Gaussian 09 GINC-KIMIK2073 CBGUSER 000220553 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 218.1885999999999 0 1 AuxInfo=1/0/N:9,17,18,7,5,3,2,4,6,8,10,13,14,15,16,11,12,1/E:(2,3)(12,13)(14,15)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:45NCCCCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s10;s1;s11;s11;s12s13;s12s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7734.inp" -scrdir="/scratch/" chk=000220553.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 000220553 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 18 12 17 18 3 4 19 20 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 33 34 11 35 13 14 15 16 15 36 16 37 38 39 40 41 42 43 44 45 1.4306 1.4903 1.4902 1.5347 1.5342 1.1072 1.1071 1.5345 1.1071 1.1072 1.5365 1.1076 1.107 1.5352 1.1069 1.1069 1.499 1.1111 1.1087 1.5271 1.1076 1.1076 1.3391 1.0909 1.0959 1.0959 1.0957 1.4693 1.0923 1.4061 1.4043 1.4147 1.4133 1.3914 1.0898 1.3928 1.0899 1.0876 1.0873 1.1021 1.1044 1.1008 1.1009 1.1044 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 17 3 3 3 4 4 19 2 2 2 5 5 21 2 2 2 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 10 7 7 7 32 32 33 8 8 11 10 10 13 1 1 15 11 11 15 11 11 16 12 12 13 12 12 14 1 1 1 40 40 41 1 1 1 43 43 44 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 31 32 33 34 33 34 34 11 35 35 13 14 14 15 16 16 15 36 36 16 37 37 13 38 38 14 39 39 40 41 42 41 42 42 43 44 45 44 45 45 115.9903 116.0351 111.1142 111.3881 109.8314 109.8583 109.9102 109.9151 105.7856 111.4314 109.8739 109.8548 109.8702 109.8716 105.7844 111.4192 110.028 109.9407 109.5257 109.942 105.833 111.4884 109.9658 109.9619 109.7789 109.7765 105.7076 111.3236 109.9989 109.7241 108.8678 111.3447 105.4096 111.7171 109.8544 109.857 109.7061 109.7063 105.8302 123.3155 114.954 121.7233 111.6064 111.6075 111.1867 107.3661 107.4228 107.4226 123.8556 121.3842 114.7572 119.7504 121.6961 118.5514 120.5156 120.7125 118.4709 121.0106 119.6336 119.3549 121.0187 119.6405 119.3383 120.4711 120.406 119.1167 120.4741 120.5087 119.012 109.3866 109.4122 113.9013 106.7882 108.5703 108.5367 113.9208 109.3831 109.3967 108.558 108.555 106.7804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 18 18 12 12 12 18 18 18 12 12 12 17 17 17 4 4 4 19 19 19 20 20 20 3 3 3 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 27 27 28 28 5 5 5 29 29 29 30 30 30 6 6 31 31 8 8 35 35 10 10 14 14 10 10 13 13 1 1 16 16 1 1 15 15 11 11 36 36 11 11 37 37 1 1 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 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 15 16 15 16 40 41 42 40 41 42 43 44 45 43 44 45 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 10 31 10 31 32 33 34 32 33 34 32 33 34 11 35 11 35 13 14 13 14 15 36 15 36 16 37 16 37 13 38 13 38 14 39 14 39 12 38 12 38 12 39 12 39 -27.2584 159.1384 -160.4287 25.9681 174.5539 57.8963 -63.7627 -50.0722 -166.7298 71.6112 63.4793 -58.199 -174.8363 -71.8731 166.4486 49.8113 -179.9779 