Gaussian 09 GINC-KIMIK2067 CBGUSER 000281956 EM64L-G09RevD.01 25-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 344.19439999999975 0 1 AuxInfo=1/0/N:21,25,23,15,14,16,24,18,19,12,13,26,11,20,17,22,8,7,10,9,2,5,6,3,4,1/E:(22,23)(24,25)/CRV:2.3,3.3,7.3,9.3,12.3,14.3,15.3,16.3,18.2,21.1,22.1,23.1,24.1,25.1/rA:44OO1O1O1O1O1N2NNNCCCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s5s6;;;s11;s11s12;s12s13;s12;s7s11s16;s1s13;s1s2;s8;s19;s9s20;s20;s22;s23;s10s24s25;s11;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s8;s21;s21;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16024.inp" -scrdir="/scratch/" chk=000281956.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281956 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 4 5 6 7 7 8 8 9 10 11 11 11 11 12 12 12 12 13 13 13 14 14 15 15 16 16 16 18 18 19 20 20 21 21 21 22 23 23 24 24 25 25 18 19 19 9 9 10 10 8 17 20 38 22 26 13 14 17 27 14 15 16 28 15 18 29 30 31 32 33 17 34 35 36 37 21 22 23 39 40 41 24 25 42 26 43 26 44 1.4584 1.3805 1.2086 1.2162 1.2365 1.2208 1.2204 1.3885 1.295 1.3755 1.0492 1.4514 1.4669 1.5658 1.5549 1.5341 1.103 1.5569 1.5542 1.5592 1.0956 1.5595 1.5277 1.1146 1.0975 1.0972 1.0997 1.101 1.5209 1.1042 1.1025 1.1044 1.106 1.4868 1.4378 1.4377 1.1023 1.1023 1.1022 1.4136 1.3671 1.0968 1.3859 1.1058 1.4284 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 8 7 7 20 3 3 4 5 5 6 13 13 13 14 14 17 14 14 14 15 15 16 11 11 11 15 15 18 11 11 11 12 12 30 12 12 12 13 13 32 12 12 12 17 17 34 7 7 11 1 1 1 13 13 36 1 1 2 8 8 22 19 19 19 39 39 40 9 9 20 20 20 25 22 22 26 23 23 26 10 10 24 1 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 19 17 20 38 38 4 22 22 6 26 26 14 17 27 17 27 27 15 16 28 16 28 28 15 18 29 18 29 29 12 30 31 30 31 31 13 32 33 32 33 33 17 34 35 34 35 35 11 16 16 13 36 37 36 37 37 2 21 21 22 23 23 39 40 41 40 41 41 20 24 24 25 42 42 26 43 43 26 44 44 24 25 25 118.4124 119.7309 118.5674 121.4715 119.9609 123.1606 118.842 117.9974 124.8662 117.5253 117.6085 102.4753 105.2862 114.679 100.0968 116.6115 115.732 101.5346 101.3954 116.2175 108.0688 114.3119 113.8426 102.9972 112.4058 110.216 112.4756 110.6161 108.0997 94.2778 113.8679 113.436 114.2513 114.0042 106.9199 103.7052 112.3234 110.6878 111.6072 112.3449 106.3081 101.8171 111.2974 112.4021 111.9087 112.743 106.7745 120.7664 132.5674 106.666 108.8029 109.4616 101.2778 113.4929 112.6939 110.3737 121.719 108.7896 129.4903 120.0673 121.7587 118.174 110.7568 112.6235 110.7897 107.6585 106.9697 107.8079 123.3448 116.9973 119.6579 121.2347 118.1349 120.63 120.3884 119.2183 120.3933 119.985 121.5794 118.4356 120.3241 119.1163 120.5595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 18 18 17 17 8 8 7 7 38 38 3 3 4 4 5 5 6 6 14 14 14 17 17 17 27 27 27 13 13 13 17 17 17 27 27 27 13 13 14 14 27 27 15 15 15 16 16 16 28 28 28 14 14 14 16 16 16 28 28 28 14 14 14 15 15 15 28 28 28 11 11 11 18 18 18 29 29 29 11 11 11 15 15 15 29 29 29 12 12 34 34 35 35 1 1 1 2 2 2 8 8 23 23 8 8 22 22 9 9 20 20 20 20 42 42 22 22 43 43 23 23 44 44 1 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 18 18 18 19 19 8 8 17 17 20 20 20 20 22 22 22 22 26 26 26 26 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 13 36 37 2 21 20 38 11 16 22 23 22 23 20 24 20 24 24 25 24 25 15 18 29 15 18 29 15 18 29 12 30 31 12 30 31 12 30 31 7 16 7 16 7 16 11 30 31 11 30 31 11 30 31 13 32 33 13 32 33 13 32 33 17 34 35 17 34 35 17 34 35 12 32 33 12 32 33 12 32 33 1 36 37 1 36 37 1 36 37 7 11 7 11 7 11 39 40 41 39 40 41 9 24 9 24 25 42 25 42 26 43 26 43 26 44 26 44 10 25 10 25 10 24 10 24 -89.5504 34.9868 151.5366 -0.2872 -179.9472 -178.3145 1.8398 -179.7058 0.4997 -179.1863 0.8446 0.6619 -179.3072 179.8329 -0.1335 -0.1368 179.8969 179.6617 -0.3703 -0.2761 179.6918 -32.7584 88.5432 -150.798 71.5183 -167.1801 -46.5213 -160.0987 -38.797 81.8617 54.0246 172.939 -64.4679 -54.2554 64.659 -172.7479 -179.8791 -60.9647 61.6284 108.487 -71.6711 -145.4836 34.3584 -19.2632 160.5788 -55.4831 -174.0856 62.5449 55.866 -62.7364 173.8941 179.8452 61.2428 -62.1267 36.8977 157.5534 -83.7919 -69.2845 51.3712 170.0259 162.8393 -76.505 42.1497 -35.8606 83.5267 -156.7548 70.4186 -170.1941 -50.4756 -161.4368 -42.0495 77.669 -2.5489 -123.6872 117.0148 -123.8031 115.0586 -4.2393 115.2094 -5.9289 -125.2268 92.5198 -29.605 -155.9918 -151.7689 86.1063 -40.2805 -29.35 -151.4748 82.1384 -179.3576 0.8267 61.6887 -118.127 -58.7014 121.483 -118.6643 1.9586 122.7968 61.7103 -177.6667 -56.8285 -0.0724 179.893 179.8977 -0.1368 -179.9162 0.2938 0.1142 -179.6758 179.9617 -0.0056 -0.006 -179.9732 0.0509 -179.9118 179.8357 -0.127 -179.8574 0.1751 0.1095 -179.858 179.8329 -0.1992 -0.2032 179.7647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 264 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 95866 LenC2= 14720 LenP2D= 45287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.08D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00347 0.00638 0.00785 0.00807 0.00948 0.01129 0.01207 0.01462 0.01522 0.01531 0.01626 0.01727 0.01766 0.01845 0.01923 0.02032 0.02039 0.02084 0.02124 0.02233 0.02374 0.02847 0.03343 0.03600 0.03845 0.04106 0.04241 0.04333 0.04437 0.04747 0.04951 0.05182 0.05332 0.05482 0.05556 0.05659 0.05832 0.05875 0.06693 0.06834 0.07199 0.07390 0.07638 0.07690 0.07811 0.08084 0.08920 0.09228 0.09572 0.10947 0.11106 0.11622 0.12967 0.13867 0.15690 0.15911 0.15995 0.16000 0.16009 0.16129 0.16480 0.16889 0.20530 0.21919 0.22245 0.22353 0.22550 0.23360 0.23483 0.24054 0.24560 0.24603 0.24976 0.24996 0.25000 0.25000 0.25002 0.25025 0.25105 0.25217 0.25364 0.25989 0.26838 0.28026 0.28833 0.29346 0.31333 0.32124 0.32371 0.33025 0.33189 0.33214 0.33265 0.33423 0.33440 0.33451 0.33457 0.33540 0.33726 0.33786 0.33876 0.33897 0.33957 0.34057 0.34166 0.34397 0.36212 0.37066 0.37906 0.38697 0.39886 0.40550 0.42722 0.46740 0.47425 0.49593 0.49946 0.50476 0.63829 0.70635 0.81782 0.90513 0.95059 0.96617 0.99687 RFO step: Lambda=-4.84572912D-08. 