Gaussian 09 GINC-KIMIK2022 CBGUSER 000290202 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.20809999999983 0 1 AuxInfo=1/0/N:16,17,10,20,22,11,12,8,6,9,21,7,15,19,14,13,18,4,5,3,2,1/E:(1,2)(6,7)/CRV:11.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:50ONNN2N2CCCCCCCC3C3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s2s8;s7;s2;s2;s3s4;s13;s14;s11;s12;s1s5s14;s1s15;s15;s4s5;s19;s6;s6;s7;s8;s8;s9;s9;s3;s10;s10;s10;s11;s11;s12;s12;s16;s16;s16;s17;s17;s17;s20;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22139.inp" -scrdir="/scratch/" chk=000290202.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290202 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 16 14 14 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 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 2 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 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 16 17 17 17 19 20 20 20 21 22 22 22 18 19 9 11 12 7 13 30 13 21 18 21 7 8 23 24 10 25 9 26 27 28 29 31 32 33 16 34 35 17 36 37 14 15 18 19 20 38 39 40 41 42 43 22 44 45 46 47 48 49 50 1.38 1.4375 1.5025 1.503 1.5015 1.4954 1.3696 1.019 1.3919 1.3626 1.3611 1.3684 1.5409 1.5338 1.1064 1.1113 1.5327 1.1251 1.5393 1.1063 1.1104 1.1112 1.1122 1.0943 1.095 1.1002 1.5282 1.1147 1.1117 1.5297 1.1141 1.1113 1.4234 1.4492 1.4262 1.3712 1.4762 1.096 1.1057 1.0951 1.0961 1.0978 1.0948 1.4667 1.0992 1.1114 1.1001 1.1033 1.1047 1.101 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 9 9 11 7 7 13 13 18 7 7 7 8 8 23 3 3 3 6 6 10 6 6 6 9 9 26 2 2 2 8 8 28 7 7 7 31 31 32 2 2 2 16 16 34 2 2 2 17 17 36 3 3 4 13 13 15 14 14 19 11 11 11 38 38 39 12 12 12 41 41 42 1 1 5 1 1 15 15 15 15 44 44 45 4 4 5 19 19 19 48 48 49 1 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 19 11 12 12 13 30 30 21 21 8 23 24 23 24 24 6 10 25 10 25 25 9 26 27 26 27 27 8 28 29 28 29 29 31 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 4 14 14 15 18 18 19 20 20 38 39 40 39 40 40 41 42 43 42 43 43 5 14 14 15 22 22 44 45 46 45 46 46 5 47 47 48 49 50 49 50 50 104.8659 110.353 111.3196 111.1877 123.4805 117.2595 119.2316 118.7604 112.7253 112.3181 109.3472 110.3031 109.9454 109.5217 105.1599 108.1064 109.5193 108.4825 111.3405 110.306 109.0349 111.7569 110.0412 110.19 109.4931 109.5251 105.6506 109.6372 112.7009 109.3183 109.7085 109.4653 105.9163 112.5689 111.2474 110.5146 107.9005 107.3939 106.9695 110.5023 108.0263 112.7011 108.8839 110.0149 106.5511 110.0445 108.1699 112.8546 109.0028 110.1757 106.4489 119.0196 122.1027 118.8732 137.911 116.1225 105.9646 106.5824 126.3977 127.015 112.1026 110.8226 110.9788 107.0296 108.0021 107.7063 111.9902 110.8954 111.002 106.9818 107.8502 107.9271 122.7015 111.0388 126.2585 111.5453 112.2794 136.1752 112.1831 111.4131 111.4089 106.8492 106.9523 107.7638 127.2479 116.2674 116.4847 111.1424 111.6573 111.6077 107.1157 107.0723 108.0098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 18 18 11 11 11 12 12 12 9 9 9 12 12 12 9 9 9 11 11 11 13 13 13 30 30 30 7 7 30 30 21 21 13 13 21 21 18 18 8 8 8 23 23 23 24 24 24 7 7 7 23 23 23 24 24 24 3 3 3 6 6 6 25 25 25 6 6 6 26 26 26 27 27 27 2 2 2 34 34 34 35 35 35 2 2 2 36 36 36 37 37 37 3 3 4 4 13 13 18 18 13 13 15 15 14 14 20 20 14 14 14 19 19 19 1 1 1 15 15 15 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 18 18 19 19 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 13 13 13 13 13 13 21 21 18 18 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 5 14 15 22 8 28 29 8 28 29 16 34 35 16 34 35 17 36 37 17 36 37 6 10 25 6 10 25 4 14 4 14 3 14 5 47 1 14 4 47 3 10 25 3 10 25 3 10 25 9 26 27 9 26 27 9 26 27 31 32 33 31 32 33 31 32 33 2 28 29 2 28 29 2 28 29 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 15 18 15 18 19 20 19 20 1 5 1 5 1 22 1 22 44 45 46 44 45 46 48 49 50 48 49 50 -179.1592 0.4581 -0.1599 179.7512 82.1487 -40.3577 -157.8509 -153.8931 83.6006 -33.8926 -162.9052 -43.8887 73.5544 73.0604 -167.923 -50.4799 74.5374 -166.48 -48.9805 -161.9787 -42.9961 74.5035 -154.3755 84.1495 -34.7544 27.5805 -93.8945 147.2017 3.817 -176.9601 -178.1756 1.0473 178.1407 -1.1075 0.2229 -179.7376 179.2866 -0.2704 0.4647 -179.5749 72.9848 -166.6734 -45.4802 -164.6746 -44.3328 76.8604 -49.4966 70.8451 -167.9617 -155.5548 82.5727 -33.5377 82.4441 -39.4284 -155.5388 -32.6325 -154.505 89.3846 60.621 -178.1313 -59.4562 -58.8844 62.3632 -178.9616 179.1827 -59.5697 59.1055 75.9296 -159.8022 -43.981 -161.883 -37.6148 78.2063 -46.4687 77.7995 -166.3794 -62.9583 56.5555 176.1803 178.5467 -61.9395 57.6853 62.1215 -178.3647 -58.7399 -66.4508 52.9771 172.943 175.0776 -65.4945 54.4713 58.6158 178.0437 -61.9904 2.6137 -177.9858 -178.1623 1.2382 179.8931 0.6562 0.453 -178.7839 179.8399 -0.5595 -0.578 179.0226 -0.1891 179.9296 179.0416 -0.8397 176.3259 -63.9295 56.4523 -2.7581 116.9865 -122.6317 -0.0517 119.4908 -119.506 179.829 -60.6285 60.3747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 300 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 15649 LenP2D= 48245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.26D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00249 0.00299 0.00317 0.00336 0.00367 0.00388 0.00419 0.00506 0.00671 0.00793 0.01020 0.01154 0.01469 0.01629 0.01656 0.01745 0.01804 0.01879 0.01949 0.01985 0.02040 0.02073 0.02159 0.03433 0.03857 0.03953 0.04420 0.04564 0.04693 0.04754 0.04885 0.04994 0.05257 0.05414 0.05430 0.05463 0.05502 0.05529 0.05569 0.05628 0.05655 0.05686 0.06208 0.07239 0.07357 0.07373 0.07610 0.08312 0.08663 0.09288 0.09455 0.09516 0.12025 0.12470 0.12900 0.12980 0.13017 0.15118 0.15764 0.15944 0.15961 0.15972 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16016 0.16027 0.16055 0.16078 0.16145 0.16356 0.17485 0.18394 0.19100 0.19758 0.21613 0.21737 0.22041 0.22828 0.23417 0.23748 0.24492 0.24990 0.25002 0.25048 0.25323 0.25380 0.26176 0.28517 0.28619 0.29111 0.29568 0.29678 0.30096 0.30567 0.31479 0.32066 0.32168 0.32209 0.32291 0.32362 0.32439 0.32492 0.32530 0.32710 0.32882 0.32975 0.33033 0.33074 0.33119 0.33193 0.33334 0.33545 0.33561 0.33618 0.33660 0.33771 0.33928 0.34028 0.34216 0.34230 0.34257 0.34332 0.34503 0.34734 0.35042 0.35762 0.36095 0.38391 0.39132 0.39501 0.43172 0.44514 0.45523 0.45999 0.48921 0.49625 0.51087 0.51345 0.52561 RFO step: Lambda=-8.73114664D-08. 