Gaussian 09 GINC-KIMIK2027 CBGUSER 000079444 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.15009999999984 0 1 AuxInfo=1/0/N:13,14,15,9,10,11,7,8,12,17,18,19,16,5,6,2,3,4,1/E:(1,2)(4,5)(10,11)(16,17)/rA:49OOOONNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s6;s9;s10;s11;s1s12;s2s13;s3s14;s4s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17727.inp" -scrdir="/scratch/" chk=000079444.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000079444 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 16 46 17 47 18 48 19 49 7 9 10 8 11 12 8 20 21 22 23 13 24 25 14 26 27 15 28 29 16 30 31 17 32 33 18 34 35 19 36 37 38 39 40 41 42 43 44 45 1.4217 0.9724 1.4209 0.9725 1.4209 0.9724 1.4208 0.9724 1.4641 1.464 1.4578 1.4588 1.4636 1.4638 1.5258 1.0921 1.0995 1.0993 1.0932 1.5252 1.0956 1.0983 1.5253 1.0958 1.0984 1.5253 1.0983 1.0964 1.5203 1.099 1.096 1.5227 1.0953 1.0982 1.5229 1.0957 1.0981 1.5227 1.0981 1.0957 1.0954 1.0935 1.0947 1.0946 1.0947 1.0946 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 16 17 18 19 7 7 9 8 8 11 5 5 5 8 8 20 6 6 6 7 7 22 5 5 5 13 13 24 5 5 5 14 14 26 6 6 6 15 15 28 6 6 6 16 16 30 9 9 9 17 17 32 10 10 10 18 18 34 11 11 11 19 19 36 1 1 1 12 12 38 2 2 2 13 13 40 3 3 3 14 14 42 4 4 4 15 15 44 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 19 19 19 46 47 48 49 9 10 10 11 12 12 8 20 21 20 21 21 7 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 18 34 35 34 35 35 19 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 14 42 43 42 43 43 15 44 45 44 45 45 107.0753 107.0535 107.0548 107.0517 110.2822 110.6102 110.6307 110.5863 110.5928 110.3141 110.1751 111.0199 110.6614 109.1929 110.5062 105.1769 110.1638 110.9062 110.6808 110.5041 109.0344 105.445 110.3087 111.4519 111.1906 106.9498 110.7154 106.0721 110.3053 111.7967 111.2965 106.8546 110.642 105.7773 110.3145 111.2416 111.3005 110.8934 106.8844 106.049 110.6727 111.7368 112.6358 110.5232 106.6267 104.3723 111.5243 112.6671 110.0846 107.9646 108.9309 105.4268 111.5259 112.2028 110.1755 108.1849 108.9755 105.5529 111.5329 110.1757 112.2583 109.07 108.1271 105.4493 108.7387 108.2383 107.7057 110.8421 112.5154 108.6659 108.8656 108.5339 108.488 110.8802 110.9685 109.0392 108.8653 108.5465 108.482 110.8845 110.9637 109.0336 108.8683 108.561 108.4804 110.9523 110.8877 109.0263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 46 46 46 47 47 47 48 48 48 49 49 49 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 5 5 5 20 20 20 21 21 21 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 1 1 1 2 2 2 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 16 16 16 17 17 17 18 18 18 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 38 39 13 40 41 14 42 43 15 44 45 8 20 21 8 20 21 13 24 25 13 24 25 14 26 27 14 26 27 7 22 23 7 22 23 15 28 29 15 28 29 16 30 31 16 30 31 6 22 23 6 22 23 6 22 23 17 32 33 17 32 33 17 32 33 18 34 35 18 34 35 18 34 35 19 36 37 19 36 37 19 36 37 1 38 39 1 38 39 1 38 39 2 40 41 2 40 41 2 40 41 3 42 43 3 42 43 3 42 43 4 44 45 4 44 45 4 44 45 -179.2226 -58.7339 58.5845 179.9513 59.1668 -59.1846 179.97 59.1729 -59.1755 -179.9671 59.1431 -59.2039 156.167 35.076 -81.3248 -81.1288 157.7802 41.3795 -77.3059 164.0468 45.9242 160.0019 41.3547 -76.768 157.4966 38.7504 -79.2959 -80.0024 161.2514 43.2051 -158.4479 78.8881 -37.7857 79.053 -43.611 -160.2848 80.0013 -43.4965 -161.5252 -157.337 79.1653 -38.8635 -155.573 80.7965 -36.3184 81.7691 -41.8613 -158.9763 179.2532 -57.8469 57.6073 -58.5701 64.3298 179.784 56.6536 179.5536 -64.9922 -179.1043 59.2935 -58.0707 -57.7411 -179.3433 63.2925 57.3893 -64.2128 178.4229 -179.1057 59.3378 -57.9528 -57.3844 -178.9409 63.7685 57.3063 -64.2501 178.4593 -179.109 59.6135 -57.5826 -55.4094 -176.6869 66.117 59.7485 -61.529 -178.7251 179.262 60.3952 -61.5109 -56.4116 -175.2785 62.8154 56.4432 -62.4237 175.6702 179.3688 -61.2991 60.0396 -56.3415 62.9906 -175.6708 57.6648 176.9969 -61.6644 179.3682 -61.2817 60.0495 -56.7734 62.5767 -176.0921 57.5189 176.869 -61.7997 179.3655 -61.2235 60.0929 -58.7162 60.6948 -177.9888 55.4726 174.8836 -63.8 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 294 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 49 49 49 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= 15225 NPrTT= 75180 LenC2= 12885 LenP2D= 39262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.42D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00332 0.00421 0.00433 0.00443 0.00461 0.00465 0.00469 0.00515 0.00675 0.00865 0.00914 0.00941 0.00998 0.01188 0.01409 0.01415 0.01417 0.01702 0.02138 0.03646 0.03655 0.03661 0.04147 0.04193 0.04238 0.04358 0.04799 0.04835 0.04907 0.04912 0.05219 0.05377 0.05487 0.05493 0.05493 0.05539 0.05563 0.05582 0.05588 0.05640 0.05772 0.05947 0.05954 0.06021 0.06343 0.08302 0.08330 0.08357 0.09135 0.09271 0.09285 0.09440 0.09467 0.09502 0.10912 0.11016 0.11021 0.11552 0.12102 0.12137 0.12167 0.12509 0.12733 0.12843 0.12888 0.12972 0.13194 0.13543 0.13548 0.13549 0.13750 0.16001 0.16003 0.16010 0.17123 0.18481 0.19036 0.19647 0.19852 0.21599 0.21784 0.21847 0.21911 0.21918 0.21945 0.21963 0.21967 0.22077 0.22852 0.23675 0.24206 0.25253 0.29413 0.29818 0.30008 0.30085 0.30130 0.30267 0.30456 0.30488 0.33681 0.33745 0.33800 0.33855 0.33883 0.33884 0.33892 0.33896 0.34038 0.34097 0.34135 0.34160 0.34173 0.34190 0.34200 0.34229 0.34272 0.34275 0.34278 0.34281 0.34288 0.34314 0.34380 0.34459 0.34554 0.35885 0.36125 0.36492 0.36810 0.36887 0.37660 0.39062 0.41110 0.42262 0.42341 0.42347 0.52878 0.52885 0.52891 0.53911 RFO step: Lambda=-9.77674619D-08. 