.000013562 -0.000002972 -0.000016433 0.000010893 -0.000004667 -0.000018894 0.000008778 0.000012090 -0.000000961 -0.000011329 -0.000015471 -0.000001137 0.000005050 -0.000010801 -0.000011760 -0.000003790 -0.000012475 -0.000000202 0.000017379 -0.000029795 -0.000000844 0.000007987 0.000008219 0.000010157 0.000009167 -0.000014000 -0.000001678 0.000016298 0.000003161 0.000003704 -0.000034943 0.000002662 0.000028730 -0.000022383 -0.000003392 -0.000012650 -0.000018549 -0.000005998 0.000030838 -0.000023093 0.000014513 0.000010381 -0.000019963 0.000010707 0.000012442 284.1788999999998 AuxInfo=1/0/N:19,20,22,17,15,13,11,14,16,21,6,12,7,10,9,18,8,5,4,2,3,1/CRV:2.3,5.3,8.3,9.3,10.3,16.3,18.1,19.1/rA:44OOOO1O1CCCCCCCCC3C3C3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s1s7;s9;s8;s3s10s11;s6;s7;s13s14;s10;s8;s1s4s16;s14;s16;s3s5;s21;s6;s7;s9;s10;s11;s11;s12;s13;s13;s15;s17;s17;s17;s2;s19;s19;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000174867 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H22O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.1788999999998 0 1 AuxInfo=1/0/N:19,20,22,17,15,13,11,14,16,21,6,12,7,10,9,18,8,5,4,2,3,1/CRV:2.3,5.3,8.3,9.3,10.3,16.3,18.1,19.1/rA:44OOOO1O1CCCCCCCCC3C3C3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s1s7;s9;s8;s3s10s11;s6;s7;s13s14;s10;s8;s1s4s16;s14;s16;s3s5;s21;s6;s7;s9;s10;s11;s11;s12;s13;s13;s15;s17;s17;s17;s2;s19;s19;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24435.inp" -scrdir="/scratch/" chk=000174867-Freq.chk nprocshared=4 mem=7GB #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 000174867 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000430 0.000107 0.133394 0.026153 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.395768e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1955.8191830795 264 616 264 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 44 44 44 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 0 284.1788999999998 AuxInfo=1/0/N:19,20,22,17,15,13,11,14,16,21,6,12,7,10,9,18,8,5,4,2,3,1/CRV:2.3,5.3,8.3,9.3,10.3,16.3,18.1,19.1/rA:44OOOO1O1CCCCCCCCC3C3C3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s1s7;s9;s8;s3s10s11;s6;s7;s13s14;s10;s8;s1s4s16;s14;s16;s3s5;s21;s6;s7;s9;s10;s11;s11;s12;s13;s13;s15;s17;s17;s17;s2;s19;s19;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.777359 0.000000 4.852179 2.865430 0.000000 2.329340 6.423648 5.688049 0.000000 6.312689 4.834812 2.338125 6.930696 0.000000 3.920730 2.398978 4.366934 6.118947 5.912467 0.000000 2.478257 3.083929 4.508275 4.715599 6.219044 1.576493 0.000000 4.597443 1.491502 3.223865 6.520026 4.665699 1.552941 2.710317 0.000000 1.505003 3.526640 3.819270 3.582060 5.295748 2.628311 1.544216 3.137098 0.000000 2.427499 2.996220 2.431580 3.659234 4.154376 3.271050 2.618833 3.059212 1.561163 0.000000 4.400846 2.516555 2.480199 6.063307 3.367429 2.621461 3.281420 1.560420 2.943731 2.598452 0.000000 3.744090 2.883933 1.516461 4.930818 2.786237 3.459003 3.465252 2.635085 2.572431 1.536153 1.540688 0.000000 4.541173 3.844940 5.509901 6.837982 6.631173 1.562460 2.485969 2.635477 3.365379 4.360522 3.297031 4.379526 0.000000 2.968671 4.481365 5.970659 5.241476 7.486273 2.418536 1.541436 3.873455 2.552809 3.973816 4.431119 4.785525 2.400252 0.000000 4.071114 4.778026 6.385009 6.375202 7.640880 2.398091 2.385783 3.823005 3.350371 4.710178 4.403832 5.146111 1.519519 1.361981 0.000000 2.364629 4.406171 3.205300 