Gaussian 09 GINC-KIMIK2020 CBGUSER 000100461 EM64L-G09RevD.01 5-Oct-2017 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 372.2143999999998 0 1 AuxInfo=1/0/N:25,26,15,16,17,18,19,20,27,28,21,22,23,24,11,12,7,8,9,10,5,6,13,14,1,3,2,4/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2,25.1,26.1,27.1,28.1/rA:46O1O1O1O1NNN2N2NNN2N2NNCCCCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;;;;s1s3;s2s4;s5;s5;s6s15;s6s16;s7;s8;s9s11s19;s10s12s20;s9s13;s10s14;s9;s10;s11s23;s12s24;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15730.inp" -scrdir="/scratch/" chk=000100461.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 000100461 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 14 14 14 14 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 2 2 2 2 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 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 1 2 3 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 23 24 25 25 25 26 26 26 27 28 13 14 13 14 7 15 16 8 17 18 19 20 21 23 25 22 24 26 21 27 22 28 23 24 17 29 30 18 31 32 33 34 35 36 21 37 22 38 27 28 39 40 41 42 43 44 45 46 1.2185 1.2188 1.2244 1.2247 1.358 1.4978 1.4992 1.3518 1.5046 1.5025 1.3075 1.3093 1.3895 1.41 1.4639 1.3897 1.4106 1.4638 1.3889 1.3644 1.3895 1.3641 1.4437 1.4428 1.5385 1.1113 1.1168 1.5406 1.1156 1.1138 1.1148 1.1127 1.1129 1.1136 1.4602 1.1042 1.459 1.1038 1.4234 1.4235 1.1082 1.1075 1.1125 1.1081 1.1075 1.1124 1.0836 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 15 8 8 17 5 6 21 21 23 22 22 24 21 22 1 1 3 2 2 4 5 5 5 17 17 29 5 5 5 18 18 31 6 6 6 15 15 33 6 6 6 16 16 35 7 7 21 8 8 22 9 9 11 10 10 12 9 9 13 10 10 14 9 9 9 39 39 40 10 10 10 42 42 43 11 11 23 12 12 24 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 15 16 16 17 18 18 19 20 23 25 25 24 26 26 27 28 3 23 23 4 24 24 17 29 30 29 30 30 18 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 21 37 37 22 38 38 11 19 19 12 20 20 13 27 27 14 28 28 39 40 41 40 41 41 42 43 44 43 44 44 23 45 45 24 46 46 121.461 111.4019 110.8606 111.0999 121.355 112.5808 123.0243 123.0331 106.538 126.9601 126.5009 106.5675 126.9511 126.4808 106.7102 106.741 124.7533 116.7606 118.4862 124.6703 116.7807 118.549 112.6062 110.5527 106.6076 110.4043 110.4036 105.9943 112.9539 106.3536 109.8489 110.5655 109.8666 107.0364 108.276 108.9488 111.7367 110.0395 110.9644 106.855 109.1138 111.7593 109.294 110.572 109.0492 106.9937 119.9019 127.2232 112.8733 119.9789 127.2382 112.7828 110.5849 128.2228 121.1901 110.5328 128.3584 121.1081 126.9226 106.461 126.6161 126.9703 106.4337 126.596 110.5915 110.5272 111.5422 107.4769 108.4153 108.1542 110.5334 110.5035 111.5646 107.53 108.3816 108.1973 109.7055 123.7109 126.5836 109.7248 123.7145 126.5607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 7 7 7 16 16 16 7 7 7 15 15 15 17 18 8 8 8 18 18 18 8 8 8 17 17 17 5 5 6 6 23 23 25 25 21 21 25 25 21 21 21 23 23 23 24 24 26 26 22 22 26 26 22 22 22 24 24 24 27 27 21 21 28 28 22 22 1 1 3 3 2 2 4 4 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 7 7 37 37 8 8 38 38 9 9 13 13 10 10 14 14 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 7 7 15 15 15 15 15 15 16 16 16 16 16 16 8 8 17 17 17 17 17 17 18 18 18 18 18 18 19 19 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 22 22 22 22 24 24 24 24 26 26 26 26 26 26 21 21 27 27 22 22 28 28 23 23 23 23 24 24 24 24 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 28 19 19 17 29 30 17 29 30 18 31 32 18 31 32 20 20 15 33 34 15 33 34 16 35 36 16 35 36 21 37 22 38 11 19 11 19 13 27 13 27 39 40 41 39 40 41 12 20 12 20 14 28 14 28 42 43 44 42 43 44 9 19 23 45 10 20 24 46 9 27 9 27 10 28 10 28 6 33 34 6 33 34 6 33 34 6 35 36 6 35 36 6 35 36 9 11 9 11 10 12 10 12 11 45 11 45 12 46 12 46 23.4034 156.8909 79.0362 -44.9814 -159.7471 -54.671 -178.6886 66.5457 -85.3375 153.2064 37.7043 53.1883 -68.2678 176.2301 158.1012 22.2869 161.4458 41.7804 -76.0536 -58.691 -178.3564 63.8096 -167.2279 70.174 -48.0648 57.5405 -65.0575 176.7037 171.4818 -9.0275 171.3007 -8.7978 -0.1886 -179.6509 -179.841 0.6967 179.921 0.101 -0.4245 179.7555 -50.3211 68.5763 -171.0595 130.0935 -111.0091 9.355 -0.1202 -179.803 -179.8509 0.4663 179.9286 0.0562 -0.339 179.7885 -53.7077 65.2037 -174.3788 126.6133 -114.4753 5.9422 0.2015 179.7077 -0.1333 179.896 0.1371 179.8466 -0.0989 179.9232 179.5678 -0.6472 -0.4506 179.3343 179.6695 -0.4828 -0.3748 179.4729 56.7234 175.7014 -66.2467 -179.177 -60.1991 57.8528 -62.3028 56.6751 174.727 -54.1066 69.2006 -173.4218 64.938 -171.7548 -54.3772 -177.1386 -53.8313 63.5463 -13.5511 167.0374 166.889 -12.5225 -6.9663 173.3807 173.1188 -6.5343 0.0203 179.9899 -179.8004 0.1692 0.0269 -179.996 -179.8462 0.1309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 108522 LenC2= 14822 LenP2D= 45467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.67D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00146 0.00456 0.00493 0.00637 0.00814 0.01105 0.01124 0.01179 0.01288 0.01301 0.01315 0.01479 0.01487 0.01509 0.01610 0.01661 0.01728 0.01845 0.01894 0.01914 0.01920 0.01937 0.01974 0.02074 0.02301 0.02641 0.03071 0.03516 0.03861 0.04418 0.04652 0.04969 0.05347 0.05576 0.05988 0.06174 0.07487 0.07591 0.07652 0.07682 0.07957 0.08471 0.08824 0.08897 0.08955 0.09197 0.09718 0.09835 0.10063 0.12698 0.15511 0.15629 0.15788 0.15986 0.16000 0.16001 0.16005 0.16030 0.16080 0.16138 0.16258 0.16602 0.21428 0.21951 0.22459 0.22532 0.23074 0.23422 0.23655 0.24448 0.24841 0.24972 0.24999 0.25000 0.25004 0.25008 0.25012 0.25209 0.25615 0.27024 0.27473 0.28160 0.29476 0.30271 0.30707 0.30980 0.31922 0.32040 0.32096 0.32120 0.32213 0.32250 0.32327 0.32332 0.32374 0.32549 0.32658 0.32795 0.32809 0.32859 0.32928 0.33142 0.33566 0.35566 0.35577 0.35989 0.36188 0.36454 0.36825 0.37557 0.38337 0.38682 0.39169 0.40552 0.41421 0.43343 0.44983 0.45314 0.45501 0.46689 0.48773 0.50659 0.52233 0.56848 0.59618 0.65825 0.68142 0.72691 0.93350 0.94774 0.95966 RFO step: Lambda=-4.81286016D-08. 