1 2 3 0.00151759 0.00000143 0.00000000 0.00000112 0.00000007 0.00000007 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 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 2.65220 2.70162 2.81971 2.81527 2.81654 2.80331 2.59893 1.92876 2.60472 2.58099 2.55443 2.58285 2.92176 2.91708 2.09361 2.09811 2.92307 2.08953 2.92052 2.09570 2.09399 2.11357 2.09042 2.09082 2.08975 2.08448 2.91182 2.09021 2.11746 2.91108 2.08808 2.11642 2.71613 2.75408 2.68013 2.62190 2.85003 2.08777 2.08763 2.09037 2.08826 2.08652 2.09020 2.82945 2.08494 2.09277 2.09341 2.06718 2.08231 2.08952 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-2.10500 3.12700 -1.06843 1.03869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.008203 0.001517 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.363418e-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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 16 17 17 17 19 20 20 20 21 22 22 22 18 19 9 11 12 7 13 30 13 21 18 21 7 8 23 24 10 25 9 26 27 28 29 31 32 33 16 34 35 17 36 37 14 15 18 19 20 38 39 40 41 42 43 22 44 45 46 47 48 49 50 1.4035 1.4296 1.4921 1.4898 1.4904 1.4834 1.3753 1.0207 1.3784 1.3658 1.3517 1.3668 1.5461 1.5437 1.1079 1.1103 1.5468 1.1057 1.5455 1.109 1.1081 1.1185 1.1062 1.1064 1.1058 1.1031 1.5409 1.1061 1.1205 1.5405 1.105 1.12 1.4373 1.4574 1.4183 1.3875 1.5082 1.1048 1.1047 1.1062 1.1051 1.1041 1.1061 1.4973 1.1033 1.1074 1.1078 1.0939 1.1019 1.1057 1.1056 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 9 9 11 7 7 13 13 18 7 7 7 8 8 23 3 3 3 6 6 10 6 6 6 9 9 26 2 2 2 8 8 28 7 7 7 31 31 32 2 2 2 16 16 34 2 2 2 17 17 36 3 3 4 13 13 15 14 14 19 11 11 11 38 38 39 12 12 12 41 41 42 1 1 5 1 1 15 15 15 15 44 44 45 4 4 5 19 19 19 48 48 49 1 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 19 11 12 12 13 30 30 21 21 8 23 24 23 24 24 6 10 25 10 25 25 9 26 27 26 27 27 8 28 29 28 29 29 31 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 4 14 14 15 18 18 19 20 20 38 39 40 39 40 40 41 42 43 42 43 43 5 14 14 15 22 22 44 45 46 45 46 46 5 47 47 48 49 50 49 50 50 106.0257 111.5801 112.5671 112.4909 123.9427 117.3372 118.4885 118.5288 111.7465 114.1141 108.0563 109.878 109.5351 108.5827 106.3955 108.8528 110.9269 106.3354 112.2359 110.1538 108.1688 112.4271 109.7351 109.612 108.845 109.8721 106.1522 112.8265 110.9602 108.2257 109.6907 108.4995 106.3916 111.0588 110.4244 110.1173 108.1366 108.8514 108.1737 113.3492 107.5564 111.2545 108.5564 109.6161 106.2014 112.9828 107.8163 111.1982 108.3724 109.8141 106.3805 117.9752 122.8304 119.1925 137.8064 114.9543 107.2393 106.1207 128.1429 125.7363 112.1922 110.2467 110.3613 107.6788 107.4727 108.768 112.0602 110.1479 110.3972 107.9015 107.5547 108.6654 122.5624 109.598 127.8394 111.0163 115.2851 133.6985 111.1223 111.7738 111.8183 107.0474 107.0084 107.812 127.7369 116.0288 116.2341 109.5158 111.7745 111.7574 107.9808 108.0139 107.6499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 18 18 11 11 11 12 12 12 9 9 9 12 12 12 9 9 9 11 11 11 13 13 13 30 30 30 7 7 30 30 21 21 13 13 21 21 18 18 8 8 8 23 23 23 24 24 24 7 7 7 23 23 23 24 24 24 3 3 3 6 6 6 25 25 25 6 6 6 26 26 26 27 27 27 2 2 2 34 34 34 35 35 35 2 2 2 36 36 36 37 37 37 3 3 4 4 13 13 18 18 13 13 15 15 14 14 20 20 14 14 14 19 19 19 1 1 1 15 15 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 18 18 19 19 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 13 13 13 13 13 13 21 21 18 18 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 5 14 15 22 8 28 29 8 28 29 16 34 35 16 34 35 17 36 37 17 36 37 6 10 25 6 10 25 4 14 4 14 3 14 5 47 1 14 4 47 3 10 25 3 10 25 3 10 25 9 26 27 9 26 27 9 26 27 31 32 33 31 32 33 31 32 33 2 28 29 2 28 29 2 28 29 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 15 18 15 18 19 20 19 20 1 5 1 5 1 22 1 22 44 45 46 44 45 46 48 49 50 48 49 179.7851 -0.0485 0.0086 -179.9002 81.9749 -41.5783 -157.9565 -150.4458 86.0009 -30.3773 -158.1293 -38.1202 77.7967 74.2505 -165.7405 -49.8235 75.9905 -164.2793 -48.0245 -156.9136 -37.1833 79.0714 -154.4951 81.54 -35.8445 31.131 -92.8339 149.7816 2.4106 -178.0858 176.724 -3.7723 179.2621 -0.2602 0.4675 -179.7165 -179.9039 -0.1024 -0.2797 179.9047 67.3337 -169.4814 -48.8919 -170.5758 -47.3909 73.1986 -54.8816 68.3032 -171.1072 -169.719 68.9954 -47.2092 69.006 -52.2796 -168.4842 -46.7963 -168.0819 75.7135 64.3118 -175.7332 -56.337 -57.6996 62.2555 -178.3483 -179.4299 -59.4749 59.9214 67.4169 -168.3301 -52.4942 -170.7898 -46.5369 69.2991 -54.946 69.307 -174.8571 -63.4621 56.5407 176.7177 177.0998 -62.8973 57.2796 61.4995 -178.4976 -58.3207 -61.7462 58.3838 178.3926 178.8437 -61.0262 58.9826 63.025 -176.845 -56.8362 0.4595 -179.5547 179.9574 -0.0569 179.9249 -0.208 -0.0615 179.8055 -179.921 0.2566 0.069 -179.7535 0.0329 179.9189 -179.8383 0.0477 180.0416 -60.4381 60.5409 -0.1158 119.4045 -119.6165 -0.8089 118.8118 -120.4601 179.3088 -61.0705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.20809999999983 AuxInfo=1/0/N:16,17,10,20,22,11,12,8,6,9,21,7,15,19,14,13,18,4,5,3,2,1/E:(1,2)(6,7)/CRV:11.