Gaussian 09 GINC-KIMIK2077 CBGUSER 000102742 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.2166999999999 0 1 AuxInfo=1/0/N:11,16,17,20,21,18,19,14,15,12,13,7,8,3,4,9,10,5,6,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3/rA:45NNCCC3C3CCC3C3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;;s7;s5s7;s6s8;s4;s5;s6;s9;s10;s2;s2;s12;s13;s14s18;s15s19;s3;s3;s4;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17207.inp" -scrdir="/scratch/" chk=000102742.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102742 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 3 5 6 4 16 17 4 22 23 11 24 9 12 10 13 8 9 25 26 10 27 28 14 15 29 30 31 18 32 19 33 20 34 21 35 36 37 38 39 40 41 20 42 21 43 44 45 1.4718 1.4224 1.4189 1.4466 1.4681 1.4679 1.5339 1.0941 1.0982 1.5268 1.0927 1.4163 1.4211 1.4049 1.4119 1.5199 1.5141 1.0987 1.0982 1.5014 1.0975 1.0946 1.4174 1.4064 1.0948 1.0925 1.0948 1.397 1.0872 1.3962 1.0885 1.3896 1.089 1.3919 1.0875 1.0984 1.0941 1.0929 1.0967 1.0959 1.0947 1.3815 1.086 1.388 1.0859 1.0852 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 5 4 4 16 1 1 1 4 4 22 2 2 2 3 3 11 1 1 9 1 1 10 8 8 8 9 9 25 7 7 7 10 10 27 5 5 7 6 6 8 4 4 4 29 29 30 5 5 18 6 6 19 9 9 20 10 10 21 2 2 2 36 36 37 2 2 2 39 39 40 12 12 20 13 13 21 14 14 18 15 15 19 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 6 6 16 17 17 4 22 23 22 23 23 3 11 24 11 24 24 9 12 12 10 13 13 9 25 26 25 26 26 10 27 28 27 28 28 7 14 14 8 15 15 29 30 31 30 31 31 18 32 32 19 33 33 20 34 34 21 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 42 21 43 43 18 44 44 19 45 45 117.6246 113.828 128.1556 111.0296 111.0406 109.8328 112.4133 108.7457 110.6071 107.3383 112.1677 105.2009 109.3314 109.765 107.2823 113.2312 110.4319 106.6074 124.2527 119.3049 116.4025 121.6833 120.6488 117.6661 116.2505 106.3263 110.7565 108.0162 108.2764 106.7752 109.8439 108.5605 112.2119 109.5556 110.6829 105.8689 125.9397 119.6986 114.3613 120.2628 120.3526 119.3829 113.2122 114.7137 109.1073 108.7729 105.8857 104.4231 122.9965 121.7753 115.1481 121.6783 120.6778 117.619 122.0144 119.8903 118.0933 120.8063 120.3671 118.8266 108.4836 114.785 113.3637 105.8701 103.8263 109.6464 108.9263 111.546 114.2814 105.957 106.652 109.0347 119.7443 120.0046 120.241 119.8837 119.9844 120.131 119.1247 120.3599 120.5152 119.6129 120.1588 120.2282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 5 5 5 6 6 6 3 3 6 6 3 3 5 5 16 16 16 17 17 17 4 4 4 17 17 17 4 4 4 16 16 16 1 1 1 22 22 22 23 23 23 2 2 2 3 3 3 24 24 24 1 1 12 12 1 1 9 9 1 1 13 13 1 1 10 10 9 9 9 25 25 25 26 26 26 8 8 25 25 26 26 7 7 27 27 28 28 5 5 7 7 6 6 8 8 5 5 32 32 6 6 33 33 9 9 34 34 10 10 35 35 12 12 42 42 13 13 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 3 3 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 4 4 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 4 22 23 4 22 23 9 12 9 12 10 13 10 13 3 11 24 3 11 24 36 37 38 36 37 38 39 40 41 39 40 41 2 11 24 2 11 24 2 11 24 29 30 31 29 30 31 29 30 31 7 14 7 14 18 32 18 32 8 15 8 15 19 33 19 33 10 27 28 10 27 28 10 27 28 5 14 5 14 5 14 6 15 6 15 6 15 20 34 20 34 21 35 21 35 20 42 20 42 21 43 21 43 18 44 18 44 19 45 19 45 14 44 14 44 15 45 15 45 58.949 177.6602 -67.2886 -127.646 -8.9348 106.1164 -160.0909 22.2914 27.5873 -150.0304 136.633 -42.8765 -50.8023 129.6882 -64.7595 60.0071 175.4659 172.7375 -62.496 52.9628 -179.2426 -61.0826 65.9931 -56.0425 62.1175 -170.8068 -166.0578 -49.4522 74.7971 70.7486 -172.6458 -48.3965 -176.9054 60.372 -59.0881 63.5606 -59.162 -178.6221 -51.5148 -174.2374 66.3025 -73.9769 51.674 168.3933 48.5049 174.1558 -69.1249 170.1365 -64.2126 52.5067 3.5587 -176.203 -178.7606 1.4777 177.2759 0.6875 -0.5258 -177.1141 0.0996 -179.4169 179.6231 0.1067 179.5088 -2.35 -0.0199 178.1213 -75.4769 164.7511 48.0929 164.2716 44.4996 -72.1586 48.6368 -71.1353 172.2066 25.7427 -154.4846 145.0822 -35.1451 -99.6384 80.1344 67.3738 -113.105 -173.4626 6.0586 -57.086 122.4351 -1.5402 178.9899 178.6716 -0.7983 -0.0939 179.9517 -179.6146 0.431 -0.4595 -179.3064 176.3367 -2.5102 -0.0825 179.5676 -178.2783 1.3718 0.5274 -179.6467 -179.9936 -0.1677 -0.0102 -179.871 179.9449 0.0841 0.4647 -179.3609 179.3089 -0.5167 0.097 179.9577 -179.5526 0.3081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 270 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 76758 LenC2= 13880 LenP2D= 44381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.10D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00153 0.00282 0.00376 0.00600 0.00780 0.01024 0.01215 0.01393 0.01462 0.01564 0.01587 0.01841 0.01930 0.01987 0.02034 0.02046 0.02069 0.02100 0.02189 0.02197 0.02213 0.02218 0.02222 0.02272 0.02285 0.02397 0.02679 0.03563 0.04191 0.04793 0.05043 0.05286 0.05365 0.05523 0.05617 0.05688 0.06262 0.06590 0.06882 0.06951 0.07432 0.07506 0.08868 0.09074 0.09439 0.09969 0.11977 0.12667 0.15301 0.15664 0.15833 0.15963 0.15993 0.15998 0.15999 0.15999 0.16000 0.16002 0.16007 0.16013 0.16025 0.16032 0.16080 0.16124 0.16183 0.16423 0.17875 0.18263 0.19211 0.20534 0.21123 0.21933 0.21997 0.22402 0.22598 0.22676 0.23245 0.24070 0.24570 0.25903 0.28291 0.29258 0.29935 0.30268 0.31605 0.32194 0.33675 0.33834 0.33901 0.33971 0.34011 0.34041 0.34082 0.34145 0.34244 0.34288 0.34319 0.34370 0.34457 0.34530 0.34644 0.34819 0.34920 0.35031 0.35092 0.35277 0.35286 0.35321 0.35369 0.35495 0.35896 0.35973 0.36828 0.38760 0.40122 0.40958 0.41349 0.41400 0.42322 0.42962 0.44409 0.45186 0.45672 0.46172 0.47101 0.47720 0.49708 0.52355 RFO step: Lambda=-4.60739669D-09. 