1 2 3 0.00147899 0.00000132 0.00000000 0.00000097 0.00000015 0.00000015 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 A83 A84 A85 A86 A87 A88 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 2.78569 1.86990 2.78424 1.87158 2.78494 1.87161 2.78526 1.87160 2.80668 2.80460 2.80648 2.80210 2.80194 2.80184 2.92208 2.08953 2.10888 2.10687 2.08933 2.91699 2.09086 2.11937 2.91745 2.09219 2.11973 2.91741 2.11800 2.09292 2.90087 2.10632 2.08758 2.89365 2.09071 2.08735 2.89372 2.09068 2.08756 2.89343 2.08805 2.09075 2.09661 2.10015 2.10342 2.10287 2.10328 2.10275 2.10282 2.10280 1.91096 1.91012 1.90916 1.90946 1.98526 1.96798 1.97770 1.99760 1.98990 1.98204 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1.85636 1.96955 1.88278 1.94382 1.89638 1.91454 1.85214 1.96594 1.94602 1.88202 1.91319 1.89819 1.85423 1.93893 1.96294 1.91218 1.89723 1.89028 1.85930 1.95701 1.93190 1.90453 1.88815 1.91116 1.86894 1.95690 1.93286 1.90538 1.88796 1.91161 1.86689 1.95895 1.90691 1.92860 1.91126 1.88818 1.86762 1.85680 1.94904 1.93489 1.90813 1.92330 1.89167 1.86464 1.93203 1.93328 1.92277 1.92252 1.88895 1.86493 1.93153 1.93323 1.92302 1.92335 1.88815 1.86456 1.93272 1.93233 1.92358 1.92238 1.88863 -3.08234 -1.00165 1.10971 -3.12381 1.06571 -1.02974 -3.11741 1.07192 -1.02217 3.13446 1.03947 -1.05541 2.53179 0.43625 -1.61770 -1.46904 2.71861 0.66465 -1.33235 2.85939 0.82636 2.67324 0.58180 -1.45123 2.64869 0.55362 -1.47221 -1.34831 2.83980 0.81397 -2.53447 1.61281 -0.43891 1.42562 -0.71028 -2.76200 1.32507 -0.83441 -2.86352 -2.63128 1.49243 -0.53668 -2.43372 1.71837 -0.34591 1.51887 -0.61223 -2.67650 3.11625 -0.99023 1.02334 -1.07192 1.10478 3.11835 0.94367 3.12037 -1.14924 3.13166 1.02141 -1.03107 -1.06616 3.10678 1.05430 0.95580 -1.15445 3.07625 3.13108 1.02049 -1.03057 -1.06487 3.10773 1.05667 0.95275 -1.15785 3.07428 -3.11046 1.04921 -1.00116 -0.93290 -3.05642 1.17640 1.08749 -1.03603 -3.08640 -3.07332 1.10265 -0.97468 -0.90447 -3.01168 1.19417 1.10904 -0.99817 -3.07551 -3.12230 -1.02269 1.05992 -0.98697 1.11263 -3.08795 1.04424 -3.13934 -1.05673 -3.11769 -1.01837 1.06392 -0.98137 1.11795 -3.08294 1.04753 -3.13633 -1.05404 3.12591 -1.05642 1.02620 -1.03625 1.06460 -3.13596 0.99347 3.09433 -1.10624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000014 0.008669 0.001479 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.796802e-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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 16 46 17 47 18 48 19 49 7 9 10 8 11 12 8 20 21 22 23 13 24 25 14 26 27 15 28 29 16 30 31 17 32 33 18 34 35 19 36 37 38 39 40 41 42 43 44 45 1.4741 0.9895 1.4734 0.9904 1.4737 0.9904 1.4739 0.9904 1.4852 1.4841 1.4851 1.4828 1.4827 1.4827 1.5463 1.1057 1.116 1.1149 1.1056 1.5436 1.1064 1.1215 1.5438 1.1071 1.1217 1.5438 1.1208 1.1075 1.5351 1.1146 1.1047 1.5313 1.1064 1.1046 1.5313 1.1063 1.1047 1.5311 1.1049 1.1064 1.1095 1.1114 1.1131 1.1128 1.113 1.1127 1.1128 1.1128 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 16 17 18 19 7 7 9 8 8 11 5 5 5 8 8 20 6 6 6 7 7 22 5 5 5 13 13 24 5 5 5 14 14 26 6 6 6 15 15 28 6 6 6 16 16 30 9 9 9 17 17 32 10 10 10 18 18 34 11 11 11 19 19 36 1 1 1 12 12 38 2 2 2 13 13 40 3 3 3 14 14 42 4 4 4 15 15 44 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 19 19 19 46 47 48 49 9 10 10 11 12 12 8 20 21 20 21 21 7 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 18 34 35 34 35 35 19 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 14 42 43 42 43 43 15 44 45 44 45 45 109.4897 109.4419 109.3867 109.4041 113.7469 112.7569 113.3137 114.454 114.013 113.5623 111.7748 108.7196 112.4034 108.769 108.4634 106.5217 111.9118 112.5592 108.5388 108.4049 108.7849 106.4388 112.5101 107.9984 111.4655 108.588 109.6788 106.3569 112.8572 107.8776 111.3778 108.6468 109.689 106.1151 112.636 111.4963 107.847 109.6131 108.7601 106.2344 111.1006 112.4743 109.555 108.7047 108.3049 106.5188 112.1271 110.6925 109.12 108.1854 109.5049 107.0767 112.1212 110.7477 109.1689 108.171 109.532 106.9598 112.242 109.258 110.4968 109.508 108.1934 106.9985 106.3876 111.6696 110.8678 109.3261 110.1988 108.3789 106.8374 110.6996 110.7699 110.165 110.1509 108.2267 106.8545 110.6719 110.7675 110.1776 110.1991 108.1807 106.8325 110.7387 110.7162 110.2117 110.1437 108.2077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 46 46 46 47 47 47 48 48 48 49 49 49 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 5 5 5 20 20 20 21 21 21 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 1 1 1 2 2 2 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 16 16 16 17 17 17 18 18 18 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 12 38 39 13 40 41 14 42 43 15 44 45 8 20 21 8 20 21 13 24 25 13 24 25 14 26 27 14 26 27 7 22 23 7 22 23 15 28 29 15 28 29 16 30 31 16 30 31 6 22 23 6 22 23 6 22 23 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-58.5906 60.7295 -56.5434 63.7582 -176.9218 59.8331 -179.8653 -60.5453 -178.6132 -58.3277 60.9736 -56.2087 64.0769 -176.6218 60.0352 -179.6792 -60.3779 179.1378 -60.49 58.8312 -59.3339 61.0382 -179.6405 56.9556 177.3278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.15009999999984 AuxInfo=1/0/N:13,14,15,9,10,11,7,8,12,17,18,19,16,5,6,2,3,4,1/E:(1,2)(4,5)(10,11)(16,17)/rA:49OOOONNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s6;s9;s10;s11;s1s12;s2s13;s3s14;s4s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.388192 0.000000 10.999697 8.324706 0.000000 7.705209 11.586420 8.609987 0.000000 6.389108 4.848494 4.843610 7.135497 0.000000 3.687055 7.092007 7.695889 4.848267 3.734536 0.000000 5.083116 5.296544 6.063101 6.362046 1.464145 2.447576 0.000000 4.757268 6.310675 6.345737 5.315027 2.452083 1.458797 1.525791 0.000000 6.846551 3.754568 5.331538 8.486856 1.464001 4.817463 2.402726 3.711358 0.000000 7.462805 6.072543 3.754793 6.702433 1.457783 4.354415 2.402396 3.094810 2.402575 0.000000 4.326701 8.417855 8.120354 3.754620 4.824108 1.463628 3.718357 2.402456 6.067593 5.187728 0.000000 2.391879 6.624989 8.715802 6.069024 4.352388 1.463789 3.071092 2.402684 5.156543 5.312410 2.402593 0.000000 6.455984 2.395155 6.398739 9.331799 2.453491 5.132444 3.053423 4.144720 1.525227 3.722927 6.429914 5.053835 0.000000 8.693875 6.375363 