Gaussian 09 GINC-KIMIK2131 CBGUSER 000060882 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:16,20,12,13,18,21,8,10,11,17,9,7,15,19,14,5,6,4,3,2,1/E:(3,4)/CRV:5.3,6.3,10.3,13.3,14.3,15.3/rA:46OONCCCCCCCCCCC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4s5;;s4;s3s7;s3s8;s5;s7;s7s12;s4;s11s14;s4;s14;s15;s2s17;s1;s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s18;s20;s20;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29159.inp" -scrdir="/scratch/" chk=000060882.chk nprocshared=8 mem=31GB #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 000060882 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 20 20 20 21 6 20 19 46 5 9 10 6 8 14 16 6 11 22 23 9 12 13 24 10 25 26 27 28 29 30 15 31 32 13 33 34 35 36 15 17 18 37 38 39 19 40 21 41 21 42 43 44 45 1.4272 1.4192 1.3614 0.9726 1.4787 1.4594 1.4641 1.55 1.5499 1.5382 1.5446 1.5364 1.5418 1.0922 1.1004 1.5194 1.4834 1.4834 1.0827 1.5351 1.0987 1.0978 1.0971 1.0974 1.0969 1.0973 1.5127 1.099 1.0946 1.5006 1.0832 1.083 1.0826 1.0833 1.4139 1.4067 1.4053 1.0953 1.096 1.0956 1.3963 1.0864 1.3919 1.0876 1.3893 1.0926 1.095 1.0944 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 19 5 5 9 6 6 6 8 8 14 3 3 3 6 6 11 1 1 1 4 4 5 9 9 9 12 13 4 4 4 10 10 25 3 3 3 7 7 27 3 3 3 8 8 29 5 5 5 15 15 31 7 7 13 13 33 7 7 12 12 35 4 4 15 11 11 14 4 4 4 37 37 38 14 14 19 15 15 21 2 2 17 1 1 1 42 42 43 18 18 19 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 20 46 9 10 10 8 14 16 14 16 16 6 11 22 11 22 22 4 5 23 5 23 23 12 13 24 24 24 10 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 15 31 32 31 32 32 33 34 33 34 34 35 36 35 36 36 15 17 17 14 18 18 37 38 39 38 39 39 19 40 40 21 41 41 17 21 21 42 43 44 43 44 44 19 45 45 111.3294 108.9353 113.343 114.576 111.3053 108.389 109.2392 108.8367 108.6812 109.0109 112.5984 109.7355 116.471 108.8448 108.062 108.2371 105.1525 111.3705 109.6709 107.7359 109.0824 108.8818 110.0835 118.029 118.0329 114.1547 114.845 120.611 112.7575 109.6108 110.7192 108.4634 108.8701 106.1828 111.1782 111.8527 108.6728 111.1225 107.0982 106.6662 111.9853 111.1848 109.5003 110.1255 107.6382 106.1751 115.1986 107.8737 111.0716 106.7561 109.1567 106.316 118.0558 118.9069 117.5928 117.7003 114.3142 119.8733 117.6738 117.203 117.8323 114.0993 120.2423 121.4762 118.2099 122.1843 117.8906 119.9134 112.1198 111.1053 111.6814 107.8959 106.1234 107.652 121.2233 120.7838 117.9901 120.7777 120.1424 119.0796 119.9138 119.9576 120.1281 111.0449 112.5634 107.425 111.2573 106.6332 107.5987 119.7169 119.3862 120.8958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 6 6 6 46 46 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 8 8 8 14 14 14 16 16 16 6 6 6 14 14 14 16 16 16 6 6 8 8 16 16 6 6 6 8 8 8 14 14 14 3 3 3 11 11 11 22 22 22 3 3 3 6 6 6 22 22 22 12 12 12 13 13 13 24 24 24 9 9 24 24 9 9 24 24 4 4 4 25 25 25 26 26 26 5 5 31 31 32 32 33 33 34 34 4 4 17 17 4 4 15 15 11 11 14 14 14 14 40 40 15 15 41 41 2 2 17 17 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 20 20 20 19 19 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 5 23 42 43 44 17 21 6 11 22 6 11 22 7 27 28 7 27 28 8 29 30 8 29 30 1 5 23 1 5 23 1 5 23 10 25 26 10 25 26 10 25 26 15 17 15 17 15 17 37 38 39 37 38 39 37 38 39 1 4 23 1 4 23 1 4 23 15 31 32 15 31 32 15 31 32 3 27 28 3 27 28 3 27 28 33 34 33 34 35 36 35 36 3 29 30 3 29 30 3 29 30 14 18 14 18 14 18 35 36 35 36 11 18 11 18 19 40 19 40 21 41 21 41 2 21 2 21 19 45 19 45 18 45 18 45 179.1596 -59.9961 59.8189 85.884 -39.6045 -157.8707 179.9119 0.133 172.6503 -64.2148 54.3721 -58.114 65.0209 -176.3922 -50.5322 74.341 -168.1622 178.5854 -56.5414 60.9554 51.9296 -71.7417 171.2454 -177.8281 58.5005 -58.5124 62.3877 -58.8009 -178.9557 -179.3488 59.4626 -60.6922 -56.0441 -177.2326 62.6126 53.5311 -67.4026 175.7837 -65.0863 173.98 57.1662 171.8523 50.9186 -65.8951 -26.921 156.2125 91.1596 -85.7069 -147.9636 35.1699 172.7704 -66.4034 53.811 54.7307 175.5569 -64.2288 -65.9573 54.8689 175.0833 -61.2415 60.977 -179.611 170.7992 -66.9823 52.4296 57.4126 179.6311 -60.957 -83.1493 157.7388 41.5975 40.8491 -78.2628 165.5959 156.2749 37.163 -78.9784 -178.9808 55.7367 -60.3992 111.0986 -14.184 -130.3199 -39.48 -164.7625 79.1015 144.5925 -1.2263 5.3617 -140.4571 2.2644 -144.1381 150.8788 4.4763 -49.6068 74.6573 -170.0121 71.9792 -163.7568 -48.4262 -172.8932 -48.6291 66.7014 -9.3935 171.8575 110.3363 -68.4128 -135.1328 46.1181 -141.6614 0.5734 1.3835 143.6183 2.2276 -179.048 179.195 -2.0805 178.7116 -0.6623 1.7835 -177.5904 179.9286 -0.2787 1.1501 -179.0573 179.7056 -0.5159 -0.9036 178.8749 0.1536 179.7759 -179.6412 -0.0189 179.302 -0.3146 -0.4764 179.907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 15576 NPrTT= 78331 LenC2= 14205 LenP2D= 45711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.64D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00437 0.00465 0.00585 0.00745 0.00970 0.00986 0.01170 0.01223 0.01364 0.01453 0.01515 0.02061 0.02069 0.02081 0.02087 0.02105 0.02184 0.02186 0.02201 0.02214 0.02399 0.02961 0.03230 0.03259 0.03695 0.03782 0.04016 0.04255 0.04367 0.04493 0.04660 0.04770 0.05022 0.05161 0.05373 0.05519 0.05611 0.05617 0.05699 0.05862 0.06582 0.07081 0.07123 0.08173 0.08295 0.09053 0.09216 0.09551 0.09669 0.09919 0.10100 0.10593 0.10603 0.10646 0.10962 0.11066 0.12998 0.13385 0.15071 0.15243 0.15610 0.15797 0.15895 0.15999 0.16000 0.16000 0.16000 0.16008 0.16021 0.16064 0.16170 0.16445 0.17215 0.17569 0.19124 0.22292 0.22759 0.23152 0.23496 0.24606 0.25102 0.25649 0.25721 0.26335 0.26695 0.27762 0.27959 0.28150 0.28882 0.29986 0.30130 0.30264 0.31496 0.32474 0.33211 0.33649 0.33798 0.33878 0.33895 0.33937 0.33994 0.34020 0.34078 0.34143 0.34207 0.34234 0.34274 0.34285 0.34487 0.34533 0.34683 0.35017 0.35104 0.35321 0.35549 0.35597 0.35634 0.35639 0.35689 0.35953 0.38246 0.39158 0.41618 0.41896 0.43633 0.44266 0.45707 0.46911 0.47947 0.51231 0.52823 RFO step: Lambda=-9.47263286D-08. 