1 2 0.00028067 0.00000008 0.00000009 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.80847 2.71910 2.72494 2.81871 2.79058 2.78803 2.94273 2.08474 2.09716 2.93323 2.09069 2.71481 2.70394 2.68855 2.68475 2.92401 2.89402 2.09322 2.09616 2.85468 2.08896 2.09293 2.68298 2.67342 2.08968 2.08858 2.08790 2.65812 2.06577 2.66584 2.07000 2.66124 2.07495 2.67033 2.07329 2.08934 2.11300 2.08569 2.09000 2.08768 2.11464 2.66709 2.07101 2.67150 2.07088 2.06916 2.07002 2.07034 2.02609 2.12986 2.01805 1.98421 1.95581 1.96395 1.85800 1.97357 1.90385 1.88840 1.87293 1.90837 2.01689 1.83914 1.93657 1.87293 1.88206 2.16698 2.05777 2.05840 2.10372 2.09306 2.08560 2.03356 1.90130 1.88500 1.87418 1.90999 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0.00005 0.00004 0.00008 0.00005 0.00006 0.00005 0.00002 0.00004 0.00003 0.00001 0.00002 -0.00002 0.00010 -0.00016 -0.00004 -0.00007 -0.00006 0.00006 0.00007 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00001 -0.00011 0.00001 -0.00011 0.00001 -0.00011 -0.00003 -0.00001 -0.00004 -0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00010 0.00010 0.00002 0.00003 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00005 0.00003 0.00004 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00004 -0.00003 -0.00004 0.00002 0.00004 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 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0.00046 0.00049 0.00047 0.00048 0.00051 0.00048 0.00003 0.00005 0.00003 0.00003 0.00005 0.00003 0.00001 0.00003 0.00001 0.00020 0.00012 0.00016 0.00018 0.00010 0.00014 0.00015 0.00007 0.00011 -0.00020 -0.00005 -0.00027 -0.00013 0.00004 0.00003 0.00011 0.00010 -0.00005 -0.00001 -0.00006 -0.00002 0.00001 -0.00004 0.00001 -0.00003 0.00002 0.00003 0.00003 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00009 -0.00005 0.00011 -0.00004 0.00010 -0.00005 0.00001 -0.00004 0.00001 -0.00003 -0.00001 -0.00006 0.00005 0.00004 0.00018 0.00017 0.00002 0.00002 0.00006 0.00006 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00004 0.00005 0.00001 0.00006 0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00007 -0.00004 -0.00008 -0.00004 0.00001 -0.00002 0.00000 -0.00002 2.80851 2.71913 2.72491 2.81867 2.79061 2.78807 2.94270 2.08474 2.09715 2.93324 2.09069 2.71481 2.70394 2.68856 2.68475 2.92398 2.89400 2.09321 2.09617 2.85466 2.08895 2.09294 2.68298 2.67340 2.08968 2.08858 2.08788 2.65811 2.06577 2.66584 2.07000 2.66123 2.07495 2.67033 2.07329 2.08933 2.11301 2.08567 2.09000 2.08767 2.11463 2.66708 2.07101 2.67148 2.07088 2.06915 2.07002 2.07034 2.02609 2.12985 2.01807 1.98427 1.95571 1.96392 1.85800 1.97358 1.90387 1.88837 1.87295 1.90835 2.01687 1.83917 1.93659 1.87288 1.88210 2.16699 2.05777 2.05839 2.10372 2.09308 2.08557 2.03356 1.90131 1.88501 1.87418 1.90998 1.85163 1.93333 1.90263 1.90366 1.92023 1.92473 1.87823 2.20716 2.06493 2.01087 2.07713 2.07842 2.12720 1.94660 1.94477 1.91438 1.88990 1.88188 1.88414 2.13374 2.08936 2.05992 2.10733 2.08613 2.08942 2.15108 2.05251 2.07947 2.11891 2.07229 2.09183 1.90283 1.99041 1.92778 1.87692 1.87653 1.88550 1.90903 1.91365 1.99323 1.88390 1.87532 1.88547 2.09329 2.08351 2.10636 2.09370 2.08965 2.09972 2.06439 2.10524 2.11347 2.08232 2.09968 2.10118 1.13395 -3.06456 -1.01224 -2.35602 -0.27134 1.78098 -2.80534 0.32656 0.70628 -2.44500 2.39347 -0.70469 -1.10939 2.07563 -1.18527 1.01418 3.08978 2.79931 -1.28444 0.79117 2.96006 -1.22541 0.90179 -1.01117 1.08655 -3.06944 -2.94462 -0.88199 1.23654 1.00993 3.07256 -1.09209 -2.77024 1.26822 -0.78385 1.45515 -0.78958 -2.84165 -0.57701 -2.82174 1.40937 -1.07336 1.04093 3.12620 1.11161 -3.05728 -0.97201 -3.12513 -1.01084 1.07444 0.04850 -3.11687 -3.08340 0.03441 3.12172 0.00000 -0.02895 3.13252 0.06137 -3.11163 -3.12346 -0.01328 3.09989 -0.06822 0.00128 3.11635 -1.21716 2.95072 0.90441 2.94351 0.82821 -1.21810 0.93971 -1.17559 3.06129 0.28249 -2.83596 2.41923 -0.69922 -1.86145 1.30328 1.19943 -1.90984 -2.97888 0.19504 -0.90970 2.26422 -0.01599 -3.14085 3.10446 -0.02039 0.01688 3.13969 3.12613 -0.03425 0.00309 -3.13150 3.12513 -0.00946 0.00756 3.13348 -3.10747 0.01846 -0.00998 -3.13756 3.11463 -0.01295 -0.00815 3.13167 -3.13075 0.00907 0.01648 -3.13920 -3.13221 -0.00470 -0.00418 3.13919 -3.13001 0.01335 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.002022 0.000281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.371000e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 3 5 6 4 16 17 4 22 23 11 24 9 12 10 13 8 9 25 26 10 27 28 14 15 29 30 31 18 32 19 33 20 34 21 35 36 37 38 39 40 41 20 42 21 43 44 45 1.4862 1.4389 1.442 1.4916 1.4767 1.4754 1.5572 1.1032 1.1098 1.5522 1.1063 1.4366 1.4309 1.4227 1.4207 1.5473 1.5314 1.1077 1.1092 1.5106 1.1054 1.1075 1.4198 1.4147 1.1058 1.1052 1.1049 1.4066 1.0932 1.4107 1.0954 1.4083 1.098 1.4131 1.0971 1.1056 1.1181 1.1037 1.106 1.1048 1.119 1.4114 1.0959 1.4137 1.0959 1.095 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 5 4 4 16 1 1 1 4 4 22 2 2 2 3 3 11 1 1 9 1 1 10 8 8 8 9 9 25 7 7 7 10 10 27 5 5 7 6 6 8 4 4 4 29 29 30 5 5 18 6 6 19 9 9 20 10 10 21 2 2 2 36 36 37 2 2 2 39 39 40 12 12 20 13 13 21 14 14 18 15 15 19 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 6 6 16 17 17 4 22 23 22 23 23 3 11 24 11 24 24 9 12 12 10 13 13 9 25 26 25 26 26 10 27 28 27 28 28 7 14 14 8 15 15 29 30 31 30 31 31 18 32 32 19 33 33 20 34 34 21 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 42 21 43 43 18 44 44 19 45 45 118.6215 116.0864 122.0322 115.6259 113.687 112.0595 112.526 106.4554 113.0773 109.0827 108.1972 107.3108 109.3415 115.5595 105.3751 110.9572 107.3109 107.834 124.1587 117.9016 117.9374 120.5343 119.9234 119.496 116.5144 108.9367 108.0028 107.3824 109.4345 106.0911 110.7696 109.0125 109.0712 110.0228 110.2803 107.6147 126.4608 118.312 115.2144 119.0097 119.0841 121.8807 111.5345 111.4296 109.6853 108.2842 107.8208 107.95 122.2536 119.7123 118.0247 120.7405 119.5262 119.716 123.2469 117.6012 119.145 121.4034 118.7346 119.8532 109.024 114.0468 110.4526 107.5383 107.5138 108.032 109.3789 109.6437 114.2071 107.938 107.4468 108.0291 119.9369 119.3767 120.6852 119.9597 119.7296 120.3045 118.2812 120.6214 121.0924 119.3094 120.303 120.3875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 5 5 5 6 6 6 3 3 6 6 3 3 5 5 16 16 16 17 17 17 4 4 4 17 17 17 4 4 4 16 16 16 1 1 1 22 22 22 23 23 23 2 2 2 3 3 3 24 24 24 1 1 12 12 1 1 9 9 1 1 13 13 1 1 10 10 9 9 9 25 25 25 26 26 26 8 8 25 25 26 26 7 7 27 27 28 28 5 5 7 7 6 6 8 8 5 5 32 32 6 6 33 33 9 9 34 34 10 10 35 35 12 12 42 42 13 13 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 3 3 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 4 4 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 4 22 23 4 22 23 9 12 9 12 10 13 10 13 3 11 24 3 11 24 36 37 38 36 37 38 39 40 41 39 40 41 2 11 24 2 11 24 2 11 24 29 30 31 29 30 31 29 30 31 7 14 7 14 18 32 18 32 8 15 8 15 19 33 19 33 10 27 28 10 27 28 10 27 28 5 14 5 14 5 14 6 15 6 15 6 15 20 34 20 34 21 35 21 35 20 42 20 42 21 43 21 43 18 44 18 44 19 45 19 45 14 44 14 44 15 45 15 64.979 -175.5782 -57.991 -134.9795 -15.5367 102.0505 -160.7406 18.6998 40.4595 -140.1002 137.1325 -40.3796 -63.5653 118.9225 -67.9018 58.1172 177.0375 160.3933 -73.5877 45.3325 169.635 -70.1732 51.7093 -57.8997 62.292 -175.8254 -168.7407 -50.5628 70.8217 57.8377 176.0156 -62.5999 -158.7245 72.6605 -44.9131 83.3725 -45.2425 -162.8161 -33.0608 -161.6758 80.7506 -61.5108 59.634 179.109 63.6803 -175.175 -55.7 -179.0655 -57.9207 61.5542 2.7901 -178.5807 -176.6501 1.9791 178.8593 -0.0018 -1.6649 179.4741 3.5194 -178.2823 -178.9579 -0.7596 177.6105 -3.9064 0.0725 178.5555 -69.7397 169.0619 51.8175 168.6504 47.452 -69.7925 53.8408 -67.3576 175.3979 16.1805 -162.4855 138.6058 -40.0603 -106.6588 74.6751 68.7222 -109.4235 -170.6778 11.1765 -52.121 129.7332 -0.9193 -179.9593 177.8622 -1.1779 0.9661 179.8898 179.1105 -1.9658 0.1773 -179.4215 179.0568 -0.5421 0.4334 179.5355 -178.0467 1.0554 -0.5744 -179.7696 178.4515 -0.7437 -0.4662 179.4308 -179.3781 0.5189 0.9482 -179.8606 -179.4583 -0.2671 -0.2398 179.8633 -179.3367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:11,16,17,20,21,18,19,14,15,12,13,7,8,3,4,9,10,5,6,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3/rA:45NNCCC3C3CCC3C3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;;s7;s5s7;s6s8;s4;s5;s6;s9;s10;s2;s2;s12;s13;s14s18;s15s19;s3;s3;s4;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.748224 0.000000 1.471848 2.431968 0.000000 2.498136 1.446604 1.533869 0.000000 1.422359 4.334234 2.476055 3.022112 0.000000 1.418869 4.727760 2.422167 3.586076 2.555369 0.000000 3.106833 6.441305 4.521476 5.004778 2.610668 3.099912 0.000000 2.908215 5.988471 4.157836 4.598046 3.076195 2.520784 1.519876 0.000000 2.509324 5.593745 3.789890 4.205172 1.416303 3.144170 1.514080 2.576452 0.000000 2.465972 5.741876 3.626656 4.487972 3.194435 1.404936 2.472581 1.501445 3.187872 0.000000 3.034436 2.432624 2.555673 1.526823 3.622597 3.761715 4.852715 4.108151 4.443809 4.235717 0.000000 2.453848 4.152382 2.843932 3.121228 1.421110 3.760738 3.855943 4.465959 2.411531 4.584815 4.120930 0.000000 2.459487 5.117709 2.891676 4.285064 3.683188 1.411890 4.384940 3.798048 4.408701 2.410256 4.630817 4.655662 0.000000 3.782539 6.458900 4.909150 5.148153 2.450287 4.528255 2.464090 3.792120 1.417358 4.554984 5.476042 2.750952 5.728056 0.000000 3.747717 6.856343 4.764689 5.709801 4.550514 2.438966 3.500079 2.510824 4.455499 1.406359 5.365593 5.922553 2.771409 5.751680 0.000000 4.267046 1.468103 2.904739 2.402543 5.205474 4.865179 7.059448 6.338292 6.447386 5.853085 2.858789 5.288444 4.957677 7.493510 6.739669 0.000000 4.892529 1.467930 3.750133 2.402559 5.228883 5.948922 7.222938 6.801657 6.345719 6.808776 2.885009 4.903450 6.489756 7.033873 7.970993 2.402598 0.000000 3.754741 5.266342 4.231126 4.313679 2.476617 4.977452 4.318805 5.254056 2.813402 5.616632 5.211564 1.397033 5.922768 2.389184 6.942297 6.523543 5.770406 0.000000 3.745651 6.343077 4.234909 5.551406 4.904420 2.452156 5.034788 4.299101 5.394042 2.797984 5.682234 5.974754 1.396160 6.714450 2.402737 5.981574 7.698718 7.187758 0.000000 4.275999 6.330207 5.096309 5.202705 2.856376 5.290586 3.776317 4.984357 2.455230 5.606589 5.809047 2.403177 6.378342 1.389602 6.871204 7.533766 6.791730 1.381488 7.508998 0.000000 4.247877 7.117926 5.012431 6.160789 5.257464 2.829178 4.676195 3.797995 5.414386 2.433129 5.997497 6.513123 2.409752 6.725558 1.391866 6.798622 8.366567 7.631871 1.388012 7.724587 0.000000 2.097213 2.674778 1.094062 2.133060 3.381662 2.417683 5.047054 4.399454 4.581008 3.601733 2.760282 3.914273 2.480765 5.814219 4.499553 2.543875 4.066118 5.307896 3.670904 6.122521 4.532125 0.000000 2.123706 2.657184 1.098185 2.197709 2.825629 3.065044 5.152653 5.013075 4.225719 4.396762 3.513845 2.757288 3.230069 5.177742 5.478347 3.220345 4.010143 4.087528 4.597780 5.135626 5.563665 1.741565 0.000000 2.757072 2.055662 2.171828 1.092666 2.725490 4.063580 4.853030 4.744675 3.826040 4.886789 2.116307 2.479199 4.930780 4.516136 6.217397 3.331333 2.554515 3.462798 6.249707 4.380638 6.800629 3.049723 2.583229 0.000000 4.058305 7.104577 5.401226 5.659039 3.403145 4.138583 1.098679 2.110910 2.128033 3.382464 5.346480 4.488910 5.449706 2.549310 4.282967 7.792218 7.717195 4.700858 6.046908 3.908237 5.557854 5.964658 6.068353 5.391735 0.000000 3.586114 7.183022 5.057039 5.781156 3.168175 3.306240 1.098155 2.167715 2.131016 2.642460 5.754777 4.362293 4.367366 2.874343 3.355167 7.735870 8.083037 4.772875 4.831805 4.170013 4.409717 5.514669 5.560630 5.677620 1.763374 0.000000 3.982655 6.935174 5.189077 5.571337 4.149645 3.416991 2.139263 1.097503 3.478300 2.135880 4.891786 5.525900 4.544177 4.523836 2.568717 7.190874 7.685707 6.225514 4.764027 5.808245 3.958312 5.326007 6.073543 5.743109 2.318032 2.558600 0.000000 2.846167 5.301973 3.833853 3.929903 3.048944 2.812529 2.183083 1.094553 2.794630 2.147853 3.206406 4.320440 4.138680 3.972385 3.246963 5.687421 5.963409 5.151081 4.801455 5.012648 4.445583 4.103318 4.802888 4.078454 2.551991 3.088494 1.749145 0.000000 3.281159 2.846052 2.773201 2.201721 4.194927 3.615602 5.167372 4.153778 4.998786 4.026095 1.094843 4.877482 4.276747 6.179408 4.941037 2.693090 3.478754 6.072658 5.149285 6.645259 5.439192 2.536158 3.784227 3.056258 5.735730 5.978447 4.828084 3.332757 0.000000 4.068221 2.697605 3.529217 2.217968 4.471640 4.841336 5.629822 4.918615 5.200493 5.223350 1.092460 4.796130 5.716354 6.076383 6.329846 3.171518 2.556480 5.726446 6.740800 6.312389 7.010082 3.746792 4.383243 2.539315 5.968942 6.604626 5.606020 3.914051 1.778197 0.000000 2.783627 3.364596 2.866879 2.150405 3.133302 3.458365 3.921850 3.211920 3.656533 3.647896 1.094841 3.861723 4.581821 4.684907 4.847971 3.899938 3.789470 4.839356 5.583314 5.196621 5.695176 3.225401 3.876753 2.382644 4.315405 4.892386 3.967882 2.235630 1.747444 1.728578 0.000000 2.708322 3.511561 2.529578 2.801528 2.197404 4.045028 4.787007 5.197029 3.418696 5.098843 4.104110 1.087154 4.692653 3.834523 6.393672 4.670775 4.336753 2.103438 6.072723 3.352209 6.806848 3.580968 2.113797 2.255473 5.489518 5.269242 6.286296 4.975640 4.823697 4.752297 4.134697 0.000000 2.705914 4.764003 2.683454 4.171375 3.901239 2.178649 5.134556 4.693094 4.870505 3.408151 4.821293 4.574413 1.088506 6.098573 3.859013 4.585222 6.207968 5.872175 2.131471 6.531478 3.379219 2.247178 2.679160 4.832941 6.214101 5.141044 5.528507 4.922454 4.529606 5.879814 4.967193 4.374414 0.000000 4.676077 7.461491 5.892004 6.116322 3.436928 5.229428 2.621010 4.063584 2.175585 4.999220 6.281051 3.839805 6.446714 1.088990 