2.395300 7.553454 2.448472 5.575714 3.716095 4.189373 3.083470 1.525324 6.257022 6.481220 4.211368 0.000000 5.550583 9.325834 7.815711 2.395096 5.181283 2.453323 4.194048 3.084362 6.487975 5.128176 1.525284 3.716342 7.160366 6.203454 0.000000 1.421668 7.474597 9.992415 6.380938 5.550444 2.454628 4.146802 3.707189 6.204583 6.445087 3.105056 1.520287 6.116209 7.743280 4.199858 0.000000 7.362951 1.420904 7.235723 10.746922 3.807806 6.500930 4.403192 5.612371 2.519744 4.895506 7.855740 6.302669 1.522694 5.257226 8.573464 7.190336 0.000000 9.874718 7.801679 1.420903 7.553872 3.802284 6.528247 4.888767 5.244777 4.425485 2.519999 7.014164 7.615333 5.672431 1.522877 6.647642 8.806733 6.619726 0.000000 6.531770 10.706049 8.590246 1.420790 6.527932 3.807634 5.646672 4.413560 7.894234 6.366512 2.519913 4.893162 8.546401 7.263775 1.522685 5.274718 9.995276 7.537907 0.000000 4.413474 4.614436 6.941398 7.121348 2.117403 2.677113 1.092070 2.148540 2.493807 3.329942 4.102145 2.752405 2.652716 4.551994 4.830705 3.711477 3.887027 5.826440 6.292772 0.000000 5.331802 5.952206 6.267971 6.081596 2.118664 2.685497 1.099525 2.170802 2.843534 2.531409 3.897437 3.502490 3.768305 4.030924 4.049144 4.260146 4.931261 4.962553 5.550357 1.740773 0.000000 4.853683 6.002080 6.436699 5.945474 2.697952 2.116849 2.170608 1.099303 3.881820 3.545609 2.825979 2.547959 3.986850 4.331559 3.781473 4.040450 5.491630 5.518266 4.914714 2.521142 3.084354 0.000000 5.701630 7.073235 5.681046 4.639505 2.670965 2.109370 2.147315 1.093155 4.096541 2.778152 2.505118 3.336202 4.787340 3.752812 2.696924 4.547373 6.262848 4.571687 3.908817 3.047414 2.523917 1.744567 0.000000 7.934630 3.999709 4.683488 9.095943 2.125266 5.770015 3.353531 4.558502 1.095575 2.543412 6.935939 6.194254 2.121534 2.716063 7.247088 7.281960 2.701094 3.959224 8.598291 3.576277 3.714681 4.674298 4.762272 0.000000 6.763898 4.068803 5.941313 8.568569 2.124149 4.937158 2.566750 4.062644 1.098306 2.812355 6.262809 5.278699 2.172026 3.760826 6.583045 6.099247 2.757917 4.905614 8.053025 2.539123 2.607774 4.460061 4.483717 1.752942 0.000000 7.309328 6.955637 3.996533 5.639173 2.124215 3.885779 2.530449 2.735792 3.349551 1.095823 4.473939 5.059145 4.565612 2.120546 4.212487 6.164121 5.844222 2.697029 5.368760 3.603825 2.534073 3.331177 2.089273 3.623663 3.676258 0.000000 7.825018 6.292400 4.067415 7.050538 2.120076 4.868448 2.833958 3.801263 2.551357 1.098398 5.777873 5.831680 4.050020 2.171255 5.570890 6.784883 4.988463 2.756407 6.858114 3.657144 2.567331 4.418094 3.544399 2.594105 2.551196 1.749814 0.000000 4.835693 8.458951 7.898181 4.055776 4.925271 2.124410 4.052474 2.553966 6.236132 5.305302 1.098254 2.831869 6.496557 6.152073 2.174275 3.807161 7.976838 6.933145 2.745659 4.470963 4.460992 2.575018 2.540996 7.033758 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3.546071 6.252870 7.837681 10.005686 9.549378 5.859356 6.897295 2.408622 2.433824 7.820744 9.151117 11.021424 10.656551 6.826879 7.717239 0.000000 8.249934 0.990400 9.029453 12.570603 5.788715 8.074121 6.309108 7.240283 4.558084 6.973952 9.473670 7.649332 3.286998 7.228496 10.335344 8.277486 2.030536 8.615812 11.760659 5.596478 7.048617 6.786512 8.015752 4.757145 4.730544 7.865838 7.170400 9.613500 10.012701 8.166509 6.560469 3.522171 3.556155 6.528541 7.351865 10.446190 9.989284 7.906729 9.355535 2.416422 2.404991 8.732825 9.386925 12.251545 11.828012 8.774493 0.000000 12.010445 9.335795 0.990415 8.891066 5.794161 8.566271 6.962557 7.256275 6.317137 4.558043 8.882515 9.740033 7.389534 3.287058 8.416214 10.844557 8.222006 2.030222 9.076831 7.871007 7.092758 7.396603 6.524149 5.593530 6.930052 4.757772 4.729155 8.693842 9.987758 10.257378 9.533179 8.175157 7.063451 3.521553 3.556670 8.891574 7.322315 10.582045 11.167931 8.719684 7.715434 2.417748 2.401873 10.171638 8.818535 12.752997 9.964432 0.000000 8.557498 12.562357 9.316511 0.990407 8.034281 5.789360 7.247547 6.308114 9.445179 7.567196 4.559720 6.969790 10.310921 8.329327 3.287000 7.282333 11.750082 8.262941 2.030572 8.049456 6.811904 7.040531 5.591487 9.967612 9.605349 6.467769 7.929120 4.721754 4.772920 7.091662 7.876279 9.997822 10.384263 9.406600 8.155751 3.555654 3.522509 7.538697 6.549013 11.850520 12.214818 8.640832 7.282291 2.407803 2.412892 8.977578 13.495491 9.475276 0.000000 0.2533378 0.1750709 0.1074586 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= 236 237 238 238 238 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 15225 NPrTT= 75180 LenC2= 12800 LenP2D= 38848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.65D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 237 237 237 237 237 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -922.015992945179 -922.119136460332 -0.103143515153 -922.453027290151 -0.333890829819 -922.464407855552 -0.011380565401 -922.469798985553 -0.005391130001 -922.469814745343 -0.000015759790 -922.469823810377 -0.000009065033 -922.469872049516 -0.000048239139 -922.469872363057 -0.000000313541 -922.469872369969 -0.000000006912 -922.469872432398 -0.000000062429 -922.469872434169 -0.000000001772 -922.469872434210 -0.000000000041 -922.469872434209 0.000000000001 -922.469872434 14 9.195108436712e+02 -5.217911692659e+03 1.845082133420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326648. IVT= 209148 IEndB= 209148 NGot= 939524096 MDV= 447103949 LenX= 447103949 LenY= 447041008 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.48442600e-01 -4.84693255e-01 -1.07675031e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010050085 0.025740932 0.020628810 0.006628975 0.019560846 0.024286419 -0.021376163 -0.003471112 0.023641417 -0.005244093 -0.020093045 -0.024568753 -0.000533217 0.003561665 -0.000153475 0.005101511 0.004800777 -0.000745278 0.004357811 -0.001156406 0.006054884 -0.006791898 -0.000750388 -0.006974485 -0.006752359 0.008179776 0.012032152 -0.005270569 -0.012757703 0.010546047 