Gaussian 09 GINC-KIMIK2072 CBGUSER 000299393 EM64L-G09RevD.01 20-Apr-2018 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 466.15753839999974 0 1 AuxInfo=1/0/N:27,30,31,28,29,18,21,22,16,17,20,19,25,26,23,24,7,8,9,10,11,12,1,2,3,4,5,6,15,14,13/E:(13,14)(15,16)(17,18,19,20,21,22)(23,24,25,26,27,28)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3/rA:42FFFFFFFFFFFFOONC3C3CCCC3C3CCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;;;;;s15;s16;s16;s13s17;s14s18;s17;s15s21;s1s2s3s19;s4s5s6s19;s7s8s9s20;s10s11s12s20;s15;s21;s22;s28;s29s30;s18;s18;s27;s27;s27;s28;s29;s13;s14;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6196.inp" -scrdir="/scratch/" chk=000299393.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299393 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 19 19 19 19 19 19 19 19 19 19 19 19 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 5 6 7 8 9 10 11 12 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 27 27 27 28 28 29 29 30 30 31 23 23 23 24 24 24 25 25 25 26 26 26 19 39 20 40 16 22 27 17 18 19 21 20 32 33 23 24 25 26 22 28 29 34 35 36 30 37 31 38 31 41 42 1.3377 1.3433 1.3347 1.3384 1.3377 1.3367 1.338 1.337 1.3409 1.3405 1.3398 1.3322 1.4306 0.9996 1.4039 1.0189 1.4003 1.4095 1.4681 1.4054 1.4888 1.4828 1.4456 1.5447 1.1192 1.1233 1.5721 1.5708 1.5671 1.5725 1.4329 1.4128 1.4112 1.1079 1.1046 1.1072 1.3822 1.0863 1.3805 1.0855 1.4211 1.0905 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 16 16 22 15 15 17 16 16 19 16 16 16 20 20 32 13 13 13 17 17 23 14 14 14 18 18 25 17 17 22 15 15 21 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 9 10 10 10 11 11 12 15 15 15 34 34 35 21 21 30 22 22 31 28 28 31 29 29 30 13 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 39 40 22 27 27 17 18 18 19 21 21 20 32 33 32 33 33 17 23 24 23 24 24 18 25 26 25 26 26 22 28 28 21 29 29 2 3 19 3 19 19 5 6 19 6 19 19 8 9 20 9 20 20 11 12 20 12 20 20 34 35 36 35 36 36 30 37 37 31 38 38 31 41 41 30 42 42 112.8317 112.9936 109.0053 127.3711 123.5921 108.9129 120.935 130.0789 127.8813 107.4244 124.6508 116.9998 109.3706 108.4493 109.8387 107.3943 103.9669 114.3137 105.5301 98.5578 110.6554 113.9963 113.0244 112.1935 108.4751 100.2168 114.2079 109.9102 110.9664 107.079 134.8318 118.0892 107.5551 129.7211 122.7237 104.1463 104.9885 113.5335 104.3325 111.9662 116.6838 104.536 104.5943 111.0484 104.7023 116.2872 114.5402 104.1816 104.521 114.0266 104.3813 113.8905 114.6656 104.217 105.3004 114.6046 104.73 113.1974 113.7641 110.6835 111.96 110.3614 108.1052 107.9362 107.6481 119.1126 121.13 119.7573 117.2191 120.9021 121.8779 121.7479 119.8518 118.4003 121.1074 120.2204 118.672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 40 40 40 22 22 27 27 16 16 27 27 16 16 16 22 22 22 15 15 18 18 15 15 15 17 17 17 16 16 16 21 21 21 16 16 19 19 16 16 16 32 32 32 33 33 33 13 13 13 17 17 17 24 24 24 13 13 13 17 17 17 23 23 23 14 14 14 18 18 18 26 26 26 14 14 14 18 18 18 25 25 25 17 17 28 28 17 17 22 22 15 15 21 21 21 21 37 37 22 22 38 38 28 28 41 41 13 13 13 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 28 28 28 28 29 29 29 29 30 30 30 30 19 19 19 20 20 20 16 16 16 16 22 22 22 22 27 27 27 27 27 27 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 22 22 22 22 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 17 23 24 18 25 26 17 18 17 18 21 29 21 29 34 35 36 34 35 36 19 21 19 21 20 32 33 20 32 33 13 23 24 13 23 24 22 28 22 28 14 25 26 14 25 26 14 25 26 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 15 29 15 29 30 37 30 37 31 38 31 38 31 41 31 41 30 42 30 42 29 42 29 42 -58.2232 63.5999 -179.5066 -59.6954 67.4061 -176.2627 1.5211 178.708 -176.4794 0.7075 -0.9084 179.1336 177.184 -2.774 -114.6884 6.0012 125.8901 67.5813 -171.7291 -51.8402 176.1554 -1.5114 -0.6907 -178.3575 101.7617 -23.8916 -136.6593 -81.7171 152.6297 39.862 14.4815 -104.4857 126.8064 -168.2249 72.8079 -55.8999 0.9378 -179.0576 -176.8236 3.1809 84.707 -39.2561 -164.7136 -149.8732 86.1637 -39.2938 -37.4212 -161.3843 73.1582 49.2953 -68.2916 171.6118 173.4515 55.8645 -64.2321 -57.318 -174.9049 64.9985 -15.6555 -134.9988 102.5414 -137.1721 103.4845 -18.9752 95.3309 -24.0125 -146.4722 -64.1191 55.276 175.4303 61.8163 -178.7886 -58.6344 -173.2848 -53.8897 66.2646 -169.0924 71.5588 -47.844 72.6458 -46.703 -166.1058 -54.6427 -173.9916 66.6056 -0.0252 179.9364 179.9712 -0.0673 -179.9101 0.1778 0.0948 -179.8173 179.966 -0.3721 0.0137 179.6756 -0.0733 -179.9551 179.84 -0.0418 0.0117 179.8817 -179.6467 0.2233 0.0186 -179.8533 179.9021 0.0301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 252 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= 21736 NPrTT= 115165 LenC2= 18135 LenP2D= 56291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.11D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00317 0.00351 0.00471 0.00544 0.00662 0.00952 0.01105 0.01253 0.01487 0.01541 0.01708 0.01757 0.01955 0.01979 0.02047 0.02090 0.02124 0.02148 0.02194 0.02242 0.03081 0.04399 0.04985 0.05430 0.05698 0.06155 0.06693 0.07295 0.07400 0.07424 0.07556 0.07828 0.08066 0.08386 0.08648 0.08793 0.09051 0.09098 0.09450 0.10013 0.10848 0.15422 0.15721 0.15977 0.15989 0.16000 0.16016 0.16077 0.16100 0.16665 0.17082 0.18143 0.19227 0.20902 0.21683 0.22007 0.22656 0.23582 0.23924 0.24356 0.24583 0.24851 0.24967 0.24993 0.25104 0.25134 0.25313 0.25438 0.25506 0.26020 0.26166 0.26655 0.26726 0.26778 0.27252 0.28646 0.30058 0.30362 0.31616 0.31907 0.32520 0.32816 0.32918 0.33222 0.34480 0.34738 0.34794 0.35232 0.35365 0.35733 0.35938 0.36150 0.37853 0.39816 0.41094 0.41435 0.41528 0.42120 0.43354 0.43731 0.44025 0.45232 0.46736 0.47359 0.47941 0.48253 0.48748 0.51119 0.54205 0.56477 0.57175 0.57444 0.57591 0.57718 0.57936 0.58105 0.58803 0.59087 1.40489 RFO step: Lambda=-2.12878569D-07. 