1 2 0.00078144 0.00000050 0.00000041 0.00000021 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 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 2.77388 2.75256 2.66546 1.86921 2.80329 2.79315 2.80179 2.94237 2.95990 2.91655 2.92624 2.92495 2.95046 2.08693 2.11023 2.88039 2.90064 2.91040 2.07254 2.91171 2.08759 2.09160 2.12348 2.09491 2.11339 2.09259 2.88367 2.09859 2.09394 2.90305 2.06659 2.06987 2.07040 2.06792 2.69767 2.67433 2.67574 2.08769 2.08956 2.08220 2.66326 2.06571 2.66328 2.07378 2.67266 2.09546 2.10182 2.08313 2.07462 1.99508 1.93113 2.01651 2.00072 1.97543 1.86863 1.89676 1.91519 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1.86383 1.99927 1.88505 1.90726 1.90389 1.91778 1.84393 2.06728 2.05275 2.06697 2.05304 1.99316 2.05274 2.07191 2.05048 2.06428 1.99568 2.11288 2.09237 2.07667 2.12811 2.07758 2.07734 1.94773 1.94144 1.90543 1.88706 1.88670 1.89394 2.11326 2.11486 2.05506 2.12933 2.07602 2.07783 2.03734 2.14425 2.10159 1.95171 1.94776 1.84766 1.90535 1.90331 1.90658 2.06815 2.10439 2.11063 -3.12694 -1.00466 1.09145 1.25826 -0.88173 -2.95422 -3.13812 0.00234 2.95419 -1.19197 0.88494 -0.98352 1.15351 -3.05276 -1.06673 1.10386 3.13167 2.85960 -1.25300 0.77482 0.91850 -1.23207 3.00360 -3.00052 1.13210 -0.91541 1.13974 -1.02746 -3.09318 -3.08704 1.02895 -1.03678 -0.93596 -3.10316 1.11430 0.98341 -1.11845 3.10877 -1.06713 3.11420 1.05824 3.06027 0.95841 -1.09754 -0.46025 2.73588 1.57243 -1.51463 -2.58352 0.61261 2.96148 -1.21257 0.87699 0.91369 3.02282 -1.17080 -1.20907 0.90006 2.98962 -1.05469 1.03808 3.12524 3.00276 -1.18766 0.89950 0.98385 3.07662 -1.11941 -1.41574 2.74224 0.74441 0.74941 -1.37580 2.90956 2.79535 0.67015 -1.32768 2.91852 0.70516 -1.29868 1.68636 -0.52700 -2.53084 -0.87086 -3.08422 1.19513 2.44784 -0.06629 -0.02569 -2.53983 0.00696 -2.51993 2.54625 0.01936 -0.92288 1.25168 -2.99472 1.16418 -2.94445 -0.90767 -3.04701 -0.87245 1.16434 -0.21531 2.94541 1.89956 -1.22290 -2.36983 0.79089 -2.51512 -0.00457 -0.00102 2.50953 0.06556 -3.09516 -3.13008 -0.00762 3.09373 -0.05334 0.00555 -3.14153 3.12769 -0.01688 0.00466 -3.13991 3.14022 -0.00027 0.00393 -3.13656 0.00059 3.13913 -3.13803 0.00052 3.13994 0.00141 -0.00282 -3.14135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000011 0.004080 0.000781 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.044357e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 20 20 20 21 6 20 19 46 5 9 10 6 8 14 16 6 11 22 23 9 12 13 24 10 25 26 27 28 29 30 15 31 32 13 33 34 35 36 15 17 18 37 38 39 19 40 21 41 21 42 43 44 45 1.4679 1.4566 1.4105 0.9891 1.4834 1.4781 1.4826 1.557 1.5663 1.5434 1.5485 1.5478 1.5613 1.1044 1.1167 1.5242 1.535 1.5401 1.0967 1.5408 1.1047 1.1068 1.1237 1.1086 1.1184 1.1074 1.526 1.1105 1.1081 1.5362 1.0936 1.0953 1.0956 1.0943 1.4275 1.4152 1.4159 1.1048 1.1057 1.1019 1.4093 1.0931 1.4093 1.0974 1.4143 1.1089 1.1122 1.1023 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 19 5 5 9 6 6 6 8 8 14 3 3 3 6 6 11 1 1 1 4 4 5 9 9 9 12 13 4 4 4 10 10 25 3 3 3 7 7 27 3 3 3 8 8 29 5 5 5 15 15 31 7 7 13 13 33 7 7 12 12 35 4 4 15 11 11 14 4 4 4 37 37 38 14 14 19 15 15 21 2 2 17 1 1 1 42 42 43 18 18 19 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 20 46 9 10 10 8 14 16 14 16 16 6 11 22 11 22 22 4 5 23 5 23 23 12 13 24 24 24 10 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 15 31 32 31 32 32 33 34 33 34 34 35 36 35 36 36 15 17 17 14 18 18 37 38 39 38 39 39 19 40 40 21 41 41 17 21 21 42 43 44 43 44 44 19 45 45 114.3097 110.6455 115.5377 114.6325 113.1839 107.0644 108.6765 109.7325 109.1982 109.6333 112.3873 110.3862 116.1976 106.4655 107.3072 109.3164 106.9866 106.8548 114.0059 108.5074 109.8832 109.7715 107.7756 119.1001 121.355 113.3272 116.5726 116.6054 112.5707 107.7249 109.2786 109.1854 109.4085 108.5855 113.4392 113.1995 106.6676 108.6046 108.5549 106.0041 111.0092 112.1777 107.8361 109.7702 109.1068 106.7914 114.5531 108.0111 109.274 109.0788 109.8808 105.65 118.4434 117.6112 118.4271 117.6328 114.2034 117.6316 118.6994 117.4987 118.2614 114.3397 121.0539 119.8907 118.9822 121.9352 119.0313 119.0247 111.5982 111.2413 109.1715 108.1228 108.0953 108.512 121.082 121.1746 117.7427 121.9999 118.9483 119.0516 116.7329 122.8554 120.4117 111.8129 111.5995 105.8691 109.175 109.0527 109.2358 118.4981 120.5692 120.9324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 6 6 6 46 46 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 8 8 8 14 14 14 16 16 16 6 6 6 14 14 14 16 16 16 6 6 8 8 16 16 6 6 6 8 8 8 14 14 14 3 3 3 11 11 11 22 22 22 3 3 3 6 6 6 22 22 22 12 12 12 13 13 13 24 24 24 9 9 24 24 9 9 24 24 4 4 4 25 25 25 26 26 26 5 5 31 31 32 32 33 33 34 34 4 4 17 17 4 4 15 15 11 11 14 14 14 14 40 40 15 15 41 41 2 2 17 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 6 6 6 20 20 20 19 19 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 5 23 42 43 44 17 21 6 11 22 6 11 22 7 27 28 7 27 28 8 29 30 8 29 30 1 5 23 1 5 23 1 5 23 10 25 26 10 25 26 10 25 26 15 17 15 17 15 17 37 38 39 37 38 39 37 38 39 1 4 23 1 4 23 1 4 23 15 31 32 15 31 32 15 31 32 3 27 28 3 27 28 3 27 28 33 34 33 34 35 36 35 36 3 29 30 3 29 30 3 29 30 14 18 14 18 14 18 35 36 35 36 11 18 11 18 19 40 19 40 21 41 21 41 2 21 2 21 19 45 19 45 18 45 18 -179.2238 -57.6266 62.4726 72.2126 -50.4004 -169.1464 -179.8051 0.1264 169.2727 -68.2783 50.7299 -56.3754 66.0736 -174.9181 -61.089 63.2532 179.4488 163.9095 -71.7482 44.4474 52.6487 -70.57 172.1151 -171.9293 64.8521 -52.4628 65.3048 -58.8624 -177.2206 -176.8645 58.9683 -59.3899 -53.6097 -177.7769 63.8649 56.3386 -64.0906 178.1166 -61.1506 178.4202 60.6274 175.3172 54.888 -62.9048 -26.3885 156.7542 90.0796 -86.7776 -148.0354 35.1073 169.6353 -69.5134 50.2085 52.3155 173.1668 -67.1113 -69.3218 51.5295 171.2515 -60.4174 59.4894 179.0731 172.0581 -68.0351 51.5486 56.3696 176.2764 -64.1399 -81.1549 157.0814 42.6125 42.8974 -78.8664 166.6648 160.1209 38.3572 -76.1117 167.2233 40.4262 -74.399 96.6189 -30.1781 -145.0033 -49.88 -176.677 68.4977 140.2556 -3.7919 -1.4745 -145.522 0.4016 -144.3793 145.8702 1.0893 -52.8853 71.7066 -171.5887 66.6999 -168.7082 -52.0035 -174.5896 -49.9977 66.707 -12.2971 168.7939 108.8815 -70.0275 -135.7398 45.3513 -144.0942 -0.2563 -0.0379 143.8 3.7471 -177.3439 -179.3676 -0.4586 177.2556 -3.054 0.3333 -179.9763 179.2205 -0.9537 0.2794 -179.8948 179.9191 -0.0142 0.2184 -179.7149 0.0383 179.8561 -179.7873 0.0304 179.8979 0.0809 -0.173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 AuxInfo=1/0/N:16,20,12,13,18,21,8,10,11,17,9,7,15,19,14,5,6,4,3,2,1/E:(3,4)/CRV:5.3,6.3,10.3,13.3,14.3,15.3/rA:46OONCCCCCCCCCCC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4s5;;s4;s3s7;s3s8;s5;s7;s7s12;s4;s11s14;s4;s14;s15;s2s17;s1;s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s18;s20;s20;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.352517 0.000000 2.876521 6.963611 0.000000 2.460024 4.956733 2.927219 0.000000 2.423555 6.523420 1.478715 2.513954 0.000000 1.427229 6.147454 2.466031 1.549998 1.536361 0.000000 4.432467 8.897663 2.457742 5.182004 2.852221 4.231520 0.000000 2.943864 5.541993 2.486601 1.549950 2.918357 2.514081 4.943176 0.000000 4.173738 7.824270 1.459402 4.315229 2.454919 3.790112 1.519374 3.787265 0.000000 3.463197 6.116999 1.464148 2.568993 2.476131 2.936584 3.766292 1.535112 2.413779 0.000000 3.750737 5.672378 2.568295 2.995196 1.541777 2.491246 3.546527 3.634809 3.101949 3.134595 0.000000 5.897749 9.997819 3.828475 6.608920 4.268584 5.695305 1.483364 6.294545 2.574307 4.984944 4.696192 0.000000 5.371132 9.071060 3.518196 5.914689 3.448714 4.914182 1.483445 5.930379 2.574428 4.759062 3.573859 1.500588 0.000000 3.791599 3.680204 3.523244 1.538165 2.936586 2.517868 5.565359 2.509093 4.636201 3.056176 2.562403 6.861764 5.982800 0.000000 4.247145 4.161053 3.359613 2.560468 2.578985 2.840666 4.896386 3.356378 4.122895 3.267661 1.512673 6.046713 5.009422 1.413948 0.000000 2.886457 5.160263 4.314928 1.544573 3.872039 2.516776 6.540695 2.519471 5.754048 3.903260 4.395047 8.002657 7.319160 2.564676 3.816564 0.000000 4.977487 2.387301 4.800419 2.569926 4.339450 3.813362 6.900411 3.316577 5.867133 4.053462 3.830229 8.150374 7.283470 1.406745 2.420465 2.981784 0.000000 5.640073 3.649222 4.571081 3.851651 3.861128 4.222743 5.819961 4.569436 5.070136 4.384949 2.500355 6.767703 5.657106 2.440465 1.405285 4.952238 2.780163 0.000000 6.203321 1.361428 5.705248 3.858153 5.197191 4.925871 7.571869 4.537549 6.556557 4.991373 4.311088 8.685817 7.731498 2.442348 2.799675 4.345936 1.396314 2.405136 0.000000 1.419158 8.473889 3.432147 3.733382 2.825294 2.350411 4.156975 4.241733 4.399133 4.430921 4.154715 5.510142 4.974950 4.868023 5.012606 4.193799 6.140510 6.344563 7.261503 0.000000 6.481612 2.381743 5.613540 4.360795 5.007213 5.091309 7.106595 5.055689 6.219068 5.133562 3.794263 8.073524 7.020817 2.822901 2.431856 5.168155 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2.262873 7.172980 6.298421 8.541928 8.390814 6.882208 8.824026 6.550382 8.150068 4.484239 6.894267 3.144988 6.887625 7.386600 2.569275 3.024771 5.283781 5.205838 5.511550 4.276722 1.837895 0.000000 5.497402 8.936010 3.627886 5.848111 3.355919 4.814260 2.266596 5.977050 2.860584 4.881984 3.315674 2.261553 1.095607 5.814145 4.768842 7.250922 7.120500 5.387264 7.535966 5.195642 6.783310 2.768901 5.040424 3.150896 6.352559 6.874272 2.559402 3.811506 4.925277 5.393162 3.335287 2.715006 3.154497 2.550116 0.000000 5.378395 10.235033 4.214491 6.460059 3.956228 5.153196 2.277738 6.581155 3.580386 5.666077 4.477707 2.269241 1.094296 6.804918 5.996643 7.679654 8.198332 6.850367 8.828417 4.623557 8.240546 2.994890 5.359169 2.556931 6.662769 7.605280 3.810687 4.400460 6.032678 6.066881 4.364249 4.217083 2.574971 3.153732 1.840134 0.000000 3.775457 4.705566 4.968041 2.208564 4.731923 3.509923 7.392146 2.745229 6.404833 4.224967 5.146318 8.857412 8.178984 2.919428 4.326551 1.104759 2.831503 5.293215 4.179810 5.189798 5.260374 5.626958 3.862755 7.325407 2.961301 2.547242 6.799584 6.701917 4.524583 4.868202 5.695721 6.028473 9.648277 9.170285 8.055766 8.589870 0.000000 3.309246 4.979078 5.043812 2.204812 4.295123 2.877073 7.225635 3.519282 6.483703 4.773522 4.581285 8.667003 7.716360 2.775732 3.929041 1.105745 3.020923 4.925875 4.251810 4.492514 5.081729 5.001297 2.703452 7.170728 3.762080 3.780238 6.831310 7.045544 5.060567 5.649536 4.794246 5.629421 9.457198 9.081678 7.524127 7.961871 1.789727 0.000000 2.351067 6.205304 4.484642 2.175443 4.130573 2.685714 6.626553 2.828835 5.954372 4.219387 4.970243 8.148988 7.394833 3.506599 4.661210 1.101851 4.038283 5.898853 5.428620 3.647361 6.240517 4.767071 3.047285 6.349665 2.541322 3.241036 6.563840 6.333555 4.860372 4.855374 5.375995 5.928746 8.812704 8.657313 7.448678 7.620858 1.786264 1.791764 0.000000 5.092105 2.569356 5.343059 2.780162 5.009609 4.210566 7.776372 3.426303 6.592925 4.441731 4.767770 9.077117 8.376751 2.190725 3.451611 2.638396 1.093125 3.892814 2.148357 6.459561 3.423794 6.034473 4.391424 8.008320 4.206027 2.967931 6.631081 6.958724 4.190098 5.216843 5.334138 5.502341 10.017411 9.171827 7.988242 8.939979 2.149254 2.763882 3.692674 0.000000 6.328359 4.639155 4.921252 4.754887 4.236830 4.874964 6.117154 5.412348 5.236748 4.929721 2.713591 6.743959 5.896767 3.441773 2.171023 5.937229 3.897663 1.097395 3.420366 6.999581 2.166240 4.834272 4.765785 6.921479 6.410597 5.688682 4.510283 6.008420 4.139511 5.854884 2.873683 2.573190 7.820872 6.525502 4.978582 6.575267 6.334728 5.871541 6.805283 4.990171 0.000000 2.133439 8.997862 3.128709 4.210666 2.803504 2.850114 3.341120 4.395949 3.797958 4.313642 