Gaussian 09 GINC-KIMIK2026 CBGUSER 000052086 EM64L-G09RevD.01 18-May-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 264.1940999999998 0 1 AuxInfo=1/0/N:21,16,13,7,8,20,18,19,10,5,6,9,14,15,12,17,11,4,3,2,1/E:(4,5)(10,11)/CRV:6.3,7.3,8.3,14.3,15.3,16.3,17.3,20.1/rA:47OO1NNCCCCCCC3C3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s4s9;s2s4;s11;;s1s13;s12;s13;s1s15;s12;s17;s18s19;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s13;s14;s14;s16;s16;s15;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19104.inp" -scrdir="/scratch/" chk=000052086.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 000052086 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 13 13 14 14 15 15 16 16 16 17 18 18 19 19 20 21 21 21 14 17 11 5 6 9 10 11 34 7 22 23 8 24 25 8 26 27 28 29 10 30 31 32 33 12 15 18 14 16 35 36 37 38 17 41 21 39 40 19 20 42 20 43 44 45 46 47 1.4267 1.3611 1.2283 1.4626 1.4625 1.4555 1.4375 1.39 1.0143 1.5215 1.0977 1.0943 1.5215 1.0946 1.0977 1.5256 1.0964 1.0947 1.0948 1.0964 1.5216 1.0987 1.098 1.0952 1.0958 1.4856 1.3949 1.3948 1.5221 1.5262 1.0973 1.0972 1.0978 1.0962 1.3948 1.0852 1.5202 1.0961 1.0962 1.3949 1.3948 1.0869 1.3948 1.0866 1.086 1.0946 1.0946 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 14 5 5 6 10 10 11 3 3 3 7 7 22 3 3 3 8 8 24 5 5 5 8 8 26 6 6 6 7 7 28 3 3 3 10 10 30 4 4 4 9 9 32 2 2 4 11 11 15 14 14 14 16 16 35 1 1 1 13 13 37 12 12 17 13 13 13 21 21 39 1 1 15 12 12 20 17 17 20 18 18 19 16 16 16 45 45 46 1 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 17 6 9 9 11 34 34 7 22 23 22 23 23 8 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 4 12 12 15 18 18 16 35 36 35 36 36 13 37 38 37 38 38 17 41 41 21 39 40 39 40 40 15 19 19 20 42 42 20 43 43 19 44 44 45 46 47 46 47 47 117.0721 105.0429 112.4445 112.4405 122.677 116.5453 120.6084 102.9672 111.9538 112.7463 109.5457 110.9659 108.5691 102.9214 112.2436 111.6294 111.5592 109.7889 108.6287 105.1692 110.8476 111.5116 109.7515 111.7193 107.8584 105.1501 111.5269 110.8082 111.7567 109.7549 107.8599 110.3284 109.5823 111.967 107.5044 111.2269 106.0364 111.2239 108.3508 107.1204 111.4246 110.679 107.8733 124.6289 119.2451 116.1162 120.0092 119.9898 120.001 111.668 109.2371 109.426 110.2187 110.2885 105.8287 108.8492 111.5114 109.0362 107.9011 110.0298 109.4986 119.9981 119.9319 119.9455 111.4939 109.8462 109.9202 109.2514 109.0056 107.2208 120.0194 119.9836 119.9971 120.0045 121.1067 118.8881 120.0067 120.3248 119.6685 119.9928 120.0139 119.9933 111.0153 110.2654 110.9923 108.0774 108.3042 108.0796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 17 17 17 14 14 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 11 11 11 34 34 34 10 10 34 34 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 3 3 3 30 30 30 31 31 31 2 2 4 4 11 11 18 18 11 11 15 15 16 16 16 35 35 35 36 36 36 14 14 14 35 35 35 36 36 36 12 12 41 41 13 13 13 39 39 39 40 40 40 1 1 15 15 12 12 42 42 17 17 43 43 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 14 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 18 18 18 18 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 13 37 38 15 19 7 22 23 7 22 23 8 24 25 8 24 25 10 30 31 10 30 31 9 32 33 9 32 33 2 12 2 12 8 26 27 8 26 27 8 26 27 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 4 32 33 4 32 33 4 32 33 15 18 15 18 17 41 17 41 20 42 20 42 1 37 38 1 37 38 1 37 38 21 39 40 21 39 40 21 39 40 1 19 1 19 45 46 47 45 46 47 45 46 47 20 43 20 43 19 44 19 44 18 44 18 44 150.8185 31.8935 -89.1388 30.0032 -150.0012 42.1349 -75.4442 161.7835 164.7286 47.1495 -75.6227 -42.2709 -162.347 75.4156 -164.8673 75.0566 -47.1808 78.7728 -163.0474 -45.683 -162.9056 -44.7259 72.6386 89.9944 -32.8029 -148.9402 -85.2982 151.9045 35.7673 0.0047 -178.8421 175.1114 -3.7354 -24.8746 93.6747 -146.1389 94.3904 -147.0603 -26.8738 -145.7474 -27.1981 92.9883 25.234 146.5401 -93.288 145.7809 -92.9131 27.2588 -93.743 27.563 147.7349 -0.2206 -121.3763 119.0073 -119.504 119.3403 -0.2761 120.9076 -0.248 -119.8645 -179.5813 -58.5705 61.463 60.9717 -178.0175 -57.984 -54.7019 66.3089 -173.6576 154.0806 -25.9305 -27.007 152.982 179.9632 -4.0945 -0.0258 175.9165 -179.9653 -0.2728 0.0236 179.7161 -179.3499 -58.1886 61.2246 -57.1741 63.9872 -176.5996 58.2554 179.4167 -61.1701 178.2383 -60.5056 57.2421 56.6282 177.8842 -64.3681 -59.8626 61.3935 179.1412 -179.9876 0.0169 4.0707 -175.9249 -60.3461 179.9055 60.1692 178.0523 58.3038 -61.4324 61.1826 -58.5659 -178.3022 179.9987 0.0294 -0.0058 -179.975 -0.0125 179.9142 -179.7118 0.2149 0.0036 -179.9232 179.9731 0.0463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 282 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 47 47 47 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= 15931 NPrTT= 79920 LenC2= 12583 LenP2D= 38391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.16D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00110 0.00142 0.00389 0.00428 0.00472 0.00538 0.00621 0.00937 0.01016 0.01529 0.01798 0.01866 0.01910 0.02059 0.02148 0.02158 0.02159 0.02170 0.02174 0.02202 0.02236 0.02398 0.02566 0.03560 0.03628 0.03647 0.04401 0.04554 0.04602 0.04797 0.04913 0.04944 0.05177 0.05208 0.05403 0.05514 0.05547 0.05566 0.05625 0.05672 0.05754 0.06005 0.06267 0.06368 0.07058 0.07266 0.08193 0.08298 0.08336 0.08515 0.09215 0.09464 0.09562 0.09722 0.10974 0.11520 0.12126 0.12185 0.12733 0.12980 0.13541 0.14675 0.15397 0.15957 0.15993 0.16001 0.16005 0.16009 0.16067 0.16136 0.19839 0.20589 0.20872 0.21757 0.21929 0.22026 0.22154 0.22265 0.22808 0.23106 0.23664 0.24589 0.25061 0.25311 0.28142 0.28458 0.28963 0.29290 0.29790 0.29964 0.30129 0.30384 0.31102 0.33684 0.33910 0.33936 0.33960 0.33982 0.34006 0.34049 0.34079 0.34099 0.34110 0.34117 0.34144 0.34179 0.34229 0.34255 0.34278 0.34287 0.34300 0.34324 0.34370 0.34714 0.34854 0.35033 0.35178 0.35226 0.35282 0.35909 0.36907 0.37144 0.38531 0.40768 0.42778 0.42830 0.45422 0.46479 0.46635 0.47365 0.47683 0.48697 0.52682 0.89197 RFO step: Lambda=-1.25624398D-08. 1 2 0.00096088 0.00000092 0.00000077 0.00000012 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 D121 D122 D123 D124 2.78775 2.65056 2.40421 2.81920 2.80879 2.78512 2.77863 2.62596 1.92891 2.94535 2.11461 2.08631 2.91697 2.08829 2.11833 2.95761 2.08462 2.08633 2.08607 2.08556 2.92575 2.09384 2.11586 2.08401 2.08884 2.85223 2.68619 2.67220 2.89105 2.92296 2.09160 2.09151 2.09983 2.09903 2.67611 2.06866 2.91717 2.09607 2.09631 2.67984 2.67076 2.06723 2.66081 2.06789 2.06980 2.09025 2.08831 2.09000 2.06301 1.83659 2.00833 1.99703 2.12495 2.06933 2.07752 1.82748 1.93627 1.93369 1.92720 1.96411 1.87608 1.79560 1.93096 1.95230 1.97723 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0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00046 -0.00048 -0.00047 0.00019 0.00024 0.00026 0.00030 0.00025 0.00013 0.00017 0.00012 -0.00014 -0.00016 -0.00012 -0.00007 -0.00009 -0.00006 -0.00025 -0.00027 -0.00029 -0.00037 -0.00040 -0.00041 0.00003 0.00005 0.00003 0.00031 0.00033 0.00031 0.00023 0.00028 -0.00005 0.00001 -0.00028 -0.00035 -0.00042 -0.00031 -0.00038 -0.00045 -0.00031 -0.00038 -0.00045 -0.00004 0.00004 0.00002 0.00000 0.00008 0.00006 0.00001 0.00009 