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:50ONNN2N2CCCCCCCC3C3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s2s8;s7;s2;s2;s3s4;s13;s14;s11;s12;s1s5s14;s1s15;s15;s4s5;s19;s6;s6;s7;s8;s8;s9;s9;s3;s10;s10;s10;s11;s11;s12;s12;s16;s16;s16;s17;s17;s17;s20;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.568996 0.000000 4.756666 4.107482 0.000000 4.098520 6.177179 2.379659 0.000000 2.405455 7.735339 4.231998 2.446664 0.000000 7.157970 3.142960 2.458229 4.281483 6.493864 0.000000 6.119338 4.266079 1.495445 2.871103 5.180936 1.540868 0.000000 7.301287 2.486260 3.090525 4.656270 6.684092 1.533766 2.553753 0.000000 8.189683 1.502472 4.211151 6.049212 7.914383 2.544070 3.875532 1.539340 0.000000 6.690458 5.432888 2.473320 3.431516 5.674214 2.538197 1.532729 3.896376 5.074191 0.000000 7.083317 1.503006 4.494131 6.239244 7.427432 4.142020 4.957415 3.161335 2.467243 6.300461 0.000000 8.727532 1.501503 5.363592 7.562821 9.093571 4.215318 5.474529 3.779319 2.480390 6.435933 2.478879 0.000000 3.616326 5.183487 1.369561 1.391943 2.863551 3.730788 2.524230 4.143682 5.336901 3.269573 5.255057 6.500103 0.000000 2.313294 5.648662 2.444106 2.424228 2.486456 4.860348 3.836845 5.143854 6.119155 4.507968 5.469316 6.877366 1.423372 0.000000 2.322598 5.560493 3.232549 3.853719 3.622034 5.455776 4.725685 5.697449 6.363300 5.380901 5.284925 6.587798 2.680994 1.449201 0.000000 6.401184 2.490687 4.699598 6.445191 7.229494 4.978257 5.540279 4.318967 3.800770 6.764793 1.528235 3.082611 5.275387 5.101363 4.532577 0.000000 9.203410 2.483726 5.463246 7.789082 9.492959 4.082108 5.385276 4.170504 3.093062 6.011717 3.802492 1.529679 6.733462 7.220714 6.965348 4.262643 0.000000 1.379964 6.945211 3.698449 2.724264 1.361054 6.099580 4.939866 6.298499 7.355028 5.518987 6.606138 8.214351 2.418161 1.426169 2.295879 6.200881 8.627600 0.000000 1.437539 6.778245 4.489532 4.586617 3.548993 6.780421 5.966054 6.943244 7.613111 6.574552 6.317858 7.782806 3.679193 2.261549 1.371197 5.425940 8.239760 2.233543 0.000000 3.755145 4.715954 3.336862 4.747007 5.013923 5.099694 4.739341 5.389601 5.747757 5.384396 4.603110 5.505372 3.389595 2.611210 1.476241 3.689539 5.798841 3.732876 2.548868 0.000000 3.580064 7.310265 3.615988 1.362597 1.368366 5.628311 4.233687 5.886628 7.254067 4.691458 7.180453 8.714317 2.370511 2.735456 4.138169 7.247434 9.028633 2.272411 4.467758 5.329325 0.000000 2.411696 7.684324 5.859215 6.046554 4.788659 8.059114 7.349843 8.174537 8.681024 7.934598 7.114345 8.528271 5.134406 3.723436 2.633078 5.990132 9.026260 3.571061 1.466659 3.322114 5.841805 0.000000 8.151006 3.855757 3.405759 4.989043 7.324378 1.106366 2.174366 2.175821 2.982232 2.659498 4.993658 4.708637 4.630212 5.843595 6.494481 5.939484 4.343219 7.039266 7.819100 6.125838 6.342069 9.111050 0.000000 7.172396 2.729968 2.626848 4.821115 6.852497 1.111342 2.190374 2.174101 2.597707 2.884369 3.922032 3.566014 3.994557 4.904604 5.222431 4.546890 3.222314 6.258888 6.589005 4.591627 6.146864 7.759898 1.761311 0.000000 6.243878 4.830691 2.137551 2.528654 4.937156 2.200804 1.125148 2.710386 4.218332 2.177181 5.330978 6.149421 2.690807 4.091497 5.194886 6.046644 6.219860 4.961251 6.316724 5.448273 3.819102 7.749956 2.642452 3.117607 0.000000 7.936901 3.423409 3.805822 4.923233 7.035051 2.176968 2.994841 1.106262 2.174829 4.253120 3.965725 4.627311 4.707885 5.823745 6.543780 5.244208 5.015433 6.844819 7.735125 6.383036 6.103121 9.014696 2.395281 3.059449 2.768354 0.000000 6.384238 2.625205 2.680633 4.047516 5.840225 2.181939 2.627200 1.110351 2.178290 4.136253 2.789053 4.099873 3.482720 4.345110 4.913391 3.789578 4.728135 5.424627 6.077590 4.772577 5.163835 7.306340 3.066747 2.719618 2.658291 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3.477248 7.139048 9.347668 11.341518 5.198881 6.642452 5.308869 4.140453 7.055263 4.624739 2.187282 8.494601 9.210699 9.119322 5.004760 1.106088 10.607948 10.459435 8.011786 10.675455 11.291605 5.031916 4.536987 7.376060 6.038787 5.957406 4.762396 3.615813 6.591304 6.584433 7.047689 8.128867 5.526773 4.831797 2.495248 2.511121 4.487345 5.197732 6.032241 1.783791 1.795624 0.000000 4.107455 5.978432 4.526631 5.824796 5.793586 6.176536 5.907958 6.245365 6.777749 6.618060 5.296879 7.030630 4.509896 3.550388 2.165898 4.373620 7.673291 4.455356 2.717841 1.103302 6.279935 2.902216 7.238706 5.667774 6.560929 7.110065 5.391488 7.288781 7.659558 3.776103 6.307017 7.671905 6.712953 4.949367 6.175988 6.757776 7.915085 5.089891 3.553369 4.171973 8.176544 7.050265 8.531847 0.000000 4.394577 4.422831 3.250208 4.876484 5.437082 4.619899 4.529396 4.507942 5.068817 5.513382 3.794430 5.641622 3.533709 3.025826 2.177186 3.257101 6.368567 4.240572 3.303417 1.107447 5.593422 4.056994 5.711091 4.224211 5.135521 5.366753 3.627552 5.556413 5.992195 2.468970 5.350621 6.487354 5.786075 3.306515 4.739900 5.560932 6.461979 4.186897 2.481347 3.264331 6.757169 5.889434 7.315922 1.777670 0.000000 4.397548 5.229406 3.252701 4.877945 5.441933 4.849447 4.514043 5.284576 5.940931 5.007039 4.994504 6.271220 3.533817 3.027294 2.177997 4.290019 6.614753 4.243657 3.305306 1.107783 5.598288 4.059272 5.840181 4.269491 5.324756 6.192051 4.639446 6.669201 6.664722 2.432839 4.586095 6.058753 5.156482 4.723134 6.045429 6.169354 7.255923 4.954481 3.240684 4.535694 7.002787 5.874561 7.523046 1.777494 1.790020 0.000000 4.490147 8.681378 4.450211 2.091245 2.094408 6.221765 4.789942 6.542540 8.077820 5.075567 8.796364 10.070713 3.329278 3.825953 5.236602 9.240899 10.278956 3.245165 5.503870 6.472272 1.093907 6.886436 6.748890 6.877802 4.184679 6.342695 6.116336 8.486739 8.593369 5.345803 5.903047 5.610606 4.302038 7.901633 9.643355 10.639916 10.662036 10.218888 8.573686 9.474181 9.913799 9.910130 11.374435 7.373787 6.653544 6.659645 0.000000 2.489072 9.464735 6.667749 6.502395 4.873930 8.951904 8.126929 8.964990 9.886977 8.732368 8.703865 10.719242 5.771810 4.336822 3.484682 8.070802 11.398651 3.861353 2.135035 4.348528 6.072841 1.101909 10.004484 8.801812 8.378911 9.499344 7.974935 10.235474 10.829112 6.458919 8.733336 9.806648 8.343514 8.016725 9.473339 10.579491 11.505044 8.919234 7.388917 7.643917 11.728253 10.811286 12.344386 4.003223 5.079733 5.077803 6.964005 0.000000 3.216441 8.225500 6.227941 6.612479 5.520956 8.244243 7.702877 8.083360 8.790930 8.504377 7.306541 9.414097 5.623991 4.256732 3.045983 