6.057197 8.463404 7.987300 3.365663 7.292856 2.131222 7.124664 6.740818 6.217615 5.501708 2.317400 2.877295 4.565514 4.355760 6.945557 6.837211 5.389471 4.922654 6.924735 0.000000 4.631587 7.712441 5.709452 6.518713 5.273605 3.425386 3.715461 2.718117 4.932175 2.169525 5.998140 6.682849 3.858833 6.126374 1.087495 7.607308 8.733908 7.596010 3.381429 7.358156 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6.174120 6.157943 5.211962 4.850405 5.110453 4.532599 4.014856 4.742186 3.832423 2.565660 3.079210 1.785937 0.000000 3.640470 2.883899 2.858659 2.211834 4.689850 4.165634 5.869816 4.884310 5.630749 4.725725 1.105810 5.226817 4.708267 6.800192 5.664623 2.844294 3.683963 6.478005 5.646409 7.194366 6.077774 2.533963 3.748138 3.099921 6.410009 6.715796 5.554126 4.030685 0.000000 4.113059 2.868299 3.531276 2.210074 4.671350 5.012906 5.817907 5.111160 5.441563 5.438113 1.105231 5.008679 5.882030 6.358297 6.591905 3.464306 2.965934 6.002095 6.956706 6.633407 7.275595 3.740344 4.348445 2.506594 6.096720 6.829456 5.774170 4.069966 1.791988 0.000000 2.810159 3.505214 2.765688 2.187567 3.556521 3.442483 4.288438 3.393661 4.178293 3.678846 1.104871 4.353646 4.467609 5.328840 4.830052 4.105807 4.159719 5.472244 5.450119 5.908898 5.609500 2.901233 3.826758 2.503952 4.699725 5.235656 4.078098 2.404609 1.786444 1.787442 0.000000 2.665556 3.227395 2.464890 2.822751 2.189271 3.951873 4.825156 5.195794 3.452854 5.058924 4.259838 1.093160 4.504889 3.873601 6.319138 4.374407 3.990427 2.149071 5.894771 3.416951 6.684352 3.512942 1.979090 2.401091 5.496623 5.391347 6.295459 4.914158 4.938113 4.849103 4.440079 0.000000 2.697252 4.897474 2.694782 4.229854 3.769242 2.179954 5.162095 4.705994 4.775789 3.447152 4.885183 4.348348 1.095398 5.940366 3.905044 4.935076 6.334294 5.619930 2.173011 6.322783 3.436297 2.323378 2.671852 4.799777 6.238062 5.261533 5.573643 4.879854 4.775375 5.970128 4.803948 4.107239 0.000000 4.692136 7.393664 5.928667 6.217061 3.437897 5.188593 2.613769 4.120601 2.160079 4.988735 6.700370 3.878608 6.350154 1.098015 6.013705 8.629766 7.832140 3.415929 7.187100 2.166801 7.043694 6.760690 6.233509 5.433402 2.359424 2.813391 4.656487 4.425920 7.603384 7.110364 6.019457 4.971527 6.784689 0.000000 4.651028 8.035410 5.775162 6.672044 5.269607 3.435137 3.749563 2.758979 4.923295 2.167374 6.289387 6.671332 3.907051 6.116590 1.097138 8.361510 9.134507 7.582861 3.435124 7.352113 2.178063 5.520581 6.550968 6.893929 4.389148 3.482873 2.393127 3.601547 6.336255 7.146812 5.370558 7.200618 5.002168 6.230173 0.000000 5.437964 2.113649 3.964332 3.439216 6.167358 6.317036 8.416298 7.916579 7.534203 7.483487 4.146808 5.787305 6.307607 8.359008 8.464992 1.105633 2.676025 6.856439 7.449733 8.099518 8.461669 3.928914 3.719676 4.188052 9.087217 9.151826 8.845954 7.227970 3.919783 4.383268 5.174894 4.853961 5.643921 9.401903 9.396147 0.000000 5.034240 2.185543 3.686496 2.926264 5.960244 5.770519 7.795814 7.038404 7.189509 6.703524 2.930555 5.958979 5.932757 8.182949 7.634732 1.118150 2.792192 7.145223 6.967413 8.196925 7.761022 3.422062 3.956884 3.859351 8.398911 8.605377 7.836594 6.242007 2.430584 3.112735 3.979827 5.253749 5.544347 9.137101 8.454552 1.793812 0.000000 4.148762 2.130229 2.695861 2.728005 5.166698 4.771319 7.222337 6.576927 6.521893 5.944193 3.345214 5.130997 4.635123 7.550024 6.809356 1.103699 3.405731 6.411285 5.708635 7.536873 6.720132 2.318421 2.645042 3.732618 8.005551 7.865320 7.479946 6.010441 2.928660 3.994553 4.182206 4.322471 4.030250 8.560993 7.764955 1.781861 1.797897 0.000000 5.762158 2.117251 4.553692 3.422129 5.988440 7.000444 8.244782 8.035415 7.186464 8.029746 4.231078 5.315298 7.418034 7.687794 9.254156 2.680820 1.105982 6.012060 8.729538 7.205620 9.575706 5.025960 4.379792 3.545564 8.678688 9.122703 8.979231 7.216375 4.562461 4.004740 5.219071 4.518551 6.896010 8.684445 10.087519 2.430788 3.117959 3.674243 0.000000 4.830136 2.119676 3.981751 2.669378 4.761993 6.195367 6.848175 6.804646 5.775065 7.059419 3.510869 4.121239 6.913181 6.160661 8.392733 3.400475 1.104751 4.684277 8.269738 5.718457 8.937058 4.726328 4.018492 2.269544 7.152413 7.785195 7.734281 5.968224 4.241954 3.219001 4.261896 3.608644 6.585463 7.097292 9.135335 3.667018 3.813581 4.232368 1.787817 0.000000 5.412101 2.186962 4.368631 2.899965 5.750147 6.577722 7.585718 7.180383 6.780206 7.362482 3.057545 5.447464 7.206372 7.416590 8.580312 2.797014 1.119017 6.245940 8.443596 7.213278 9.071977 4.743774 4.637913 3.064097 7.903093 8.565689 7.997226 6.222595 3.450246 2.486237 4.039376 4.907965 6.927211 8.312125 9.286606 3.120455 2.678898 3.821394 1.793745 1.799418 0.000000 4.624540 5.235971 4.841186 4.907488 3.466959 5.824871 5.475050 6.401498 3.951652 6.635313 6.196086 2.166114 6.533868 3.423780 7.906417 6.551304 5.456202 1.095933 7.829849 2.184422 8.446194 5.918955 4.429259 4.077492 5.820636 5.939620 7.407472 6.228297 7.068359 6.526230 6.235698 2.457884 6.252067 4.334859 8.631812 6.874411 7.402500 6.676100 5.853115 4.659009 6.356719 0.000000 4.649966 7.171851 4.960662 6.400713 5.712664 3.450336 6.146790 5.448450 6.306764 3.938216 6.642246 6.576712 2.173542 7.525484 3.436855 6.980485 8.617212 7.757782 1.095864 8.189676 2.182410 4.322871 5.143025 7.021670 7.211143 5.919177 5.934385 5.925418 6.314652 7.742599 6.343871 6.518279 2.497203 8.136813 4.346740 7.716668 7.363209 5.983049 9.216435 8.930950 9.062798 8.493293 0.000000 5.405790 7.089872 6.205996 6.327672 3.969435 6.321162 4.671359 6.018114 3.473758 6.632529 7.243535 3.439000 7.290039 2.180138 7.806738 8.454606 7.296032 2.187918 8.378546 1.094952 8.613024 7.235857 6.132480 5.385625 4.644066 4.968135 6.791327 6.070863 8.215484 7.540479 6.910310 4.326362 7.358742 2.500841 8.262085 8.979194 9.150514 8.528807 7.910307 6.403516 7.984303 2.536103 9.191508 0.000000 5.379629 8.488616 6.153129 7.385147 6.288899 3.938297 5.613171 4.737551 6.369466 3.455745 7.225367 7.499432 3.440583 7.601029 2.181459 8.476820 9.813072 8.563281 2.182921 8.616387 1.095409 5.605838 6.676072 7.861472 6.495001 5.218470 4.746718 5.455624 6.985112 8.242546 6.581410 7.759505 4.343986 7.914352 2.511946 9.389489 8.656897 7.624566 10.605445 10.008602 10.082288 9.490889 2.520805 9.574507 0.000000 0.3620248 0.2624314 0.1811677 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= 255 255 255 255 255 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 76758 LenC2= 13789 LenP2D= 43940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.60D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 253 254 254 254 254 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -846.322481634049 -846.441233106333 -0.118751472284 -846.649188508249 -0.207955401916 -846.180578633314 0.468609874935 -846.657029167158 -0.476450533844 -846.711962974995 -0.054933807837 -846.712260450011 -0.000297475016 -846.712312703509 -0.000052253497 -846.712313981801 -0.000001278292 -846.712197731058 0.000116250743 -846.712203694978 -0.000005963921 -846.712202155626 0.000001539353 -846.712204010330 -0.000001854704 -846.712204023001 -0.000000012672 -846.712204023815 -0.000000000814 -846.712204023887 -0.000000000072 -846.712204023879 0.000000000008 -846.712204024 17 8.434150721100e+02 -5.368905583517e+03 1.977534770794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 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. 