0.00007 0.00020 0.00017 0.00013 0.00025 0.00022 0.00018 0.00026 0.00023 0.00019 -0.00011 -0.00015 -0.00010 -0.00008 -0.00011 -0.00006 -0.00006 -0.00010 -0.00005 -0.00027 -0.00029 -0.00032 -0.00035 -0.00007 -0.00003 -0.00005 0.00000 0.00005 0.00007 0.00003 0.00005 -0.00087 -0.00088 -0.00081 -0.00084 -0.00084 -0.00077 -0.00086 -0.00086 -0.00079 -0.00084 -0.00084 -0.00083 -0.00089 -0.00089 -0.00088 -0.00087 -0.00087 -0.00086 0.00008 0.00003 0.00004 -0.00001 -0.00039 -0.00040 -0.00040 -0.00038 -0.00039 -0.00039 -0.00038 -0.00039 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0.00003 0.00004 0.00001 -0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00054 -0.00055 -0.00054 0.00020 0.00023 -0.00008 -0.00006 -0.00007 -0.00012 -0.00011 -0.00012 -0.00011 -0.00012 -0.00010 -0.00010 -0.00011 -0.00010 -0.00031 -0.00033 -0.00036 -0.00034 -0.00035 -0.00038 0.00025 0.00025 0.00025 0.00057 0.00057 0.00057 0.00027 0.00029 -0.00005 -0.00003 0.00023 0.00021 0.00013 0.00022 0.00020 0.00012 0.00019 0.00017 0.00010 0.00024 0.00034 0.00033 0.00028 0.00037 0.00036 0.00028 0.00038 0.00037 -0.00029 -0.00034 -0.00040 -0.00029 -0.00034 -0.00040 -0.00025 -0.00031 -0.00037 -0.00013 -0.00016 -0.00012 -0.00011 -0.00014 -0.00010 -0.00008 -0.00011 -0.00006 -0.00027 -0.00030 -0.00029 -0.00032 -0.00008 -0.00005 -0.00006 -0.00002 0.00005 0.00006 0.00002 0.00004 -0.00094 -0.00095 -0.00089 -0.00090 -0.00092 -0.00085 -0.00092 -0.00093 -0.00086 -0.00092 -0.00093 -0.00091 -0.00097 -0.00097 -0.00096 -0.00095 -0.00096 -0.00094 0.00008 0.00005 0.00005 0.00001 -0.00036 -0.00037 -0.00037 -0.00034 -0.00035 -0.00035 -0.00034 -0.00034 -0.00034 -0.00004 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00004 -0.00001 2.78781 2.65058 2.40421 2.81919 2.80877 2.78511 2.77863 2.62598 1.92892 2.94536 2.11461 2.08633 2.91692 2.08830 2.11835 2.95762 2.08464 2.08634 2.08608 2.08556 2.92575 2.09385 2.11589 2.08401 2.08885 2.85222 2.68620 2.67220 2.89104 2.92297 2.09160 2.09152 2.09983 2.09903 2.67612 2.06867 2.91718 2.09606 2.09631 2.67985 2.67077 2.06723 2.66081 2.06789 2.06980 2.09026 2.08832 2.09001 2.06299 1.83659 2.00835 1.99699 2.12496 2.06934 2.07746 1.82749 1.93627 1.93372 1.92719 1.96410 1.87608 1.79556 1.93101 1.95227 1.97724 1.92393 1.88437 1.83382 1.94604 1.92813 1.93431 1.94740 1.87532 1.81452 1.95718 1.91386 1.96674 1.92339 1.88757 1.94316 1.88631 1.96208 1.90316 1.89160 1.87568 1.96175 1.86452 1.91624 1.91777 1.90478 1.89760 2.12619 2.13040 2.02657 2.13404 2.05238 2.09657 1.95802 1.90074 1.89997 1.91889 1.91847 1.86526 1.86876 1.91270 1.91305 1.93664 1.93633 1.89623 2.08690 2.09549 2.09919 1.96041 1.91174 1.91212 1.90932 1.90982 1.85759 2.17333 2.01085 2.09895 2.08970 2.06894 2.12450 2.08838 2.06954 2.12516 2.10560 2.09315 2.08443 1.93724 1.94375 1.93681 1.88242 1.87885 1.88217 -3.13390 1.04736 -1.03214 -0.00838 3.12271 0.61952 -1.45954 2.74128 2.83427 0.75521 -1.32716 -0.76426 -2.88129 1.30030 -2.98593 1.18022 -0.92137 1.20790 -2.98555 -0.91836 -2.94486 -0.85513 1.21206 1.61320 -0.49154 -2.54630 -1.36488 2.81357 0.75881 -0.01037 3.13844 2.96697 -0.16740 -0.22921 1.86729 -2.33180 1.85596 -2.33073 -0.24663 -2.33088 -0.23437 1.84973 0.59515 2.72481 -1.46119 2.68038 -1.47315 0.62404 -1.48920 0.64046 2.73765 -0.22208 -2.34539 1.82766 -2.32634 1.83353 -0.27660 1.86772 -0.25559 -2.36572 3.08246 -1.12696 0.95226 1.00275 3.07651 -1.12746 -1.03406 1.03971 3.11893 2.67091 -0.44947 -0.47793 2.68488 -3.13360 -0.05251 -0.01374 3.06734 -3.13998 0.01100 0.02235 -3.10986 -3.14151 -1.05491 1.05482 -1.01323 1.07337 -3.10009 1.01446 3.10107 -1.07239 -3.13803 -1.01263 1.01885 1.02727 -3.13052 -1.09904 -1.02141 1.10398 3.13547 3.12453 -0.00607 0.04357 -3.08702 -1.04294 -3.14058 1.04557 3.11347 1.01583 -1.08120 1.08467 -1.01296 -3.11000 -3.11442 0.01123 0.01716 -3.14038 -0.01121 3.13295 3.12069 -0.01833 -0.00851 3.13052 -3.13363 0.00539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.006062 0.000961 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.937961e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 13 13 14 14 15 15 16 16 16 17 18 18 19 19 20 21 21 21 14 17 11 5 6 9 10 11 34 7 22 23 8 24 25 8 26 27 28 29 10 30 31 32 33 12 15 18 14 16 35 36 37 38 17 41 21 39 40 19 20 42 20 43 44 45 46 47 1.4752 1.4026 1.2723 1.4919 1.4863 1.4738 1.4704 1.3896 1.0207 1.5586 1.119 1.104 1.5436 1.1051 1.121 1.5651 1.1031 1.104 1.1039 1.1036 1.5482 1.108 1.1197 1.1028 1.1054 1.5093 1.4215 1.4141 1.5299 1.5468 1.1068 1.1068 1.1112 1.1108 1.4161 1.0947 1.5437 1.1092 1.1093 1.4181 1.4133 1.0939 1.408 1.0943 1.0953 1.1061 1.1051 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 5 5 6 10 10 11 3 3 3 7 7 22 3 3 3 8 8 24 5 5 5 8 8 26 6 6 6 7 7 28 3 3 3 10 10 30 4 4 4 9 9 32 2 2 4 11 11 15 14 14 14 16 16 35 1 1 1 13 13 37 12 12 17 13 13 13 21 21 39 1 1 15 12 12 20 17 17 20 18 18 19 16 16 16 45 45 46 1 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 17 6 9 9 11 34 34 7 22 23 22 23 23 8 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 4 12 12 15 18 18 16 35 36 35 36 36 13 37 38 37 38 38 17 41 41 21 39 40 39 40 40 15 19 19 20 42 42 20 43 43 19 44 44 45 46 47 46 47 47 118.2015 105.2289 115.0687 114.4214 121.7506 118.5638 119.0333 104.7068 110.9401 110.7922 110.4205 112.5353 107.4916 102.8805 110.636 111.8585 113.2872 110.2306 107.9677 105.0714 111.4985 110.4737 110.8286 111.5724 107.4519 103.9663 112.137 109.6601 112.6809 110.2038 108.1485 111.3297 108.0799 112.4189 109.0448 108.3816 107.4685 112.4043 106.8294 109.7916 109.8776 109.1341 108.7249 121.8206 122.0605 116.1176 122.2747 117.5909 120.1232 112.1833 108.904 108.8625 109.9445 109.9217 106.8718 107.0753 109.5892 109.6119 110.9594 110.9411 108.6452 119.5717 120.0649 120.2719 112.3244 109.5351 109.5541 109.3952 109.4255 106.4324 124.5217 115.2147 120.2609 119.732 118.5399 121.7259 119.6552 118.5758 121.7625 120.6422 119.9286 119.4291 110.996 111.3684 110.9715 107.8542 107.6499 107.8402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 17 17 17 14 14 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 11 11 11 34 34 34 10 10 34 34 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 3 3 3 30 30 30 31 31 31 2 2 4 4 11 11 18 18 11 11 15 15 16 16 16 35 35 35 36 36 36 14 14 14 35 35 35 36 36 36 12 12 41 41 13 13 13 39 39 39 40 40 40 1 1 15 15 12 12 42 42 17 17 43 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 14 14 14 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 18 18 18 18 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 13 37 38 15 19 7 22 23 7 22 23 8 24 25 8 24 25 10 30 31 10 30 31 9 32 33 9 32 33 2 12 2 12 8 26 27 8 26 27 8 26 27 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 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58.9134 -179.31 -62.9152 -58.4683 63.3084 179.7032 179.0177 -0.3503 2.4939 -176.8741 -59.7353 -179.9207 59.9281 178.4084 58.223 -61.9282 62.1665 -58.0189 -178.1701 -178.4409 0.6447 0.9836 -179.9308 -0.6434 179.5057 178.8022 -1.0486 -0.4862 179.3655 -179.5417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1940999999998 