0.008329075 -0.008099638 -0.011667408 0.002082506 0.012462914 -0.005446971 -0.008583207 0.007136333 0.001213342 -0.002556215 -0.010937198 0.000562915 0.007532521 -0.007162075 0.000211417 0.001818662 -0.010627400 -0.006913450 0.005400015 -0.012207555 -0.006620882 0.007779440 0.010959615 -0.006617463 -0.005966217 0.012208248 0.006168192 -0.003399670 0.006577082 0.002272661 0.007220092 -0.003678614 -0.009335635 -0.006935249 0.003535594 0.009319450 0.003183257 -0.006493841 -0.001747500 -0.002686566 -0.007687356 0.001114951 0.001729634 0.004425474 -0.013750518 0.008180310 0.001774756 0.001219402 -0.003830846 -0.001542294 -0.013764545 -0.001953669 -0.004283192 0.013133742 0.002477891 0.007513523 -0.000576045 0.006141718 0.002170920 0.010571303 -0.006542828 -0.001502085 -0.003418154 0.005964472 0.003708925 -0.002362111 -0.001665700 -0.003949491 0.003383727 -0.006118634 0.002951859 -0.002357126 0.003968227 0.000841029 0.003590097 0.001730483 0.003839833 -0.003529215 -0.005931810 -0.003670744 0.002080920 -0.004443972 -0.010315101 -0.008766047 0.008999343 -0.012686891 -0.000447104 0.003250591 -0.002923672 -0.014281568 -0.006951983 -0.012732475 -0.003683696 0.001516884 0.003683248 -0.014321067 0.014586527 0.000401378 -0.003147869 0.006820364 0.012622966 0.003834412 -0.004009532 0.003315178 0.013916223 0.007517635 0.013762724 -0.005559884 -0.011985258 0.012766107 -0.000298895 -0.004749343 -0.016974930 0.000124712 0.012011139 -0.012798493 0.001147948 0.025740932 0.008793884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -922.496676268703 -922.496704133865 -0.000027865161 -922.496661026742 0.000043107123 -922.496660456096 0.000000570646 -922.496661652674 -0.000001196579 -922.496661664171 -0.000000011496 -922.496661670620 -0.000000006449 -922.496661670664 -0.000000000044 -922.496661670724 -0.000000000060 -922.496661671 9 9.179554016801e+02 -5.163364754406e+03 1.818949024943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326648. IVT= 209148 IEndB= 209148 NGot= 939524096 MDV= 447103949 LenX= 447103949 LenY= 447041008 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= 31375 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.756239 -18.753766 -18.753243 -18.751647 -13.982774 -13.981056 -9.942741 -9.939940 -9.938664 -9.935483 -9.918522 -9.916041 -9.914871 -9.911250 -9.908606 -9.907942 -9.886947 -9.883871 -9.882448 -0.920633 -0.918437 -0.917729 -0.916256 -0.836154 -0.824645 -0.705101 -0.703910 -0.693455 -0.670149 -0.642986 -0.610173 -0.596553 -0.569010 -0.540158 -0.530181 -0.523942 -0.507318 -0.502060 -0.456820 -0.454388 -0.450913 -0.446042 -0.430233 -0.429459 -0.424698 -0.419218 -0.408830 -0.401424 -0.395099 -0.386165 -0.369929 -0.367054 -0.357631 -0.350702 -0.348057 -0.333538 -0.331208 -0.325703 -0.322083 -0.312754 -0.306846 -0.303280 -0.300361 -0.291539 -0.287888 -0.280212 -0.277347 -0.273520 -0.271615 -0.269822 -0.268461 -0.215499 -0.212893 -0.212460 -0.210892 -0.156189 -0.154118 0.036719 0.037358 0.039438 0.042177 0.076102 0.077743 0.083624 0.084809 0.089638 0.093485 0.096083 0.106514 0.115326 0.121768 0.124436 0.129743 0.132648 0.135828 0.142036 0.149579 0.154213 0.156953 0.158752 0.161976 0.165424 0.167237 0.172810 0.175286 0.179611 0.186993 0.190200 0.191322 0.194400 0.198924 0.203166 0.209192 0.213317 0.217377 0.221270 0.224642 0.232447 0.234942 0.240401 0.242037 0.243925 0.249611 0.256162 0.260659 0.275825 0.282774 0.289908 0.295086 0.301667 0.303634 0.305419 0.309972 0.317145 0.325492 0.340102 0.345678 0.356096 0.364975 0.369289 0.377999 0.385422 0.393321 0.396646 0.399513 0.408185 0.422054 0.432915 0.433618 0.441964 0.444697 0.458957 0.460508 0.467002 0.472437 0.487937 0.501146 0.513608 0.534276 0.539539 0.548966 0.560408 0.575663 0.626118 0.638744 0.655804 0.659220 0.663211 0.684484 0.740654 0.751533 0.770649 0.774170 0.775975 0.783722 0.793418 0.814734 0.840354 0.849557 0.863835 0.873736 0.884370 0.893526 0.900394 0.909129 0.918486 0.926232 0.928354 0.938308 0.952082 0.965805 0.976965 0.984530 0.993540 1.003423 1.011125 1.020644 1.023171 1.027867 1.042344 1.057792 1.061401 1.064764 1.069088 1.094639 1.096702 1.109398 1.113528 1.124397 1.127624 1.149608 1.169605 1.197091 1.206578 1.207679 1.222973 1.230377 1.253996 1.262482 1.312124 1.327232 1.366383 1.410269 1.455687 1.461561 1.567264 1.595611 1.649332 1.654957 1.658747 1.660974 22.471672 22.483182 22.507200 22.514104 22.555679 22.591352 22.597990 22.615175 22.631051 22.657160 22.664819 22.674812 22.677564 31.555211 31.566245 41.479620 41.484500 41.487007 41.489883 29.119222 29.119352 29.119206 29.119193 22.049542 22.049267 15.960518 15.960507 15.960503 15.959873 15.958791 15.958593 15.958594 15.957614 15.957887 15.957477 15.956639 15.956624 15.956596 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13237 0.85950 0.94468 0.91796 1.29746 0.97914 1.15616 0.49088 0.25037 0.42684 1.13238 0.85947 0.94642 0.91835 1.16323 1.08311 1.18332 0.38670 0.32052 0.45565 1.13238 0.85947 0.94636 0.91830 1.20622 1.01423 1.20916 0.44864 0.24816 0.46719 1.13238 0.85948 0.94620 0.91839 1.17356 1.07111 1.18513 0.39616 0.31133 0.45775 1.15936 0.83092 0.82347 0.77297 0.89575 0.89201 1.22947 0.03919 0.03116 0.42549 1.15931 0.83101 0.81958 0.75717 0.89791 0.89375 1.23662 0.03732 0.03693 0.43992 1.17436 0.81412 0.73424 0.63389 0.81526 0.91101 0.89874 0.04150 0.18837 0.16788 1.17436 0.81414 0.73497 0.63196 0.81076 0.91289 0.90064 0.03718 0.20285 0.16892 1.17434 0.81421 0.73061 0.63738 0.84641 0.88479 0.89448 0.11005 0.09631 0.16677 1.17435 0.81421 0.73084 0.63629 0.92603 0.79727 0.90107 0.15451 0.04213 0.17242 1.17435 0.81422 0.73158 0.63525 0.84288 0.88302 0.89728 0.11077 0.09862 0.17695 1.17433 0.81420 0.73586 0.62127 0.94239 0.79178 0.90165 0.18461 0.03510 0.15229 1.17428 0.81419 0.72874 0.59662 0.88353 0.88298 0.90243 0.12697 0.09950 0.16232 1.17428 0.81419 0.72861 0.59525 0.90989 0.85182 0.90714 0.16566 0.05221 0.17201 1.17428 