7.27546297e-02 4.13554649e-01 -4.92194321e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008686151 0.007566743 -0.002563257 0.013194646 0.013265783 0.009243221 0.000218738 -0.004021672 0.001383774 -0.003149251 -0.005712941 -0.009312757 -0.004871931 0.000198551 0.004337282 -0.008187791 -0.007441870 0.003048890 0.006275596 -0.007118176 -0.005181595 -0.009068513 0.006956256 0.002501077 -0.008106523 -0.013008161 -0.007907344 -0.006329009 -0.000595395 -0.017129605 -0.024877527 -0.013155572 -0.012721017 0.008317447 0.005919770 0.008557739 0.007620847 0.002893432 0.009777333 -0.003006905 0.006352185 -0.002090739 0.000887514 -0.004191668 -0.001820071 0.017455129 0.014800425 0.015186411 0.014246764 0.002108510 0.013777015 0.008310139 0.010539072 0.006618324 0.005139474 0.006228856 0.008642621 -0.001693331 -0.020990451 -0.003563195 -0.016809289 0.004761689 -0.003271790 -0.005958717 0.001050779 -0.001740795 0.009829174 -0.001103664 0.004385304 0.001899505 -0.007566058 0.003535048 0.000149531 -0.007873039 -0.001051800 -0.007752238 0.001684431 0.000778455 -0.004617402 0.000697852 -0.003051307 0.009104483 -0.001173407 -0.001462193 -0.002335653 0.005556826 -0.000140530 0.008032441 0.002023367 -0.000172430 -0.006173549 -0.005308267 -0.002492999 -0.000182720 0.007242569 0.000588647 0.005053619 -0.000719774 0.003011388 -0.005186571 -0.000731385 -0.004193735 -0.001381050 -0.002954615 -0.005973679 0.006016457 0.002602237 0.000914117 -0.005387699 0.002590574 -0.010945283 -0.006647528 -0.002817281 0.002487499 0.004908106 0.004255581 0.002799129 -0.002154464 -0.006218665 -0.000629456 -0.001585386 0.003328541 -0.012448483 0.005721033 0.000153887 0.003572657 -0.000797654 0.004109760 0.005199830 0.001525281 -0.007084451 -0.000132679 -0.006331373 0.002898835 -0.000349021 0.024877527 0.007190555 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -846.735124475350 -846.735131368452 -0.000006893103 -846.735131315729 0.000000052723 -846.735131397986 -0.000000082257 -846.735131404083 -0.000000006096 -846.735131405080 -0.000000000997 -846.735131405161 -0.000000000081 -846.735131405140 0.000000000021 -846.735131405 8 8.422012736106e+02 -5.313411399621e+03 1.950607265998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.016965 -13.985537 -9.940540 -9.937649 -9.923811 -9.922275 -9.908456 -9.907293 -9.907103 -9.905705 -9.902084 -9.900403 -9.900288 -9.899493 -9.897968 -9.896737 -9.894473 -9.892567 -9.890870 -9.890103 -9.878216 -0.865203 -0.830593 -0.772873 -0.762029 -0.720724 -0.693956 -0.679108 -0.678039 -0.650738 -0.637852 -0.632405 -0.607261 -0.583269 -0.576340 -0.543445 -0.531905 -0.523407 -0.508497 -0.493997 -0.460956 -0.454029 -0.433202 -0.426360 -0.418382 -0.410359 -0.407220 -0.404106 -0.389126 -0.387016 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1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 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1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.15910 0.83111 0.80013 0.79313 0.93054 0.92680 1.22933 0.07981 0.08168 0.44681 1.15937 0.83097 0.82755 0.73499 0.89447 0.94557 1.17552 0.06922 0.08382 0.38297 1.17433 0.81409 0.73038 0.68264 0.86053 0.85024 0.91950 0.08258 0.17442 0.17032 1.17440 0.81403 0.73086 0.57269 0.81563 0.90849 0.85027 -0.00101 0.14215 0.01649 1.17440 0.81387 0.75719 0.40094 0.89867 0.82192 0.84033 0.02464 -0.01073 0.11557 1.17438 0.81386 0.75957 0.37620 0.81860 0.85550 0.89510 -0.01074 0.12784 -0.02554 1.17427 0.81415 0.72313 0.65802 0.89324 0.88022 0.89691 0.17880 0.13183 0.17104 1.17423 0.81412 0.71786 0.70725 0.93499 0.86238 0.88819 0.24207 0.09974 0.15874 1.17437 0.81392 0.75147 0.41007 0.86212 0.90843 0.81443 0.00511 -0.16042 0.09191 1.17438 0.81384 0.75588 0.38702 0.91237 0.83061 0.84717 -0.12687 0.09815 -0.07977 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3015 1.0790 -0.9645 1.4783 -118.1388 -120.8249 -125.8393 2.5266 2.4625 5.1338 3.4622 0.7761 -4.2383 2.5266 2.4625 5.1338 -31.5229 -41.9159 17.0554 1.4218 5.4398 -2.6519 -11.6151 -0.9370 13.7846 -21.6126 -4353.2443 -3178.5230 -925.4181 -187.4066 51.1207 -138.0870 59.6161 25.1890 57.6440 -1266.8320 -908.5150 -710.3665 26.4618 19.3974 -65.8193 0 -846.7351314 6.113E-9 5.573E-6 2.5740614,0.5769804,-3.1510418,1.8784639,1.8307819,3.8168312 C01 [X(C19H24N2)] 0.1186067 0.4245142 -0.379476 @ -0.000013000 0.000004732 -0.000001642 -0.000022182 -0.000010320 -0.000001673 0.000009500 0.000009165 0.000002876 0.000005650 0.000000934 0.000013003 0.000001156 -0.000006645 -0.000004159 0.000011774 -0.000003768 -0.000002670 0.000003483 0.000001785 0.000000302 -0.000000675 -0.000004671 0.000005587 -0.000001315 0.000002655 -0.000004610 -0.000000161 -0.000002079 -0.000006949 -0.000007571 -0.000003477 -0.000010188 -0.000001760 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-0.000006904 -0.000001950 -0.000003218 0.000006289 -0.000001852 0.000001381 0.000003897 0.000000317 -0.000000778 0.000007002 -0.000004630 0.000002235 0.000007458 -0.000001604 0.000003168 -0.000008415 -0.000003115 0.000002725 0.000006409 0.000001199 0.000000202 -0.000010905 256.2166999999999 AuxInfo=1/0/N:11,16,17,20,21,18,19,14,15,12,13,7,8,3,4,9,10,5,6,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3/rA:45NNCCC3C3CCC3C3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;;s7;s5s7;s6s8;s4;s5;s6;s9;s10;s2;s2;s12;s13;s14s18;s15s19;s3;s3;s4;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000102742 