AuxInfo=1/0/N:21,16,13,7,8,20,18,19,10,5,6,9,14,15,12,17,11,4,3,2,1/E:(4,5)(10,11)/CRV:6.3,7.3,8.3,14.3,15.3,16.3,17.3,20.1/rA:47OO1NNCCCCCCC3C3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s4s9;s2s4;s11;;s1s13;s12;s13;s1s15;s12;s17;s18s19;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s13;s14;s14;s16;s16;s15;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.920680 0.000000 8.661179 4.587564 0.000000 5.066550 2.319715 3.715683 0.000000 9.416823 4.515584 1.462640 4.356358 0.000000 9.573005 5.736446 1.462548 4.849588 2.321373 0.000000 10.837497 6.028590 2.335200 5.785617 1.521541 2.419864 0.000000 10.926416 6.676364 2.334384 6.037404 2.420174 1.521536 1.525573 0.000000 7.303939 3.527846 1.455477 2.442385 2.425543 2.425409 3.664003 3.663699 0.000000 6.435147 2.871000 2.443822 1.437517 3.094573 3.743492 4.458102 4.773042 1.521561 0.000000 4.881936 1.228296 4.569807 1.389966 4.874411 5.691725 6.385678 6.815547 3.298669 2.481132 0.000000 3.658644 2.344894 5.915990 2.440656 6.320631 6.929854 7.823433 8.155475 4.549463 3.797793 1.485564 0.000000 2.399058 7.743441 9.479174 6.298671 10.494782 10.217925 11.774149 11.611953 8.223293 7.477801 6.569761 5.601760 0.000000 1.426749 6.248180 8.221799 4.868873 9.145511 9.067668 10.477434 10.431901 6.938797 6.101672 5.082521 4.153304 1.522063 0.000000 2.386957 3.561288 6.531929 2.853534 7.144155 7.536340 8.607316 8.823963 5.165247 4.274859 2.495051 1.394863 4.258141 2.783803 0.000000 3.761583 8.441437 9.444640 6.668391 10.593189 10.079948 11.749192 11.447234 8.315846 7.650117 7.224084 6.496025 1.526177 2.522157 5.183726 0.000000 1.361070 4.732030 7.866377 4.228989 8.497140 8.799263 9.961291 10.131894 6.469687 5.656791 3.776296 2.415907 3.610138 2.378170 1.394813 4.843072 0.000000 4.150735 2.832580 6.822614 3.676057 7.072907 7.738471 8.571473 8.941925 5.467625 4.929280 2.494780 1.394830 6.287278 4.965568 2.415957 7.356053 2.789665 0.000000 2.386608 4.991648 8.568992 5.043856 9.070592 9.449132 10.558867 10.774946 7.145131 6.470955 4.275159 2.789595 4.602582 3.614283 2.415931 5.947183 1.394906 2.415813 0.000000 3.658450 4.211075 8.109430 4.822432 8.437370 8.973052 9.930382 10.234848 6.713635 6.166322 3.776181 2.415975 5.867907 4.750156 2.789794 7.120203 2.416043 1.394835 1.394807 0.000000 4.916724 9.917415 10.842514 8.163757 12.034214 11.392461 13.152023 12.769502 9.732670 9.133886 8.701100 7.906705 2.518011 3.872749 6.595627 1.520195 6.089158 8.666441 7.047667 8.287602 0.000000 9.402175 4.172825 2.131845 4.451971 1.097703 2.717164 2.153508 2.950620 2.623344 3.434489 4.698624 6.089541 10.639497 9.267142 7.074399 10.859910 8.372339 6.645970 8.785262 8.013642 12.300278 0.000000 9.246061 4.231485 2.138821 4.227761 1.094308 3.294420 2.168901 3.323583 2.848602 2.954133 4.674027 6.158787 10.422026 9.022749 6.962601 10.572073 8.339194 6.960489 8.947568 8.337473 12.048645 1.779752 0.000000 9.515422 6.340231 2.132864 5.087531 3.292524 1.094564 3.328300 2.176488 2.837286 4.072928 6.097033 7.225632 9.903483 8.867332 7.654351 9.618367 8.869279 8.118498 9.610534 9.272882 10.861089 3.770591 4.156686 0.000000 9.577019 5.629659 2.127770 4.997423 2.712648 1.097663 2.947267 2.156572 2.618124 4.103799 5.649186 6.801785 10.322734 9.175318 7.521598 10.282136 8.718119 7.442442 9.226534 8.649976 11.576374 2.656107 3.768533 1.780593 0.000000 11.206687 6.525913 2.878547 6.177780 2.169015 3.158454 1.096420 2.158711 4.254351 4.772913 6.856721 8.320717 12.082723 10.790384 9.017638 11.996351 10.399119 9.163864 11.085233 10.526218 13.402643 3.015430 2.353021 3.875616 3.889033 0.000000 11.561731 6.423539 3.247692 6.516248 2.176017 3.185405 1.094718 2.182163 4.433501 5.266809 6.940758 8.369551 12.621682 11.294981 9.272380 12.669301 10.605454 8.979024 11.092665 10.349989 14.080842 2.339416 2.747174 4.157760 3.415638 1.771075 0.000000 11.692117 7.342417 3.248905 6.859851 3.189341 2.176244 2.182667 1.094771 4.435968 5.676030 7.543938 8.844902 12.391995 11.232883 9.582173 12.240862 10.853278 9.519815 11.409894 10.798313 13.533071 3.423953 4.155756 2.754376 2.346358 2.902698 2.336483 0.000000 11.329725 7.400553 2.873879 6.521760 3.155147 2.168533 2.158771 1.096441 4.250121 5.201636 7.442475 8.777781 11.842437 10.719921 9.319288 11.549601 10.636905 9.672030 11.385980 10.947333 12.836453 3.889392 3.865617 2.362816 3.019604 2.266698 2.905198 1.771153 0.000000 7.035817 4.202849 2.097016 2.675691 3.354204 2.566022 4.378321 4.012477 1.098695 2.127892 3.699623 4.703258 7.689660 6.526282 5.108284 7.661517 6.322356 5.659288 7.062413 6.775412 9.016863 3.566162 3.870968 2.560201 2.710908 4.965355 5.192807 4.721348 4.478472 0.000000 7.367207 3.101046 2.125943 2.685031 2.611472 2.814418 3.913243 4.005384 1.097999 2.174977 3.091786 4.292447 8.498408 7.185828 5.145847 8.745364 6.384644 4.965588 6.855226 6.240330 10.153807 2.327676 3.118567 3.410196 2.578807 4.684377 4.451110 4.578445 4.795581 1.754779 0.000000 6.948982 2.568906 2.709722 2.063330 2.818398 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0.24929 0.52123 0.27537 0.51847 0.25160 0.51512 0.22399 0.51787 0.25578 0.50129 0.19535 0.51548 0.27431 0.51589 0.26737 0.51938 0.28104 0.52205 0.27013 0.51891 0.28159 0.51908 0.28674 0.52228 0.23078 0.51489 0.21281 0.51561 0.22796 0.51972 0.24328 0.51515 0.27004 0.51565 0.26434 0.51492 0.27003 0.9582 4.1241 1.5952 4.5245 -120.6013 -128.3561 -127.2548 1.3207 -1.8115 -5.7749 4.8027 -2.9520 -1.8507 1.3207 -1.8115 -5.7749 -46.6963 -44.4765 -10.3729 43.3547 3.3505 22.2018 0.2000 -12.3752 23.7901 -14.6693 -12314.4773 -3173.4787 -454.3665 -48.5239 -31.6885 -220.1609 -93.0035 7.1188 -0.1124 -2609.7464 -2148.9989 -610.6232 -42.8834 10.8419 -37.9138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:21,16,13,7,8,20,18,19,10,5,6,9,14,15,12,17,11,4,3,2,1/E:(4,5)(10,11)/CRV:6.3,7.3,8.3,14.3,15.3,16.3,17.3,20.1/rA:47OO1NNCCCCCCC3C3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s4s9;s2s4;s11;;s1s13;s12;s13;s1s15;s12;s17;s18s19;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s13;s14;s14;s16;s16;s15;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.135262 0.000000 8.992882 4.653078 0.000000 5.303174 2.326783 3.801771 0.000000 9.764184 4.647265 1.491857 4.461262 0.000000 9.978525 5.806459 1.486347 4.983113 2.366388 0.000000 11.235958 6.183759 2.415687 5.942669 1.558614 2.449157 0.000000 11.308137 6.814521 2.369556 6.167153 2.479398 1.543592 1.565101 0.000000 7.624726 3.554651 1.473823 2.508869 2.502203 2.488529 3.768528 3.742649 0.000000 6.716751 2.839238 2.495831 1.470385 3.106041 3.843175 4.552882 4.852728 1.548242 0.000000 5.060053 1.272252 4.677684 1.389599 5.041496 5.825889 6.585375 6.988775 3.373629 2.498685 0.000000 3.768802 2.436249 6.048707 2.460825 6.523786 7.102085 8.055499 8.361839 4.657397 3.845159 1.509334 0.000000 2.417052 8.005988 10.123016 6.698526 11.024488 11.098668 12.401808 12.357801 8.899551 7.924867 6.845819 5.819549 0.000000 1.475211 6.482669 8.727010 5.204301 9.580211 9.741366 10.990757 11.005773 7.468917 6.475624 5.316146 4.325920 1.529876 0.000000 2.494821 3.685454 6.707301 2.938143 7.358473 7.769768 8.863347 9.054146 5.328910 4.389850 2.567090 1.421473 4.406421 2.905395 0.000000 3.816678 8.763415 10.311742 7.187325 11.264703 11.280681 12.551597 12.449810 9.229430 8.228338 7.581920 6.785568 1.546763 2.553416 5.373207 