1 2 0.00103109 0.00000056 0.00000038 0.00000003 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 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 2.68873 2.65873 2.63425 2.68663 2.65548 2.63268 2.66020 2.63610 2.69271 2.67921 2.67920 2.63634 2.76438 1.87767 2.70092 1.91164 2.64791 2.64568 2.77628 2.68205 2.85262 2.85426 2.75615 2.98519 2.08368 2.08079 2.98414 3.00078 2.94445 2.97815 2.71189 2.69090 2.66926 2.08528 2.07402 2.08686 2.65764 2.06093 2.65635 2.06790 2.69140 2.06956 2.06933 1.94963 1.89527 1.91091 2.24806 2.12400 1.88838 2.11519 2.27769 2.18506 1.88010 2.21074 2.05422 1.92839 1.88084 1.89050 1.84284 1.85553 1.91429 1.84788 1.84241 1.93142 2.00709 1.91216 1.99810 1.82829 1.89089 1.96873 1.85136 1.92617 1.85091 2.37434 2.05787 1.89433 2.23813 2.15068 1.85683 1.88188 1.93640 1.87809 1.92111 1.98416 1.84360 1.86180 1.90676 1.89070 1.99754 1.95547 1.86542 1.86004 1.93575 1.86519 1.98405 1.94677 1.85546 1.87230 1.96779 1.86512 1.89970 1.99575 1.92918 1.94324 1.91062 1.88143 1.90718 1.89137 2.08019 2.13010 2.07287 2.05045 2.12258 2.11013 2.12290 2.07928 2.08100 2.10417 2.09074 2.08827 -3.11780 -1.03339 0.99356 0.42177 2.58723 -1.63999 0.01202 3.09356 -3.10761 -0.02607 -0.01709 3.13479 3.10438 -0.02693 -1.98313 0.10752 2.19840 1.18280 -3.00973 -0.91885 3.01685 -0.00232 -0.05718 -3.07635 1.69199 -0.49152 -2.51191 -1.52465 2.57503 0.55464 0.49882 -1.53358 2.57158 -2.78830 1.46248 -0.71554 -0.00782 3.12059 -3.02468 0.10373 0.83703 -1.25154 2.92110 3.03916 0.95059 -1.15996 -1.26221 2.93241 0.82186 1.04377 -1.00674 -3.11495 3.11688 1.06638 -1.04184 -0.93532 -2.98583 1.18914 -0.57934 -2.64201 1.47989 -2.69182 1.52869 -0.63259 1.40329 -0.65938 -2.82067 -1.11653 0.98592 3.09624 1.06756 -3.11317 -1.00286 3.13491 -1.04583 1.06448 3.06590 1.01162 -1.07230 0.91288 -1.14140 3.05787 -1.22492 3.00399 0.92007 0.01513 -3.13612 -3.11610 0.01583 -3.14088 -0.00626 -0.01363 3.12100 3.12375 -0.02576 -0.00619 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0.00009 -0.00012 0.00008 0.00003 0.00005 0.00005 0.00006 0.00079 0.00092 0.00078 0.00078 0.00091 0.00077 -0.00003 0.00014 -0.00028 -0.00010 0.00012 0.00008 0.00003 0.00039 0.00034 0.00029 0.00039 0.00039 0.00035 0.00017 0.00017 0.00013 -0.00012 0.00008 0.00008 0.00027 -0.00092 -0.00096 -0.00085 -0.00076 -0.00080 -0.00069 -0.00084 -0.00088 -0.00077 -0.00078 -0.00077 -0.00085 -0.00075 -0.00074 -0.00083 -0.00088 -0.00087 -0.00096 0.00000 -0.00006 0.00001 -0.00002 -0.00009 -0.00001 0.00015 0.00009 0.00016 0.00084 0.00068 0.00074 0.00101 0.00085 0.00091 0.00079 0.00063 0.00070 0.00073 0.00086 0.00079 0.00054 0.00067 0.00060 0.00076 0.00089 0.00082 0.00005 0.00004 -0.00010 -0.00012 -0.00016 0.00000 0.00006 0.00021 0.00008 -0.00002 0.00009 0.00000 0.00002 0.00001 -0.00013 -0.00014 -0.00001 0.00001 0.00008 0.00010 -0.00004 -0.00006 -0.00003 -0.00005 0.00022 -0.00030 0.00007 0.00003 0.00008 -0.00011 0.00003 0.00000 -0.00007 0.00002 0.00013 0.00002 0.00006 0.00001 0.00002 -0.00002 0.00001 0.00005 0.00003 -0.00001 -0.00004 -0.00009 0.00001 0.00009 -0.00003 0.00002 -0.00003 -0.00002 0.00004 -0.00008 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00017 -0.00027 -0.00003 0.00009 -0.00006 0.00002 0.00016 -0.00016 -0.00015 0.00000 0.00014 -0.00006 0.00019 0.00000 -0.00012 0.00001 -0.00001 -0.00004 0.00014 0.00001 -0.00016 -0.00012 0.00021 0.00022 -0.00002 0.00005 -0.00021 -0.00011 0.00009 0.00000 -0.00008 0.00008 0.00001 0.00004 -0.00005 -0.00008 -0.00003 0.00000 0.00000 0.00017 -0.00006 0.00009 0.00004 0.00004 -0.00004 -0.00005 -0.00007 -0.00012 0.00002 0.00001 0.00008 0.00000 0.00001 -0.00007 0.00001 -0.00002 0.00000 -0.00005 0.00012 0.00009 0.00002 -0.00013 0.00008 0.00005 -0.00010 -0.00003 -0.00002 0.00005 0.00000 0.00004 -0.00004 -0.00003 0.00003 -0.00001 0.00003 -0.00003 0.00000 0.00044 0.00031 0.00061 0.00139 0.00124 0.00135 -0.00005 0.00027 -0.00017 0.00014 0.00007 0.00002 0.00019 0.00014 0.00145 0.00162 0.00142 0.00131 0.00148 0.00128 -0.00016 0.00000 -0.00053 -0.00037 0.00007 0.00012 0.00004 0.00048 0.00053 0.00045 0.00077 0.00071 0.00066 0.00057 0.00051 0.00046 0.00005 0.00018 0.00023 0.00036 -0.00111 -0.00108 -0.00099 -0.00101 -0.00098 -0.00089 -0.00107 -0.00105 -0.00095 -0.00049 -0.00051 -0.00058 -0.00055 -0.00056 -0.00064 -0.00067 -0.00068 -0.00076 0.00018 0.00007 0.00021 0.00030 0.00019 0.00033 0.00044 0.00033 0.00047 0.00111 0.00096 0.00107 0.00123 0.00109 0.00119 0.00102 0.00087 0.00098 0.00068 0.00081 0.00077 0.00046 0.00058 0.00054 0.00073 0.00086 0.00082 -0.00007 -0.00002 -0.00017 -0.00012 -0.00006 0.00006 0.00008 0.00020 0.00014 -0.00002 0.00008 -0.00008 0.00000 -0.00001 -0.00012 -0.00012 0.00000 -0.00006 0.00016 0.00010 -0.00004 0.00002 -0.00003 0.00002 2.68894 2.65844 2.63432 2.68666 2.65556 2.63258 2.66023 2.63610 2.69264 2.67923 2.67933 2.63636 2.76444 1.87767 2.70094 1.91161 2.64792 2.64574 2.77631 2.68204 2.85259 2.85417 2.75616 2.98529 2.08365 2.08081 2.98411 3.00077 2.94449 2.97807 2.71188 2.69087 2.66925 2.08527 2.07401 2.08682 2.65766 2.06093 2.65637 2.06790 2.69141 2.06955 2.06934 1.94945 1.89499 1.91088 2.24815 2.12395 1.88840 2.11535 2.27753 2.18491 1.88009 2.21088 2.05416 1.92858 1.88084 1.89037 1.84285 1.85552 1.91425 1.84803 1.84242 1.93126 2.00697 1.91236 1.99831 1.82827 1.89094 1.96852 1.85125 1.92626 1.85091 2.37426 2.05795 1.89434 2.23817 2.15063 1.85675 1.88185 1.93640 1.87809 1.92127 1.98410 1.84369 1.86184 1.90680 1.89066 1.99749 1.95541 1.86530 1.86007 1.93576 1.86526 1.98405 1.94678 1.85540 1.87231 1.96777 1.86512 1.89966 1.99587 1.92927 1.94326 1.91049 1.88150 1.90723 1.89127 2.08016 2.13009 2.07292 2.05044 2.12262 2.11010 2.12288 2.07931 2.08100 2.10420 2.09072 2.08827 -3.11736 -1.03308 0.99417 0.42316 2.58847 -1.63864 0.01197 3.09383 -3.10778 -0.02592 -0.01702 3.13481 3.10457 -0.02679 -1.98168 0.10914 2.19982 1.18411 -3.00825 -0.91757 3.01669 -0.00232 -0.05771 -3.07672 1.69206 -0.49139 -2.51187 -1.52417 2.57556 0.55508 0.49958 -1.53287 2.57224 -2.78774 1.46300 -0.71508 -0.00777 3.12077 -3.02444 0.10409 0.83593 -1.25262 2.92011 3.03815 0.94961 -1.16084 -1.26328 2.93136 0.82091 1.04327 -1.00724 -3.11554 3.11633 1.06582 -1.04248 -0.93599 -2.98651 1.18838 -0.57917 -2.64195 1.48010 -2.69152 1.52888 -0.63226 1.40373 -0.65905 -2.82019 -1.11542 0.98689 3.09730 1.06880 -3.11208 -1.00167 3.13592 -1.04496 1.06546 3.06658 1.01243 -1.07153 0.91333 -1.14082 3.05841 -1.22419 3.00485 0.92089 0.01506 -3.13614 -3.11628 