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.2166999999999 0 1 AuxInfo=1/0/N:11,16,17,20,21,18,19,14,15,12,13,7,8,3,4,9,10,5,6,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3/rA:45NNCCC3C3CCC3C3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;;s7;s5s7;s6s8;s4;s5;s6;s9;s10;s2;s2;s12;s13;s14s18;s15s19;s3;s3;s4;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16432.inp" -scrdir="/scratch/" chk=000102742-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 000102742 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000225 0.000066 0.096673 0.025794 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.596188e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1673.8677042949 258 600 258 76 76 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:11,16,17,20,21,18,19,14,15,12,13,7,8,3,4,9,10,5,6,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3/rA:45NNCCC3C3CCC3C3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;;s7;s5s7;s6s8;s4;s5;s6;s9;s10;s2;s2;s12;s13;s14s18;s15s19;s3;s3;s4;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.785986 0.000000 1.486176 2.487647 0.000000 2.531187 1.491597 1.557224 0.000000 1.438883 4.306913 2.515515 3.132340 0.000000 1.441977 4.931056 2.484494 3.709583 2.520049 0.000000 3.155447 6.520004 4.590623 5.100670 2.650308 3.145366 0.000000 2.890066 6.161979 4.181266 4.683729 3.104949 2.527980 1.547319 0.000000 2.540784 5.595646 3.845729 4.322055 1.436617 3.123832 1.531450 2.618254 0.000000 2.487569 5.991843 3.691046 4.623241 3.198709 1.422720 2.516736 1.510631 3.191700 0.000000 3.160913 2.575266 2.561899 1.552198 3.947356 3.976931 5.189592 4.404154 4.829883 4.508397 0.000000 2.458586 3.979714 2.851361 3.222697 1.430863 3.704174 3.914907 4.516545 2.457106 4.585462 4.432518 0.000000 2.478223 5.338308 2.942330 4.400984 3.598259 1.420706 4.436121 3.832898 4.350089 2.456202 4.785386 4.505737 0.000000 3.803900 6.379119 4.948249 5.260165 2.452415 4.489084 2.492716 3.866679 1.419772 4.558122 5.899522 2.780721 5.621613 0.000000 3.771398 7.170890 4.834284 5.867663 4.532620 2.445873 3.545237 2.557510 4.436112 1.414712 5.645094 5.886368 2.809950 5.719320 0.000000 4.528178 1.476714 3.075902 2.512134 5.365755 5.373011 7.465958 6.879419 6.692903 6.470916 3.099007 5.192006 5.469198 7.618897 7.461027 0.000000 4.911400 1.475364 3.805889 2.483896 5.153090 6.163913 7.267300 7.014063 6.291928 7.096939 3.209618 4.650783 6.724443 6.865977 8.349084 2.448241 0.000000 3.769222 5.054027 4.247951 4.427128 2.484779 4.918501 4.379419 5.331864 2.855926 5.620155 5.589668 1.406614 5.752718 2.420454 6.898014 6.366907 5.434868 0.000000 3.774376 6.636993 4.298216 5.695644 4.830705 2.461174 5.093052 4.352745 5.335942 2.842399 5.864987 5.833170 1.410702 6.603318 2.439497 6.614030 8.034529 7.014325 0.000000 4.310900 6.187115 5.143254 5.338698 2.874585 5.250188 3.828578 5.079860 2.488239 5.620410 6.253963 2.439665 6.239124 1.408269 6.836427 7.513760 6.528151 1.411364 7.359902 0.000000 4.284287 7.460095 5.091652 6.331120 5.215889 2.842903 4.733468 3.858718 5.375893 2.466070 6.243445 6.426245 2.445507 6.649308 1.413077 7.534450 8.772710 7.519763 1.413698 7.625868 0.000000 2.086772 2.923417 1.103194 2.182952 3.401351 2.464674 5.096247 4.391765 4.616477 3.638365 2.678805 3.911433 2.557552 5.838743 4.550568 2.981730 4.330878 5.316485 3.752312 6.158537 4.609758 0.000000 2.175612 2.520846 1.109772 2.176216 2.843412 3.130657 5.237738 5.052328 4.270179 4.472538 3.487190 2.700487 3.267725 5.184795 5.550475 3.083411 3.854170 4.030058 4.647126 5.124725 5.636257 1.782477 0.000000 2.641469 2.079408 2.161997 1.106347 2.695425 4.007856 4.707055 4.586265 3.754549 4.803000 2.164528 2.587091 4.906964 4.480426 6.157658 3.409026 2.567130 3.592200 6.239999 4.451081 6.780152 3.058777 2.618285 0.000000 4.063515 7.102180 5.418099 5.681745 3.414999 4.186235 1.107683 2.175681 2.141464 3.458375 5.642339 4.523538 5.513981 2.603070 4.396728 8.135216 7.669711 4.753627 6.145277 3.970389 5.678538 5.973702 6.097997 5.155691 0.000000 3.739870 7.340887 5.225043 5.957449 3.272328 3.412401 1.109241 2.164610 2.169377 2.689654 6.123214 4.480556 4.483326 2.882833 3.359092 8.221110 8.184989 4.862906 4.920102 4.214679 4.450202 5.654289 5.765192 5.624336 1.771575 0.000000 3.969742 7.126116 5.208000 5.641566 4.189681 3.439310 2.174995 1.105427 3.535033 2.155805 5.152290 5.591149 4.608366 4.627254 2.650266 7.781791 7.931714 6.326356 4.856060 5.931710 4.058777 5.310032 6.115901 5.565127 2.418263 2.533764 0.000000 2.722580 5.423203 3.763492 3.933458 3.027524 2.778410 2.177316 1.107530 2.814807 2.160658 3.461802 4.330567 4.139076 4.047096 3.331131 6.174120 6.157943 5.211962 4.850404 5.110453 4.532599 4.014855 4.742186 3.832423 2.565661 3.079210 1.785937 0.000000 3.640470 2.883898 2.858658 2.211834 4.689851 4.165634 5.869816 4.884310 5.630750 4.725725 1.105811 5.226816 4.708267 6.800192 5.664624 2.844294 3.683963 6.478004 5.646408 7.194365 6.077774 2.533963 3.748138 3.099920 6.410009 6.715796 5.554126 4.030685 0.000000 4.113059 2.868300 3.531275 2.210074 4.671350 5.012906 5.817908 5.111160 5.441563 5.438113 1.105231 5.008679 5.882030 6.358297 6.591906 3.464307 2.965935 6.002095 6.956705 6.633408 7.275595 3.740344 4.348446 2.506594 6.096721 6.829455 5.774169 4.069966 1.791988 0.000000 2.810159 3.505215 2.765688 2.187568 3.556522 3.442483 4.288438 3.393660 4.178294 3.678846 1.104871 4.353646 4.467609 5.328840 4.830053 4.105808 4.159720 5.472245 5.450118 5.908899 5.609500 2.901233 3.826758 2.503951 4.699725 5.235655 4.078097 2.404608 1.786445 1.787442 0.000000 2.665556 3.227395 2.464890 2.822751 2.189271 3.951873 4.825156 5.195793 3.452854 5.058924 4.259838 1.093160 4.504889 3.873601 6.319138 4.374408 3.990427 2.149070 5.894770 3.416951 6.684352 3.512942 1.979090 2.401092 5.496623 5.391346 6.295459 4.914158 4.938113 4.849104 4.440080 0.000000 2.697253 4.897474 2.694783 4.229855 3.769242 2.179954 5.162096 4.705994 4.775790 3.447152 4.885184 4.348348 1.095398 5.940367 3.905044 4.935076 6.334294 5.619930 2.173010 6.322783 3.436297 2.323379 2.671853 4.799777 6.238063 5.261533 5.573643 4.879854 4.775375 5.970128 4.803949 4.107239 0.000000 4.692136 7.393664 5.928668 6.217061 3.437898 5.188594 2.613769 4.120602 2.160079 4.988735 6.700370 3.878609 6.350155 1.098016 6.013706 8.629766 7.832140 3.415930 7.187101 2.166800 7.043694 6.760690 6.233510 5.433402 2.359425 2.813391 4.656487 4.425921 7.603384 