0.000000 1.402617 4.859773 8.065857 4.334164 8.739182 9.061520 10.242500 10.393016 6.657126 5.794946 3.853865 2.452125 3.738451 2.469665 1.416139 5.008368 0.000000 4.229251 2.891716 6.951048 3.693350 7.297434 7.897148 8.811509 9.165170 5.565292 4.961513 2.500938 1.414065 6.539262 5.153646 2.457174 7.698481 2.830082 0.000000 2.381828 5.106298 8.759012 5.134811 9.329481 9.690353 10.844814 11.044401 7.316337 6.588656 4.340734 2.832325 4.786991 3.739351 2.457752 6.194004 1.418111 2.451224 0.000000 3.683537 4.290903 8.263235 4.871133 8.684019 9.163870 10.193431 10.483534 6.841076 6.233024 3.807589 2.445262 6.099010 4.910915 2.828501 7.437282 2.443258 1.413306 1.408037 0.000000 4.983512 10.277230 11.808589 8.726994 12.785440 12.742424 14.049717 13.908031 10.741381 9.762837 9.100319 8.240183 2.566994 3.929402 6.819780 1.543702 6.293085 9.065920 7.345770 8.665786 0.000000 9.701635 4.171577 2.161263 4.483770 1.119002 2.832752 2.213255 3.134551 2.678500 3.347704 4.773588 6.230344 11.176175 9.687439 7.237606 11.563686 8.568798 6.810212 8.997284 8.208873 13.100124 0.000000 9.549703 4.458141 2.147991 4.318632 1.104030 3.319718 2.228706 3.339706 2.910948 2.936088 4.879875 6.383243 10.736844 9.304660 7.158424 10.929761 8.561908 7.233179 9.214408 8.621280 12.448024 1.792678 0.000000 9.845979 6.339789 2.142002 5.157676 3.340795 1.105077 3.414555 2.225445 2.826640 4.155489 6.147456 7.296777 10.804038 9.524369 7.800141 10.909037 9.039785 8.162949 9.743974 9.345792 12.322205 3.868524 4.173584 0.000000 10.082588 5.700638 2.169442 5.191905 2.761176 1.120974 2.912898 2.199080 2.740413 4.232587 5.824451 7.042225 11.393271 10.003044 7.845090 11.710833 9.076434 7.657339 9.553116 8.908533 13.181190 2.780094 3.825093 1.800568 0.000000 11.699679 6.758122 3.079567 6.439679 2.215036 3.294344 1.103131 2.212294 4.464784 4.988599 7.144346 8.633157 12.728838 11.352321 9.361551 12.774140 10.765905 9.471982 11.448930 10.857731 14.253322 3.028947 2.397998 4.110810 3.934781 0.000000 11.896062 6.509778 3.257232 6.608289 2.202714 3.113048 1.104037 2.222403 4.454781 5.295017 7.073949 8.538922 13.202610 11.756986 9.470266 13.436163 10.824280 9.149891 11.309905 10.542249 14.949501 2.349280 2.880482 4.142946 3.219720 1.779411 0.000000 12.169904 7.590472 3.332017 7.073945 3.344695 2.210309 2.236189 1.103900 4.590071 5.821803 7.821140 9.166134 13.278356 11.924375 9.915825 13.404402 11.223163 9.873706 11.801524 11.179890 14.855365 3.762421 4.273451 2.759936 2.436392 2.885371 2.410803 0.000000 11.539795 7.419987 2.810102 6.502570 3.108159 2.178754 2.204683 1.103632 4.208607 5.152575 7.474060 8.828471 12.385545 11.099149 9.379476 12.339974 10.728129 9.751666 11.495140 11.047567 13.759121 3.975853 3.729171 2.434885 3.081904 2.355745 3.029383 1.787611 0.000000 7.372763 4.233236 2.100818 2.741386 3.427680 2.642974 4.475438 4.076305 1.108013 2.178139 3.765820 4.803872 8.516048 7.155434 5.272444 8.802578 6.517751 5.754783 7.239740 6.904832 10.275090 3.673487 3.899687 2.532080 2.908372 5.170828 5.210155 4.853267 4.412701 0.000000 7.689492 3.104216 2.164367 2.749505 2.759358 2.871812 4.046587 4.135894 1.119665 2.178076 3.163229 4.413622 9.220116 7.747396 5.325945 9.717772 6.584797 5.068749 7.034785 6.373653 11.234930 2.458559 3.292997 3.369592 2.674227 4.895346 4.481066 4.810996 4.823503 1.796150 0.000000 7.191421 2.452378 2.790211 2.077784 2.827480 4.223419 4.349678 4.998813 2.185025 1.102812 2.581964 4.054453 8.508822 7.036090 4.785117 8.858976 6.186165 5.034484 6.871049 6.377538 10.398115 2.933522 2.394807 4.766452 4.552573 4.713923 4.974082 5.957642 5.380453 3.092020 2.504008 0.000000 6.915331 3.810345 2.701670 2.117672 3.433147 4.042042 4.695634 4.902607 2.177338 1.105367 3.338984 4.533692 7.796926 6.436967 4.787539 7.892747 6.179026 5.780762 7.145323 6.969349 9.400444 3.974103 3.116491 4.194699 4.677558 4.932944 5.590070 5.950034 4.961421 2.532090 3.092291 1.794630 0.000000 4.729578 3.224505 4.276347 1.020733 5.170624 5.321481 6.569407 6.591142 2.970563 2.153874 2.085579 2.597582 5.950101 4.500800 2.616074 6.391513 3.934147 3.910424 4.898681 4.881873 7.918165 5.288368 5.089869 5.284903 5.575900 7.058615 7.305303 7.490791 6.828902 2.814352 3.337406 2.982845 2.443980 0.000000 2.628720 8.465926 10.516868 7.150675 11.495272 11.385154 12.856459 12.713143 9.247492 8.419050 7.280616 6.169689 1.106827 2.159350 4.797366 2.187579 3.968469 6.765306 4.842703 6.194196 2.809086 11.608749 11.301945 11.029871 11.614086 13.252832 13.639455 13.582349 12.767991 8.768597 9.512125 9.074239 8.352221 6.342517 0.000000 2.629520 8.344752 10.841671 7.281851 11.644864 11.885873 13.065880 13.124241 9.603633 8.541401 7.266445 6.157141 1.106781 2.158779 4.793125 2.187252 3.964346 6.741700 4.831219 6.172224 2.805201 11.748912 11.295641 11.661213 12.159481 13.375623 13.834952 14.060223 13.183507 9.310703 9.870137 9.017708 8.457298 6.634660 1.777950 0.000000 2.123714 6.286150 8.015284 4.707751 8.988767 8.937632 10.341548 10.231573 6.774438 5.917781 5.045121 4.219734 2.188934 1.111185 2.856384 2.822467 2.763074 5.183675 4.085920 5.120464 4.256923 9.147760 8.798925 8.637324 9.217997 10.730364 11.138974 11.127288 10.295259 6.341012 7.115233 6.616972 5.836109 3.865180 2.522612 3.093148 0.000000 2.123681 6.120779 8.445429 4.909676 9.184361 9.578661 10.606922 10.747858 7.262121 6.095468 5.025792 4.201888 2.188381 1.110759 2.850068 2.822807 2.756647 5.152430 4.071077 5.092795 4.254260 9.329600 8.793033 9.443873 9.908133 10.886365 11.383224 11.716529 10.816269 7.084246 7.595860 6.540261 5.990403 4.336680 3.092994 2.520421 1.804914 0.000000 4.128003 8.519982 10.076050 6.985982 10.935570 11.140522 12.219746 12.221280 9.067404 7.937838 7.398900 6.728843 2.184068 2.784806 5.361496 1.109190 5.177947 7.725117 6.427755 7.588748 2.179573 11.275775 10.503162 10.834856 11.633740 12.362503 13.116299 13.219496 12.080613 8.745623 9.607126 8.479661 7.531655 6.281641 3.101341 2.542499 3.152255 2.596526 0.000000 4.129984 8.644185 9.732330 6.855363 10.782623 10.611277 12.002105 11.785323 8.695855 7.812487 7.418430 6.745264 2.184408 2.788795 5.370083 1.109317 5.184599 7.750005 6.439188 7.609982 2.180059 11.136015 10.516324 10.158853 11.068955 12.236043 12.916414 12.716633 11.632352 8.172685 9.245255 8.545975 7.420060 5.978654 2.540594 3.101403 2.600183 3.159126 1.776804 0.000000 2.771225 3.992274 6.363881 2.673731 7.094045 7.477747 8.557038 8.707351 5.078769 4.007109 2.795836 2.185876 4.103011 2.583219 1.094690 4.789429 2.183290 3.447422 3.450099 3.922017 6.304543 7.139887 6.826198 7.440423 7.705671 8.962823 9.265748 9.630060 8.913023 4.972795 5.305420 4.503011 4.165000 2.166016 4.634527 4.616849 2.361206 2.327907 4.666629 4.689616 0.000000 5.322832 2.568874 6.773881 3.971872 6.949731 7.669112 8.428873 8.872270 5.470148 5.020715 2.662579 2.162032 7.624365 6.220280 3.438040 8.755161 3.923588 1.093931 3.451193 2.195478 10.141249 6.321030 6.937769 8.056877 7.321218 9.135717 8.645607 9.513698 9.556078 5.800980 4.797999 4.936186 5.965068 4.401394 7.854354 7.821686 6.207935 6.166086 8.745254 8.778930 4.336489 0.000000 2.557701 6.181028 9.822816 6.200993 10.417720 10.722744 11.928315 12.098401 8.372588 7.661867 5.434964 3.926352 