2.486839 4.586539 4.689391 3.734788 4.573269 2.418834 1.517362 3.936489 2.589649 5.664564 4.863471 5.767867 0.000000 6.081974 2.459385 4.242970 8.054956 5.268351 2.534442 4.019338 1.546651 4.610663 4.572346 2.530277 3.890039 3.039448 4.899561 4.479174 6.074472 0.000000 1.417334 5.238019 4.609255 1.243261 5.967973 4.948612 3.630156 5.282542 2.401484 2.445033 4.838030 3.757718 5.732159 4.360856 5.435400 1.501097 6.816122 0.000000 3.065702 5.682394 7.029836 4.980679 8.616408 3.854480 2.676084 5.279734 3.370199 4.791942 5.774049 5.872957 3.864212 1.506889 2.566746 5.315518 6.370059 4.414488 0.000000 3.642718 5.220531 3.335535 3.015045 4.339913 5.877332 5.049960 5.515714 3.737897 2.607194 4.701293 3.184603 6.880594 6.215957 7.084264 1.355495 6.935639 2.494050 6.646016 0.000000 6.028335 4.039994 1.410853 6.650286 1.249401 5.529610 5.803997 4.235332 5.017973 3.678060 3.241483 2.491560 6.506153 7.208260 7.496984 4.195502 4.940568 5.657951 8.309050 3.967441 0.000000 7.154047 4.633985 2.400912 7.601346 2.470888 6.542771 6.858155 5.181960 6.212709 4.768433 4.498023 3.813129 7.662768 8.339107 8.685419 5.192504 5.724544 6.684108 9.408982 4.775557 1.512157 0.000000 4.601245 2.483214 4.988077 6.761693 6.710782 1.108313 2.139563 2.122618 3.478048 4.027759 3.514957 4.321338 2.155762 2.785706 2.794226 5.424370 2.716033 5.638877 4.061203 6.601739 6.189178 7.022310 0.000000 2.689238 2.994558 4.615472 4.647863 6.605274 2.218006 1.107211 3.154931 2.141477 2.783377 3.910075 3.866665 3.398140 2.209289 3.242090 3.765548 4.469010 3.648079 2.907036 5.025886 5.999385 6.865297 2.323725 0.000000 2.092403 4.111473 4.142016 4.033481 5.154211 2.896001 2.195399 3.343496 1.107611 2.223089 2.810310 2.679555 3.151714 2.772501 3.201367 2.955959 4.652952 2.941232 3.686062 4.145616 5.138135 6.486794 3.914665 3.076571 0.000000 2.936730 2.369962 2.471766 4.132890 4.614359 3.183120 2.617071 2.939715 2.164777 1.107173 2.976134 2.147058 4.546481 4.111446 4.926692 2.161521 4.424735 2.999343 4.905650 3.097730 3.864369 4.671209 3.662727 2.376091 3.063197 0.000000 4.275998 3.422241 3.413602 6.053955 3.902855 2.711290 3.284688 2.187310 2.867905 3.011476 1.106612 2.164393 2.860294 4.108548 3.892009 4.211697 2.982251 4.870281 5.453176 5.069484 4.058600 5.428756 3.751800 4.154656 2.338306 3.627335 0.000000 5.456963 3.021640 2.577905 6.977650 2.843336 3.516011 4.359058 2.198189 4.028209 3.501018 1.106447 2.145709 4.059730 5.478862 5.318009 4.725312 2.553261 5.775343 6.855421 5.267307 2.871813 4.059976 4.290727 4.943220 3.824506 3.820036 1.759258 0.000000 4.025384 3.973214 2.116250 4.917131 2.374155 4.302316 4.215705 3.555820 3.056654 2.195724 2.170303 1.105250 4.964665 5.365032 5.667384 2.711085 4.677701 3.858752 6.379211 3.041872 2.543884 4.010841 5.260009 4.731276 2.846789 3.054763 2.394181 2.520466 0.000000 5.610337 4.245279 6.187834 7.914973 7.254159 2.224085 3.412174 3.070871 4.425861 5.310107 3.943936 5.201941 1.105665 3.248206 2.195987 6.679796 2.926183 6.802526 4.629573 7.868700 7.117174 8.183716 2.380229 4.171900 4.242951 5.380368 3.594553 4.508847 5.826506 0.000000 4.672436 4.221797 5.344528 6.863499 6.091671 2.241128 3.046649 2.817519 3.439203 4.355327 2.946745 4.101113 1.112210 3.056261 2.186202 5.591901 3.169266 5.753328 4.471115 6.719568 6.167605 7.440044 3.082286 4.078903 2.894591 4.770498 2.204365 3.596638 4.472149 1.774605 0.000000 4.870147 5.836162 7.435518 7.101604 8.570987 3.442578 3.442857 4.828601 