Gaussian 09 GINC-KIMIK2034 CBGUSER 000135820 EM64L-G09RevD.01 11-Jul-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 347.1901031999997 0 1 AuxInfo=1/0/N:26,24,22,21,18,17,16,12,20,15,23,14,11,13,25,19,10,1,9,8,5,4,7,6,3,2/CRV:9.3,11.3,12.3,15.3,16.3,22.1,23.1,24.1/rA:51FOOO1OO1O1NNCCCCC3CCCCC3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s2s10;s10;s2s8s12;s4s10;s5s11;s14;s16;s17;s6s8s9;s8;s18;s21;s1s20;s22;s7s9s23;s24;s11;s12;s12;s13;s15;s15;s16;s16;s3;s17;s17;s18;s18;s20;s21;s21;s5;s22;s22;s9;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29777.inp" -scrdir="/scratch/" chk=000135820.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 000135820 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 19 16 16 16 16 16 16 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 15 15 16 16 16 17 17 17 18 18 18 20 20 21 21 21 22 22 22 23 24 24 24 26 26 26 23 11 13 10 35 14 15 43 19 25 13 19 20 19 25 46 11 12 14 15 27 13 28 29 30 16 31 32 17 33 34 18 36 37 21 38 39 23 40 22 41 42 24 44 45 25 26 47 48 49 50 51 1.3454 1.4456 1.4342 1.4225 0.972 1.2312 1.4158 0.9724 1.233 1.2263 1.4334 1.4182 1.3914 1.4038 1.3882 1.0163 1.526 1.5123 1.4966 1.5258 1.0962 1.5192 1.0955 1.0972 1.0965 1.5155 1.0921 1.0919 1.5255 1.0945 1.0959 1.5312 1.0966 1.0974 1.53 1.0967 1.0967 1.3312 1.0768 1.5297 1.097 1.0967 1.5284 1.0968 1.0969 1.4707 1.5202 1.0962 1.0962 1.0948 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 11 10 15 13 13 19 19 19 25 3 3 3 11 11 12 2 2 2 10 10 15 10 10 10 13 13 28 2 2 2 8 8 12 4 4 10 5 5 5 11 11 31 14 14 14 17 17 33 16 16 16 18 18 36 17 17 17 21 21 38 6 6 8 8 8 23 18 18 18 22 22 41 21 21 21 24 24 44 1 1 20 22 22 22 26 26 47 7 7 9 24 24 24 49 49 50 2 3 5 8 8 8 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 13 35 43 19 20 20 25 46 46 11 12 14 12 14 14 10 15 27 15 27 27 13 28 29 28 29 29 8 12 30 12 30 30 10 16 16 11 31 32 31 32 32 17 33 34 33 34 34 18 36 37 36 37 37 21 38 39 38 39 39 8 9 9 23 40 40 22 41 42 41 42 42 24 44 45 44 45 45 20 25 25 26 47 48 47 48 48 9 23 23 49 50 51 50 51 51 109.3253 108.9414 107.1994 121.3597 118.6498 119.9905 126.9066 116.4378 116.6556 108.918 110.035 105.959 102.9362 115.2033 113.747 105.5758 106.6666 106.0613 115.4276 112.6792 109.7321 102.0503 113.7126 111.5026 111.088 110.8754 107.6108 109.3605 107.309 107.3127 112.8346 109.6658 110.1808 121.2193 121.2252 117.5513 108.563 106.8324 109.275 111.0042 113.1371 107.8314 112.9998 109.7243 107.3979 108.7394 110.3464 107.4873 112.5375 109.5677 109.5234 109.6612 109.0643 106.2915 111.2523 109.4311 109.57 109.7494 109.5463 107.2027 123.5993 121.0462 115.3545 123.1366 118.8209 118.0386 111.3395 109.4954 109.6348 109.4876 109.6378 107.1512 111.3175 109.4865 109.6631 109.6619 109.4887 107.1291 122.4661 116.5782 120.9558 111.4996 109.8666 109.8624 109.0767 109.214 107.219 124.8047 121.5393 113.656 110.9937 111.0151 110.2659 108.3068 108.0809 108.0717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 13 13 13 11 11 11 35 35 35 43 43 43 19 19 19 20 20 20 13 13 20 20 13 13 19 19 25 25 46 46 19 19 46 46 3 3 3 12 12 12 14 14 14 3 3 3 11 11 11 14 14 14 3 3 11 11 12 12 2 2 2 10 10 10 27 27 27 10 10 10 28 28 28 29 29 29 4 4 4 10 10 10 14 14 14 33 33 33 34 34 34 16 16 16 36 36 36 37 37 37 17 17 17 38 38 38 39 39 39 8 8 40 40 18 18 18 41 41 41 42 42 42 21 21 21 44 44 44 45 45 45 1 1 20 20 22 22 22 47 47 47 48 48 48 2 2 2 2 2 2 3 3 3 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 11 11 11 13 13 13 10 10 10 15 15 15 13 13 13 13 13 13 19 19 19 19 20 20 20 20 19 19 19 19 25 25 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 26 10 15 27 8 12 30 11 12 14 11 31 32 2 12 30 2 12 30 6 9 6 9 23 40 23 40 6 8 6 8 7 23 7 23 2 15 27 2 15 27 2 15 27 13 28 29 13 28 29 13 28 29 4 16 4 16 4 16 5 31 32 5 31 32 5 31 32 2 8 30 2 8 30 2 8 30 17 33 34 17 33 34 18 36 37 18 36 37 18 36 37 21 38 39 21 38 39 21 38 39 22 41 42 22 41 42 22 41 42 1 25 1 25 24 44 45 24 44 45 24 44 45 26 47 48 26 47 48 26 47 48 7 9 7 9 49 50 51 49 50 51 49 50 51 -13.6363 109.6441 -133.4236 -131.8538 -9.1465 109.2542 -52.783 -164.9231 71.7028 179.5437 59.7665 -56.6388 -147.2857 93.3651 -29.864 32.732 -86.6172 150.1537 -0.0484 179.9942 179.9337 -0.0236 179.9947 -0.7453 0.0121 179.2721 -179.9396 0.019 0.0349 179.9934 179.9645 -0.0017 -0.0099 -179.9761 -85.9317 156.5394 29.3942 30.8319 -86.697 146.1578 155.2176 37.6887 -89.4565 80.8332 -38.8759 -160.7604 -35.1334 -154.8425 83.2731 -160.4707 79.8201 -42.0643 121.7383 -58.9955 -117.779 61.4872 0.7342 -179.9996 62.613 179.7515 -58.865 179.5291 -63.3325 58.051 -51.8557 65.2828 -173.3337 28.0555 148.5852 -88.4722 149.5924 -89.8779 33.0646 -90.7963 29.7334 152.6759 32.1614 153.6916 -89.7654 -147.1048 -25.5746 90.9685 -179.2954 58.421 -57.8051 58.6204 -63.6632 -179.8894 -59.0403 178.6761 62.45 -178.8092 59.747 -57.5272 -56.5784 -178.0221 64.7036 59.4395 -62.0042 -179.2785 -178.6584 -57.4434 59.8437 -57.4006 63.8145 -178.8985 60.0457 -178.7392 -61.4522 -179.9715 0.0067 0.7631 -179.2587 178.6404 -59.946 57.3255 57.4208 178.8343 -63.8942 -59.8634 61.5501 178.8216 178.6341 57.5808 -60.1424 57.3228 -63.7305 178.5464 -59.9493 178.9974 61.2743 0.0003 179.9677 -179.9792 -0.0118 60.2045 -60.3149 179.9437 -178.2826 61.198 -58.5434 -61.3959 178.0847 58.3433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 302 306 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 15977 LenP2D= 48779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.14D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 302 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00270 0.00354 0.00369 0.00378 0.00390 0.00453 0.00498 0.00566 0.00723 0.01121 0.01203 0.01383 0.01437 0.01563 0.01584 0.01711 0.01744 0.02027 0.02080 0.02359 0.02667 0.02980 0.03369 0.03474 0.03481 0.03500 0.03562 0.03563 0.03883 0.03978 0.04258 0.04524 0.04803 