6.570917 10.230229 4.298808 2.166279 3.386336 6.501377 1.105726 9.340308 7.996527 8.048325 8.715227 7.056399 9.074534 9.783687 5.814221 8.435722 9.573808 8.339424 6.693341 7.996684 9.178276 10.158906 7.394033 6.003869 6.026749 10.659983 9.711399 11.126863 2.806034 3.903996 4.298391 7.500615 1.785798 0.000000 3.226435 8.671076 6.222942 6.614523 5.532610 8.366102 7.688073 8.531051 9.308767 8.180858 7.979836 9.788429 5.621483 4.255495 3.038370 7.121089 10.370202 4.305800 2.165935 3.370399 6.510325 1.105555 9.411388 8.009645 8.166453 9.238273 7.616241 9.783263 10.197453 5.789561 7.966764 9.284629 7.913824 7.480672 8.817116 9.541711 10.665784 7.834913 6.337167 6.780819 10.803802 9.687343 11.248366 2.784490 4.278990 3.892917 7.512276 1.786035 1.784984 0.000000 0.3999976 0.1450938 0.1160892 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= 271 271 271 271 271 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 15303 LenP2D= 46841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.63D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 270 270 270 270 270 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -957.082553956707 -957.212091043489 -0.129537086782 -957.500470117690 -0.288379074200 -957.508020590870 -0.007550473180 -957.530678393088 -0.022657802218 -957.533602660407 -0.002924267319 -957.533842338776 -0.000239678369 -957.533871775109 -0.000029436333 -957.533875579121 -0.000003804012 -957.533862846286 0.000012732835 -957.533863280688 -0.000000434402 -957.533863177687 0.000000103001 -957.533863374976 -0.000000197289 -957.533863388289 -0.000000013313 -957.533863389121 -0.000000000832 -957.533863389231 -0.000000000110 -957.533863389257 -0.000000000025 -957.533863389 17 9.531209261330e+02 -5.975719101497e+03 2.190679712443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.58500303e+00 1.05394216e+00 6.66358921e-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 8 7 7 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 1 1 1 -0.003756140 0.003142147 0.002342138 -0.011192551 0.002236258 -0.011840139 -0.003873045 -0.012591173 -0.006065786 -0.009495443 0.002634133 0.004204886 0.001031433 0.003869839 0.000786461 0.000098057 -0.000838012 0.000069598 0.001697746 0.001851703 -0.000275663 -0.002716741 -0.000503960 -0.004808397 0.002392176 -0.000276606 0.002941764 0.009625579 -0.005859048 0.000167277 0.006989099 -0.007061493 0.005040566 0.009718610 0.003416235 0.004822990 0.007138198 -0.007966036 -0.005598890 0.015338855 0.005486875 -0.003100584 0.001771125 -0.007284244 -0.002806323 0.004059012 0.000620106 0.000686562 -0.001304451 0.000838500 0.002816110 -0.003616762 -0.027875651 -0.008032440 0.015135104 -0.003289778 -0.006689902 -0.012599922 0.006437085 0.003919829 0.001584326 0.002335025 0.000170538 0.003049280 0.018162534 0.005272371 0.001016359 -0.001797793 -0.000735157 0.002952321 0.001138831 -0.000893179 -0.002032057 0.008173132 0.009509309 -0.000030205 -0.001893710 -0.000397276 -0.001638501 -0.000806079 0.001995856 -0.001584173 0.004139410 -0.002816884 0.003819469 0.002208755 -0.001463422 -0.001260927 0.000730848 0.000033667 -0.004114783 0.005221959 0.004773529 -0.004352673 -0.005964333 -0.001318990 0.003023702 0.000111303 -0.000694414 -0.004202445 0.002588301 0.002990531 -0.004252699 -0.000347899 -0.001551499 -0.000970152 -0.006179716 -0.000741097 -0.001785424 -0.001043728 -0.004045630 -0.003171572 0.004048964 0.001693203 -0.006815028 0.000620101 -0.005627613 0.002485857 0.004623781 -0.004921610 -0.002791190 -0.004941436 -0.000680336 0.004391385 0.001700273 0.001437164 -0.006265614 0.002658283 0.002984545 -0.000035544 0.002903243 0.000725178 0.005994916 -0.001166163 0.006607569 -0.001972145 -0.002256652 0.003807841 -0.002571663 0.004908043 0.002526305 -0.001982151 -0.002879465 -0.000247461 -0.002032378 0.003540309 -0.000059257 -0.000896230 0.002476999 0.003086162 0.027875651 0.005336016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -957.546630977657 -957.546642102338 -0.000011124681 -957.546642039182 0.000000063156 -957.546642139941 -0.000000100759 -957.546642143219 -0.000000003278 -957.546642144651 -0.000000001432 -957.546642144738 -0.000000000088 -957.546642144724 0.000000000015 -957.546642145 8 9.527595889555e+02 -5.892672806780e+03 2.149341458661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.820411 -14.022824 -13.991952 -13.989158 -13.987817 -9.986279 -9.981712 -9.963801 -9.951959 -9.935599 -9.923140 -9.922740 -9.920900 -9.919382 -9.918655 -9.912762 -9.908233 -9.893488 -9.893405 -9.890855 -9.886192 -9.879883 -1.013275 -0.903299 -0.861585 -0.836124 -0.794069 -0.755501 -0.725970 -0.708900 -0.690511 -0.684202 -0.666209 -0.649776 -0.630167 -0.605324 -0.584150 -0.576323 -0.564045 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1.17438 0.81390 0.76923 0.30145 0.86319 0.90106 0.79174 -0.00312 0.07787 0.17102 1.17419 0.81389 0.74060 0.46303 0.90038 0.90401 0.85972 0.00594 -0.05739 0.23353 1.17428 0.81396 0.74057 0.41765 0.89857 0.87894 0.84034 -0.07472 -0.08558 0.19804 1.17426 0.81432 0.72613 0.68497 0.91511 0.89158 0.89753 0.22641 0.17061 0.18248 1.17426 0.81434 0.72718 0.67760 0.91691 0.89943 0.88738 0.21484 0.18709 0.17443 1.17433 0.81400 0.77289 0.29943 0.88425 0.81738 0.84874 0.19957 -0.04646 0.18701 1.17446 0.81395 0.76582 0.37405 0.83085 0.84381 0.83472 0.00677 -0.05631 0.20409 1.17417 0.81428 0.71905 0.74312 0.89121 0.92353 0.92070 0.19635 0.24138 0.21259 1.17446 0.81423 0.78012 0.47434 0.85197 0.93116 0.77489 0.20623 0.17859 0.21345 1.17415 0.81435 0.72324 0.71612 0.93963 0.87660 0.93269 0.24391 0.16880 0.20965 0.51325 0.28996 0.50919 0.27394 0.51223 0.24999 0.51287 0.28170 0.51402 0.27963 0.51352 0.28519 0.51719 0.28895 0.49766 0.17963 0.51023 0.29085 0.51021 0.27856 0.50883 0.23782 0.51803 0.27348 0.51195 0.30087 0.51830 0.28067 0.51271 0.29900 0.51238 0.27429 0.51110 0.26954 0.50924 0.28108 0.51239 0.27947 0.50923 0.26908 0.50939 0.28170 