4.236754 4.681960 3.866210 5.291677 5.293760 4.920295 6.628329 6.631503 7.731117 1.108870 7.745934 2.213816 3.286392 2.696642 4.013931 5.492191 4.670267 4.428633 5.177859 4.774656 4.374431 4.762711 5.027820 5.571306 4.411948 3.690094 5.872083 5.323699 4.470114 6.979384 6.946386 0.000000 2.133415 8.627735 4.182294 4.123983 3.251199 2.682857 4.791683 4.891637 5.101913 5.190685 4.329906 6.069021 4.931209 5.103000 5.189377 4.471387 6.338012 6.471431 7.418971 1.112233 7.489507 2.759729 2.485434 4.362891 4.633879 5.923860 5.765575 5.888652 5.907084 5.901206 4.121531 5.136074 6.500819 6.910462 5.194106 4.616148 5.549650 4.506010 4.056114 6.651205 6.842298 1.810203 0.000000 2.053029 9.339218 4.413396 4.477210 4.041226 3.358625 5.085980 4.792467 5.365274 5.237515 5.438287 6.446691 5.661114 5.807772 6.180091 4.600062 6.965417 7.566703 8.216020 1.102346 8.492954 3.724959 3.637344 4.346654 4.147290 5.776855 6.272464 5.861573 6.185635 5.671001 5.526330 6.175650 6.717932 7.336828 6.167912 5.406075 5.528615 4.935835 3.828314 7.066096 8.058568 1.800780 1.805574 0.000000 7.619851 2.754612 6.580988 5.495993 6.035957 6.203073 8.262602 6.150230 7.145502 6.078423 4.718726 9.015594 8.268360 3.953722 3.463104 6.260668 3.449684 2.182955 2.191295 8.592015 1.097839 6.855803 6.084199 8.983718 7.227303 5.993612 6.503347 7.719934 5.171359 6.932261 4.983291 4.825037 10.103163 8.742489 7.413959 8.969983 6.277219 6.094898 7.317359 4.330672 2.500616 8.751834 8.482198 9.550006 0.000000 8.152158 0.989146 7.622550 5.791948 7.201076 6.923903 9.720671 6.382222 8.467550 6.775647 6.218833 10.687632 9.990700 4.441237 4.718510 6.046259 3.240177 3.934894 1.987905 9.357442 2.540148 8.166659 6.865334 10.278172 7.380305 5.883214 8.036684 8.886904 5.991912 7.532408 6.600353 6.568977 11.751690 10.485929 9.273820 10.677227 5.682648 5.864545 7.142573 3.541200 4.660885 9.717433 9.345275 10.154915 2.392556 0.000000 0.5142190 0.2098785 0.1734677 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= 252 252 252 253 254 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 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= 78331 LenC2= 14132 LenP2D= 45292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.08D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 251 251 252 252 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -904.431051782316 -904.556371253082 -0.125319470766 -904.804168977202 -0.247797724121 -904.811161088549 -0.006992111346 -904.821311858721 -0.010150770172 -904.822062822189 -0.000750963468 -904.822103357974 -0.000040535786 -904.822107931932 -0.000004573958 -904.822688547532 -0.000580615600 -904.822689086723 -0.000000539191 -904.822689050238 0.000000036485 -904.822689411449 -0.000000361211 -904.822689422194 -0.000000010745 -904.822689422922 -0.000000000728 -904.822689422997 -0.000000000075 -904.822689423001 -0.000000000004 -904.822689423 16 9.015431263909e+02 -5.732556290103e+03 2.113671044643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754157. IVT= 225082 IEndB= 225082 NGot= 4160749568 MDV= 3584885072 LenX= 3584885072 LenY= 3584817031 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.34890120e-01 -1.08332062e+00 -5.41725027e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012531161 0.022292563 0.012740837 0.028168329 0.016041676 0.012003623 -0.001553293 0.005149513 -0.004954760 0.002300064 0.011432148 0.002528318 0.010237485 -0.005801279 -0.003276055 0.005597986 -0.017700136 0.009385422 0.019984829 0.017563389 0.023041714 -0.006058078 -0.000010207 0.004014173 -0.014579196 0.014451157 -0.000311923 0.004413793 0.009424148 0.001569293 0.006148483 0.001236414 -0.001876864 -0.026118668 -0.016170519 0.010580779 -0.000370775 -0.013957932 -0.033187697 -0.002488951 0.001362529 -0.001716427 -0.007218773 -0.002229051 -0.001281217 0.001721983 -0.000122359 -0.000018178 0.000957594 0.010898418 0.003890178 -0.001854248 0.000860785 0.000609113 -0.018317668 0.003971518 -0.002207390 -0.015140408 0.015782265 -0.002773948 -0.005622273 -0.015271184 -0.006941316 -0.007764578 0.000354742 0.000741940 0.003927614 -0.004930186 -0.009720515 0.001539889 0.008316143 -0.005459638 -0.002992349 0.004514090 -0.003004813 0.006348263 -0.001697437 0.001622229 0.003729969 -0.015125076 -0.000153367 0.000836050 0.002863893 0.008943374 0.008495024 -0.011663016 0.000716022 -0.005773680 -0.000050203 0.004896367 -0.003935156 -0.001671398 -0.007274878 -0.004826930 -0.005595704 0.002121158 -0.007314361 0.000866735 -0.000011288 -0.000431887 -0.004832233 0.006536755 0.007832229 -0.002726092 0.000339865 -0.002475164 -0.002244335 -0.008212307 0.005579392 -0.001211326 0.004203633 0.003210741 -0.000319545 -0.005910065 -0.006733206 0.000999918 0.000058420 0.002885139 0.004580822 0.000820398 -0.004094418 -0.004381241 -0.002059152 -0.008197640 -0.008678890 0.000511960 0.001477390 -0.005742632 -0.009343608 -0.000756336 0.007395548 0.000004790 0.005915585 -0.006722533 -0.000980686 0.010779045 -0.011503901 -0.001204269 0.033187697 0.008770560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -904.845086759847 -904.845100523169 -0.000013763322 -904.845100270076 0.000000253093 -904.845100666697 -0.000000396620 -904.845100669111 -0.000000002414 -904.845100671237 -0.000000002126 -904.845100671294 -0.000000000057 -904.845100671303 -0.000000000009 -904.845100671 8 9.002321119758e+02 -5.678720428584e+03 2.087670773163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754157. IVT= 225082 IEndB= 225082 NGot= 4160749568 MDV= 3584885072 LenX= 3584885072 LenY= 3584817031 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= 33930 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.786735 -18.749368 -13.976774 -9.960535 -9.938818 -9.927234 -9.919670 -9.916825 -9.910263 -9.907268 -9.905866 -9.905223 -9.904078 -9.903311 -9.901510 -9.898962 -9.897968 -9.895552 -9.892232 -9.879494 -9.867488 -0.963179 -0.922143 -0.835356 -0.782556 -0.774232 -0.733799 -0.709334 -0.670944 -0.665177 -0.649403 -0.618658 -0.603037 -0.592884 -0.556818 -0.550667 -0.536700 -0.533959 -0.519672 -0.502563 -0.486116 -0.457235 -0.441827 -0.437031 -0.426425 -0.423775 -0.415227 -0.411875 -0.397580 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13235 0.85936 0.93918 0.93134 1.06625 1.11210 1.24056 0.24414 0.36006 0.39671 1.13231 0.85944 0.94840 0.89988 1.01335 1.14129 1.29810 0.27117 0.35491 0.52034 1.15932 0.83091 0.82107 0.76724 0.99179 1.14099 0.89858 0.13179 0.30164 0.01856 1.17434 0.81380 0.71891 0.57115 0.85765 0.86418 0.86029 0.03677 -0.03582 -0.04657 1.17432 0.81395 0.72034 0.64080 0.91616 0.87165 0.81441 0.12665 0.02235 0.04828 1.17446 0.81387 0.73201 0.64250 0.84699 0.76419 0.92652 0.00590 0.00769 0.20818 1.17427 0.81421 0.73377 0.51594 0.87949 0.88600 0.86973 0.08625 0.11318 0.07662 1.17429 0.81406 0.72178 0.66338 0.90652 0.89658 0.85722 0.14772 0.15572 0.12782 1.17434 0.81415 0.73537 0.62537 0.84399 0.86654 0.92100 0.06441 0.16204 0.16889 1.17431 0.81418 0.72897 0.64724 0.85961 0.91194 0.86339 0.12493 0.15154 0.14222 1.17423 0.81407 0.71647 0.69060 0.86619 0.90315 0.91157 0.12931 0.19513 0.22003 1.17422 0.81440 0.72968 0.60855 0.90260 0.89540 0.87992 0.18873 0.17237 0.14920 1.17424 0.81439 0.73234 0.59023 0.91939 0.90607 0.84882 0.19974 0.20325 0.10866 1.17440 0.81370 0.74929 0.46114 0.90561 0.89425 0.77740 -0.09429 -0.13153 0.13141 1.17434 0.81384 0.74712 0.44012 0.89138 0.90390 0.80030 -0.04797 -0.17804 0.16369 1.17423 0.81423 0.72227 0.72978 0.91510 0.88418 0.91461 0.21462 0.19385 0.22426 1.17429 0.81397 0.74493 0.56869 0.91610 0.91841 0.81242 0.15218 0.17010 0.26041 1.17437 0.81400 0.74976 0.55441 0.90870 0.92307 0.78568 0.06559 0.15616 0.24342 1.17446 0.81395 0.77251 0.33486 0.76017 0.95492 0.81322 0.00240 -0.06919 0.17394 1.17435 0.81430 0.74675 0.67597 0.79576 0.96379 0.87372 0.10788 0.22380 0.15380 1.17431 0.81412 0.74113 0.55787 0.91703 0.89910 0.82202 0.14099 0.10632 0.25340 0.52104 0.22833 0.51492 0.27452 0.51529 0.23708 0.51014 0.24987 0.51353 0.29119 0.51197 0.32523 0.51451 0.27538 0.51352 0.28483 0.51665 0.27524 0.51066 0.26439 0.51286 0.26567 0.51390 0.24470 0.51281 0.26695 0.51378 0.26011 0.51393 0.25063 0.51350 0.28287 0.51062 0.27574 0.50737 0.22788 0.51309 0.22978 0.51685 0.25185 0.51376 0.26470 0.51272 0.29241 0.51425 0.25674 0.51377 0.26789 0.48597 0.16208 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.282055 -0.439188 -0.061885 0.185290 -0.148903 -0.122304 -0.149440 -0.465103 -0.376110 -0.418346 -0.620739 -0.515084 -0.497128 0.318610 0.291308 -0.787133 -0.531498 -0.375171 0.268754 -0.530117 -0.426283 0.250628 0.210552 0.247635 0.239995 0.195282 0.162800 0.210108 0.201642 0.208110 0.224945 0.221466 0.241401 0.220238 0.226112 0.235439 0.203627 0.213642 0.264755 0.257130 0.231304 0.221540 0.194873 0.229013 0.218343 0.351950 0.00000 -4.11638660e-01 -1.05622497e+00 -4.55924314e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0463 -2.6847 -1.1588 3.1056 -119.6694 -122.7167 -125.0070 -10.2329 1.9560 -1.2413 2.7950 -0.2523 -2.5426 -10.2329 1.9560 -1.2413 37.8712 -24.3311 0.0168 39.2320 -48.9037 -11.6031 -6.8878 8.3168 -3.7326 12.7893 -5397.0093 -2130.7195 -815.6148 -505.7078 -54.6279 -164.3290 36.3049 -38.7335 33.4955 -1164.4345 -1143.5571 -496.0011 -32.3954 -8.3598 -15.9802 0 -904.8451007 6.016E-9 1.969E-5 2.0780022,-0.1876057,-1.8903965,-7.6079105,1.4542527,-0.9228468 C01 [X(C18H25N1O2)] -0.4116387 -1.056225 -0.4559243 @ -0.000018757 0.000010263 -0.000055906 -0.000021669 0.000012516 0.000001762 0.000028678 -0.000012445 -0.000015295 -0.000002370 0.000026133 0.000026309 -0.000024169 0.000065559 0.000016793 -0.000024281 -0.000044901 0.000008647 0.000008257 0.000051323 -0.000008935 0.000014581 -0.000011033 0.000025059 -0.000007496 -0.000000042 -0.000010029 -0.000017140 0.000008557 -0.000007628 0.000061705 -0.000007023 -0.000027593 0.000029708 -0.000025868 0.000006228 -0.000065757 0.000028751 -0.000046136 -0.000001345 -0.000035317 0.000018433 -0.000025107 0.000003058 -0.000006498 0.000037309 0.000018697 0.000011055 -0.000011150 0.000008759 -0.000001468 0.000025832 0.000033519 0.000017262 0.000000716 -0.000028160 -0.000015866 0.000005578 0.000030387 0.000063858 -0.000008894 -0.000018113 -0.000005822 0.000007253 -0.000017048 0.000004193 -0.000004286 0.000005496 0.000004402 -0.000006327 0.000004126 0.000009896 0.000001425 -0.000013975 -0.000009317 -0.000005535 -0.000011019 -0.000004572 0.000024882 -0.000023570 0.000018402 -0.000010677 -0.000011036 -0.000020925 -0.000002552 -0.000003423 -0.000003402 0.000002859 -0.000006448 0.000005857 -0.000013173 0.000012079 0.000008553 0.000004237 -0.000003348 -0.000011665 0.000001227 -0.000000312 -0.000007586 -0.000011148 -0.000004173 -0.000008543 0.000002292 0.000007227 0.000023552 0.000019643 -0.000011951 -0.000000176 0.000006559 -0.000016867 -0.000001028 -0.000002400 -0.000005834 0.000012990 0.000008148 -0.000017177 0.000007565 -0.000001798 0.000010751 -0.000001580 -0.000003323 0.000002112 -0.000004832 0.000004925 -0.000000068 -0.000021985 -0.000001143 -0.000002619 -0.000001102 0.000009424 -0.000017967 0.000013981 -0.000004453 0.000017734 -0.000000481 -0.000010285 -0.000007312 -0.000006426 262.19809999999984 AuxInfo=1/0/N:16,20,12,13,18,21,8,10,11,17,9,7,15,19,14,5,6,4,3,2,1/E:(3,4)/CRV:5.3,6.3,10.3,13.3,14.3,15.3/rA:46OONCCCCCCCCCCC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4s5;;s4;s3s7;s3s8;s5;s7;s7s12;s4;s11s14;s4;s14;s15;s2s17;s1;s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s18;s20;s20;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000060882 