58.0064 -57.9735 -57.9697 -179.9854 64.0346 57.9892 -64.0265 179.9936 -179.9811 58.3418 -57.8365 58.0563 -63.6208 -179.7991 -57.9811 -179.6582 64.1635 -179.9912 -57.9894 58.0128 -57.9734 64.0284 -179.9694 58.0142 -179.9841 -63.9818 -179.9979 59.2384 -56.2848 -58.0297 -178.7934 65.6833 57.8582 -62.9054 -178.4287 -179.998 -58.0117 58.0136 57.8923 179.8786 -64.0961 -57.895 64.0913 -179.8833 130.8995 -50.0616 -107.6752 71.3637 8.1123 -172.8488 60.0892 -60.0543 -179.9828 -61.9823 177.8741 57.9456 -177.8357 62.0207 -57.9078 179.1031 -0.2273 0.1275 -179.2028 -142.2175 38.3036 37.1529 -142.326 -179.7579 0.5956 -0.2627 -179.9092 179.4799 0.0568 -0.005 -179.4281 -173.3566 5.7385 0.3878 179.4829 173.0791 -6.0843 -0.6525 -179.8159 0.0674 -179.0392 179.7149 0.6083 0.4679 179.6437 179.8927 -0.9315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 270 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= 13203 NPrTT= 65439 LenC2= 9792 LenP2D= 30577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.16D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00238 0.00295 0.00303 0.00311 0.00330 0.00363 0.00409 0.00511 0.00669 0.00824 0.01431 0.01661 0.01676 0.01757 0.01858 0.02026 0.02034 0.02074 0.02099 0.02121 0.02135 0.02158 0.02995 0.03407 0.03411 0.03428 0.03463 0.03476 0.04057 0.04768 0.04770 0.04775 0.04798 0.04842 0.05477 0.05481 0.05564 0.06945 0.06954 0.07078 0.07238 0.08367 0.08408 0.08423 0.08434 0.08444 0.09431 0.12244 0.12257 0.12280 0.12288 0.12299 0.12890 0.15702 0.15806 0.15958 0.15998 0.16000 0.16000 0.16000 0.16001 0.16006 0.16014 0.16053 0.16072 0.16111 0.16148 0.16490 0.21604 0.21888 0.21902 0.21909 0.21913 0.21929 0.22011 0.22316 0.23003 0.23486 0.24256 0.24919 0.25544 0.28151 0.28837 0.28953 0.29004 0.29029 0.29586 0.30108 0.32490 0.32636 0.32691 0.32744 0.32854 0.32858 0.32873 0.32902 0.32909 0.32912 0.32918 0.32925 0.32939 0.33079 0.33270 0.33341 0.33442 0.33457 0.33571 0.33613 0.33902 0.34139 0.34181 0.34336 0.34593 0.34775 0.34838 0.34858 0.35017 0.35756 0.36730 0.38276 0.40599 0.42066 0.43855 0.45099 0.45900 0.47505 0.52261 0.57842 RFO step: Lambda=-1.86637161D-08. 1 2 3 0.00185049 0.00000233 0.00000000 0.00000196 0.00000044 0.00000044 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 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 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 2.64676 2.77168 2.77216 2.92045 2.92007 2.09806 2.09868 2.92061 2.09836 2.09787 2.93646 2.09464 2.09753 2.92140 2.09825 2.09831 2.85803 2.10156 2.09448 2.91791 2.09621 2.09642 2.58088 2.08158 2.09116 2.09107 2.08951 2.78547 2.08232 2.68913 2.69227 2.70345 2.70914 2.65686 2.07495 2.65222 2.07171 2.06693 2.06729 2.08172 2.09726 2.09709 2.09682 2.09726 2.08173 2.09310 2.09612 2.09393 1.97675 1.90776 1.90753 1.90855 1.90573 1.85346 1.97907 1.90614 1.90722 1.90604 1.90789 1.85327 1.97169 1.91777 1.90767 1.90245 1.90510 1.85550 1.97803 1.90746 1.90924 1.90585 1.90573 1.85339 1.97332 1.88355 