0.01571 -3.14095 -0.00620 -0.01355 3.12119 3.12389 -0.02578 -0.00611 3.12741 0.00271 -3.13877 -3.13226 0.00944 -0.00544 3.13709 -3.13902 0.00351 0.00721 -3.13532 -3.13449 0.00616 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000026 0.004325 0.001031 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.378757e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 6 7 8 9 10 11 12 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 27 27 27 28 28 29 29 30 30 31 23 23 23 24 24 24 25 25 25 26 26 26 19 39 20 40 16 22 27 17 18 19 21 20 32 33 23 24 25 26 22 28 29 34 35 36 30 37 31 38 31 41 42 1.4228 1.4069 1.394 1.4217 1.4052 1.3932 1.4077 1.395 1.4249 1.4178 1.4178 1.3951 1.4628 0.9936 1.4293 1.0116 1.4012 1.4 1.4691 1.4193 1.5095 1.5104 1.4585 1.5797 1.1026 1.1011 1.5791 1.5879 1.5581 1.576 1.4351 1.424 1.4125 1.1035 1.0975 1.1043 1.4064 1.0906 1.4057 1.0943 1.4242 1.0952 1.095 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 20 16 16 22 15 15 17 16 16 19 16 16 16 20 20 32 13 13 13 17 17 23 14 14 14 18 18 25 17 17 22 15 15 21 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 9 10 10 10 11 11 12 15 15 15 34 34 35 21 21 30 22 22 31 28 28 31 29 29 30 13 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 39 40 22 27 27 17 18 18 19 21 21 20 32 33 32 33 33 17 23 24 23 24 24 18 25 26 25 26 26 22 28 28 21 29 29 2 3 19 3 19 19 5 6 19 6 19 19 8 9 20 9 20 20 11 12 20 12 20 20 34 35 36 35 36 36 30 37 37 31 38 38 31 41 41 30 42 42 111.7053 108.5907 109.4873 128.8043 121.6965 108.196 121.1915 130.502 125.1949 107.7215 126.6663 117.698 110.4888 107.7644 108.3176 105.587 106.314 109.6807 105.8759 105.5624 110.6623 114.9976 109.5585 114.4826 104.7533 108.3401 112.8 106.0749 110.3614 106.0492 136.0399 117.9071 108.5371 128.2353 123.2249 106.3885 107.8237 110.9473 107.6065 110.0713 113.6841 105.6305 106.6735 109.2494 108.3291 114.4505 112.0404 106.8804 106.5727 110.9104 106.8673 113.6776 111.5419 106.3101 107.275 112.7462 106.8636 108.845 114.348 110.5341 111.3394 109.4707 107.7979 109.2734 108.3677 119.1861 122.0458 118.7669 117.482 121.6147 120.9017 121.6333 119.1339 119.2328 120.56 119.7907 119.6492 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 39 40 40 40 22 22 27 27 16 16 27 27 16 16 16 22 22 22 15 15 18 18 15 15 15 17 17 17 16 16 16 21 21 21 16 16 19 19 16 16 16 32 32 32 33 33 33 13 13 13 17 17 17 24 24 24 13 13 13 17 17 17 23 23 23 14 14 14 18 18 18 26 26 26 14 14 14 18 18 18 25 25 25 17 17 28 28 17 17 22 22 15 15 21 21 21 21 37 37 22 22 38 38 28 28 41 13 13 13 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 28 28 28 28 29 29 29 29 30 30 30 19 19 19 20 20 20 16 16 16 16 22 22 22 22 27 27 27 27 27 27 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 22 22 22 22 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 17 23 24 18 25 26 17 18 17 18 21 29 21 29 34 35 36 34 35 36 19 21 19 21 20 32 33 20 32 33 13 23 24 13 23 24 22 28 22 28 14 25 26 14 25 26 14 25 26 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 15 29 15 29 30 37 30 37 31 38 31 38 31 41 31 41 30 42 30 42 29 42 29 -178.637 -59.2086 56.9269 24.1658 148.2376 -93.9646 0.6884 177.2479 -178.0529 -1.4934 -0.9793 179.61 177.8679 -1.5428 -113.625 6.1606 125.959 67.7696 -172.4448 -52.6464 172.8528 -0.1331 -3.2759 -176.2618 96.944 -28.1619 -143.9217 -87.3559 147.5382 31.7784 28.58 -87.8678 147.3404 -159.7581 83.7941 -40.9977 -0.4478 178.7966 -173.3012 5.9432 47.9586 -71.7078 167.3668 174.1312 54.4648 -66.4606 -72.3191 168.0145 47.0891 59.8036 -57.6817 -178.4738 178.5842 61.0989 -59.6932 -53.59 -171.0753 68.1327 -33.1939 -151.3762 84.7912 -154.23 87.5877 -36.2449 80.4027 -37.7797 -161.6122 -63.9723 56.4892 177.4013 61.167 -178.3715 -57.4595 179.6169 -59.9216 60.9905 175.6629 57.9616 -61.438 52.304 -65.3973 175.203 -70.1829 172.1158 52.7161 0.8669 -179.6864 -178.5396 0.9071 -179.9593 -0.3584 -0.781 178.8199 178.9774 -1.4758 -0.3547 179.1921 0.1556 -179.8379 -179.4585 0.548 -0.3119 179.7453 -179.8621 0.1951 0.4153 -179.6418 -179.5912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13096 0.86125 1.03118 0.88963 1.40914 1.11986 1.41755 0.47741 0.28122 0.48420 1.13095 0.86127 1.02957 0.89045 1.38621 1.41711 1.14381 0.46903 0.48806 0.30567 1.13095 0.86126 1.02999 0.89412 1.14831 1.38266 1.41634 0.30183 0.45669 0.48510 1.13096 0.86124 1.03135 0.89395 1.36300 1.21057 1.37119 0.44562 0.34285 0.44952 1.13095 0.86126 1.02930 0.89502 1.13560 1.40267 1.41004 0.29097 0.48189 0.48035 1.13096 0.86124 1.03074 0.89401 1.40015 1.28308 1.26291 0.47601 0.38304 0.38157 1.13096 0.86125 1.02959 0.89930 1.22288 1.40078 1.32230 0.34234 0.47926 0.42758 1.13096 0.86125 1.03176 0.88972 1.27838 1.41397 1.25278 0.38670 0.47360 0.37922 1.13094 0.86127 1.02760 0.89713 1.39374 1.15641 1.39926 0.47801 0.30867 0.47412 1.13095 0.86127 1.02968 0.88976 1.33611 1.24038 1.37157 0.43825 0.36415 0.46343 1.13095 0.86126 1.02971 0.89251 1.41757 1.30437 1.22573 0.48434 0.41363 0.35888 1.13096 0.86124 1.03219 0.89074 1.26841 1.35516 1.32159 0.38226 0.44496 0.40718 1.13230 0.85938 0.93894 0.94146 1.08590 1.24517 1.13035 0.32398 0.43419 0.36891 1.13226 0.85946 0.93802 0.92377 1.17253 1.05806 1.24034 0.35518 0.32540 0.41185 1.15915 0.83100 0.82025 0.74159 1.00293 0.97245 1.11301 0.15010 0.08910 0.35934 1.17428 0.81386 0.74741 0.34526 0.91526 0.80805 0.86478 -0.02907 -0.09702 0.15268 1.17410 0.81382 0.72624 0.44661 0.90099 0.86889 0.90830 0.00328 -0.19412 0.18321 1.17417 0.81405 0.71051 0.73402 0.87866 0.93651 0.88921 0.12034 0.31447 0.12888 1.17433 0.81369 0.73073 0.68095 0.78233 0.90544 0.87564 0.03771 0.01181 0.18612 1.17438 0.81388 0.74354 0.51925 0.88261 0.79600 0.86852 0.09888 -0.00158 0.07066 1.17425 0.81375 0.74718 0.44983 0.91911 0.88838 0.83586 -0.04412 -0.13225 0.16561 1.17430 0.81383 0.75845 0.32350 0.80770 0.95906 0.83600 0.04076 -0.07474 0.17669 1.17463 0.81373 0.82063 0.23565 0.79354 0.75308 0.82729 0.08570 0.08758 0.09245 1.17460 0.81376 0.82004 0.21231 0.73813 0.73760 0.90490 0.08907 0.08603 0.10094 1.17463 0.81373 0.82374 0.23175 0.72728 0.81145 0.83913 0.07365 0.09514 0.09261 1.17463 0.81379 0.82214 0.20479 0.88230 0.73035 0.76245 