0.51018 0.24654 0.50852 0.25242 0.50821 0.26020 0.51619 0.23965 0.50502 0.23164 0.50644 0.25500 0.50644 0.25482 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 O N N 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 H H H -0.227136 -0.114471 -0.407731 -0.082788 -0.014199 -0.432391 0.014830 -0.386889 -0.371194 -0.716718 -0.322273 -0.312551 0.139272 -0.037911 0.197947 -0.683388 -0.673466 0.048864 0.207782 -0.836383 -0.399459 -0.799151 0.196793 0.216863 0.237775 0.205433 0.206357 0.201282 0.193858 0.322709 0.198915 0.211237 0.253354 0.208493 0.187178 0.201024 0.188293 0.213333 0.219362 0.209689 0.208146 0.221691 0.208908 0.243276 0.239061 0.231589 0.244157 0.263335 0.238555 0.238739 0.00000 -2.39267086e+00 1.32491803e+00 3.97061510e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0816 3.3676 1.0092 7.0246 -149.9841 -124.6556 -134.6440 9.6678 6.1116 1.8488 -13.5562 11.7723 1.7839 9.6678 6.1116 1.8488 -73.6207 5.8511 -13.1200 49.4432 26.5629 7.8317 27.6772 -5.2289 -1.5526 5.6773 -9356.2168 -2995.8289 -753.0593 27.9487 -86.1313 29.8160 30.8120 -176.9332 15.6014 -1845.0344 -1630.5085 -644.2976 30.7276 -46.2224 -23.1705 0 -957.5466421 8.391E-9 2.254E-5 -10.0786931,8.7523863,1.3263068,7.187743,4.5437959,1.3745456 C01 [X(C17H28N4O1)] -2.3926709 1.324918 0.3970615 @ -0.000020327 0.000076954 0.000011705 -0.000039396 -0.000013469 -0.000031385 -0.000008560 0.000012561 -0.000004955 -0.000001576 0.000005668 0.000011447 -0.000020497 0.000022092 0.000027777 0.000023278 0.000012379 -0.000042974 -0.000024367 0.000007118 0.000008485 0.000007841 -0.000025607 0.000033927 0.000010078 0.000095312 0.000014241 -0.000023614 0.000009994 0.000002530 -0.000010890 -0.000031365 -0.000007326 0.000077835 -0.000012148 -0.000023956 0.000026248 -0.000031487 -0.000006764 -0.000022981 0.000019720 0.000022423 -0.000042379 0.000030472 0.000046408 0.000016927 0.000042942 0.000003443 -0.000032984 0.000006535 -0.000002691 0.000013210 -0.000060045 -0.000019302 0.000067020 -0.000034021 -0.000040887 0.000065473 -0.000037161 -0.000012593 -0.000003580 0.000013638 -0.000046797 -0.000036180 -0.000053362 0.000011704 -0.000006454 -0.000010482 0.000013341 -0.000000698 -0.000007577 0.000007754 0.000003144 0.000017824 -0.000000190 0.000009552 -0.000002079 -0.000015420 -0.000007166 -0.000002147 -0.000000785 -0.000004045 -0.000024291 -0.000009951 -0.000010609 0.000009426 0.000003376 -0.000001650 -0.000001030 -0.000007076 0.000007412 -0.000004231 -0.000009670 0.000009422 -0.000002713 0.000003457 0.000003820 -0.000013182 0.000011757 -0.000005462 0.000000138 0.000001136 0.000011255 -0.000007378 0.000003508 -0.000016449 0.000000432 -0.000006357 -0.000000894 0.000000283 0.000018614 -0.000005316 0.000000683 -0.000006893 0.000000307 -0.000008804 -0.000000957 -0.000001420 -0.000007377 0.000015573 0.000007122 -0.000003839 -0.000006791 0.000001589 -0.000004181 -0.000003671 0.000005563 -0.000005349 0.000002539 -0.000007515 -0.000000492 0.000011401 -0.000012984 0.000005455 -0.000001050 -0.000014326 0.000002324 -0.000002287 -0.000000596 -0.000007762 0.000019454 0.000008795 0.000008241 0.000018594 0.000018708 0.000006067 -0.000010682 -0.000011683 0.000005324 -0.000003186 276.20809999999983 AuxInfo=1/0/N:16,17,10,20,22,11,12,8,6,9,21,7,15,19,14,13,18,4,5,3,2,1/E:(1,2)(6,7)/CRV:11.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:50ONNN2N2CCCCCCCC3C3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s2s8;s7;s2;s2;s3s4;s13;s14;s11;s12;s1s5s14;s1s15;s15;s4s5;s19;s6;s6;s7;s8;s8;s9;s9;s3;s10;s10;s10;s11;s11;s12;s12;s16;s16;s16;s17;s17;s17;s20;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000290202 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C17H28N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.20809999999983 0 1 AuxInfo=1/0/N:16,17,10,20,22,11,12,8,6,9,21,7,15,19,14,13,18,4,5,3,2,1/E:(1,2)(6,7)/CRV:11.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:50ONNN2N2CCCCCCCC3C3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s2s8;s7;s2;s2;s3s4;s13;s14;s11;s12;s1s5s14;s1s15;s15;s4s5;s19;s6;s6;s7;s8;s8;s9;s9;s3;s10;s10;s10;s11;s11;s12;s12;s16;s16;s16;s17;s17;s17;s20;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27571.inp" -scrdir="/scratch/" chk=000290202-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 000290202 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 16 14 14 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 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 2 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 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 (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| 0.000149 0.000041 0.099532 0.024482 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.851297e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1833.0250972482 276 640 276 83 83 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 50 50 50 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 0 0 0 0 276.20809999999983 AuxInfo=1/0/N:16,17,10,20,22,11,12,8,6,9,21,7,15,19,14,13,18,4,5,3,2,1/E:(1,2)(6,7)/CRV:11.