1 2 0.00091477 0.00000070 0.00000054 0.00000022 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 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 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 2.45314 2.45296 2.46695 2.46660 2.58608 2.80550 2.78134 2.58764 2.79653 2.80513 2.51149 2.51112 2.63924 2.66744 2.79472 2.63929 2.66684 2.79497 2.60997 2.59292 2.60962 2.59297 2.70082 2.70138 2.92060 2.08045 2.08830 2.93237 2.08904 2.07972 2.08175 2.10066 2.10152 2.08562 2.72994 2.07898 2.73105 2.07822 2.66726 2.66733 2.08101 2.08258 2.07263 2.08134 2.08199 2.07255 2.05282 2.05279 2.19957 2.01120 1.97231 1.98329 2.17254 2.04201 2.12052 2.11785 1.84268 2.19254 2.24796 1.84263 2.19223 2.24830 1.84697 1.84698 2.15333 2.03631 2.09354 2.15330 2.03624 2.09364 1.91706 1.93775 1.87681 1.93300 1.91680 1.88120 1.94487 1.89812 1.88911 1.90359 1.92106 1.90663 1.91973 1.87197 1.92750 1.93977 1.91507 1.88930 1.91784 1.92926 1.90990 1.92631 1.89069 1.88914 2.14535 2.18461 1.95321 2.14309 2.18770 1.95240 1.94619 2.24440 2.09260 1.94625 2.24400 2.09293 2.21591 1.86529 2.20198 2.21597 1.86548 2.20174 1.90838 1.91337 1.89355 1.88610 1.93611 1.92629 1.90949 1.91132 1.89353 1.88535 1.93395 1.93013 1.92365 2.14576 2.21378 1.92344 2.14578 2.21397 0.24750 2.88774 1.62604 -0.51786 -2.57184 -1.02363 3.11566 1.06167 -1.70635 2.47791 0.40836 0.99929 -1.09964 3.11400 2.85073 0.15646 2.64884 0.53717 -1.51803 -0.90447 -3.01614 1.21184 -2.73656 1.41632 -0.66264 0.86591 -1.26439 2.93984 3.08114 -0.05509 3.08251 -0.05725 -0.00253 3.13707 3.13587 -0.00771 -3.14130 0.00169 0.00361 -3.13658 -0.95869 1.10607 -3.07239 2.17897 -2.03946 0.06526 -0.00004 -3.14151 -3.13422 0.00750 3.14020 -0.00033 -0.00914 3.13352 -1.00868 1.05461 -3.12040 2.14208 -2.07781 0.03036 0.00233 -3.13747 -0.00118 3.14146 0.00041 -3.14130 -0.00062 -3.14145 3.13548 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0.00026 0.00030 0.00024 0.00027 -0.00002 0.00008 -0.00007 0.00003 0.00008 0.00012 0.00011 0.00011 0.00016 0.00014 0.00022 0.00026 0.00025 0.00012 0.00014 0.00005 0.00005 0.00007 -0.00002 0.00010 0.00012 0.00003 -0.00034 -0.00033 -0.00024 -0.00023 -0.00025 -0.00031 -0.00013 -0.00018 -0.00006 0.00002 -0.00009 -0.00001 0.00018 0.00001 0.00010 -0.00008 0.00002 0.00003 0.00003 0.00005 -0.00001 0.00007 0.00004 -0.00011 -0.00005 -0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00006 0.00000 0.00005 -0.00001 -0.00003 0.00005 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00003 0.00004 -0.00005 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00015 0.00022 -0.00008 0.00009 0.00014 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00004 0.00005 -0.00001 -0.00005 0.00003 -0.00002 -0.00001 -0.00003 0.00002 -0.00006 0.00003 0.00001 0.00003 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0.00017 -0.00006 -0.00029 -0.00009 -0.00008 0.00019 -0.00015 0.00009 0.00047 0.00075 0.00045 0.00074 -0.00008 0.00012 -0.00012 0.00009 0.00007 0.00013 0.00012 0.00012 0.00019 0.00018 0.00029 0.00036 0.00035 -0.00004 -0.00010 -0.00017 -0.00009 -0.00016 -0.00022 -0.00004 -0.00011 -0.00017 0.00001 0.00027 -0.00028 -0.00001 -0.00020 -0.00052 -0.00006 -0.00038 0.00031 0.00010 0.00008 -0.00013 0.00031 0.00006 0.00014 -0.00011 2.45313 2.45299 2.46698 2.46667 2.58609 2.80567 2.78141 2.58739 2.79646 2.80504 2.51151 2.51119 2.63914 2.66747 2.79475 2.63921 2.66690 2.79497 2.61002 2.59301 2.60968 2.59303 2.70100 2.70151 2.92063 2.08043 2.08826 2.93243 2.08900 2.07970 2.08174 2.10066 2.10154 2.08557 2.72994 2.07898 2.73101 2.07820 2.66716 2.66724 2.08104 2.08253 2.07263 2.08131 2.08202 2.07253 2.05282 2.05280 2.19931 2.01109 1.97215 1.98347 2.17273 2.04205 2.12050 2.11799 1.84266 2.19257 2.24795 1.84261 2.19224 2.24831 1.84689 1.84690 2.15346 2.03626 2.09347 2.15338 2.03618 2.09363 1.91701 1.93775 1.87663 1.93313 1.91685 1.88125 1.94484 1.89806 1.88919 1.90364 1.92095 1.90670 1.91978 1.87194 1.92746 1.93988 1.91502 1.88926 1.91789 1.92924 1.90994 1.92620 1.89075 1.88911 2.14540 2.18456 1.95322 2.14313 2.18764 1.95241 1.94624 2.24443 2.09252 1.94631 2.24404 2.09284 2.21581 1.86532 2.20206 2.21593 1.86548 2.20177 1.90844 1.91328 1.89352 1.88608 1.93603 1.92644 1.90941 1.91138 1.89354 1.88530 1.93413 1.93001 1.92366 2.14584 2.21368 1.92348 2.14586 2.21385 0.24837 2.88731 1.62458 -0.51945 -2.57339 -1.02383 3.11533 1.06139 -1.70500 2.47925 0.40961 0.99947 -1.09946 3.11408 2.85118 0.15588 2.64801 0.53619 -1.51892 -0.90432 -3.01614 1.21193 -2.73566 1.41735 -0.66159 0.86572 -1.26446 2.93979 3.08081 -0.05510 3.08273 -0.05719 -0.00251 3.13734 3.13567 -0.00766 -3.14126 0.00150 0.00389 -3.13654 -0.96045 1.10427 -3.07407 2.17692 -2.04154 0.06330 0.00023 -3.14154 -3.13415 0.00727 3.14002 -0.00068 -0.00910 3.13339 -1.00690 1.05633 -3.11880 2.14362 -2.07634 0.03171 0.00250 -3.13753 -0.00147 3.14137 0.00033 -3.14111 -0.00076 -3.14136 3.13595 -0.00702 -0.00620 3.13401 3.13551 -0.00714 -0.00693 3.13360 0.93300 3.00352 -1.19068 3.07976 -1.13291 0.95608 -1.12745 0.94307 3.03206 -0.87369 1.25830 -2.95951 1.22196 -2.92924 -0.86387 -2.96966 -0.83768 1.22770 -0.03672 3.10301 3.09987 -0.04359 -0.00040 3.14101 3.13972 -0.00206 -0.00003 3.14025 -3.14047 -0.00019 0.00092 3.14146 -3.13979 0.00076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000010 0.003726 0.000915 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.570393e-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 1 2 3 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 23 24 25 25 25 26 26 26 27 28 13 14 13 14 7 15 16 8 17 18 19 20 21 23 25 22 24 26 21 27 22 28 23 24 17 29 30 18 31 32 33 34 35 36 21 37 22 38 27 28 39 40 41 42 43 44 45 46 1.2981 1.298 1.3055 1.3053 1.3685 1.4846 1.4718 1.3693 