0.09047 0.09229 0.08628 1.17421 0.81438 0.73260 0.72574 0.88879 0.87743 0.93364 0.15127 0.15374 0.19020 1.17431 0.81395 0.75184 0.54844 0.89666 0.95226 0.79361 0.08454 0.13641 0.21270 1.17429 0.81406 0.74748 0.52954 0.91558 0.92083 0.81772 0.06326 0.13743 0.23167 1.17437 0.81409 0.75273 0.53432 0.92079 0.91075 0.79367 0.17531 -0.02590 0.22724 1.17438 0.81411 0.75417 0.53721 0.90042 0.93481 0.78516 0.02903 0.09863 0.19355 0.50321 0.22901 0.50569 0.24181 0.50671 0.23149 0.51115 0.25512 0.50836 0.24669 0.51864 0.22455 0.51899 0.23311 0.46930 0.14505 0.44566 0.13414 0.51749 0.24957 0.51753 0.24829 1.2010 5.0778 3.5407 6.3058 -190.2074 -168.4787 -177.6577 2.4545 -7.8760 3.6066 -11.4261 10.3025 1.1236 2.4545 -7.8760 3.6066 81.6296 65.4538 15.1891 7.4621 35.5409 -13.7007 -15.4823 -4.3373 26.6389 -9.4736 -7136.3846 -3651.5805 -1588.4147 -44.9809 67.8713 -17.2670 -19.6297 153.9930 -43.1055 -1790.2404 -1476.7243 -910.7346 -49.7709 26.2154 -60.1299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 466.15753839999974 AuxInfo=1/0/N:27,30,31,28,29,18,21,22,16,17,20,19,25,26,23,24,7,8,9,10,11,12,1,2,3,4,5,6,15,14,13/E:(13,14)(15,16)(17,18,19,20,21,22)(23,24,25,26,27,28)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3/rA:42FFFFFFFFFFFFOONC3C3CCCC3C3CCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;;;;;s15;s16;s16;s13s17;s14s18;s17;s15s21;s1s2s3s19;s4s5s6s19;s7s8s9s20;s10s11s12s20;s15;s21;s22;s28;s29s30;s18;s18;s27;s27;s27;s28;s29;s13;s14;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265723 0.000000 2.276350 2.260342 0.000000 2.853890 4.325771 3.937236 0.000000 3.072455 4.236840 2.730817 2.252208 0.000000 4.289575 4.907748 4.221936 2.258029 2.268659 0.000000 7.284101 6.081901 6.938666 6.604457 6.965572 5.332351 0.000000 8.085244 7.014688 8.304961 7.327960 8.276704 6.550841 2.251225 0.000000 7.904598 6.285426 7.717560 7.871462 8.377173 7.073219 2.270759 2.264912 0.000000 6.786952 5.219386 7.227923 7.365988 8.261196 7.412483 4.376216 3.699149 2.836729 0.000000 5.201874 4.295404 6.240127 5.575080 6.883423 6.135702 4.875012 4.251748 4.327637 2.269179 0.000000 7.232232 6.263709 8.048082 7.005697 8.365403 7.081678 4.284151 2.704375 3.442356 2.265190 2.259184 0.000000 2.838083 2.792879 3.694375 2.572929 3.653904 3.096624 4.730711 5.327529 5.525949 4.826523 3.250980 4.796440 0.000000 5.438172 4.807023 5.953108 4.592709 5.734006 4.209371 2.814751 2.784704 3.647810 3.703043 2.806789 2.927736 2.613771 0.000000 5.829724 4.286685 4.701238 6.004834 5.501500 4.769016 3.003866 4.977373 3.892746 5.092148 5.429349 5.996390 4.257903 4.108723 0.000000 4.680379 3.240760 4.005316 4.884594 4.757818 4.035759 3.036159 4.593058 3.841248 4.347095 4.223356 5.103281 2.897436 3.067213 1.401216 0.000000 3.792891 2.944851 2.990981 3.774578 3.353637 2.871795 4.005038 5.562636 5.172581 5.474118 4.828481 5.976057 2.430940 3.511386 2.284688 1.419282 0.000000 4.930750 3.317903 4.810834 5.346895 5.730953 4.960006 3.024285 3.863646 3.009298 2.854486 2.918230 3.803316 2.889038 2.531715 2.536346 1.509544 2.660083 0.000000 2.474791 2.449107 2.491055 2.455889 2.518614 2.474430 5.013364 6.141865 6.056481 5.746210 4.514263 6.022647 1.462847 3.601207 3.740930 2.601302 1.510408 3.272081 0.000000 5.755063 4.558364 6.023693 5.554997 6.403161 5.155475 2.444408 2.473753 2.467515 2.494313 2.436633 2.498566 3.179176 1.429264 3.551952 2.644042 3.605922 1.579697 4.011960 0.000000 4.721576 3.975273 3.292661 4.575343 3.470252 3.151409 4.495506 6.408467 5.902284 6.662583 6.244831 7.227923 3.814386 4.693657 2.301526 2.324164 1.458490 3.810048 2.653202 4.768677 0.000000 5.872341 4.664257 4.377247 5.873540 4.905146 4.358946 3.940914 6.058584 5.210103 6.428276 6.507748 7.195016 4.688142 4.951148 1.400035 2.287438 2.311692 3.719815 3.780323 4.702323 1.435072 0.000000 1.422813 1.406941 1.393984 3.167582 2.849923 3.807234 6.231567 7.309864 6.900718 6.145396 4.932561 6.806639 2.428465 4.830135 4.471553 3.424586 2.541309 3.909811 1.579138 4.962551 3.437045 4.498899 0.000000 2.916432 3.823462 3.094879 1.421705 1.405221 1.393156 5.854153 6.977554 7.254102 7.118676 5.677731 7.035204 2.430621 4.376848 4.849504 3.901778 2.613423 4.701631 1.587947 5.158350 3.196168 4.544081 2.587311 0.000000 7.167933 5.877518 7.155016 6.734926 7.412870 5.904858 1.407715 1.394965 1.424922 3.107653 3.801749 2.958655 4.550620 2.367449 3.659530 3.311884 4.430372 2.613592 5.177552 1.558134 5.262966 4.836674 6.248292 6.198689 0.000000 6.152830 4.957663 6.802222 6.280576 7.404351 6.353693 3.821560 3.005703 2.992581 1.417776 1.417771 1.395090 3.846263 2.438028 4.892394 3.926287 4.850696 2.521467 4.952544 1.575967 6.133840 6.112446 5.606363 6.153013 2.572982 0.000000 7.113666 5.337680 5.998429 7.396760 6.969695 6.156745 3.006308 4.877615 3.304645 4.994926 5.920898 6.118746 5.453022 4.812241 1.469146 2.588799 3.722888 3.107282 5.126689 3.935088 3.704108 2.505975 5.764872 6.292744 3.582861 5.110149 0.000000 5.101099 4.826021 3.454593 4.759520 3.091342 3.225858 5.725682 7.667062 7.283812 8.059032 7.489610 8.537311 4.733378 5.867543 3.629114 3.738584 2.672971 5.205166 3.394676 6.113801 1.423962 2.449483 3.993919 3.347856 6.595305 7.476671 4.933440 0.000000 7.088558 5.914722 5.356432 7.043602 5.809785 5.340944 4.794283 7.019052 6.082775 7.611997 7.872101 8.421466 6.073815 6.229112 2.530432 3.663841 3.673818 5.029100 5.087619 5.958281 2.505191 1.412512 5.719395 5.660086 5.852710 7.385146 3.049549 2.876586 0.000000 6.435601 6.016018 4.596257 6.115678 4.346748 4.427556 6.324890 8.432590 7.917661 9.017051 8.683876 9.579508 6.081981 6.959102 4.166931 4.679183 3.873225 6.186742 4.774029 7.106241 2.441034 2.781786 5.299335 4.717285 7.356567 8.532481 5.209263 1.406360 2.457677 0.000000 7.315036 6.487575 5.431559 7.128551 5.561010 5.349364 5.934396 8.153567 7.405134 8.830074 8.856948 9.534928 6.652149 7.118879 3.752068 4.658050 4.267732 6.122105 5.475057 7.047299 2.847898 2.409080 6.039094 5.711671 7.044644 8.499892 4.445235 2.471300 1.405681 1.424229 0.000000 5.704147 3.801216 5.401636 6.401502 6.642829 5.980634 3.310198 4.097249 2.625981 2.540975 3.379809 4.048847 3.936450 3.440881 