0.81419 0.72897 0.59307 0.88522 0.88095 0.90174 0.13196 0.09151 0.16159 1.17447 0.81420 0.74982 0.60057 0.94243 0.71066 0.91396 0.21029 0.04109 0.17060 1.17443 0.81426 0.74254 0.61309 0.92712 0.79511 0.85019 0.17786 0.09541 0.13559 1.17443 0.81426 0.74257 0.61283 0.84234 0.86789 0.86218 0.14298 0.12030 0.14615 1.17443 0.81426 0.74268 0.61290 0.92841 0.78910 0.85501 0.17923 0.09087 0.13876 0.51843 0.27827 0.51195 0.27711 0.51190 0.26700 0.51877 0.28083 0.51765 0.28273 0.51267 0.30828 0.51755 0.28162 0.51245 0.30833 0.51268 0.30345 0.51731 0.28129 0.51232 0.26905 0.51572 0.25805 0.51312 0.27544 0.51033 0.25514 0.51309 0.27695 0.51044 0.25755 0.51070 0.26120 0.51324 0.27678 0.51454 0.28166 0.51687 0.29314 0.51550 0.30230 0.51558 0.29938 0.51549 0.30129 0.51554 0.29845 0.51563 0.29981 0.51536 0.29916 0.49051 0.16477 0.49097 0.16862 0.49093 0.16844 0.49080 0.16817 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.455366 -0.449154 -0.450125 -0.451480 -0.099783 -0.109523 -0.379365 -0.388661 -0.355347 -0.349117 -0.364923 -0.353476 -0.371564 -0.371059 -0.363469 -0.328087 -0.325594 -0.325933 -0.325659 0.203304 0.210937 0.221097 0.200396 0.199619 0.179045 0.200825 0.179222 0.183873 0.201400 0.218624 0.226233 0.211435 0.234535 0.209951 0.232011 0.228107 0.209979 0.203802 0.189993 0.182207 0.185033 0.183212 0.186006 0.184565 0.185486 0.344718 0.340404 0.340629 0.341035 0.00000 6.18577717e-01 -5.44250298e-01 -1.13213021e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5723 -1.3833 -2.8776 3.5590 -97.0751 -111.2814 -122.8318 -6.1013 15.8134 -11.5633 13.3210 -0.8853 -12.4357 -6.1013 15.8134 -11.5633 65.3086 -95.8450 0.6671 -15.1438 38.7014 -28.0848 8.5007 11.2804 -64.2688 -47.8304 -5932.4933 -3904.7861 -398.2955 -736.4532 207.9541 115.8137 -208.8860 -34.6781 -11.3482 -1432.0569 -1333.7677 -890.7890 -190.4177 65.7746 30.6786 0 -922.4966617 7.669E-9 3.036E-5 9.9038123,-0.6581845,-9.2456278,-4.536164,11.7568942,-8.5970522 C01 [X(C13H30N2O4)] 0.6185777 -0.5442503 -1.1321302 @ 0.000030908 0.000066514 0.000030233 -0.000005360 0.000046517 0.000039307 -0.000043412 -0.000027936 0.000037205 0.000003629 -0.000050550 -0.000039464 0.000008620 0.000017021 0.000079879 0.000029658 0.000016856 -0.000059402 0.000055062 0.000025719 -0.000053403 -0.000080615 -0.000036850 0.000030536 -0.000049941 0.000023185 -0.000071867 -0.000002885 -0.000085553 -0.000055663 0.000038762 -0.000044267 0.000068907 -0.000017192 0.000055497 0.000065695 -0.000002293 0.000003775 0.000018547 -0.000001479 0.000023369 0.000006279 0.000003499 0.000010446 -0.000014677 -0.000006411 -0.000104674 -0.000060930 0.000003757 -0.000065627 -0.000059066 0.000066499 0.000030550 -0.000063275 -0.000000650 0.000068656 0.000061350 -0.000001487 -0.000011098 0.000008054 -0.000012196 0.000003288 0.000024700 0.000024174 -0.000000662 -0.000019434 -0.000009483 0.000020352 -0.000006732 0.000012412 0.000000959 0.000004161 0.000000981 -0.000010549 0.000026763 -0.000002952 0.000008360 0.000000726 0.000007147 0.000013237 0.000030073 -0.000002419 0.000012442 -0.000021257 -0.000014728 0.000000729 -0.000011233 -0.000002594 -0.000015390 -0.000035540 0.000005611 -0.000011200 0.000003554 -0.000013133 -0.000006317 -0.000001948 -0.000002667 0.000001946 -0.000009001 0.000010103 -0.000003412 -0.000002438 -0.000000784 -0.000004788 -0.000008117 0.000001259 0.000000181 0.000007976 0.000019090 -0.000001908 0.000002514 0.000009490 0.000019848 0.000010317 -0.000018012 0.000016917 0.000025692 -0.000000921 0.000004241 0.000022289 0.000010466 0.000016465 0.000013218 -0.000007327 -0.000004415 0.000021340 -0.000019972 0.000000801 0.000008178 -0.000012451 -0.000017038 -0.000015687 0.000000699 -0.000003197 -0.000021053 -0.000020701 -0.000007565 -0.000010048 0.000000693 -0.000009889 -0.000002966 0.000009621 0.000005361 -0.000007152 -0.000000078 0.000009654 0.000002861 248.15009999999984 AuxInfo=1/0/N:13,14,15,9,10,11,7,8,12,17,18,19,16,5,6,2,3,4,1/E:(1,2)(4,5)(10,11)(16,17)/rA:49OOOONNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s6;s9;s10;s11;s1s12;s2s13;s3s14;s4s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000079444 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C13H30N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15009999999984 0 1 AuxInfo=1/0/N:13,14,15,9,10,11,7,8,12,17,18,19,16,5,6,2,3,4,1/E:(1,2)(4,5)(10,11)(16,17)/rA:49OOOONNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s6;s9;s10;s11;s1s12;s2s13;s3s14;s4s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25201.inp" -scrdir="/scratch/" chk=000079444-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 000079444 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000104 0.000030 0.020075 0.005824 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.617896e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1503.9636341068 250 576 250 77 77 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.15009999999984 AuxInfo=1/0/N:13,14,15,9,10,11,7,8,12,17,18,19,16,5,6,2,3,4,1/E:(1,2)(4,5)(10,11)(16,17)/rA:49OOOONNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s6;s9;s10;s11;s1s12;s2s13;s3s14;s4s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.518721 0.000000 11.213889 8.380804 0.000000 7.827583 11.647538 8.672113 0.000000 6.512643 4.930506 4.937183 7.112850 0.000000 3.740425 7.146553 7.856732 4.931367 3.822858 0.000000 5.176753 5.424832 6.171126 6.297418 1.485233 2.510189 0.000000 4.825938 6.286659 6.490953 5.428118 2.510152 1.482806 1.546300 0.000000 6.958393 3.809758 5.434493 8.503967 1.484128 4.930403 2.486738 3.763059 0.000000 7.636349 6.179602 3.810419 6.677187 1.485125 4.515960 2.473455 3.236362 2.480495 0.000000 4.459435 8.526318 8.271511 3.811403 4.927742 1.482721 3.769408 2.493479 6.195022 5.322130 0.000000 2.409641 6.756521 8.959920 6.171428 4.541343 1.482668 3.228491 2.487238 5.343689 5.549544 2.480796 0.000000 6.625850 2.412986 6.441962 9.389145 2.517832 5.230488 3.179534 