1.90950 1.91572 1.91838 1.85962 1.97265 1.90463 1.90453 1.91241 1.91188 1.85395 2.17800 2.01456 2.09054 1.93713 1.93648 1.94741 1.87728 1.88127 1.88145 2.23196 2.04569 2.00553 2.08671 2.16235 2.03412 2.12021 2.11678 2.04619 2.13642 2.07415 2.07262 2.12908 2.08873 2.06538 2.10664 2.10098 2.07556 2.11392 2.09641 2.07285 1.91109 1.95227 1.95222 1.88279 1.88250 1.88033 1.95260 1.95407 1.91022 1.88071 1.88153 1.88192 0.00841 -3.13302 3.14015 -0.00128 3.13835 1.05217 -1.05904 0.00660 -2.07958 2.09240 1.05126 -1.06199 3.13552 -2.10019 2.06974 -0.01594 3.11381 0.98398 -1.03639 -1.03673 3.11663 1.09626 0.98495 -1.14488 3.11793 3.12842 0.99982 -1.03003 0.99621 -1.13239 3.12094 -1.02490 3.12969 1.09983 3.13306 -1.02029 1.00210 -1.02024 1.10960 3.13198 1.00045 3.13028 -1.13052 3.06804 0.94580 -1.07092 -1.07796 3.08298 1.06626 0.94186 -1.18038 3.08608 3.12911 -1.02154 0.99732 0.99838 3.13092 -1.13341 -1.02115 1.11139 3.13024 2.07964 -1.04811 -2.09952 1.05592 -0.05964 3.09580 1.04058 -1.04568 3.13915 -1.08760 3.10933 1.01098 -3.11494 1.08200 -1.01636 -3.13252 0.00903 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0.00006 -0.00010 0.00005 -0.00001 0.00006 -0.00001 -0.00003 -0.00004 0.00003 0.00000 0.00004 -0.00027 0.00009 -0.00052 -0.00016 0.00028 0.00021 0.00017 0.00053 0.00046 0.00041 0.00132 0.00130 0.00129 0.00107 0.00105 0.00104 0.00077 0.00076 0.00074 0.00073 0.00072 0.00070 0.00073 0.00072 0.00070 0.00070 0.00075 0.00071 0.00072 0.00077 0.00074 0.00070 0.00076 0.00072 0.00061 0.00061 0.00060 0.00062 0.00061 0.00061 0.00063 0.00063 0.00062 0.00104 0.00101 0.00101 0.00099 0.00096 0.00096 0.00102 0.00099 0.00099 0.00031 0.00031 0.00032 0.00031 0.00031 0.00032 0.00031 0.00030 0.00031 -0.00015 -0.00013 -0.00010 -0.00008 -0.00010 -0.00007 0.00017 0.00016 0.00017 0.00016 0.00015 0.00017 0.00016 0.00016 0.00017 0.00014 0.00023 0.00011 0.00021 0.00133 0.00132 0.00124 0.00123 -0.00021 -0.00006 -0.00020 -0.00005 0.00013 0.00026 0.00012 0.00025 0.00027 0.00040 -0.00007 0.00006 -0.00035 -0.00059 -0.00001 -0.00025 0.00018 0.00006 0.00003 -0.00009 -0.00002 0.00021 -0.00015 0.00008 2.64687 2.77171 2.77217 2.92047 2.92007 2.09807 2.09868 2.92063 2.09834 2.09788 2.93647 2.09465 2.09753 2.92141 2.09826 2.09830 2.85809 2.10155 2.09450 2.91792 2.09621 2.09641 2.58086 2.08159 2.09117 2.09108 2.08952 2.78550 2.08233 2.68914 2.69225 2.70346 2.70915 2.65687 2.07495 2.65224 2.07172 2.06692 2.06729 2.08172 2.09726 2.09708 2.09683 2.09726 2.08173 2.09310 2.09611 2.09394 1.97676 1.90776 1.90751 1.90851 1.90577 1.85347 1.97908 1.90614 1.90721 1.90604 1.90786 1.85329 1.97169 1.91774 1.90769 1.90243 1.90511 1.85553 1.97806 1.90746 1.90921 1.90583 1.90574 1.85340 1.97334 1.88359 1.90944 1.91572 1.91839 1.85963 1.97266 1.90463 1.90453 1.91239 1.91187 1.85395 2.17790 2.01457 2.09063 1.93713 1.93647 1.94743 1.87729 1.88126 1.88143 2.23195 2.04570 2.00553 2.08670 2.16231 2.03418 2.12024 2.11672 2.04623 2.13639 2.07415 2.07264 