4.766198 4.030642 3.438095 6.273088 2.166338 3.452613 1.094282 2.191384 7.243464 10.079310 10.307514 10.737749 10.568841 12.537728 12.390605 12.842885 12.541890 8.245725 8.087816 7.960134 8.186295 5.904588 4.674333 4.663769 4.511447 4.498773 6.612700 6.621970 4.339322 4.372759 0.000000 4.548317 4.960860 9.036644 5.822135 9.381479 9.873717 10.867423 11.184882 7.633836 7.125166 4.677703 3.438186 6.952959 5.870361 3.923783 8.355255 3.433803 2.177551 2.167429 1.095290 9.508396 8.806926 9.360736 10.098314 9.520366 11.575143 11.128069 11.819880 11.816283 7.727939 7.051362 7.203705 7.927015 5.893239 6.969455 6.942904 6.123344 6.091711 8.544977 8.569527 5.017171 2.535145 2.522348 0.000000 5.134431 10.681807 12.179864 9.116251 13.226812 13.024152 14.483836 14.254206 11.066262 10.202408 9.473457 8.535619 2.830702 4.253411 7.122022 2.197752 6.478428 9.277730 7.430434 8.781871 1.106115 13.507520 12.970772 12.549880 13.406881 14.751911 15.369861 15.157832 14.130419 10.518964 11.514061 10.900872 9.895866 8.253648 2.620828 3.164006 4.474517 4.817365 3.106385 2.546243 6.701823 10.362975 7.231541 9.570111 0.000000 5.932461 10.890478 12.083028 9.216309 13.078972 13.002015 14.275156 14.099159 11.113029 10.133935 9.713058 8.977340 3.531568 4.748368 7.569544 2.201678 7.184751 9.898590 8.311900 9.596141 1.105089 13.478700 12.716820 12.540222 13.518653 14.411295 15.219052 15.059115 13.864782 10.629771 11.696249 10.785590 9.660622 8.399195 3.824276 3.821995 4.948452 4.947029 2.525374 2.524615 6.938053 10.956503 8.275211 10.478536 1.787246 0.000000 5.134159 10.580703 12.456100 9.214545 13.350947 13.459494 14.663926 14.616782 11.360817 10.297966 9.457739 8.522761 2.831790 4.251289 7.115739 2.197343 6.474053 9.257511 7.421953 8.764621 1.105982 13.622354 12.958499 13.104247 13.877910 14.855626 15.537521 15.582540 14.501546 10.971059 11.807161 10.847525 9.978664 8.475953 3.171851 2.617888 4.817938 4.466821 2.543727 3.106402 6.685378 10.334899 7.225023 9.549536 1.785643 1.786980 0.000000 0.4276061 0.0943325 0.0801139 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= 248 248 249 249 249 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 15931 NPrTT= 79920 LenC2= 12233 LenP2D= 37227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.18D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 246 246 246 246 246 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -921.649677196817 -921.801496560691 -0.151819363874 -921.914762314927 -0.113265754236 -920.944908568737 0.969853746191 -922.013357890746 -1.068449322009 -922.095403490395 -0.082045599649 -922.107331959619 -0.011928469224 -922.107774935224 -0.000442975605 -922.107876245133 -0.000101309909 -922.107879223385 -0.000002978252 -922.107778940938 0.000100282447 -922.107778124534 0.000000816404 -922.107779412566 -0.000001288031 -922.107779443242 -0.000000030676 -922.107779505343 -0.000000062101 -922.107779508708 -0.000000003365 -922.107779508818 -0.000000000110 -922.107779508816 0.000000000001 -922.107779509 18 9.189758914510e+02 -5.342293762465e+03 1.903908255261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.77002420e-01 1.62256279e+00 6.27584618e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032534817 -0.008838153 0.004988395 -0.050089985 -0.036287773 -0.011069384 0.013144901 0.003155245 0.000106094 0.013843710 -0.009784651 -0.000172395 -0.007549890 -0.000877811 -0.011663883 -0.004915986 0.009438686 0.000215037 -0.014411308 -0.005520432 -0.010422480 -0.012622174 0.012184870 0.007777410 0.004938474 0.012733179 -0.003380330 -0.002700277 -0.001390262 -0.007777492 0.032296378 0.030197180 0.010135056 -0.001881251 0.010451577 -0.000554867 0.001030394 -0.004479202 -0.002666478 0.006165347 0.021172638 -0.002563444 -0.004116321 0.003016669 -0.002855392 0.001235856 -0.001906588 -0.000233314 -0.012460063 -0.003395406 -0.001378238 -0.008540684 -0.013891323 0.006284512 0.015833507 -0.008718739 0.005136816 0.001895889 -0.003366069 0.000310768 0.001366535 0.005725581 0.000309757 0.003590314 -0.011229923 0.007436558 0.004876081 -0.002903012 -0.004017068 0.005852359 0.004345460 0.001695423 0.002096275 -0.007301111 0.012048397 -0.001677584 -0.000209537 -0.004654733 -0.004298700 -0.004813340 -0.000675617 -0.003985150 0.001391523 0.005048656 -0.000893659 0.004847346 0.000011142 0.001138094 0.005762561 0.003602004 0.000525762 -0.012376063 0.004227519 -0.003653252 -0.004014016 -0.002100503 -0.005878198 0.006457859 -0.002541172 0.005398789 -0.000758800 0.003603131 0.000575862 -0.001825229 0.006382045 0.004463560 -0.000842100 -0.004922245 -0.008195628 -0.000922102 0.003635352 -0.004778395 0.004865572 -0.007529914 -0.003776786 0.002010912 -0.007093748 -0.007265398 0.001375237 0.004108043 -0.000179580 0.004568049 -0.003656532 -0.006959936 -0.000197666 -0.001679808 0.006358772 0.001662896 0.000134081 0.001723331 -0.004790048 0.003133627 0.002960964 -0.001386548 0.006306854 0.000938682 0.007537475 0.000565455 0.006045551 -0.000874610 -0.003593097 0.050089985 0.009312924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -922.131930489213 -922.131957609175 -0.000027119962 -922.131957402950 0.000000206226 -922.131957675919 -0.000000272969 -922.131957702271 -0.000000026352 -922.131957705341 -0.000000003070 -922.131957706289 -0.000000000949 -922.131957706329 -0.000000000040 -922.131957706325 0.000000000005 -922.131957706 9 9.174354085320e+02 -5.264290853130e+03 1.865956280258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793654 -18.725132 -14.024341 -13.982292 -9.996099 -9.969886 -9.958797 -9.927099 -9.922448 -9.916101 -9.915585 -9.912347 -9.911143 -9.909330 -9.908496 -9.904153 -9.902209 -9.901653 -9.890029 -9.889747 -9.889303 -0.970118 -0.938102 -0.845780 -0.834661 -0.781765 -0.733080 -0.712270 -0.695303 -0.683035 -0.655942 -0.650464 -0.645922 -0.592757 -0.581906 -0.557416 -0.537558 -0.530026 -0.525943 -0.515191 -0.504312 -0.493049 -0.449442 -0.443946 -0.443368 -0.437316 -0.429315 -0.423399 -0.406058 -0.398475 -0.397460 -0.387770 -0.381943 -0.376494 -0.368677 -0.357318 -0.354271 -0.347930 -0.341361 -0.335363 -0.328377 -0.322326 -0.320868 -0.319207 -0.310432 -0.307385 -0.302686 -0.299579 -0.296063 -0.291185 -0.287002 -0.284602 -0.275015 -0.273011 -0.232863 -0.213611 -0.201484 -0.193581 -0.158953 -0.067069 -0.032625 0.013858 0.042995 0.055334 0.075878 0.076441 0.081683 0.090898 0.097580 0.098836 0.104303 0.107072 0.114786 0.122980 0.124471 0.129435 0.139721 0.141656 0.142045 0.145408 0.147196 0.149626 0.153063 0.158065 0.163161 0.166811 0.170401 0.171024 0.173366 0.177927 0.181727 0.184692 0.198504 0.202270 0.206688 0.211469 0.221352 0.221437 0.226550 0.229972 0.230786 0.238334 0.243129 0.252519 0.254884 0.257401 0.265708 0.271782 0.273783 0.279661 0.282295 0.284500 0.288103 0.295525 0.297156 0.302159 0.303442 0.312267 0.314561 0.317203 0.329929 0.334987 0.342450 0.348437 0.354041 0.358611 0.363497 0.365980 0.372418 0.379642 0.382841 0.388996 0.394872 0.396151 0.409167 0.411962 0.412476 0.416865 0.428194 0.434552 0.435680 0.442329 0.451399 0.452791 0.461277 0.471697 0.479713 0.488315 0.493822 0.498088 0.506934 0.512879 0.541110 0.553962 0.559999 0.575328 0.606166 0.618188 0.635427 0.638300 0.649447 