Gaussian 09 GINC-KIMIK2023 CBGUSER 000234828 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:15,16,8,9,17,19,6,14,7,18,10,13,4,11,5,12,3,2,1/E:(1,2)/CRV:5.3,6.3,8.3,10.3,14.3,16.3,17.2,18.1/rA:42OO1N2CCCCCCCC3C3CC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s3s10;s1s2;s12;s11;s13;s13;s14;s3;s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27722.inp" -scrdir="/scratch/" chk=000234828.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234828 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 5 12 12 11 18 5 6 10 20 7 21 8 22 23 9 24 25 9 26 27 28 29 11 30 31 14 13 15 16 32 17 33 34 35 36 37 38 39 19 40 19 41 42 1.4759 1.3747 1.2074 1.3631 1.3591 1.5426 1.5399 1.5416 1.1184 1.5308 1.1104 1.5331 1.1076 1.1076 1.5323 1.1084 1.1073 1.5348 1.107 1.1064 1.1078 1.1063 1.5035 1.112 1.1124 1.4118 1.5246 1.5281 1.5281 1.1218 1.3945 1.087 1.0964 1.0994 1.0965 1.0964 1.0966 1.0994 1.3994 1.0898 1.4029 1.0962 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 5 5 5 6 6 10 1 1 1 4 4 7 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 4 4 4 11 11 30 3 3 10 1 1 2 12 12 12 15 15 16 11 11 17 13 13 13 34 34 35 13 13 13 37 37 38 14 14 19 3 3 19 17 17 18 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 12 18 6 10 20 10 20 20 4 7 21 7 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 11 30 31 30 31 31 10 14 14 2 13 13 15 16 32 16 32 32 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 19 40 40 19 41 41 18 42 42 118.6526 118.3505 109.1248 110.1532 108.0788 111.2403 109.2698 108.912 103.3255 107.3044 107.8677 112.9924 112.7994 111.9019 111.461 109.4824 110.0874 110.2488 110.1226 105.2563 110.5527 109.5133 109.7331 110.4977 110.4921 105.9473 111.2885 109.9348 109.7471 109.8661 109.9083 105.9573 111.2419 109.8285 109.7477 109.8853 110.0827 105.9166 111.7692 109.2904 110.1412 109.5639 110.2584 105.6281 116.8289 121.9217 121.2479 121.9148 108.2251 129.8596 108.4052 108.4368 108.8333 112.3883 109.3728 109.336 118.9079 120.1589 120.9331 111.0463 111.582 111.7904 107.2589 107.493 107.4386 111.048 111.7373 111.5746 107.5055 107.2856 107.4627 119.5583 120.2543 120.1874 122.8478 115.7745 121.3777 118.4136 120.928 120.6584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 5 5 18 18 11 11 6 6 6 10 10 10 20 20 20 5 5 5 10 10 10 20 20 20 5 5 5 6 6 6 20 20 20 1 1 1 4 4 4 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 4 4 30 30 31 31 3 3 10 10 1 1 1 2 2 2 12 12 12 16 16 16 32 32 32 12 12 12 15 15 15 32 32 32 11 11 33 33 14 14 40 40 3 3 41 41 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 5 5 5 12 12 11 11 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 4 7 21 2 13 10 14 19 41 1 7 21 1 7 21 1 7 21 8 22 23 8 22 23 8 22 23 11 30 31 11 30 31 11 30 31 9 24 25 9 24 25 9 24 25 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 3 14 3 14 3 14 17 33 17 33 15 16 32 15 16 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 19 40 19 40 18 42 18 42 17 42 17 42 157.4642 -82.9161 37.81 -0.2745 179.9557 179.5947 0.0333 0.0686 -179.9092 171.4077 55.7775 -72.3864 -66.1998 178.17 50.006 52.6809 -62.9493 168.8867 -55.808 -178.0532 66.6966 -177.5448 60.21 -55.0402 62.1729 -60.0723 -175.3225 168.6054 47.1527 -68.4658 -70.2582 168.2891 52.6706 50.2353 -71.2173 173.1641 -168.7982 69.2213 -46.6785 -55.5672 -177.5477 66.5525 73.0624 -48.9181 -164.8179 56.976 -64.9805 178.8574 178.7784 56.8219 -59.3401 -65.5084 172.5351 56.373 54.5131 -67.3639 176.5843 175.9131 54.0361 -62.0157 -67.16 170.963 54.9112 -55.8351 66.0088 -177.7119 66.1612 -171.9948 -55.7155 -177.6229 -55.779 60.5003 108.8552 -71.5802 -129.8503 49.7143 -14.0069 165.5577 -0.1083 179.8666 -179.6505 0.3244 117.9476 -119.772 -0.9253 -61.7978 60.4826 179.3293 177.607 57.9982 -62.3474 57.7688 -61.8399 177.8144 -63.8615 176.5298 56.1842 -177.4814 62.4919 -57.8427 -57.6616 -177.6884 61.9771 63.9897 -56.0371 -176.3717 0.0819 -179.9802 -179.8928 0.0451 0.013 179.9352 -179.9249 -0.0028 -0.092 179.9856 179.8846 -0.0378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64729 LenC2= 11426 LenP2D= 36266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.27D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00150 0.00244 0.00325 0.00394 0.00480 0.00501 0.00583 0.00687 0.01781 0.01882 0.01913 0.02033 0.02057 0.02074 0.02121 0.02140 0.02172 0.02236 0.02675 0.03601 0.03771 0.04024 0.04090 0.04116 0.04150 0.04390 0.04468 0.04640 0.04734 0.04843 0.04927 0.05341 0.05474 0.05501 0.05540 0.05583 0.05587 0.05669 0.05704 0.05971 0.06373 0.07591 0.07929 0.08046 0.08051 0.08312 0.08668 0.09305 0.09653 0.12046 0.12753 0.13397 0.14842 0.15291 0.15851 0.15971 0.15999 0.16001 0.16001 0.16003 0.16014 0.16033 0.16051 0.16275 0.17012 0.17661 0.18515 0.20359 0.21859 0.21961 0.22289 0.23576 0.24483 0.24972 0.25153 0.26998 0.27536 0.27866 0.28240 0.28472 0.28982 0.29078 0.29204 0.29512 0.30219 0.30786 0.31519 0.32045 0.32260 0.32365 0.32591 0.32727 0.32826 0.32842 0.32873 0.32888 0.32921 0.32972 0.33001 0.33346 0.33739 0.33868 0.34050 0.34069 0.34082 0.34112 0.34431 0.34905 0.35196 0.35475 0.37278 0.40990 0.43742 0.44587 0.46102 0.51106 0.52279 0.56795 0.85311 RFO step: Lambda=-2.80429990D-09. 1 2 3 0.00697081 0.00003419 0.00000000 0.00001991 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 2.84860 2.64219 2.36966 2.59418 2.58189 2.91279 2.93488 2.94370 2.09992 2.90877 2.09479 2.92160 2.08877 2.09724 2.92528 2.08838 2.09427 2.92249 2.09708 2.09167 2.09624 2.09095 2.86542 2.08956 2.08899 2.68603 2.88520 2.92834 2.93315 2.08714 2.66618 2.07068 2.08797 2.08653 2.08809 2.08786 2.08815 2.08704 2.67359 2.07031 2.66959 2.07228 2.06858 2.04599 2.06155 1.90355 1.94344 1.87336 1.95298 1.89361 1.89453 1.86359 1.89725 1.87544 1.97060 1.93511 1.91828 1.95795 1.90675 1.90014 1.93238 1.91077 1.85263 1.93161 1.90826 1.89554 1.93232 1.91384 1.88120 1.93704 1.91016 1.91859 1.90690 1.92462 1.86506 1.93476 1.91041 1.91271 1.90851 1.93257 1.86344 1.97034 1.88868 1.90823 1.91465 1.88925 1.89129 2.04667 2.12320 2.11321 2.15379 1.94235 2.18704 1.91395 1.90431 1.88119 1.93775 1.91689 1.90882 2.08697 2.08705 2.10914 1.91944 1.92299 1.94829 1.89549 1.88821 1.88817 1.91818 1.94753 1.92374 1.88792 1.89396 1.89126 2.07501 2.10336 2.10480 2.15783 2.01794 2.10741 2.06180 2.11947 2.10191 2.66350 -1.48879 0.58646 -0.01877 3.11838 -3.12799 -0.00125 0.00071 -3.13914 3.05721 0.97317 -1.18814 -1.06228 3.13687 0.97556 1.00898 -1.07506 3.04682 -0.96541 -3.11501 1.15215 -3.12346 1.01012 -1.00591 1.06997 -1.07963 -3.09566 2.97299 0.85044 -1.20616 -1.17475 2.98588 0.92928 0.91446 -1.20809 3.01850 -3.05177 1.09843 -0.95001 -0.98729 -3.12028 1.11447 1.18326 -0.94972 -2.99816 0.98146 -1.12453 3.11532 3.11657 1.01059 -1.03275 -1.12998 3.04722 1.00388 0.96410 -1.14260 3.10247 3.08295 0.97625 -1.06186 -1.12671 3.04977 1.01166 -0.96691 1.14092 -3.09370 1.14101 -3.03435 -0.98578 -3.09726 -0.98944 1.05914 1.80992 -1.31691 -2.36544 0.79091 -0.30492 2.85144 0.00113 3.13477 3.12731 -0.02224 2.16450 -1.99283 