Gaussian 09 GINC-KIMIK2070 CBGUSER 000184155 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 206.1778999999999 0 1 AuxInfo=1/0/N:14,15,16,11,17,10,13,7,8,6,12,9,5,3,4,2,1/E:(1,2)/CRV:3.3,5.1,12.3,17.2/rA:42N2CCCCCCCC3CCCCCCC3C1HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s4;s2;s5s6;s2;s3;s8;s2;s5;s9s10;s12;s12;s9;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15790.inp" -scrdir="/scratch/" chk=000184155.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 000184155 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 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 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 4 17 3 6 8 11 4 9 18 5 19 7 12 20 7 21 22 23 24 10 25 26 13 16 13 27 28 29 30 31 14 15 32 33 34 35 36 37 38 39 40 41 42 1.4557 1.1693 1.5603 1.5491 1.5484 1.5415 1.5576 1.5169 1.1193 1.5555 1.1247 1.5377 1.5538 1.1188 1.5293 1.1075 1.1061 1.1078 1.1077 1.5326 1.1071 1.1058 1.5062 1.3344 1.5347 1.1064 1.1082 1.094 1.0973 1.0945 1.5327 1.5347 1.1216 1.1097 1.108 1.095 1.0962 1.0954 1.0953 1.0959 1.0952 1.0788 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 3 6 6 8 2 2 2 4 4 9 1 1 1 3 3 5 4 4 4 7 7 12 2 2 2 7 7 21 5 5 5 6 6 23 2 2 2 10 10 25 3 3 13 8 8 8 13 13 27 2 2 2 29 29 30 5 5 5 14 14 15 9 9 9 10 10 33 12 12 12 35 35 36 12 12 12 38 38 39 9 9 41 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 6 8 11 8 11 11 4 9 18 9 18 18 3 5 19 5 19 19 7 12 20 12 20 20 7 21 22 21 22 22 6 23 24 23 24 24 10 25 26 25 26 26 13 16 16 13 27 28 27 28 28 29 30 31 30 31 31 14 15 32 15 32 32 10 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 42 109.6052 110.5059 108.7883 110.0189 107.9116 109.96 112.2961 109.9774 107.4642 109.989 107.6606 109.3592 108.6073 109.9263 107.8469 111.7786 109.3964 109.2006 108.8058 111.976 108.0601 112.1447 108.3988 107.3075 112.9171 109.3774 109.6064 109.5212 109.7411 105.4029 111.5032 110.2553 109.5123 110.1179 109.6594 105.6228 112.562 109.4615 109.6395 109.6344 109.6024 105.7111 115.6381 121.922 122.4398 111.9633 109.8035 109.8192 109.7389 109.4187 105.9162 111.5328 111.2868 111.9343 107.3549 107.5965 106.8791 113.0504 110.5381 107.5327 110.503 107.6799 107.2837 111.281 109.0882 111.0376 110.2436 109.6828 105.3424 112.0499 110.8847 111.5566 107.1339 107.7786 107.1939 111.9947 110.9637 111.5789 107.1909 107.5925 107.2771 123.7817 123.7034 112.511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A85 A86 4 4 1 1 17 17 16 16 -1 -2 179.1548 estimate D2E/DX2|estimate D2E/DX2 180.4477 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 6 6 6 8 8 8 11 11 11 3 3 3 8 8 8 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 6 6 6 8 8 8 2 2 2 9 9 9 18 18 18 2 2 4 4 18 18 1 1 1 3 3 3 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 7 7 7 20 20 20 2 2 2 21 21 21 22 22 22 2 2 2 25 25 25 26 26 26 3 3 3 16 16 16 3 3 13 13 8 8 8 27 27 27 28 28 28 5 5 5 15 15 15 32 32 32 5 5 5 14 14 14 32 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 4 9 18 4 9 18 4 9 18 7 21 22 7 21 22 7 21 22 10 25 26 10 25 26 10 25 26 29 30 31 29 30 31 29 30 31 1 5 19 1 5 19 1 5 19 13 16 13 16 13 16 7 12 20 7 12 20 7 12 20 6 23 24 6 23 24 6 23 24 14 15 32 14 15 32 14 15 32 5 23 24 5 23 24 5 23 24 13 27 28 13 27 28 13 27 28 10 33 34 10 33 34 41 42 41 42 9 33 34 9 33 34 9 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 -51.7342 -174.5665 66.4783 69.6782 -53.154 -172.1092 -169.5109 67.6569 -51.2983 53.6349 -68.5916 176.3105 -68.0702 169.7032 54.6053 171.9573 49.7308 -65.3671 54.7352 -67.4549 177.0117 175.9024 53.7123 -61.8211 -65.3751 172.4348 56.9014 -177.8194 -57.9594 61.567 63.3362 -176.8039 -57.2774 -56.6734 63.1866 -177.287 176.3967 54.946 -66.1273 -60.7776 177.7717 56.6983 58.3003 -63.1504 175.7762 54.002 -126.1367 -70.178 109.6833 171.7891 -8.3497 -177.3469 58.1239 -59.8468 -56.6614 178.8094 60.8387 64.5255 -60.0037 -177.9744 58.0902 -64.5552 179.6398 -177.4802 59.8745 -55.9306 -59.1947 178.16 62.3549 64.7821 -170.7532 -53.9399 -57.8696 66.5951 -176.5916 -176.7996 -52.3349 64.4784 -58.3539 64.3702 -179.8181 63.7919 -173.484 -57.6723 179.0457 -58.2302 57.5815 -53.6751 -175.8342 68.0875 68.4173 -53.7418 -169.8201 -175.9726 61.8683 -54.21 -52.8404 69.0115 -175.3257 127.2991 -110.8489 4.8138 -0.93 179.8378 178.9217 -0.3105 50.9874 -70.1911 174.2507 173.1834 52.0049 -63.5533 -71.0048 167.8167 52.2585 65.0953 -175.2513 -55.8501 -59.3885 60.2649 179.6661 -176.2681 -56.6147 62.7865 -64.726 175.5313 55.9571 61.1823 -58.5605 -178.1346 178.3067 58.564 -61.0102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 11628 NPrTT= 57723 LenC2= 10995 LenP2D= 36481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.40D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00234 0.00313 0.00400 0.00449 0.00517 0.00563 0.00613 0.00762 0.01114 0.01808 0.02169 0.02520 0.02723 0.02953 0.02958 0.03448 0.03805 0.03889 0.04112 0.04332 0.04418 0.04526 0.04709 0.04729 0.04743 0.04760 0.04808 0.04843 0.04989 0.05151 0.05239 0.05264 0.05285 0.05303 0.05371 0.05391 0.05514 0.05534 0.05581 0.05870 0.05886 0.06101 0.06644 0.07135 0.08108 0.08132 0.08169 0.08327 0.08459 0.08590 0.08803 0.09176 0.10468 0.10994 0.12142 0.12821 0.13502 0.14381 0.15656 0.15846 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16028 0.16078 0.16115 0.16532 0.17179 0.17645 0.18155 0.18829 0.20011 0.24089 0.24997 0.25954 0.26379 0.26900 0.27749 0.27788 0.28118 0.28296 0.28495 0.28938 0.29053 0.29078 0.30390 0.30495 0.31017 0.31455 0.31531 0.31746 0.32010 0.32627 0.32793 0.32807 0.32874 0.32895 0.32933 0.32990 0.33012 0.33055 0.33326 0.33983 0.34113 0.34151 0.34189 0.34233 0.34294 0.34309 0.34350 0.34798 0.36161 0.36529 0.37168 0.59190 1.10816 RFO step: Lambda=-1.27276314D-07. 