1 2 0.00105743 0.00000049 0.00000028 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 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 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 2.81944 2.65212 2.36732 2.43218 2.49073 2.44706 2.44294 2.65052 2.48037 2.59386 1.96527 2.75981 2.78311 2.98132 2.94740 2.86891 2.07401 2.94435 2.94757 2.94738 2.08014 2.98374 2.90311 2.08776 2.08587 2.08353 2.08627 2.09115 2.90205 2.09616 2.09312 2.08758 2.08507 2.85769 2.73461 2.71305 2.08649 2.07681 2.08547 2.66910 2.62802 2.06229 2.64321 2.06537 2.69312 2.06556 2.04537 2.01668 2.09411 2.16921 2.01986 2.12822 2.08694 2.06802 2.16594 2.05238 2.06486 1.77623 1.84303 2.00083 1.75462 2.05810 1.99790 1.77336 1.76915 2.03285 1.89211 1.99117 1.98111 1.79027 1.98185 1.92335 1.93599 1.94912 1.88365 1.65072 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0.00112 0.00108 0.00000 -0.00014 0.00016 -0.00015 0.00051 0.00006 -0.00015 0.00000 0.00013 0.00028 0.00000 0.00003 -0.00021 -0.00017 0.00003 0.00003 -0.00017 -0.00017 0.00026 0.00035 0.00027 0.00017 0.00025 0.00018 0.00028 0.00036 0.00029 -0.00011 -0.00008 -0.00007 -0.00018 -0.00015 -0.00014 -0.00007 -0.00004 -0.00003 0.00004 0.00041 0.00005 0.00042 -0.00008 0.00029 -0.00011 -0.00012 -0.00012 -0.00008 -0.00009 -0.00009 -0.00006 -0.00007 -0.00007 0.00025 0.00024 0.00029 0.00021 0.00020 0.00025 0.00021 0.00020 0.00025 0.00037 0.00027 0.00026 0.00035 0.00026 0.00024 0.00034 0.00025 0.00023 -0.00032 -0.00035 -0.00038 -0.00054 -0.00057 -0.00060 -0.00029 -0.00033 -0.00035 0.00070 0.00059 0.00061 0.00082 0.00071 0.00073 0.00067 0.00056 0.00058 -0.00007 -0.00048 0.00006 -0.00035 0.00004 -0.00036 -0.00014 -0.00012 -0.00012 -0.00028 -0.00026 -0.00026 0.00031 0.00027 0.00017 0.00013 -0.00024 -0.00018 -0.00009 -0.00004 -0.00011 -0.00005 -0.00008 -0.00002 0.00000 0.00005 -0.00005 -0.00001 -0.00001 -0.00002 -0.00007 -0.00007 0.00005 0.00005 0.00000 0.00001 2.81934 2.65211 2.36732 2.43222 2.49080 2.44710 2.44299 2.65053 2.48038 2.59383 1.96527 2.75980 2.78310 2.98145 2.94735 2.86891 2.07398 2.94437 2.94753 2.94738 2.08015 2.98377 2.90318 2.08775 2.08587 2.08354 2.08627 2.09117 2.90205 2.09617 2.09312 2.08760 2.08507 2.85770 2.73464 2.71304 2.08650 2.07681 2.08548 2.66909 2.62802 2.06229 2.64322 2.06537 2.69313 2.06556 2.04523 2.01665 2.09409 2.16926 2.01983 2.12824 2.08693 2.06802 2.16595 2.05237 2.06486 1.77626 1.84312 2.00086 1.75450 2.05805 1.99792 1.77332 1.76919 2.03285 1.89213 1.99115 1.98111 1.79027 1.98204 1.92337 1.93597 1.94910 1.88347 1.65075 1.97402 1.97031 1.97882 1.98644 1.89651 1.80916 1.96241 1.92245 1.95931 1.93674 1.87456 1.76488 1.93973 1.97674 1.93539 1.97515 1.87246 2.13845 2.27157 1.87312 1.93634 1.89893 1.82169 1.95509 1.92510 1.92202 2.15128 1.93391 2.19799 2.12507 2.10626 2.05186 1.90945 1.94418 1.90717 1.91376 1.86931 1.91842 2.13147 2.03840 2.11331 2.11603 2.04550 2.12166 2.07852 2.09381 2.11086 2.08776 2.12029 2.07513 2.08014 2.08415 2.11889 -1.81870 0.33969 2.39123 0.02035 -3.11948 -3.13800 0.00797 -3.12191 0.00745 -3.13386 0.00650 0.00371 -3.13911 3.13919 0.00016 -0.00174 -3.14076 3.14046 -0.00038 -0.00060 -3.14144 -0.59995 1.49036 -2.67746 1.22552 -2.96735 -0.85199 -2.84175 -0.75144 1.36392 0.96476 3.02140 -1.09934 -0.92984 1.12679 -2.99394 -3.11359 -1.05695 1.10550 1.85784 -1.27396 -2.58392 0.56746 -0.35986 2.79153 -0.97394 -3.02666 1.07699 0.97603 -1.07669 3.02696 3.13478 1.08207 -1.09747 0.62354 2.74365 -1.44950 -1.23148 0.88863 2.97866 2.82574 -1.33734 0.75269 -0.64455 1.41056 -2.76326 1.21333 -3.01474 -0.90538 -2.83815 -0.78304 1.32632 -0.01375 -2.13593 2.04943 -2.13582 2.02518 -0.07265 2.04564 -0.07655 -2.17437 1.24936 -0.87651 -3.02404 -3.02845 1.12886 -1.01867 -0.88820 -3.01408 1.12158 -3.08595 0.04484 1.13897 -2.01343 -0.96612 2.16467 -2.07694 0.04176 2.16478 1.06647 -3.09801 -0.97499 0.00063 3.13955 -3.13977 -0.00086 -3.13990 0.00212 0.00052 -3.14065 3.13952 -0.00116 0.00046 -3.14021 0.00020 -3.14119 3.14135 -0.00004 -3.14053 0.00029 0.00014 3.14096 3.14019 -0.00063 -0.00160 3.14077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.005141 0.001058 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.407556e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 4 5 6 7 7 8 8 9 10 11 11 11 11 12 12 12 12 13 13 13 14 14 15 15 16 16 16 18 18 19 20 20 21 21 21 22 23 23 24 24 25 25 18 19 19 9 9 10 10 8 17 20 38 22 26 13 14 17 27 14 15 16 28 15 18 29 30 31 32 33 17 34 35 36 37 21 22 23 39 40 41 24 25 42 26 43 26 44 1.492 1.4034 1.2527 1.2871 1.318 1.2949 1.2927 1.4026 1.3126 1.3726 1.04 1.4604 1.4728 1.5776 1.5597 1.5182 1.0975 1.5581 1.5598 1.5597 1.1008 1.5789 1.5363 1.1048 1.1038 1.1026 1.104 1.1066 1.5357 1.1092 1.1076 1.1047 1.1034 1.5122 1.4471 1.4357 1.1041 1.099 1.1036 1.4124 1.3907 1.0913 1.3987 1.0929 1.4251 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 8 7 7 20 3 3 4 5 5 6 13 13 13 14 14 17 14 14 14 15 15 16 11 11 11 15 15 18 11 11 11 12 12 30 12 12 12 13 13 32 12 12 12 17 17 34 7 7 11 1 1 1 13 13 36 1 1 2 8 8 22 19 19 19 39 39 40 9 9 20 20 20 25 22 22 26 23 23 26 10 10 24 1 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 19 17 20 38 38 4 22 22 6 26 26 14 17 27 17 27 27 15 16 28 16 28 28 15 18 29 18 29 29 12 30 31 30 31 31 13 32 33 32 33 33 17 34 35 34 35 35 11 16 16 13 36 37 36 37 37 2 21 21 22 23 23 39 40 41 40 41 41 20 24 24 25 42 42 26 43 43 26 44 44 24 25 25 117.1912 115.5474 119.9834 124.2865 115.7295 121.9381 119.573 118.4889 124.0992 117.5929 118.3078 101.7704 105.5981 114.6389 100.5324 117.9203 114.4715 101.606 101.3647 116.4739 108.4097 114.0858 113.5094 102.5748 113.5517 110.1996 110.9239 111.6764 107.9251 94.5794 113.1034 112.891 113.3768 113.8176 108.6608 103.6579 112.4354 110.1507 112.2608 110.9675 107.4025 101.1197 111.1442 113.2552 110.8923 113.1646 107.2834 122.5257 130.1506 107.3211 110.9363 108.8006 104.3816 112.0179 110.3032 110.1232 123.262 110.8059 125.932 121.7548 120.6829 117.5623 109.4043 111.3923 109.2732 109.6494 107.1042 109.9177 122.1213 116.7943 121.0842 121.2399 117.1988 121.5613 119.0903 119.9663 120.9434 119.6199 121.4845 118.8956 119.1837 119.4128 121.4035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 18 18 17 17 8 8 7 7 38 38 3 3 4 4 5 5 6 6 14 14 14 17 17 17 27 27 27 13 13 13 17 17 17 27 27 27 13 13 14 14 27 27 15 15 15 16 16 16 28 28 28 14 14 14 16 16 16 28 28 28 14 14 14 15 15 15 28 28 28 11 11 11 18 18 18 29 29 29 11 11 11 15 15 15 29 29 29 12 12 34 34 35 35 1 1 1 2 2 2 8 8 23 23 8 8 22 22 9 9 20 20 20 20 42 42 22 22 43 43 23 23 44 1 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 18 18 18 19 19 8 8 17 17 20 20 20 20 22 22 22 22 26 26 26 26 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 13 36 37 2 21 20 38 11 16 