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0.00009 0.00322 0.00336 0.00301 0.00285 0.00299 0.00264 -0.00029 -0.00035 -0.00030 -0.00025 -0.00031 -0.00026 -0.00017 -0.00023 -0.00018 -0.00009 -0.00004 -0.00009 0.00011 0.00016 0.00011 0.00019 0.00024 0.00019 0.00004 0.00003 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00006 -0.00005 0.00009 0.00010 0.00007 -0.00021 0.00006 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00041 0.00032 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00008 0.00000 0.00001 -0.00004 -0.00001 0.00003 -0.00001 0.00002 -0.00002 -0.00011 -0.00004 0.00006 0.00003 0.00007 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00008 0.00001 0.00003 -0.00007 0.00000 -0.00005 0.00002 0.00000 -0.00001 0.00007 -0.00009 0.00001 0.00080 -0.00070 -0.00008 0.00024 0.00037 -0.00065 0.00000 0.00001 -0.00001 0.00007 0.00016 -0.00006 0.00004 0.00000 -0.00022 -0.00003 -0.00006 0.00014 -0.00008 -0.00009 0.00012 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00034 0.00033 0.00033 -0.00123 -0.00251 -0.00021 -0.00007 0.00003 -0.00003 -0.00018 -0.00006 -0.00022 -0.00016 -0.00005 -0.00021 -0.00016 -0.00005 -0.00021 0.00006 0.00006 0.00006 0.00008 0.00008 0.00009 0.00004 0.00005 0.00005 -0.00037 -0.00034 -0.00030 -0.00037 -0.00034 -0.00029 -0.00035 -0.00031 -0.00027 0.00012 0.00012 0.00012 0.00006 0.00006 0.00006 0.00020 0.00019 0.00020 0.00000 0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00004 -0.00005 -0.00007 -0.00006 -0.00004 -0.00006 -0.00005 -0.00005 -0.00007 -0.00006 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00003 0.00033 0.00019 0.00034 0.00020 0.00024 0.00010 0.00006 0.00003 0.00021 0.00017 0.01183 0.01218 0.01097 0.01052 0.01087 0.00966 -0.00119 -0.00138 -0.00118 -0.00099 -0.00119 -0.00098 -0.00058 -0.00078 -0.00057 -0.00108 -0.00092 -0.00112 -0.00039 -0.00024 -0.00044 -0.00020 -0.00004 -0.00025 -0.00001 -0.00003 0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00008 0.00007 2.84867 2.64198 2.36972 2.59418 2.58188 2.91278 2.93489 2.94368 2.09991 2.90875 2.09478 2.92161 2.08878 2.09724 2.92527 2.08839 2.09427 2.92250 2.09708 2.09168 2.09624 2.09095 2.86542 2.08956 2.08898 2.68604 2.88525 2.92793 2.93347 2.08717 2.66619 2.07068 2.08796 2.08654 2.08809 2.08786 2.08818 2.08705 2.67359 2.07032 2.66960 2.07228 2.06859 2.04607 2.06155 1.90356 1.94341 1.87335 1.95300 1.89361 1.89455 1.86357 1.89714 1.87540 1.97066 1.93514 1.91835 1.95794 1.90673 1.90013 1.93239 1.91078 1.85264 1.93162 1.90827 1.89553 1.93231 1.91384 1.88120 1.93707 1.91015 1.91861 1.90689 1.92462 1.86504 1.93476 1.91041 1.91271 1.90853 1.93257 1.86343 1.97042 1.88869 1.90826 1.91458 1.88925 1.89123 2.04669 2.12320 2.11320 2.15386 1.94225 2.18706 1.91474 1.90361 1.88111 1.93799 1.91726 1.90817 2.08697 2.08706 2.10913 1.91951 1.92315 1.94823 1.89553 1.88821 1.88796 1.91815 1.94747 1.92388 1.88784 1.89387 1.89138 2.07501 2.10336 2.10480 2.15783 2.01794 2.10741 2.06180 2.11946 2.10192 2.66384 -1.48845 0.58679 -0.02001 3.11586 -3.12820 -0.00132 0.00074 -3.13916 3.05703 0.97311 -1.18836 -1.06244 3.13682 0.97535 1.00881 -1.07511 3.04661 -0.96535 -3.11495 1.15221 -3.12338 1.01021 -1.00582 1.07001 -1.07959 -3.09561 2.97262 0.85010 -1.20645 -1.17512 2.98554 0.92899 0.91412 -1.20841 3.01823 -3.05165 1.09854 -0.94989 -0.98723 -3.12022 1.11453 1.18346 -0.94953 -2.99796 0.98146 -1.12452 3.11536 3.11655 1.01057 -1.03274 -1.12998 3.04723 1.00392 0.96405 -1.14267 3.10241 3.08292 0.97620 -1.06191 -1.12676 3.04970 1.01160 -0.96691 1.14093 -3.09369 1.14100 -3.03435 -0.98578 -3.09730 -0.98947 1.05910 1.81025 -1.31671 -2.36510 0.79112 -0.30468 2.85154 0.00119 3.13480 3.12751 -0.02207 2.17633 -1.98065 0.08925 -0.97112 1.15508 -3.05820 3.10631 1.01723 -1.08088 1.00081 -1.08828 3.09680 -1.11207 3.08203 0.98392 -3.14095 1.04811 -1.05431 -1.02889 -3.12301 1.05776 1.08933 -1.00479 -3.10721 -0.00044 3.13588 -3.13394 0.00238 -0.00012 3.13833 -3.13644 0.00202 -0.00002 -3.13851 3.13980 0.00131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.037838 0.006971 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -6.694207e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 5 12 12 11 18 5 6 10 20 7 21 8 22 23 9 24 25 9 26 27 28 29 11 30 31 14 13 15 16 32 17 33 34 35 36 37 38 39 19 40 19 41 42 1.5074 1.3982 1.254 1.3728 1.3663 1.5414 1.5531 1.5577 1.1112 1.5393 1.1085 1.546 1.1053 1.1098 1.548 1.1051 1.1082 1.5465 1.1097 1.1069 1.1093 1.1065 1.5163 1.1057 1.1054 1.4214 1.5268 1.5496 1.5522 1.1045 1.4109 1.0958 1.1049 1.1041 1.105 1.1048 1.105 1.1044 1.4148 1.0956 1.4127 1.0966 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 11 5 5 5 6 6 10 1 1 1 4 4 7 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 4 4 4 11 11 30 3 3 10 1 1 2 12 12 12 15 15 16 11 11 17 13 13 13 34 34 35 13 13 13 37 37 38 14 14 19 3 3 19 17 17 18 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 12 18 6 10 20 10 20 20 4 7 21 7 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 11 30 31 30 31 31 10 14 14 2 13 13 15 16 32 16 32 32 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 19 40 40 19 41 41 18 42 42 117.2268 118.1182 109.0655 111.351 107.3357 111.8973 108.496 108.5488 106.7759 108.7045 107.4548 112.9069 110.8737 109.9091 112.1821 109.2488 108.8698 110.7171 109.4788 106.1479 110.6733 109.3353 108.6066 110.7137 109.6549 107.7849 110.984 109.4443 109.9273 109.2575 110.2725 106.86 110.8537 109.4583 109.5903 109.3496 110.728 106.7672 112.8923 108.2136 109.3334 109.7016 108.2459 108.3627 117.2656 121.6506 121.0783 123.4028 111.2883 125.3083 109.661 109.1091 107.7842 111.0249 109.8296 109.3672 119.5747 119.579 120.8447 109.9757 110.1792 111.629 108.6034 108.1865 108.1844 109.9037 111.5854 110.2225 108.1699 108.5161 108.361 118.8895 120.5137 120.596 123.6343 115.6197 120.7459 118.1327 121.4364 120.4307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 5 5 18 18 11 11 6 6 6 10 10 10 20 20 20 5 5 5 10 10 10 20 20 20 5 5 5 6 6 6 20 20 20 1 1 1 4 4 4 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 4 4 30 30 31 31 3 3 10 10 1 1 1 2 2 2 12 12 12 16 16 16 32 32 32 12 12 12 15 15 15 32 32 32 11 11 33 33 14 14 40 40 3 3 41 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 5 5 5 12 12 11 11 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 4 7 21 2 13 10 14 19 41 1 7 21 1 7 21 1 7 21 8 22 23 8 22 23 8 22 23 11 30 31 11 30 31 11 30 31 9 24 25 9 24 25 9 24 25 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 3 14 3 14 3 14 17 33 17 33 15 16 32 15 16 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 19 40 19 40 18 42 18 42 17 42 17 152.6076 -85.3011 33.6018 -1.0757 178.6698 -179.2207 -0.0718 0.0409 -179.8592 175.1652 55.7587 -68.0752 -60.8642 179.7293 55.8954 57.8101 -61.5964 174.5698 -55.3138 -178.477 66.0131 -178.961 57.8758 -57.6341 61.3047 -61.8585 -177.3684 170.3401 48.7265 -69.1077 -67.3083 171.0781 53.244 52.395 -69.2186 172.9473 -174.8537 62.9351 -54.4317 -56.5675 -178.7786 63.8545 67.796 -54.4152 -171.782 56.2336 -64.4307 178.4947 178.5666 