1 2 0.00110831 0.00000091 0.00000085 0.00000042 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 2.73172 2.27386 2.97794 2.94126 2.95093 2.93354 2.97665 2.88811 2.09717 2.95060 2.09327 2.92338 2.95398 2.10304 2.91618 2.09786 2.09511 2.09285 2.08952 2.92373 2.09450 2.09477 2.87695 2.56461 2.93515 2.09229 2.09087 2.09133 2.08442 2.09133 2.92661 2.92583 2.09553 2.09964 2.08858 2.09021 2.08899 2.08901 2.09004 2.08915 2.09082 2.07187 2.07223 1.92049 1.92124 1.89650 1.92781 1.88118 1.91595 1.94922 1.93381 1.88394 1.94202 1.85107 1.90040 1.90732 1.93193 1.86615 1.96161 1.90365 1.89047 1.88778 1.97301 1.85941 1.99294 1.88103 1.86283 1.99801 1.89204 1.89706 1.89139 1.92058 1.85961 1.94272 1.92043 1.91067 1.92896 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1.89722 1.89154 1.92048 1.85945 1.94273 1.92042 1.91068 1.92894 1.90265 1.85628 1.98053 1.91965 1.89344 1.89659 1.91598 1.85343 2.01379 2.13021 2.13915 1.94471 1.91441 1.91924 1.91440 1.90664 1.86262 1.92730 1.96081 1.92898 1.88948 1.88138 1.87317 1.98801 1.94145 1.85708 1.92841 1.87365 1.86860 1.94486 1.91339 1.92284 1.89329 1.92845 1.85875 1.95067 1.91986 1.95872 1.87293 1.88860 1.86923 1.95188 1.92605 1.94426 1.87321 1.88523 1.88020 2.12470 2.12155 2.03676 3.12940 3.16209 -0.86439 -3.03979 1.16387 1.26422 -0.91117 -2.99070 -2.92018 1.18761 -0.89192 0.89287 -1.22074 3.04783 -1.23180 2.93778 0.92316 2.95829 0.84468 -1.16994 0.94197 -1.18658 3.07631 3.06612 0.93757 -1.08273 -1.14510 3.00954 0.98924 -3.12030 -1.00900 1.08271 1.08233 -3.08955 -0.99785 -1.01827 1.09304 -3.09844 3.12104 0.96930 -1.12739 -0.99124 3.14021 1.04352 1.07277 -1.07897 3.10752 0.93724 -2.19550 -1.24235 1.90810 3.00685 -0.12588 3.12280 0.89815 -1.14230 -1.02244 3.03609 0.99564 1.08201 -1.14265 3.10009 1.01343 -1.13103 3.11809 -3.05682 1.08190 -0.95216 -0.99057 -3.13504 1.11409 1.10408 -2.98586 -0.95662 -1.06401 1.12923 -3.12471 -3.14059 -0.94734 1.08190 -0.99118 1.14839 -3.10056 1.12271 -3.02091 -0.98667 -3.13360 -0.99403 1.04021 -0.93561 -3.05882 1.18111 1.20572 -0.91749 -2.96075 -3.05740 1.10257 -0.94068 -0.92409 1.17202 -3.07110 2.20860 -1.97848 0.06159 -0.01706 -3.13784 3.13403 0.01325 0.89158 -1.21635 3.03538 3.01480 0.90687 -1.12458 -1.23246 2.94280 0.91134 1.12618 -3.07838 -0.99924 -1.07394 1.00468 3.08383 -3.10584 -1.02722 1.05193 -1.20174 2.99758 0.90989 1.02426 -1.05961 3.13588 3.05929 0.97542 -1.11227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000015 0.008344 0.001108 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.334704e-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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 4 17 3 6 8 11 4 9 18 5 19 7 12 20 7 21 22 23 24 10 25 26 13 16 13 27 28 29 30 31 14 15 32 33 34 35 36 37 38 39 40 41 42 1.4456 1.2033 1.5759 1.5564 1.5616 1.5524 1.5752 1.5283 1.1098 1.5614 1.1077 1.547 1.5632 1.1129 1.5432 1.1101 1.1087 1.1075 1.1057 1.5472 1.1084 1.1085 1.5224 1.3571 1.5532 1.1072 1.1064 1.1067 1.103 1.1067 1.5487 1.5483 1.1089 1.1111 1.1052 1.1061 1.1054 1.1055 1.106 1.1055 1.1064 1.0964 1.0966 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 3 6 6 8 2 2 2 4 4 9 1 1 1 3 3 5 4 4 4 7 7 12 2 2 2 7 7 21 5 5 5 6 6 23 2 2 2 10 10 25 3 3 13 8 8 8 13 13 27 2 2 2 29 29 30 5 5 5 14 14 15 9 9 9 10 10 33 12 12 12 35 35 36 12 12 12 38 38 39 9 9 41 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 6 8 11 8 11 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A85 4 1 17 16 -1 179.2924 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 6 6 6 8 8 8 11 11 11 3 3 3 8 8 8 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 6 6 6 8 8 8 2 2 2 9 9 9 18 18 18 2 2 4 4 18 18 1 1 1 3 3 3 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 7 7 7 20 20 20 2 2 2 21 21 21 22 22 22 2 2 2 25 25 25 26 26 26 3 3 3 16 16 16 3 3 13 13 8 8 8 27 27 27 28 28 28 5 5 5 15 15 15 32 32 32 5 5 5 14 14 14 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 4 9 18 4 9 18 4 9 18 7 21 22 7 21 22 7 21 22 10 25 26 10 25 26 10 25 26 29 30 31 29 30 31 29 30 31 1 5 19 1 5 19 1 5 19 13 16 13 16 13 16 7 12 20 7 12 20 7 12 20 6 23 24 6 23 24 6 23 24 14 15 32 14 15 32 14 15 32 5 23 24 5 23 24 5 23 24 13 27 28 13 27 28 13 27 28 10 33 34 10 33 34 41 42 41 42 9 33 34 9 33 34 9 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -49.5132 -174.1662 66.6949 72.449 -52.204 -171.3429 -167.3075 68.0395 -51.0994 51.1389 -69.9531 174.612 -70.5997 168.3083 52.8734 169.4752 48.3831 -67.0518 53.9813 -67.9759 176.2657 175.6944 53.7372 -62.0212 -65.5866 172.4562 56.6978 -178.7802 -57.805 62.0409 62.0046 -177.0201 -57.1742 -58.3491 62.6262 -177.5279 178.8351 55.5374 -64.5992 -56.7748 179.9275 59.7909 61.4858 -61.8119 178.0515 53.6842 -125.819 -71.2026 109.2942 172.2532 -7.25 178.9012 51.4457 -65.4695 -58.5937 173.9509 57.0356 61.979 -65.4764 177.6083 58.0712 -64.7989 178.6524 -175.1331 61.9968 -54.5518 -56.7462 -179.6163 63.8351 63.3519 -170.9988 -54.7292 -60.8697 64.7795 -178.9509 -179.8486 -54.1993 62.0703 -56.7767 65.8124 -177.6307 64.3357 -173.0752 -56.5184 -179.5231 -56.934 59.6228 -53.605 -175.2466 67.6713 69.0886 -52.5529 -169.6351 -175.1679 63.1906 -53.8916 -52.9286 67.1549 -175.9505 126.5717 -113.3447 3.5499 -0.9617 -179.77 179.5709 0.7626 51.0674 -69.6985 173.8975 172.7095 51.9436 -64.4604 -70.6245 168.6095 52.2056 64.6152 -176.2854 -57.1519 -61.4302 57.6692 176.8026 -177.8508 -58.7514 60.3821 -68.8298 171.7794 52.1611 58.6963 -60.6946 179.6871 175.3018 