0.674528 0.679740 0.706621 0.737185 0.750456 0.796721 0.818720 0.829495 0.833938 0.843656 0.851225 0.854009 0.875064 0.882950 0.894741 0.910974 0.921760 0.930197 0.937732 0.945242 0.955289 0.963290 0.975492 0.982365 0.985526 1.006522 1.013421 1.021299 1.029690 1.045308 1.050846 1.070928 1.073610 1.084178 1.088964 1.106138 1.112946 1.123365 1.128270 1.130110 1.142602 1.148446 1.153464 1.175909 1.183972 1.201343 1.217593 1.237164 1.244885 1.260123 1.291006 1.308381 1.320576 1.420843 1.451276 1.487615 1.515474 1.582835 1.714655 1.798780 22.288205 22.482310 22.489382 22.517971 22.548790 22.552461 22.568560 22.590639 22.610280 22.616176 22.632882 22.647078 22.658329 22.663055 22.683827 22.703953 22.781575 31.496897 31.545964 41.559197 41.577690 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0.27603 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.265677 -0.275451 -0.085058 -0.380790 -0.366418 -0.358997 -0.447959 -0.443479 -0.342615 -0.396760 0.132876 0.304168 -0.381852 -0.292252 -0.507173 -0.342392 0.348477 -0.396189 -0.380159 -0.193493 -0.685423 0.196592 0.219277 0.224388 0.177876 0.223336 0.216038 0.205133 0.227233 0.199493 0.214720 0.261238 0.226317 0.300062 0.211364 0.212795 0.197477 0.205208 0.194469 0.192300 0.248013 0.273013 0.254286 0.231442 0.212575 0.218532 0.213439 0.00000 3.95561261e-01 1.53080029e+00 5.66402895e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0054 3.8909 1.4397 4.2688 -116.0228 -126.1697 -129.3978 2.7539 -4.0392 -4.9264 7.8407 -2.3062 -5.5344 2.7539 -4.0392 -4.9264 -38.8479 -67.6458 -30.7414 52.8480 2.6455 -6.0093 -1.6232 -7.9259 14.3944 -5.9275 -13742.2446 -2971.9563 -492.1488 -197.7776 -83.0525 -388.9679 5.7206 -15.0843 87.2788 -2832.4704 -2431.6330 -607.4551 -6.0164 7.1113 -117.3722 0 -922.1319577 3.697E-9 9.161E-6 5.8293396,-1.7146307,-4.114709,2.04748,-3.0030639,-3.6626352 C01[X(C17H26N2O2)] 0.3955613 1.5308003 0.5664029 @ 0.000004728 -0.000038254 0.000002455 0.000015006 0.000022796 -0.000001054 -0.000016519 0.000001555 0.000002396 0.000013362 0.000017159 -0.000011704 0.000016208 0.000019274 0.000014250 -0.000005148 -0.000002405 -0.000013808 -0.000004112 -0.000009884 0.000010032 0.000007939 -0.000001839 0.000007830 -0.000003255 0.000005698 -0.000018192 -0.000014459 -0.000008289 0.000012364 -0.000022399 -0.000036494 -0.000001091 0.000002693 -0.000007763 0.000000640 -0.000003608 -0.000003468 0.000005539 -0.000010649 0.000040799 -0.000008397 0.000010517 0.000004448 -0.000001178 -0.000003998 -0.000001028 0.000002304 0.000003554 0.000018691 -0.000003034 -0.000015618 0.000012660 -0.000010911 0.000000186 -0.000004572 -0.000003852 0.000010466 -0.000002528 -0.000002725 0.000004714 0.000001692 0.000007695 0.000000120 -0.000005293 -0.000000555 -0.000001430 -0.000002085 -0.000005518 -0.000002331 -0.000004544 0.000010115 0.000003875 -0.000009154 0.000001973 -0.000005884 0.000006056 -0.000001709 0.000001143 -0.000001030 -0.000015592 0.000000213 0.000004203 0.000007012 0.000008265 -0.000002329 -0.000000201 0.000006010 0.000001591 -0.000000827 -0.000002410 -0.000006536 0.000004284 0.000002660 0.000003462 -0.000004571 0.000000616 0.000003280 -0.000002293 -0.000000404 -0.000000604 0.000006897 0.000001454 0.000000425 0.000001918 -0.000000589 -0.000001379 0.000000391 0.000001747 -0.000006490 0.000002453 -0.000000146 -0.000002019 0.000003088 0.000002484 0.000002246 0.000003964 -0.000000913 0.000001820 0.000003268 -0.000005894 -0.000000896 -0.000004150 0.000004735 -0.000005793 -0.000003822 -0.000000271 -0.000003908 -0.000004353 -0.000000292 -0.000002233 -0.000007546 -0.000001180 -0.000000179 0.000005565 -0.000000476 0.000001702 0.000006016 -0.000000712 0.000001439 0.000004635 264.1940999999998 AuxInfo=1/0/N:21,16,13,7,8,20,18,19,10,5,6,9,14,15,12,17,11,4,3,2,1/E:(4,5)(10,11)/CRV:6.3,7.3,8.3,14.3,15.3,16.3,17.3,20.1/rA:47OO1NNCCCCCCC3C3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s4s9;s2s4;s11;;s1s13;s12;s13;s1s15;s12;s17;s18s19;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s13;s14;s14;s16;s16;s15;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000052086 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:21,16,13,7,8,20,18,19,10,5,6,9,14,15,12,17,11,4,3,2,1/E:(4,5)(10,11)/CRV:6.3,7.3,8.3,14.3,15.3,16.3,17.3,20.1/rA:47OO1NNCCCCCCC3C3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s4s9;s2s4;s11;;s1s13;s12;s13;s1s15;s12;s17;s18s19;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s13;s14;s14;s16;s16;s15;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31412.inp" -scrdir="/scratch/" chk=000052086-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 000052086 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000227 0.000049 0.082332 0.025188 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.402221e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1558.7671597296 262 608 262 79 79 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 47 47 47 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 0 264.1940999999998 AuxInfo=1/0/N:21,16,13,7,8,20,18,19,10,5,6,9,14,15,12,17,11,4,3,2,1/E:(4,5)(10,11)/CRV:6.3,7.3,8.3,14.3,15.3,16.3,17.3,20.1/rA:47OO1NNCCCCCCC3C3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s4s9;s2s4;s11;;s1s13;s12;s13;s1s15;s12;s17;s18s19;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s13;s14;s14;s16;s16;s15;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.135263 0.000000 8.992881 4.653077 0.000000 5.303174 2.326783 3.801771 0.000000 9.764184 4.647265 1.491857 4.461262 0.000000 9.978525 5.806459 1.486348 4.983114 2.366388 0.000000 11.235958 6.183758 2.415687 5.942669 1.558614 2.449157 0.000000 11.308138 6.814521 2.369556 6.167154 2.479398 1.543593 1.565101 0.000000 7.624725 3.554650 1.473823 2.508869 2.502203 2.488530 3.768528 3.742650 0.000000 6.716751 2.839238 2.495831 1.470386 3.106041 3.843175 4.552882 4.852728 1.548242 0.000000 5.060054 1.272252 4.677684 1.389599 5.041497 5.825890 6.585374 6.988775 3.373629 2.498685 0.000000 3.768803 2.436249 6.048707 2.460825 6.523786 7.102086 8.055499 8.361840 4.657396 3.845160 1.509334 0.000000 2.417052 8.005989 10.123016 6.698526 11.024488 11.098669 12.401808 12.357802 8.899551 7.924868 6.845820 5.819549 0.000000 1.475211 6.482669 8.727009 5.204300 9.580211 9.741366 10.990757 11.005773 7.468917 6.475624 5.316146 4.325920 1.529876 0.000000 2.494821 3.685455 6.707301 2.938143 7.358474 7.769769 8.863347 9.054147 5.328910 4.389851 2.567091 1.421473 4.406421 2.905395 0.000000 3.816678 8.763416 10.311742 7.187326 11.264703 11.280682 12.551597 12.449811 9.229430 8.228338 7.581921 6.785569 1.546763 2.553416 5.373207 0.000000 1.402618 4.859773 8.065857 4.334164 8.739183 9.061521 10.242500 10.393017 6.657126 5.794947 3.853865 2.452125 3.738451 2.469665 1.416139 5.008369 0.000000 4.229251 2.891716 6.951048 3.693349 7.297434 7.897148 8.811508 9.165170 5.565292 4.961513 2.500938 1.414065 6.539263 5.153646 2.457175 7.698482 2.830082 0.000000 2.381828 5.106299 8.759012 5.134811 9.329481 9.690354 10.844813 11.044401 7.316337 6.588656 4.340734 2.832325 4.786991 3.739350 2.457752 6.194004 1.418110 2.451224 0.000000 3.683538 4.290904 8.263235 4.871133 8.684019 9.163871 10.193431 10.483535 6.841076 