57.9023 -59.1723 -64.743 174.5928 57.5182 55.2391 -65.466 177.7586 176.6401 55.9351 -60.8404 -64.5559 174.739 57.9636 -55.3998 65.3697 -177.2558 65.3749 -173.8556 -56.481 -177.4601 -56.6906 60.684 103.7007 -75.4533 -135.5299 45.316 -17.4707 163.3752 0.0648 179.609 179.1815 -1.2743 124.0169 -114.1809 4.4852 -56.2434 65.5588 -175.7751 178.0465 58.3621 -61.8626 57.3988 -62.2856 177.4897 -63.6836 176.6319 56.4072 -179.9015 60.1048 -60.3431 -58.9282 -178.9219 60.6302 62.4259 -57.5679 -178.0158 -0.0242 179.6746 -179.5625 0.1364 -0.0056 179.8142 -179.7043 0.1156 -0.0025 -179.8242 179.8928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:15,16,8,9,17,19,6,14,7,18,10,13,4,11,5,12,3,2,1/E:(1,2)/CRV:5.3,6.3,8.3,10.3,14.3,16.3,17.2,18.1/rA:42OO1N2CCCCCCCC3C3CC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s3s10;s1s2;s12;s11;s13;s13;s14;s3;s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258908 0.000000 5.291990 6.905647 0.000000 2.367991 4.148094 3.448688 0.000000 1.475859 2.734066 4.792355 1.542638 0.000000 3.743086 5.181884 3.520261 1.539940 2.511523 0.000000 2.421915 3.228446 5.968400 2.562825 1.530839 2.965333 0.000000 4.203870 5.468114 4.985901 2.539532 2.935179 1.533069 2.531357 0.000000 3.781470 4.500241 5.993093 2.984505 2.517653 2.532663 1.532339 1.534782 0.000000 2.882090 4.500889 2.443089 1.541587 2.528813 2.543223 3.910908 3.907520 4.393665 0.000000 4.130785 5.948797 1.363109 2.521181 3.864200 3.117062 5.076399 4.514399 5.379643 1.503541 0.000000 1.374679 1.207449 6.383879 3.640965 2.452252 4.920860 3.141094 5.302253 4.574042 3.949071 5.277571 0.000000 2.350562 2.478317 7.069819 4.649762 3.751644 6.082580 4.403351 6.507963 5.899835 4.751106 5.854638 1.524610 0.000000 4.459674 6.522805 2.426151 3.208901 4.523529 3.982719 5.590302 5.140508 6.045369 2.540847 1.411760 5.643351 5.914262 0.000000 3.394228 3.069990 7.328145 5.472094 4.672973 6.910945 5.585863 7.564085 7.004068 5.167237 6.229673 2.476020 1.528094 6.375843 0.000000 3.410119 3.061791 8.467362 5.754024 4.686525 7.089048 4.894335 7.232864 6.418489 6.111130 7.224257 2.476477 1.528051 7.206419 2.539435 0.000000 5.845142 7.916016 2.807363 4.472135 5.866553 4.978178 6.860586 6.094175 7.175123 3.807085 2.416849 7.027330 7.220191 1.394526 7.623167 8.492286 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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 1.13236 0.85927 0.94659 0.90303 1.09979 1.11634 1.22320 0.25436 0.32295 0.42302 1.13243 0.85923 0.97255 0.82922 1.19213 1.17064 1.05497 0.37841 0.33513 0.28737 1.15976 0.83028 0.88958 0.74638 0.93747 0.91447 1.07581 -0.12035 0.29244 0.29413 1.17432 0.81399 0.72379 0.58394 0.85408 0.87058 0.89674 0.03498 0.01851 0.11996 1.17446 0.81394 0.74485 0.56766 0.87041 0.73517 0.93732 0.04018 -0.01764 0.15486 1.17426 0.81418 0.72099 0.63691 0.90968 0.85688 0.90422 0.19111 0.06649 0.18080 1.17425 0.81416 0.72249 0.63524 0.91209 0.86452 0.90233 0.19068 0.07930 0.17785 1.17427 0.81424 0.72222 0.62733 0.86904 0.89752 0.89900 0.08407 0.14594 0.17751 1.17427 0.81425 0.72219 0.62578 0.86771 0.88139 0.91678 0.06695 0.13727 0.19982 1.17422 0.81407 0.71977 0.71378 0.88230 0.90254 0.90761 0.07653 0.18103 0.18402 1.17444 0.81391 0.76945 0.38128 0.90101 0.78912 0.86275 -0.11297 0.17131 0.07849 1.17458 0.81383 0.80781 0.23402 0.78754 0.88740 0.79469 0.09257 0.05174 0.11076 1.17428 0.81412 0.72583 0.58095 0.90280 0.84919 0.88705 0.08524 0.07175 0.08762 1.17434 0.81403 0.75331 0.51481 0.94019 0.80890 0.88789 0.11309 0.19270 0.13482 1.17422 0.81433 0.72648 0.68781 0.93183 0.89389 0.89677 0.23788 0.18115 0.16470 1.17422 0.81433 0.72645 0.68746 0.87426 0.92962 0.91866 0.14383 0.22872 0.21238 1.17441 0.81411 0.75946 0.50180 0.92663 0.79311 0.89441 -0.04283 0.21100 0.16416 1.17442 0.81414 0.76967 0.49278 0.89889 0.79617 0.89272 0.15271 0.20785 0.18349 1.17437 0.81415 0.75554 0.50232 0.94241 0.80723 0.87972 0.11005 0.17594 0.02777 0.51231 0.24662 0.51160 0.23387 0.51435 0.25630 0.51305 0.28518 0.51225 0.25090 0.51172 0.27618 0.51430 0.29412 0.51523 0.27924 0.51370 0.28331 0.51518 0.27885 0.50782 0.26539 0.50752 0.25601 0.50743 0.25579 0.51802 0.23159 0.51383 0.26235 0.51027 0.25294 0.51432 0.26232 0.51387 0.26339 0.51435 0.26141 0.51030 0.25317 0.51825 0.24385 0.51711 0.24322 0.51766 0.24841 -1.1025 1.1791 -3.1040 3.4986 -112.8990 -108.0220 -116.2608 0.7973 -0.2881 -2.2436 -0.5050 4.3719 -3.8669 0.7973 -0.2881 -2.2436 -122.9348 0.1874 6.3028 1.8034 44.3810 -38.4783 -17.9062 6.2896 -1.0657 12.8113 -5664.2514 -2485.6356 -565.7835 -94.5014 -92.7091 -23.2640 -53.1790 -19.2890 -48.0351 -1371.9012 -1135.6608 -494.3748 -49.6555 7.6642 -40.0700 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:15,16,8,9,17,19,6,14,7,18,10,13,4,11,5,12,3,2,1/E:(1,2)/CRV:5.3,6.3,8.3,10.3,14.3,16.3,17.2,18.1/rA:42OO1N2CCCCCCCC3C3CC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s3s10;s1s2;s12;s11;s13;s13;s14;s3;s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336200 0.000000 5.383268 6.920136 0.000000 2.447328 4.199916 3.456416 0.000000 1.507414 2.793747 4.811771 1.541382 0.000000 3.824762 5.185390 3.494849 1.553073 2.520280 0.000000 2.475840 3.344571 5.975722 2.567518 1.539256 2.972176 0.000000 4.313685 5.519230 4.967260 2.572040 2.961278 1.546046 2.548027 0.000000 3.854346 4.536007 5.992820 3.010096 2.539291 2.548418 1.547993 1.546517 0.000000 2.935792 4.534291 2.467979 1.557742 2.559451 2.577423 3.944717 3.957575 4.447720 0.000000 4.244537 6.026448 1.372779 2.561917 3.911972 3.148044 5.123178 4.561971 5.436013 1.516313 0.000000 1.398189 1.253973 6.444838 3.701384 2.481087 4.959886 3.216804 5.383531 4.621362 3.984098 5.379286 0.000000 2.415795 2.473180 7.273723 4.810495 3.822849 6.220687 4.499645 6.677488 5.991085 4.881477 6.095271 1.526780 0.000000 4.633079 6.700276 2.439805 3.289460 4.609452 4.052288 5.680520 5.235247 6.148282 2.558257 1.421386 5.837003 6.277197 0.000000 3.533530 3.034167 7.640957 5.706086 4.812186 7.100800 5.721282 7.765894 7.117551 5.402190 6.580392 2.514835 1.549611 6.854833 0.000000 3.446454 3.093864 8.656246 5.880539 4.720570 7.191467 4.940794 7.358499 6.456467 6.225066 7.450724 2.508354 1.552155 7.561600 2.556629 0.000000 6.035761 8.107623 2.838689 4.555732 5.957700 5.042605 6.949258 6.175922 7.270034 3.846001 2.447550 7.243825 7.626918 1.410883 8.155592 8.899017 0.000000 6.573409 8.236194 1.366277 4.620362 6.060083 4.555404 7.140830 5.905483 7.091526 3.724001 2.349285 7.687264 8.413012 2.762553 8.775142 9.793864 2.425314 0.000000 6.901424 8.807378 2.449600 5.118549 6.594522 5.263265 7.612641 6.482794 7.702144 4.311817 2.795943 8.084735 8.620190 2.433310 9.053116 9.955360 1.414802 1.412685 0.000000 2.627160 4.740632 3.826717 1.111232 2.152078 2.177583 2.795289 2.812111 3.371995 2.182363 2.742366 4.016198 4.890284 2.965028 5.950900 5.853572 4.183441 4.777985 4.973418 0.000000 2.122155 2.432044 4.937541 2.195968 1.108516 2.839647 2.181788 3.413640 2.847905 2.785689 4.247577 2.573393 4.050552 5.184839 4.758634 5.002305 