4.321027 5.742526 5.363603 6.154472 2.304892 2.178043 1.095296 6.719119 5.308911 6.260564 2.902153 8.034985 8.504358 9.725737 3.729194 4.243490 4.049593 6.003538 4.736367 6.218718 6.592082 2.642331 2.788568 0.000000 6.746060 2.691971 4.009605 8.543074 4.822310 3.495643 4.868637 2.189137 5.269098 4.924425 2.790465 4.010073 4.106226 5.894134 5.548086 6.368075 1.105764 7.303451 7.347580 7.047076 4.460134 5.057399 3.668265 5.226197 5.328927 4.738517 3.448372 2.406006 4.750211 4.008687 4.107805 6.394143 0.000000 6.514806 2.715487 5.031053 8.560254 6.275606 2.709911 4.226415 2.188321 5.123494 5.196615 3.498760 4.751747 3.227020 4.976738 4.541450 6.712043 1.103769 7.343782 6.385230 7.640828 5.829363 6.470340 2.432207 4.516678 5.297151 4.871206 3.931220 3.630553 5.629237 2.852266 3.665803 5.309651 1.788362 0.000000 6.368303 3.438277 4.873292 8.415187 5.526967 2.875065 4.369861 2.208218 4.891429 5.065200 2.768066 4.287321 2.788030 4.992251 4.306314 6.529553 1.105312 7.186306 6.497100 7.419371 5.440468 6.373257 3.230527 5.027278 4.688601 5.122866 2.825266 2.706602 4.883282 2.535898 2.651219 4.985265 1.788556 1.795056 0.000000 5.172773 0.993186 2.138880 6.560595 4.109517 3.250642 3.840119 2.045993 3.948956 3.043601 2.525450 2.626853 4.617779 5.302470 5.613052 4.325076 2.854203 5.393493 6.481587 4.902798 3.197720 3.660056 3.459677 3.758888 4.481717 2.467003 3.588985 2.764306 3.662533 5.038806 4.818878 6.677548 2.714159 3.297050 3.816811 0.000000 2.398842 5.995622 6.905745 4.048227 8.407399 4.370357 2.974038 5.635256 3.145888 4.530209 5.872601 5.717791 4.476861 2.166047 3.289930 4.753486 6.876137 3.644802 1.103884 6.027447 8.146660 9.279978 4.754968 3.198470 3.439614 4.788971 5.530183 6.970093 6.089324 5.377959 4.889107 3.665181 7.784702 7.031588 7.012166 6.681735 0.000000 3.485524 5.703144 7.263981 5.204729 9.063624 4.160617 2.978244 5.564406 3.857441 5.080027 6.248345 6.279280 4.449930 2.163274 3.285485 5.586007 6.654565 4.702184 1.108063 6.886203 8.612987 9.580117 4.112234 2.791999 4.416929 4.962818 6.100268 7.328715 6.907112 5.111159 5.210953 3.675347 7.601753 6.533418 6.931741 6.530121 1.770505 0.000000 4.016257 6.577557 7.993939 5.843264 9.465058 4.546195 3.594855 6.035298 4.302254 5.789644 6.535286 6.770483 4.208808 2.167277 2.725372 6.314606 6.973902 5.362490 1.103971 7.638960 9.235428 10.383096 4.712058 3.928841 4.421899 5.959108 6.087163 7.583237 7.216964 4.835362 4.785278 2.616841 8.006857 6.940686 6.967155 7.410445 1.798565 1.789999 0.000000 4.511061 5.091252 2.755788 4.107008 3.562581 6.106295 5.530886 5.466542 4.305099 2.930284 4.569553 3.038245 7.168875 6.824521 7.583170 2.149684 6.762549 3.505559 7.422621 1.094300 3.114722 3.785463 6.813297 5.513077 4.666420 3.301863 5.089892 4.925731 2.872085 8.084086 6.959667 8.574970 6.702896 7.517728 7.287654 4.578966 6.901196 7.652720 8.427354 0.000000 4.054714 6.262932 4.412829 2.740861 5.226158 6.804373 5.830530 6.557132 4.485095 3.568646 5.739035 4.239747 7.748800 6.862683 7.805264 2.122727 7.999840 2.701877 7.094150 1.096207 4.938422 5.658680 7.522711 5.770321 4.856712 4.047796 6.017679 6.317234 3.987078 8.773488 7.582437 8.700871 8.137623 8.691680 8.457098 5.973430 6.345628 7.321018 8.055149 1.878584 0.000000 7.629200 4.387482 2.810691 8.319430 3.072071 6.441347 6.974367 4.990633 6.556002 5.204507 4.551315 4.203203 7.564946 8.451078 8.698609 5.871758 5.273760 7.324706 9.606843 5.638696 2.153936 1.105658 6.796866 