22 23 22 23 20 24 20 24 24 25 24 25 15 18 29 15 18 29 15 18 29 12 30 31 12 30 31 12 30 31 7 16 7 16 7 16 11 30 31 11 30 31 11 30 31 13 32 33 13 32 33 13 32 33 17 34 35 17 34 35 17 34 35 12 32 33 12 32 33 12 32 33 1 36 37 1 36 37 1 36 37 7 11 7 11 7 11 39 40 41 39 40 41 9 24 9 24 25 42 25 42 26 43 26 43 26 44 26 44 10 25 10 25 10 24 10 -104.2622 19.3982 136.9456 1.166 -178.725 -179.8033 0.4655 -178.9016 0.4239 -179.5485 0.3728 0.205 -179.8738 179.8624 0.0076 -0.0878 -179.9426 179.9334 -0.0235 -0.0248 -179.9817 -34.3899 85.3712 -153.4229 70.2077 -170.0313 -48.8253 -162.8363 -43.0752 78.1307 55.2829 173.1177 -62.9834 -53.2659 64.5689 -171.5322 -178.3914 -60.5566 63.3423 106.4439 -73.016 -148.051 32.4891 -20.6136 159.9264 -55.7964 -173.4078 61.7139 55.9271 -61.6842 173.4375 179.613 62.0016 -62.8767 35.7122 157.1856 -83.0666 -70.5704 50.903 170.6508 161.8909 -76.6357 43.112 -36.951 80.8036 -158.3381 69.4986 -172.7468 -51.8885 -162.6339 -44.8792 75.9791 -0.7694 -122.3598 117.4451 -122.3426 116.067 -4.1281 117.2234 -4.367 -124.5621 71.5431 -50.2544 -173.2999 -173.5642 64.6384 -58.4071 -50.9287 -172.7261 64.2284 -176.8077 2.5966 65.2545 -115.3412 -55.357 124.0473 -118.992 2.3993 124.0393 61.1205 -177.4881 -55.8482 0.0184 179.8671 -179.9052 -0.0565 -179.8895 0.1318 0.035 -179.9438 179.8874 -0.0634 0.0309 -179.9198 0.0113 -179.98 179.9891 -0.0022 -179.9385 0.0175 0.0118 179.9678 179.917 -0.0389 -0.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.19439999999975 AuxInfo=1/0/N:21,25,23,15,14,16,24,18,19,12,13,26,11,20,17,22,8,7,10,9,2,5,6,3,4,1/E:(22,23)(24,25)/CRV:2.3,3.3,7.3,9.3,12.3,14.3,15.3,16.3,18.2,21.1,22.1,23.1,24.1,25.1/rA:44OO1O1O1O1O1N2NNNCCCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s5s6;;;s11;s11s12;s12s13;s12;s7s11s16;s1s13;s1s2;s8;s19;s9s20;s20;s22;s23;s10s24s25;s11;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s8;s21;s21;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262943 0.000000 10.036537 10.044469 0.000000 8.361259 8.470289 2.157142 0.000000 10.135094 9.432385 6.158972 7.028536 0.000000 11.131377 10.651367 4.775403 6.207260 2.164098 0.000000 4.860776 4.595487 5.525284 3.891524 6.892230 7.284940 0.000000 6.108155 5.959873 4.137854 2.581235 6.316224 6.337605 1.388518 0.000000 8.865518 8.850945 1.216196 1.236512 5.986167 5.005991 4.313134 2.924846 0.000000 10.110596 9.542469 4.985974 6.023956 1.220831 1.220420 6.453859 5.668859 4.915961 0.000000 3.302904 3.111157 7.813165 5.925557 9.070745 9.684695 2.462279 3.746154 6.600187 8.780311 0.000000 4.809444 5.175149 7.889715 5.762644 10.559783 10.775516 3.677972 4.440936 6.764079 10.051323 2.280974 0.000000 2.428422 3.346101 8.415135 6.498013 9.833001 10.420029 3.375453 4.524261 7.230740 9.537096 1.565761 2.448725 0.000000 4.355912 4.092530 8.415083 6.395619 10.258755 10.734520 3.533449 4.600049 7.236742 9.895509 1.554922 1.556890 2.433360 0.000000 3.770594 4.769723 8.498452 6.430413 10.826423 11.157984 4.081599 4.962408 7.367043 10.387118 2.445845 1.554199 1.559543 2.409800 0.000000 5.298584 5.544985 6.333568 4.215886 9.280813 9.334485 2.579721 3.013684 5.205378 8.679895 2.450466 1.559156 2.949395 2.411243 2.519857 0.000000 4.421286 4.362112 6.301665 4.391700 8.186894 8.529143 1.295009 2.321320 5.093594 7.732352 1.534051 2.390694 2.464027 2.368004 2.908613 1.520921 0.000000 1.458442 2.721849 9.861763 7.993479 10.708098 11.515596 4.641132 5.893922 8.671404 10.553060 2.570802 3.599116 1.527711 3.218822 2.566654 4.402374 3.843915 0.000000 1.380548 1.208552 10.115911 8.573908 9.498785 10.703621 4.819423 6.123394 8.941365 9.608329 3.487131 5.433970 3.215362 4.642000 4.705595 5.770660 4.623249 2.439062 0.000000 6.863635 6.559410 3.624452 2.824317 4.965618 4.988801 2.376291 1.375542 2.543229 4.293337 4.837193 5.790803 5.625123 5.818029 6.237954 4.387714 3.559224 6.883774 6.695877 0.000000 2.332088 2.440590 10.587840 9.254830 9.271367 10.640256 5.645064 6.822802 9.470260 9.518162 4.783761 6.756354 4.427184 6.060781 5.929015 6.930883 5.701109 3.709106 1.486772 7.160322 0.000000 8.200470 7.993479 2.299751 2.306643 4.730378 4.147412 3.699565 2.437429 1.451430 3.775264 6.146616 6.800308 6.867135 7.006159 7.307214 5.292053 4.758151 8.194129 8.094542 1.437776 8.500959 0.000000 6.623722 6.051962 4.766169 4.254132 4.097374 4.721043 2.796322 2.457857 3.826704 3.750070 5.034967 6.470098 5.865860 6.204872 6.782854 5.252737 4.090674 6.896081 6.199901 1.437736 6.463986 2.467040 0.000000 9.119433 8.800444 2.686839 3.560452 3.556775 2.734612 4.841231 3.720132 2.442866 2.474925 7.301104 8.146890 8.033244 8.248572 8.601881 6.663919 6.004121 9.273905 8.882420 2.465107 9.106735 1.413578 2.816342 0.000000 7.714468 7.071892 4.945215 5.012714 2.731184 3.586859 4.163388 3.702646 4.277181 2.496291 6.364792 7.835899 7.166741 7.547062 8.125815 6.594733 5.457807 8.124620 7.187012 2.444310 7.239343 2.827224 1.367141 2.444193 0.000000 8.912044 8.408191 4.072618 4.730790 2.301632 2.302294 5.024681 4.202058 3.726404 1.466912 7.395409 8.593954 8.163519 8.482804 8.957625 7.213624 6.291845 9.247119 8.494096 2.826583 8.558057 2.429153 2.421061 1.385859 1.428446 0.000000 3.120811 2.245225 8.213334 6.484964 8.700793 9.541849 2.701055 4.080114 7.000129 8.549976 1.103020 3.336606 2.260637 2.273976 3.439225 3.440823 2.244828 2.756396 2.863920 4.939344 4.138576 6.336275 4.825456 7.348289 6.071481 7.241209 0.000000 5.740612 6.125230 8.351532 6.198903 11.458019 11.553978 4.632916 5.238787 7.291335 10.891167 3.327290 1.095629 3.438466 2.265273 2.240102 2.238841 3.376569 4.430580 6.418405 6.607208 7.771242 7.499032 7.393618 8.879252 8.750778 9.427223 4.337349 0.000000 2.444024 3.677253 7.918660 6.125574 9.219023 9.782154 3.167438 4.180898 6.764172 8.916636 2.213606 3.177031 1.114591 3.376487 2.213274 3.224443 2.588719 2.152724 3.265249 5.158212 4.175359 6.353741 5.377576 7.459564 6.620377 7.574876 2.759871 4.180477 0.000000 5.262400 4.613609 8.246124 6.290367 10.110484 10.546384 3.653878 4.591886 7.097312 9.732152 2.236785 2.243204 3.442737 1.097471 3.424423 2.701613 2.670997 4.227174 5.342362 5.745619 6.738586 6.877653 6.146578 8.092012 7.448396 8.339615 2.689697 2.688782 4.292763 0.000000 4.239573 3.959964 9.508839 7.485302 11.131464 11.717929 4.508741 5.650898 8.327432 10.836690 2.231339 2.240030 2.729616 1.097247 2.696462 3.424848 3.379327 2.983989 4.551304 6.836148 