6.519330 6.269544 6.995772 3.086574 0.000000 4.621047 6.169142 2.888856 2.183037 3.480202 1.105329 3.980832 2.195692 3.513273 2.795717 2.787592 5.839708 6.992925 3.609681 7.831573 8.035687 4.352244 3.726972 4.407859 2.512974 3.840173 0.000000 4.177810 5.093014 3.573579 2.181424 2.795697 1.109809 3.382357 2.183172 2.826849 2.789557 3.506090 5.098554 6.462045 4.664245 7.167218 7.483937 5.644502 4.733090 5.679489 3.090722 2.662235 1.770810 0.000000 2.734298 2.831630 6.891864 3.512752 2.171875 3.969839 1.105124 3.512398 2.197213 4.728543 6.029204 2.977710 4.246710 6.607933 5.447744 4.430426 7.923220 8.109732 8.612679 3.795004 2.473715 5.021339 4.197757 0.000000 2.654021 3.984411 6.233987 2.831777 2.164735 3.379394 1.108239 2.826497 2.185986 4.259214 5.250776 3.560296 4.568078 5.534098 5.951220 4.880941 6.748412 7.282885 7.555315 2.603712 3.083967 4.212659 4.060332 1.788203 0.000000 4.485512 6.001016 5.247522 2.850147 3.377580 2.182663 2.827794 1.109725 2.180657 4.286897 4.697519 5.671243 6.806105 5.072824 8.017402 7.406923 5.929843 6.037006 6.379690 2.637321 4.092689 2.516742 3.097325 3.842636 2.654229 0.000000 5.374572 6.408321 5.363187 3.527239 3.964225 2.186755 3.511056 1.106864 2.191593 4.758803 5.213336 6.388971 7.730620 5.955495 8.774121 8.399315 6.748563 6.192943 6.861710 3.822045 4.240233 2.530829 2.503538 4.359878 3.839931 1.780209 0.000000 4.216346 4.412129 6.123854 3.424755 2.823693 2.830093 2.184222 2.181520 1.109281 4.640528 5.727883 4.767062 6.242927 6.639999 7.195935 6.760209 7.777089 7.294262 8.076841 4.062017 2.682920 3.837181 2.656244 2.505990 3.098800 3.093860 2.501750 0.000000 4.651023 5.214023 6.994415 4.012380 3.496327 3.513958 2.183844 2.197113 1.106481 5.501470 6.429822 5.332771 6.627738 7.037072 7.847270 6.869557 8.110274 8.028419 8.573330 4.191585 3.849213 4.364525 3.841937 2.537835 2.504753 2.506024 2.546930 1.778474 0.000000 2.463249 4.098788 3.275051 2.173934 2.692355 3.511898 4.156321 4.735916 4.988141 1.105747 2.156932 3.365754 4.011199 2.768130 4.439962 5.438990 4.128083 4.424459 4.815769 2.553678 2.955476 3.829290 3.747157 4.783630 4.388196 4.976908 5.641272 5.215503 6.005401 0.000000 3.453394 4.512949 2.520689 2.188321 2.873273 2.762293 4.283430 4.210452 4.604198 1.105444 2.137951 4.242161 5.276602 3.431253 5.591668 6.644673 4.575254 3.878948 4.760954 3.092709 2.659281 3.053281 2.514925 4.956569 4.834260 4.781006 4.861909 4.530429 5.705655 1.792996 0.000000 2.386763 3.316941 6.877173 4.580154 3.894084 6.083355 4.633776 6.599501 6.128787 4.589605 5.608889 2.140326 1.104466 5.567615 2.186846 2.183124 6.861371 7.908750 7.955733 4.451278 4.351004 6.726322 6.475782 4.609544 4.496220 6.582714 7.688218 6.530535 6.781586 3.655858 5.182372 0.000000 4.093766 6.286276 3.420145 3.263583 4.360079 4.324648 5.360198 5.332342 6.060698 2.766806 2.181432 5.288309 5.550545 1.095755 6.235066 6.754460 2.185534 3.857727 3.435934 2.702845 5.077247 4.094282 5.042260 6.221821 5.069442 5.054678 6.189081 6.654290 6.890213 2.635006 3.797535 4.735718 0.000000 4.410821 4.062303 8.431024 6.608153 5.783313 8.056794 6.634623 8.708993 8.081746 6.265948 7.326443 3.476657 2.189049 7.438822 1.104905 2.779600 8.673268 9.488195 9.646852 6.734970 5.818458 8.741270 8.187316 6.352688 6.745387 8.877360 9.744060 8.224159 8.768823 5.240078 6.533338 2.549344 6.737018 0.000000 4.002360 2.785722 8.173132 6.152691 5.085245 7.423155 5.901520 8.025069 7.222787 5.917334 7.208788 2.748101 2.191088 7.645176 1.104144 2.821973 8.975991 9.378196 9.785855 6.535836 4.828409 8.240109 7.355924 5.465039 6.281905 8.389901 8.977323 7.156749 7.921207 5.060635 5.936042 3.101142 7.102609 1.793971 0.000000 3.537095 3.342465 6.861513 5.369870 4.705996 6.759766 5.854986 7.623068 7.153260 4.787172 5.876863 2.798778 2.210097 6.207338 1.104972 3.527990 7.463315 7.964766 8.278015 5.692094 4.584564 7.395833 6.769788 5.751158 6.144870 7.921215 8.602392 7.189951 7.995731 3.793068 4.907273 2.527800 5.698604 1.789940 1.789299 0.000000 4.333817 4.113244 9.348787 6.748954 5.700995 8.127427 5.969231 8.338978 7.500901 6.977400 8.103859 3.471825 2.190324 8.078281 2.791389 1.104849 9.358038 10.423560 10.481758 6.635644 6.016804 8.913254 8.459114 5.503904 5.814216 8.318949 9.399788 7.843340 7.901219 6.099089 7.446964 2.535305 7.202757 2.557498 3.170088 3.799972 0.000000 3.377148 3.415796 8.683925 5.674843 4.530115 6.910586 4.454345 6.880510 5.962363 6.266479 7.447328 2.775527 2.211823 7.486703 3.527504 1.105001 8.804839 9.791156 9.898918 5.510728 4.993736 7.753230 7.320647 3.956443 4.212487 6.813855 7.919275 6.402951 6.244788 5.594112 6.788570 2.529513 6.641669 3.797516 3.838885 4.390233 1.789731 0.000000 3.940141 2.869171 9.170722 6.338735 5.016925 7.534080 5.148887 7.643701 6.577415 6.713034 8.047496 2.756584 2.194086 8.315052 2.809859 1.104414 9.687455 10.378604 10.662551 6.463281 5.095872 8.460715 7.695164 4.443522 5.269967 7.814416 8.625039 6.730172 6.949346 5.992613 6.979270 3.099817 7.586770 3.131732 2.624677 3.836359 1.793162 1.791537 0.000000 6.600805 8.767411 3.934236 5.333745 6.673697 5.902572 7.578675 6.903609 7.981027 4.736800 3.445923 7.806556 8.027075 2.181857 8.594751 9.222918 1.095562 3.428225 2.186268 4.785513 7.333009 5.230138 6.598379 8.541196 7.239360 6.513800 7.506750 8.582315 8.751692 4.873627 5.553951 7.157727 2.528960 9.001771 9.491877 7.953123 9.584016 9.087147 10.090953 0.000000 7.464046 8.977922 2.089241 5.430416 6.834805 5.139816 7.889057 6.461741 7.684134 4.557149 3.320432 8.532104 9.329619 3.858467 9.627073 10.726269 3.430503 1.096601 2.186816 5.695750 6.928654 4.273573 5.150897 8.847025 8.113315 6.685134 6.587862 7.780993 8.611810 5.319089 4.501940 8.887171 4.953142 10.372280 10.164830 8.782282 11.386691 10.745198 11.255272 4.353724 0.000000 7.976626 9.901017 3.428085 6.178425 7.669528 6.233464 8.643107 7.386363 8.672959 5.405232 3.889841 9.166295 9.662471 3.438093 10.077292 10.989643 2.194398 2.181837 1.094647 5.987900 8.077647 5.307908 6.645690 9.660859 8.548173 7.232781 7.683019 9.059667 9.506044 5.895741 5.822225 8.962227 4.361806 10.631101 10.830857 9.286149 11.482436 10.921123 11.721150 2.543355 2.527737 0.000000 0.5099903 0.1985902 0.1570271 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= 231 231 231 231 231 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64729 LenC2= 11342 LenP2D= 35901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.29D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 230 230 230 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -827.196598612621 -827.256172133153 -0.059573520532 -827.495625739756 -0.239453606603 -826.459014989480 1.036610750277 -827.491160793038 -1.032145803558 -827.610581787963 -0.119420994925 -827.611823541144 -0.001241753181 -827.612057519515 -0.000233978371 -827.612111411339 -0.000053891823 -827.612117714334 -0.000006302996 -827.612047849836 0.000069864498 -827.612047899251 -0.000000049414 -827.612048089871 -0.000000190621 -827.612048171055 -0.000000081184 -827.612048195422 -0.000000024367 -827.612048196227 -0.000000000805 -827.612048196326 -0.000000000098 -827.612048196313 0.000000000013 -827.612048196 18 8.240966069493e+02 -4.820801847668e+03 1.722274465616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.33739224e-01 4.63895797e-01 -1.22119030e+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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011767875 0.008248005 -0.011252889 0.040912976 -0.030108026 0.049244897 -0.001622327 -0.003891044 0.006841573 0.003244438 -0.004458468 0.004810087 -0.003991571 0.001520993 -0.008360362 -0.008775918 -0.000032380 -0.002526393 0.008920165 -0.003961388 0.002760405 -0.004228894 -0.007296992 -0.000546630 0.002824207 -0.008486425 -0.001906161 0.006891101 0.007628433 0.006839701 0.002443193 0.000985290 0.007210787 -0.030232153 0.033510537 -0.043906498 -0.004592922 0.000106604 -0.004042146 0.005565589 -0.001961669 0.000547271 0.002591835 0.006925144 0.006362581 0.009134829 0.000432012 -0.003116304 -0.001841580 0.005921796 -0.010728662 -0.002934330 -0.002524645 0.003702837 -0.008766024 -0.000331825 0.002123333 0.002255495 -0.002385307 0.004973866 -0.002464124 -0.003024691 -0.001752733 0.000582698 0.000251834 0.000046284 0.002032921 0.000277600 0.001271290 -0.001589397 0.000402316 0.000717745 -0.003725950 0.001518985 -0.000115108 0.000746934 0.001591387 -0.001506348 -0.000309788 -0.000858618 0.000248877 -0.000939748 0.000623617 0.001350912 0.000707326 -0.000348732 -0.000359206 -0.001366063 -0.002292449 -0.003141225 -0.003650881 -0.000946634 -0.005049245 0.006333610 -0.005285443 0.008257260 0.004904254 0.001488419 -0.002379954 0.001502963 0.004857343 -0.003400652 0.002719191 -0.002687670 0.001866186 -0.005550682 0.000490145 0.002148082 0.000747635 0.005651044 -0.002271476 -0.001026818 -0.003936601 -0.004225165 0.001400272 -0.001334745 0.003830696 -0.000650918 0.002278772 -0.003350150 -0.000518304 0.000123484 -0.000210082 -0.005915362 0.001319994 -0.001007281 0.049244897 0.009401987 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -827.622077383720 -827.622102252899 -0.000024869179 -827.622166544177 -0.000064291278 -827.622165044862 0.000001499316 -827.622167008072 -0.000001963211 -827.622167007737 0.000000000336 -827.622167038770 -0.000000031033 -827.622167042880 -0.000000004110 -827.622167042925 -0.000000000046 -827.622167042931 -0.000000000006 -827.622167043 10 8.233917485081e+02 -4.782069898701e+03 1.703365992140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 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 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 -18.798168 -18.752672 -13.995385 -10.018691 -9.951948 -9.944766 -9.936187 -9.926198 -9.918496 -9.917259 -9.915572 -9.907074 -9.893319 -9.893106 -9.892572 -9.890087 -9.889999 -9.888479 -9.888195 -0.997543 -0.921647 -0.863191 -0.763001 -0.731076 -0.729100 -0.716910 -0.679842 -0.671333 -0.621836 -0.619225 -0.585491 -0.571535 -0.556818 -0.539392 -0.522837 -0.500937 -0.486015 -0.462288 -0.447187 -0.438375 -0.423537 -0.418609 -0.405668 -0.399109 -0.392908 -0.388379 -0.386945 -0.376154 -0.369040 -0.360156 -0.353406 -0.348892 -0.345813 -0.341998 -0.330252 -0.327850 -0.320706 -0.311536 -0.310098 -0.299646 -0.297992 -0.293393 -0.288197 -0.277060 -0.273545 -0.267357 -0.257431 -0.246427 -0.229220 -0.219431 -0.199939 -0.060708 -0.049967 -0.039892 0.052490 0.074038 0.087304 0.092054 0.101514 0.107113 0.109905 0.110748 0.113608 0.121921 0.122731 0.125112 0.127881 0.130315 0.133774 0.145464 0.150303 0.152225 0.156431 0.164372 0.168717 0.169300 0.178853 0.181274 0.185028 0.186236 0.188743 0.194379 0.195568 0.202191 0.204654 0.214829 0.216347 0.221364 0.226008 0.227668 0.236672 0.242150 0.249455 0.254517 0.262644 0.271482 0.275217 0.284028 0.291450 0.294441 0.298279 0.315127 0.318447 0.321034 0.323468 0.331758 0.337391 0.341205 0.345441 0.348350 0.355149 0.359707 0.366917 0.371333 0.384855 0.389923 0.391526 0.399692 0.405342 0.413859 0.415561 0.422710 0.430151 0.434973 0.445292 0.451619 0.455154 0.477852 0.481386 0.486965 0.498246 0.510770 0.518398 0.529595 0.541612 0.562219 0.566075 0.581616 0.587339 0.603089 0.631307 0.639960 0.653173 0.661051 0.688867 0.694756 0.704052 0.715871 0.740521 0.751313 0.782718 0.794737 0.843722 0.850401 0.872532 0.880720 0.883649 0.893080 0.918823 0.920406 0.934066 0.950214 0.961088 0.965573 0.985051 1.004658 1.017563 1.031128 1.042630 1.062136 1.080263 1.085212 1.096814 1.102810 1.118004 1.119249 1.134377 1.138354 1.152714 1.166121 1.174493 1.189098 1.195541 1.219867 1.232766 1.251266 1.267501 1.279998 1.323715 1.389810 1.412216 1.433007 1.460387 1.502662 1.521974 1.724205 1.799973 22.355627 22.404615 22.466649 22.509339 22.551034 22.577194 22.590682 22.609511 22.618367 22.627322 22.657683 22.668014 22.683641 22.700203 22.714253 22.729738 31.547622 41.543260 41.566195 29.115338 29.116951 22.045849 15.956624 15.958858 15.955554 15.955596 15.955956 15.958024 15.955467 15.954246 15.957520 15.956986 15.957985 15.955378 15.957182 15.958221 15.957303 15.957184 2.478893 2.799000 1.813360 1.385659 1.692020 1.431500 1.496481 1.550925 1.504653 1.537680 1.351951 1.589674 1.538830 1.498492 1.504331 1.430061 1.082797 1.718774 1.052779 1.264224 1.391941 1.188941 1.308648 1.283570 1.206563 1.137614 1.517433 1.435487 1.129580 1.252210 1.233865 1.200497 1.328054 1.402376 1.109773 1.253236 1.275930 1.298637 1.452932 1.303749 1.381132 1.223141 1.253133 1.548490 1.235389 1.663008 1.415658 1.312707 2.036088 1.361494 2.370259 1.876033 1.603342 1.461308 2.306891 2.022931 1.654597 1.364005 1.139914 1.096978 1.261848 1.246203 1.123885 1.068977 1.144537 1.180533 1.159765 1.291514 1.140871 1.197954 1.244257 1.122343 1.257776 1.284317 1.313546 1.480387 1.235868 1.262002 1.302916 1.314270 1.201806 1.080723 1.324721 1.282608 1.407393 1.340004 1.340387 1.361036 1.419089 1.114458 1.422232 1.325606 1.575058 1.601372 1.321923 1.408953 1.353892 1.607059 1.398887 1.478758 1.696194 1.460589 1.604255 1.495805 1.309387 1.458426 1.741960 1.332116 1.689170 1.802970 1.563608 1.768547 1.597773 2.265577 1.412436 1.703842 1.824583 1.916824 2.275692 2.361060 2.086318 2.046579 1.991631 2.316110 2.169908 1.927132 1.955014 2.222959 2.672246 2.333369 2.139387 2.267959 2.342698 2.459575 2.320780 2.354013 2.299110 2.123610 2.352313 2.200771 2.615180 1.838041 2.008629 1.959047 2.273755 2.216180 1.920534 2.216915 2.307508 1.972664 2.571023 2.305333 2.173116 2.827374 2.946459 2.682450 2.825983 2.769580 2.882317 2.966902 2.886568 2.888647 3.118597 3.027872 3.055348 2.942816 2.697031 2.944888 2.906012 3.042705 2.695729 2.780983 2.722082 2.704458 2.666396 2.610506 2.699455 2.827439 2.627231 2.744529 2.665270 2.680031 2.742232 2.656094 2.695309 2.735770 2.727077 2.736615 2.882694 2.858383 3.106072 2.865251 2.992282 2.979032 3.774753 3.180174 5.168903 5.203018 57.407554 57.406607 57.416762 57.410253 57.407973 57.405020 57.410059 57.407421 57.400137 57.394711 57.377258 57.366055 57.386008 57.398066 57.389238 