1.4799 1.4844 1.329 1.3288 1.3966 1.4115 1.4789 1.3967 1.4112 1.479 1.3811 1.3721 1.3809 1.3721 1.4292 1.4295 1.5455 1.1009 1.1051 1.5517 1.1055 1.1005 1.1016 1.1116 1.1121 1.1037 1.4446 1.1002 1.4452 1.0997 1.4115 1.4115 1.1012 1.1021 1.0968 1.1014 1.1017 1.0967 1.0863 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 7 15 8 8 17 5 6 21 21 23 22 22 24 21 22 1 1 3 2 2 4 5 5 5 17 17 29 5 5 5 18 18 31 6 6 6 15 15 33 6 6 6 16 16 35 7 7 21 8 8 22 9 9 11 10 10 12 9 9 13 10 10 14 9 9 9 39 39 40 10 10 10 42 42 43 11 11 23 12 12 24 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 15 16 16 17 18 18 19 20 23 25 25 24 26 26 27 28 3 23 23 4 24 24 17 29 30 29 30 30 18 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 21 37 37 22 38 38 11 19 19 12 20 20 13 27 27 14 28 28 39 40 41 40 41 41 42 43 44 43 44 44 23 45 45 24 46 46 126.0262 115.2331 113.0051 113.6342 124.4772 116.9983 121.4971 121.3438 105.5778 125.6235 128.7984 105.5749 125.6055 128.8179 105.8236 105.8242 123.3769 116.6721 119.951 123.3751 116.668 119.9569 109.8397 111.0246 107.5334 110.7529 109.8248 107.7848 111.4326 108.7544 108.2381 109.0677 110.0686 109.242 109.9922 107.2562 110.4376 111.1407 109.7255 108.2487 109.8839 110.5384 109.4291 110.3694 108.3287 108.24 122.9196 125.1688 111.911 122.7898 125.3459 111.8642 111.5082 128.5946 119.897 111.5122 128.5715 119.9163 126.9625 106.8734 126.164 126.9655 106.8839 126.1506 109.3423 109.6278 108.4927 108.0657 110.931 110.368 109.4057 109.5107 108.4912 108.0226 110.8071 110.5886 110.2168 122.9429 126.8403 110.2048 122.9443 126.8509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 7 7 7 16 16 16 7 7 7 15 15 15 17 18 8 8 8 18 18 18 8 8 8 17 17 17 5 5 6 6 23 23 25 25 21 21 25 25 21 21 21 23 23 23 24 24 26 26 22 22 26 26 22 22 22 24 24 24 27 27 21 21 28 28 22 22 1 1 3 3 2 2 4 4 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 7 7 37 37 8 8 38 38 9 9 13 13 10 10 14 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 7 7 15 15 15 15 15 15 16 16 16 16 16 16 8 8 17 17 17 17 17 17 18 18 18 18 18 18 19 19 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 22 22 22 22 24 24 24 24 26 26 26 26 26 26 21 21 27 27 22 22 28 28 23 23 23 23 24 24 24 24 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 19 19 17 29 30 17 29 30 18 31 32 18 31 32 20 20 15 33 34 15 33 34 16 35 36 16 35 36 21 37 22 38 11 19 11 19 13 27 13 27 39 40 41 39 40 41 12 20 12 20 14 28 14 28 42 43 44 42 43 44 9 19 23 45 10 20 24 46 9 27 9 27 10 28 10 28 6 33 34 6 33 34 6 33 34 6 35 36 6 35 36 6 35 36 9 11 9 11 10 12 10 12 11 45 11 45 12 46 12 14.1808 165.4552 93.1654 -29.671 -147.3556 -58.6497 178.5139 60.8293 -97.7664 141.974 23.3975 57.255 -63.0047 178.4189 163.335 8.9645 151.7674 30.7775 -86.977 -51.8224 -172.8123 69.4333 -156.7936 81.1494 -37.9663 49.6129 -72.4442 168.4402 176.536 -3.1567 176.6149 -3.2804 -0.145 179.7411 179.6724 -0.4415 -179.9833 0.097 0.2071 -179.7126 -54.9287 63.3732 -176.0351 124.8456 -116.8525 3.7392 -0.0024 -179.9953 -179.5773 0.4299 179.92 -0.0189 -0.5236 179.5374 -57.7932 60.4248 -178.7858 122.7324 -119.0496 1.7398 0.1334 -179.764 -0.0677 179.9926 0.0233 -179.9832 -0.0353 -179.9919 179.6497 -0.4455 -0.3813 179.5235 179.6563 -0.416 -0.3905 179.5371 53.4532 172.0817 -68.2278 176.4498 -64.9217 54.7688 -64.615 54.0135 173.704 -50.0566 72.1009 -169.5581 70.0184 -167.8241 -49.4831 -170.1466 -47.9891 70.3519 -2.104 177.7738 177.6252 -2.497 -0.0116 179.9961 179.8964 -0.0959 -0.0193 179.9175 -179.9398 -0.003 0.0345 179.989 -179.9051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 372.2143999999998 AuxInfo=1/0/N:25,26,15,16,17,18,19,20,27,28,21,22,23,24,11,12,7,8,9,10,5,6,13,14,1,3,2,4/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2,25.1,26.1,27.1,28.1/rA:46O1O1O1O1NNN2N2NNN2N2NNCCCCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;;;;s1s3;s2s4;s5;s5;s6s15;s6s16;s7;s8;s9s11s19;s10s12s20;s9s13;s10s14;s9;s10;s11s23;s12s24;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.638190 0.000000 2.164406 16.094100 0.000000 15.801680 2.164118 15.379116 0.000000 7.913966 10.811346 6.926787 9.725306 0.000000 9.946427 7.911078 9.083957 6.925842 2.910824 0.000000 6.568771 11.504396 5.647143 10.477660 1.358020 3.778374 0.000000 10.873407 6.570406 10.105846 5.643192 4.243348 1.351793 5.007880 0.000000 3.601300 13.802229 2.875191 12.874679 4.320357 6.538937 2.983533 7.608455 0.000000 13.444088 3.601924 12.807624 2.876902 7.212814 4.316440 7.948518 2.979088 10.392320 0.000000 4.160878 13.449201 4.561620 12.287767 4.822391 6.660971 3.651982 7.569386 2.284043 10.139584 0.000000 13.379901 4.159972 12.514627 4.562029 7.582812 4.818281 8.194010 3.660343 10.441185 2.283992 10.612470 0.000000 1.218483 15.874791 1.224372 15.057666 6.861445 8.969481 5.525696 9.951229 2.553094 12.606403 3.674557 12.491087 0.000000 15.724096 1.218778 15.200196 1.224677 9.741729 6.858312 10.461326 5.524259 12.818414 2.553344 12.410383 3.673547 14.952448 0.000000 8.817832 10.040506 8.099939 8.732738 1.497792 2.466276 2.492147 3.651993 5.325021 6.462683 5.218054 7.264813 7.866834 8.904928 0.000000 8.657902 10.197567 7.417088 9.356409 1.499151 2.479240 2.361671 3.751647 5.112751 6.659774 5.967309 6.662458 7.540552 9.208553 2.467793 0.000000 9.279161 8.644929 8.672890 7.376728 2.526216 1.504607 3.249875 2.357030 5.924532 5.086412 5.627460 5.985975 8.384749 7.516886 1.538462 2.925529 0.000000 9.158918 8.810570 8.061728 8.095606 2.534223 1.502456 3.171150 2.489647 5.762391 5.317823 6.366521 5.209727 8.108081 7.859768 2.919995 1.540587 2.501459 0.000000 5.936577 11.934510 5.433502 10.776690 2.342884 4.492904 1.307484 5.604185 2.563866 8.428890 2.482261 8.887208 5.039152 10.861156 2.898113 3.580039 3.574502 4.177442 0.000000 11.456342 5.936485 10.575887 5.436055 5.130879 2.339098 5.821203 1.309333 8.284074 2.564481 8.451286 2.480838 10.516925 5.039294 