0.04816 0.04822 0.04835 0.04875 0.05162 0.05232 0.05547 0.05605 0.05617 0.05772 0.05869 0.06075 0.06270 0.07029 0.07483 0.08157 0.08304 0.08393 0.08408 0.08435 0.08451 0.08464 0.08954 0.09320 0.09718 0.11515 0.12094 0.12151 0.12265 0.12271 0.12296 0.12321 0.13389 0.13558 0.15682 0.15941 0.15997 0.16001 0.16018 0.16154 0.16484 0.17675 0.18240 0.18543 0.21704 0.21803 0.21882 0.21902 0.21907 0.22050 0.22168 0.22836 0.23098 0.23434 0.24468 0.24916 0.25078 0.25161 0.25401 0.25540 0.27001 0.28251 0.29334 0.29426 0.29499 0.29575 0.29698 0.30093 0.30334 0.30486 0.30856 0.32308 0.33365 0.33746 0.33940 0.33974 0.34026 0.34032 0.34040 0.34048 0.34051 0.34056 0.34088 0.34094 0.34113 0.34138 0.34182 0.34203 0.34265 0.34266 0.34305 0.34398 0.34458 0.34599 0.35597 0.36769 0.38236 0.39025 0.40740 0.41731 0.42438 0.43141 0.44102 0.44972 0.47427 0.47735 0.52666 0.53122 0.54420 0.57648 0.88474 0.90437 0.92182 RFO step: Lambda=-1.07816301D-07. 1 2 3 0.00151354 0.00000189 0.00000000 0.00000073 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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1.97758 1.90868 1.90885 1.90533 1.90522 1.85411 2.08899 2.04623 2.14791 1.97141 1.90538 1.90528 1.91201 1.91164 1.85445 2.11718 2.22754 1.93845 1.93709 1.93727 1.94636 1.87807 1.88101 1.88125 -0.54398 1.62171 -2.60354 -1.94808 0.19220 2.31235 -0.74352 -2.65456 1.49058 3.04790 0.98209 -1.12068 -2.96201 1.24093 -0.92007 0.12410 -1.95615 2.16604 -0.03496 3.11047 -3.12068 0.02474 -3.11462 0.02089 -0.03231 3.10319 3.14019 -0.00528 0.00197 3.13968 3.13932 -0.00634 -0.00566 3.13187 -1.27320 2.88002 0.68874 0.67286 -1.45710 2.63480 2.80164 0.67167 -1.51961 1.45446 -0.62930 -2.73738 -0.55621 -2.63998 1.53513 -2.70329 1.49613 -0.61195 2.87379 -0.25872 -1.21297 1.93771 0.81189 -2.32062 0.94978 3.03889 -1.16761 2.98942 -1.20466 0.87202 -1.06785 1.02126 3.09794 0.24432 2.33883 -1.83562 2.31902 -1.86966 0.23908 -1.83004 0.26447 2.37321 0.00549 2.16293 -2.16393 3.13766 -0.98809 0.96823 3.13300 0.99488 -1.01889 0.99562 -1.14250 3.12691 -1.01704 3.12802 1.11425 3.12972 1.00182 -1.02605 -1.01908 3.13620 1.10834 1.00689 -1.12102 3.13430 3.13381 -1.01902 1.00289 -1.01779 1.11257 3.13448 1.00212 3.13247 -1.12880 -3.13305 0.01888 0.01499 -3.11626 3.13885 -1.01459 1.00912 1.00873 3.13848 -1.12100 -1.01324 1.11650 3.14021 3.13942 1.00769 -1.01259 1.00781 -1.12392 3.13898 -1.01201 3.13945 1.11917 0.00535 -3.13187 3.13683 -0.00038 1.04440 -1.04335 -3.14128 -3.11079 1.08466 -1.01328 -1.08321 3.11223 1.01430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000012 0.006805 0.001513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.372397e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 15 15 16 16 16 17 17 17 18 18 18 20 20 21 21 21 22 22 22 23 24 24 24 26 26 26 23 11 13 10 35 14 15 43 19 25 13 19 20 19 25 46 11 12 14 15 27 13 28 29 30 16 31 32 17 33 34 18 36 37 21 38 39 23 40 22 41 42 24 44 45 25 26 47 48 49 50 51 1.3971 1.4858 1.4547 1.4716 0.9907 1.2606 1.4698 0.99 1.2636 1.259 1.5109 1.4127 1.3936 1.4047 1.4325 1.0255 1.5654 1.5474 1.5548 1.538 1.1055 1.5541 1.0989 1.1019 1.1011 1.5187 1.1083 1.1074 1.5391 1.1134 1.1092 1.5445 1.1073 1.1069 1.5453 1.1103 1.1108 1.3701 1.0968 1.5452 1.1099 1.1101 1.5459 1.1104 1.1103 1.4651 1.544 1.1092 1.1091 1.1065 1.1065 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 11 10 15 13 13 19 19 19 25 3 3 3 11 11 12 2 2 2 10 10 15 10 10 10 13 13 28 2 2 2 8 8 12 4 4 10 5 5 5 11 11 31 14 14 14 17 17 33 16 16 16 18 18 36 17 17 17 21 21 38 6 6 8 8 8 23 18 18 18 22 22 41 21 21 21 24 24 44 1 1 20 22 22 22 26 26 47 7 7 9 24 24 24 49 49 50 2 3 5 8 8 8 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 13 35 43 19 20 20 25 46 46 11 12 14 12 14 14 10 15 27 15 27 27 13 28 29 28 29 29 8 12 30 12 30 30 10 16 16 11 31 32 31 32 32 17 33 34 33 34 34 18 36 37 36 37 37 21 38 39 38 39 39 8 9 9 23 40 40 22 41 42 41 42 42 24 44 45 44 45 45 20 25 25 26 47 48 47 48 48 9 23 23 49 50 51 50 51 51 109.0794 110.5861 109.3766 115.6333 121.8319 122.4543 128.7285 115.4668 115.8045 110.2493 105.2565 111.5626 102.1874 114.1887 112.6815 102.727 112.0398 104.9711 115.0861 112.679 108.7994 103.6788 110.5495 110.3491 111.3134 111.7744 109.0988 108.8167 107.398 108.5317 112.9894 106.823 112.1746 119.3893 122.9121 117.6966 105.7368 111.1791 111.566 109.1685 111.3146 107.8813 114.1725 108.3688 107.6375 110.4828 111.4642 104.1784 112.2291 109.6008 109.0989 109.9833 109.9474 105.7733 112.9673 109.5384 109.5663 109.1639 109.1292 106.2526 122.4522 123.5552 113.9921 120.6717 116.7253 122.6021 113.2455 109.2603 109.3021 109.2827 109.2848 106.2248 113.3079 109.3602 109.3678 109.1677 109.161 106.2318 119.6862 117.245 123.0663 112.9517 109.1709 109.1649 109.5503 109.5295 106.2515 121.3048 127.6298 111.0652 110.9854 110.9984 111.5179 107.6058 107.774 107.7884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 13 13 13 11 11 11 35 35 35 43 43 43 19 19 19 20 20 20 13 13 20 20 13 13 19 19 25 25 46 46 19 19 46 46 3 3 3 12 12 12 14 14 14 3 3 3 11 11 11 14 14 14 3 3 11 11 12 12 2 2 2 10 10 10 27 27 27 10 10 10 28 28 28 29 29 29 4 4 4 10 10 10 14 14 14 33 33 33 34 34 34 16 16 16 36 36 36 37 37 37 17 17 17 38 38 38 39 39 39 8 8 40 40 18 18 18 41 41 41 42 42 42 21 21 21 44 44 44 45 45 45 1 1 20 20 22 22 22 47 47 47 48 48 2 2 2 2 2 2 3 3 3 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 11 11 11 13 13 13 10 10 10 15 15 15 13 13 13 13 13 13 19 19 19 19 20 20 20 20 19 19 19 19 25 25 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 10 15 27 8 12 30 11 12 14 11 31 32 2 12 30 2 12 30 6 9 6 9 23 40 23 40 6 8 6 8 7 23 7 23 2 15 27 2 15 27 2 15 27 13 28 29 13 28 29 13 28 29 4 16 4 16 4 16 5 31 32 5 31 32 5 31 32 2 8 30 2 8 30 2 8 30 17 33 34 17 33 34 18 36 37 18 36 37 18 36 37 21 38 39 21 38 39 21 38 39 22 41 42 22 41 42 22 41 42 1 25 1 25 24 44 45 