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:50ONNN2N2CCCCCCCC3C3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s2s8;s7;s2;s2;s3s4;s13;s14;s11;s12;s1s5s14;s1s15;s15;s4s5;s19;s6;s6;s7;s8;s8;s9;s9;s3;s10;s10;s10;s11;s11;s12;s12;s16;s16;s16;s17;s17;s17;s20;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.360146 0.000000 4.774868 4.554457 0.000000 4.105601 6.688885 2.360035 0.000000 2.416433 8.441940 4.237456 2.453276 0.000000 7.182738 3.127606 2.464432 4.275304 6.508722 0.000000 6.125833 4.461265 1.483450 2.850669 5.175496 1.546126 0.000000 7.294148 2.530642 3.080038 4.702070 6.729840 1.543653 2.592983 0.000000 8.471781 1.492128 4.387147 6.211974 8.156562 2.567421 3.955316 1.545471 0.000000 6.714144 5.522007 2.496489 3.381610 5.642681 2.567726 1.546821 3.953658 5.134972 0.000000 7.870970 1.489776 4.853794 6.875066 8.269936 4.094134 5.154167 3.219446 2.465984 6.379130 0.000000 9.737448 1.490446 5.864680 8.057082 9.870898 4.184555 5.630651 3.798578 2.480890 6.474019 2.477833 0.000000 3.622064 5.754722 1.375295 1.378357 2.863603 3.744854 2.523962 4.156208 5.542173 3.281114 5.829936 7.127949 0.000000 2.305762 6.342395 2.469959 2.428646 2.488136 4.889643 3.852474 5.136339 6.371904 4.551984 6.118076 7.721815 1.437315 0.000000 2.321984 6.277721 3.267490 3.864414 3.637044 5.488083 4.749871 5.641767 6.623081 5.465909 5.823121 7.577799 2.700700 1.457397 0.000000 7.612979 2.532454 5.167643 7.286696 8.415535 4.889209 5.756461 4.368655 3.819499 6.816487 1.540870 3.157903 6.062430 6.064526 5.431176 0.000000 10.284010 2.527342 6.050558 8.251680 10.248960 4.118689 5.567383 4.243115 3.172316 6.066731 3.818740 1.540475 7.404533 8.147059 8.116193 4.314035 0.000000 1.403482 7.679536 3.700864 2.709220 1.351747 6.109077 4.928217 6.301383 7.608311 5.510081 7.388550 9.088281 2.407780 1.418263 2.315303 7.353940 9.536139 0.000000 1.429633 7.571172 4.534678 4.605339 3.563139 6.828409 5.999313 6.916534 7.910459 6.654405 6.984020 8.872935 3.706158 2.274188 1.387453 6.514821 9.469698 2.263064 0.000000 3.779049 5.346812 3.424037 4.805656 5.069477 5.167235 4.817108 5.308449 5.991593 5.560193 4.840136 6.509199 3.460811 2.667148 1.508173 4.176659 7.077553 3.787702 2.577578 0.000000 3.583941 7.907967 3.604131 1.365803 1.366784 5.627770 4.216359 5.941491 7.445327 4.634524 7.945683 9.312968 2.358711 2.732266 4.145617 8.285196 9.576844 2.250411 4.478424 5.382978 0.000000 2.472701 8.470761 5.915752 6.100157 4.859379 8.109587 7.395836 8.131578 8.976319 8.037979 7.715543 9.687744 5.184698 3.761990 2.652785 7.020853 10.364176 3.652383 1.497278 3.305763 5.900687 0.000000 8.162948 3.639728 3.407265 4.939359 7.298197 1.107888 2.163279 2.180368 2.886321 2.691188 4.826767 4.405375 4.624702 5.865154 6.540865 5.711984 4.038566 7.024717 7.873446 6.233933 6.291989 9.176809 0.000000 7.258337 2.695739 2.673755 4.835249 6.907002 1.110273 2.188740 2.169771 2.697303 2.886154 3.719849 3.621550 4.048270 4.989979 5.326873 4.244994 3.459979 6.322767 6.709838 4.737655 6.171850 7.881569 1.776100 0.000000 6.208600 5.050176 2.084696 2.495788 4.908229 2.188881 1.105730 2.771573 4.267531 2.163779 5.665346 6.273494 2.651534 4.061130 5.163291 6.438308 6.302233 4.910682 6.295909 5.462701 3.790410 7.745995 2.590371 3.101696 0.000000 7.668514 3.464903 3.619188 4.731544 6.809261 2.183771 2.920035 1.108994 2.173838 4.254062 4.090457 4.619328 4.490637 5.577787 6.274239 5.356061 5.025144 6.582498 7.471603 6.145490 5.901097 8.747081 2.466540 3.083604 2.672355 0.000000 6.387359 2.754278 2.681636 4.274679 6.026384 2.181513 2.751045 1.108094 2.186460 4.250665 2.921937 4.206271 3.569198 4.340083 4.753873 3.930540 4.885104 5.490924 5.975457 4.478604 5.408633 7.153870 3.088939 2.608654 2.913477 1.772417 0.000000 8.871526 2.161333 5.130262 6.747239 8.565500 3.520564 4.776535 2.191860 1.118453 6.063773 2.607625 2.976058 6.142543 6.900112 7.136952 4.130561 3.932422 8.050549 8.342572 6.561955 7.891603 9.360342 3.816394 3.774419 4.899891 2.427093 2.589346 0.000000 9.331947 2.117218 4.962783 6.750755 8.863765 2.736954 4.238395 2.167271 1.106202 5.182965 3.378576 2.512291 6.190721 7.151089 7.483084 4.637206 2.729958 8.392641 8.806857 6.847375 8.038652 9.913507 2.616181 2.882682 4.552171 2.550925 3.087270 1.781270 0.000000 4.888211 4.009454 1.020655 3.280328 4.837947 2.589014 2.152436 3.137785 4.171153 3.051599 4.215523 5.278062 2.066943 2.660466 2.974525 4.311167 5.527801 4.048544 4.345786 2.703235 4.419903 5.588194 3.622147 2.388212 2.955081 3.929556 2.660258 4.964265 4.815691 0.000000 6.931722 5.377059 2.804910 4.128085 6.192310 2.816606 2.201527 4.308599 5.269366 1.106413 6.271811 6.187023 3.728083 4.791719 5.456595 6.508321 5.651635 5.867197 6.684896 5.321415 5.348899 7.966909 2.977532 2.694303 3.095089 4.832319 4.595480 6.295637 5.290119 3.008485 0.000000 7.729953 5.867059 3.452836 4.127243 6.474400 2.842651 2.193039 4.214671 5.297913 1.105848 6.888912 6.683806 4.240097 5.577477 6.538638 7.476645 6.120281 6.475550 7.725843 6.612051 5.344656 9.124556 2.516277 3.309581 2.501762 4.330380 4.742091 6.204625 5.132151 4.021795 1.791305 0.000000 6.218520 6.451020 2.726519 2.859677 4.954068 3.520087 2.187027 4.766751 6.066341 1.103057 7.172239 7.482103 3.036136 4.247198 5.307110 7.532017 7.134317 4.981118 6.346625 5.665246 3.937054 7.756840 3.728442 3.864335 2.498646 4.980927 4.895661 6.937122 6.197521 3.427756 1.797099 1.789009 0.000000 7.049648 2.106416 4.257295 6.067406 7.365492 3.847812 4.679714 2.790538 2.522402 6.048046 1.106091 3.398918 5.076211 5.342617 5.156568 2.163908 4.621515 6.535037 6.274533 4.397395 7.063822 7.088658 4.703543 3.704753 5.048099 3.558851 2.180610 2.550066 3.599917 3.745005 6.096657 6.614208 6.736036 0.000000 8.734217 2.164548 5.878314 7.792612 9.145247 4.972402 6.105643 3.910726 2.894855 7.370578 1.120512 2.685730 6.808766 7.079838 6.770201 2.188401 4.199228 8.291158 7.856349 5.811337 8.827949 8.509380 5.594334 4.689895 6.516340 4.604581 3.686520 2.630978 3.710000 5.296795 7.308037 7.805226 8.184821 1.780617 0.000000 9.847225 2.109541 6.333917 8.598624 10.239915 4.967953 6.311314 4.617754 3.400188 7.130428 2.538989 1.104966 7.547837 7.962927 7.615635 2.697013 2.160333 9.340839 8.854627 6.398548 9.809080 9.517400 5.311333 4.258363 7.031005 5.518657 4.829292 3.812169 3.591144 5.609465 6.732825 7.450343 8.094435 3.612924 2.675371 0.000000 10.498417 2.164008 6.640614 8.714639 10.552822 4.821200 6.315398 4.186264 2.674996 7.237148 2.918522 1.119964 7.869486 8.502036 8.409825 3.842220 2.190209 9.826821 9.678698 7.400322 9.956415 10.495314 4.928303 4.455386 6.819336 4.807016 4.654483 2.784764 2.575807 6.141240 7.058922 7.348958 8.257623 3.781417 2.706699 1.781367 0.000000 8.576834 2.856997 6.010160 8.221786 9.418009 5.487952 6.483611 5.082304 4.296265 7.412551 2.209271 