4.794571 4.323353 3.582203 2.889991 6.536536 0.000000 4.489145 12.982267 4.199583 11.902331 3.667801 5.770448 2.396878 6.808886 1.389506 9.557482 1.388901 9.875153 3.650375 11.947998 4.356932 4.731117 4.916166 5.283735 1.460153 7.638568 0.000000 12.678601 4.489746 11.888423 4.201327 6.531983 3.662704 7.216785 2.398395 9.614076 1.389678 9.631923 1.389543 11.789080 3.650642 6.046571 5.772912 4.728598 4.348203 7.843348 1.459039 8.922929 0.000000 2.270051 14.746513 2.295540 13.819821 5.665753 7.763337 4.323410 8.752268 1.410034 11.428081 2.279791 11.490026 1.443706 13.780174 6.549309 6.494117 7.061822 7.042176 3.674681 9.420162 2.243731 10.689895 0.000000 14.581102 2.269732 13.948761 2.295727 8.566953 5.662558 9.268975 4.324269 11.629061 1.410643 11.393542 2.279857 13.765070 1.442789 7.864982 7.930779 6.480845 6.542296 9.759530 3.675140 10.836582 2.244790 12.630438 0.000000 4.353898 13.857253 2.855214 13.064526 4.148711 6.441770 2.963645 7.576172 1.463857 10.423295 3.702302 10.234522 3.148166 12.910571 5.442702 4.597833 6.125613 5.406527 3.173202 8.112070 2.553345 9.504538 2.566448 11.636687 0.000000 13.279415 4.354810 12.774826 2.857415 6.882966 4.146108 7.672724 2.950230 10.184644 1.463826 9.687089 3.702339 12.474574 3.148760 5.878161 6.605059 4.536865 5.437475 8.004486 3.175197 9.201716 2.553369 11.203520 2.566735 10.354084 0.000000 2.841902 14.508580 3.632839 13.447838 5.874461 7.789373 4.595435 8.693815 2.269763 11.250180 1.364395 11.554442 2.561616 13.511209 6.455291 6.896981 6.869450 7.323135 3.601498 9.476714 2.209155 10.665049 1.423432 12.461654 3.696666 10.888313 0.000000 14.506646 2.841124 13.742695 3.632862 8.723286 5.870452 9.360624 4.601538 11.616529 2.269890 11.621603 1.364084 13.660770 2.560620 8.251391 7.891115 6.906105 6.447031 9.970350 3.600451 10.973625 2.209867 12.626722 1.423489 11.490998 3.696697 12.596710 0.000000 8.510166 10.692316 8.016133 9.245538 2.155701 3.442545 2.731722 4.502574 5.171524 7.172973 4.688594 8.151897 7.647565 9.527070 1.111292 3.438727 2.189513 3.943621 2.638731 5.713831 4.038564 6.889922 6.269617 8.579836 5.537753 6.431114 5.988509 9.071107 0.000000 9.756685 10.061371 8.934507 8.712694 2.108729 2.739514 3.345551 3.864417 6.224241 6.525721 6.221664 7.398922 8.772950 8.919763 1.116776 2.727770 2.193635 3.316708 3.875933 4.973864 5.328109 6.169973 7.488747 7.918928 6.201255 5.894620 7.447136 8.346185 1.779351 0.000000 9.594468 10.252409 8.290083 9.380501 2.105670 2.779936 3.239063 3.990701 6.025773 6.756034 6.866010 6.826041 8.459932 9.260049 2.738971 1.115607 3.354898 2.196693 4.411780 4.542461 5.633916 5.927524 7.425705 8.016820 5.441823 6.663557 7.829796 8.013476 3.739893 2.522863 0.000000 8.186238 10.937958 6.740775 10.242996 2.149887 3.449131 2.496163 4.631457 4.752635 7.470078 6.013263 7.190533 7.020641 10.006922 3.434280 1.113834 3.930525 2.186392 3.799768 5.006279 4.682362 6.458058 6.135651 8.674487 3.962012 7.550383 6.756673 8.484651 4.284147 3.742449 1.792572 0.000000 10.122998 8.191218 9.650245 6.714242 3.482551 2.143847 4.252414 2.501379 6.851006 4.739977 6.281869 6.044396 9.286831 7.013475 2.187503 3.923125 1.114836 3.454213 4.402827 3.809481 5.736806 4.692419 7.921086 6.138364 7.155037 3.907402 7.582091 6.781290 2.534559 2.514612 4.160829 4.976359 0.000000 8.538815 8.827548 8.095127 7.621398 2.854076 2.177583 3.098237 2.793987 5.372397 5.363118 4.890663 6.164696 7.716135 7.731864 2.197684 3.375098 1.112666 2.818711 3.161088 3.886822 4.321226 4.980582 6.387418 6.700129 5.751088 4.884315 6.103842 7.080323 2.532535 3.122636 4.070434 4.196426 1.788916 0.000000 8.414544 8.985309 7.402334 8.355064 2.881246 2.176167 3.031554 2.906491 5.199001 5.584866 5.800400 5.336565 7.408792 8.074493 3.397329 2.194753 2.828643 1.112921 3.895060 3.194342 4.784102 4.577446 6.382098 6.748096 4.935506 5.777819 6.663591 6.581343 4.254035 4.061005 3.119240 2.496311 3.835536 2.692444 0.000000 9.933596 8.509285 8.693745 8.024076 3.477710 2.145513 4.140311 2.727655 6.605989 5.176009 7.389491 4.681601 8.854952 7.649549 3.902476 2.175656 3.456002 1.113628 5.226311 2.641795 6.267067 4.037950 7.889097 6.270611 6.076713 5.549122 8.276003 5.983079 4.971573 4.095234 2.487893 2.536354 4.276121 3.836206 1.789754 0.000000 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4.076597 4.192484 1.793377 0.000000 8.888565 9.097506 7.681747 8.513955 2.867000 2.144409 3.240013 3.002983 5.493444 5.678188 6.279213 5.345717 7.752799 8.147316 3.470894 2.201347 2.911831 1.112075 4.197749 3.264501 5.161276 4.640211 6.765167 6.816559 5.006632 5.868041 7.140725 6.612081 4.324638 4.089137 3.098048 2.465555 3.883116 2.836067 0.000000 10.382861 8.477516 9.012977 8.071874 3.425630 2.124021 4.264361 2.721109 6.861364 5.161870 7.711320 4.552000 9.189642 7.592782 3.882281 2.168662 3.446490 1.103661 5.408617 2.624319 6.531018 3.984796 8.216171 6.210829 6.200319 5.562603 8.633173 5.873266 4.945408 4.022340 2.423707 2.572963 4.198201 3.893449 1.795298 0.000000 6.537481 12.259107 6.364017 10.907787 2.691594 4.651944 2.158926 5.805949 3.448605 8.645202 2.550161 9.312714 5.733712 11.063646 2.697147 4.116269 3.499392 4.741001 1.100151 6.905133 2.117406 8.182012 4.317328 10.026442 4.230329 8.012305 3.877961 10.351635 2.012348 3.601713 4.771424 4.503146 4.132537 3.161042 4.674204 5.816644 0.000000 11.783899 6.537076 10.534151 6.364132 5.080184 2.691788 5.915518 2.160106 8.402923 3.448438 9.028105 2.549597 10.655172 5.733606 5.113241 4.071330 4.110394 2.641966 6.873232 1.099745 7.986091 2.117041 9.673352 4.316858 7.861735 4.230058 9.980189 3.877554 6.111391 5.255060 4.267731 4.567560 4.496935 4.447601 2.914427 2.034421 7.112815 0.000000 5.239949 14.049946 3.710234 13.267160 3.796718 6.252802 2.683382 7.559176 2.116284 10.519710 4.089449 10.270395 3.982840 13.042067 5.146759 4.208082 6.023239 5.264766 3.095713 8.130692 2.841324 