24 44 45 24 44 45 26 47 48 26 47 48 26 47 48 7 9 7 9 49 50 51 49 50 51 49 50 -31.1517 92.929 -149.1578 -111.6054 11.0215 132.5009 -42.7055 -152.2085 85.2741 174.7522 56.3914 -64.087 -169.7747 71.0351 -52.786 7.0398 -112.1504 124.0285 -2.021 178.235 -178.8137 1.4423 -178.4645 1.1988 -1.8683 177.795 179.9178 -0.3415 0.12 179.8607 179.823 -0.3244 -0.3798 179.4729 -72.9902 164.9704 39.431 38.5169 -83.5225 150.9381 160.4874 38.448 -87.0914 83.3819 -36.0071 -156.786 -31.8276 -151.2166 88.0045 -154.8243 85.7867 -34.9921 164.5802 -14.9212 -69.5833 110.9153 46.4282 -133.0732 54.4042 174.0962 -66.9194 171.2729 -69.035 49.9493 -61.2041 58.4879 177.4723 13.9681 133.975 -105.2004 132.8327 -107.1604 13.6642 -104.8877 15.1192 135.9439 0.3241 123.9101 -123.9794 179.8066 -56.6074 55.5031 179.5648 57.0562 -58.3266 57.1264 -65.3822 179.235 -58.2036 179.2879 63.905 179.3347 57.416 -58.771 -58.3736 179.7077 63.5207 57.71 -64.2087 179.6043 179.5891 -58.3512 57.4964 -58.2818 63.7778 179.6254 57.4494 179.5091 -64.6433 -179.4932 1.1 0.8638 -178.5431 179.8431 -58.1297 57.819 57.7959 179.8231 -64.2282 -58.0545 63.9727 179.9214 179.8834 57.7446 -58.0089 57.7488 -64.3899 179.8566 -57.9773 179.884 64.1304 0.3727 -179.4683 179.7931 -0.0479 59.8412 -59.7775 -179.9817 -178.2332 62.1481 -58.0561 -62.0617 178.3197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.1901031999997 AuxInfo=1/0/N:26,24,22,21,18,17,16,12,20,15,23,14,11,13,25,19,10,1,9,8,5,4,7,6,3,2/CRV:9.3,11.3,12.3,15.3,16.3,22.1,23.1,24.1/rA:51FOOO1OO1O1NNCCCCC3CCCCC3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s2s10;s10;s2s8s12;s4s10;s5s11;s14;s16;s17;s6s8s9;s8;s18;s21;s1s20;s22;s7s9s23;s24;s11;s12;s12;s13;s15;s15;s16;s16;s3;s17;s17;s18;s18;s20;s21;s21;s5;s22;s22;s9;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4407962 0.0651649 0.0608660 -18.76369 -18.75531 -14.08385 -14.06690 -10.06270 -10.02711 -10.01163 -10.01117 -10.00111 -9.99689 -9.98865 -9.97517 -9.97300 -9.92922 -9.92494 -9.91059 -9.90202 -9.89469 -9.89048 -9.88945 -9.87952 -1.14851 -1.02541 -1.01403 -1.00053 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0.02892 0.00039 0.02751 -0.01175 -0.00183 0.05305 0.06608 -0.00564 -0.04657 0.03541 0.01566 -0.01073 -0.02559 -0.00304 -0.00763 0.01546 0.01665 -0.00122 -0.00142 -0.05518 -0.03794 0.00768 0.04467 -0.00805 -0.06039 -0.07059 0.11108 0.09673 -0.04833 -0.00907 -0.06707 -0.11723 -0.01535 0.02225 0.07631 0.06064 -0.09021 -0.01005 -0.04289 0.00508 0.02739 -0.07850 -0.04776 0.05458 0.03188 0.05370 0.00988 0.61803 -0.81264 -0.00302 -0.09841 0.33483 -0.09532 0.14265 -0.04337 -0.30066 -0.11542 0.47676 0.35083 0.43602 -0.28252 0.27677 0.26472 -0.29567 0.11086 -0.17624 -0.03224 -0.04172 -0.13440 0.11161 0.05118 -0.03634 -0.01565 -0.00366 0.00400 0.00030 0.00476 0.00072 0.00050 -0.00129 0.00152 0.00231 0.00453 0.01049 0.00069 0.00261 0.00459 -0.00673 -0.00317 0.00627 -0.00063 0.00714 -0.00320 0.00202 -0.00109 0.00193 0.00023 0.00013 0.00017 0.00021 -0.00026 0.00015 -0.00007 -0.00011 0.00009 -0.00011 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00006 0.00005 0.00024 0.00008 0.00003 0.00016 0.00006 0.00003 0.00003 0.00026 0.00013 0.00029 0.00025 0.00082 0.00048 -0.00058 0.00306 0.00003 -0.00048 0.00020 0.00043 0.00033 0.00069 0.00043 -0.00030 -0.00026 -0.00277 -0.00097 -0.00225 -0.00154 0.00017 0.00424 0.00192 -0.00426 0.00800 0.00693 0.00800 -0.00176 -0.01504 -0.00004 0.00990 -0.00901 0.00082 -0.01926 0.00416 0.00036 -0.00110 0.00246 0.00137 0.00056 -0.00016 0.00016 -0.00036 -0.00098 -0.00334 -0.00270 0.00503 -0.01288 0.01017 0.00645 0.07175 0.02113 -0.04293 -0.00474 -0.02401 -0.01904 -0.02764 0.00356 -0.06946 -0.02780 0.02767 0.08383 -0.03235 -0.00604 0.02976 -0.01401 -0.05343 -0.01014 0.00701 0.02728 0.00068 -0.03612 -0.13217 0.00205 0.00116 -0.00187 0.00013 0.00049 -0.00652 -0.00299 -0.00423 0.00076 0.00080 -0.00217 -0.00547 -0.00286 0.00549 0.01734 0.01622 0.00090 0.06889 0.00830 -0.36452 0.14730 -0.27718 -0.04982 -0.06381 -0.02137 -0.02699 -0.07673 -0.13644 -0.01811 0.15664 0.24242 -0.77020 0.56425 0.58530 -0.00334 0.47474 -0.15371 -0.52389 -0.17268 -0.01778 0.02832 -0.14375 0.47417 0.05822 -0.26680 0.10306 -0.22635 -0.24351 0.57562 -0.93392 -0.46278 0.59539 0.44193 -0.07339 0.61384 0.08028 0.48531 0.33521 -0.33619 0.42991 -0.28576 -0.18992 -0.00672 -0.02157 -0.09770 0.03781 0.17713 -0.17713 -0.14684 0.46480 0.45399 -0.33266 0.18028 0.66765 -0.04086 0.15409 0.18250 -0.16254 -0.53534 -0.02605 -0.35991 -0.00882 -0.07661 0.41837 0.64226 0.30105 0.16774 -0.45776 0.14817 -0.27534 0.19621 -0.09241 0.07167 -0.00769 0.08896 0.20851 0.08713 0.05121 -0.09578 0.29469 -0.45666 0.36610 -0.01261 0.31277 0.31989 0.23282 0.13714 0.00043 -0.53513 -0.22675 0.63939 0.31370 -0.00242 -0.03221 0.07673 0.01175 0.14026 0.24337 0.36396 0.01782 -0.08490 0.13360 0.05762 -0.21639 0.00265 0.03273 0.37250 -0.24718 -0.05277 0.08581 0.08974 0.29747 0.54802 0.15153 -0.02673 0.06495 0.27449 0.33841 -0.50199 -0.60112 0.32691 0.10002 0.32683 0.59385 0.03604 -0.07161 -0.22430 -0.22195 0.37115 0.05190 0.05998 0.08565 0.00708 0.19677 0.07746 -0.12221 -0.10652 -0.13838 -0.02615 -1.18578 1.57622 0.01017 0.17300 -0.71393 0.21930 -0.34206 0.11166 0.83105 0.28283 -1.09449 -0.72202 -0.62786 0.32256 -0.28170 -0.28027 0.09620 -0.07253 -0.18394 -0.05376 -0.00410 -0.07798 0.06026 0.09307 -0.01926 -0.04901 0.01343 -0.00669 -0.00078 -0.02386 0.00580 -0.00215 0.00484 -0.00872 -0.01309 -0.02525 -0.05601 -0.00328 -0.01402 -0.02203 0.03352 0.01921 -0.04048 0.00538 -0.07172 0.06675 -0.03723 0.04725 0.00257 0.00023 -0.00076 -0.00078 -0.00114 0.00122 -0.00135 0.00152 0.00083 -0.00063 0.00061 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -8.3535 -0.4251 -1.4015 8.4809 -175.3464 -166.2348 -164.5678 -11.1877 2.5035 0.9937 -6.6301 2.4816 4.1485 -11.1877 2.5035 0.9937 -75.2594 17.5820 