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:16,20,12,13,18,21,8,10,11,17,9,7,15,19,14,5,6,4,3,2,1/E:(3,4)/CRV:5.3,6.3,10.3,13.3,14.3,15.3/rA:46OONCCCCCCCCCCC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4s5;;s4;s3s7;s3s8;s5;s7;s7s12;s4;s11s14;s4;s14;s15;s2s17;s1;s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s18;s20;s20;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11159.inp" -scrdir="/scratch/" chk=000060882-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 000060882 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000748 0.000106 0.042035 0.011960 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.252468e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1785.9724264939 260 604 260 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 262.19809999999984 AuxInfo=1/0/N:16,20,12,13,18,21,8,10,11,17,9,7,15,19,14,5,6,4,3,2,1/E:(3,4)/CRV:5.3,6.3,10.3,13.3,14.3,15.3/rA:46OONCCCCCCCCCCC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4s5;;s4;s3s7;s3s8;s5;s7;s7s12;s4;s11s14;s4;s14;s15;s2s17;s1;s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s18;s20;s20;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.334681 0.000000 2.995910 6.989972 0.000000 2.429895 4.958770 2.956278 0.000000 2.529630 6.590171 1.483439 2.541537 0.000000 1.467874 6.179184 2.489175 1.557037 1.547816 0.000000 4.582809 9.207020 2.510040 5.327084 3.058918 4.381249 0.000000 2.902178 5.555630 2.492063 1.566312 2.928138 2.511777 4.967092 0.000000 4.301954 7.949626 1.478070 4.388293 2.505151 3.841956 1.524235 3.825363 0.000000 3.526429 6.099612 1.482641 2.584583 2.496444 2.954394 3.820263 1.540813 2.471515 0.000000 3.845598 5.769282 2.585208 3.032191 1.561319 2.504261 3.895045 3.680418 3.202176 3.167865 0.000000 6.090379 10.273310 3.918856 6.756762 4.406892 5.821727 1.534955 6.385441 2.637249 5.104345 4.914501 0.000000 5.274320 9.572977 3.531109 6.008210 3.489416 4.878885 1.540115 5.987667 2.671747 4.904288 3.904169 1.536228 0.000000 3.787870 3.715782 3.523012 1.543373 2.950699 2.519012 5.786926 2.534798 4.710197 3.041545 2.582834 7.040680 6.240920 0.000000 4.301565 4.243535 3.354746 2.587070 2.597376 2.856360 5.197446 3.391126 4.204927 3.257552 1.525971 6.255858 5.380237 1.427544 0.000000 2.818818 5.116241 4.361760 1.548498 3.908417 2.539746 6.666271 2.545795 5.831113 3.931867 4.428148 8.145425 7.353348 2.569107 3.840686 0.000000 4.944210 2.400863 4.802891 2.561586 4.361720 3.814994 7.126335 3.335774 5.949256 4.032128 3.865843 8.345487 7.601855 1.415193 2.449169 2.955952 0.000000 5.708877 3.742583 4.564632 3.876032 3.897341 4.255039 6.174816 4.595322 5.158688 4.356422 2.535857 7.016645 6.180212 2.450345 1.415938 4.971536 2.800270 0.000000 6.206122 1.410500 5.708403 3.866902 5.235737 4.949532 7.856092 4.559951 6.648697 4.961783 4.360028 8.916449 8.174473 2.459342 2.834799 4.337553 1.409336 2.426647 0.000000 1.456590 8.590600 3.570191 3.779371 3.004381 2.456966 4.322292 4.224219 4.541370 4.518613 4.364483 5.711854 4.799867 4.970863 5.190185 4.189313 6.218328 6.559260 7.394429 0.000000 6.542249 2.480790 5.623105 4.398249 5.062042 5.141383 7.451624 5.096129 6.320031 5.112083 3.850578 8.330913 7.557920 2.855899 2.471050 5.195905 2.450408 1.409346 1.414311 7.554761 0.000000 2.763664 7.588506 2.085398 3.498900 1.104358 2.178575 2.601189 3.900308 2.652339 3.407466 2.159814 3.877381 2.746238 3.970386 3.484225 4.708913 5.385008 4.678853 6.216925 2.656523 5.935304 0.000000 2.107667 6.170373 3.436213 2.201741 2.167501 1.116686 5.031118 3.496123 4.655001 3.969357 2.630392 6.373877 5.225128 2.752705 2.940414 2.814107 3.944491 4.198606 4.954183 2.729481 5.071674 2.516111 0.000000 4.200503 9.683996 2.752747 5.392166 3.323946 4.358936 1.096741 4.988667 2.202283 4.064008 4.480583 2.250565 2.255594 6.121300 5.741937 6.569810 7.475747 6.863000 8.356541 3.756450 8.100238 2.776638 5.052584 0.000000 2.528463 6.513056 2.791600 2.174233 3.331508 2.742543 5.037992 1.104707 4.106517 2.170995 4.412801 6.515163 6.179363 3.479485 4.344894 2.709161 4.277731 5.622949 5.574490 3.798967 6.160798 4.105501 3.772602 4.819295 0.000000 3.900408 5.033913 3.440458 2.196170 3.924283 3.481570 5.904760 1.106825 4.636936 2.175450 4.421470 7.257177 6.947916 2.769864 3.799941 2.800555 3.091887 4.783220 4.253428 5.275471 4.993360 4.947104 4.353958 5.980301 1.795785 0.000000 5.060264 7.634385 2.180817 4.742484 2.858126 4.314564 2.163068 4.315274 1.123699 2.883517 2.968032 2.769704 2.765276 4.696043 3.918859 6.268396 5.855788 4.605717 6.326787 5.357921 5.794600 3.081098 4.990920 3.107806 4.825052 5.000265 0.000000 4.853469 8.351497 2.086523 4.888369 3.419682 4.569289 2.151194 3.982144 1.108580 2.565513 4.163282 3.004655 3.503220 5.293633 4.957775 6.264278 6.414780 5.871161 7.135939 5.178424 6.908634 3.658543 5.499598 2.585518 4.156566 4.647386 1.782849 0.000000 4.372431 5.418611 2.168124 2.931855 2.885777 3.491192 4.282343 2.188731 2.811815 1.118356 2.973420 5.376414 5.168134 2.789876 2.773053 4.339472 3.613250 3.595313 4.278078 5.376393 4.284214 3.862152 4.338551 4.760132 3.091591 2.452509 2.774774 2.961650 0.000000 4.185860 6.862254 2.104805 3.528925 3.420471 3.902086 3.973821 2.171940 2.643827 1.107351 4.185765 5.153149 5.268539 4.076085 4.323268 4.706781 4.925409 5.329498 5.827185 5.091755 6.016830 4.179242 4.969689 4.126662 2.444478 2.545301 3.172716 2.252412 1.786749 0.000000 4.164738 6.209876 3.468156 3.674769 2.177897 2.879298 4.358205 4.583977 4.000614 4.218079 1.110528 5.259293 4.008473 3.222312 2.160951 4.869327 4.427909 2.895327 4.823782 4.434297 4.209108 2.332922 2.575891 4.903404 5.228451 5.358089 3.765117 5.044658 4.081195 5.236409 0.000000 4.691107 6.231052 2.735520 3.917550 2.192633 3.462084 3.551246 4.243407 2.822243 3.345976 1.108062 4.303933 3.457349 3.380253 2.169424 5.394624 4.547086 2.740990 4.839076 5.103410 4.109399 2.596228 3.702807 4.360681 5.001566 4.920013 2.239469 3.766537 2.964779 4.206032 1.767760 0.000000 6.665565 11.313379 4.751109 7.595991 5.269568 6.590023 2.269591 7.176890 3.534358 5.951331 5.912918 1.093591 