6.030214 8.063822 7.115456 9.280723 8.438330 9.446309 2.686960 2.690013 3.814816 1.763327 0.000000 4.266748 5.554688 8.157772 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6.698178 4.322251 7.856776 5.040098 5.342506 6.424401 6.642789 7.097521 4.025234 2.522690 4.360797 2.667682 3.871829 3.742310 4.363977 0.000000 5.802716 6.629868 5.691536 3.458078 9.223104 9.044139 2.970131 2.933491 4.588263 8.460502 3.265430 2.241346 3.380433 3.401018 2.750441 1.107630 2.218887 4.877026 6.588431 4.228528 7.701164 4.909280 5.288391 6.301726 6.580010 7.003488 4.250675 2.737027 3.412077 3.778137 4.337016 2.482980 3.745147 1.785301 0.000000 2.123374 2.338018 10.484151 8.388668 11.664254 12.436304 5.196192 6.448643 9.225209 11.436572 2.811926 3.591274 2.202937 2.924974 2.872563 4.678880 4.236525 1.104701 2.527045 7.568205 4.005428 8.872806 7.686439 10.039063 8.987961 10.078034 2.967322 4.258241 3.087980 3.868952 2.295716 3.808710 2.595758 5.490371 5.290726 0.000000 2.064269 3.673645 10.413689 8.399934 11.646792 12.360107 5.479859 6.597255 9.202137 11.399258 3.554595 4.125339 2.180334 4.057009 2.795014 5.023187 4.644220 1.103374 3.232008 7.651469 4.386241 8.878671 7.795990 10.009828 9.044321 10.071629 3.878969 4.824574 2.516672 5.130334 3.737400 3.266009 2.542824 6.034874 5.278043 1.810110 0.000000 6.729613 7.412936 3.773139 1.773308 7.049685 6.766304 2.166157 1.039975 2.519796 6.212942 4.093076 4.134292 4.752275 4.650900 4.778958 2.582740 2.575095 6.255901 7.291451 2.050613 8.091122 2.602292 3.354456 4.007595 4.511750 4.760085 4.657248 4.752095 4.514279 4.630301 5.737422 4.634275 5.857863 2.534968 2.385156 6.741117 6.856547 0.000000 3.127753 2.815497 11.096706 9.595770 9.616003 11.144383 5.700972 7.018931 9.858716 9.905777 4.753798 6.940780 5.019593 5.829676 6.540426 7.131594 5.769091 4.440159 2.148338 7.433952 1.104125 8.863783 6.681103 9.515973 7.512704 8.911085 3.779844 7.924842 5.065779 6.218791 5.729185 7.239487 6.854522 7.775382 7.779782 4.628463 5.180371 7.862252 0.000000 2.429289 3.341115 11.350601 9.816744 10.116997 11.561007 6.069302 7.344716 10.126290 10.359450 5.028682 7.017647 4.722383 6.205241 6.231788 7.297704 6.047234 3.920593 2.169564 7.812757 1.099000 9.203148 7.158558 9.889710 8.009596 9.350742 4.322456 8.008870 4.557017 6.858676 6.060083 6.761852 6.459445 8.134491 7.749205 4.390826 4.316943 8.121180 1.800823 0.000000 3.158632 2.783569 12.533756 10.891118 11.312438 12.816048 7.020921 8.384659 11.276172 11.589087 5.590130 7.519525 5.501955 6.442051 6.903497 8.024687 6.839045 4.452277 2.146255 8.943005 1.103584 10.378127 8.301656 11.110350 9.187853 10.568310 4.776625 8.408354 5.668922 6.975483 6.055711 7.636893 6.945547 8.754360 8.656179 4.482008 4.948836 9.135824 1.775876 1.803346 0.000000 5.885991 6.464546 5.805226 4.943230 4.841945 5.788525 2.417918 2.643269 4.700827 4.670333 4.450752 6.075179 5.269305 5.723983 6.290226 4.988870 3.685989 6.271177 6.050419 2.164362 6.176766 3.443776 1.091319 3.932334 2.171111 3.436948 4.133252 7.058006 4.800020 5.735853 6.576236 6.456277 7.295715 5.255544 5.236988 6.860290 7.045622 3.672979 5.593129 6.133558 7.226259 0.000000 10.387503 11.177341 2.380102 3.954008 3.985539 2.450755 5.868041 4.634622 2.640901 2.701406 8.332932 8.838304 8.989724 9.168220 9.321267 7.295047 6.931606 10.367648 10.834418 3.478335 11.117913 2.175227 3.934279 1.092945 3.456376 2.173266 8.505085 9.453165 8.425652 9.001028 10.241645 9.027088 10.425245 7.106485 6.968408 11.006823 10.939965 4.714864 10.607384 10.955209 12.194910 5.025267 0.000000 8.099468 8.702514 6.076392 6.160175 2.424956 3.980492 4.856619 4.608924 5.379275 2.696360 6.981558 8.545710 7.728391 8.237757 8.747326 7.339684 6.161240 8.665770 8.195933 3.462252 7.985133 3.920564 2.171760 3.437995 1.093047 2.175136 6.600557 9.491730 7.135792 8.168061 9.093490 8.797956 9.770904 7.484320 7.440214 9.304785 9.376538 5.484821 7.263478 7.817194 8.967714 2.532757 4.340421 0.000000 0.3190398 0.0857183 0.0700689 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= 282 283 283 283 284 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 95866 LenC2= 14477 LenP2D= 44601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.27D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 281 282 282 282 282 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1288.38856450083 -1288.48997935063 -0.101414849793 -1285.84897346124 2.641005889383 -1288.74530584164 -2.896332380397 -1288.78479722957 -0.039491387931 -1288.82521620696 -0.040418977393 -1289.00636870528 -0.181152498316 -1289.04226240404 -0.035893698758 -1289.05437346982 -0.012111065781 -1289.05579345305 -0.001419983231 -1289.05630493909 -0.000511486044 -1289.05634280286 -0.000037863763 -1289.05634955637 -0.000006753513 -1289.05640709867 -0.000057542301 -1289.05636587232 0.000041226348 -1289.05642426228 -0.000058389957 -1289.05642193239 0.000002329888 -1289.05642446656 -0.000002534167 -1289.05642747901 -0.000003012447 -1289.05642753093 -0.000000051924 -1289.05642753712 -0.000000006188 -1289.05642753814 -0.000000001027 -1289.05642753824 -0.000000000094 -1289.05642753824 -0.000000000003 -1289.05642754 24 1.284847341645e+03 -7.575938845792e+03 2.720401774866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 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. -3.58394190e+00 -8.90415815e-01 -2.88908898e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 8 8 7 7 7 7 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 -0.004873347 0.006837024 -0.018589712 0.007783023 -0.006081810 0.068330827 0.093832621 -0.024635327 -0.021538525 -0.072562578 -0.061072813 -0.003078474 -0.019970777 0.093146947 0.025691992 0.088139080 -0.037293701 -0.023214529 0.005651356 0.017992040 0.003366640 -0.010323038 -0.011073747 -0.001249776 -0.016517694 0.065438718 0.018866521 -0.053036557 -0.046687228 -0.002685777 0.009933549 0.001201566 0.006824183 0.000046606 0.000300810 0.001670813 0.001010101 -0.000500693 -0.002155832 -0.000724564 -0.000589695 -0.003717212 0.001926429 -0.006907364 -0.001375331 0.001495304 -0.006752481 -0.001714686 -0.016709198 0.001300357 0.005310603 -0.006397892 -0.003755699 -0.006983935 -0.007545723 0.008553241 -0.051356808 0.000057616 -0.010573675 -0.002660306 0.003143064 0.020099925 -0.007821781 0.002009746 0.024910380 0.005928691 -0.021960692 -0.012296174 0.000537444 0.013446259 -0.012611220 -0.005282040 0.019710443 0.015983117 0.000610413 -0.019525541 -0.000313351 0.003175774 0.002533992 -0.003536983 -0.003628924 -0.000214537 -0.003550880 -0.000021875 -0.005341174 -0.000767659 0.003904869 0.004674650 -0.000865914 0.002280139 -0.005340628 0.000369868 -0.001893526 0.001708236 -0.001745735 -0.002495247 -0.003603668 0.000399224 0.001891691 0.001469039 -0.001064406 0.002691420 0.001420841 -0.001215754 -0.003339874 0.000492917 -0.002710078 0.001051256 0.001566510 -0.005482051 0.003249299 0.006280053 0.012928288 0.002077170 0.001473179 0.000103282 0.002537584 -0.000373229 -0.003408731 0.002325957 -0.000088359 0.000371719 0.002874726 0.002342032 -0.003913384 -0.001383231 -0.007101494 0.002725422 0.001796218 0.000064043 -0.003255376 -0.000806833 0.093832621 0.021557836 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1289.09395176475 -1289.09396172609 -0.000009961333 -1289.09396164834 0.000000077749 -1289.09396170673 -0.000000058388 -1289.09396179092 -0.000000084194 -1289.09396182097 -0.000000030047 -1289.09396182155 -0.000000000587 -1289.09396182171 -0.000000000153 -1289.09396182173 -0.000000000024 -1289.09396182 9 1.283378924800e+03 -7.502825435123e+03 2.684742479739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.819168 -18.814046 -18.813092 -18.799501 -18.799190 -18.773465 -14.225212 -14.211541 -14.089907 -14.062358 -10.044597 -10.010583 -9.998759 -9.984708 -9.975206 -9.970018 -9.960287 -9.955111 -9.945136 -9.935788 -9.935143 -9.934949 -9.933571 -9.922574 -9.919427 -9.918269 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 N 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 1.13244 0.85925 0.95428 0.89152 1.23837 1.01795 1.15143 0.46880 0.22019 0.32214 1.13253 0.85916 0.97457 0.86248 1.02648 1.26013 1.09051 0.36785 0.39281 0.28618 1.13276 0.85881 0.99236 0.93343 0.94272 1.29534 1.04784 0.21665 0.40532 0.36379 1.13272 0.85890 0.98101 0.94309 1.01222 1.19722 1.09011 0.25429 0.38783 0.41618 1.13276 0.85883 0.99106 0.92904 1.36249 0.87710 1.04586 0.45068 0.19022 0.37499 1.13276 0.85882 0.99146 0.92972 0.98609 1.25640 1.04285 0.24739 0.39230 0.36982 1.15990 0.83004 0.90073 0.77911 0.83605 1.13734 0.89820 -0.07155 0.24583 0.27674 1.15918 0.83098 0.83043 0.76565 0.92124 1.02718 1.13917 0.10767 0.21862 0.44021 1.15964 0.83049 0.89058 0.65259 0.93921 0.99540 0.97673 0.04384 0.17889 0.30984 1.15965 0.83048 0.89325 0.64574 0.98378 0.96160 0.96664 0.13844 0.09430 0.31051 1.17432 0.81395 0.72298 0.66568 0.84517 0.92627 0.85226 0.01440 0.21931 0.06788 1.17438 0.81411 0.72432 0.58784 0.83453 0.91525 0.84812 0.01665 0.19612 0.02532 1.17437 0.81407 0.72612 0.57230 0.86776 0.86198 0.87396 0.05852 0.03002 0.08135 1.17431 0.81416 0.72233 0.65120 0.92341 0.83142 0.89716 0.26580 0.07582 0.16483 1.17431 0.81420 0.72146 0.65949 0.92027 0.84383 0.88706 0.23109 0.09188 0.15820 1.17426 0.81417 0.72146 0.66349 0.88855 0.86060 0.92952 0.13174 0.11572 0.25886 1.17448 0.81387 0.76765 0.40907 0.90595 0.88661 0.73413 -0.08517 0.09769 0.19988 1.17443 0.81406 0.74581 0.66607 0.92754 0.66599 0.98762 0.13169 0.05967 0.22877 1.17471 0.81403 0.81584 0.22220 0.71950 0.90345 0.79488 0.15658 0.04016 0.06478 1.17438 0.81398 0.77169 0.31452 0.86610 0.92929 0.77986 -0.04936 -0.06533 0.17076 1.17417 0.81435 0.72789 0.71352 0.93931 0.85251 0.95547 0.21674 0.13715 0.22203 1.17427 0.81398 0.75523 0.36543 0.93274 0.77520 0.89481 -0.14894 -0.06052 0.23563 1.17432 0.81409 0.75098 0.55707 0.96698 0.88544 0.78257 0.10830 0.02083 0.23501 1.17436 0.81397 0.75575 0.61357 0.96593 0.92585 0.72965 0.16058 0.17264 0.18642 1.17441 0.81400 0.75776 0.57590 0.90455 0.97564 0.72573 0.07982 0.15317 0.20751 1.17433 0.81401 0.76340 0.36257 0.83154 0.89582 0.86558 -0.14202 -0.23295 0.22221 0.51435 0.19662 0.51740 0.23410 0.51663 0.22314 0.51374 0.24213 0.51420 0.23836 0.51496 0.26436 0.51456 0.25565 0.50615 0.23274 0.50840 0.25247 0.50864 0.24662 0.51433 0.24487 0.46530 0.15024 0.50244 0.24931 0.50617 0.23875 0.50240 0.24676 0.50678 0.19229 0.49636 0.16823 0.50519 0.20271 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O O N N N N 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 -0.256373 -0.252708 -0.189028 -0.273568 -0.213016 -0.207610 0.007619 -0.440332 0.022787 0.015603 -0.302219 -0.136625 -0.060460 -0.520449 -0.501798 -0.558364 0.095854 -0.401656 0.293878 0.294103 -0.753151 0.262170 -0.295591 -0.498705 -0.368486 0.445504 0.289023 0.248498 0.260223 0.244131 0.247435 0.220683 0.229792 0.261113 0.239133 0.244735 0.240799 0.384464 0.248248 0.255076 0.250837 0.300930 0.335408 0.292093 0.00000 -3.61207233e+00 -5.62837279e-01 -3.22468117e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.1810 -1.4306 -0.8196 9.3278 -196.2232 -156.1344 -151.8699 -2.3736 11.0530 -2.2395 -28.1474 11.9414 16.2059 -2.3736 11.0530 -2.2395 -314.4621 29.8439 -32.9609 -156.3789 -94.2224 -55.6875 34.6761 -15.3406 -0.0787 3.0090 -16432.6940 -3838.5720 -501.7286 -867.4901 433.5391 -523.0739 -37.2817 42.8003 -29.5258 -3307.8393 -2498.5350 -700.4752 -75.7495 13.5808 -26.7164 0 -1289.0939618 9.683E-9 1.456E-5 -20.9268817,8.8781633,12.0487184,-1.7646941,8.2176147,-1.6650245 C01 [X(C16H18N4O6)] -3.6120723 -0.5628373 -0.3224681 @ -0.000014304 -0.000019425 -0.000020753 0.000015935 -0.000005797 -0.000014004 0.000023540 -0.000008612 0.000013536 -0.000032302 -0.000034829 0.000009211 -0.000005933 0.000026460 0.000017649 0.000027351 -0.000016798 0.000013295 -0.000002274 0.000021693 0.000019535 -0.000003510 0.000021251 -0.000019144 0.000023084 0.000053723 -0.000028539 -0.000028343 -0.000011121 -0.000027776 0.000019106 0.000010720 -0.000006592 0.000003146 0.000005521 0.000000421 -0.000018730 -0.000010527 0.000001937 0.000019492 0.000014971 0.000000253 0.000014964 -0.000013383 0.000001379 -0.000001839 -0.000000209 -0.000038011 -0.000002003 -0.000023574 0.000053651 0.000005470 0.000043862 -0.000008648 -0.000026298 -0.000015507 0.000010607 -0.000015471 -0.000001805 -0.000003297 0.000013835 -0.000003052 -0.000014804 0.000013024 -0.000017305 0.000011074 -0.000003847 0.000000180 -0.000001697 -0.000013796 -0.000009637 0.000013841 -0.000010818 -0.000005437 0.000005125 0.000014378 0.000005711 0.000009246 -0.000000959 -0.000010283 0.000000442 0.000000049 -0.000004619 -0.000001782 -0.000007511 0.000004469 -0.000004137 -0.000001037 0.000002533 -0.000002339 -0.000006009 