8.4503 -67.1570 -113.9868 -17.2867 39.8576 -13.1381 -22.5172 -24.8362 -20892.7458 -2167.7357 -927.0989 -555.0434 -331.6629 82.6623 -48.7903 54.7391 38.5959 -4112.1065 -3434.8077 -471.7524 -153.5441 -40.7351 21.5479 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.1901031999997 AuxInfo=1/0/N:26,24,22,21,18,17,16,12,20,15,23,14,11,13,25,19,10,1,9,8,5,4,7,6,3,2/CRV:9.3,11.3,12.3,15.3,16.3,22.1,23.1,24.1/rA:51FOOO1OO1O1NNCCCCC3CCCCC3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s2s10;s10;s2s8s12;s4s10;s5s11;s14;s16;s17;s6s8s9;s8;s18;s21;s1s20;s22;s7s9s23;s24;s11;s12;s12;s13;s15;s15;s16;s16;s3;s17;s17;s18;s18;s20;s21;s21;s5;s22;s22;s9;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4792862 0.0576926 0.0565971 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= 279 280 281 282 283 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 15541 LenP2D= 47372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.66D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 279 279 279 279 279 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1321.19016457241 -1320.85399704824 0.336167524163 -1321.62215256345 -0.768155515210 -1321.71925899981 -0.097106436353 -1321.81037755786 -0.091118558051 -1321.83833329912 -0.027955741260 -1321.84102658321 -0.002693284092 -1321.84124115077 -0.000214567565 -1321.84126782558 -0.000026674810 -1321.84148313682 -0.000215311235 -1321.84148560879 -0.000002471968 -1321.84148413784 0.000001470949 -1321.84148764823 -0.000003510394 -1321.84148785400 -0.000000205769 -1321.84148786291 -0.000000008905 -1321.84148786315 -0.000000000241 -1321.84148786321 -0.000000000068 -1321.84148786321 0.000000000001 -1321.84148786 18 1.317728863642e+03 -7.914105215272e+03 2.863956911633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 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. -3.28651286e+00 -1.67231986e-01 -5.51407601e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 9 8 8 8 8 8 8 7 7 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 -0.004969481 0.034856410 -0.001558025 0.010048321 0.004328904 -0.019176880 0.013644480 -0.035457542 -0.001974802 0.003216975 0.005777159 0.040590460 0.012220282 0.004875140 -0.029804336 -0.000124572 -0.039030131 0.000301274 0.046408052 0.021851541 0.017679982 0.030489537 0.022859286 0.006242710 -0.007912400 -0.004420159 -0.002785599 0.001335382 0.011352105 0.006324276 -0.000582551 0.025920716 -0.003251897 0.003884497 -0.005943372 0.006789718 0.001319103 -0.030110270 -0.002697761 -0.016947145 0.010208001 -0.012591339 -0.017386376 -0.006843590 0.009718704 0.002500252 -0.000554398 -0.001094026 -0.004366120 -0.004460271 0.003386054 0.006373841 0.004274891 0.005276615 -0.005285249 0.016639258 -0.004507431 -0.022037740 -0.004700620 -0.004872932 -0.001435038 -0.007395015 -0.007079396 0.002943513 0.006332546 0.008001883 0.027367169 -0.026157514 0.010736210 -0.001903814 -0.002748525 -0.004434791 -0.031791574 0.009930477 -0.012239542 -0.005703794 0.003271769 0.001656830 -0.007161149 -0.000196838 -0.003979731 -0.002726931 -0.003331506 0.000977652 -0.003552358 0.002326093 0.002287034 0.007717966 -0.004239457 0.002268364 -0.013526274 -0.006204683 0.009596490 0.005954279 -0.005355914 0.014110413 0.000524653 -0.000773807 -0.010645239 -0.005073894 -0.007687224 -0.000600393 -0.011379497 -0.003833957 -0.013349546 0.002770057 0.007435624 -0.000089762 0.001286932 -0.000862573 0.005282107 -0.003219320 -0.007238615 -0.000203350 -0.000453227 0.001076762 -0.008460439 -0.009014247 -0.002218393 -0.007257663 -0.000247155 -0.000931270 0.007528856 0.002630592 0.007423769 0.000160767 -0.002103974 0.017029210 -0.002545765 -0.000141161 0.001292773 -0.007871982 -0.002751679 -0.007290864 -0.000213187 0.004950270 -0.005643569 0.001744929 0.004171536 0.006953594 0.000911253 0.001072516 -0.001306444 0.007765704 -0.003527543 -0.006386534 -0.000509726 -0.000530878 0.001428314 -0.007121027 -0.006975063 0.003878714 0.001578283 0.046408052 0.011856574 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1321.88146414978 -1321.88150529772 -0.000041147943 -1321.88150523498 0.000000062736 -1321.88150545253 -0.000000217551 -1321.88150553567 -0.000000083135 -1321.88150555645 -0.000000020779 -1321.88150555750 -0.000000001054 -1321.88150555759 -0.000000000094 -1321.88150555764 -0.000000000045 -1321.88150556 9 1.315768103118e+03 -7.822737507804e+03 2.819963668511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.287252 -18.806091 -18.797989 -18.791843 -18.789007 -18.762567 -18.757033 -14.085344 -14.065721 -10.059715 -10.031622 -10.022380 -10.019505 -10.006890 -10.004367 -9.997828 -9.977822 -9.977434 -9.932103 -9.929225 -9.907504 -9.902275 -9.895710 -9.893092 -9.892820 -9.883585 -1.117974 -1.008126 -0.995045 -0.985038 -0.967022 -0.964178 -0.955900 -0.909381 -0.864220 -0.756522 -0.749977 -0.746327 -0.721137 -0.719465 -0.685056 -0.657845 -0.646951 -0.635941 -0.610926 -0.591519 -0.573931 -0.564018 -0.538711 -0.531177 -0.526011 -0.520709 -0.517460 -0.507832 -0.485686 -0.472368 -0.467289 -0.456748 -0.452469 -0.446813 -0.435000 -0.429235 -0.426608 -0.421543 -0.410774 -0.406481 -0.396759 -0.393402 -0.386434 -0.383759 -0.382119 -0.374180 -0.370566 -0.366406 -0.359769 -0.355205 -0.351188 -0.338778 -0.337187 -0.334706 -0.332666 -0.328884 -0.318068 -0.312988 -0.308465 -0.305303 -0.302262 -0.289732 -0.287454 -0.279677 -0.279241 -0.275180 -0.260921 -0.255673 -0.254989 -0.247661 -0.225814 -0.224919 -0.214894 -0.101736 -0.085721 -0.047743 -0.005963 0.007798 0.017052 0.034807 0.050606 0.051629 0.057714 0.067813 0.070329 0.078770 0.080529 0.085284 0.096990 0.097536 0.106291 0.106934 0.112610 0.114059 0.116921 0.126068 0.128919 0.132828 0.136401 0.137778 0.144186 0.145571 0.154026 0.157036 0.160588 0.163723 0.169684 0.174484 0.177493 0.181982 0.187042 0.190580 0.192261 0.194766 0.201059 0.204099 