55.911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1778999999999 AuxInfo=1/0/N:14,15,16,11,17,10,13,7,8,6,12,9,5,3,4,2,1/E:(1,2)/CRV:3.3,5.1,12.3,17.2/rA:42N2CCCCCCCC3CCCCCCC3C1HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s4;s2;s5s6;s2;s3;s8;s2;s5;s9s10;s12;s12;s9;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.846614 0.000000 2.447868 1.560348 0.000000 1.455728 2.589353 1.557551 0.000000 2.466186 3.034779 2.577448 1.555475 0.000000 4.278325 1.549117 2.540973 2.955686 2.535183 0.000000 3.802687 2.565832 2.967922 2.515167 1.537690 1.529287 0.000000 4.469700 1.548369 2.554368 3.159783 3.775645 2.537606 3.118304 0.000000 2.910309 2.520541 1.516939 2.518414 3.908118 3.880209 4.345251 2.919885 0.000000 4.739553 2.562690 2.991502 3.746058 4.803062 3.916961 4.484343 1.532621 2.510422 0.000000 4.957053 1.541456 2.521919 3.918245 4.372695 2.498928 3.883864 2.530420 3.035011 3.079438 0.000000 2.966410 4.491514 3.963080 2.577371 1.553836 3.923151 2.565187 4.949681 5.095707 5.911847 5.897412 0.000000 3.729090 2.992181 2.558740 3.151894 4.549946 4.401823 4.738855 2.542406 1.506246 1.534737 3.642969 5.552352 0.000000 3.672212 4.907089 4.564804 3.134036 2.574614 4.491391 3.058342 4.879758 5.465718 5.756162 6.430419 1.532724 5.505145 0.000000 4.308248 5.420473 5.108973 3.923049 2.538288 4.462833 3.099468 6.007260 6.402151 7.154974 6.708915 1.534692 6.948099 2.520379 0.000000 3.395728 3.603590 2.494505 3.483107 4.838671 4.910040 5.455302 4.179429 1.334441 3.603985 3.708743 5.992716 2.491161 6.519645 7.260803 0.000000 1.169286 4.929785 3.445018 2.624924 3.480999 5.387308 4.907568 5.571144 3.628897 5.678433 5.909877 3.698926 4.484321 4.428896 4.927232 3.741881 0.000000 2.659282 2.176199 1.119314 2.176382 2.820326 2.804144 3.365246 3.501138 2.163251 3.967136 2.654480 4.243800 3.499714 5.152678 5.191967 2.599596 3.454800 0.000000 2.094708 2.887201 2.203319 1.124749 2.198934 3.377220 2.789013 2.861327 2.738193 3.320627 4.324916 2.821075 2.787557 2.777467 4.276271 3.873761 3.160546 3.110607 0.000000 2.700837 3.371523 2.806341 2.179511 1.118811 2.759286 2.168464 4.453885 4.208140 5.457745 4.429706 2.168068 5.143203 3.510341 2.685408 4.906516 3.522488 2.585285 3.111419 0.000000 4.479759 2.182820 2.843443 3.382406 2.807791 1.107474 2.167279 3.490669 4.248345 4.731886 2.641400 4.226304 5.064082 5.098792 4.552406 5.048991 5.478069 2.650439 4.074296 2.568477 0.000000 5.337980 2.184771 3.503643 3.963186 3.491862 1.106119 2.169089 2.729532 4.690780 4.192348 2.774166 4.727809 5.000199 5.106600 5.105519 5.752542 6.465110 3.815050 4.204600 3.763728 1.760889 0.000000 4.140657 2.855119 3.376562 2.793265 2.184275 2.175136 1.107760 2.811932 4.518405 4.159809 4.279431 2.816846 4.551613 2.706757 3.512488 5.757961 5.269107 4.049284 2.602041 3.095983 3.086919 2.498360 0.000000 4.626726 3.518060 3.982677 3.483772 2.174711 2.169234 1.107715 4.094730 5.412136 5.526900 4.662836 2.773964 5.845182 3.347594 2.713631 6.469225 5.653282 4.203358 3.795881 2.509941 2.485001 2.487133 1.764957 0.000000 4.207671 2.182993 2.850647 2.864151 3.347914 2.720336 2.712488 1.107128 3.352891 2.171397 3.486798 4.253438 2.857453 3.937509 5.349545 4.684383 5.330170 3.873540 2.281840 4.237132 3.778005 2.971490 2.088096 3.677201 0.000000 5.518976 2.184266 3.513480 4.155968 4.520643 2.788471 3.537743 1.105751 3.923514 2.169959 2.742220 5.673383 3.493923 5.542426 6.559440 5.112931 6.639103 4.332365 3.867957 5.159703 3.741115 2.520656 3.166401 4.329037 1.763920 0.000000 5.457842 3.514915 3.981109 4.480695 5.496638 4.704460 5.097641 2.172993 3.461820 1.106359 4.085668 6.426641 2.174022 6.011953 7.686908 4.519807 6.373330 5.011082 3.820480 6.276878 5.622694 4.842818 4.553817 6.099422 2.466358 2.517401 0.000000 5.460483 2.877684 3.449422 4.520296 5.544845 4.297705 5.159945 2.174585 2.847667 1.108217 2.796978 6.787169 2.171291 6.761740 7.966411 3.660564 6.350024 4.227531 4.279580 6.051432 4.969322 4.465489 4.967501 6.159913 3.084558 2.469243 1.767665 0.000000 5.919170 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2.198628 3.516868 4.781355 5.052322 2.767082 4.262813 2.778788 4.060457 3.484771 1.106682 6.570812 4.411264 7.115598 7.248969 4.802243 6.996143 3.716697 5.048784 5.089811 2.953258 2.584321 4.590692 4.879731 3.761492 2.505716 4.320103 3.093018 0.000000 5.181844 2.219995 2.788716 4.314408 5.076085 3.499355 4.788147 2.841071 2.734760 2.822251 1.103028 6.597646 3.266122 7.165840 7.546032 3.198047 6.061854 2.979315 4.633455 5.088593 3.660095 3.810263 5.118375 5.638491 3.880947 3.134209 3.843529 2.263248 1.790676 0.000000 5.075331 2.199800 2.797891 4.175596 4.436870 2.727826 4.125055 3.517266 3.513418 4.133500 1.106683 5.993690 4.456582 6.865223 6.644190 3.932185 5.973173 2.469556 4.804957 4.136468 2.368132 3.138190 4.792022 4.734074 4.365082 3.749830 5.178397 3.864167 1.788245 1.780036 0.000000 2.514758 5.080639 4.196300 2.760304 2.156991 4.706751 3.525083 5.701246 5.183875 6.479122 6.393679 1.108908 5.826416 2.157081 2.152763 5.866462 2.911090 4.284979 3.161610 2.455920 4.857022 5.637261 3.855319 3.815960 5.120686 6.544889 7.057189 7.313380 7.149253 6.929731 6.365115 0.000000 3.372628 3.475129 2.895946 2.942517 4.362898 4.656895 4.672547 2.869305 2.165284 2.177169 4.469331 5.162959 1.111081 4.957524 6.636036 3.201257 4.109749 3.903243 2.308508 5.063413 5.407818 5.273723 4.350724 5.765988 2.728017 3.876451 2.456099 3.084210 5.167099 4.228277 5.207468 5.278471 0.000000 4.482636 4.017537 3.519559 4.196767 5.669034 5.490128 5.921127 3.519586 2.167765 2.199144 4.417218 6.679133 1.105230 6.663548 8.111837 