9.560649 3.322433 11.744140 1.101222 10.423242 4.286952 11.569881 5.268261 5.752446 4.913281 3.507282 7.052392 5.828866 4.991765 5.922527 4.153102 7.745412 0.000000 5.159643 13.134396 3.614392 12.466950 3.943726 5.767786 2.786967 6.930176 2.120523 9.724730 4.123310 9.370499 3.905335 12.179277 5.229285 4.182818 5.657477 4.732471 3.200137 7.373591 2.898149 8.738123 3.285048 10.879883 1.102052 9.731065 4.277954 10.650222 5.452773 6.037720 5.146426 3.506771 6.728928 5.220089 4.110777 5.402054 4.272186 6.950216 1.783228 0.000000 4.055304 14.934910 2.113050 14.257631 5.316540 7.470897 4.076042 8.682561 2.102158 11.516732 4.383305 11.132321 2.769203 13.980371 6.618843 5.656628 7.266342 6.426720 4.213402 9.145292 3.420200 10.522576 2.712796 12.677179 1.096791 11.495124 4.047833 12.427327 6.686574 7.355505 6.486284 4.882420 8.313096 6.851473 5.885349 7.049329 5.258989 8.691792 1.810692 1.805231 0.000000 13.566920 5.218579 12.889035 3.679670 6.394199 3.822963 7.490811 2.701476 10.218566 2.117336 9.900245 4.102369 12.620487 3.960691 5.384769 6.162221 4.197634 5.150564 7.959457 3.126309 9.274297 2.859501 11.353761 3.312729 10.207069 1.101400 11.142941 4.287365 5.976502 5.229986 6.063576 7.156338 3.472595 4.770745 5.697755 5.221302 7.588200 4.192501 10.024205 9.509923 11.232973 0.000000 12.868163 5.183437 12.323763 3.649831 6.498374 3.911865 7.349711 2.757523 9.752835 2.118925 9.348036 4.108138 11.999569 3.930337 5.572155 6.396931 4.115790 5.187920 7.666237 3.165462 8.829675 2.877522 10.772567 3.295166 9.847137 1.101744 10.515987 4.276969 6.051600 5.767788 6.603004 7.308634 3.499958 4.263424 5.391226 5.425894 7.301157 4.228514 9.857488 9.077534 10.836973 1.782636 0.000000 14.639975 4.054195 14.077620 2.111413 7.954958 5.316320 8.934634 4.072072 11.470265 2.102220 11.029990 4.383940 13.762933 2.768039 6.942356 7.759182 5.615449 6.597720 9.294416 4.214257 10.518214 3.420911 12.516776 2.712348 11.531126 1.096745 12.236761 4.048075 7.429963 6.914302 7.769325 8.707503 4.859616 5.939880 6.950300 6.650739 8.878527 5.260570 11.466412 10.772917 12.532383 1.809452 1.807352 0.000000 2.724785 16.131025 4.206368 14.875659 6.893417 8.927981 5.674894 10.009383 3.323004 12.687358 2.164226 13.134899 2.920052 15.002911 7.357273 8.059350 7.936758 8.653692 4.550820 10.918248 3.239234 12.160218 2.238506 13.978163 4.739795 12.135697 1.086306 14.194968 6.704199 8.264136 8.895430 7.914427 8.594227 7.225442 8.137459 9.662692 4.705919 10.945504 5.326115 5.307637 4.950743 11.932591 11.239347 12.952139 0.000000 16.077141 2.724755 14.933004 4.206359 9.633495 6.892194 10.511355 5.673975 12.898722 3.322920 13.294132 2.164253 15.029422 2.920200 9.312944 8.725887 8.041022 7.309424 11.317917 4.551424 12.415192 3.239089 14.071691 2.238630 12.432548 4.739954 14.263868 1.086290 10.190920 9.312783 8.747052 9.258151 7.904247 8.311329 7.474994 6.693857 11.372412 4.705477 12.411617 11.451854 13.211470 5.324266 5.309214 4.950936 15.135596 0.000000 0.4978134 0.0422760 0.0419581 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= 281 282 283 283 283 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 108522 LenC2= 14571 LenP2D= 44771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.66D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 278 278 280 282 282 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1390.09142915084 -1390.26818303554 -0.176753884707 -1390.41528786443 -0.147104828885 -1388.50737911393 1.907908750497 -1390.43956304489 -1.932183930961 -1390.65975450750 -0.220191462608 -1390.66769194782 -0.007937440322 -1390.66927625264 -0.001584304820 -1390.66936095392 -0.000084701280 -1390.66941550930 -0.000054555374 -1390.66942457063 -0.000009061338 -1390.66961577291 -0.000191202274 -1390.66961685725 -0.000001084347 -1390.66960510817 0.000011749089 -1390.66961920061 -0.000014092442 -1390.66961975504 -0.000000554430 -1390.66961976183 -0.000000006798 -1390.66961976285 -0.000000001020 -1390.66961976293 -0.000000000071 -1390.66961976303 -0.000000000108 -1390.66961976 20 1.385703486465e+03 -8.102886244513e+03 2.898110951888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 939524096 MDV= 939318907 LenX= 939318907 LenY= 939218610 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. 2.38806768e-01 -2.39344187e+00 -1.16831666e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 7 7 7 7 7 7 7 7 7 7 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 0.063171748 0.064662177 0.046562590 -0.078644701 0.046785167 -0.043710138 0.011177728 -0.033131016 -0.095506488 0.002296692 -0.031406617 0.096386796 -0.024451662 0.005235720 -0.006608672 0.027900882 0.009954390 0.005457115 0.009806785 -0.001528850 -0.012345410 -0.012691701 -0.003879571 0.011044615 0.007845326 0.003284409 -0.004836096 -0.008539198 0.001530777 0.005464161 -0.010161869 -0.008482819 0.001281786 0.012235484 -0.005382738 -0.001564673 -0.065012499 -0.027585589 0.042164026 0.066418833 -0.013467052 -0.045274803 0.003384738 -0.014872706 0.008593558 0.005155901 -0.016951556 -0.005065394 -0.005015508 -0.007374125 0.000739957 -0.005160946 -0.005307298 -0.004051084 0.016638290 0.013350399 0.011558468 -0.017187091 0.009580293 -0.008638546 -0.000867705 0.006071815 0.012145240 -0.001682237 0.006578277 -0.011943642 -0.010168507 0.001426602 0.019845445 0.009031559 0.002658822 -0.020584232 -0.001026251 -0.010639085 -0.019236265 0.004542773 -0.008883755 0.019519887 0.005724889 -0.002963825 -0.016814933 -0.003778589 -0.003774786 0.017096749 -0.001150360 0.000425232 -0.005408118 0.001298514 0.007786140 -0.000718111 -0.000981102 0.007137790 0.000277689 -0.001468672 0.000611373 0.009201384 0.002240065 0.000145004 -0.008589114 -0.000775457 -0.000246671 -0.003681554 -0.000890317 0.000306950 0.003167844 0.003403417 -0.001628363 0.005131329 0.000324428 -0.000659018 -0.002396723 -0.000442156 -0.001094269 0.002185968 -0.001314462 0.004419201 0.002471815 0.001505345 -0.001215883 0.003049159 -0.006780800 0.001495305 0.010217902 0.000396600 0.004406207 -0.002412155 -0.001368596 -0.001676211 -0.003199914 0.005433252 0.002194481 -0.010947735 0.000472924 0.001142885 0.002119093 -0.000845788 0.000962386 -0.002148777 0.096386796 0.021362233 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1390.70859783878 -1390.70862490732 -0.000027068538 -1390.70862452280 0.000000384516 -1390.70862502460 -0.000000501802 -1390.70862503563 -0.000000011024 -1390.70862508764 -0.000000052011 -1390.70862509183 -0.000000004193 -1390.70862509213 -0.000000000301 -1390.70862509222 -0.000000000090 -1390.70862509217 0.000000000053 -1390.70862509 10 1.384813952143e+03 -8.037342508676e+03 2.865931126556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 939524096 MDV= 939318907 LenX= 939318907 LenY= 939218610 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13277 0.85882 0.99125 0.93601 1.02398 1.03010 1.22795 0.29347 0.34218 0.37750 1.13277 0.85882 0.99127 0.93598 1.00440 1.04123 1.23643 0.27086 0.35925 0.38277 1.13276 0.85885 0.98755 0.93619 1.29673 1.13337 0.85779 0.44774 0.40768 0.18770 1.13276 0.85885 0.98758 0.93617 1.33833 1.08785 0.86173 0.45663 0.39515 0.19084 1.15926 0.83107 0.83073 0.69364 0.93864 1.14320 0.95365 0.10861 0.34167 0.08417 1.15926 0.83107 0.82683 0.71697 0.89822 1.18610 0.94963 0.05938 0.39706 0.08473 1.15985 0.83017 0.89691 0.76200 0.86629 0.84805 1.16452 0.03207 0.19399 0.22483 1.15985 0.83016 0.89605 0.77073 0.86453 0.85163 1.16328 -0.03797 0.24716 0.23032 1.15922 0.83100 0.83247 0.70613 0.99543 1.08201 0.99391 0.15393 0.32597 0.09891 1.15923 0.83100 0.83270 0.70557 0.97299 1.10294 0.99513 0.10802 0.36878 0.10066 1.15986 0.83021 0.89429 0.77915 0.92543 0.87621 1.09286 0.04954 0.22112 0.26983 1.15986 0.83021 0.89443 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0.048450 0.048750 -0.406895 -0.384380 -0.342937 -0.348047 -0.327783 -0.330219 0.211686 0.209137 0.320382 0.320865 -0.627411 -0.627898 -0.348704 -0.348753 0.231609 0.253591 0.233266 0.250880 0.250587 0.236420 0.245859 0.234022 0.236652 0.239582 0.249314 0.242501 0.286625 0.246908 0.246472 0.286251 0.291978 0.291878 0.00000 1.63275168e-01 -2.26259445e+00 -8.08284376e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4150 -5.7509 -0.2054 5.7696 -309.8978 -165.1515 -165.7304 -5.1099 7.7803 1.0685 -96.3046 48.4418 47.8628 -5.1099 7.7803 1.0685 97.9879 -135.0029 -7.7938 -21.0833 -343.8970 -19.8283 7.6531 -59.9378 3.4371 38.1775 -40350.7130 -1355.4501 -1655.5157 -295.5586 1559.7276 -5.6358 26.5917 -39.5598 31.4514 -5397.9567 -5310.6689 -482.6728 65.7054 40.8427 14.0493 0 -1390.7086251 4.475E-9 1.894E-5 -71.6000995,36.0152752,35.5848243,-3.7990917,5.7844737,0.7944227 C01 [X(C14H18N10O4)] 0.1632752 -2.2625944 -0.0808284 @ 0.000012468 0.000004435 0.000020300 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AuxInfo=1/0/N:25,26,15,16,17,18,19,20,27,28,21,22,23,24,11,12,7,8,9,10,5,6,13,14,1,3,2,4/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2,25.1,26.1,27.1,28.1/rA:46O1O1O1O1NNN2N2NNN2N2NNCCCCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;;;;s1s3;s2s4;s5;s5;s6s15;s6s16;s7;s8;s9s11s19;s10s12s20;s9s13;s10s14;s9;s10;s11s23;s12s24;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000100461 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C14H18N10O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.2143999999998 0 1 AuxInfo=1/0/N:25,26,15,16,17,18,19,20,27,28,21,22,23,24,11,12,7,8,9,10,5,6,13,14,1,3,2,4/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2,25.1,26.1,27.1,28.1/rA:46O1O1O1O1NNN2N2NNN2N2NNCCCCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;;;;s1s3;s2s4;s5;s5;s6s15;s6s16;s7;s8;s9s11s19;s10s12s20;s9s13;s10s14;s9;s10;s11s23;s12s24;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11078.inp" -scrdir="/scratch/" chk=000100461-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 000100461 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 14 14 14 14 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 2 2 2 2 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 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| 0.000324 0.000063 0.072723 0.025494 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.353207e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2395.8887850034 316 744 316 102 102 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.2143999999998 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13.185334 2.929923 7.243633 4.403362 8.209686 3.035753 10.767880 0.000000 4.183072 14.277131 4.637411 12.997841 4.799012 6.860688 3.674317 7.983417 2.296201 10.748313 0.000000 14.065522 4.183004 12.897363 4.637516 7.489074 4.797973 8.363312 3.673918 10.801144 2.296122 11.253208 0.000000 1.298143 16.476079 1.305456 15.571762 6.943231 9.112987 5.576601 10.276478 2.541893 13.053163 3.661693 12.989421 0.000000 16.397913 1.298049 15.601356 1.305267 9.776613 6.941877 10.737195 5.573978 13.231650 2.541905 13.122781 3.661828 15.456160 0.000000 8.907833 10.222399 8.244044 8.944836 1.484608 2.478408 2.542972 3.665084 5.399807 6.569128 5.194036 7.252010 7.918493 9.034541 0.000000 8.891033 10.250345 7.627773 9.487859 1.471824 2.485610 2.399236 3.768365 5.242451 6.707225 6.048050 6.569365 7.701266 9.233220 2.465409 0.000000 9.497879 8.862797 8.855125 7.593441 2.479942 1.479859 3.381542 2.385323 6.080055 5.214101 5.835734 6.033245 8.532385 7.671060 1.545513 2.928882 0.000000 9.531758 8.868712 8.319252 8.215362 2.498655 1.484412 3.313336 2.525821 5.985767 5.365877 6.669146 5.145416 8.376059 7.883110 2.945824 1.551746 2.527434 0.000000 5.962061 12.437509 5.485061 11.260454 2.353615 4.633698 1.329022 5.879453 2.560209 8.815111 2.446116 9.209764 5.012084 11.292318 2.950884 3.635269 3.764568 4.375613 0.000000 11.998116 