6.962451 6.850359 4.967408 5.549996 3.996270 4.578755 7.948073 7.408108 9.731781 4.470467 5.930430 5.978407 3.403136 9.602641 9.736375 10.557337 4.719827 6.582178 0.000000 6.951855 4.660540 2.549369 7.198147 3.266410 6.685170 6.812401 5.455473 6.173452 4.649142 4.928240 4.030686 7.943517 8.332579 8.837891 4.902732 6.173536 6.366635 9.278968 4.393745 2.165875 1.101982 7.088788 6.656958 6.610520 4.396585 5.896827 4.706808 4.336654 8.518679 7.836476 9.909271 5.604202 6.816660 6.930222 3.714837 9.108891 9.346303 10.304874 3.418318 5.209953 1.780569 0.000000 7.975568 5.699359 3.328199 8.255041 2.646616 7.520744 7.830977 6.141706 7.080658 5.641244 5.312508 4.616436 8.556911 9.284097 9.597581 5.909770 6.609119 7.410435 10.349733 5.313035 2.147993 1.099719 8.051783 7.888744 7.262024 5.655497 6.150582 4.765044 4.595131 9.078984 8.239704 10.615696 5.883917 7.404763 7.166110 4.731129 10.167659 10.567617 11.311058 4.252659 6.084459 1.790064 1.808208 0.000000 C17H22O5 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 0 284.1788999999998 AuxInfo=1/0/N:19,20,22,17,15,13,11,14,16,21,6,12,7,10,9,18,8,5,4,2,3,1/CRV:2.3,5.3,8.3,9.3,10.3,16.3,18.1,19.1/rA:44OOOO1O1CCCCCCCCC3C3C3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s1s7;s9;s8;s3s10s11;s6;s7;s13s14;s10;s8;s1s4s16;s14;s16;s3s5;s21;s6;s7;s9;s10;s11;s11;s12;s13;s13;s15;s17;s17;s17;s2;s19;s19;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3658826 0.2516628 0.1641568 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= 15576 NPrTT= 79134 LenC2= 14014 LenP2D= 44802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.18D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 256 256 257 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1035.30353365752 -1035.45181367033 -0.148280012809 -1035.50102796617 -0.049214295848 -1034.94769660205 0.553331364119 -1035.76037109371 -0.812674491655 -1035.79211717985 -0.031746086142 -1035.79805013606 -0.005932956207 -1035.79872936522 -0.000679229164 -1035.79878210876 -0.000052743538 -1035.79879593324 -0.000013824478 -1035.79866419558 0.000131737662 -1035.79866468123 -0.000000485659 -1035.79866462257 0.000000058665 -1035.79866493552 -0.000000312949 -1035.79866498640 -0.000000050880 -1035.79866498767 -0.000000001274 -1035.79866498790 -0.000000000223 -1035.79866498798 -0.000000000085 -1035.79866498800 -0.000000000015 -1035.79866499 19 1.030835690915e+03 -6.329561625251e+03 2.307108086268e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 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= 34980 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135270. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 2.65D+02 7.79D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.02D+02 2.75D+00. 132 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 2.96D-01 4.66D-02. 132 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.52D-04 1.13D-03. 83 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 2.88D-08 1.47D-05. 7 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.38D-12 9.37D-08. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 8.16D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 621 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.912 7.152 212.662 3.309 9.818 138.802 352.281 19.555 357.127 -2.332 29.915 282.