2.636781 5.035911 4.313802 3.877161 6.148899 6.094623 6.035543 5.748983 7.023934 3.878054 4.356750 2.564900 2.479973 5.112316 3.758286 5.159879 6.722790 1.775961 0.000000 4.379707 4.993754 4.937678 3.637267 2.925294 4.373928 2.904126 4.900891 5.940722 5.945750 6.509930 2.211748 5.914339 1.106089 2.826021 7.096638 5.240866 5.535198 3.207764 3.903859 5.056216 4.797216 2.331716 3.052809 3.936645 5.404427 6.140760 6.927345 6.878317 7.173071 6.872449 3.096889 5.216894 6.919552 0.000000 4.301949 6.160603 5.678985 4.147045 3.555071 5.669335 4.186489 6.224389 6.555526 7.058317 7.671280 2.188999 6.663042 1.105446 2.768640 7.514822 4.790973 6.135839 3.857203 4.341252 6.171658 6.291297 3.892779 4.313403 5.296997 6.902293 7.289854 8.068057 8.212763 8.245553 7.913202 2.481098 5.843180 7.567906 1.781374 0.000000 3.167271 4.874215 4.336030 2.855106 2.874798 4.766942 3.513651 4.752291 5.000511 5.394828 6.407452 2.217229 4.940339 1.105454 3.522552 6.035520 3.864248 5.004885 2.261386 3.873945 5.437818 5.443607 3.065807 4.082179 3.827834 5.546819 5.603999 6.433149 6.999698 6.837669 6.800352 2.525269 4.078901 5.822156 1.791450 1.778383 0.000000 5.041845 5.472873 5.458674 4.389212 2.911320 4.297879 2.917098 6.032146 6.838217 7.331613 6.716249 2.212212 7.323998 2.805079 1.106004 7.798757 5.811002 5.569088 4.624242 3.187418 4.430353 4.746080 3.231377 2.240852 5.403136 6.420853 7.823814 8.103994 7.058291 7.602945 6.681991 3.093253 6.904410 8.395793 2.635226 3.113747 3.843710 0.000000 4.920935 6.518482 6.090279 4.774679 3.525886 5.595991 4.191028 7.107479 7.318770 8.204760 7.810610 2.193243 7.877762 2.798541 1.105531 8.117823 5.352317 6.124537 5.047370 3.700547 5.662216 6.244183 4.479987 3.806475 6.422479 7.689461 8.699109 9.043474 8.333580 8.576164 7.717164 2.462951 7.325298 8.869247 3.188652 2.565455 3.804885 1.781461 0.000000 4.475323 5.560449 5.181529 4.198061 2.771870 4.537400 3.438244 6.479365 6.558046 7.643567 6.636245 2.207057 7.373723 3.517710 1.106416 7.256414 5.018460 4.966835 4.801941 2.457362 4.312470 5.257496 4.139830 2.990366 6.043254 7.029668 8.321251 8.321209 7.172976 7.459826 6.355060 2.530505 7.060589 8.386124 3.842728 3.793785 4.389861 1.790153 1.786425 0.000000 3.509054 3.979728 2.768458 3.766659 4.904730 5.086545 5.663723 4.871575 2.146726 4.545603 3.948549 6.062218 3.533840 6.870018 7.197537 1.096387 3.713681 2.392119 4.434991 4.661473 4.980852 5.993440 6.171204 6.560739 5.387381 5.764182 5.532062 4.539493 5.033243 3.519301 3.803673 5.796153 4.140521 3.731838 7.403853 7.724379 6.413390 7.750390 7.998401 6.978758 0.000000 4.249085 4.548867 3.534088 4.459769 5.888268 5.950609 6.509668 4.869416 2.145022 3.976192 4.557994 6.970192 2.772099 7.422317 8.301613 1.096579 4.429664 3.708012 4.711234 5.952602 6.140102 6.723818 6.732239 7.538307 5.384927 5.762781 4.739685 3.915532 5.519331 3.803840 4.813849 6.743029 3.462054 2.418161 7.908638 8.277832 6.726168 8.796798 9.061455 8.286969 1.867148 0.000000 0.6983110 0.3724922 0.3048593 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= 218 218 218 218 219 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11628 NPrTT= 57723 LenC2= 10973 LenP2D= 36274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.01D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 217 217 218 218 218 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -678.039793711856 -678.164838998056 -0.125045286199 -678.429728562865 -0.264889564809 -678.430675888185 -0.000947325320 -678.435120646056 -0.004444757871 -678.435798987437 -0.000678341381 -678.435833396228 -0.000034408791 -678.435843749762 -0.000010353534 -678.436018748524 -0.000174998762 -678.436019275164 -0.000000526640 -678.436019205273 0.000000069891 -678.436019313700 -0.000000108427 -678.436019329527 -0.000000015827 -678.436019329807 -0.000000000280 -678.436019329841 -0.000000000033 -678.436019329927 -0.000000000086 -678.436019330 16 6.753411152587e+02 -4.198804378712e+03 1.532136106967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 402653184 MDV= 106986506 LenX= 106986506 LenY= 106937665 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.74680597e-01 -1.81915708e+00 -3.41196584e-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 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 1 1 1 1 1 1 1 0.013343767 -0.071396451 -0.017487091 -0.003216909 -0.008445949 0.005453689 0.003244303 0.001668937 0.005045727 -0.004018676 0.003728695 -0.000100373 -0.002943420 0.002433088 -0.001422488 0.000796013 -0.004046483 0.001541240 -0.004095637 -0.005118476 0.000015694 -0.002174034 -0.002141502 -0.002244494 -0.005011309 -0.006832793 -0.003760067 0.006099785 -0.005296031 -0.007249909 0.004630678 0.004283174 -0.003328487 -0.003242288 0.009990633 0.004741831 0.004015217 0.006643505 -0.006886538 -0.000183614 0.001755903 -0.002728520 -0.002552769 0.001344191 0.000484372 0.008674939 0.013090471 0.010786504 -0.012631604 0.066456883 0.013136391 -0.000686486 0.000321926 -0.006533620 -0.002060723 0.002331348 0.011321840 0.002280376 0.000205968 -0.004288727 -0.000547250 0.002199218 0.001427321 0.001961131 -0.001425749 -0.001435848 -0.000111310 0.000607752 0.001073355 0.001383261 0.000798973 0.000412286 0.001054396 0.000821477 -0.001972143 0.000088875 -0.001729856 0.001546413 -0.000085812 -0.000218750 -0.001024335 -0.000833372 0.000706989 -0.000181544 0.000396783 -0.008220691 -0.001538870 0.003847835 0.002253142 0.000302366 -0.003642116 0.001723706 0.006771692 0.001608396 -0.007022268 -0.000590231 -0.000864661 -0.002263956 -0.001781875 -0.001274104 0.000383338 0.002213995 0.000078349 -0.006801936 -0.001068164 -0.004969754 0.002449306 -0.001766619 0.004165280 0.003202592 -0.004427771 -0.000044150 -0.006478951 -0.001549955 -0.005251117 0.002182573 -0.002864568 0.000344355 0.001560892 0.007250901 -0.007276624 -0.000903135 0.012199554 0.009704001 0.005198299 -0.009492934 0.071396451 0.010008246 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -678.443548190480 -678.443587062381 -0.000038871901 -678.443817926392 -0.000230864011 -678.443808070491 0.000009855901 -678.443819507068 -0.000011436577 -678.443819671415 -0.000000164347 -678.443819738264 -0.000000066849 -678.443819759458 -0.000000021193 -678.443819759824 -0.000000000366 -678.443819759860 -0.000000000036 -678.443819759853 0.000000000006 -678.443819760 11 6.747322663799e+02 -4.172098020212e+03 1.519200439429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 402653184 MDV= 106986506 LenX= 106986506 LenY= 106937665 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.019260 -9.962648 -9.931806 -9.919355 -9.915698 -9.912605 -9.908704 -9.904381 -9.898786 -9.898198 -9.897666 -9.896986 -9.896675 -9.884197 -9.883730 -9.883633 -9.882996 -0.867728 -0.786797 -0.749542 -0.720830 -0.706935 -0.678296 -0.674778 -0.616080 -0.614549 -0.606848 -0.594976 -0.557116 -0.542839 -0.512483 -0.483337 -0.477252 -0.465292 -0.428911 -0.424690 -0.416512 -0.407184 -0.396556 -0.393428 -0.386112 -0.374814 -0.363825 -0.357084 -0.356189 -0.347686 -0.338475 -0.336222 -0.334179 -0.326061 -0.311204 -0.310611 -0.304994 -0.298054 -0.297601 -0.290411 -0.287012 -0.279902 -0.273050 -0.267036 -0.261395 -0.252939 -0.239078 -0.213667 -0.023194 -0.006607 -0.003366 0.064540 0.068960 0.072192 0.084617 0.098920 0.104192 0.106019 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-0.31604 0.16457 0.16415 -0.40052 -1.00923 -0.27311 0.15981 0.00178 0.41992 0.19853 0.24234 -0.12683 0.25164 -0.09983 0.03739 -0.02284 0.05714 0.26432 -0.17676 -0.23812 0.82507 0.68853 -0.11156 -0.45894 0.17046 -0.45504 -0.07873 0.06356 -0.28299 -0.39420 0.64608 -0.16088 -0.72017 2.73693 0.24956 -1.15079 0.24369 -0.10099 -0.04213 -0.06761 -0.24048 -0.18126 -0.17062 -0.52938 0.38258 -1.11940 -0.00827 -0.66190 0.64608 0.15713 0.07417 -0.08228 0.39249 -0.06109 0.15874 0.12242 -0.29950 0.66021 0.51986 -0.28355 -0.31745 -0.03789 -0.07070 -0.29396 -0.05115 -0.38109 -0.63850 0.00454 0.83944 0.15736 -1.42359 0.46745 1.08959 -2.43866 -1.83415 0.60838 -0.30300 -0.51300 0.61009 -0.27223 -0.09390 -0.06565 0.11563 0.93134 -0.54957 -0.06615 -0.02955 0.05626 -0.03956 -0.02065 -0.01051 0.04630 0.01561 0.00595 0.02021 0.02093 0.04075 -0.00419 0.01527 0.02285 0.13532 0.01552 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.15941 0.83070 0.86559 0.56658 1.01429 1.03913 1.00852 0.34373 -0.14544 0.34327 1.17439 0.81398 0.72117 0.51350 0.86408 0.83813 0.85750 -0.06802 -0.05178 -0.06721 1.17433 0.81385 0.71564 0.72236 0.84273 0.87518 0.90047 0.06472 0.11729 0.15236 1.17436 0.81392 0.72731 0.62067 0.90236 0.74363 0.94649 0.06841 0.01080 0.19810 1.17436 0.81401 0.72230 0.60020 0.85145 0.85520 0.89997 -0.03689 0.01515 0.08660 1.17430 0.81410 0.71921 0.67326 0.86020 0.89855 0.89818 0.07796 0.19446 0.19607 1.17425 0.81416 0.71802 0.66218 0.88885 0.87110 0.90990 0.14523 0.11703 0.20950 1.17430 0.81415 0.72023 0.65572 0.88639 0.89853 0.87125 0.15455 0.19907 0.11889 1.17446 0.81394 0.75583 0.35198 0.82760 0.85213 0.87375 -0.03831 -0.02905 -0.21671 1.17430 0.81423 0.72175 0.63724 0.88915 0.84738 0.91729 0.16025 0.05844 0.21251 1.17425 0.81422 0.72322 0.72472 0.89953 0.91782 0.89100 0.19695 0.23389 0.20122 1.17434 0.81410 0.71996 0.59361 0.84518 0.91349 0.84909 0.03176 0.12726 -0.00901 1.17426 0.81416 0.72026 0.68735 0.91602 0.87778 0.88131 0.22696 0.13969 0.15540 1.17425 0.81432 0.72344 0.70192 0.91913 0.91687 0.87013 0.24783 0.23499 0.14411 1.17426 0.81429 0.72404 0.70560 0.88901 0.90635 0.90693 0.18593 0.20902 0.21985 1.17441 0.81416 0.74704 0.67109 0.86011 0.85472 0.90910 0.27812 0.20795 0.28928 1.17601 0.81276 0.87381 0.96962 0.55785 0.94032 0.54706 0.08613 0.21734 0.08683 0.51416 0.24931 0.51512 0.21507 0.51456 0.28559 0.51351 0.28253 0.51368 0.28428 0.51572 0.26669 0.51519 0.26573 0.51723 0.27622 0.51426 0.27492 0.51475 0.27622 0.51549 0.26557 0.51087 0.27883 0.51214 0.24729 0.51109 0.27785 0.51565 0.25350 0.51270 0.27520 0.51397 0.26292 0.51194 0.27358 0.51057 0.26923 0.51380 0.25851 0.51199 0.27896 0.51067 0.27090 0.51135 0.27242 0.51359 0.25694 0.51362 0.26184 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 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 H H H H H H H -0.025776 0.404263 -0.378932 -0.206045 0.017641 -0.506281 -0.510224 -0.493073 0.634385 -0.432523 -0.776810 -0.059791 -0.593169 -0.746987 -0.735280 -0.805979 -0.267717 0.236523 0.269812 0.199846 0.203966 0.202034 0.217589 0.219079 0.206553 0.210827 0.209033 0.218944 0.210301 0.240567 0.211066 0.230848 0.212098 0.223110 0.214478 0.220207 0.227692 0.209056 0.218426 0.216229 0.229478 0.224534 0.00000 2.72922134e-01 -1.78424439e+00 -2.33617434e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6937 -4.5351 -0.5938 4.6261 -103.2417 -122.1737 -102.9906 4.9953 -1.2388 -1.0454 6.2270 -12.7050 6.4781 4.9953 -1.2388 -1.0454 1.6000 -52.7619 16.8829 27.4224 9.8529 -4.3574 2.7057 11.0864 0.4860 2.1163 -3345.0144 -1858.4624 -756.0821 2.9229 -44.1164 84.5470 17.8098 -46.8333 35.8842 -830.8377 -699.5890 -393.9363 3.5266 -3.0823 2.3790 0 -678.4438198 3.839E-9 3.363E-5 4.6296058,-9.4458776,4.8162717,3.7138787,-0.920994,-0.7772069 C01 [X(C16H25N1)] 0.2729221 -1.7842444 -0.2336174 @ -0.000020690 0.000136078 