2.12904 2.08869 2.06546 2.10662 2.10101 2.07556 2.11391 2.09638 2.07289 1.91103 1.95233 1.95212 1.88284 1.88249 1.88039 1.95260 1.95404 1.91019 1.88074 1.88153 1.88197 0.00814 -3.13293 3.13963 -0.00144 3.13863 1.05238 -1.05888 0.00713 -2.07912 2.09281 1.05258 -1.06069 3.13681 -2.09912 2.07079 -0.01490 3.11458 0.98474 -1.03565 -1.03601 3.11734 1.09695 0.98567 -1.14416 3.11863 3.12912 1.00057 -1.02932 0.99693 -1.13162 3.12168 -1.02419 3.13044 1.10055 3.13368 -1.01968 1.00270 -1.01962 1.11021 3.13259 1.00108 3.13091 -1.12990 3.06908 0.94681 -1.06991 -1.07697 3.08395 1.06722 0.94288 -1.17939 3.08708 3.12943 -1.02122 0.99764 0.99870 3.13123 -1.13309 -1.02084 1.11169 3.13056 2.07948 -1.04824 -2.09963 1.05584 -0.05974 3.09573 1.04074 -1.04552 3.13932 -1.08744 3.10949 1.01114 -3.11477 1.08215 -1.01619 -3.13238 0.00927 -0.00522 3.13642 3.13597 -0.00818 -0.00567 3.13337 3.14004 -0.00154 0.00082 -3.14076 -3.14021 0.00008 -0.00110 3.13919 -3.14121 0.00076 -0.00011 -3.14133 3.14093 0.00031 -0.00017 -3.14078 -0.00023 3.14099 3.14134 -0.00062 0.00081 3.14143 -3.13950 0.00113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.008397 0.001850 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.399620e-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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 18 12 17 18 3 4 19 20 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 33 34 11 35 13 14 15 16 15 36 16 37 38 39 40 41 42 43 44 45 1.4006 1.4667 1.467 1.5454 1.5452 1.1102 1.1106 1.5455 1.1104 1.1101 1.5539 1.1084 1.11 1.5459 1.1103 1.1104 1.5124 1.1121 1.1084 1.5441 1.1093 1.1094 1.3657 1.1015 1.1066 1.1065 1.1057 1.474 1.1019 1.423 1.4247 1.4306 1.4336 1.4059 1.098 1.4035 1.0963 1.0938 1.094 1.1016 1.1098 1.1097 1.1096 1.1098 1.1016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 17 3 3 3 4 4 19 2 2 2 5 5 21 2 2 2 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 10 7 7 7 32 32 33 8 8 11 10 10 13 1 1 15 11 11 15 11 11 16 12 12 13 12 12 14 1 1 1 40 40 41 1 1 1 43 43 44 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 31 32 33 34 33 34 34 11 35 35 13 14 14 15 16 16 15 36 36 16 37 37 13 38 38 14 39 39 40 41 42 41 42 42 43 44 45 44 45 45 119.9256 120.0988 119.9731 113.2595 109.3068 109.2935 109.3517 109.1903 106.1955 113.3924 109.2139 109.2755 109.2079 109.3138 106.1845 112.9698 109.8799 109.3017 109.0025 109.1543 106.3124 113.3325 109.2894 109.3914 109.1974 109.19 106.1915 113.0631 107.9196 109.4061 109.7629 109.9153 106.5484 113.0246 109.1271 109.1216 109.5728 109.5427 106.2233 124.7902 115.426 119.7791 110.9892 110.9519 111.5785 107.5605 107.7888 107.7991 127.8817 117.2096 114.9087 119.5595 123.8938 116.5465 121.4794 121.2825 117.2381 122.4076 118.84 118.7524 121.987 119.6753 118.3376 120.7019 120.3772 118.921 121.1189 120.1157 118.7654 109.4973 111.8568 111.8538 107.8757 107.8595 107.7349 111.8759 111.9602 109.4478 107.7566 107.8039 107.8263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 