4.161179 1.543604 3.802044 6.569958 5.251779 0.000000 8.876161 6.475078 2.413574 7.528882 2.523941 5.695263 3.795278 4.290409 3.188359 1.543847 6.363953 6.699443 4.282538 0.000000 5.643017 9.405929 7.945027 2.413242 5.213349 2.518705 4.173393 3.186945 6.561504 5.196383 1.543828 3.792583 7.252832 6.258872 0.000000 1.474125 7.476464 10.100280 6.495439 5.532395 2.488676 4.096566 3.714898 6.173560 6.491213 3.255183 1.535073 6.143977 7.801235 4.283667 0.000000 7.511516 1.473358 7.299728 10.810888 3.874233 6.612017 4.536710 5.640308 2.551088 4.991753 8.004117 6.490557 1.531254 5.356125 8.678265 7.197828 0.000000 10.074863 7.914294 1.473726 7.542143 3.878573 6.692254 4.980730 5.397284 4.539938 2.551231 7.147431 7.858637 5.753980 1.531289 6.736732 8.891964 6.728720 0.000000 6.673505 10.813820 8.712639 1.473896 6.585470 3.875067 5.648101 4.538219 7.986531 6.432065 2.552896 4.990604 8.665713 7.317079 1.531136 5.429115 10.123780 7.609367 0.000000 4.528971 4.735023 7.037299 7.100289 2.117237 2.763944 1.105731 2.171163 2.510898 3.378957 4.207297 2.948632 2.769648 4.625859 4.850445 3.663100 3.989382 5.907646 6.346106 0.000000 5.374048 6.228924 6.403631 5.829961 2.171343 2.705782 1.115973 2.174729 3.055395 2.624912 3.821490 3.603444 4.015347 4.135495 3.873738 4.134382 5.217597 5.066827 5.377764 1.780411 0.000000 4.957301 5.803128 6.561849 6.226751 2.723936 2.170294 2.173172 1.114904 3.823616 3.658430 3.061150 2.664506 3.857207 4.410259 4.019081 4.112131 5.360043 5.662349 5.213454 2.510225 3.090143 0.000000 5.764485 7.063601 5.837207 4.736126 2.740982 2.112730 2.171292 1.105627 4.183757 2.945096 2.520384 3.393039 4.814388 3.853290 2.777164 4.563574 6.314991 4.741726 3.989022 3.079265 2.529478 1.778509 0.000000 8.058425 4.125171 4.719930 9.048167 2.107516 5.858010 3.402984 4.586564 1.106438 2.529000 7.028091 6.375945 2.166966 2.753492 7.274031 7.250649 2.790764 3.997798 8.637893 3.590595 3.876095 4.609292 4.812104 0.000000 6.846396 4.107545 6.122476 8.634035 2.163017 5.116858 2.688748 4.179959 1.121520 2.961626 6.440929 5.483929 2.192365 3.930557 6.714205 6.048585 2.763958 5.097742 8.196163 2.536208 2.907483 4.453326 4.666212 1.783516 0.000000 7.411232 7.022719 4.128142 5.588866 2.107338 3.985566 2.507630 2.841259 3.395586 1.107140 4.547708 5.220231 4.611670 2.168464 4.234913 6.156373 5.912783 2.791454 5.394362 3.582099 2.469939 3.455940 2.249565 3.606952 3.793422 0.000000 8.041681 6.470849 4.106104 7.017945 2.162942 5.112425 2.963046 4.007195 2.674214 1.121712 5.962849 6.130774 4.186001 2.192854 5.675604 6.865120 5.141439 2.762989 6.940641 3.744975 2.758022 4.572836 3.786529 2.602770 2.761073 1.781409 0.000000 5.056185 8.638508 8.075298 4.103603 5.126535 2.161612 4.193412 2.702694 6.448189 5.501890 1.120795 2.982270 6.717066 6.310984 2.191166 4.042971 8.203434 7.100299 2.754497 4.683773 4.465164 2.919893 2.557117 7.207563 6.870185 4.731829 6.299055 0.000000 3.952538 9.085841 9.377246 4.135970 5.855567 2.105146 4.586425 3.406439 7.028277 6.347594 1.107527 2.515351 7.290611 7.438764 2.170209 2.890729 8.665161 8.241939 2.806582 4.831749 4.591789 3.880881 3.599194 7.928598 7.194273 5.603692 6.934912 1.782374 0.000000 2.568444 7.260982 9.473239 6.397468 5.301905 2.168906 4.118562 3.100193 6.149338 6.298920 2.622429 1.114616 5.906942 7.304108 4.126262 2.167080 7.161708 8.467705 5.066983 3.892721 4.597168 2.984705 3.873394 7.144323 6.414197 5.922295 6.992676 2.787540 2.442051 0.000000 2.656922 5.673304 8.690930 7.040403 4.050680 2.124881 2.892165 2.509607 4.621653 5.268457 3.382391 1.104701 4.313984 6.360550 4.628699 2.154537 5.486175 7.651562 5.913525 2.326354 3.497965 2.429494 3.579176 5.677517 4.796838 5.159852 5.852076 3.747054 3.585371 1.778464 0.000000 5.567533 2.600834 7.233658 9.077499 2.780886 4.579099 2.896129 3.743440 2.194000 4.231777 5.978546 4.364444 1.106358 4.952310 6.815778 5.193368 2.150862 6.434685 8.243053 2.179582 3.771369 3.422345 4.594001 3.093858 2.578440 4.846828 4.659205 6.183238 6.579303 5.012950 3.357484 0.000000 7.063881 2.647861 6.082595 9.507629 2.759731 5.454374 3.602185 4.255674 2.172502 3.940063 6.669361 5.513045 1.104577 4.081384 7.412798 6.606834 2.166633 5.591492 8.731361 3.384606 4.571682 3.713556 4.797259 2.491562 3.101022 4.713684 4.542232 6.630767 7.439114 6.002037 4.602058 1.778156 0.000000 9.270024 5.862913 2.598400 8.587218 2.788680 6.371749 4.234987 4.939888 2.911485 2.194904 7.193748 7.216314 3.890673 1.106342 7.205788 8.299250 4.722666 2.150694 8.333121 4.869484 4.657749 4.938017 4.693221 2.152435 3.692850 3.095686 2.580989 7.155208 8.237577 7.842568 6.724673 4.750570 3.668251 0.000000 8.732398 6.535146 2.650579 7.407731 2.767492 5.500097 3.928827 4.056486 3.618010 2.173430 6.055310 6.465918 4.403918 1.104689 6.096134 7.715668 5.608742 2.167095 7.055104 4.754436 4.467008 3.959873 3.563244 3.337237 4.526375 2.494767 3.101964 5.818339 7.135700 6.918780 6.149801 4.983934 3.963075 1.776892 0.000000 5.455762 9.559210 8.437940 2.644001 5.447086 2.772305 4.279821 3.619395 6.675082 5.441680 2.174758 3.923537 7.437649 6.672619 1.104947 4.034678 8.773360 7.127540 2.166846 4.855535 3.734583 4.585592 3.398336 7.431292 6.641685 4.539787 5.724130 3.100975 2.489877 4.441771 4.768013 6.961991 7.752707 7.571302 6.673094 0.000000 6.291254 9.063023 6.875030 2.604498 4.545272 2.770170 3.746330 2.894029 5.952953 4.299822 2.191725 4.218389 6.791041 5.283222 1.106380 4.901124 8.228548 5.663680 2.150881 4.614791 3.442176 3.766675 2.179169 6.545967 6.169722 3.270414 4.794058 2.583412 3.094546 4.653474 4.856978 6.512821 6.908986 6.274486 5.160261 1.777574 0.000000 2.147516 7.156903 9.850860 6.681833 5.182753 2.763542 3.743280 3.779681 5.681498 6.111538 3.759773 2.171328 5.787212 7.517903 4.510442 1.109477 6.736285 8.579929 5.802252 3.233291 3.591494 4.338484 4.638766 6.756907 5.378585 5.864928 6.321151 4.662529 3.597031 3.083641 2.462673 4.887958 6.409655 7.959103 7.587638 