0.000058243 0.000019639 -0.000026445 0.000014161 -0.000039152 -0.000003092 0.000007829 0.000059671 0.000021340 -0.000034924 -0.000002587 -0.000003485 0.000029946 0.000011843 0.000044433 -0.000022496 0.000027439 -0.000005599 0.000016034 0.000033682 0.000004382 -0.000036225 0.000012137 0.000028068 0.000011201 -0.000071268 -0.000000241 0.000027877 -0.000051924 -0.000030290 -0.000025184 -0.000030089 0.000028036 0.000027159 -0.000020684 -0.000015076 0.000021750 0.000006914 0.000018681 -0.000004524 0.000030721 0.000034713 -0.000030387 -0.000055251 -0.000152652 -0.000090436 0.000039001 -0.000145855 0.000003149 0.000000186 -0.000005514 -0.000006209 -0.000011102 -0.000010650 0.000024879 -0.000001234 -0.000009953 -0.000018112 0.000008055 -0.000018340 0.000008863 -0.000020679 -0.000027603 -0.000011472 -0.000007554 0.000007432 -0.000015846 -0.000012461 -0.000000390 -0.000013738 -0.000019887 0.000001265 -0.000011649 -0.000010461 -0.000004908 -0.000027181 0.000007726 0.000000994 -0.000006545 0.000030759 -0.000010339 -0.000006080 -0.000001194 -0.000030123 -0.000033870 0.000024902 -0.000008516 -0.000009824 -0.000004693 -0.000010686 0.000000800 0.000014425 -0.000000302 0.000007550 0.000000447 0.000029203 -0.000005828 0.000008697 0.000003033 -0.000016259 -0.000009701 0.000007568 -0.000009737 -0.000020252 0.000022095 0.000010302 0.000008969 0.000045414 0.000010504 -0.000002517 -0.000014119 0.000006855 -0.000011234 0.000028759 0.000005868 0.000000802 -0.000004118 0.000032856 0.000027914 0.000037541 0.000065340 0.000050689 0.000039261 0.000045358 206.1778999999999 AuxInfo=1/0/N:14,15,16,11,17,10,13,7,8,6,12,9,5,3,4,2,1/E:(1,2)/CRV:3.3,5.1,12.3,17.2/rA:42N2CCCCCCCC3CCCCCCC3C1HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s4;s2;s5s6;s2;s3;s8;s2;s5;s9s10;s12;s12;s9;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000184155 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H25N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:14,15,16,11,17,10,13,7,8,6,12,9,5,3,4,2,1/E:(1,2)/CRV:3.3,5.1,12.3,17.2/rA:42N2CCCCCCCC3CCCCCCC3C1HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s4;s2;s5s6;s2;s3;s8;s2;s5;s9s10;s12;s12;s9;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16368.inp" -scrdir="/scratch/" chk=000184155-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 000184155 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 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 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000573 0.000105 0.124725 0.026697 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.479314e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1299.7215405261 220 508 220 64 64 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 42 42 42 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 0 206.1778999999999 AuxInfo=1/0/N:14,15,16,11,17,10,13,7,8,6,12,9,5,3,4,2,1/E:(1,2)/CRV:3.3,5.1,12.3,17.2/rA:42N2CCCCCCCC3CCCCCCC3C1HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s4;s2;s5s6;s2;s3;s8;s2;s5;s9s10;s12;s12;s9;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.865650 0.000000 2.464671 1.575855 0.000000 1.445563 2.607420 1.575173 0.000000 2.474385 3.067646 2.606324 1.561388 0.000000 4.298940 1.556449 2.566418 2.956882 2.551400 0.000000 3.806438 2.606584 3.006559 2.517315 1.546986 1.543174 0.000000 4.481069 1.561566 2.571276 3.202501 3.855202 2.561213 3.203792 0.000000 2.925165 2.555289 1.528321 2.561931 3.955620 3.920221 4.405493 2.944679 0.000000 4.762527 2.599541 3.021173 3.813884 4.897151 3.959386 4.581740 1.547174 2.541450 0.000000 4.994019 1.552365 2.541388 3.943659 4.394466 2.511630 3.920287 2.547289 3.077714 3.121190 0.000000 2.945728 4.561649 4.006022 2.606208 1.563178 3.967164 2.611180 5.102554 5.165959 6.079350 5.945315 0.000000 3.737458 3.028710 2.578514 3.212687 4.627194 4.442320 4.818710 2.561464 1.522414 1.553213 3.691019 5.685942 0.000000 3.594121 5.065143 4.660958 3.177163 2.608348 4.613235 3.166733 5.135779 5.591667 6.022081 6.584004 1.548695 5.705462 0.000000 4.332020 5.489972 5.160113 3.965368 2.567858 4.512373 3.153402 6.162506 6.476858 7.322977 6.745540 1.548282 7.084705 2.544373 0.000000 3.442405 3.655391 2.525623 3.541935 4.889207 4.968380 5.525512 4.223033 1.357134 3.650304 3.763206 6.045884 2.526563 6.624070 7.315825 0.000000 1.203276 4.983926 3.491067 2.648654 3.516534 5.449801 4.944903 5.607495 3.653577 5.714091 5.982987 3.671662 4.494945 4.311250 4.951124 3.789117 0.000000 2.679001 2.189153 1.109774 2.163302 2.811099 2.835243 3.382613 3.514087 2.159935 3.989442 2.675273 4.219800 3.508454 5.179770 5.180818 2.613284 3.510405 0.000000 2.061275 2.876127 2.201909 1.107710 2.179914 3.326262 2.744870 2.887257 2.798496 3.401767 4.335509 2.876932 2.880229 2.863636 4.329346 3.957484 3.163338 3.082375 0.000000 2.734195 3.339532 2.776659 2.159994 1.112881 2.740339 2.163983 4.469368 4.191639 5.482231 4.373631 2.164191 5.157709 3.530405 2.719192 4.891042 3.596331 2.522520 3.072787 0.000000 4.523032 2.178551 2.866951 3.385725 2.810673 1.110140 2.166457 3.504898 4.282331 4.764308 2.626024 4.232556 5.099809 5.179117 4.558565 5.098557 5.568005 2.687788 4.029350 2.538215 0.000000 5.348621 2.181249 3.521558 3.958508 3.512944 1.108686 2.187057 2.725455 4.720523 4.208732 2.787470 4.787660 5.020583 5.251119 5.177108 5.805413 6.518677 3.849669 4.141121 3.759997 1.778399 0.000000 4.115104 2.918180 3.422695 2.791390 2.189395 2.192291 1.107486 2.934822 4.595959 4.292769 4.350367 2.882925 4.654359 2.851596 3.583081 5.847214 5.270485 4.070420 2.556951 3.089684 3.091851 2.514786 0.000000 4.637045 3.542923 