0.000001551 -0.000006649 -0.000000324 0.000002566 -0.000003483 -0.000005363 -0.000003340 0.000006758 -0.000006070 -0.000000154 0.000008217 0.000005641 -0.000002035 0.000003038 -0.000005242 0.000001776 -0.000002504 0.000005337 0.000002744 -0.000006795 0.000012055 -0.000006480 0.000014522 -0.000001265 0.000002424 0.000000591 0.000001100 -0.000000771 -0.000003398 -0.000004068 -0.000000497 -0.000005663 -0.000002264 0.000000248 0.000000352 0.000003890 -0.000001405 0.000002905 -0.000001819 0.000004198 0.000002429 344.19439999999975 AuxInfo=1/0/N:21,25,23,15,14,16,24,18,19,12,13,26,11,20,17,22,8,7,10,9,2,5,6,3,4,1/E:(22,23)(24,25)/CRV:2.3,3.3,7.3,9.3,12.3,14.3,15.3,16.3,18.2,21.1,22.1,23.1,24.1,25.1/rA:44OO1O1O1O1O1N2NNNCCCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s5s6;;;s11;s11s12;s12s13;s12;s7s11s16;s1s13;s1s2;s8;s19;s9s20;s20;s22;s23;s10s24s25;s11;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s8;s21;s21;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000281956 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H18N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.19439999999975 0 1 AuxInfo=1/0/N:21,25,23,15,14,16,24,18,19,12,13,26,11,20,17,22,8,7,10,9,2,5,6,3,4,1/E:(22,23)(24,25)/CRV:2.3,3.3,7.3,9.3,12.3,14.3,15.3,16.3,18.2,21.1,22.1,23.1,24.1,25.1/rA:44OO1O1O1O1O1N2NNNCCCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s5s6;;;s11;s11s12;s12s13;s12;s7s11s16;s1s13;s1s2;s8;s19;s9s20;s20;s22;s23;s10s24s25;s11;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s8;s21;s21;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16958.inp" -scrdir="/scratch/" chk=000281956-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000281956 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000150 0.000037 0.060948 0.011932 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.868582e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2245.6101304754 296 696 296 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.19439999999975 AuxInfo=1/0/N:21,25,23,15,14,16,24,18,19,12,13,26,11,20,17,22,8,7,10,9,2,5,6,3,4,1/E:(22,23)(24,25)/CRV:2.3,3.3,7.3,9.3,12.3,14.3,15.3,16.3,18.2,21.1,22.1,23.1,24.1,25.1/rA:44OO1O1O1O1O1N2NNNCCCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s5s6;;;s11;s11s12;s12s13;s12;s7s11s16;s1s13;s1s2;s8;s19;s9s20;s20;s22;s23;s10s24s25;s11;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s8;s21;s21;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338277 0.000000 10.278030 11.077543 0.000000 8.433407 9.173810 2.277831 0.000000 10.461545 11.126874 6.279288 7.175981 0.000000 11.491617 12.250331 4.804770 6.319863 2.285833 0.000000 4.873626 5.456970 5.633958 3.910167 6.970251 7.384182 0.000000 6.181194 6.851537 4.231806 2.601946 6.381476 6.407090 1.402594 0.000000 9.018574 9.790662 1.287052 1.318040 6.063545 5.034482 4.349381 2.946835 0.000000 10.404341 11.123343 5.028371 6.106883 1.294927 1.292748 6.493706 5.684955 4.922490 0.000000 3.169560 3.434924 7.847603 5.815280 9.261515 9.848368 2.484040 3.735263 6.570795 8.906786 0.000000 4.791766 5.105194 7.727833 5.467350 10.613614 10.756351 3.689480 4.353419 6.567668 10.018871 2.290924 0.000000 2.494822 3.658177 8.414796 6.365621 9.973678 10.532014 3.390914 4.499316 7.173110 9.613807 1.577648 2.467588 0.000000 4.154985 3.860440 8.372286 6.200870 10.449975 10.867004 3.570863 4.574141 7.145297 10.005518 1.559698 1.558085 2.434241 0.000000 3.890400 4.808549 8.342825 6.153028 10.866552 11.132201 4.077388 4.869049 7.175346 10.345086 2.463051 1.559787 1.578925 2.416280 0.000000 5.342900 5.827458 6.188068 3.943778 9.270448 9.268947 2.584686 2.909110 5.013538 8.592539 2.459967 1.559686 2.985783 2.412047 2.530245 0.000000 4.391637 4.888388 6.334163 4.304553 8.279201 8.610312 1.312557 2.297380 5.061089 7.769481 1.518161 2.390578 2.466136 2.367092 2.900701 1.535698 0.000000 1.491980 2.786467 9.917062 7.894609 10.990790 11.757152 4.700069 5.921156 8.667864 10.763218 2.604985 3.593441 1.536258 3.204068 2.566245 4.431551 3.864754 0.000000 1.403440 1.252732 10.864103 9.052421 10.608507 11.803139 5.269256 6.657297 9.585405 10.655031 3.521332 5.375312 3.419662 4.357800 4.798026 5.938452 4.863681 2.471703 0.000000 7.020816 7.724008 3.702363 2.859349 5.039523 5.060072 2.403243 1.372610 2.544478 4.312383 4.884571 5.718603 5.639187 5.843878 6.158771 4.280721 3.560717 6.979846 7.430625 0.000000 2.400869 2.465671 11.451980 9.836353 10.347923 11.785141 5.976609 7.324450 10.199044 10.573005 4.705273 6.736263 4.646551 5.725312 6.130222 7.107598 5.862494 3.793065 1.512224 7.867038 0.000000 8.391552 9.145165 2.375857 2.388808 4.792115 4.181031 3.744024 2.463505 1.460431 3.769708 6.182171 6.688298 6.868086 7.003363 7.191413 5.158254 4.760709 8.272823 8.858926 1.447095 9.297401 0.000000 6.811104 7.462525 4.840878 4.289959 4.164285 4.809192 2.806247 2.440578 3.826010 3.775040 5.144871 6.468486 5.932260 6.312557 6.768962 5.194628 4.116574 7.073479 7.068404 1.435684 7.242660 2.465341 0.000000 9.364702 10.128111 2.735995 3.644547 3.633048 2.769072 4.892858 3.748532 2.446945 2.476773 7.374260 8.056553 8.063442 8.285358 8.505847 6.542413 6.023826 9.402442 9.774470 2.489893 10.036631 1.412427 2.841336 0.000000 7.962156 8.621832 5.018911 5.080538 2.774022 3.663666 4.196920 3.711999 4.287463 2.502310 6.508241 7.853114 7.262425 7.688884 8.130487 6.549245 5.507054 8.347331 8.170359 2.462955 8.156601 2.828070 1.390686 2.462679 0.000000 9.165662 9.886838 4.134656 4.809315 2.369085 2.376114 5.057258 4.212245 3.734594 1.472760 7.499296 8.549394 8.220585 8.568997 8.903043 7.119814 6.317772 9.423292 9.461467 2.839652 9.522075 2.423304 2.433952 1.398725 1.425137 0.000000 2.873717 2.779270 8.305757 6.423833 8.964833 9.788493 2.706973 4.087864 7.019524 8.754245 1.097521 3.345886 2.266549 2.289168 3.459368 3.435578 2.211287 2.818425 2.854733 5.031472 3.883624 6.423009 4.992331 7.486453 6.282376 7.414578 0.000000 5.719902 5.886375 8.119669 5.843662 11.487499 11.488283 4.650281 5.142945 7.043170 10.824561 3.342919 1.100761 3.459470 2.273419 2.246330 2.239193 3.385218 4.415105 6.273872 6.513940 7.689262 7.350525 7.378223 8.747857 8.749209 9.352128 4.355104 0.000000 2.646799 4.296835 7.982083 6.078098 9.320587 9.887305 3.184797 4.184384 6.764797 8.973317 2.216577 3.212862 1.104794 3.379979 2.236559 3.295982 2.611745 2.150674 3.762088 5.181988 4.718552 6.381873 