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5345.100S 2017-09-15T20:26:32.000+02:00 -18.82775 -18.80512 -18.78351 -18.76073 -18.76045 -10.05287 -10.02796 -9.98644 -9.97592 -9.97408 -9.94028 -9.93449 -9.92791 -9.92236 -9.92195 -9.91695 -9.91484 -9.90717 -9.90505 -9.89517 -9.89438 -9.87952 -1.02647 -1.00453 -0.95274 -0.93992 -0.92953 -0.79107 -0.77328 -0.73708 -0.71682 -0.70498 -0.68059 -0.66700 -0.64282 -0.61596 -0.60637 -0.59258 -0.55971 -0.54030 -0.53182 -0.50077 -0.49355 -0.48116 -0.46762 -0.45334 -0.44557 -0.44235 -0.43422 -0.42950 -0.42582 -0.41284 -0.40572 -0.40129 -0.38994 -0.38575 -0.37946 -0.37692 -0.37289 -0.36841 -0.36282 -0.35765 -0.35295 -0.34724 -0.34403 -0.34039 -0.33061 -0.32202 -0.31794 -0.31235 -0.30742 -0.30302 -0.30172 -0.28364 -0.28108 -0.27293 -0.25411 -0.25241 -0.24834 -0.22863 -0.22322 -0.20468 -0.09417 -0.06963 -0.01786 0.01740 0.02043 0.03253 0.04660 0.06427 0.07220 0.07842 0.08583 0.09370 0.09847 0.10133 0.10688 0.11320 0.11897 0.12079 0.12272 0.12400 0.13096 0.13590 0.14117 0.14553 0.14876 0.15363 0.15691 0.15959 0.16232 0.16477 0.17191 0.17323 0.17803 0.18291 0.18852 0.19704 0.20093 0.20513 0.20929 0.21235 0.22090 0.23099 0.23400 0.23992 0.24851 0.24947 0.25637 0.25745 0.26409 0.26786 0.26911 0.27790 0.28171 0.29629 0.30362 0.30685 0.31458 0.32318 0.32799 0.33670 0.34446 0.35058 0.36228 0.36863 0.37284 0.37686 0.38938 0.39054 0.39806 0.40467 0.41525 0.42121 0.42607 0.43838 0.44631 0.45140 0.46064 0.46372 0.46690 0.47676 0.47974 0.48706 0.48989 0.49616 0.51638 0.51836 0.53484 0.53819 0.55282 0.55492 0.57351 0.57816 0.58893 0.61192 0.62082 0.63025 0.63461 0.64618 0.66904 0.68323 0.70481 0.70674 0.73327 0.75683 0.77284 0.78027 0.79545 0.81284 0.83099 0.84088 0.84727 0.86068 0.87720 0.88338 0.89591 0.90863 0.91792 0.92576 0.94066 0.95986 0.96706 0.97686 0.97935 1.00190 1.01156 1.03336 1.04155 1.05466 1.06588 1.07139 1.08191 1.08661 1.10064 1.10653 1.11465 1.13065 1.14044 1.14977 1.16497 1.17431 1.20165 1.20349 1.21742 1.23205 1.23493 1.25326 1.26348 1.29869 1.31084 1.33277 1.35927 1.40573 1.45687 1.53545 1.57722 1.63704 1.68246 1.74038 1.78597 1.82110 22.34464 22.35066 22.44695 22.50597 22.53664 22.55550 22.57209 22.58900 22.62079 22.63697 22.64694 22.66042 22.67962 22.69743 22.71777 22.72138 22.74569 41.49760 41.50472 41.52729 41.55322 41.56750 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 O O O O O 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 -0.252359 -0.477495 -0.302818 -0.202797 -0.229344 -0.148532 -0.320001 0.302063 -0.147075 -0.191452 -0.573397 -0.092638 -0.515677 0.453597 -0.421961 0.262185 -0.776632 0.081342 -0.837705 -0.668420 0.289424 -0.759108 0.260484 0.266002 0.257870 0.313348 0.230653 0.257101 0.275183 0.230318 0.211282 0.241742 0.212398 0.236993 0.226268 0.350845 0.275091 0.221757 0.217546 0.230443 0.257129 0.248244 0.253335 0.254768 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 O C C C C C C C C C C C C C C C C C -0.252359 -0.126651 -0.302818 -0.202797 -0.229344 0.111952 -0.054000 0.302063 0.110796 0.121896 -0.085642 0.182545 -0.074077 0.453597 -0.180219 0.262185 -0.100973 0.081342 -0.123311 -0.180848 0.289424 -0.002761 0.00000 1.22436630e+00 -1.84499975e+00 1.32040166e-01 2.26911788e+02 7.15177308e+00 2.12661782e+02 3.30908964e+00 9.81774401e+00 1.38801541e+02 -14.4821 -4.5426 0.0006 0.0006 0.0009 6.4651 32.9646 39.8137 43.5056 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7900 39.6848 43.5015 49.4874 64.3003 81.3775 101.7749 123.9576 148.2028 157.8438 173.3226 184.8042 203.1339 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