5.962432 10.927277 5.485519 5.095644 2.352405 6.019579 1.328826 8.608353 2.560519 8.952368 2.446706 10.921478 5.012562 4.812230 4.329230 3.621697 2.908028 6.836409 0.000000 4.525337 13.590937 4.261136 12.453820 3.696049 5.931883 2.437223 7.140005 1.396625 10.019321 1.381139 10.323134 3.631516 12.469306 4.393706 4.826051 5.105401 5.536350 1.444622 8.022727 0.000000 13.289908 4.525161 12.263599 4.261313 6.502454 3.695158 7.432439 2.436077 9.973355 1.396654 10.224148 1.380950 12.243880 3.631574 6.087272 5.762424 4.806512 4.351842 8.187136 1.445212 9.361840 0.000000 2.322386 15.394128 2.368518 14.380604 5.729661 7.924651 4.375397 9.100181 1.411548 11.911334 2.283292 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5.816644 0.000000 11.783898 6.537075 10.534151 6.364132 5.080184 2.691788 5.915517 2.160106 8.402923 3.448439 9.028105 2.549597 10.655172 5.733606 5.113241 4.071330 4.110394 2.641966 6.873232 1.099745 7.986091 2.117041 9.673352 4.316858 7.861736 4.230058 9.980189 3.877554 6.111391 5.255059 4.267731 4.567560 4.496935 4.447600 2.914427 2.034421 7.112815 0.000000 5.239948 14.049946 3.710234 13.267160 3.796718 6.252803 2.683382 7.559176 2.116283 10.519710 4.089449 10.270396 3.982840 13.042067 5.146759 4.208082 6.023239 5.264767 3.095713 8.130691 2.841323 9.560649 3.322433 11.744140 1.101222 10.423242 4.286952 11.569881 5.268261 5.752446 4.913281 3.507283 7.052392 5.828866 4.991765 5.922527 4.153101 7.745412 0.000000 5.159642 13.134396 3.614392 12.466951 3.943727 5.767787 2.786967 6.930177 2.120522 9.724731 4.123310 9.370500 3.905335 12.179277 5.229285 4.182819 5.657477 4.732472 3.200137 7.373591 2.898149 8.738123 3.285048 10.879883 1.102052 9.731065 4.277954 10.650222 5.452774 6.037721 5.146427 3.506771 6.728928 5.220090 4.110777 5.402054 4.272186 6.950217 1.783228 0.000000 4.055304 14.934910 2.113050 14.257631 5.316540 7.470897 4.076042 8.682561 2.102158 11.516732 4.383305 11.132321 2.769204 13.980371 6.618843 5.656628 7.266342 6.426720 4.213401 9.145292 3.420200 10.522576 2.712796 12.677179 1.096790 11.495124 4.047833 12.427327 6.686574 7.355505 6.486284 4.882420 8.313096 6.851473 5.885349 7.049330 5.258989 8.691792 1.810691 1.805230 0.000000 13.566919 5.218579 12.889036 3.679671 6.394199 3.822963 7.490810 2.701475 10.218566 2.117335 9.900245 4.102369 12.620487 3.960691 5.384769 6.162221 4.197635 5.150564 7.959457 3.126309 9.274297 2.859500 11.353762 3.312728 10.207069 1.101400 11.142941 4.287365 5.976502 5.229985 6.063576 7.156338 3.472595 4.770745 5.697755 5.221302 7.588200 4.192501 10.024205 9.509924 11.232973 0.000000 12.868162 5.183438 12.323762 3.649832 6.498373 3.911864 7.349710 2.757522 9.752834 2.118924 9.348036 4.108139 11.999569 3.930337 5.572155 6.396931 4.115790 5.187920 7.666237 3.165461 8.829675 2.877522 10.772567 3.295166 9.847136 1.101745 10.515987 4.276969 6.051599 5.767787 6.603003 7.308634 3.499959 4.263423 5.391225 5.425894 7.301156 4.228513 9.857488 9.077533 10.836973 1.782637 0.000000 14.639975 4.054195 14.077621 2.111413 7.954958 5.316320 8.934634 4.072072 11.470264 2.102219 11.029990 4.383940 13.762933 2.768038 6.942356 7.759182 5.615450 6.597720 9.294417 4.214257 10.518215 3.420911 12.516777 2.712347 11.531127 1.096745 12.236762 4.048075 7.429963 6.914302 7.769325 8.707503 4.859617 5.939880 6.950301 6.650739 8.878528 5.260570 11.466412 10.772917 12.532383 1.809452 1.807353 0.000000 2.724785 16.131024 4.206369 14.875660 6.893417 8.927981 5.674895 10.009383 3.323005 12.687357 2.164227 13.134899 2.920052 15.002910 7.357273 8.059350 7.936758 8.653693 4.550820 10.918247 3.239234 12.160217 2.238506 13.978163 4.739795 12.135697 1.086306 14.194968 6.704199 8.264137 8.895430 7.914428 8.594227 7.225442 8.137459 9.662692 4.705919 10.945504 5.326115 5.307637 4.950743 11.932592 11.239346 12.952139 0.000000 16.077140 2.724754 14.933004 4.206359 9.633495 6.892194 10.511355 5.673975 12.898722 3.322920 13.294132 2.164253 15.029423 2.920200 9.312944 8.725888 8.041023 7.309424 11.317917 4.551424 12.415192 3.239090 14.071691 2.238630 12.432548 4.739954 14.263868 1.086290 10.190920 9.312783 8.747053 9.258151 7.904248 8.311329 7.474994 6.693857 11.372412 4.705477 12.411618 11.451854 13.211471 5.324266 5.309214 4.950936 15.135596 0.000000 C14H18N10O4 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 0 372.2143999999998 AuxInfo=1/0/N:25,26,15,16,17,18,19,20,27,28,21,22,23,24,11,12,7,8,9,10,5,6,13,14,1,3,2,4/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,18.2,25.1,26.1,27.1,28.1/rA:46O1O1O1O1NNN2N2NNN2N2NNCCCCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;;;;s1s3;s2s4;s5;s5;s6s15;s6s16;s7;s8;s9s11s19;s10s12s20;s9s13;s10s14;s9;s10;s11s23;s12s24;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4978134 0.0422760 0.0419581 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= 20910 NPrTT= 108522 LenC2= 14571 LenP2D= 44771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.66D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 280 282 282 282 283 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1390.08774137669 -1390.25533864904 -0.167597272345 -1390.21613847226 0.039200176785 -1388.35081450719 1.865323965063 -1388.35057196682 0.000242540376 -1386.62863909548 1.721932871340 -1388.56345743123 -1.934818335757 -1382.52835677698 6.035100654257 -1389.95504430681 -7.426687529837 -1390.17163409387 -0.216589787054 -1390.57234368085 -0.400709586987 -1390.66372743053 -0.091383749681 -1390.69862985758 -0.034902427050 -1390.70691947811 -0.008289620521 -1390.70780441313 -0.000884935026 -1390.70839650852 -0.000592095388 -1390.70850177174 -0.000105263225 -1390.70850891330 -0.000007141556 -1390.70850961605 -0.000000702752 -1390.70850995048 -0.000000334425 -1390.70850998060 -0.000000030121 -1390.70850998298 -0.000000002380 -1390.70850998313 -0.000000000149 -1390.70850998317 -0.000000000039 -1390.70850998341 -0.000000000247 -1390.70850998 25 1.384814595976e+03 -8.037343236215e+03 2.865931345253e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 939524096 MDV= 939318387 LenX= 939318387 LenY= 939218090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523316 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= 570000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 3.40D+03 4.53D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 1.62D+03 1.20D+01. 