5.415613 7.503299 6.681150 7.619004 2.735890 4.220664 0.000000 5.016493 4.357906 8.209702 6.101549 10.320415 10.695318 3.693461 4.572780 7.013117 9.859765 2.236536 2.238471 3.447791 1.103796 3.431039 2.683386 2.666734 4.223696 5.001088 5.782208 6.280805 6.885445 6.268221 8.142329 7.606449 8.442194 2.699431 2.691477 4.300978 0.000000 3.950924 3.350245 9.468017 7.286025 11.367465 11.887161 4.546267 5.631391 8.239927 10.986052 2.232958 2.242922 2.707362 1.102554 2.694498 3.429167 3.375448 2.926775 4.031331 6.878748 5.492886 8.075372 7.252416 9.339928 8.617262 9.564936 2.711209 2.702268 3.787266 1.792423 0.000000 4.514381 5.760369 7.940522 5.812724 10.789917 10.906376 4.297960 4.844374 6.843577 10.197511 3.252317 2.228487 2.243329 3.392190 1.104008 2.728692 3.282361 3.297354 5.589756 6.083400 6.814516 6.974144 6.805222 8.281804 8.119165 8.771770 4.255499 2.735638 2.406490 4.322002 3.783392 0.000000 4.034612 4.814321 9.400159 7.190160 11.929108 12.234669 5.119702 5.961253 8.249356 11.434563 3.206293 2.201521 2.228901 2.847519 1.106592 3.496475 3.914205 2.556812 4.905352 7.255253 6.311908 8.294663 7.828251 9.611750 9.191045 9.995862 4.084649 2.505598 3.000672 3.878651 2.697430 1.781613 0.000000 6.258419 6.448250 5.866957 3.647720 9.297448 9.156847 2.987496 3.026453 4.756678 8.554587 3.184348 2.216113 3.995866 2.834973 3.508929 1.109239 2.191741 5.378015 6.698178 4.322250 7.856777 5.040098 5.342506 6.424401 6.642790 7.097521 4.025235 2.522690 4.360797 2.667682 3.871829 3.742310 4.363978 0.000000 5.802715 6.629868 5.691535 3.458078 9.223104 9.044138 2.970131 2.933491 4.588263 8.460501 3.265430 2.241346 3.380434 3.401018 2.750441 1.107630 2.218887 4.877026 6.588430 4.228528 7.701164 4.909280 5.288391 6.301726 6.580010 7.003487 4.250675 2.737027 3.412077 3.778137 4.337016 2.482980 3.745148 1.785301 0.000000 2.123374 2.338017 10.484151 8.388668 11.664254 12.436304 5.196192 6.448643 9.225209 11.436572 2.811926 3.591275 2.202937 2.924974 2.872564 4.678880 4.236525 1.104701 2.527044 7.568204 4.005428 8.872806 7.686438 10.039063 8.987961 10.078034 2.967322 4.258242 3.087980 3.868952 2.295717 3.808710 2.595759 5.490372 5.290726 0.000000 2.064269 3.673644 10.413689 8.399934 11.646792 12.360107 5.479858 6.597256 9.202138 11.399258 3.554595 4.125339 2.180334 4.057010 2.795014 5.023188 4.644220 1.103374 3.232008 7.651469 4.386241 8.878671 7.795989 10.009827 9.044321 10.071629 3.878970 4.824575 2.516672 5.130334 3.737401 3.266009 2.542825 6.034875 5.278044 1.810110 0.000000 6.729613 7.412935 3.773138 1.773308 7.049685 6.766304 2.166157 1.039975 2.519797 6.212942 4.093076 4.134292 4.752275 4.650900 4.778957 2.582740 2.575095 6.255901 7.291451 2.050613 8.091122 2.602293 3.354455 4.007595 4.511750 4.760084 4.657248 4.752095 4.514279 4.630301 5.737422 4.634275 5.857863 2.534968 2.385156 6.741117 6.856547 0.000000 3.127753 2.815497 11.096706 9.595770 9.616003 11.144383 5.700972 7.018931 9.858716 9.905777 4.753798 6.940780 5.019593 5.829676 6.540426 7.131594 5.769091 4.440158 2.148338 7.433952 1.104125 8.863783 6.681103 9.515973 7.512704 8.911085 3.779844 7.924841 5.065780 6.218791 5.729185 7.239487 6.854522 7.775383 7.779782 4.628463 5.180371 7.862252 0.000000 2.429289 3.341115 11.350601 9.816744 10.116997 11.561007 6.069302 7.344717 10.126291 10.359450 5.028682 7.017647 4.722383 6.205242 6.231788 7.297704 6.047234 3.920593 2.169565 7.812757 1.099000 9.203148 7.158558 9.889710 8.009597 9.350742 4.322456 8.008870 4.557018 6.858676 6.060083 6.761852 6.459445 8.134491 7.749205 4.390826 4.316943 8.121180 1.800823 0.000000 3.158632 2.783570 12.533755 10.891118 11.312438 12.816048 7.020921 8.384660 11.276173 11.589087 5.590130 7.519525 5.501954 6.442052 6.903497 8.024687 6.839045 4.452277 2.146255 8.943004 1.103584 10.378127 8.301656 11.110349 9.187854 10.568310 4.776625 8.408354 5.668922 6.975483 6.055712 7.636893 6.945547 8.754360 8.656179 4.482008 4.948836 9.135825 1.775876 1.803346 0.000000 5.885990 6.464545 5.805226 4.943230 4.841945 5.788525 2.417918 2.643269 4.700827 4.670333 4.450752 6.075179 5.269305 5.723983 6.290225 4.988869 3.685988 6.271176 6.050419 2.164362 6.176766 3.443776 1.091319 3.932334 2.171112 3.436948 4.133252 7.058005 4.800020 5.735852 6.576236 6.456277 7.295715 5.255544 5.236988 6.860289 7.045622 3.672978 5.593128 6.133558 7.226258 0.000000 10.387504 11.177341 2.380103 3.954009 3.985539 2.450754 5.868041 4.634622 2.640901 2.701406 8.332933 8.838304 8.989725 9.168220 9.321268 7.295048 6.931607 10.367648 10.834418 3.478336 11.117914 2.175228 3.934279 1.092946 3.456376 2.173265 8.505086 9.453166 8.425653 9.001028 10.241645 9.027089 10.425246 7.106486 6.968408 11.006823 10.939966 4.714864 10.607385 10.955210 12.194910 5.025268 0.000000 8.099468 8.702514 6.076392 6.160175 2.424956 3.980492 4.856619 4.608924 5.379275 2.696360 6.981558 8.545710 7.728391 8.237757 8.747326 7.339683 6.161239 8.665770 8.195933 3.462253 7.985133 3.920564 2.171761 3.437995 1.093047 2.175136 6.600558 9.491729 7.135792 8.168061 9.093490 8.797956 9.770905 7.484320 7.440214 9.304785 9.376538 5.484821 7.263478 7.817194 8.967715 2.532758 4.340421 0.000000 C16H18N4O6 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 0 344.19439999999975 AuxInfo=1/0/N:21,25,23,15,14,16,24,18,19,12,13,26,11,20,17,22,8,7,10,9,2,5,6,3,4,1/E:(22,23)(24,25)/CRV:2.3,3.3,7.3,9.3,12.3,14.3,15.3,16.3,18.2,21.1,22.1,23.1,24.1,25.1/rA:44OO1O1O1O1O1N2NNNCCCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s5s6;;;s11;s11s12;s12s13;s12;s7s11s16;s1s13;s1s2;s8;s19;s9s20;s20;s22;s23;s10s24s25;s11;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s8;s21;s21;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3190398 0.0857184 0.0700689 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= 18528 NPrTT= 95866 LenC2= 14477 LenP2D= 44601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.27D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 282 282 282 282 282 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1288.38518417177 -1288.49334232342 -0.108158151657 -1285.73641469887 2.756927624552 -1288.64568611061 -2.909271411735 -1286.09237300154 2.553313109067 -1288.90819243914 -2.815819437606 -1288.59828609649 0.309906342651 -1289.00355427456 -0.405268178064 -1289.06828574247 -0.064731467914 -1289.07804958097 -0.009763838502 -1289.09136058409 -0.013311003116 -1289.09376931008 -0.002408725992 -1289.09396950310 -0.000200193023 -1289.09399163519 -0.000022132087 -1289.09393910085 0.000052534343 -1289.09394108099 -0.000001980137 -1289.09391784817 0.000023232818 -1289.09394410277 -0.000026254600 -1289.09394967540 -0.000005572634 -1289.09394992004 -0.000000244638 -1289.09394994169 -0.000000021651 -1289.09394994428 -0.000000002590 -1289.09394994438 -0.000000000094 -1289.09394994441 -0.000000000039 -1289.09394994 24 1.283378997818e+03 -7.502825658573e+03 2.684742580335e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 402653184 MDV= 402472211 LenX= 402472211 LenY= 402384154 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652444 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= 650000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 1.55D+03 2.98D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 1.38D+03 8.23D+00. 