57.382877 80.068853 105.847463 105.839960 8.233917485081D+02 PT5469.600S 2017-12-18T05:30:35.000+01:00 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 O O N C C C C C C C C C C C C C C C C H H H H H H H 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H 1S|2S|42 H 1S|2S 1.13242 0.85923 0.94923 0.91856 1.08611 1.11154 1.21181 0.26912 0.33967 0.41780 1.13253 0.85916 0.97527 0.85370 1.17486 1.16571 1.03814 0.39932 0.35558 0.29410 1.15979 0.83026 0.89036 0.75688 0.93771 0.90496 1.07296 -0.10591 0.29297 0.29059 1.17434 0.81401 0.72345 0.58693 0.84989 0.86395 0.90089 0.03011 0.01128 0.12983 1.17449 0.81394 0.74366 0.57445 0.86406 0.72568 0.94070 0.02701 -0.01346 0.14746 1.17429 0.81418 0.72130 0.64208 0.91098 0.84784 0.90177 0.19343 0.06378 0.17841 1.17427 0.81417 0.72333 0.63694 0.91344 0.85473 0.90099 0.19419 0.07299 0.17510 1.17430 0.81425 0.72197 0.63366 0.86355 0.89277 0.89912 0.08258 0.13934 0.18070 1.17430 0.81426 0.72237 0.63176 0.86295 0.87569 0.91590 0.06862 0.13580 0.19598 1.17424 0.81408 0.72037 0.71462 0.87316 0.89923 0.91465 0.07319 0.17777 0.19110 1.17447 0.81393 0.76862 0.39370 0.90025 0.78153 0.85620 -0.11326 0.17773 0.07270 1.17469 0.81386 0.80886 0.25910 0.77183 0.86873 0.78153 0.08715 0.05657 0.10776 1.17431 0.81412 0.72576 0.59383 0.89295 0.84645 0.88862 0.08996 0.08027 0.09251 1.17438 0.81405 0.75296 0.53008 0.93160 0.80349 0.88364 0.09896 0.20552 0.13585 1.17426 0.81435 0.72586 0.69479 0.92595 0.88948 0.88755 0.23577 0.18174 0.15937 1.17426 0.81434 0.72631 0.69447 0.86249 0.92435 0.91446 0.14647 0.22089 0.21079 1.17444 0.81414 0.75961 0.51259 0.91954 0.78416 0.89148 -0.03356 0.21231 0.15744 1.17444 0.81416 0.77005 0.49512 0.89128 0.79293 0.89433 0.14583 0.21166 0.18354 1.17440 0.81418 0.75537 0.51249 0.93795 0.79878 0.87539 0.11693 0.17737 0.02265 0.51506 0.25694 0.51124 0.24880 0.51442 0.25419 0.51214 0.28940 0.51306 0.25377 0.51169 0.28364 0.51321 0.29715 0.51448 0.28160 0.51282 0.28593 0.51464 0.27947 0.50981 0.25936 0.50956 0.25846 0.51422 0.25068 0.51436 0.24219 0.51054 0.27251 0.50776 0.25491 0.51089 0.26877 0.51051 0.27080 0.51090 0.26696 0.50813 0.25744 0.51526 0.24922 0.51674 0.24485 0.51364 0.25611 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 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.295481 -0.248365 -0.030558 -0.084669 0.002002 -0.448071 -0.460147 -0.402241 -0.397629 -0.552420 0.174127 0.269934 -0.198791 -0.330530 -0.689123 -0.688843 -0.192157 -0.373338 -0.185510 0.227996 0.239958 0.231389 0.198467 0.233169 0.204678 0.189642 0.203924 0.201251 0.205899 0.230832 0.231977 0.235105 0.243452 0.216953 0.237326 0.220341 0.218693 0.222137 0.234432 0.235526 0.238412 0.230251 0.00000 -5.05395523e-01 4.01388528e-01 -1.27931325e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2846 1.0202 -3.2517 3.6420 -110.5278 -107.9305 -117.0721 1.2915 -0.5193 -2.1466 1.3156 3.9130 -5.2286 1.2915 -0.5193 -2.1466 -119.6363 -3.0951 7.6016 6.5879 44.1277 -39.1052 -19.4859 5.6501 -0.2339 13.5297 -5959.2594 -2446.6035 -576.3878 -130.5155 -115.5764 -72.1741 -63.9479 -49.6585 -61.8229 -1436.3791 -1205.4602 -491.9268 -63.8837 -4.7801 -60.9922 0 -827.622167 8.479E-9 4.29E-6 0.9781407,2.9092172,-3.8873579,0.9601924,-0.3861152,-1.595909 C01 [X(C16H23N1O2)] -0.5053955 0.4013885 -1.2793132 @ -0.000004881 0.000008366 -0.000007546 0.000005537 -0.000012149 0.000012304 0.000001710 0.000002342 -0.000000801 -0.000005017 -0.000008245 0.000003637 0.000001580 -0.000008836 0.000005951 -0.000001952 0.000007150 -0.000004486 0.000001697 -0.000005769 0.000001879 -0.000002327 -0.000004436 -0.000001056 -0.000000893 0.000005502 -0.000001156 0.000003950 0.000008037 0.000000350 -0.000003559 -0.000004520 0.000000095 -0.000001640 -0.000002486 -0.000003898 0.000019064 0.000016069 0.000005760 -0.000001582 0.000004948 0.000001029 -0.000002850 -0.000010490 -0.000007905 -0.000008808 -0.000005570 0.000004471 0.000003433 0.000002325 -0.000001998 0.000001650 0.000004385 -0.000002508 0.000000759 0.000000836 0.000002562 -0.000000384 0.000001139 -0.000003494 -0.000001089 0.000001559 0.000000467 0.000000648 0.000001933 -0.000000706 -0.000000219 -0.000000959 -0.000000904 -0.000001606 -0.000001099 -0.000000314 -0.000002827 0.000001073 -0.000002915 -0.000000930 0.000002676 -0.000001764 -0.000000305 0.000001143 -0.000002338 -0.000003049 -0.000000672 -0.000001344 -0.000000036 0.000001616 -0.000002511 -0.000001341 -0.000002133 -0.000002876 -0.000001666 -0.000002353 0.000000349 -0.000002647 -0.000001683 -0.000000868 0.000001180 0.000001895 0.000000867 0.000000906 -0.000001428 0.000003641 0.000001287 0.000000226 0.000005306 0.000001014 -0.000001943 0.000002155 0.000002871 -0.000001264 0.000003087 -0.000000412 -0.000000178 0.000000315 0.000000664 -0.000004291 -0.000000954 0.000001680 0.000002639 0.000000363 -0.000000861 0.000001256 -0.000001724 0.000001250 0.000003390 -0.000000523 238.17669999999987 AuxInfo=1/0/N:15,16,8,9,17,19,6,14,7,18,10,13,4,11,5,12,3,2,1/E:(1,2)/CRV:5.3,6.3,8.3,10.3,14.3,16.3,17.2,18.1/rA:42OO1N2CCCCCCCC3C3CC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s3s10;s1s2;s12;s11;s13;s13;s14;s3;s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000234828 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:15,16,8,9,17,19,6,14,7,18,10,13,4,11,5,12,3,2,1/E:(1,2)/CRV:5.3,6.3,8.3,10.3,14.3,16.3,17.2,18.1/rA:42OO1N2CCCCCCCC3C3CC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s3s10;s1s2;s12;s11;s13;s13;s14;s3;s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28649.inp" -scrdir="/scratch/" chk=000234828-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 000234828 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000166 0.000043 0.108039 0.026647 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.184956e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1427.6899897894 236 548 236 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:15,16,8,9,17,19,6,14,7,18,10,13,4,11,5,12,3,2,1/E:(1,2)/CRV:5.3,6.3,8.3,10.3,14.3,16.3,17.2,18.1/rA:42OO1N2CCCCCCCC3C3CC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s3s10;s1s2;s12;s11;s13;s13;s14;s3;s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336201 0.000000 5.383268 6.920136 0.000000 2.447328 4.199916 3.456416 0.000000 1.507414 2.793748 4.811770 1.541381 0.000000 3.824762 5.185390 3.494849 1.553073 2.520280 0.000000 2.475840 3.344571 5.975722 2.567518 1.539256 2.972176 0.000000 4.313686 5.519231 4.967260 2.572041 2.961279 1.546046 2.548027 0.000000 3.854346 4.536006 5.992819 3.010096 2.539291 2.548418 1.547993 1.546517 0.000000 2.935792 4.534292 2.467979 1.557741 2.559450 2.577422 3.944717 3.957575 4.447719 0.000000 4.244538 6.026449 1.372779 2.561918 3.911972 3.148044 5.123178 4.561972 5.436013 1.516314 0.000000 1.398189 1.253973 6.444838 3.701383 2.481087 4.959886 3.216804 5.383531 4.621362 3.984099 5.379286 0.000000 2.415795 2.473181 7.273723 4.810495 3.822849 6.220687 4.499645 6.677488 5.991085 4.881477 6.095271 1.526780 0.000000 4.633079 6.700277 