2.681645 2.158644 3.471257 1.102636 4.226556 2.192283 4.409637 4.013282 4.637046 5.708728 2.795043 2.775741 2.746077 5.820061 5.169718 6.651007 6.387606 0.000000 4.115648 2.512842 4.336050 4.918585 5.451832 5.000174 4.047096 4.611569 3.918395 2.920358 2.395308 3.920632 2.396601 2.840645 3.343512 2.122600 2.828088 1.101109 2.948555 2.154680 4.152574 4.352583 3.269659 4.457437 3.509394 2.564393 4.054655 5.451624 5.713973 6.567518 6.685040 1.763617 0.000000 7.901609 6.273906 6.814482 7.842708 7.455378 6.372931 2.672432 4.655306 3.316087 5.520410 6.487383 6.352538 6.019587 5.013185 2.124468 3.262056 4.301202 3.799102 5.736052 4.266890 4.140828 2.876266 6.571170 6.734489 3.540481 5.532093 1.103482 5.265565 3.134232 5.391530 4.501383 3.544022 4.838395 0.000000 7.174066 5.270869 6.329516 7.599165 7.439984 6.603050 2.925028 4.366862 2.479561 4.045834 5.260803 5.353199 5.396586 4.542926 2.129891 2.749844 4.096915 2.685618 5.333685 3.417837 4.420536 3.414657 5.906197 6.638954 3.061588 4.354735 1.097522 5.750776 4.121833 6.178962 5.504727 2.029399 3.634101 1.778368 0.000000 7.505408 5.624139 6.137537 8.057502 7.383627 6.839624 4.101230 5.941324 4.206937 5.715160 6.725445 7.066454 6.193591 5.835740 2.111749 3.314304 4.293335 3.903254 5.702361 4.922819 4.051491 2.759992 6.114731 6.882173 4.645379 5.993438 1.104317 5.128023 2.941819 5.207508 4.295724 3.405502 4.714413 1.800457 1.785474 0.000000 4.638065 4.852044 3.172130 4.137841 2.202700 2.847671 6.425363 8.210194 8.003940 8.525030 7.677198 8.877292 4.659069 6.138856 4.506152 4.341368 3.053761 5.708147 3.274933 6.558267 2.205693 3.458164 3.770468 2.811184 7.205239 7.840770 5.885079 1.090599 3.966316 2.154880 3.446087 6.433916 5.783181 6.252949 6.623022 6.123932 0.000000 7.988496 6.617395 6.279334 8.011959 6.877455 6.303673 4.854126 7.066526 5.933356 7.720080 8.277912 8.629699 6.835799 6.691025 2.857661 4.189001 4.500002 5.379314 5.973511 6.252993 3.497607 2.193893 6.590901 6.655048 5.919646 7.637776 2.813544 3.970861 1.094286 3.454643 2.180220 5.323832 6.172493 2.709407 3.899652 2.508271 5.060547 0.000000 2.484349 3.080866 3.934738 2.203604 3.726357 3.448757 5.634417 6.006753 6.346370 5.330393 3.440417 5.147471 0.993618 3.258416 5.234079 3.870991 3.312217 3.752042 2.049954 3.929188 4.629810 5.610066 2.615665 2.596558 5.358457 4.316433 6.428838 5.390381 6.979506 6.778696 7.468439 4.754900 3.087641 7.010572 6.334808 7.145919 5.141851 7.779280 0.000000 4.459943 4.047641 5.086473 3.646429 4.827681 3.507206 3.484569 3.783626 4.383147 4.112278 2.812479 3.607357 1.623188 1.011596 4.050552 2.816944 2.912489 2.502349 2.692272 1.996999 4.209694 4.730147 3.921645 3.467998 3.203535 2.899548 5.004249 5.304305 6.077529 6.511075 6.843633 3.561309 2.512665 5.347046 4.839387 5.942567 5.446748 6.677995 2.288003 0.000000 6.967323 6.798326 5.121747 6.555005 4.608089 4.920544 7.343123 9.432580 8.997380 10.068497 9.633749 10.577648 6.876196 7.887140 5.261139 5.722582 4.808053 7.225391 5.522180 8.124419 3.431712 3.876870 5.960466 5.221577 8.397463 9.545132 6.290183 2.162619 3.441078 1.095162 2.179737 7.719735 7.548941 6.439326 7.269740 6.244012 2.464408 4.349529 7.487365 7.392457 0.000000 8.352619 7.520873 6.399208 8.153781 6.507511 6.324417 6.741937 8.986601 8.191497 9.770108 9.903355 10.502492 7.745258 8.129433 4.678773 5.689815 5.360510 7.125361 6.563961 8.029972 3.942697 3.409296 7.088524 6.741376 7.909560 9.490338 5.156819 3.453639 2.169006 2.184163 1.095042 7.316424 7.725686 5.096288 6.244073 4.875014 4.332691 2.511752 8.559872 7.898551 2.500776 0.000000 0.2002266 0.1203507 0.0931772 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= 320 321 321 322 322 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 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= 21736 NPrTT= 115165 LenC2= 17903 LenP2D= 55382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.49D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 321 321 321 321 321 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2016.89733543991 -2016.87324074349 0.024094696418 -2017.40204580128 -0.528805057790 -2017.43643499945 -0.034389198173 -2017.45529682950 -0.018861830044 -2017.45894672128 -0.003649891787 -2017.45915216566 -0.000205444373 -2017.45918892834 -0.000036762681 -2017.45919403181 -0.000005103472 -2017.45936939079 -0.000175358980 -2017.45937387488 -0.000004484094 -2017.45937346513 0.000000409754 -2017.45937401279 -0.000000547663 -2017.45937402854 -0.000000015747 -2017.45937402964 -0.000000001100 -2017.45937402983 -0.000000000193 -2017.45937402991 -0.000000000074 -2017.45937403 17 2.011667477599e+03 -1.246783453802e+04 4.586782035151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353290 IEndB= 353290 NGot= 402653184 MDV= 402427091 LenX= 402427091 LenY= 402316426 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. 4.72503900e-01 1.99777585e+00 1.39301118e+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 9 9 9 9 9 9 9 9 9 9 9 9 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 0.000200894 -0.067670847 -0.019647324 -0.042176799 0.018591389 0.056360720 0.057974392 0.037978899 -0.013310967 -0.030069455 -0.054945667 -0.017511256 0.072054560 -0.007200261 0.010062850 -0.022604477 0.057980495 -0.030649936 0.066721025 -0.004604621 -0.025576375 -0.049524324 -0.030017084 -0.036223980 -0.017090500 0.059845980 0.041078237 -0.018921991 0.067821315 0.019849307 0.024587230 -0.042522898 0.051638902 -0.032590359 -0.026261398 -0.051256555 -0.017169701 -0.008287043 0.017777651 0.010169728 -0.020022230 -0.027479907 0.001940856 0.003867614 0.000032563 0.009244187 0.001226339 0.002118535 0.002287443 0.014472433 -0.000734894 -0.002941342 0.001810346 0.023669960 0.005587319 -0.004230115 0.004344868 -0.012555599 0.001507428 0.001816543 -0.004045065 0.006108288 0.003545166 -0.007273581 -0.005471248 0.001743489 -0.008931415 0.007707750 -0.027580479 -0.004598040 -0.000365643 0.022016193 -0.004967843 -0.019888485 0.023955506 0.024786821 0.008816610 -0.019470200 -0.000439489 0.007076293 0.000118526 -0.002322350 -0.014731878 -0.001564051 -0.019250214 -0.003839695 0.007548450 0.009933192 0.012971896 -0.002231298 0.017035096 0.003382755 -0.006241660 0.002784672 -0.005706682 -0.007039076 -0.009602991 0.010077132 -0.002352772 -0.000528636 -0.002562976 0.001097271 0.003329847 0.001793589 -0.003087651 0.000746590 -0.002018999 -0.000819109 0.002833766 -0.003980858 -0.001207698 -0.002069489 0.005871557 0.001588350 0.005796622 -0.003566134 -0.006891535 -0.012328477 -0.003960992 0.011791092 0.002875344 -0.000483615 -0.001323609 0.001112551 0.003431261 0.000046149 0.072054560 0.023339425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2017.55506966469 -2017.55509069530 -0.000021030607 -2017.55509048582 0.000000209471 -2017.55509086080 -0.000000374973 -2017.55509088126 -0.000000020462 -2017.55509089606 -0.000000014798 -2017.55509089631 -0.000000000255 -2017.55509089618 0.000000000135 -2017.55509090 8 2.008960525671e+03 -1.230109145868e+04 4.505630027984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353290 IEndB= 353290 NGot= 402653184 MDV= 402427091 LenX= 402427091 LenY= 402316426 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-24.343923 -24.327586 -24.326046 -24.326009 -24.325646 -24.325081 -24.323146 -18.862185 -18.791856 -14.081399 -10.198445 -10.194344 -10.175788 -10.173544 -10.081493 -10.048539 -9.988512 -9.960681 -9.959787 -9.959409 -9.951565 -9.937721 -9.925780 -9.920926 -9.920832 -9.916583 -1.239300 -1.232253 -1.216900 -1.211660 -1.161681 -1.158608 -1.155919 -1.152712 -1.138562 -1.136640 -1.134836 -1.133364 -1.036341 -0.982512 -0.939850 -0.809415 -0.791745 -0.778156 -0.753506 -0.718479 -0.695728 -0.687303 -0.670560 -0.667348 -0.660777 -0.626737 -0.605981 -0.594480 -0.580489 -0.577828 -0.573012 -0.558259 -0.556304 -0.554537 -0.551756 -0.546902 -0.542552 -0.541810 -0.535219 -0.529639 -0.522783 -0.502901 -0.496329 -0.476086 -0.469369 -0.449814 -0.444271 -0.443200 -0.437870 -0.434263 -0.430539 -0.428232 -0.426235 -0.420580 -0.413587 -0.411748 -0.411416 -0.408235 -0.406901 -0.406436 -0.403706 -0.401862 -0.399119 -0.396101 -0.391114 -0.388967 -0.388126 -0.385514 -0.383670 -0.382183 -0.380963 -0.377058 -0.374653 -0.370760 -0.368552 -0.366960 -0.363475 -0.362457 -0.357440 -0.336062 -0.327579 -0.319637 -0.316146 -0.305093 -0.270943 -0.267029 -0.225118 -0.210728 -0.079312 -0.064368 -0.036542 -0.030599 -0.024219 -0.023456 -0.003498 -0.001128 0.009636 0.012529 0.018991 0.023519 0.025155 0.030264 0.035149 0.042253 0.056815 0.068225 0.081318 0.087754 0.095562 0.103853 0.104859 0.112962 0.117945 0.119563 0.131236 0.131806 0.138998 0.143517 0.149008 0.154657 0.160827 0.164135 0.175819 0.182209 0.196552 0.200087 0.204765 0.207879 0.214868 0.219897 0.226714 0.232862 0.238562 0.248056 0.249567 0.262705 0.267018 0.271602 0.274671 0.283125 0.289932 0.294125 0.302074 0.309132 0.312706 0.319070 0.329542 0.334745 0.340714 0.341603 0.354686 0.355415 0.364811 0.369736 0.373609 0.376844 0.384548 0.387010 0.390098 0.408527 0.413221 0.423439 0.431767 0.434029 0.448954 0.453658 0.460474 0.467394 0.484863 0.498482 0.504665 0.515356 0.524621 0.537367 0.549861 0.573962 0.578314 0.598027 0.605386 0.611916 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2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13104 0.86121 1.03240 0.91021 1.40176 1.09028 1.41416 0.49489 0.32194 0.48986 1.13103 0.86121 1.03267 0.90890 1.28685 1.40397 1.21825 0.42442 0.48939 0.37948 1.13104 0.86119 1.03445 0.90880 1.15566 1.35928 1.39346 0.34162 0.45859 0.47441 1.13103 0.86122 1.03156 0.91136 1.39469 1.12277 1.39058 0.48898 0.33623 0.48458 1.13103 0.86120 1.03246 0.91340 1.09125 1.40862 1.40931 0.31000 0.49078 0.48739 1.13104 0.86118 1.03494 0.90969 1.40303 1.31557 1.18943 0.48067 0.43002 0.35608 1.13102 0.86121 1.03132 0.91516 1.27018 1.29704 1.34349 0.41133 0.42516 0.46003 1.13104 0.86119 1.03470 0.90731 1.23239 1.41417 1.26248 0.38630 0.48224 0.40606 1.13103 0.86123 1.03024 0.91425 1.35663 1.31473 1.23671 0.47160 0.44375 0.40929 1.13103 0.86122 1.03194 0.90989 1.37782 1.36875 1.16118 0.47348 0.47556 0.35793 1.13103 0.86122 1.03149 0.90876 1.36121 1.15335 1.39469 0.46963 0.35748 0.48907 1.13104 0.86120 1.03499 0.90496 1.19053 1.39899 1.31996 0.35991 0.48356 0.43419 1.13225 0.85951 0.92842 0.94864 1.06940 1.04880 1.34715 0.37190 0.28789 0.54593 1.13229 0.85942 0.94176 0.92017 1.17269 1.20538 1.07976 0.34102 0.40408 0.35141 1.15916 0.83100 0.82205 0.73255 1.00255 0.97302 1.11437 0.14012 0.08344 0.36844 1.17435 0.81384 0.75134 0.36765 0.91274 0.80346 0.84205 -0.04545 -0.07515 0.13673 1.17414 0.81388 0.72387 0.48810 0.89814 0.83915 0.91878 -0.01129 -0.27005 0.22100 1.17417 0.81404 0.71149 0.73472 0.85205 0.96877 0.88702 0.09101 0.32403 0.14538 1.17446 0.81368 0.73499 0.69817 0.74208 0.92144 0.85082 0.01086 0.11705 0.05185 1.17444 0.81389 0.74108 0.54226 0.86881 0.83150 0.82134 0.04012 0.05803 0.04655 1.17428 0.81378 0.74613 0.46485 0.91698 0.88294 0.83012 -0.06446 -0.13345 0.18578 1.17429 0.81384 0.75846 0.32718 0.81352 0.95739 0.83593 0.02535 -0.07865 0.18201 1.17490 0.81365 0.81419 0.32011 0.71890 0.71081 0.84528 0.08460 0.07960 0.08093 1.17488 0.81369 0.81384 0.31585 0.74503 0.70878 0.82314 0.09267 0.07894 0.08319 1.17489 0.81371 0.81749 0.31092 0.72534 0.83792 0.71364 0.07106 0.08732 0.07430 1.17492 0.81367 0.81641 0.31001 0.77886 0.76478 0.72510 0.07432 0.09408 0.07732 1.17421 0.81436 0.73356 0.72720 0.90106 0.85913 0.94480 0.15894 0.14619 0.19411 1.17434 0.81398 0.74949 0.57282 0.89371 0.94699 0.78277 0.07217 0.14364 0.22498 1.17431 0.81408 0.74600 0.54839 0.91127 0.91914 0.80688 0.05803 0.13878 0.24080 1.17440 0.81411 0.75244 0.54097 0.92087 0.90419 0.78324 0.16642 -0.02513 0.23712 1.17441 0.81413 0.75349 0.54916 0.89651 0.93184 0.77544 0.03238 0.09002 0.21083 0.50813 0.21463 0.50422 0.17927 0.50803 0.22949 0.51234 0.23626 0.50997 0.24808 0.51681 0.22761 0.51535 0.23854 0.46065 0.12219 0.45059 0.14921 0.51536 0.25582 0.51526 0.25407 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 F F F F F F F F F F F F 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 -0.147754 -0.136168 -0.118488 -0.153005 -0.135446 -0.111661 -0.145952 -0.117892 -0.169456 -0.148805 -0.157930 -0.119319 -0.539899 -0.407982 -0.226689 0.318435 0.204282 -0.702690 -0.115417 0.061974 0.183054 0.190667 0.357049 0.349984 0.373412 0.370545 -0.653551 -0.374890 -0.357693 -0.268612 -0.228202 0.277245 0.316514 0.262471 0.251399 0.241952 0.255577 0.246109 0.417158 0.400195 0.228822 0.230660 0.00000 1.10105681e+00 9.65512225e-01 8.68130863e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7986 2.4541 2.2066 4.3271 -192.3700 -157.9688 -182.7705 3.2375 -7.3254 6.5194 -14.6669 19.7343 -5.0674 3.2375 -7.3254 6.5194 110.6906 29.0224 -25.1686 11.8543 25.8049 -24.7174 0.9621 -3.8579 -2.2616 -10.0823 -7545.6560 -3917.0314 -1409.9601 40.9084 114.0007 61.1164 111.5345 214.5369 69.1732 -1933.1574 -1532.3669 -968.9612 -16.6629 54.8252 -44.6352 0 -2017.5550909 7.071E-9 3.982E-5 -10.9045078,14.671971,-3.7674632,2.4070074,-5.4462262,4.8470385 C01 [X(C16H11F12N1O2)] 1.1010568 0.9655122 0.8681309 @ 0.000007737 -0.000096131 0.000015301 0.000102495 -0.000034700 -0.000086935 0.000039426 0.000008375 0.000016603 -0.000011812 -0.000028772 -0.000012590 0.000056315 0.000019874 0.000018927 0.000017622 -0.000032466 0.000088366 -0.000019576 -0.000001405 -0.000021551 0.000009426 -0.000003977 -0.000025255 0.000037294 -0.000036588 -0.000042967 -0.000022075 0.000013585 0.000057315 0.000018632 -0.000020762 0.000015553 -0.000008604 -0.000000130 0.000002213 -0.000106080 0.000037523 -0.000027890 0.000027299 -0.000019333 -0.000042450 -0.000019636 -0.000015478 -0.000007442 -0.000013036 0.000000536 0.000020770 0.000040437 -0.000045740 -0.000007154 0.000026761 0.000034959 -0.000013031 0.000044349 -0.000046769 0.000026943 0.000028088 -0.000044339 0.000003225 0.000008777 0.000050681 0.000004207 0.000012726 0.000001435 0.000004414 -0.000172631 0.000160518 0.000093595 -0.000068887 0.000076877 -0.000099793 -0.000014809 0.000051851 0.000079147 0.000009784 -0.000011749 -0.000089547 -0.000003619 0.000018582 0.000002056 -0.000003589 -0.000023248 -0.000006750 -0.000013902 -0.000006450 0.000016114 0.000010924 0.000009628 -0.000002426 0.000002899 0.000000891 -0.000001502 -0.000015165 -0.000020085 -0.000015430 0.000000616 -0.000015485 -0.000001499 -0.000000176 -0.000006340 0.000000584 0.000006217 0.000010461 0.000002452 -0.000006598 -0.000009792 0.000000031 -0.000007639 -0.000001709 -0.000002989 0.000000172 0.000005056 -0.000000268 0.000037606 -0.000012979 0.000009670 -0.000037838 0.000022608 0.000016295 0.000000496 0.000004763 0.000008188 -0.000000426 0.000006222 0.000005500 466.15753839999974 AuxInfo=1/0/N:27,30,31,28,29,18,21,22,16,17,20,19,25,26,23,24,7,8,9,10,11,12,1,2,3,4,5,6,15,14,13/E:(13,14)(15,16)(17,18,19,20,21,22)(23,24,25,26,27,28)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3/rA:42FFFFFFFFFFFFOONC3C3CCCC3C3CCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;;;;;s15;s16;s16;s13s17;s14s18;s17;s15s21;s1s2s3s19;s4s5s6s19;s7s8s9s20;s10s11s12s20;s15;s21;s22;s28;s29s30;s18;s18;s27;s27;s27;s28;s29;s13;s14;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000299393 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H11F12NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 466.15753839999974 0 1 AuxInfo=1/0/N:27,30,31,28,29,18,21,22,16,17,20,19,25,26,23,24,7,8,9,10,11,12,1,2,3,4,5,6,15,14,13/E:(13,14)(15,16)(17,18,19,20,21,22)(23,24,25,26,27,28)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3/rA:42FFFFFFFFFFFFOONC3C3CCCC3C3CCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;;;;;s15;s16;s16;s13s17;s14s18;s17;s15s21;s1s2s3s19;s4s5s6s19;s7s8s9s20;s10s11s12s20;s15;s21;s22;s28;s29s30;s18;s18;s27;s27;s27;s28;s29;s13;s14;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7755.inp" -scrdir="/scratch/" chk=000299393-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 000299393 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 19 19 19 19 19 19 19 19 19 19 19 19 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000261 0.000087 0.079628 0.021088 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.912779e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3768.9457958824 332 788 332 119 119 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 0 466.15753839999974 AuxInfo=1/0/N:27,30,31,28,29,18,21,22,16,17,20,19,25,26,23,24,7,8,9,10,11,12,1,2,3,4,5,6,15,14,13/E:(13,14)(15,16)(17,18,19,20,21,22)(23,24,25,26,27,28)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3/rA:42FFFFFFFFFFFFOONC3C3CCCC3C3CCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;;;;;s15;s16;s16;s13s17;s14s18;s17;s15s21;s1s2s3s19;s4s5s6s19;s7s8s9s20;s10s11s12s20;s15;s21;s22;s28;s29s30;s18;s18;s27;s27;s27;s28;s29;s13;s14;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265723 0.000000 2.276350 2.260342 0.000000 2.853890 4.325771 3.937235 0.000000 3.072456 4.236841 2.730817 2.252208 0.000000 4.289575 4.907748 4.221935 2.258029 2.268659 0.000000 7.284101 6.081900 6.938665 6.604457 6.965572 5.332351 0.000000 8.085244 7.014689 8.304961 7.327960 8.276704 6.550841 2.251225 0.000000 7.904597 6.285425 7.717559 7.871461 8.377173 7.073218 2.270759 2.264912 0.000000 6.786952 5.219386 7.227923 7.365988 8.261197 7.412483 4.376216 3.699149 2.836729 0.000000 5.201874 4.295404 6.240127 5.575080 6.883424 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7.225391 5.522180 8.124419 3.431712 3.876870 5.960467 5.221577 8.397464 9.545132 6.290184 2.162619 3.441078 1.095163 2.179737 7.719736 7.548942 6.439326 7.269740 6.244013 2.464409 4.349529 7.487365 7.392458 0.000000 8.352620 7.520873 6.399208 8.153781 6.507511 6.324418 6.741937 8.986601 8.191498 9.770109 9.903356 10.502492 7.745259 8.129434 4.678773 5.689815 5.360510 7.125361 6.563962 8.029972 3.942697 3.409296 7.088524 6.741376 7.909561 9.490338 5.156819 3.453638 2.169007 2.184163 1.095042 7.316424 7.725686 5.096288 6.244074 4.875014 4.332691 2.511752 8.559872 7.898552 2.500776 0.000000 C16H11F12NO2 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 0 466.15753839999974 