2.929813 6.990563 7.022561 6.344367 1.104802 4.005938 8.340024 7.423485 4.993714 9.265189 7.846834 6.184251 4.721498 7.236760 6.085957 4.819228 4.634617 4.927545 5.118917 6.987683 8.010384 8.193956 3.102491 2.565004 2.128293 3.614165 0.000000 6.868505 2.774913 4.414165 6.587338 7.695476 4.449280 5.125840 4.234178 4.007388 6.064170 2.184689 3.562879 5.302152 5.267371 4.602668 1.104728 4.411209 6.599168 5.748699 3.275577 7.586595 6.316168 5.342794 3.704364 5.909289 5.290616 3.755669 4.545010 4.794832 3.472908 5.678747 6.814122 6.716911 2.521892 3.108457 3.213559 4.442301 1.783900 0.000000 7.443315 3.479916 5.688359 7.626691 8.470609 5.724434 6.449968 5.066818 4.613861 7.587490 2.187237 4.138444 6.387985 6.177189 5.390470 1.106174 5.383638 7.355152 6.298176 4.181844 8.492782 6.625199 6.614832 5.172235 7.049398 5.973858 4.447844 4.736084 5.523928 4.854372 7.334658 8.310536 8.212346 2.487482 2.517678 3.625786 4.673458 1.782718 1.797326 0.000000 10.399624 2.835477 5.910179 7.956586 10.105252 3.693875 5.176331 3.889181 2.932095 5.624175 4.281599 2.207472 7.270263 8.178792 8.342728 5.032853 1.105058 9.525247 9.718514 7.463008 9.306617 10.733891 3.354162 3.274393 5.802505 4.496059 4.730137 3.720617 2.162574 5.563629 5.342084 5.504512 6.721318 4.902859 4.668504 3.098953 2.575468 4.899416 5.079452 6.092696 0.000000 9.741556 2.780238 5.584827 7.850316 9.788795 3.919020 5.206307 4.359732 3.603897 5.538121 3.999402 2.182639 6.937146 7.624045 7.540358 4.188113 1.104137 9.029291 8.893461 6.465615 9.166036 9.768830 3.944040 3.043717 6.079521 5.259874 4.900848 4.525752 3.320730 4.987480 4.962284 5.697879 6.567712 4.746026 4.608572 2.503935 3.107684 3.894090 4.026242 5.290385 1.786160 0.000000 11.321680 3.477248 7.139048 9.347669 11.341518 5.198881 6.642452 5.308870 4.140453 7.055264 4.624739 2.187282 8.494601 9.210699 9.119322 5.004759 1.106089 10.607948 10.459436 8.011786 10.675456 11.291606 5.031916 4.536987 7.376061 6.038787 5.957406 4.762396 3.615812 6.591304 6.584434 7.047690 8.128868 5.526773 4.831797 2.495249 2.511121 4.487344 5.197732 6.032241 1.783791 1.795625 0.000000 4.107455 5.978433 4.526631 5.824795 5.793586 6.176536 5.907958 6.245365 6.777750 6.618060 5.296879 7.030629 4.509895 3.550387 2.165898 4.373621 7.673291 4.455356 2.717841 1.103302 6.279934 2.902216 7.238706 5.667774 6.560928 7.110064 5.391488 7.288781 7.659558 3.776103 6.307017 7.671904 6.712952 4.949368 6.175988 6.757776 7.915086 5.089891 3.553370 4.171973 8.176544 7.050265 8.531848 0.000000 4.394578 4.422831 3.250209 4.876484 5.437083 4.619899 4.529396 4.507942 5.068817 5.513383 3.794429 5.641621 3.533709 3.025826 2.177186 3.257100 6.368566 4.240573 3.303417 1.107447 5.593422 4.056995 5.711091 4.224212 5.135521 5.366752 3.627552 5.556412 5.992195 2.468970 5.350622 6.487353 5.786075 3.306515 4.739899 5.560931 6.461979 4.186897 2.481347 3.264330 6.757169 5.889434 7.315922 1.777671 0.000000 4.397548 5.229407 3.252701 4.877945 5.441934 4.849447 4.514044 5.284577 5.940932 5.007039 4.994504 6.271220 3.533817 3.027294 2.177997 4.290019 6.614753 4.243657 3.305306 1.107784 5.598288 4.059273 5.840181 4.269492 5.324756 6.192050 4.639446 6.669201 6.664722 2.432839 4.586095 6.058753 5.156481 4.723135 6.045429 6.169354 7.255923 4.954481 3.240685 4.535695 7.002787 5.874561 7.523046 1.777494 1.790021 0.000000 4.490147 8.681378 4.450212 2.091246 2.094408 6.221765 4.789942 6.542540 8.077821 5.075567 8.796364 10.070713 3.329279 3.825954 5.236603 9.240899 10.278956 3.245165 5.503870 6.472272 1.093907 6.886437 6.748891 6.877802 4.184679 6.342695 6.116336 8.486739 8.593369 5.345803 5.903047 5.610606 4.302038 7.901634 9.643355 10.639916 10.662037 10.218888 8.573686 9.474182 9.913799 9.910130 11.374436 7.373787 6.653545 6.659645 0.000000 2.489072 9.464736 6.667749 6.502395 4.873931 8.951904 8.126930 8.964990 9.886978 8.732368 8.703865 10.719241 5.771811 4.336822 3.484683 8.070802 11.398651 3.861353 2.135035 4.348529 6.072842 1.101909 10.004485 8.801813 8.378910 9.499344 7.974935 10.235474 10.829112 6.458919 8.733336 9.806649 8.343514 8.016726 9.473338 10.579491 11.505045 8.919234 7.388918 7.643917 11.728253 10.811286 12.344387 4.003222 5.079733 5.077803 6.964006 0.000000 3.216441 8.225501 6.227940 6.612478 5.520956 8.244243 7.702877 8.083360 8.790931 8.504377 7.306541 9.414097 5.623991 4.256731 3.045983 6.570918 10.230229 4.298808 2.166278 3.386336 6.501377 1.105726 9.340308 7.996527 8.048324 8.715227 7.056399 9.074534 9.783687 5.814221 8.435722 9.573808 8.339424 6.693342 7.996684 9.178276 10.158906 7.394034 6.003869 6.026750 10.659983 9.711399 11.126864 2.806034 3.903996 4.298391 7.500615 1.785797 0.000000 3.226435 8.671077 6.222942 6.614523 5.532611 8.366103 7.688073 8.531051 9.308767 8.180859 7.979836 9.788429 5.621483 4.255495 3.038371 7.121089 10.370202 4.305800 2.165935 3.370399 6.510325 1.105555 9.411388 8.009646 8.166453 9.238273 7.616241 9.783262 10.197454 5.789561 7.966764 9.284629 7.913823 7.480673 8.817117 9.541710 10.665785 7.834914 6.337168 6.780820 10.803802 9.687343 11.248367 2.784490 4.278991 3.892917 7.512277 1.786035 1.784984 0.000000 C17H28N4O 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 0 276.20809999999983 AuxInfo=1/0/N:16,17,10,20,22,11,12,8,6,9,21,7,15,19,14,13,18,4,5,3,2,1/E:(1,2)(6,7)/CRV:11.