6.233025 3.807589 2.445262 6.099010 4.910916 2.828502 7.437283 2.443258 1.413306 1.408038 0.000000 4.983512 10.277231 11.808589 8.726994 12.785441 12.742424 14.049718 13.908031 10.741382 9.762838 9.100319 8.240184 2.566994 3.929403 6.819780 1.543702 6.293086 9.065921 7.345770 8.665786 0.000000 9.701635 4.171576 2.161263 4.483770 1.119002 2.832752 2.213255 3.134551 2.678499 3.347704 4.773588 6.230344 11.176176 9.687439 7.237607 11.563687 8.568798 6.810212 8.997284 8.208873 13.100125 0.000000 9.549703 4.458140 2.147991 4.318632 1.104031 3.319718 2.228706 3.339707 2.910948 2.936088 4.879875 6.383244 10.736845 9.304660 7.158424 10.929761 8.561908 7.233180 9.214408 8.621281 12.448025 1.792678 0.000000 9.845979 6.339789 2.142002 5.157676 3.340795 1.105077 3.414555 2.225446 2.826641 4.155489 6.147457 7.296777 10.804038 9.524369 7.800141 10.909037 9.039785 8.162950 9.743974 9.345793 12.322205 3.868525 4.173584 0.000000 10.082587 5.700637 2.169443 5.191905 2.761175 1.120974 2.912898 2.199081 2.740414 4.232587 5.824450 7.042225 11.393271 10.003044 7.845090 11.710833 9.076434 7.657339 9.553116 8.908533 13.181191 2.780094 3.825093 1.800568 0.000000 11.699679 6.758121 3.079567 6.439680 2.215036 3.294343 1.103131 2.212293 4.464784 4.988598 7.144345 8.633157 12.728838 11.352320 9.361551 12.774141 10.765905 9.471981 11.448930 10.857731 14.253322 3.028948 2.397998 4.110810 3.934781 0.000000 11.896062 6.509777 3.257232 6.608289 2.202713 3.113048 1.104036 2.222403 4.454781 5.295016 7.073949 8.538922 13.202610 11.756985 9.470266 13.436163 10.824280 9.149890 11.309905 10.542249 14.949501 2.349280 2.880481 4.142946 3.219720 1.779410 0.000000 12.169904 7.590471 3.332017 7.073945 3.344694 2.210308 2.236189 1.103899 4.590071 5.821802 7.821140 9.166134 13.278355 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2.827480 4.223420 4.349678 4.998814 2.185024 1.102812 2.581964 4.054453 8.508823 7.036089 4.785118 8.858977 6.186165 5.034484 6.871050 6.377538 10.398115 2.933523 2.394807 4.766453 4.552573 4.713923 4.974082 5.957642 5.380453 3.092020 2.504008 0.000000 6.915332 3.810344 2.701670 2.117672 3.433147 4.042042 4.695634 4.902607 2.177338 1.105367 3.338984 4.533692 7.796926 6.436966 4.787539 7.892747 6.179027 5.780762 7.145323 6.969349 9.400445 3.974103 3.116491 4.194699 4.677558 4.932943 5.590069 5.950034 4.961420 2.532090 3.092290 1.794630 0.000000 4.729577 3.224505 4.276347 1.020733 5.170625 5.321482 6.569407 6.591143 2.970563 2.153875 2.085579 2.597582 5.950101 4.500799 2.616074 6.391513 3.934147 3.910424 4.898681 4.881873 7.918165 5.288368 5.089869 5.284904 5.575900 7.058615 7.305303 7.490791 6.828903 2.814352 3.337406 2.982846 2.443981 0.000000 2.628720 8.465926 10.516867 7.150675 11.495272 11.385154 12.856459 12.713143 9.247492 8.419050 7.280615 6.169689 1.106827 2.159350 4.797366 2.187578 3.968469 6.765306 4.842703 6.194197 2.809087 11.608749 11.301945 11.029870 11.614085 13.252831 13.639454 13.582348 12.767990 8.768597 9.512124 9.074238 8.352221 6.342516 0.000000 2.629520 8.344753 10.841671 7.281851 11.644865 11.885873 13.065880 13.124241 9.603633 8.541402 7.266445 6.157142 1.106781 2.158780 4.793125 2.187252 3.964347 6.741701 4.831219 6.172224 2.805201 11.748912 11.295641 11.661213 12.159481 13.375624 13.834952 14.060223 13.183507 9.310704 9.870137 9.017709 8.457299 6.634660 1.777950 0.000000 2.123713 6.286150 8.015284 4.707751 8.988767 8.937632 10.341548 10.231574 6.774438 5.917781 5.045121 4.219734 2.188934 1.111184 2.856384 2.822467 2.763074 5.183675 4.085920 5.120464 4.256923 9.147760 8.798926 8.637324 9.217997 10.730364 11.138974 11.127288 10.295260 6.341013 7.115233 6.616972 5.836109 3.865180 2.522611 3.093148 0.000000 2.123681 6.120779 8.445430 4.909676 9.184362 9.578661 10.606922 10.747858 7.262121 6.095468 5.025793 4.201888 2.188380 1.110758 2.850067 2.822808 2.756647 5.152431 4.071077 5.092796 4.254260 9.329600 8.793034 9.443873 9.908133 10.886365 11.383224 11.716529 10.816269 7.084247 7.595860 6.540262 5.990404 4.336680 3.092994 2.520421 1.804914 0.000000 4.128003 8.519982 10.076050 6.985982 10.935570 11.140522 12.219746 12.221280 9.067403 7.937837 7.398900 6.728843 2.184068 2.784806 5.361495 1.109190 5.177947 7.725117 6.427755 7.588748 2.179573 11.275775 10.503163 10.834856 11.633740 12.362502 13.116299 13.219496 12.080613 8.745623 9.607126 8.479661 7.531655 6.281641 3.101341 2.542499 3.152254 2.596525 0.000000 4.129984 8.644185 9.732330 6.855362 10.782623 10.611277 12.002105 11.785323 8.695854 7.812487 7.418430 6.745264 2.184409 2.788795 5.370083 1.109318 5.184599 7.750005 6.439188 7.609983 2.180060 11.136015 10.516324 10.158852 11.068954 12.236043 12.916413 12.716632 11.632351 8.172685 9.245255 8.545975 7.420060 5.978654 2.540594 3.101403 2.600184 3.159126 1.776803 0.000000 2.771225 3.992274 6.363881 2.673730 7.094046 7.477747 8.557038 8.707352 5.078769 4.007109 2.795836 2.185876 4.103011 2.583218 1.094690 4.789430 2.183290 3.447422 3.450099 3.922017 6.304544 7.139887 6.826199 7.440423 7.705671 8.962823 9.265747 9.630060 8.913023 4.972796 5.305420 4.503012 4.165001 2.166015 4.634527 4.616849 2.361206 2.327908 4.666629 4.689616 0.000000 5.322833 2.568875 6.773881 3.971872 6.949731 7.669113 8.428873 8.872271 5.470148 5.020716 2.662579 2.162032 7.624366 6.220280 3.438040 8.755162 3.923588 1.093930 3.451193 2.195478 10.141250 6.321030 6.937770 8.056877 7.321218 9.135717 8.645607 9.513698 9.556079 5.800980 4.798000 4.936187 5.965069 4.401395 7.854354 7.821686 6.207935 6.166087 8.745254 8.778930 4.336490 0.000000 2.557702 6.181029 9.822816 6.200993 10.417721 10.722744 11.928314 12.098402 8.372588 7.661868 5.434964 3.926352 4.766198 4.030642 3.438095 6.273089 2.166338 3.452614 1.094282 2.191385 7.243465 10.079310 10.307515 10.737749 10.568840 12.537729 12.390605 12.842885 12.541890 8.245726 8.087816 7.960135 8.186296 5.904588 4.674334 4.663769 4.511447 4.498774 6.612700 6.621971 4.339322 4.372759 0.000000 4.548317 4.960860 9.036644 5.822134 9.381479 9.873717 10.867422 11.184882 7.633835 7.125166 4.677702 3.438185 6.952959 5.870361 3.923782 8.355255 3.433802 2.177551 2.167429 1.095289 9.508397 8.806925 9.360736 10.098313 9.520365 11.575142 11.128068 11.819880 11.816283 7.727938 7.051361 7.203704 7.927015 5.893238 6.969455 6.942904 6.123344 6.091711 8.544977 8.569527 5.017171 2.535144 2.522349 0.000000 5.134431 10.681807 12.179863 9.116251 13.226812 13.024152 14.483836 14.254206 11.066262 10.202408 9.473457 8.535618 2.830702 4.253411 7.122021 2.197752 6.478428 9.277730 7.430433 8.781871 1.106114 13.507519 12.970772 12.549880 13.406881 14.751911 15.369860 15.157832 14.130418 10.518964 11.514061 10.900872 9.895866 8.253648 2.620828 3.164005 4.474517 4.817365 3.106385 2.546244 6.701823 10.362975 7.231541 9.570111 0.000000 5.932461 10.890479 12.083028 9.216309 13.078972 13.002015 14.275156 14.099160 11.113029 10.133936 9.713059 8.977341 3.531568 4.748368 7.569544 2.201678 7.184751 9.898591 8.311899 9.596142 1.105088 13.478701 12.716821 12.540222 13.518653 14.411295 15.219052 15.059115 13.864783 10.629771 11.696250 10.785591 9.660622 8.399195 3.824276 3.821995 4.948453 4.947029 2.525374 2.524616 6.938053 10.956504 8.275211 