4.010050 3.485854 2.180891 2.171539 1.105728 4.176615 5.461587 5.620784 4.673446 2.815898 5.921856 3.454328 2.769486 6.523565 5.696919 4.206704 3.760115 2.514379 2.462613 2.507954 1.771747 0.000000 4.218714 2.202350 2.876996 2.918639 3.460272 2.754451 2.822300 1.108362 3.376680 2.172474 3.509322 4.456644 2.864499 4.235579 5.559970 4.730088 5.362940 3.896450 2.308016 4.297528 3.812450 2.970283 2.232899 3.794106 0.000000 5.530056 2.182795 3.524668 4.192000 4.592838 2.798137 3.618295 1.108506 3.947355 2.187019 2.738132 5.829130 3.518773 5.821766 6.717849 5.152519 6.677532 4.339593 3.887920 5.166110 3.735576 2.503189 3.296411 4.409539 1.772787 0.000000 5.469670 3.546494 4.007193 4.545336 5.593957 4.739940 5.194121 2.184882 3.491290 1.107191 4.127409 6.615925 2.190178 6.306726 7.879263 4.567388 6.393186 5.029972 3.904544 6.308927 5.650427 4.849484 4.688320 6.199949 2.456204 2.542016 0.000000 5.482550 2.913573 3.472128 4.577564 5.623707 4.342079 5.251388 2.187867 2.870528 1.106441 2.843030 6.929760 2.183956 7.011491 8.108086 3.695152 6.386383 4.246580 4.348508 6.054083 4.998387 4.492610 5.098735 6.243639 3.086917 2.486118 1.776368 0.000000 5.953090 2.198628 3.516868 4.781355 5.052323 2.767082 4.262813 2.778788 4.060457 3.484771 1.106683 6.570812 4.411265 7.115599 7.248969 4.802244 6.996143 3.716697 5.048784 5.089812 2.953259 2.584321 4.590692 4.879731 3.761492 2.505715 4.320104 3.093017 0.000000 5.181844 2.219995 2.788716 4.314408 5.076086 3.499355 4.788147 2.841071 2.734760 2.822251 1.103028 6.597646 3.266122 7.165840 7.546032 3.198047 6.061854 2.979316 4.633455 5.088594 3.660095 3.810262 5.118375 5.638491 3.880947 3.134209 3.843529 2.263248 1.790676 0.000000 5.075331 2.199800 2.797891 4.175596 4.436871 2.727826 4.125055 3.517265 3.513417 4.133500 1.106682 5.993690 4.456582 6.865223 6.644190 3.932185 5.973173 2.469556 4.804957 4.136469 2.368133 3.138190 4.792021 4.734074 4.365082 3.749830 5.178396 3.864166 1.788244 1.780035 0.000000 2.514758 5.080638 4.196299 2.760304 2.156990 4.706751 3.525083 5.701246 5.183874 6.479122 6.393678 1.108908 5.826415 2.157081 2.152763 5.866462 2.911090 4.284979 3.161609 2.455919 4.857021 5.637261 3.855318 3.815961 5.120685 6.544889 7.057189 7.313380 7.149254 6.929731 6.365116 0.000000 3.372628 3.475129 2.895946 2.942516 4.362897 4.656894 4.672546 2.869305 2.165284 2.177169 4.469330 5.162958 1.111081 4.957524 6.636036 3.201258 4.109749 3.903243 2.308508 5.063413 5.407817 5.273722 4.350723 5.765987 2.728016 3.876450 2.456098 3.084210 5.167099 4.228277 5.207467 5.278470 0.000000 4.482636 4.017536 3.519559 4.196767 5.669035 5.490128 5.921127 3.519586 2.167765 2.199144 4.417218 6.679133 1.105230 6.663548 8.111838 2.636781 5.035910 4.313802 3.877161 6.148899 6.094622 6.035543 5.748983 7.023933 3.878054 4.356749 2.564900 2.479973 5.112316 3.758285 5.159878 6.722789 1.775961 0.000000 4.379707 4.993753 4.937677 3.637266 2.925293 4.373927 2.904126 4.900890 5.940721 5.945750 6.509930 2.211747 5.914339 1.106089 2.826021 7.096638 5.240866 5.535198 3.207763 3.903858 5.056215 4.797216 2.331716 3.052809 3.936644 5.404427 6.140759 6.927345 6.878317 7.173071 6.872449 3.096889 5.216893 6.919552 0.000000 4.301949 6.160602 5.678985 4.147045 3.555071 5.669335 4.186489 6.224389 6.555526 7.058316 7.671280 2.188999 6.663042 1.105445 2.768641 7.514822 4.790973 6.135839 3.857202 4.341251 6.171658 6.291297 3.892779 4.313404 5.296996 6.902293 7.289853 8.068057 8.212763 8.245553 7.913202 2.481098 5.843179 7.567906 1.781374 0.000000 3.167271 4.874216 4.336030 2.855107 2.874798 4.766941 3.513651 4.752291 5.000512 5.394828 6.407452 2.217229 4.940339 1.105454 3.522552 6.035520 3.864249 5.004885 2.261387 3.873944 5.437818 5.443607 3.065807 4.082179 3.827833 5.546819 5.603999 6.433149 6.999698 6.837670 6.800352 2.525268 4.078901 5.822157 1.791449 1.778383 0.000000 5.041845 5.472873 5.458674 4.389212 2.911320 4.297878 2.917098 6.032146 6.838217 7.331613 6.716248 2.212212 7.323998 2.805078 1.106004 7.798757 5.811002 5.569087 4.624241 3.187417 4.430353 4.746081 3.231376 2.240853 5.403136 6.420853 7.823814 8.103993 7.058291 7.602945 6.681992 3.093253 6.904409 8.395793 2.635226 3.113747 3.843710 0.000000 4.920936 6.518483 6.090279 4.774679 3.525886 5.595991 4.191028 7.107479 7.318770 8.204760 7.810611 2.193243 7.877762 2.798541 1.105531 8.117824 5.352318 6.124537 5.047370 3.700547 5.662217 6.244184 4.479987 3.806476 6.422479 7.689461 8.699109 9.043474 8.333581 8.576164 7.717165 2.462952 7.325298 8.869247 3.188652 2.565455 3.804885 1.781461 0.000000 4.475324 5.560449 5.181529 4.198061 2.771870 4.537400 3.438244 6.479365 6.558046 7.643567 6.636245 2.207058 7.373723 3.517710 1.106416 7.256415 5.018461 4.966835 4.801941 2.457362 4.312470 5.257496 4.139830 2.990367 6.043254 7.029668 8.321251 8.321209 7.172977 7.459827 6.355061 2.530506 7.060589 8.386125 3.842728 3.793786 4.389861 1.790153 1.786426 0.000000 3.509054 3.979728 2.768459 3.766659 4.904730 5.086545 5.663723 4.871575 2.146726 4.545603 3.948549 6.062218 3.533839 6.870018 7.197537 1.096387 3.713681 2.392119 4.434991 4.661473 4.980852 5.993439 6.171203 6.560739 5.387381 5.764181 5.532062 4.539493 5.033243 3.519302 3.803673 5.796153 4.140521 3.731838 7.403853 7.724379 6.413391 7.750390 7.998401 6.978759 0.000000 4.249084 4.548867 3.534089 4.459769 5.888268 5.950609 6.509668 4.869415 2.145022 3.976191 4.557993 6.970192 2.772098 7.422317 8.301613 1.096579 4.429665 3.708013 4.711234 5.952602 6.140102 6.723817 6.732238 7.538307 5.384926 5.762781 4.739684 3.915531 5.519331 3.803840 4.813848 6.743029 3.462054 2.418160 