7.110365 6.019457 4.971527 6.784690 0.000000 4.651028 8.035409 5.775162 6.672044 5.269607 3.435137 3.749563 2.758979 4.923295 2.167374 6.289387 6.671332 3.907051 6.116591 1.097137 8.361510 9.134507 7.582861 3.435124 7.352113 2.178062 5.520581 6.550968 6.893929 4.389148 3.482873 2.393127 3.601546 6.336255 7.146811 5.370557 7.200618 5.002167 6.230174 0.000000 5.437963 2.113648 3.964331 3.439215 6.167357 6.317034 8.416298 7.916578 7.534203 7.483487 4.146807 5.787304 6.307607 8.359007 8.464992 1.105632 2.676025 6.856438 7.449732 8.099518 8.461669 3.928913 3.719676 4.188051 9.087216 9.151825 8.845953 7.227969 3.919781 4.383267 5.174894 4.853961 5.643921 9.401902 9.396146 0.000000 5.034241 2.185544 3.686496 2.926264 5.960245 5.770519 7.795815 7.038403 7.189510 6.703524 2.930555 5.958979 5.932757 8.182949 7.634733 1.118150 2.792193 7.145223 6.967413 8.196926 7.761022 3.422062 3.956885 3.859351 8.398911 8.605377 7.836594 6.242007 2.430584 3.112735 3.979827 5.253750 5.544347 9.137102 8.454552 1.793812 0.000000 4.148762 2.130229 2.695861 2.728006 5.166699 4.771319 7.222338 6.576927 6.521893 5.944194 3.345214 5.130997 4.635124 7.550024 6.809356 1.103699 3.405732 6.411284 5.708635 7.536873 6.720133 2.318421 2.645042 3.732618 8.005552 7.865320 7.479946 6.010441 2.928660 3.994554 4.182207 4.322471 4.030250 8.560993 7.764955 1.781860 1.797898 0.000000 5.762158 2.117251 4.553692 3.422129 5.988440 7.000444 8.244782 8.035414 7.186464 8.029746 4.231077 5.315297 7.418034 7.687794 9.254156 2.680820 1.105982 6.012060 8.729537 7.205620 9.575707 5.025960 4.379792 3.545564 8.678688 9.122702 8.979231 7.216375 4.562460 4.004741 5.219072 4.518551 6.896010 8.684445 10.087519 2.430788 3.117960 3.674243 0.000000 4.830135 2.119676 3.981751 2.669378 4.761993 6.195366 6.848175 6.804645 5.775065 7.059419 3.510868 4.121238 6.913180 6.160661 8.392733 3.400475 1.104751 4.684276 8.269737 5.718457 8.937058 4.726328 4.018492 2.269544 7.152413 7.785195 7.734280 5.968223 4.241953 3.219001 4.261896 3.608644 6.585463 7.097291 9.135335 3.667017 3.813582 4.232368 1.787817 0.000000 5.412101 2.186962 4.368630 2.899965 5.750147 6.577721 7.585718 7.180382 6.780206 7.362482 3.057544 5.447464 7.206372 7.416590 8.580312 2.797014 1.119018 6.245940 8.443595 7.213278 9.071977 4.743774 4.637912 3.064096 7.903093 8.565689 7.997226 6.222595 3.450245 2.486237 4.039376 4.907965 6.927211 8.312125 9.286606 3.120455 2.678898 3.821394 1.793745 1.799419 0.000000 4.624539 5.235971 4.841186 4.907488 3.466959 5.824871 5.475050 6.401497 3.951652 6.635313 6.196086 2.166114 6.533868 3.423779 7.906417 6.551304 5.456202 1.095933 7.829848 2.184422 8.446194 5.918955 4.429259 4.077493 5.820636 5.939620 7.407471 6.228296 7.068359 6.526231 6.235698 2.457884 6.252068 4.334859 8.631812 6.874410 7.402500 6.676101 5.853115 4.659009 6.356719 0.000000 4.649966 7.171850 4.960662 6.400712 5.712664 3.450336 6.146791 5.448450 6.306764 3.938217 6.642246 6.576712 2.173542 7.525485 3.436856 6.980484 8.617212 7.757782 1.095864 8.189676 2.182411 4.322871 5.143025 7.021670 7.211143 5.919178 5.934385 5.925417 6.314652 7.742599 6.343871 6.518279 2.497202 8.136813 4.346740 7.716667 7.363209 5.983049 9.216434 8.930950 9.062797 8.493293 0.000000 5.405790 7.089872 6.205996 6.327672 3.969435 6.321162 4.671360 6.018114 3.473758 6.632529 7.243535 3.439000 7.290038 2.180138 7.806738 8.454607 7.296032 2.187919 8.378546 1.094952 8.613024 7.235857 6.132480 5.385626 4.644066 4.968135 6.791326 6.070863 8.215484 7.540480 6.910310 4.326362 7.358742 2.500841 8.262086 8.979194 9.150515 8.528807 7.910307 6.403516 7.984303 2.536103 9.191508 0.000000 5.379629 8.488616 6.153129 7.385147 6.288898 3.938296 5.613171 4.737551 6.369465 3.455744 7.225367 7.499431 3.440582 7.601029 2.181459 8.476819 9.813071 8.563281 2.182921 8.616386 1.095409 5.605838 6.676072 7.861472 6.495001 5.218470 4.746718 5.455624 6.985112 8.242545 6.581409 7.759504 4.343985 7.914352 2.511946 9.389489 8.656897 7.624566 10.605445 10.008601 10.082287 9.490889 2.520805 9.574506 0.000000 C19H24N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:11,16,17,20,21,18,19,14,15,12,13,7,8,3,4,9,10,5,6,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3/rA:45NNCCC3C3CCC3C3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;;s7;s5s7;s6s8;s4;s5;s6;s9;s10;s2;s2;s12;s13;s14s18;s15s19;s3;s3;s4;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3620248 0.2624314 0.1811677 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 76758 LenC2= 13789 LenP2D= 43940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.60D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 253 253 254 254 254 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -846.377368749672 -846.486960382121 -0.109591632449 -846.670901479831 -0.183941097710 -846.162190931195 0.508710548637 -846.673263633691 -0.511072702496 -846.734833088705 -0.061569455014 -846.735042114759 -0.000209026054 -846.735081802593 -0.000039687834 -846.735084400758 -0.000002598164 -846.735201670382 -0.000117269624 -846.735207989825 -0.000006319443 -846.735206279286 0.000001710539 -846.735208327016 -0.000002047730 -846.735208344149 -0.000000017133 -846.735208345296 -0.000000001147 -846.735208345501 -0.000000000205 -846.735208345474 0.000000000026 -846.735208345492 -0.000000000018 -846.735208345 18 8.422008537333e+02 -5.313410709557e+03 1.950606943183e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221860 IEndB= 221860 NGot= 402653184 MDV= 402514787 LenX= 402514787 LenY= 402447782 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652472 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= 820000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 4.27D+02 9.14D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 8.24D+01 1.25D+00. 135 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 2.75D-01 4.99D-02. 135 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 6.16D-05 6.70D-04. 68 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.37D-08 1.32D-05. 3 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 1.50D-12 7.63D-08. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.02D-15 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 614 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.680 26.037 247.772 -25.002 12.692 165.556 412.027 50.035 438.998 -77.601 38.918 313.