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:50ONNN2N2CCCCCCCC3C3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s2s8;s7;s2;s2;s3s4;s13;s14;s11;s12;s1s5s14;s1s15;s15;s4s5;s19;s6;s6;s7;s8;s8;s9;s9;s3;s10;s10;s10;s11;s11;s12;s12;s16;s16;s16;s17;s17;s17;s20;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3999976 0.1450938 0.1160892 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= 17766 NPrTT= 88956 LenC2= 15303 LenP2D= 46841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.63D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 270 270 270 270 270 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -957.103687230837 -957.228712545563 -0.125025314725 -957.516530396872 -0.287817851309 -957.522029726556 -0.005499329684 -957.543310544092 -0.021280817536 -957.546282787022 -0.002972242930 -957.546511769276 -0.000228982254 -957.546536931387 -0.000025162111 -957.546540559967 -0.000003628581 -957.546612297195 -0.000071737228 -957.546612864180 -0.000000566985 -957.546612761349 0.000000102831 -957.546612996068 -0.000000234720 -957.546613007347 -0.000000011279 -957.546613007818 -0.000000000471 -957.546613007884 -0.000000000065 -957.546613007882 0.000000000002 -957.546613008 17 9.527597463940e+02 -5.892673155008e+03 2.149341698358e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510433. IVT= 250954 IEndB= 250954 NGot= 939524096 MDV= 208640492 LenX= 208640492 LenY= 208563875 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741274051. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 4.37D+02 1.12D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 2.49D+02 2.64D+00. 150 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.06D+00 1.18D-01. 150 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 5.01D-04 1.41D-03. 73 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 6.07D-08 3.00D-05. 9 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 6.63D-12 2.16D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 1.42D-15 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 684 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.729 16.540 248.167 -17.852 10.382 154.928 453.658 40.705 437.339 -49.532 33.152 260.562 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5604.300S 2018-04-12T15:18:19.000+02:00 -18.82041 -14.02281 -13.99196 -13.98915 -13.98781 -9.98627 -9.98171 -9.96380 -9.95196 -9.93560 -9.92314 -9.92274 -9.92090 -9.91938 -9.91865 -9.91276 -9.90824 -9.89349 -9.89340 -9.89086 -9.88619 -9.87988 -1.01328 -0.90330 -0.86158 -0.83612 -0.79407 -0.75550 -0.72597 -0.70890 -0.69051 -0.68420 -0.66621 -0.64977 -0.63017 -0.60532 -0.58415 -0.57632 -0.56404 -0.54897 -0.53263 -0.52300 -0.50148 -0.47877 -0.46379 -0.45226 -0.43278 -0.42800 -0.42603 -0.41942 -0.40518 -0.39254 -0.39238 -0.39006 -0.38447 -0.37999 -0.37902 -0.37204 -0.36966 -0.36678 -0.35713 -0.35424 -0.34981 -0.34402 -0.34216 -0.33217 -0.33003 -0.32450 -0.31699 -0.31452 -0.31091 -0.30665 -0.29969 -0.29197 -0.28806 -0.28301 -0.28004 -0.24274 -0.23331 -0.22377 -0.19742 -0.17783 -0.16484 -0.05163 -0.03290 0.00315 0.02912 0.06952 0.07594 0.07755 0.07814 0.08378 0.09196 0.09700 0.10116 0.10726 0.10986 0.11539 0.11720 0.11851 0.12504 0.12785 0.13047 0.13404 0.14144 0.14511 0.14760 0.15261 0.15442 0.15677 0.16612 0.16888 0.17077 0.17369 0.17512 0.17583 0.17684 0.18311 0.18346 0.18728 0.19239 0.19867 0.19936 0.20518 0.20610 0.21441 0.21959 0.22906 0.23534 0.23634 0.23762 0.24256 0.24389 0.24877 0.25551 0.26528 0.26703 0.27288 0.27708 0.28046 0.28686 0.29070 0.29928 0.30294 0.30738 0.31326 0.31927 0.32227 0.32678 0.33013 0.33478 0.34178 0.34222 0.35269 0.36133 0.36500 0.37377 0.37778 0.38730 0.38981 0.40103 0.40396 0.41053 0.41764 0.42005 0.43071 0.43280 0.43652 0.44085 0.44862 0.45741 0.46263 0.46594 0.47767 0.48411 0.49957 0.50540 0.50680 0.51901 0.53520 0.53578 0.54575 0.55382 0.57445 0.58159 0.59395 0.61554 0.64608 0.65901 0.66803 0.68151 0.70685 0.72063 0.74043 0.76426 0.76638 0.77196 0.80203 0.81817 0.83655 0.84804 0.85126 0.86204 0.87120 0.87833 0.89067 0.90005 0.90382 0.91781 0.93138 0.94015 0.96541 0.96869 0.98464 0.99102 1.00633 1.03065 1.03411 1.03850 1.04622 1.05511 1.05985 1.07339 1.07925 1.08372 1.08845 1.10487 1.11428 1.11809 1.12570 1.13901 1.14018 1.14724 1.16212 1.18118 1.19761 1.20415 1.21398 1.21923 1.23746 1.23998 1.26360 1.29345 1.31134 1.33062 1.36704 1.37508 1.38156 1.42342 1.47261 1.50733 1.52172 1.57750 1.74833 22.34411 22.48600 22.49043 22.50798 22.51865 22.55554 22.57429 22.59305 22.61247 22.63105 22.63311 22.64244 22.64740 22.66849 22.68983 22.69936 22.78035 31.51127 31.54046 31.54751 31.57970 41.52196 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 O N N 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 H H H -0.227162 -0.114438 -0.407801 -0.082778 -0.014171 -0.432292 0.014715 -0.386997 -0.371146 -0.716651 -0.322449 -0.312533 0.139432 -0.037888 0.197942 -0.683282 -0.673477 0.048856 0.207800 -0.836438 -0.399458 -0.799176 0.196786 0.216846 0.237782 0.205462 0.206375 0.201276 0.193830 0.322688 0.198902 0.211226 0.253336 0.208509 0.187217 0.201034 0.188280 0.213321 0.219347 0.209681 0.208145 0.221699 0.208909 0.243282 0.239063 0.231595 0.244163 0.263337 0.238559 0.238743 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N N N C C C C C C C C C C C C C C C C C -0.227162 -0.114438 -0.085113 -0.082778 -0.014171 -0.018660 0.252497 0.024840 0.023960 -0.053187 0.073277 0.076780 0.139432 -0.037888 0.197942 -0.040933 -0.034725 0.048856 0.207800 -0.122498 -0.155295 -0.058537 0.00000 -2.32616935e+00 1.39881006e+00 5.18873254e-01 2.62728545e+02 1.65402094e+01 2.48166962e+02 -1.78519415e+01 1.03821818e+01 1.54928139e+02 -104.9109 -5.3964 -2.9021 -0.0006 0.0003 0.0005 3.7503 15.6336 19.5429 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -104.9072 15.3258 19.0738 28.0562 40.1530 55.6122 74.9709 83.7776 98.3295 109.2919 130.6331 142.4584 152.5838 163.8981 187.1193 202.5431 210.7006 218.5523 224.0684 241.3789 259.4937 279.6921 287.6231 292.5118 312.5122 321.0070 338.4067 382.4967 407.3008 435.9696 458.5888 465.4789 476.8188 487.2422 529.0410 546.9261 564.4027 576.0105 627.2019 646.0526 655.8955 697.9198 718.4916 772.1325 780.9276 794.0662 798.6325 819.2722 838.0967 839.3885 875.9638 914.3285 921.8751 926.3857 935.6999 946.2693 989.3423 1016.1507 1027.5815 1032.2378 1045.2761 1046.8586 1054.7880 1072.5588 1082.8117 1085.2752 1091.5252 1106.6730 1119.5182 1123.1753 1143.3140 1160.4426 1185.3437 1198.5249 1219.1660 1246.9556 1253.1174 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