0.207472 0.213163 0.218046 0.224964 0.232155 0.233935 0.237685 0.243126 0.250064 0.251094 0.253567 0.262507 0.268399 0.272779 0.274713 0.279447 0.280544 0.293400 0.296109 0.300980 0.302184 0.308395 0.309289 0.314295 0.319351 0.330391 0.332949 0.342937 0.348511 0.351777 0.359625 0.365153 0.367059 0.375886 0.381402 0.383062 0.395485 0.401411 0.408565 0.410642 0.418961 0.428726 0.431583 0.433117 0.448828 0.453781 0.461339 0.470589 0.472598 0.482431 0.487748 0.495655 0.497711 0.510552 0.517606 0.525075 0.532698 0.536665 0.543456 0.552234 0.559909 0.577637 0.588459 0.607833 0.616717 0.623868 0.632308 0.649150 0.667790 0.693949 0.706968 0.719828 0.747159 0.755262 0.765036 0.773056 0.785894 0.797205 0.801333 0.807578 0.815945 0.826285 0.834902 0.836079 0.857231 0.862429 0.872556 0.880310 0.892425 0.899982 0.908991 0.922368 0.931546 0.943406 0.948413 0.959451 0.963821 0.969158 0.977300 0.981031 0.995269 0.996499 1.001627 1.011754 1.034453 1.042103 1.058260 1.067004 1.074608 1.080452 1.088540 1.091374 1.105415 1.112187 1.123710 1.136214 1.138848 1.148586 1.160755 1.168096 1.175750 1.184629 1.198543 1.208321 1.214235 1.228103 1.242139 1.308541 1.318767 1.364336 1.377587 1.420621 1.460469 1.513230 1.529232 1.660955 1.671228 1.694602 1.721564 1.751919 1.827174 1.934141 22.274919 22.365053 22.403954 22.491217 22.500089 22.511682 22.520533 22.560117 22.580658 22.603372 22.610427 22.637673 22.641265 22.661077 22.664487 22.674562 22.680870 31.436335 31.468202 41.463414 41.512321 41.536955 41.540058 41.546567 41.556040 52.979882 37.167747 29.116630 29.117012 29.118737 29.116372 29.117443 29.117333 22.044508 22.043809 15.958584 15.957050 15.960164 15.954829 15.958008 15.955924 15.957729 15.954148 15.958337 15.954508 15.955273 15.957767 15.958085 15.958077 15.959082 15.958108 15.957704 3.657647 2.193095 2.343055 2.602742 2.575030 2.589934 2.583362 2.284923 2.193947 1.804852 1.782251 1.414899 1.384851 1.790239 1.434559 1.761209 1.659940 1.513239 1.795179 1.641741 1.769252 1.503114 1.618410 1.411167 1.676580 1.506863 1.327962 1.496897 1.417389 1.608938 1.549254 2.273026 1.331722 0.966423 1.408779 1.733535 1.560434 1.090960 1.762225 1.556498 1.842624 1.216593 1.635562 2.164216 1.483708 2.509158 1.293331 1.285081 1.480014 1.774967 1.529664 1.410668 1.547501 2.789351 1.318627 2.148577 1.940418 2.042376 1.244372 1.220279 2.079748 1.063462 1.189112 1.065149 2.104903 1.646752 2.310694 2.203225 2.225401 2.347848 2.365328 2.458909 2.137342 2.043057 1.964879 2.283259 1.675121 1.711105 2.585335 1.845900 2.208028 1.757470 1.818807 1.403811 1.711472 1.600312 1.176405 1.161474 1.610072 1.700637 1.424362 1.213867 1.755611 1.640160 1.460455 1.596703 1.420571 2.384804 1.626608 1.514760 1.559986 1.197105 1.474532 1.505077 1.544016 1.524024 1.885678 0.837750 1.402451 1.474819 1.134402 1.396486 1.378845 1.794265 1.693782 1.564172 1.445273 1.501254 1.596846 1.489259 1.737274 1.735868 1.427374 2.089638 1.871774 1.502871 1.804558 1.694114 1.679769 1.513619 1.269828 1.611925 1.393931 1.852627 1.320129 1.811136 2.093125 1.721343 1.868434 1.642579 1.558877 2.090748 1.915133 1.803231 1.830112 1.865738 1.846898 1.572645 1.698098 1.811521 1.712790 2.144791 2.441469 2.166685 2.274329 1.798255 2.042007 2.202597 2.031112 2.288961 2.090406 2.900859 2.063322 2.463066 1.926627 1.758433 2.832127 2.476741 2.749323 2.845051 2.063647 2.349815 2.074243 2.366110 2.274736 1.811028 1.713788 2.260758 2.055729 2.097245 2.140400 2.161672 2.469374 2.322933 2.277879 2.422473 2.581322 2.461652 2.316452 2.659136 2.714925 2.801157 2.758054 2.636345 2.691479 2.616822 2.626806 2.897552 2.876387 3.044084 2.827637 2.731867 2.874216 3.002601 2.919378 2.846297 2.933017 2.956588 3.025672 3.067155 2.986622 3.075409 3.049782 3.027868 2.649140 2.724775 2.937122 3.021176 3.070928 3.001036 2.945881 2.708558 2.758780 2.832985 2.773896 2.584647 2.850693 2.771433 2.726161 2.737341 2.843612 3.094435 2.697445 2.565074 2.624916 2.676810 2.877296 2.773804 2.852729 2.919921 2.934505 2.825788 2.852799 2.895391 2.989515 3.509631 3.317016 2.940011 3.622872 3.168459 3.174227 4.893862 4.968455 5.187175 5.200816 5.009664 5.324721 6.410830 57.402975 57.400583 57.413718 57.405916 57.413256 57.392790 57.412445 57.413284 57.405915 57.403672 57.393905 57.392780 57.384534 57.394009 57.380638 57.374105 57.376452 80.074742 80.074986 105.849558 105.846557 105.842436 105.842845 105.842993 105.841214 135.434486 1.315768103118D+03 PT11151.400S 2017-07-11T05:13:17.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13095 0.86133 1.02755 0.90753 1.42626 1.10220 1.40738 0.48133 0.30834 0.48902 1.13232 0.85934 0.94391 0.90805 0.97927 1.28431 1.17807 0.18113 0.40335 0.35516 1.13228 0.85942 0.94201 0.92754 1.19793 1.09399 1.17485 0.38657 0.34975 0.35116 1.13250 0.85915 0.97678 0.85510 1.35869 0.94233 1.08451 0.42352 0.33205 0.19068 1.13229 0.85950 0.94315 0.90795 1.33945 1.00016 1.12674 0.49907 0.20759 0.39052 1.13247 0.85922 0.97155 0.84587 1.26970 1.04586 1.08688 0.41697 0.21121 0.38802 1.13248 0.85919 0.97526 0.84312 1.14332 1.21807 1.03423 0.29435 0.35302 0.35108 1.15911 0.83108 0.82593 0.67582 1.00110 0.97069 1.15244 0.10734 0.03636 0.39013 1.15915 0.83107 0.83263 0.70984 1.01408 0.98738 1.13926 0.23243 0.04916 0.43098 1.17431 0.81372 0.74330 0.51867 0.93278 0.76612 0.88591 0.08770 -0.04441 -0.05036 1.17439 0.81386 0.74809 0.55730 0.73800 0.91346 0.92846 0.03194 0.07895 0.15652 1.17417 0.81407 0.72595 0.64152 0.84221 0.96928 0.90703 0.05532 0.32639 0.11006 1.17435 0.81400 0.75027 0.55556 0.83466 0.90490 0.83514 0.00078 0.13135 0.08184 1.17458 0.81362 0.79080 0.35958 0.94769 0.65995 0.87278 0.06502 0.16887 0.01531 1.17429 0.81412 0.74354 0.62387 0.96123 0.85344 0.82178 0.24306 0.09229 0.09183 1.17420 0.81407 0.72369 0.65155 0.88200 0.92206 0.90631 0.10506 0.22360 0.18450 1.17424 0.81417 0.72441 