132 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 3.06D+00 1.65D-01. 132 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 2.48D-03 4.09D-03. 103 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 6.14D-07 5.64D-05. 20 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 6.70D-11 1.23D-06. 2 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 1.92D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 653 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.458 -39.771 277.379 -13.465 -7.705 132.732 810.431 -66.951 630.255 -58.613 -25.769 245.563 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7020.100S 2018-04-25T11:27:13.000+02:00 -18.81916 -18.81405 -18.81309 -18.79950 -18.79919 -18.77346 -14.22521 -14.21154 -14.08991 -14.06236 -10.04459 -10.01058 -9.99876 -9.98471 -9.97521 -9.97002 -9.96029 -9.95511 -9.94513 -9.93579 -9.93515 -9.93495 -9.93357 -9.92257 -9.91943 -9.91827 -1.11977 -1.10832 -1.01890 -0.97277 -0.96018 -0.95295 -0.94304 -0.85928 -0.83347 -0.80293 -0.77238 -0.73639 -0.73075 -0.69724 -0.68217 -0.67326 -0.66079 -0.64450 -0.62949 -0.59949 -0.56284 -0.55801 -0.53576 -0.52383 -0.51903 -0.51031 -0.49887 -0.49509 -0.48318 -0.48069 -0.47495 -0.46917 -0.46911 -0.44810 -0.44672 -0.43995 -0.43161 -0.42663 -0.42556 -0.42409 -0.41198 -0.40398 -0.40337 -0.39252 -0.38460 -0.37291 -0.36730 -0.36057 -0.35417 -0.34731 -0.33715 -0.33523 -0.33174 -0.32253 -0.31424 -0.30734 -0.30381 -0.28661 -0.28298 -0.28237 -0.27768 -0.26825 -0.26612 -0.26216 -0.25713 -0.24540 -0.24245 -0.23839 -0.21992 -0.15198 -0.13756 -0.07806 -0.06120 -0.05888 -0.03663 0.03143 0.03341 0.04650 0.05401 0.06294 0.07265 0.07285 0.07789 0.08611 0.08877 0.10260 0.10338 0.10756 0.11023 0.11519 0.11864 0.12586 0.12985 0.13029 0.13413 0.13697 0.13913 0.14144 0.14880 0.15034 0.15372 0.15659 0.16184 0.16627 0.17181 0.18078 0.19145 0.19454 0.19566 0.19964 0.20558 0.21613 0.22449 0.22924 0.23400 0.23903 0.24300 0.24964 0.25161 0.25761 0.26068 0.27156 0.27812 0.28609 0.29099 0.29394 0.29495 0.29773 0.30508 0.31281 0.32553 0.32944 0.33516 0.33962 0.34298 0.35402 0.35629 0.36366 0.36626 0.36955 0.37383 0.37462 0.37863 0.38475 0.39200 0.39708 0.40393 0.41014 0.41687 0.42301 0.43313 0.43690 0.44432 0.45151 0.45920 0.46446 0.47528 0.48339 0.48901 0.50378 0.50581 0.51156 0.52175 0.52623 0.53198 0.54409 0.55196 0.55915 0.56003 0.57195 0.58577 0.59281 0.59734 0.60765 0.61195 0.62113 0.62947 0.63200 0.65914 0.66427 0.66943 0.67502 0.67944 0.68996 0.71836 0.73089 0.73839 0.74149 0.75255 0.77962 0.79653 0.81314 0.81680 0.83314 0.83926 0.85518 0.86304 0.87471 0.88963 0.89421 0.90993 0.93107 0.94475 0.95072 0.95376 0.96738 0.97775 0.98909 1.00427 1.01806 1.03838 1.05298 1.05786 1.07959 1.08181 1.08266 1.10194 1.11133 1.12392 1.13702 1.13878 1.16915 1.18146 1.19308 1.22873 1.24208 1.26303 1.28233 1.29411 1.31976 1.34483 1.35906 1.37663 1.39199 1.42300 1.46574 1.49769 1.54142 1.56699 1.59543 1.63662 1.73451 1.73890 1.77400 22.21347 22.35041 22.41910 22.52388 22.52718 22.54595 22.55463 22.59244 22.60520 22.61778 22.62080 22.64742 22.65000 22.66648 22.67667 22.72919 31.32513 31.35370 31.48399 31.52297 41.44532 41.44956 41.49477 41.51744 41.54018 41.56599 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O O N N N N 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 -0.256405 -0.252728 -0.189030 -0.273567 -0.213021 -0.207617 0.007674 -0.440321 0.022786 0.015614 -0.302314 -0.136725 -0.060332 -0.520323 -0.501789 -0.558333 0.095775 -0.401670 0.293949 0.294120 -0.753186 0.262088 -0.295604 -0.498618 -0.368507 0.445494 0.289009 0.248506 0.260200 0.244119 0.247416 0.220673 0.229795 0.261130 0.239133 0.244730 0.240796 0.384472 0.248250 0.255084 0.250840 0.300934 0.335406 0.292095 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 O O O O O O N N N N C C C C C C C C C C C C C C C C -0.256405 -0.252728 -0.189030 -0.273567 -0.213021 -0.207617 0.007674 -0.055849 0.022786 0.015614 -0.013304 0.111781 0.199868 -0.028788 -0.051320 -0.058069 0.095775 0.083856 0.293949 0.294120 0.000988 0.262088 0.005330 -0.163212 -0.076412 0.445494 0.00000 3.63165756e+00 -4.14613438e-01 3.27651222e-01 3.96458014e+02 -3.97714235e+01 2.77379241e+02 -1.34645118e+01 -7.70547585e+00 1.32732426e+02 -43.0919 -7.7246 -3.6075 -0.0007 0.0002 0.0004 5.0066 17.1452 21.6742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -43.0908 17.1144 21.5951 27.9655 44.0393 53.4742 58.0985 63.1306 77.9201 78.1754 132.6306 144.2221 152.7184 163.6142 178.4910 196.0497 234.7055 268.5596 303.8157 306.4280 316.3019 355.3279 361.7929 379.7361 397.7677 418.1238 441.0613 453.8893 458.5727 498.2083 512.7809 515.2845 546.1318 576.1342 580.9861 604.8581 617.3359 645.1474 652.4779 673.2459 706.0010 725.1552 731.1644 753.3566 764.0946 779.1723 810.9543 814.5004 824.9145 849.2653 862.0298 863.6132 876.8069 889.2287 915.6221 926.9764 948.4182 953.2027 955.2052 964.6983 994.3995 1002.7627 1011.7669 1015.8282 1027.3257 1041.1612 1048.7490 1052.7178 1086.0510 1100.5767 1105.9465 1127.6194 1136.9566 1150.9793 1164.4371 1166.6970 1188.0920 1203.4285 1213.1760 1222.1387 1232.3589 1234.0434 1248.9009 1263.4771 1268.8494 1282.0752 1299.4880 1302.3328 1311.0686 1335.8492 1339.9266 1359.3611 1360.8425 1385.6459 1387.0008 1439.1451 1449.4631 1450.0135 1456.1993 1457.5559 1474.7367 1476.7045 1490.8683 1516.1876 1577.9766 1617.0152 1625.5346 1644.2158 2972.5951 2997.4860 3009.5122 3019.8873 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