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7604.800S 2017-07-26T16:30:48.000+02:00 -14.01697 -13.98554 -9.94054 -9.93767 -9.92380 -9.92227 -9.90846 -9.90729 -9.90712 -9.90572 -9.90210 -9.90041 -9.90030 -9.89950 -9.89796 -9.89674 -9.89448 -9.89258 -9.89088 -9.89010 -9.87820 -0.86520 -0.83060 -0.77289 -0.76203 -0.72073 -0.69395 -0.67911 -0.67804 -0.65074 -0.63785 -0.63241 -0.60726 -0.58327 -0.57634 -0.54345 -0.53191 -0.52341 -0.50850 -0.49400 -0.46096 -0.45403 -0.43321 -0.42636 -0.41838 -0.41036 -0.40722 -0.40411 -0.38913 -0.38701 -0.38131 -0.37813 -0.36896 -0.36373 -0.35175 -0.34790 -0.34383 -0.33942 -0.33389 -0.33161 -0.32225 -0.31905 -0.31191 -0.30972 -0.30209 -0.29874 -0.29390 -0.28898 -0.28752 -0.28332 -0.25059 -0.21895 -0.21312 -0.20690 -0.16106 -0.15596 -0.03623 -0.03023 -0.02627 -0.01615 0.06812 0.07591 0.08930 0.09194 0.09755 0.10526 0.10586 0.10996 0.11305 0.11490 0.11813 0.12615 0.12786 0.13251 0.13326 0.14242 0.14425 0.14655 0.14799 0.15395 0.15992 0.16289 0.16796 0.17348 0.18007 0.18308 0.18708 0.19090 0.19977 0.20512 0.20784 0.21388 0.22380 0.22774 0.23031 0.23338 0.23849 0.24201 0.25246 0.25521 0.26217 0.26806 0.27414 0.27680 0.28135 0.28688 0.29276 0.29946 0.31103 0.31320 0.32105 0.32598 0.33077 0.34035 0.34478 0.35157 0.35721 0.36001 0.36117 0.36552 0.36944 0.37236 0.37470 0.38077 0.38474 0.38994 0.39700 0.40137 0.40730 0.40998 0.41480 0.41907 0.42766 0.43092 0.43469 0.43925 0.44577 0.45068 0.46139 0.47440 0.47820 0.48627 0.49978 0.51070 0.51325 0.52074 0.53198 0.54198 0.54545 0.54914 0.57164 0.57677 0.60042 0.61368 0.62538 0.63436 0.63823 0.64282 0.65951 0.66443 0.68170 0.69893 0.70039 0.72485 0.72983 0.76062 0.78383 0.79556 0.81544 0.83165 0.84039 0.88797 0.89550 0.91819 0.91862 0.92919 0.93564 0.94696 0.96294 0.97262 0.97857 1.00236 1.00461 1.01704 1.02344 1.03014 1.03438 1.03780 1.06564 1.06899 1.09610 1.10313 1.11895 1.13089 1.13852 1.14858 1.16063 1.16798 1.18602 1.20733 1.21724 1.23313 1.24608 1.25200 1.26931 1.27979 1.30986 1.31977 1.33464 1.36302 1.38064 1.42356 1.47415 1.49442 1.51146 1.52486 1.62504 22.31310 22.37128 22.50317 22.55347 22.57082 22.58325 22.59090 22.59947 22.60299 22.62955 22.65269 22.67138 22.68239 22.69853 22.70492 22.70880 22.72662 22.79587 22.80181 31.53701 31.60399 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.278653 -0.104538 -0.459080 -0.023729 0.163523 0.215042 -0.521543 -0.599367 0.328311 0.387056 -0.739211 -0.335303 -0.331321 -0.363539 -0.431671 -0.642897 -0.624050 -0.276448 -0.251821 -0.274612 -0.252096 0.228200 0.223659 0.248064 0.219241 0.236668 0.209892 0.219317 0.215168 0.219216 0.234478 0.262523 0.248319 0.225276 0.234663 0.221524 0.196012 0.235181 0.220052 0.226454 0.189214 0.225487 0.224987 0.226281 0.226073 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 N N C C C C C C C C C C C C C C C C C C C -0.278653 -0.104538 -0.007221 0.224334 0.163523 0.215042 -0.065634 -0.170159 0.328311 0.387056 -0.070349 -0.072780 -0.083003 -0.138263 -0.197008 0.009820 0.011670 -0.050961 -0.026834 -0.048330 -0.026024 0.00000 2.21345403e-01 -3.87208312e-01 3.73324058e-01 2.40680266e+02 2.60374380e+01 2.47772166e+02 -2.50017441e+01 1.26915046e+01 1.65555966e+02 -3.5974 -0.0007 -0.0006 -0.0003 4.3787 13.2806 30.6870 37.1866 51.6683 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6431 37.0721 51.6616 56.3718 80.1715 113.4055 132.3952 156.7881 187.4984 200.1046 205.9913 224.2434 243.0734 255.4504 265.1632 268.4525 298.1157 319.5195 343.8364 379.5008 390.6368 416.6403 438.4194 455.6832 462.4245 495.6777 500.5726 530.1751 540.0821 559.6903 589.8504 605.6426 619.0924 675.5427 714.8141 741.0616 753.1601 757.8966 763.9888 777.5600 800.4956 847.5385 858.4279 861.0517 867.1331 918.2287 930.9794 938.7834 944.4504 966.2328 970.5157 975.2348 978.2501 1032.4932 1039.0607 1041.4589 1045.3544 1056.0478 1066.7612 1090.0252 1104.5502 1112.2144 1124.6404 1134.3871 1148.7199 1163.7428 1172.9318 1175.9907 1189.1946 1198.0194 1211.6802 1222.8459 1228.7039 1240.4665 1268.1305 1273.3932 1297.0752 1307.4973 1322.5844 1328.1125 1355.8050 1359.2095 1368.7357 1377.4036 1378.2352 1386.4171 1421.2541 1433.2114 1442.1786 1443.8462 1456.8646 1458.2480 1463.1672 1466.9496 1469.3653 1477.1209 1483.8051 1488.6195 1494.4213 1496.6830 1504.7403 1580.9524 1592.5837 1603.6430 1612.8786 2861.3487 2875.2477 2958.1478 2963.2412 2979.6092 2986.0740 3008.3358 3009.5905 3016.7309 3017.8230 3051.3709 3061.5256 3069.7361 3075.6021 3078.9290 3080.1126 3108.1724 3116.8612 3127.9318 3128.0991 3144.2823 3153.8334 3161.7018 3167.6124 3.3152 3.8403 3.5246 3.6875 3.0316 3.4675 3.8517 3.1350 2.9466 1.0397 3.1396 1.1961 1.2603 2.1526 2.5913 3.3628 3.1731 4.4149 3.5056 2.5310 3.7741 2.6501 2.7399 3.5665 2.7968 2.8543 3.5545 3.0136 3.7689 4.4472 3.0722 4.7420 5.1607 5.1309 3.4369 3.0712 1.4894 2.5065 1.5622 2.7055 4.0819 2.3908 1.3375 2.3264 1.5967 1.9679 1.5764 1.5172 1.4272 1.8867 2.1542 1.3292 1.3229 3.5986 1.4884 3.1809 2.2223 2.2408 2.2478 1.2496 2.3096 1.9345 1.9939 1.7285 1.6821 1.1981 1.0603 1.2459 2.4862 1.6311 2.7062 2.1595 1.4216 1.4519 2.3279 1.5276 1.3840 1.6571 1.5123 1.5511 1.9959 1.4740 1.2880 2.6787 1.6530 3.1523 1.1463 2.1935 1.5113 1.5596 1.1534 1.0564 1.0985 1.1217 1.0489 1.0633 1.9958 1.0689 1.9436 1.1863 1.1711 6.5707 7.2449 6.1821 6.1275 1.0557 1.0558 1.0670 1.0613 1.0354 1.0633 1.0836 1.0735 1.0970 1.0747 1.1009 1.0948 1.1004 1.0993 1.0986 1.0985 1.0878 1.0868 1.0877 1.0878 1.0935 1.0943 1.1006 1.0975 0.0018 0.0031 0.0055 0.0069 0.0115 0.0263 0.0398 0.0454 0.0610 0.0245 0.0785 0.0354 0.0439 0.0828 0.1073 0.1428 0.1662 0.2656 0.2442 0.2148 0.3393 0.2710 0.3103 0.4363 0.3524 0.4132 0.5248 0.4991 0.6477 0.8208 0.6298 1.0248 1.1654 1.3796 1.0347 0.9937 0.4978 0.8483 0.5372 0.9637 1.5411 1.0118 0.5807 1.0162 0.7074 0.9776 0.8050 0.7878 0.7500 1.0378 1.1955 0.7449 0.7459 2.2603 0.9468 2.0327 1.4308 1.4724 1.5071 0.8748 1.6602 1.4099 1.4859 1.3105 1.3077 0.9560 0.8594 1.0151 2.0715 1.3793 2.3409 1.9026 1.2645 1.3163 2.2057 1.4594 1.3719 1.6691 1.5586 1.6120 2.1617 1.6044 1.4216 2.9943 1.8500 3.5699 1.3643 2.6546 1.8520 1.9157 1.4424 1.3235 1.3856 1.4222 1.3343 1.3670 2.5889 1.3956 2.5575 1.5657 1.5624 9.6761 10.8264 9.3670 9.3915 5.0925 5.1424 5.5011 5.4907 5.4161 5.5858 5.7779 5.7291 5.8823 5.7666 6.0394 6.0458 6.1094 6.1269 6.1360 6.1404 6.1916 6.2207 6.2703 6.2713 6.3696 6.4129 6.4821 6.4880 0.0954 0.4262 0.2029 0.1216 0.0409 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