4.071771 4.984189 0.000000 2.138994 8.540021 10.486911 5.830019 6.176179 2.719498 4.708923 4.147197 6.969289 6.955024 2.981471 2.183951 7.082807 8.279580 3.834901 1.111350 8.198887 9.241847 4.782811 4.479529 4.585221 4.665742 4.796797 8.012753 6.839036 6.460802 7.313870 3.862738 2.335151 2.564149 3.082934 6.184727 7.512984 8.887436 8.182485 3.493061 4.644176 1.800994 0.000000 7.359112 2.137542 7.842102 10.885555 4.173391 6.714718 4.627601 5.896022 2.794824 5.248157 8.158116 6.562376 2.181467 5.836906 8.762284 7.045873 1.113082 7.129374 10.256997 3.976278 5.112912 5.793639 6.618766 3.147297 2.539531 6.142757 5.195704 8.501389 8.758604 7.343938 5.590445 2.516753 3.093083 5.258808 6.234626 8.716609 8.360178 6.441636 8.043979 0.000000 8.558552 2.138201 6.820695 11.284082 4.190313 7.363112 5.130385 6.256463 2.811653 5.054684 8.701017 7.391483 2.181067 5.148746 9.266697 8.163737 1.112791 6.413518 10.684674 4.771007 5.768773 5.982048 6.787371 2.593341 3.113482 6.076552 5.138892 8.850598 9.443991 8.060425 6.425880 3.081590 2.513891 4.332736 5.473068 9.397079 8.706768 7.686168 9.128108 1.803354 0.000000 10.382230 8.103599 2.137459 7.888897 4.174908 7.116913 5.239397 5.896072 4.624150 2.792970 7.653592 8.279696 5.983280 2.181601 7.141652 9.171063 6.802400 1.113006 8.078099 6.115255 5.144515 6.288306 5.318739 4.014150 4.963120 3.144178 2.536227 7.749891 8.718611 8.995663 8.057549 6.696828 5.997797 2.518886 3.093493 7.375102 6.079504 8.732738 9.523734 7.055672 6.437889 0.000000 9.949011 8.624873 2.138443 6.614207 4.195525 6.387014 5.038895 5.211557 5.132903 2.814418 6.627560 7.672503 6.355620 2.181666 6.056418 8.692680 7.471855 1.112726 6.779163 6.068071 5.026150 5.575671 4.382578 4.782341 5.655550 2.596686 3.115145 6.557276 7.720419 8.233999 7.621206 6.895519 6.197505 3.081730 2.513987 6.495058 4.956306 8.447368 8.916016 7.845514 7.275645 1.802717 0.000000 6.397666 11.311164 9.783311 2.138258 7.347091 4.197561 6.269852 5.135958 8.695474 7.337632 2.812847 5.055449 9.271864 8.295496 2.181721 5.272749 10.705288 8.664964 1.112763 6.828157 5.998713 5.767860 4.773628 9.428532 8.851768 6.339702 7.829425 3.095322 2.609981 5.014904 6.081145 8.738801 9.374998 9.279788 8.023221 2.518169 3.082236 5.756780 4.460050 10.795827 11.346825 9.117070 7.863862 0.000000 7.099589 10.857995 8.453558 2.137969 6.678781 4.168517 5.893553 4.620814 8.127264 6.515962 2.798500 5.256656 8.727989 7.201816 2.180844 5.941822 10.230968 7.491779 1.112754 6.632405 5.805762 5.100063 3.967825 8.721546 8.481487 5.485779 7.164304 2.532715 3.170826 5.166819 6.117326 8.350916 8.652286 8.230542 6.787501 3.092862 2.513512 6.419133 5.395845 10.481607 10.750128 8.094620 6.638302 1.802849 0.000000 0.989510 8.108910 11.974513 8.262892 7.225572 4.492719 5.858653 5.634203 7.598570 8.315094 5.154466 3.284481 7.309979 9.622092 6.196571 2.031133 8.089320 10.785361 7.189148 5.181432 5.920370 5.860685 6.550792 8.704210 7.363324 8.090698 8.621935 5.847641 4.557080 3.507386 3.546070 6.252870 7.837681 10.005686 9.549378 5.859356 6.897296 2.408622 2.433824 7.820744 9.151116 11.021424 10.656551 6.826879 7.717240 0.000000 8.249934 0.990400 9.029454 12.570603 5.788714 8.074121 6.309108 7.240283 4.558084 6.973952 9.473671 7.649332 3.286998 7.228497 10.335344 8.277487 2.030536 8.615812 11.760659 5.596478 7.048617 6.786513 8.015753 4.757144 4.730544 7.865838 7.170400 9.613501 10.012701 8.166509 6.560469 3.522171 3.556155 6.528541 7.351865 10.446190 9.989285 7.906729 9.355535 2.416422 2.404991 8.732825 9.386926 12.251545 11.828012 8.774493 0.000000 12.010445 9.335794 0.990414 8.891066 5.794161 8.566270 6.962556 7.256275 6.317137 4.558043 8.882515 9.740033 7.389533 3.287058 8.416215 10.844558 8.222005 2.030221 9.076832 7.871006 7.092758 7.396602 6.524148 5.593530 6.930052 4.757772 4.729155 8.693842 9.987758 10.257378 9.533179 8.175156 7.063450 3.521552 3.556670 8.891575 7.322314 10.582044 11.167930 8.719683 7.715433 2.417748 2.401873 10.171638 8.818535 12.752996 9.964432 0.000000 8.557498 12.562357 9.316511 0.990408 8.034282 5.789361 7.247547 6.308115 9.445180 7.567197 4.559720 6.969790 10.310922 8.329327 3.287000 7.282333 11.750082 8.262941 2.030573 8.049457 6.811904 7.040531 5.591486 9.967613 9.605349 6.467769 7.929120 4.721754 4.772920 7.091663 7.876278 9.997823 10.384263 9.406600 8.155752 3.555654 3.522509 7.538697 6.549013 11.850520 12.214818 8.640832 7.282291 2.407803 2.412892 8.977578 13.495491 9.475277 0.000000 C13H30N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.15009999999984 AuxInfo=1/0/N:13,14,15,9,10,11,7,8,12,17,18,19,16,5,6,2,3,4,1/E:(1,2)(4,5)(10,11)(16,17)/rA:49OOOONNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s6;s9;s10;s11;s1s12;s2s13;s3s14;s4s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2533378 0.1750709 0.1074586 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= 15225 NPrTT= 75180 LenC2= 12800 LenP2D= 38848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.65D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 237 237 237 237 237 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -922.073949351904 -922.157718594679 -0.083769242774 -922.475943921879 -0.318225327201 -922.490588271756 -0.014644349877 -922.496704746480 -0.006116474724 -922.496725061340 -0.000020314860 -922.496736211622 -0.000011150282 -922.496659287302 0.000076924320 -922.496659586498 -0.000000299196 -922.496659643420 -0.000000056923 -922.496659705687 -0.000000062267 -922.496659708539 -0.000000002852 -922.496659708629 -0.000000000090 -922.496659708633 -0.000000000004 -922.496659709 14 9.179554217020e+02 -5.163364753812e+03 1.818949038294e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327072. IVT= 209572 IEndB= 209572 NGot= 939524096 MDV= 447103525 LenX= 447103525 LenY= 447040584 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= 31375 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500131694. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 1.52D+02 1.95D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.19D+01 2.97D-01. 147 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 3.96D-02 1.70D-02. 147 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.10D-05 2.29D-04. 60 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 4.17D-10 2.28D-06. 3 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.59D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 651 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.307 5.026 199.032 -0.940 0.765 138.025 258.404 2.915 275.290 0.464 4.664 238.615 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4014.300S 2017-06-12T09:06:29.000+02:00 -18.75624 -18.75377 -18.75324 -18.75165 -13.98277 -13.98105 -9.94274 -9.93994 -9.93866 -9.93548 -9.91852 -9.91604 -9.91487 -9.91125 -9.90861 -9.90794 -9.88695 -9.88387 -9.88245 -0.92063 -0.91844 -0.91773 -0.91626 -0.83615 -0.82464 -0.70510 -0.70391 -0.69345 -0.67015 -0.64298 -0.61017 -0.59655 -0.56901 -0.54016 -0.53018 -0.52394 -0.50732 -0.50206 -0.45682 -0.45439 -0.45091 -0.44604 -0.43023 -0.42946 -0.42470 -0.41922 -0.40883 -0.40142 -0.39510 -0.38616 -0.36993 -0.36705 -0.35763 -0.35070 -0.34806 -0.33354 -0.33121 -0.32570 -0.32208 -0.31275 -0.30685 -0.30328 -0.30036 -0.29154 -0.28789 -0.28021 -0.27735 -0.27352 -0.27161 -0.26982 -0.26846 -0.21550 -0.21289 -0.21246 -0.21089 -0.15619 -0.15412 0.03672 0.03736 0.03944 0.04218 0.07610 0.07774 0.08362 0.08481 0.08964 0.09349 0.09608 0.10651 0.11533 0.12177 0.12444 0.12974 0.13265 0.13583 0.14204 0.14958 0.15421 0.15695 0.15875 0.16198 0.16542 0.16724 0.17281 0.17529 0.17961 0.18699 0.19020 0.19132 0.19440 0.19892 0.20317 0.20919 0.21332 0.21738 0.22127 0.22464 0.23245 0.23494 0.24040 0.24204 0.24393 0.24961 0.25616 0.26066 0.27582 0.28278 0.28991 0.29509 0.30167 0.30364 0.30542 0.30997 0.31715 0.32549 0.34010 0.34568 0.35610 0.36498 0.36929 0.37800 0.38542 0.39332 0.39665 0.39951 0.40818 0.42205 0.43292 0.43362 0.44196 0.44470 0.45896 0.46051 0.46700 0.47244 0.48794 0.50115 0.51361 0.53428 0.53954 0.54896 0.56041 0.57566 0.62612 0.63875 0.65580 0.65922 0.66321 0.68449 0.74066 0.75153 0.77065 0.77417 0.77597 0.78372 0.79342 0.81473 0.84035 0.84956 0.86384 0.87374 0.88437 0.89353 0.90039 0.90913 0.91849 0.92623 0.92835 0.93831 0.95208 0.96581 0.97696 0.98453 0.99354 1.00342 1.01113 1.02064 1.02317 1.02787 1.04234 1.05779 1.06140 1.06476 1.06909 1.09464 1.09670 1.10940 1.11353 1.12440 1.12762 1.14961 1.16961 1.19709 1.20658 1.20768 1.22297 1.23038 1.25400 1.26248 1.31212 1.32723 1.36638 1.41027 1.45569 1.46156 1.56727 1.59561 1.64933 1.65496 1.65875 1.66097 22.47167 22.48318 22.50720 22.51410 22.55568 22.59135 22.59799 22.61517 22.63105 22.65716 22.66482 22.67481 22.67756 31.55521 31.56625 41.47962 41.48450 41.48701 41.48988 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.455366 -0.449157 -0.450125 -0.451484 -0.099751 -0.109512 -0.379360 -0.388682 -0.355372 -0.349170 -0.364950 -0.353469 -0.371555 -0.371042 -0.363456 -0.328084 -0.325584 -0.325936 -0.325650 0.203302 0.210935 0.221099 0.200399 0.199624 0.179052 0.200837 0.179229 0.183878 0.201405 0.218619 0.226231 0.211435 0.234531 0.209949 0.232009 0.228104 0.209978 0.203802 0.189992 0.182205 0.185033 0.183213 0.186007 0.184564 0.185485 0.344718 0.340406 0.340629 0.341036 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 O O O O N N C C C C C C C C C C C C C -0.110648 -0.108751 -0.109496 -0.110448 -0.099751 -0.109512 0.034877 0.032816 0.023303 0.030896 0.020334 0.091381 0.074411 0.070916 0.074625 0.065709 0.041653 0.043284 0.044399 0.00000 6.09215122e-01 5.46839596e-01 1.13595859e+00 1.88307483e+02 5.02626043e+00 1.99031815e+02 -9.39841480e-01 7.65162112e-01 1.38024646e+02 -3.6972 -0.0006 0.0000 0.0007 7.0369 12.6422 13.4011 21.6765 33.4004 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9314 21.5687 33.2123 36.2496 42.8683 45.0592 53.2419 58.4700 63.0800 63.9473 89.2558 101.1879 115.6360 119.3850 154.0461 165.2464 175.0631 186.1105 207.2223 228.5971 252.9332 267.3492 268.1755 276.2182 282.1070 285.6778 298.6496 313.1116 336.2044 370.3240 396.3735 439.9135 462.8635 478.5807 501.2780 528.3783 544.4719 778.6144 779.4705 782.4433 784.4430 808.2323 827.1707 851.5486 874.9732 876.6337 877.5185 964.8110 968.2831 974.5591 978.2940 1001.5510 1015.3976 1016.5869 1018.3690 1031.2960 1035.4690 1049.4313 1058.5923 1068.3730 1077.2806 1085.0241 1095.2035 1112.7848 1133.2588 1150.6710 1151.7521 1168.9035 1188.6008 1205.4260 1206.9772 1211.2079 1212.0183 1231.8289 1232.9066 1241.1889 1257.6545 1275.1010 1276.3828 1276.9951 1282.9848 1285.8772 1286.8020 1288.6933 1292.9692 1304.3977 1310.2831 1314.5239 1338.5972 1349.9111 1376.4340 1379.3831 1384.2217 1390.0916 1410.1866 1416.9354 1417.7827 1418.0214 1468.0987 1468.4743 1469.6661 1470.5572 1473.0757 1476.8108 1478.1141 1478.7281 1481.9714 1485.8118 1490.4462 1491.8221 1492.3179 2833.7073 2843.0798 2846.5659 2898.2512 2912.6852 2919.2817 2923.9246 2924.4632 2926.0173 2944.2773 2969.7894 2970.5954 2971.9006 3002.3630 3004.3280 3005.5833 3007.7188 3012.5597 3012.8155 3023.3798 3025.5330 3045.0304 3055.1896 3074.4374 3075.6078 3077.6847 3563.8519 3563.9212 3564.5304 3576.0214 5.4892 5.6600 4.7792 5.1534 4.7325 4.6494 3.4087 2.0188 2.1014 1.9474 2.3458 3.1724 2.7026 2.6527 3.3862 3.1845 2.9575 2.2829 3.5089 2.6843 1.0996 2.4399 1.6709 1.3705 1.1516 1.1367 4.0634 3.2469 3.0831 4.3002 3.3494 4.1620 3.4738 3.1528 3.3247 2.9712 3.3216 1.1023 1.1741 1.0953 1.1469 1.1792 4.0859 3.1132 1.2450 1.3180 1.2683 6.1251 6.7396 6.7370 6.4210 2.4105 2.5423 2.7028 2.5621 2.8100 2.4232 2.3719 2.5844 2.2386 2.5252 2.4263 2.2098 1.7650 1.6310 1.4561 1.4484 1.3316 1.1632 1.3035 1.2766 1.2847 1.2774 1.6486 1.8872 1.6525 1.4317 1.1137 1.1301 1.1647 1.1470 1.1774 1.1612 1.1669 1.2576 1.2899 1.3763 1.3850 1.3888 1.3448 1.3724 1.3478 1.3885 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