2.439805 3.289461 4.609452 4.052288 5.680521 5.235248 6.148282 2.558258 1.421386 5.837003 6.277197 0.000000 3.533530 3.034168 7.640957 5.706085 4.812186 7.100800 5.721282 7.765895 7.117551 5.402191 6.580392 2.514835 1.549611 6.854833 0.000000 3.446453 3.093865 8.656245 5.880539 4.720570 7.191467 4.940793 7.358499 6.456467 6.225066 7.450724 2.508354 1.552155 7.561600 2.556629 0.000000 6.035762 8.107624 2.838690 4.555733 5.957700 5.042605 6.949259 6.175922 7.270034 3.846002 2.447550 7.243825 7.626919 1.410883 8.155593 8.899017 0.000000 6.573409 8.236194 1.366277 4.620362 6.060083 4.555404 7.140829 5.905483 7.091525 3.724001 2.349284 7.687264 8.413012 2.762552 8.775141 9.793863 2.425314 0.000000 6.901424 8.807378 2.449600 5.118548 6.594521 5.263265 7.612640 6.482793 7.702143 4.311816 2.795942 8.084734 8.620190 2.433309 9.053116 9.955359 1.414802 1.412685 0.000000 2.627161 4.740632 3.826717 1.111232 2.152078 2.177583 2.795289 2.812112 3.371995 2.182363 2.742366 4.016198 4.890284 2.965029 5.950900 5.853572 4.183441 4.777984 4.973417 0.000000 2.122155 2.432044 4.937541 2.195968 1.108516 2.839646 2.181788 3.413640 2.847904 2.785688 4.247577 2.573393 4.050553 5.184839 4.758634 5.002304 6.519330 6.269544 6.995771 3.086574 0.000000 4.621048 6.169143 2.888856 2.183038 3.480202 1.105330 3.980832 2.195692 3.513273 2.795717 2.787592 5.839708 6.992925 3.609682 7.831574 8.035687 4.352244 3.726972 4.407858 2.512974 3.840174 0.000000 4.177811 5.093014 3.573579 2.181424 2.795697 1.109809 3.382357 2.183172 2.826849 2.789557 3.506091 5.098554 6.462046 4.664246 7.167219 7.483937 5.644503 4.733090 5.679488 3.090722 2.662236 1.770810 0.000000 2.734297 2.831630 6.891864 3.512752 2.171875 3.969838 1.105123 3.512398 2.197213 4.728543 6.029204 2.977709 4.246710 6.607933 5.447744 4.430426 7.923220 8.109732 8.612678 3.795004 2.473714 5.021339 4.197757 0.000000 2.654021 3.984412 6.233987 2.831777 2.164735 3.379394 1.108239 2.826497 2.185986 4.259214 5.250777 3.560297 4.568078 5.534098 5.951221 4.880942 6.748412 7.282885 7.555314 2.603712 3.083967 4.212660 4.060333 1.788203 0.000000 4.485513 6.001017 5.247522 2.850148 3.377581 2.182664 2.827795 1.109726 2.180657 4.286897 4.697519 5.671244 6.806105 5.072824 8.017403 7.406924 5.929843 6.037006 6.379689 2.637321 4.092689 2.516743 3.097325 3.842637 2.654230 0.000000 5.374573 6.408321 5.363186 3.527240 3.964226 2.186755 3.511056 1.106864 2.191594 4.758803 5.213337 6.388971 7.730621 5.955495 8.774122 8.399315 6.748564 6.192943 6.861709 3.822045 4.240233 2.530829 2.503538 4.359878 3.839931 1.780210 0.000000 4.216346 4.412129 6.123853 3.424755 2.823693 2.830093 2.184222 2.181520 1.109281 4.640527 5.727883 4.767062 6.242928 6.639999 7.195935 6.760210 7.777090 7.294262 8.076840 4.062017 2.682920 3.837181 2.656244 2.505990 3.098801 3.093861 2.501750 0.000000 4.651023 5.214023 6.994415 4.012380 3.496327 3.513958 2.183844 2.197113 1.106481 5.501469 6.429823 5.332770 6.627738 7.037072 7.847270 6.869557 8.110274 8.028419 8.573329 4.191585 3.849212 4.364525 3.841937 2.537835 2.504753 2.506024 2.546930 1.778474 0.000000 2.463250 4.098788 3.275051 2.173934 2.692355 3.511898 4.156321 4.735917 4.988141 1.105748 2.156933 3.365754 4.011199 2.768130 4.439962 5.438989 4.128084 4.424459 4.815769 2.553679 2.955475 3.829290 3.747157 4.783630 4.388197 4.976909 5.641272 5.215503 6.005401 0.000000 3.453394 4.512948 2.520689 2.188320 2.873272 2.762292 4.283429 4.210452 4.604197 1.105443 2.137951 4.242160 5.276601 3.431253 5.591668 6.644673 4.575254 3.878948 4.760954 3.092708 2.659280 3.053282 2.514926 4.956569 4.834260 4.781007 4.861910 4.530428 5.705655 1.792995 0.000000 2.386762 3.316941 6.877173 4.580153 3.894084 6.083355 4.633776 6.599501 6.128787 4.589605 5.608889 2.140325 1.104466 5.567615 2.186846 2.183124 6.861371 7.908750 7.955733 4.451278 4.351003 6.726322 6.475783 4.609543 4.496220 6.582714 7.688218 6.530535 6.781586 3.655858 5.182372 0.000000 4.093766 6.286277 3.420145 3.263583 4.360079 4.324648 5.360198 5.332343 6.060698 2.766806 2.181432 5.288309 5.550545 1.095755 6.235066 6.754460 2.185534 3.857726 3.435933 2.702846 5.077247 4.094282 5.042260 6.221821 5.069443 5.054679 6.189081 6.654290 6.890213 2.635006 3.797535 4.735718 0.000000 4.410821 4.062303 8.431024 6.608152 5.783313 8.056794 6.634622 8.708994 8.081745 6.265948 7.326444 3.476657 2.189049 7.438822 1.104905 2.779600 8.673268 9.488195 9.646852 6.734970 5.818458 8.741271 8.187317 6.352688 6.745387 8.877361 9.744060 8.224160 8.768823 5.240079 6.533338 2.549345 6.737019 0.000000 4.002359 2.785722 8.173132 6.152691 5.085245 7.423154 5.901519 8.025069 7.222787 5.917334 7.208788 2.748101 2.191087 7.645176 1.104144 2.821972 8.975991 9.378195 9.785854 6.535836 4.828409 8.240109 7.355924 5.465038 6.281905 8.389901 8.977323 7.156749 7.921207 5.060635 5.936041 3.101142 7.102609 1.793971 0.000000 3.537094 3.342465 6.861513 5.369869 4.705995 6.759765 5.854985 7.623068 7.153259 4.787172 5.876863 2.798777 2.210096 6.207338 1.104972 3.527989 7.463315 7.964765 8.278015 5.692093 4.584563 7.395833 6.769788 5.751158 6.144870 7.921215 8.602392 7.189950 7.995730 3.793067 4.907272 2.527800 5.698604 1.789940 1.789300 0.000000 4.333816 4.113245 9.348787 6.748953 5.700995 8.127427 5.969230 8.338978 7.500901 6.977401 8.103859 3.471825 2.190324 8.078281 2.791390 1.104849 9.358038 10.423560 10.481758 6.635644 6.016804 8.913254 8.459114 5.503903 5.814216 8.318949 9.399789 7.843340 7.901219 6.099089 7.446964 2.535305 7.202757 2.557498 3.170088 3.799971 0.000000 3.377147 3.415796 8.683925 5.674842 4.530115 6.910586 4.454344 6.880510 5.962363 6.266479 7.447329 2.775527 2.211824 7.486703 3.527504 1.105001 8.804839 9.791155 9.898917 5.510728 4.993736 7.753230 7.320647 3.956443 4.212488 6.813855 7.919275 6.402951 6.244788 5.594112 6.788569 2.529513 6.641668 3.797516 3.838884 4.390232 1.789731 0.000000 3.940140 2.869171 9.170722 6.338734 5.016925 7.534079 5.148887 7.643702 6.577414 6.713033 8.047496 2.756583 2.194086 8.315052 2.809859 1.104414 9.687455 10.378603 10.662550 6.463280 5.095871 8.460715 7.695165 4.443521 5.269968 7.814416 8.625040 6.730172 6.949346 5.992613 6.979269 3.099817 7.586769 3.131731 2.624677 3.836358 1.793162 1.791537 0.000000 6.600805 8.767410 3.934236 5.333745 6.673696 5.902571 7.578674 6.903608 7.981026 4.736800 3.445923 7.806556 8.027075 2.181856 8.594750 9.222917 1.095561 3.428224 2.186268 4.785513 7.333009 5.230137 6.598379 8.541195 7.239360 6.513799 7.506750 8.582315 8.751691 4.873626 5.553950 7.157727 2.528959 9.001771 9.491876 7.953122 9.584015 9.087147 10.090952 0.000000 7.464046 8.977923 2.089242 5.430417 6.834805 5.139817 7.889057 6.461741 7.684134 4.557149 3.320432 8.532104 9.329620 3.858467 9.627074 10.726269 3.430503 1.096602 2.186816 5.695751 6.928654 4.273573 5.150897 8.847025 8.113315 6.685134 6.587862 7.780993 8.611810 5.319089 4.501941 8.887171 4.953143 10.372280 10.164830 8.782282 11.386692 10.745198 11.255272 4.353724 0.000000 7.976626 9.901017 3.428085 