2.270559 8.004139 7.280516 8.915902 9.329310 8.087091 9.957205 6.116625 9.405084 4.637769 7.142844 2.546624 7.175020 8.071079 3.814048 3.728327 6.327265 5.894583 6.201777 5.364885 0.000000 6.754242 10.146438 4.238449 7.076213 4.826556 6.319147 2.261475 6.626167 2.808247 5.212361 5.078870 1.095327 2.262872 7.172980 6.298421 8.541928 8.390814 6.882208 8.824026 6.550382 8.150068 4.484239 6.894267 3.144988 6.887626 7.386600 2.569275 3.024771 5.283780 5.205838 5.511549 4.276721 1.837896 0.000000 5.497401 8.936010 3.627887 5.848111 3.355918 4.814260 2.266596 5.977050 2.860585 4.881984 3.315673 2.261553 1.095607 5.814146 4.768843 7.250922 7.120501 5.387264 7.535966 5.195643 6.783311 2.768901 5.040424 3.150896 6.352560 6.874272 2.559402 3.811507 4.925277 5.393162 3.335286 2.715006 3.154497 2.550117 0.000000 5.378394 10.235033 4.214491 6.460058 3.956227 5.153195 2.277738 6.581154 3.580386 5.666077 4.477706 2.269241 1.094297 6.804918 5.996643 7.679654 8.198332 6.850367 8.828416 4.623556 8.240546 2.994889 5.359169 2.556931 6.662769 7.605280 3.810687 4.400460 6.032677 6.066881 4.364248 4.217083 2.574971 3.153732 1.840134 0.000000 3.775457 4.705566 4.968041 2.208564 4.731924 3.509924 7.392146 2.745229 6.404832 4.224968 5.146319 8.857412 8.178984 2.919427 4.326551 1.104759 2.831503 5.293216 4.179811 5.189798 5.260375 5.626958 3.862755 7.325407 2.961301 2.547242 6.799585 6.701917 4.524583 4.868201 5.695722 6.028473 9.648277 9.170285 8.055767 8.589870 0.000000 3.309246 4.979078 5.043812 2.204812 4.295123 2.877073 7.225635 3.519281 6.483702 4.773522 4.581285 8.667003 7.716360 2.775732 3.929041 1.105745 3.020923 4.925876 4.251811 4.492514 5.081730 5.001297 2.703452 7.170728 3.762079 3.780238 6.831310 7.045544 5.060566 5.649536 4.794247 5.629421 9.457197 9.081678 7.524127 7.961871 1.789727 0.000000 2.351068 6.205303 4.484642 2.175443 4.130574 2.685714 6.626554 2.828835 5.954372 4.219387 4.970243 8.148988 7.394833 3.506599 4.661210 1.101851 4.038283 5.898853 5.428620 3.647362 6.240517 4.767072 3.047285 6.349665 2.541321 3.241036 6.563840 6.333555 4.860372 4.855374 5.375996 5.928746 8.812704 8.657313 7.448678 7.620858 1.786264 1.791764 0.000000 5.092106 2.569355 5.343059 2.780162 5.009610 4.210566 7.776372 3.426303 6.592925 4.441732 4.767771 9.077117 8.376751 2.190725 3.451611 2.638396 1.093125 3.892814 2.148357 6.459562 3.423794 6.034473 4.391424 8.008320 4.206027 2.967931 6.631082 6.958725 4.190099 5.216843 5.334139 5.502341 10.017411 9.171827 7.988243 8.939979 2.149254 2.763883 3.692674 0.000000 6.328359 4.639155 4.921253 4.754887 4.236830 4.874965 6.117154 5.412348 5.236748 4.929721 2.713591 6.743960 5.896767 3.441774 2.171024 5.937229 3.897663 1.097396 3.420366 6.999582 2.166240 4.834273 4.765786 6.921480 6.410597 5.688683 4.510283 6.008421 4.139511 5.854884 2.873684 2.573190 7.820872 6.525502 4.978583 6.575267 6.334729 5.871542 6.805284 4.990172 0.000000 2.133439 8.997861 3.128709 4.210665 2.803504 2.850113 3.341120 4.395949 3.797958 4.313642 4.236754 4.681960 3.866210 5.291677 5.293760 4.920295 6.628330 6.631503 7.731117 1.108870 7.745934 2.213816 3.286392 2.696641 4.013931 5.492190 4.670267 4.428633 5.177858 4.774655 4.374431 4.762711 5.027820 5.571306 4.411948 3.690094 5.872083 5.323698 4.470114 6.979385 6.946386 0.000000 2.133415 8.627735 4.182294 4.123982 3.251199 2.682857 4.791683 4.891636 5.101913 5.190685 4.329906 6.069021 4.931209 5.103001 5.189377 4.471388 6.338012 6.471432 7.418971 1.112232 7.489508 2.759729 2.485434 4.362890 4.633879 5.923860 5.765575 5.888652 5.907083 5.901206 4.121531 5.136074 6.500819 6.910462 5.194106 4.616148 5.549650 4.506010 4.056114 6.651206 6.842299 1.810203 0.000000 2.053028 9.339217 4.413395 4.477209 4.041226 3.358624 5.085980 4.792466 5.365273 5.237515 5.438287 6.446690 5.661114 5.807772 6.180091 4.600062 6.965417 7.566703 8.216019 1.102345 8.492954 3.724959 3.637343 4.346654 4.147289 5.776855 6.272464 5.861573 6.185634 5.671000 5.526330 6.175650 6.717932 7.336828 6.167912 5.406075 5.528614 4.935834 3.828314 7.066096 8.058568 1.800780 1.805574 0.000000 7.619851 2.754612 6.580988 5.495994 6.035957 6.203073 8.262602 6.150230 7.145502 6.078423 4.718726 9.015594 8.268360 3.953722 3.463104 6.260667 3.449683 2.182954 2.191294 8.592016 1.097839 6.855804 6.084199 8.983718 7.227303 5.993612 6.503347 7.719934 5.171359 6.932261 4.983291 4.825037 10.103163 8.742489 7.413959 8.969983 6.277219 6.094898 7.317359 4.330672 2.500616 8.751834 8.482198 9.550005 0.000000 8.152158 0.989147 7.622551 5.791948 7.201077 6.923903 9.720671 6.382221 8.467550 6.775647 6.218834 10.687632 9.990699 4.441237 4.718509 6.046259 3.240177 3.934894 1.987905 9.357442 2.540148 8.166660 6.865334 10.278172 7.380305 5.883214 8.036683 8.886904 5.991912 7.532408 6.600353 6.568977 11.751690 10.485929 9.273820 10.677227 5.682649 5.864545 7.142573 3.541200 4.660885 9.717433 9.345275 10.154915 2.392555 0.000000 C18H25NO2 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 0 262.19809999999984 AuxInfo=1/0/N:16,20,12,13,18,21,8,10,11,17,9,7,15,19,14,5,6,4,3,2,1/E:(3,4)/CRV:5.3,6.3,10.3,13.3,14.3,15.3/rA:46OONCCCCCCCCCCC3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4s5;;s4;s3s7;s3s8;s5;s7;s7s12;s4;s11s14;s4;s14;s15;s2s17;s1;s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s18;s20;s20;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5142190 0.2098785 0.1734677 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= 78331 LenC2= 14132 LenP2D= 45292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.08D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 253 254 254 254 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -904.484110470017 -904.594585687724 -0.110475217707 -904.823731096021 -0.229145408297 -904.832279475862 -0.008548379841 -904.843909557890 -0.011630082028 -904.844710783855 -0.000801225965 -904.844759427802 -0.000048643947 -904.844766349233 -0.000006921431 -904.845085574625 -0.000319225392 -904.845089707466 -0.000004132841 -904.845088039519 0.000001667947 -904.845090232087 -0.000002192568 -904.845090279321 -0.000000047234 -904.845090279979 -0.000000000658 -904.845090280057 -0.000000000078 -904.845090280083 -0.000000000026 -904.845090280 16 9.002320372719e+02 -5.678720387526e+03 2.087670833480e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224998 IEndB= 224998 NGot= 402653184 MDV= 402512687 LenX= 402512687 LenY= 402444646 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= 402652460 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= 820000000 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. 