7.908638 8.277831 6.726169 8.796798 9.061456 8.286969 1.867149 0.000000 C16H25N 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 0 206.1778999999999 AuxInfo=1/0/N:14,15,16,11,17,10,13,7,8,6,12,9,5,3,4,2,1/E:(1,2)/CRV:3.3,5.1,12.3,17.2/rA:42N2CCCCCCCC3CCCCCCC3C1HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s4;s2;s5s6;s2;s3;s8;s2;s5;s9s10;s12;s12;s9;s1;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6983111 0.3724922 0.3048593 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= 11628 NPrTT= 57723 LenC2= 10973 LenP2D= 36274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.01D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 218 218 218 218 218 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -678.069617304085 -678.187251075661 -0.117633771576 -678.438758395737 -0.251507320076 -678.439121256398 -0.000362860661 -678.442879557746 -0.003758301349 -678.443550854914 -0.000671297168 -678.443595897376 -0.000045042462 -678.443606954556 -0.000011057179 -678.443960554006 -0.000353599450 -678.443961186486 -0.000000632480 -678.443961157571 0.000000028914 -678.443961230125 -0.000000072554 -678.443961238423 -0.000000008298 -678.443961239220 -0.000000000796 -678.443961239363 -0.000000000143 -678.443961239375 -0.000000000012 -678.443961239 16 6.747315885007e+02 -4.172097431808e+03 1.519200341542e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063871. IVT= 166846 IEndB= 166846 NGot= 402653184 MDV= 106986134 LenX= 106986134 LenY= 106937293 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300909136. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 9.98D-15 1.00D-09 XBig12= 2.06D+02 4.80D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 7.90D+01 1.72D+00. 126 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 4.25D-01 1.04D-01. 126 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 1.19D-04 9.11D-04. 55 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 1.12D-08 1.56D-05. 4 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 6.13D-13 3.96D-08. 1 vectors produced by pass 6 Test12= 9.98D-15 1.00D-09 XBig12= 5.39D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 564 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.034 -4.555 178.398 1.895 -8.018 147.530 262.811 -9.922 311.501 8.131 -30.351 265.779 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3728.800S 2017-10-14T09:49:06.000+02:00 -14.01927 -9.96265 -9.93181 -9.91936 -9.91571 -9.91262 -9.90871 -9.90438 -9.89879 -9.89822 -9.89768 -9.89698 -9.89670 -9.88419 -9.88372 -9.88364 -9.88299 -0.86773 -0.78681 -0.74955 -0.72083 -0.70693 -0.67829 -0.67478 -0.61607 -0.61455 -0.60685 -0.59498 -0.55712 -0.54284 -0.51249 -0.48334 -0.47725 -0.46530 -0.42891 -0.42471 -0.41651 -0.40719 -0.39656 -0.39343 -0.38611 -0.37481 -0.36383 -0.35708 -0.35619 -0.34768 -0.33848 -0.33622 -0.33418 -0.32606 -0.31120 -0.31061 -0.30500 -0.29805 -0.29760 -0.29041 -0.28701 -0.27990 -0.27305 -0.26704 -0.26139 -0.25294 -0.23908 -0.21367 -0.02321 -0.00661 -0.00336 0.06454 0.06896 0.07219 0.08461 0.09892 0.10420 0.10602 0.11244 0.11435 0.12034 0.12054 0.12479 0.12684 0.13674 0.13722 0.14023 0.14591 0.15142 0.15460 0.15937 0.16205 0.16500 0.17284 0.17770 0.18072 0.18864 0.19128 0.19210 0.19552 0.20352 0.20858 0.21201 0.21403 0.22473 0.22578 0.22793 0.24039 0.24318 0.24976 0.25474 0.25815 0.26245 0.26706 0.27625 0.28306 0.28979 0.29826 0.30504 0.31137 0.31558 0.32200 0.33580 0.33941 0.34540 0.35408 0.35737 0.37891 0.38118 0.38408 0.39411 0.41028 0.41987 0.42103 0.42284 0.43025 0.45181 0.46068 0.46658 0.47128 0.48022 0.48855 0.49609 0.50525 0.52813 0.52958 0.53922 0.55523 0.56100 0.57322 0.57954 0.59068 0.59607 0.61887 0.65759 0.66648 0.68879 0.69669 0.72840 0.73281 0.77426 0.79817 0.80611 0.84469 0.85876 0.86625 0.88101 0.89957 0.91680 0.94207 0.94905 0.96310 0.98392 1.00892 1.01100 1.03315 1.05181 1.06172 1.06845 1.07360 1.08515 1.09506 1.09879 1.10916 1.11930 1.12734 1.13439 1.14458 1.15941 1.17382 1.18124 1.19155 1.21103 1.22530 1.23120 1.23898 1.25681 1.27703 1.33169 1.34531 1.35658 1.37696 1.42432 1.45802 1.48314 1.55348 1.61658 22.41174 22.42840 22.51954 22.54050 22.58877 22.62069 22.62487 22.64587 22.66279 22.67283 22.67733 22.68964 22.69399 22.71879 22.72545 22.74686 31.49995 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 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 H H H H H H H -0.025826 0.404375 -0.379160 -0.205504 0.016773 -0.506681 -0.510100 -0.492881 0.634299 -0.432767 -0.776778 -0.059387 -0.592945 -0.747067 -0.735235 -0.806080 -0.267682 0.236571 0.269778 0.199982 0.204104 0.202090 0.217693 0.219105 0.206514 0.210817 0.209067 0.218998 0.210281 0.240582 0.211043 0.230782 0.212083 0.223099 0.214503 0.220204 0.227676 0.209030 0.218409 0.216183 0.229498 0.224552 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 N C C C C C C C C C C C C C C C C -0.025826 0.404375 -0.142590 0.064274 0.216755 -0.100487 -0.073302 -0.075550 0.634299 -0.004702 -0.114872 0.171395 -0.157762 -0.084683 -0.091612 -0.352030 -0.267682 0.00000 -2.52408139e-01 -1.75608802e+00 4.06420150e-01 1.82034411e+02 -4.55529899e+00 1.78398479e+02 1.89471122e+00 -8.01786973e+00 1.47530486e+02 -7.7376 -5.4143 -0.0007 -0.0001 0.0005 17.1488 37.5780 52.4262 69.7132 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.9144 52.3159 69.6427 111.0645 127.5349 138.1778 182.1144 194.5063 204.6496 213.5536 231.9237 239.5183 242.7230 257.5111 284.7638 305.1597 317.0985 351.4782 369.1950 393.0998 412.8994 423.5769 445.0452 477.6098 483.8113 491.9219 541.5501 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