6.178425 7.669528 6.233464 8.643107 7.386363 8.672959 5.405231 3.889840 9.166295 9.662471 3.438093 10.077292 10.989642 2.194397 2.181836 1.094647 5.987900 8.077647 5.307908 6.645690 9.660859 8.548172 7.232781 7.683019 9.059666 9.506044 5.895740 5.822225 8.962226 4.361806 10.631101 10.830856 9.286148 11.482436 10.921123 11.721149 2.543355 2.527736 0.000000 C16H23NO2 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 0 238.17669999999987 AuxInfo=1/0/N:15,16,8,9,17,19,6,14,7,18,10,13,4,11,5,12,3,2,1/E:(1,2)/CRV:5.3,6.3,8.3,10.3,14.3,16.3,17.2,18.1/rA:42OO1N2CCCCCCCC3C3CC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s3s10;s1s2;s12;s11;s13;s13;s14;s3;s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5099903 0.1985902 0.1570271 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= 12880 NPrTT= 64729 LenC2= 11342 LenP2D= 35901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.29D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 230 230 231 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -827.218093385948 -827.226412536042 -0.008319150094 -827.449042377934 -0.222629841892 -826.693042301410 0.756000076524 -827.553731426159 -0.860689124749 -827.618615361501 -0.064883935343 -827.621978000171 -0.003362638669 -827.622151098336 -0.000173098165 -827.622172460247 -0.000021361912 -827.622239522286 -0.000067062039 -827.622238883787 0.000000638499 -827.622239978936 -0.000001095149 -827.622240026045 -0.000000047109 -827.622240088532 -0.000000062487 -827.622240092637 -0.000000004105 -827.622240092791 -0.000000000155 -827.622240092796 -0.000000000005 -827.622240093 17 8.233914191246e+02 -4.782069764997e+03 1.703366115990e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907419. IVT= 188950 IEndB= 188950 NGot= 939524096 MDV= 548272586 LenX= 548272586 LenY= 548216449 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730738. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 2.79D+02 7.84D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 7.63D+01 1.93D+00. 126 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 2.14D-01 4.67D-02. 126 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 4.50D-05 4.84D-04. 65 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 6.11D-09 1.02D-05. 4 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 5.45D-13 5.96D-08. 1 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 4.23D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 574 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.444 2.794 166.713 -0.248 -12.466 150.022 351.202 10.104 249.296 -10.685 -50.917 303.721 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3517.700S 2017-12-18T05:45:36.000+01:00 -18.79817 -18.75267 -13.99538 -10.01868 -9.95196 -9.94477 -9.93618 -9.92619 -9.91849 -9.91725 -9.91557 -9.90708 -9.89333 -9.89311 -9.89257 -9.89009 -9.89001 -9.88849 -9.88820 -0.99754 -0.92164 -0.86319 -0.76301 -0.73108 -0.72910 -0.71691 -0.67984 -0.67133 -0.62183 -0.61922 -0.58549 -0.57154 -0.55682 -0.53939 -0.52284 -0.50093 -0.48602 -0.46229 -0.44719 -0.43838 -0.42355 -0.41861 -0.40566 -0.39911 -0.39290 -0.38838 -0.38694 -0.37615 -0.36904 -0.36015 -0.35340 -0.34889 -0.34581 -0.34200 -0.33025 -0.32785 -0.32070 -0.31153 -0.31010 -0.29964 -0.29799 -0.29339 -0.28819 -0.27706 -0.27354 -0.26736 -0.25743 -0.24643 -0.22922 -0.21943 -0.19994 -0.06071 -0.04996 -0.03989 0.05248 0.07404 0.08731 0.09207 0.10152 0.10711 0.10991 0.11075 0.11361 0.12193 0.12273 0.12512 0.12788 0.13031 0.13378 0.14546 0.15030 0.15223 0.15643 0.16438 0.16872 0.16931 0.17885 0.18128 0.18503 0.18624 0.18874 0.19438 0.19558 0.20221 0.20465 0.21483 0.21635 0.22137 0.22602 0.22767 0.23668 0.24215 0.24947 0.25452 0.26266 0.27157 0.27523 0.28405 0.29146 0.29444 0.29828 0.31512 0.31845 0.32105 0.32346 0.33175 0.33740 0.34121 0.34544 0.34837 0.35515 0.35973 0.36691 0.37135 0.38488 0.38998 0.39153 0.39971 0.40534 0.41386 0.41557 0.42273 0.43014 0.43497 0.44529 0.45162 0.45515 0.47785 0.48141 0.48696 0.49825 0.51077 0.51841 0.52959 0.54161 0.56223 0.56610 0.58158 0.58734 0.60308 0.63127 0.63993 0.65316 0.66101 0.68885 0.69475 0.70403 0.71589 0.74050 0.75131 0.78273 0.79475 0.84371 0.85040 0.87253 0.88071 0.88366 0.89309 0.91883 0.92042 0.93407 0.95022 0.96109 0.96557 0.98505 1.00465 1.01755 1.03113 1.04263 1.06214 1.08028 1.08523 1.09681 1.10281 1.11801 1.11925 1.13438 1.13836 1.15272 1.16613 1.17451 1.18911 1.19554 1.21987 1.23277 1.25127 1.26751 1.28000 1.32371 1.38981 1.41222 1.43301 1.46039 1.50270 1.52198 1.72421 1.80000 22.35563 22.40462 22.46665 22.50934 22.55103 22.57720 22.59068 22.60951 22.61837 22.62733 22.65768 22.66801 22.68363 22.70020 22.71425 22.72974 31.54763 41.54326 41.56620 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 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.295559 -0.248404 -0.030740 -0.084801 0.001890 -0.448095 -0.460176 -0.402221 -0.397624 -0.552494 0.174374 0.270134 -0.198790 -0.330697 -0.689100 -0.688907 -0.192157 -0.373150 -0.185568 0.228051 0.239965 0.231399 0.198516 0.233177 0.204727 0.189666 0.203924 0.201275 0.205907 0.230876 0.231990 0.235082 0.243485 0.216948 0.237317 0.220339 0.218714 0.222137 0.234442 0.235523 0.238378 0.230247 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 N C C C C C C C C C C C C C C C C -0.295559 -0.248404 -0.030740 0.143250 0.241855 -0.018181 -0.022272 -0.008630 0.009558 -0.089628 0.174374 0.270134 0.036292 -0.087212 -0.014497 -0.013614 0.043367 -0.134772 0.044679 0.00000 -5.11171439e-01 -3.78016254e-01 1.28424437e+00 2.24443692e+02 2.79379937e+00 1.66713168e+02 -2.48160765e-01 -1.24664564e+01 1.50022333e+02 -12.6195 0.0007 0.0009 0.0010 6.4184 7.5833 11.7917 22.9861 31.0432 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.2275 22.8382 31.0170 36.9472 57.1931 68.3769 81.5843 128.0481 162.8987 184.4246 198.4693 204.2712 225.4597 239.9092 256.2174 287.0121 309.3827 341.1863 359.9746 388.8795 398.5801 406.4358 425.2185 441.5649 485.4169 544.4244 569.6462 596.8447 624.3478 642.5317 716.1167 750.9834 763.9883 790.3130 803.2041 819.4100 828.2411 841.8010 875.5372 885.2683 898.5179 911.0318 925.2174 926.9999 954.9719 958.7459 964.1051 964.7448 972.4717 999.4218 1040.0050 1051.1073 1057.0854 1061.6624 1085.0525 1097.6463 1101.5943 1105.7595 1109.6931 1116.5413 1137.3479 1163.4550 1174.3664 1183.4584 1208.1763 1241.3146 1245.6672 1251.3395 1280.2356 1291.3384 1296.0012 1301.2970 1305.6161 1313.1768 1328.5275 1333.1182 1337.4596 1339.0749 1343.3092 1348.3632 1362.6450 1374.4514 1394.1162 1412.8392 1456.1079 1463.0044 1463.4903 1463.7659 1464.5540 1470.4084 1470.8010 1476.1080 1477.7610 1489.2544 1562.5378 1582.1987 1633.5347 2960.7872 2969.0253 2975.0900 2976.9114 2983.6511 2985.4834 2985.7278 3000.0433 3007.3744 3034.7635 3035.2722 3039.9648 3049.4297 3059.3827 3066.8206 3080.7315 3084.2365 3088.9551 3097.5727 3123.1190 3130.9334 3147.9165 3167.7660 2.8118 4.3216 3.9664 6.1916 3.8052 3.6536 3.3568 3.5593 4.7840 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