138 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 3.79D+00 1.59D-01. 138 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 4.47D-03 5.19D-03. 108 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 8.14D-07 6.59D-05. 26 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 8.73D-11 1.26D-06. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 1.83D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 689 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 625.719 -9.983 240.204 24.963 7.154 173.653 1268.348 -37.277 620.435 85.725 27.296 381.967 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6464.400S Thu Oct 5 01:53:22 2017 -18.79577 -18.79557 -18.79448 -18.79427 -14.21469 -14.21450 -14.10080 -14.10030 -14.09598 -14.09536 -14.07789 -14.07496 -14.02161 -14.02103 -10.00575 -10.00532 -10.00190 -10.00106 -9.98323 -9.98188 -9.98077 -9.97933 -9.96904 -9.96821 -9.95844 -9.95786 -9.94896 -9.94793 -1.10469 -1.10455 -0.98532 -0.97803 -0.97502 -0.96828 -0.94672 -0.94656 -0.84957 -0.84897 -0.84589 -0.80691 -0.76974 -0.76437 -0.75898 -0.71436 -0.68739 -0.67908 -0.67762 -0.66024 -0.64282 -0.62152 -0.58928 -0.57248 -0.56720 -0.55617 -0.54404 -0.52265 -0.51699 -0.50346 -0.49207 -0.49170 -0.48284 -0.47895 -0.47775 -0.47745 -0.47202 -0.45576 -0.44522 -0.44418 -0.44004 -0.43979 -0.43776 -0.43716 -0.42096 -0.42048 -0.40903 -0.40826 -0.39844 -0.38955 -0.38265 -0.38140 -0.38112 -0.37950 -0.37693 -0.37140 -0.36361 -0.35175 -0.27821 -0.27632 -0.27224 -0.26853 -0.26695 -0.26589 -0.26220 -0.26106 -0.25789 -0.25719 -0.24630 -0.24578 -0.23520 -0.23489 -0.21533 -0.20461 -0.13903 -0.13767 -0.09120 -0.08908 -0.00534 -0.00452 0.00614 0.00731 0.02324 0.03497 0.04540 0.04932 0.05110 0.05463 0.06148 0.06341 0.06511 0.07466 0.07949 0.08354 0.08604 0.09778 0.09979 0.10316 0.10584 0.10933 0.12219 0.12432 0.12651 0.13303 0.13691 0.13938 0.14067 0.14417 0.14748 0.15079 0.15263 0.16235 0.16710 0.17970 0.18127 0.18318 0.18443 0.18552 0.19113 0.19634 0.20164 0.22378 0.22679 0.23630 0.23950 0.24252 0.24623 0.25032 0.25582 0.26559 0.27219 0.27395 0.27488 0.27639 0.27823 0.27909 0.28414 0.28915 0.29599 0.29646 0.30636 0.30927 0.30997 0.31791 0.32469 0.33112 0.33823 0.34993 0.35363 0.35752 0.36841 0.37317 0.37608 0.37657 0.38621 0.39589 0.40387 0.41403 0.41719 0.41903 0.42573 0.43735 0.43870 0.44368 0.44835 0.45749 0.47563 0.48081 0.48674 0.48918 0.51431 0.51647 0.51963 0.52920 0.52948 0.53513 0.53719 0.54745 0.54987 0.55811 0.56627 0.57775 0.58209 0.59139 0.59272 0.61111 0.62718 0.63585 0.65458 0.65586 0.66174 0.67272 0.68074 0.68117 0.68295 0.72086 0.73402 0.73710 0.73893 0.75627 0.75739 0.75835 0.77000 0.80379 0.81431 0.82173 0.82693 0.82890 0.83584 0.85237 0.86554 0.87134 0.87376 0.88136 0.89669 0.89758 0.90825 0.91985 0.93266 0.93833 0.95063 0.96740 0.97988 1.00215 1.00360 1.01158 1.01728 1.03470 1.05671 1.06702 1.08187 1.08675 1.09270 1.09828 1.13414 1.16740 1.17336 1.18571 1.20368 1.20806 1.22252 1.24486 1.25082 1.25939 1.27986 1.33684 1.34166 1.34467 1.36435 1.39209 1.39920 1.43324 1.45729 1.48666 1.52452 1.54361 1.54892 1.60953 1.73705 1.74047 22.32064 22.32432 22.39342 22.39387 22.43122 22.50690 22.53996 22.54385 22.56057 22.59739 22.59787 22.60637 22.65134 22.65700 31.32920 31.32950 31.38281 31.38386 31.44099 31.44169 31.48803 31.51324 31.54053 31.55570 41.45236 41.45255 41.55117 41.55143 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N N N N N N N N N N 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 -0.214024 -0.213786 -0.246357 -0.245895 -0.084432 -0.109150 0.021241 0.024227 -0.179041 -0.177180 -0.098470 -0.097757 0.048390 0.048703 -0.406835 -0.384344 -0.342897 -0.348089 -0.327921 -0.330251 0.211716 0.209212 0.320501 0.320978 -0.627490 -0.627777 -0.348729 -0.348731 0.231526 0.253562 0.233227 0.250836 0.250557 0.236394 0.245845 0.234021 0.236680 0.239596 0.249311 0.242514 0.286661 0.246894 0.246426 0.286215 0.292006 0.291916 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 27 28 O O O O N N N N N N N N N N C C C C C C C C C C C C C C -0.214024 -0.213786 -0.246357 -0.245895 -0.084432 -0.109150 0.021241 0.024227 -0.179041 -0.177180 -0.098470 -0.097757 0.048390 0.048703 0.078252 0.099720 0.144055 0.131778 -0.091240 -0.090655 0.211716 0.209212 0.320501 0.320978 0.150995 0.151757 -0.056723 -0.056815 0.00000 -1.67953488e-01 -2.60178153e-01 2.24859833e+00 6.25719489e+02 -9.98328710e+00 2.40204392e+02 2.49627524e+01 7.15429290e+00 1.73652538e+02 -12.6846 -3.6025 -2.4233 -0.0006 0.0005 0.0009 6.3112 20.1572 22.7044 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.2879 20.1121 22.6906 30.7005 46.3484 50.0330 53.0785 53.5217 70.4217 73.2824 118.3186 135.9777 148.0704 151.5372 169.0143 179.6406 216.7518 227.9730 236.8826 239.2179 244.5867 276.4736 295.7572 303.9728 319.8455 327.0460 348.0768 356.9035 368.9637 376.1929 410.3814 431.9208 444.8665 452.3797 471.1596 487.4554 506.2465 571.0456 578.8801 587.2697 587.9984 606.0903 678.3270 679.7326 681.1435 682.0967 715.4797 716.4976 739.0711 742.1164 748.8037 774.4693 817.3861 837.3535 845.6654 876.7291 877.0409 888.7801 889.5573 930.1590 933.1773 949.3493 974.3843 992.4062 1037.4404 1045.0310 1102.4454 1103.4279 1117.3124 1132.5793 1132.9474 1133.0953 1141.7312 1150.9753 1151.2092 1187.4717 1188.9687 1190.1744 1210.0518 1211.0596 1228.2333 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