AuxInfo=1/0/N:27,30,31,28,29,18,21,22,16,17,20,19,25,26,23,24,7,8,9,10,11,12,1,2,3,4,5,6,15,14,13/E:(13,14)(15,16)(17,18,19,20,21,22)(23,24,25,26,27,28)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3/rA:42FFFFFFFFFFFFOONC3C3CCCC3C3CCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;;;;;s15;s16;s16;s13s17;s14s18;s17;s15s21;s1s2s3s19;s4s5s6s19;s7s8s9s20;s10s11s12s20;s15;s21;s22;s28;s29s30;s18;s18;s27;s27;s27;s28;s29;s13;s14;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2002266 0.1203507 0.0931772 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= 21736 NPrTT= 115165 LenC2= 17903 LenP2D= 55382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.49D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 321 321 321 321 321 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2016.94741015269 -2016.52751602194 0.419894130748 -2017.46183480211 -0.934318780168 -2017.52745059270 -0.065615790593 -2017.54946138402 -0.022010791319 -2017.55451546243 -0.005054078405 -2017.55494057472 -0.000425112295 -2017.55499923560 -0.000058660880 -2017.55501358160 -0.000014345996 -2017.55512268610 -0.000109104502 -2017.55512613221 -0.000003446111 -2017.55512359779 0.000002534420 -2017.55512715452 -0.000003556733 -2017.55512722980 -0.000000075274 -2017.55512723203 -0.000000002228 -2017.55512723219 -0.000000000161 -2017.55512723231 -0.000000000123 -2017.55512723 17 2.008960255425e+03 -1.230109130756e+04 4.505630129024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353830 IEndB= 353830 NGot= 402653184 MDV= 402426551 LenX= 402426551 LenY= 402315886 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= 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= 402652428 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= 710000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.53D-14 1.00D-09 XBig12= 4.26D+02 9.98D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.53D-14 1.00D-09 XBig12= 1.31D+02 1.69D+00. 126 vectors produced by pass 2 Test12= 2.53D-14 1.00D-09 XBig12= 6.36D-01 7.71D-02. 126 vectors produced by pass 3 Test12= 2.53D-14 1.00D-09 XBig12= 6.02D-04 2.13D-03. 116 vectors produced by pass 4 Test12= 2.53D-14 1.00D-09 XBig12= 2.10D-07 2.59D-05. 27 vectors produced by pass 5 Test12= 2.53D-14 1.00D-09 XBig12= 2.64D-11 3.15D-07. 3 vectors produced by pass 6 Test12= 2.53D-14 1.00D-09 XBig12= 6.92D-15 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 650 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.300 -22.254 221.508 -15.354 -9.341 129.316 429.834 -29.495 408.523 -46.964 -27.270 232.613 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11154.400S 2018-04-20T04:32:55.000+02:00 -24.34886 -24.34655 -24.34623 -24.34581 -24.34438 -24.34391 -24.32757 -24.32605 -24.32600 -24.32566 -24.32509 -24.32314 -18.86217 -18.79185 -14.08141 -10.19845 -10.19434 -10.17578 -10.17354 -10.08151 -10.04854 -9.98853 -9.96068 -9.95979 -9.95942 -9.95159 -9.93774 -9.92579 -9.92093 -9.92084 -9.91659 -1.23929 -1.23225 -1.21690 -1.21166 -1.16167 -1.15860 -1.15591 -1.15271 -1.13856 -1.13664 -1.13483 -1.13336 -1.03634 -0.98251 -0.93985 -0.80943 -0.79175 -0.77816 -0.75351 -0.71848 -0.69573 -0.68730 -0.67056 -0.66735 -0.66078 -0.62674 -0.60598 -0.59449 -0.58049 -0.57782 -0.57301 -0.55826 -0.55630 -0.55453 -0.55175 -0.54690 -0.54255 -0.54181 -0.53522 -0.52964 -0.52278 -0.50290 -0.49633 -0.47609 -0.46937 -0.44981 -0.44427 -0.44320 -0.43786 -0.43426 -0.43053 -0.42823 -0.42623 -0.42057 -0.41358 -0.41175 -0.41141 -0.40823 -0.40690 -0.40644 -0.40370 -0.40186 -0.39911 -0.39609 -0.39111 -0.38897 -0.38812 -0.38551 -0.38367 -0.38218 -0.38096 -0.37706 -0.37465 -0.37076 -0.36855 -0.36696 -0.36348 -0.36245 -0.35744 -0.33607 -0.32757 -0.31964 -0.31615 -0.30510 -0.27095 -0.26702 -0.22512 -0.21073 -0.07932 -0.06437 -0.03654 -0.03061 -0.02422 -0.02347 -0.00349 -0.00111 0.00964 0.01253 0.01900 0.02352 0.02516 0.03027 0.03515 0.04225 0.05681 0.06823 0.08129 0.08777 0.09556 0.10386 0.10485 0.11296 0.11795 0.11957 0.13124 0.13182 0.13900 0.14353 0.14900 0.15466 0.16083 0.16415 0.17579 0.18221 0.19655 0.20008 0.20475 0.20789 0.21487 0.21991 0.22673 0.23285 0.23855 0.24804 0.24955 0.26269 0.26698 0.27160 0.27468 0.28314 0.28993 0.29414 0.30208 0.30914 0.31268 0.31909 0.32956 0.33475 0.34073 0.34164 0.35470 0.35540 0.36482 0.36973 0.37363 0.37681 0.38451 0.38696 0.39007 0.40850 0.41322 0.42338 0.43175 0.43401 0.44896 0.45365 0.46046 0.46742 0.48485 0.49845 0.50467 0.51535 0.52457 0.53736 0.54985 0.57396 0.57830 0.59804 0.60536 0.61192 0.61950 0.64230 0.64769 0.66431 0.67754 0.69129 0.70317 0.71117 0.71940 0.73447 0.73866 0.75063 0.75278 0.76826 0.77931 0.78661 0.78784 0.79611 0.81392 0.81785 0.82939 0.84933 0.85565 0.85695 0.87151 0.88451 0.88829 0.89812 0.90705 0.91132 0.92473 0.94011 0.94947 0.95407 0.95895 0.96263 0.97449 0.98564 0.99431 1.00095 1.00397 1.02001 1.02714 1.03834 1.04345 1.04675 1.05739 1.06988 1.08346 1.08860 1.09026 1.10029 1.10403 1.11322 1.12993 1.13841 1.15133 1.15874 1.16430 1.18527 1.18745 1.19424 1.19925 1.20632 1.21875 1.25039 1.26137 1.27037 1.30367 1.32063 1.35571 1.35775 1.39755 1.47980 1.51041 1.55002 1.72844 1.79203 1.81554 1.83274 1.84637 1.87179 1.88641 1.92627 1.94311 1.95873 2.11748 2.14525 2.15078 2.17227 22.19973 22.28060 22.33087 22.34938 22.37074 22.48221 22.51374 22.54638 22.56582 22.57912 22.60525 22.65063 22.67036 22.68439 22.75757 22.78608 31.52273 41.48499 41.56037 52.88492 52.89754 52.89933 52.90886 52.91569 52.93483 52.95695 52.96729 52.99431 53.01951 53.03168 53.03703 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 F F F F F F F F F F F F 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 -0.147773 -0.136173 -0.118538 -0.153011 -0.135498 -0.111677 -0.145978 -0.117911 -0.169506 -0.148800 -0.157953 -0.119332 -0.539864 -0.407951 -0.226737 0.318304 0.204305 -0.702276 -0.115865 0.061692 0.183139 0.190482 0.357316 0.350189 0.373685 0.370499 -0.653420 -0.374683 -0.357666 -0.268594 -0.228162 0.277152 0.316467 0.262461 0.251341 0.241948 0.255454 0.246136 0.417139 0.400185 0.228826 0.230649 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 F F F F F F F F F F F F O O N C C C C C C C C C C C C C C C C -0.147773 -0.136173 -0.118538 -0.153011 -0.135498 -0.111677 -0.145978 -0.117911 -0.169506 -0.148800 -0.157953 -0.119332 -0.122725 -0.007766 -0.226737 0.318304 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