10.478536 1.787246 0.000000 5.134159 10.580703 12.456100 9.214544 13.350947 13.459494 14.663926 14.616782 11.360817 10.297966 9.457739 8.522762 2.831790 4.251290 7.115739 2.197342 6.474053 9.257511 7.421952 8.764622 1.105982 13.622354 12.958499 13.104247 13.877909 14.855626 15.537521 15.582540 14.501546 10.971059 11.807160 10.847525 9.978664 8.475953 3.171851 2.617888 4.817938 4.466821 2.543727 3.106402 6.685378 10.334899 7.225023 9.549535 1.785643 1.786979 0.000000 C17H26N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:21,16,13,7,8,20,18,19,10,5,6,9,14,15,12,17,11,4,3,2,1/E:(4,5)(10,11)/CRV:6.3,7.3,8.3,14.3,15.3,16.3,17.3,20.1/rA:47OO1NNCCCCCCC3C3CCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s4s9;s2s4;s11;;s1s13;s12;s13;s1s15;s12;s17;s18s19;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s13;s14;s14;s16;s16;s15;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4276061 0.0943325 0.0801139 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= 15931 NPrTT= 79920 LenC2= 12233 LenP2D= 37227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.18D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 246 246 246 246 246 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -921.704267364003 -921.836431788239 -0.132164424235 -921.907534023324 -0.071102235085 -921.239574216898 0.667959806426 -922.078874032997 -0.839299816098 -922.126004366012 -0.047130333016 -922.131719242113 -0.005714876101 -922.131870712355 -0.000151470243 -922.131964325626 -0.000093613271 -922.131986887256 -0.000022561630 -922.131985116463 0.000001770793 -922.131988398349 -0.000003281886 -922.131990063117 -0.000001664767 -922.131990401562 -0.000000338445 -922.131990406669 -0.000000005108 -922.131990406828 -0.000000000158 -922.131990406812 0.000000000015 -922.131990407 17 9.174353960766e+02 -5.264290958028e+03 1.865956411815e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228160 IEndB= 228160 NGot= 402653184 MDV= 402510571 LenX= 402510571 LenY= 402441486 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652448 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 3.55D+02 9.21D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 1.58D+02 2.39D+00. 141 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 4.53D-01 6.05D-02. 141 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 1.58D-04 9.17D-04. 70 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 1.50D-08 1.34D-05. 3 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 1.78D-12 1.25D-07. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 8.60D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 639 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.363 -0.003 217.667 -13.086 4.200 141.727 399.477 12.567 392.335 -39.527 5.562 238.665 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4576.800S 2017-05-18T20:19:28.000+02:00 -18.79365 -18.72513 -14.02433 -13.98229 -9.99609 -9.96988 -9.95880 -9.92710 -9.92244 -9.91610 -9.91558 -9.91236 -9.91113 -9.90933 -9.90849 -9.90416 -9.90220 -9.90166 -9.89003 -9.88975 -9.88931 -0.97011 -0.93810 -0.84578 -0.83466 -0.78176 -0.73309 -0.71227 -0.69530 -0.68303 -0.65594 -0.65046 -0.64592 -0.59276 -0.58190 -0.55742 -0.53756 -0.53003 -0.52594 -0.51519 -0.50431 -0.49305 -0.44944 -0.44395 -0.44337 -0.43732 -0.42932 -0.42340 -0.40606 -0.39847 -0.39746 -0.38777 -0.38195 -0.37649 -0.36868 -0.35732 -0.35427 -0.34793 -0.34136 -0.33536 -0.32838 -0.32232 -0.32087 -0.31920 -0.31043 -0.30738 -0.30268 -0.29958 -0.29606 -0.29118 -0.28700 -0.28460 -0.27501 -0.27301 -0.23286 -0.21361 -0.20148 -0.19358 -0.15895 -0.06707 -0.03262 0.01386 0.04299 0.05533 0.07588 0.07644 0.08168 0.09090 0.09759 0.09884 0.10430 0.10708 0.11478 0.12298 0.12448 0.12944 0.13973 0.14164 0.14205 0.14541 0.14720 0.14963 0.15306 0.15807 0.16317 0.16681 0.17040 0.17102 0.17336 0.17793 0.18173 0.18469 0.19851 0.20227 0.20669 0.21147 0.22137 0.22144 0.22657 0.22997 0.23079 0.23834 0.24313 0.25252 0.25490 0.25740 0.26571 0.27180 0.27379 0.27965 0.28230 0.28451 0.28810 0.29552 0.29718 0.30217 0.30347 0.31228 0.31458 0.31722 0.32993 0.33499 0.34245 0.34845 0.35402 0.35862 0.36350 0.36599 0.37242 0.37964 0.38289 0.38899 0.39487 0.39615 0.40917 0.41198 0.41247 0.41688 0.42820 0.43459 0.43567 0.44234 0.45142 0.45280 0.46128 0.47169 0.47971 0.48832 0.49383 0.49810 0.50694 0.51288 0.54111 0.55396 0.56001 0.57534 0.60615 0.61818 0.63541 0.63829 0.64945 0.67452 0.67973 0.70662 0.73719 0.75048 0.79672 0.81872 0.82951 0.83392 0.84366 0.85121 0.85399 0.87504 0.88295 0.89474 0.91098 0.92176 0.93020 0.93774 0.94524 0.95530 0.96329 0.97549 0.98234 0.98553 1.00652 1.01342 1.02130 1.02969 1.04534 1.05085 1.07093 1.07361 1.08419 1.08896 1.10615 1.11295 1.12337 1.12828 1.13012 1.14262 1.14845 1.15347 1.17592 1.18397 1.20135 1.21760 1.23717 1.24491 1.26012 1.29101 1.30838 1.32060 1.42083 1.45128 1.48760 1.51548 1.58284 1.71466 1.79878 22.28821 22.48230 22.48938 22.51798 22.54879 22.55247 22.56855 22.59064 22.61029 22.61618 22.63287 22.64708 22.65832 22.66306 22.68383 22.70396 22.78158 31.49690 31.54597 41.55920 41.57769 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.265659 -0.275466 -0.085020 -0.380807 -0.366505 -0.359214 -0.447807 -0.443486 -0.342449 -0.396809 0.132892 0.304311 -0.381982 -0.292232 -0.507202 -0.342495 0.348390 -0.396115 -0.380225 -0.193476 -0.685426 0.196599 0.219305 0.224429 0.177924 0.223306 0.216001 0.205144 0.227240 0.199450 0.214681 0.261233 0.226331 0.300046 0.211425 0.212851 0.197482 0.205182 0.194518 0.192350 0.247963 0.272988 0.254307 0.231442 0.212584 0.218538 0.213459 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C C C C C C C C C C C -0.265659 -0.275466 -0.085020 -0.080761 0.049399 0.043140 -0.008500 -0.011102 0.071682 0.090755 0.132892 0.304311 0.042295 0.110432 -0.259238 0.044373 0.348390 -0.123126 -0.125918 0.037966 -0.040845 0.00000 -4.90442035e-01 -1.46659176e+00 6.55283371e-01 2.68362965e+02 -2.73871052e-03 2.17667359e+02 -1.30857255e+01 4.20015324e+00 1.41726875e+02 -2.9989 -0.0006 0.0000 0.0012 3.3221 6.5922 14.1161 22.1335 30.2623 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0415 22.1031 30.2317 35.0651 45.0964 50.0478 55.3083 62.9598 83.9780 101.9961 114.2663 131.1603 143.3350 167.8356 204.3349 225.3139 234.5642 239.1971 263.9976 276.1516 306.5117 334.8850 358.3953 382.6024 415.1391 428.9252 469.9947 491.7396 547.2910 560.4417 583.1483 614.1306 641.5367 659.7675 688.0574 731.5631 743.2115 744.3441 768.8811 810.6458 816.1453 818.0444 840.3544 864.4413 866.5264 883.8468 901.4450 912.0671 921.0246 944.9599 958.2496 966.1367 970.9851 986.3653 988.1269 1016.0304 1042.6503 1047.1141 1064.5823 1081.7627 1086.8544 1089.3776 1096.8062 1124.2450 1132.7162 1145.3515 1146.3786 1150.7427 1168.9389 1186.5966 1198.6495 1209.9249 1214.2066 1215.0204 1234.9455 1242.6293 1271.3367 1279.6380 1281.9125 1282.5904 1289.7146 1290.4981 1300.3776 1301.9434 1312.4502 1340.1392 1350.1757 1355.1068 1376.7477 1385.9962 1390.6885 1394.7254 1419.9652 1448.1761 1463.9844 1465.1601 1469.0179 1470.6828 1474.5827 1477.9989 1479.9457 1480.8913 1484.0223 1491.3428 1496.8222 1499.3247 1581.6317 1599.7033 1610.2960 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