0.61408 0.86594 0.89395 0.91913 0.05491 0.14762 0.17286 1.17426 0.81419 0.72430 0.60759 0.86882 0.90652 0.89979 0.06149 0.16282 0.16870 1.17438 0.81440 0.79090 0.10600 0.83984 0.87742 0.81278 0.17970 0.03661 0.15618 1.17423 0.81413 0.75964 0.41881 0.98134 0.83985 0.83307 0.12463 0.01597 0.19980 1.17426 0.81419 0.72522 0.60487 0.87462 0.89822 0.90232 0.06176 0.16393 0.16741 1.17427 0.81421 0.72613 0.59793 0.87096 0.90345 0.89892 0.05700 0.15984 0.16325 1.17421 0.81409 0.76072 0.30666 0.95156 0.72040 0.91311 0.01361 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1.17433 0.81413 0.76197 0.49343 0.88274 0.81221 0.91426 0.08355 0.08764 0.16187 1.17431 0.81421 0.72364 0.62044 0.85985 0.89611 0.89676 0.04736 0.16999 0.17160 1.17432 0.81423 0.72467 0.61311 0.85819 0.89614 0.89533 0.04409 0.16746 0.16525 1.17432 0.81412 0.75947 0.35961 0.90153 0.75009 0.88801 0.05045 0.07943 0.06705 1.17431 0.81428 0.72439 0.60788 0.85320 0.89805 0.89805 0.04406 0.17100 0.17172 1.17450 0.81412 0.79089 0.22986 0.83591 0.81466 0.85543 0.09708 0.13389 0.14963 1.17426 0.81436 0.72488 0.68470 0.87615 0.91116 0.91184 0.15489 0.22100 0.22206 0.51371 0.23018 0.50614 0.19719 0.50749 0.21753 0.51329 0.19374 0.51308 0.25934 0.51342 0.24531 0.50606 0.26394 0.50170 0.21283 0.48644 0.17027 0.51232 0.27454 0.51156 0.26603 0.51350 0.29257 0.51373 0.29970 0.48991 0.15846 0.51328 0.29190 0.51341 0.29480 0.48502 0.15381 0.51352 0.29965 0.51342 0.29764 0.48038 0.15328 0.51412 0.29046 0.51406 0.28921 0.51086 0.27888 0.51093 0.27971 0.51126 0.27131 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 F O O O O O O N N 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 -0.168620 -0.241618 -0.424978 -0.194951 -0.449631 -0.259979 -0.222615 -0.187600 -0.407545 0.106892 -0.126590 -0.531487 -0.019551 0.142018 -0.378997 -0.552504 -0.370235 -0.368694 0.227029 -0.186142 -0.374278 -0.352790 0.155922 -0.356926 0.104039 -0.695299 0.256109 0.296673 0.274976 0.292971 0.227578 0.241276 0.229996 0.285477 0.343297 0.213140 0.222409 0.193935 0.186572 0.351622 0.194818 0.191791 0.361172 0.186835 0.188944 0.366334 0.195419 0.196732 0.210259 0.209363 0.217435 0.00000 -3.24016314e+00 3.12473348e-02 -1.18124874e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2357 0.0794 -3.0024 8.7663 -191.3046 -159.7190 -157.8165 -9.9706 -1.2887 -3.2076 -21.6912 9.8944 11.7969 -9.9706 -1.2887 -3.2076 -242.0903 41.7753 5.1358 3.5955 -116.8403 -49.7512 1.1110 -14.8609 -26.9198 -11.6383 -24410.4540 -1377.3623 -1330.1834 -890.6482 -459.7237 72.7562 48.4542 160.1995 104.0934 -4093.7573 -3962.5716 -464.0839 -136.9664 -46.7396 -27.6667 0 -1321.8815056 7.749E-9 2.421E-5 -16.1269001,7.3562134,8.7706867,-7.4128698,-0.9580934,-2.3847462 C01 [X(C17H25F1N2O6)] -3.2401631 0.0312473 -1.1812487 @ -0.000007077 -0.000019293 0.000003683 -0.000027644 0.000025542 0.000012509 -0.000041345 0.000037199 -0.000004432 0.000001319 0.000020411 0.000034873 0.000007573 0.000022154 0.000026669 0.000010711 0.000008766 -0.000013399 0.000007838 -0.000020629 -0.000033045 -0.000052604 -0.000055137 -0.000082097 0.000037741 -0.000025440 -0.000023176 -0.000031665 -0.000041464 0.000036357 0.000030410 0.000027121 -0.000037590 -0.000031952 0.000030385 0.000008097 0.000078131 0.000011985 0.000047811 0.000015838 -0.000034376 -0.000087075 -0.000023838 -0.000065149 -0.000007609 -0.000010191 0.000020498 0.000039406 0.000015990 -0.000013677 -0.000024930 -0.000004511 -0.000002906 0.000007639 -0.000008359 0.000023084 0.000044181 -0.000020944 0.000004536 0.000023984 -0.000004271 0.000007484 -0.000009103 0.000005063 -0.000005993 0.000005376 0.000016714 0.000016001 -0.000058703 -0.000003938 0.000009873 -0.000010472 -0.000052836 0.000051018 0.000085510 -0.000005102 -0.000005165 0.000007335 0.000024912 -0.000001008 0.000005950 0.000016666 0.000001424 0.000012739 -0.000000866 -0.000000258 -0.000001286 -0.000023921 -0.000015907 0.000014640 0.000025927 0.000000450 0.000001631 0.000009107 0.000011985 -0.000016597 0.000017952 -0.000006378 0.000014485 -0.000006543 -0.000008860 -0.000005785 0.000031134 -0.000014928 0.000015236 -0.000002471 -0.000012495 -0.000000323 -0.000003919 0.000004956 0.000001016 -0.000002139 0.000011768 -0.000001731 0.000004521 -0.000002096 0.000006012 0.000017429 -0.000008779 0.000026730 0.000000736 -0.000000711 -0.000006183 -0.000000665 -0.000006958 -0.000001448 -0.000009840 -0.000004609 -0.000030230 0.000000828 -0.000000863 0.000002325 0.000000750 0.000014575 -0.000003199 -0.000007481 0.000005480 -0.000001850 0.000000364 -0.000008868 -0.000002483 -0.000000512 0.000002313 -0.000007991 0.000003100 0.000013541 -0.000004445 -0.000000357 0.000000099 0.000000513 0.000004241 -0.000000700 -0.000009523 347.1901031999997 AuxInfo=1/0/N:26,24,22,21,18,17,16,12,20,15,23,14,11,13,25,19,10,1,9,8,5,4,7,6,3,2/CRV:9.3,11.3,12.3,15.3,16.3,22.1,23.1,24.1/rA:51FOOO1OO1O1NNCCCCC3CCCCC3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s2s10;s10;s2s8s12;s4s10;s5s11;s14;s16;s17;s6s8s9;s8;s18;s21;s1s20;s22;s7s9s23;s24;s11;s12;s12;s13;s15;s15;s16;s16;s3;s17;s17;s18;s18;s20;s21;s21;s5;s22;s22;s9;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000135820 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C17H25FN2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.1901031999997 0 1 AuxInfo=1/0/N:26,24,22,21,18,17,16,12,20,15,23,14,11,13,25,19,10,1,9,8,5,4,7,6,3,2/CRV:9.3,11.3,12.3,15.3,16.3,22.1,23.1,24.1/rA:51FOOO1OO1O1NNCCCCC3CCCCC3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s2s10;s10;s2s8s12;s4s10;s5s11;s14;s16;s17;s6s8s9;s8;s18;s21;s1s20;s22;s7s9s23;s24;s11;s12;s12;s13;s15;s15;s16;s16;s3;s17;s17;s18;s18;s20;s21;s21;s5;s22;s22;s9;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17914.inp" -scrdir="/scratch/" chk=000135820-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 000135820 