141 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 3.28D+02 9.59D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 8.91D+01 2.80D+00. 141 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 2.95D-01 4.12D-02. 139 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 8.40D-05 5.84D-04. 76 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 9.66D-09 6.71D-06. 4 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 1.57D-12 2.69D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 1.26D-15 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 644 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.041 -6.479 198.660 8.830 10.502 153.142 397.334 -9.787 354.703 28.367 37.756 271.746 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8803S Sun Jun 4 10:47:48 2017 -18.78674 -18.74936 -13.97678 -9.96054 -9.93881 -9.92724 -9.91968 -9.91682 -9.91025 -9.90727 -9.90587 -9.90521 -9.90408 -9.90332 -9.90152 -9.89896 -9.89796 -9.89555 -9.89224 -9.87949 -9.86749 -0.96318 -0.92214 -0.83536 -0.78255 -0.77423 -0.73379 -0.70933 -0.67094 -0.66518 -0.64940 -0.61866 -0.60304 -0.59288 -0.55682 -0.55067 -0.53670 -0.53396 -0.51967 -0.50256 -0.48611 -0.45724 -0.44183 -0.43703 -0.42642 -0.42377 -0.41523 -0.41187 -0.39758 -0.39447 -0.38011 -0.37537 -0.37055 -0.36452 -0.36240 -0.35263 -0.34810 -0.34240 -0.34052 -0.33624 -0.32469 -0.31966 -0.31773 -0.31272 -0.30426 -0.30255 -0.29274 -0.27614 -0.27484 -0.26742 -0.26583 -0.25297 -0.24430 -0.24080 -0.21531 -0.19261 -0.18635 -0.15066 -0.03508 -0.01895 0.03596 0.05991 0.06526 0.07769 0.08285 0.09045 0.09330 0.09502 0.09843 0.10786 0.11385 0.12073 0.12190 0.12529 0.12952 0.13325 0.14317 0.14848 0.14860 0.15620 0.15926 0.16048 0.16273 0.17428 0.17577 0.17708 0.18555 0.18804 0.19241 0.19364 0.19706 0.20078 0.20727 0.21246 0.21914 0.22684 0.23129 0.23203 0.23747 0.24295 0.25344 0.25564 0.26463 0.26876 0.27578 0.28112 0.28819 0.29305 0.29428 0.29772 0.30481 0.31171 0.31384 0.31708 0.32405 0.32606 0.33215 0.34242 0.34691 0.35334 0.35584 0.35912 0.36986 0.37683 0.38389 0.38910 0.38957 0.39149 0.39749 0.40867 0.41209 0.41702 0.42823 0.43263 0.43770 0.44210 0.45210 0.45464 0.45948 0.46541 0.47050 0.48037 0.48894 0.50159 0.51890 0.52899 0.54001 0.54728 0.55236 0.57314 0.57758 0.58329 0.59277 0.60851 0.63446 0.64308 0.66334 0.67435 0.70595 0.70884 0.71916 0.72488 0.72930 0.75673 0.76694 0.79671 0.81446 0.82928 0.87256 0.88103 0.89204 0.89698 0.90498 0.91628 0.93448 0.94306 0.95256 0.96669 0.96986 0.99330 0.99850 1.00800 1.01955 1.03630 1.05427 1.05540 1.06764 1.07717 1.08414 1.08895 1.09481 1.10739 1.11604 1.12077 1.13181 1.15479 1.16044 1.17955 1.19250 1.19620 1.21224 1.22508 1.23500 1.23649 1.26041 1.27908 1.29748 1.31393 1.33122 1.37454 1.38435 1.41481 1.44936 1.46330 1.51656 1.57705 1.68369 1.74056 1.88335 22.33929 22.46729 22.52355 22.54136 22.57318 22.59007 22.60700 22.62201 22.63059 22.64602 22.66430 22.67218 22.70269 22.71708 22.72228 22.73510 22.78679 22.81518 31.59215 41.52669 41.61160 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.282127 -0.439180 -0.062012 0.185253 -0.149374 -0.121457 -0.149445 -0.465074 -0.375847 -0.418348 -0.620619 -0.515088 -0.497152 0.318309 0.291164 -0.787179 -0.531421 -0.374906 0.268793 -0.530279 -0.426276 0.250644 0.210342 0.247629 0.239958 0.195240 0.162739 0.210068 0.201683 0.208128 0.224973 0.221465 0.241407 0.220219 0.226120 0.235418 0.203620 0.213647 0.264756 0.257095 0.231297 0.221568 0.194904 0.229052 0.218343 0.351952 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C C C C C C C C C C -0.282127 -0.087227 -0.062012 0.185253 0.101270 0.088884 0.098184 -0.029876 -0.003041 -0.008537 -0.174181 -0.053461 -0.035615 0.318309 0.291164 -0.105156 -0.274326 -0.143609 0.268793 0.115246 -0.207933 -0.00002 -4.35496715e-01 -1.01475175e+00 -5.22871096e-01 2.51041405e+02 -6.47914248e+00 1.98660493e+02 8.83005174e+00 1.05019881e+01 1.53141691e+02 -11.7615 -0.6749 -0.1634 -0.0256 7.4284 10.2184 25.2276 45.0107 65.4597 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 24.9038 44.6108 65.4027 71.2105 93.3507 106.3717 142.4183 154.1045 190.5790 198.4162 209.6380 229.6883 241.2116 249.9624 267.0212 289.3603 298.5779 312.5544 319.8740 339.1333 343.4265 367.0424 385.4055 396.4401 424.2473 440.2475 467.8995 474.0415 507.0755 532.0966 594.5209 620.5148 646.0371 693.9734 697.1041 706.8848 733.9969 767.7852 781.1970 790.8907 796.8574 807.2460 817.1220 871.7716 878.5001 883.8364 898.8685 914.8494 927.5748 935.4425 937.1773 974.5369 976.7691 1002.6083 1023.4427 1032.4701 1039.5578 1051.1639 1060.9281 1065.0599 1072.4551 1108.1706 1115.1190 1116.8394 1121.7577 1128.9734 1147.9854 1149.2481 1155.2900 1161.4083 1166.3528 1186.6054 1196.8482 1202.6721 1205.2087 1214.1907 1235.6179 1237.3450 1245.7783 1266.8424 1275.0004 1279.2272 1313.7358 1324.0237 1338.7857 1342.3318 1354.8185 1361.5593 1377.5298 1382.8321 1386.2633 1401.1563 1432.8515 1435.6899 1437.0349 1443.0921 1450.3160 1457.9741 1465.1623 1471.6961 1473.2555 1483.8078 1485.3077 1492.3441 1493.3161 1586.8757 1629.1236 2811.2542 2872.0768 2907.4107 2925.6964 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