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 19 16 16 16 16 16 16 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 2 2 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 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| 0.000196 0.000050 0.084840 0.024067 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.258220e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2365.1242509287 310 724 310 99 99 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 51 51 51 1.00e+00 60 F C17H25FN2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.1901031999997 AuxInfo=1/0/N:26,24,22,21,18,17,16,12,20,15,23,14,11,13,25,19,10,1,9,8,5,4,7,6,3,2/CRV:9.3,11.3,12.3,15.3,16.3,22.1,23.1,24.1/rA:51FOOO1OO1O1NNCCCCC3CCCCC3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s2s10;s10;s2s8s12;s4s10;s5s11;s14;s16;s17;s6s8s9;s8;s18;s21;s1s20;s22;s7s9s23;s24;s11;s12;s12;s13;s15;s15;s16;s16;s3;s17;s17;s18;s18;s20;s21;s21;s5;s22;s22;s9;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4792862 0.0576926 0.0565971 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= 21321 NPrTT= 108501 LenC2= 15541 LenP2D= 47372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.66D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 279 279 279 279 279 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1321.24389850985 -1320.75036007808 0.493538431766 -1321.63551365121 -0.885153573130 -1321.74151684658 -0.106003195372 -1321.85159672838 -0.110079881793 -1321.87677262415 -0.025175895769 -1321.88085410244 -0.004081478295 -1321.88123899388 -0.000384891441 -1321.88127298888 -0.000033995001 -1321.88137239446 -0.000099405574 -1321.88137139114 0.000001003320 -1321.88137318974 -0.000001798599 -1321.88137544537 -0.000002255632 -1321.88137608190 -0.000000636532 -1321.88137610013 -0.000000018227 -1321.88137610039 -0.000000000261 -1321.88137610054 -0.000000000152 -1321.88137610052 0.000000000026 -1321.88137610 18 1.315769017523e+03 -7.822739065195e+03 2.819964420643e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311188 IEndB= 311188 NGot= 939524096 MDV= 939325959 LenX= 939325959 LenY= 939229418 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523272 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= 600000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 3.63D+02 1.12D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 2.26D+02 3.69D+00. 153 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 6.50D-01 8.77D-02. 153 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 5.38D-04 3.98D-03. 100 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 1.66D-07 3.25D-05. 13 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 1.68D-11 4.60D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 4.01D-15 8.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 728 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.668 -6.191 194.374 32.648 -5.425 176.840 407.303 -33.927 368.422 93.998 -21.494 350.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6992.700S 2017-07-11T05:43:03.000+02:00 -24.28725 -18.80607 -18.79797 -18.79184 -18.78901 -18.76256 -18.75702 -14.08534 -14.06570 -10.05970 -10.03161 -10.02237 -10.01950 -10.00687 -10.00435 -9.99781 -9.97780 -9.97743 -9.93210 -9.92923 -9.90750 -9.90227 -9.89571 -9.89309 -9.89282 -9.88359 -1.11797 -1.00812 -0.99504 -0.98504 -0.96701 -0.96417 -0.95590 -0.90937 -0.86421 -0.75651 -0.74997 -0.74632 -0.72114 -0.71947 -0.68506 -0.65785 -0.64694 -0.63594 -0.61092 -0.59152 -0.57393 -0.56402 -0.53870 -0.53117 -0.52600 -0.52070 -0.51745 -0.50783 -0.48568 -0.47237 -0.46729 -0.45675 -0.45246 -0.44681 -0.43500 -0.42923 -0.42661 -0.42154 -0.41078 -0.40648 -0.39676 -0.39340 -0.38643 -0.38375 -0.38212 -0.37417 -0.37056 -0.36640 -0.35977 -0.35520 -0.35119 -0.33878 -0.33719 -0.33470 -0.33266 -0.32888 -0.31807 -0.31299 -0.30846 -0.30530 -0.30226 -0.28973 -0.28745 -0.27968 -0.27923 -0.27518 -0.26091 -0.25566 -0.25499 -0.24765 -0.22581 -0.22491 -0.21489 -0.10174 -0.08572 -0.04774 -0.00596 0.00780 0.01709 0.03482 0.05061 0.05166 0.05772 0.06782 0.07034 0.07878 0.08053 0.08529 0.09699 0.09754 0.10629 0.10694 0.11262 0.11405 0.11692 0.12607 0.12891 0.13283 0.13641 0.13777 0.14419 0.14557 0.15402 0.15703 0.16059 0.16372 0.16969 0.17449 0.17750 0.18198 0.18704 0.19061 0.19226 0.19477 0.20107 0.20411 0.20748 0.21318 0.21807 0.22499 0.23217 0.23394 0.23769 0.24315 0.25012 0.25111 0.25369 0.26253 0.26840 0.27280 0.27472 0.27948 0.28056 0.29343 0.29611 0.30100 0.30220 0.30840 0.30931 0.31430 0.31935 0.33042 0.33298 0.34297 0.34852 0.35179 0.35963 0.36521 0.36705 0.37595 0.38146 0.38308 0.39549 0.40143 0.40854 0.41065 0.41898 0.42874 0.43159 0.43313 0.44884 0.45380 0.46133 0.47059 0.47261 0.48244 0.48775 0.49564 0.49775 0.51056 0.51764 0.52509 0.53275 0.53668 0.54350 0.55227 0.55994 0.57763 0.58847 0.60786 0.61669 0.62386 0.63230 0.64915 0.66780 0.69397 0.70694 0.71985 0.74716 0.75526 0.76504 0.77306 0.78593 0.79723 0.80134 0.80758 0.81594 0.82627 0.83492 0.83608 0.85723 0.86243 0.87257 0.88032 0.89245 0.89998 0.90899 0.92238 0.93155 0.94342 0.94845 0.95945 0.96381 0.96915 0.97731 0.98105 0.99527 0.99650 1.00163 1.01176 1.03445 1.04211 1.05827 1.06702 1.07462 1.08045 1.08853 1.09138 1.10546 1.11219 1.12370 1.13624 1.13885 1.14859 1.16075 1.16810 1.17577 1.18464 1.19854 1.20832 1.21424 1.22812 1.24213 1.30854 1.31879 1.36437 1.37759 1.42062 1.46051 1.51323 1.52924 1.66096 1.67125 1.69460 1.72155 1.75194 1.82717 1.93413 22.27493 22.36507 22.40396 22.49122 22.50009 22.51170 22.52053 22.56011 22.58067 22.60337 22.61044 22.63767 22.64127 22.66109 22.66448 22.67456 22.68087 31.43635 31.46821 41.46342 41.51234 41.53696 41.54006 41.54658 41.55605 52.97989 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 F O O O O O O N N 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 -0.168628 -0.241635 -0.424842 -0.194996 -0.449613 -0.260021 -0.222640 -0.187438 -0.407536 0.106656 -0.126262 -0.531493 -0.019597 0.142023 -0.379225 -0.552414 -0.370277 -0.368702 0.227049 -0.186124 -0.374287 -0.352774 0.155898 -0.356984 0.104022 -0.695247 0.256035 0.296665 0.274926 0.292987 0.227581 0.241278 0.229995 0.285524 0.343283 0.213166 0.222407 0.193950 0.186572 0.351646 0.194816 0.191800 0.361166 0.186830 0.188948 0.366312 0.195433 0.196745 0.210249 0.209351 0.217422 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 23 24 25 26 F O O O O O O N N C C C C C C C C C C C C C C C C C -0.168628 -0.241635 -0.081559 -0.194996 -0.088447 -0.260021 -0.222640 -0.187438 -0.041224 0.106656 0.129773 0.040098 0.273391 0.142023 0.089635 -0.036895 0.065296 0.011820 0.227049 0.165521 0.012330 0.023003 0.155898 0.035193 0.104022 -0.058226 0.00000 3.23126380e+00 7.30098170e-01 9.59684175e-01 2.87668473e+02 -6.19146487e+00 1.94373752e+02 3.26484817e+01 -5.42466041e+00 1.76839857e+02 -14.7741 -3.0621 -1.7142 -0.0009 -0.0008 0.0005 10.8701 16.4493 33.7914 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.7503 16.4093 33.6481 39.9334 43.5349 50.2435 72.9977 78.7273 91.6726 95.8025 112.5825 124.0415 131.5336 142.3655 145.7345 147.5264 164.8451 168.6136 182.8933 204.0056 223.1029 224.8346 233.4087 253.1603 286.1908 298.3855 311.5129 315.0797 329.3281 343.0192 351.5819 373.8317 381.6518 412.6174 416.5278 442.5783 456.8412 462.8470 493.3095 533.8630 553.0851 569.2803 620.9940 666.3412 691.6948 711.6218 713.2945 720.0998 721.6597 728.8425 747.1581 761.8209 769.9957 787.4841 821.1265 826.4339 846.0089 889.5178 899.8419 904.8179 929.6611 939.1000 951.2673 974.2933 991.1122 1002.2416 1007.1706 1026.8718 1030.0303 1040.8030 1058.7670 1060.2242 1075.5352 1079.3106 1083.3097 1089.9926 1104.6076 1116.6351 1125.5882 1146.2140 1182.2705 1186.2613 1199.7284 1201.2508 1222.7570 1225.2313 1230.3576 1241.4886 1248.9755 1264.7599 1268.5784 1272.4140 1282.2725 1285.7548 1293.7138 1297.0310 1312.9460 1316.0169 1324.1748 1336.2849 1347.0203 1353.3358 1358.5634 1362.1634 1364.2656 1390.1354 1407.3043 1414.9849 1417.6711 1451.5652 1462.0338 1463.3910 1463.4700 1468.5526 1475.1890 1476.6091 1482.9741 1488.9487 1613.9250 1619.7735 1638.8909 1662.6802 2943.4443 2950.8665 2952.7207 2960.8636 2970.1639 2972.9758 2974.9588 2987.1714 2991.7411 2996.6925 3005.4572 3016.6805 3026.7256 3035.7908 3047.7400 3053.9134 3056.1756 3069.3995 3072.3427 3075.7339 3124.8723 3136.0936 3523.4624 3563.8919 3577.4062 6.4080 6.6331 7.3109 3.7787 4.0347 1.7069 6.3255 7.3552 2.8427 1.6892 5.9005 6.0534 3.8783 3.0438 2.1748 2.8789 4.6406 3.7256 6.3452 1.3256 1.2746 4.0349 3.2044 3.8994 11.8959 4.1284 3.2136 1.3553 7.7055 4.8021 4.7218 7.5758 10.9447 3.4717 3.3941 3.3051 6.9214 4.2693 3.2391 3.8645 6.4400 2.2745 4.9971 4.9749 2.0430 7.3973 7.9992 4.4349 1.1645 1.1192 8.0482 1.2345 2.2050 3.3215 1.8465 2.3234 3.3528 1.8775 2.1754 1.7634 3.0721 2.9434 1.5680 3.3713 1.2741 3.9609 2.8673 3.6174 2.3495 3.1616 2.8175 2.8299 2.6932 2.1216 2.4955 2.4527 1.7855 2.6331 7.0562 2.9208 1.2757 1.7264 3.9614 1.3462 1.3439 1.3518 1.3449 1.4317 1.6475 1.2390 1.3672 1.4219 1.0514 1.6457 1.1016 1.1041 1.5353 1.5154 1.6554 1.1874 1.5678 1.8634 1.6563 1.6841 1.6618 1.2174 4.2138 1.3578 1.1239 1.0864 1.0749 1.0694 1.0889 1.0732 1.0722 1.0445 1.0837 1.0925 9.3330 5.8701 12.1750 6.3714 1.0668 1.0593 1.0589 1.0593 1.0587 1.0368 1.0565 1.0960 1.0640 1.0977 1.0884 1.1030 1.0978 1.1044 1.0950 1.0626 1.1031 1.1007 1.0992 1.0888 1.0962 1.1032 1.0771 1.0664 1.0667 0.0001 0.0011 0.0049 0.0036 0.0045 0.0025 0.0199 0.0269 0.0141 0.0091 0.0441 0.0549 0.0395 0.0363 0.0272 0.0369 0.0743 0.0624 0.1251 0.0325 0.0374 0.1202 0.1029 0.1472 0.5741 0.2166 0.1837 0.0793 0.4924 0.3329 0.3439 0.6238 0.9393 0.3482 0.3469 0.3814 0.8511 0.5389 0.4644 0.6489 1.1607 0.4343 1.1354 1.3015 0.5759 2.2071 2.3979 1.3550 0.3573 0.3503 2.6471 0.4221 0.7702 1.2136 0.7335 0.9349 1.4139 0.8752 1.0378 0.8506 1.5643 1.5294 0.8360 1.8855 0.7374 2.3442 1.7137 2.2474 1.4687 2.0179 1.8609 1.8742 1.8356 1.4562 1.7255 1.7169 1.2836 1.9344 5.2672 2.2609 1.0506 1.4314 3.3594 1.1445 1.1839 1.1956 1.1995 1.3002 1.5142 1.1677 1.2963 1.3564 1.0185 1.6029 1.0863 1.0943 1.5593 1.5463 1.7101 1.2492 1.6761 2.0108 1.8012 1.8411 1.8223 1.3861 4.9170 1.6017 1.3308 1.3488 1.3538 1.3493 1.3741 1.3637 1.3747 1.3418 1.4042 1.4270 14.3231 9.0741 19.2672 10.3777 5.4458 5.4346 5.4395 5.4715 5.5029 5.3990 5.5089 5.7619 5.6111 5.8078 5.7924 5.9143 5.9254 5.9966 5.9928 5.8389 6.0705 6.1100 6.1133 6.0686 6.3067 6.3927 7.8783 7.9803 8.0432 0.0626 0.4058 0.5979 0.4443 0.1545 0.2346 0.8573 1.1741 0.8946 0.9723 4.0117 7.4362 3.9341 4.3848 0.6967 4.2775 12.1746 7.0057 20.5860 99.0014 2.3860 10.6987 13.1288 7.8845 2.0915 19.2435 37.0518 157.5705 7.0947 11.6412 2.3442 1.9652 9.4765 10.9769 5.9748 15.3069 1.6166 2.5453 6.6120 10.2795 13.5333 4.4219 6.2689 22.6922 12.1874 14.0922 9.6726 18.5480 14.1733 1.2801 4.9401 2.3808 119.1068 7.0802 8.5120 2.7543 36.1056 5.3327 10.5338 6.5469 47.4018 7.3981 65.2762 68.8227 1.5376 1.2711 44.6136 48.3775 22.8881 51.9184 33.0117 15.1677 37.7829 0.3599 9.5364 37.6240 9.9482 3.1791 65.3414 79.7279 13.8187 1.3115 39.6874 23.5829 12.8485 16.2504 19.7905 81.6519 139.1760 1.4233 3.5948 74.2720 0.5640 106.6496 0.1680 0.2230 5.5960 16.6464 26.8614 2.7845 19.5239 11.0038 0.4686 7.2355 12.9751 11.7033 51.9295 7.0767 26.9068 11.9827 0.5644 0.4895 9.1781 2.2436 2.6485 11.8689 4.0675 25.6075 49.0564 301.0840 160.1034 602.8301 21.9431 6.1025 4.0350 25.4104 105.9969 36.0721 32.8199 1.3861 27.5683 2.8814 2.1177 0.4746 5.5949 57.7952 55.7343 2.0651 73.5485 98.7103 52.8707 6.5002 94.8996 1.9848 65.3656 9.9589 14.4158 9 8 8 8 8 8 8 7 7 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 -0.09 -0.09 0.04 -0.03 0.00 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