18 18 12 12 12 18 18 18 12 12 12 17 17 17 4 4 4 19 19 19 20 20 20 3 3 3 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 27 27 28 28 5 5 5 29 29 29 30 30 30 6 6 31 31 8 8 35 35 10 10 14 14 10 10 13 13 1 1 16 16 1 1 15 15 11 11 36 36 11 11 37 1 1 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 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 15 16 15 16 40 41 42 40 41 42 43 44 45 43 44 45 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 10 31 10 31 32 33 34 32 33 34 32 33 34 11 35 11 35 13 14 13 14 15 36 15 36 16 37 16 37 13 38 13 38 14 39 14 39 12 38 12 38 12 39 12 0.4819 -179.5086 179.9171 -0.0735 179.8142 60.2848 -60.6787 0.3783 -119.151 119.8854 60.2329 -60.8478 179.6519 -120.3322 118.5871 -0.9132 178.4079 56.3778 -59.3809 -59.4004 178.5696 62.8108 56.4332 -65.5968 178.6444 179.2453 57.2855 -59.0165 57.0787 -64.8812 178.8168 -58.7224 179.3178 63.0158 179.5113 -58.4581 57.4159 -58.4552 63.5754 179.4493 57.3214 179.352 -64.7741 175.7859 54.1903 -61.3594 -61.7626 176.6418 61.0922 53.9647 -67.6308 176.8195 179.285 -58.5296 57.1422 57.2031 179.3885 -64.9397 -58.5073 63.678 179.3498 119.1543 -60.0522 -120.2939 60.4996 -3.4172 177.3763 59.6207 -59.9129 179.8601 -62.3147 178.1517 57.9246 -178.4726 61.9938 -58.2333 -179.4799 0.5176 -0.3056 179.6919 179.6018 -0.5442 -0.3957 179.4583 179.9231 -0.0845 0.0586 -179.949 -179.9281 -0.0103 -0.0701 179.8477 -179.9934 0.0206 -0.0024 -179.9884 179.9819 0.0515 -0.0091 -179.9395 -0.0239 179.9623 179.9837 -0.0301 0.0472 179.9786 -179.8716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1885999999999 AuxInfo=1/0/N:9,17,18,7,5,3,2,4,6,8,10,13,14,15,16,11,12,1/E:(2,3)(12,13)(14,15)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:45NCCCCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s10;s1;s11;s11;s12s13;s12s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.349100 0.000000 11.287217 1.534725 0.000000 8.865977 1.534212 2.535064 0.000000 12.741207 2.535916 1.534454 3.900051 0.000000 8.044352 2.537028 3.901995 1.536534 5.072945 0.000000 13.751656 3.902065 2.537208 5.072273 1.535247 6.400800 0.000000 6.565145 3.867562 5.041615 2.506583 6.366105 1.498982 7.578812 0.000000 15.176782 5.070515 3.897600 6.395141 2.534605 7.607540 1.527143 8.883752 0.000000 5.727695 4.912850 6.124697 3.633251 7.408303 2.499035 8.643649 1.339109 9.922448 0.000000 4.259067 6.253659 7.361310 4.864648 8.721729 3.873031 9.879667 2.478742 11.217731 1.469267 0.000000 1.430568 8.966000 9.944040 7.500408 11.377817 6.645992 12.426474 5.179130 13.831038 4.302402 2.833283 0.000000 3.741241 7.393105 8.599100 6.093065 9.895258 4.924439 11.120405 3.654962 12.409259 2.487233 1.406131 2.435960 0.000000 3.742885 6.661119 7.548319 5.158742 9.009392 4.519187 10.011837 3.049554 11.434760 2.509757 1.404279 2.435969 2.415930 0.000000 2.470505 8.658470 9.795504 7.291770 11.144098 6.212421 12.314177 4.851229 13.645984 3.771717 2.434974 1.414748 1.391387 2.794448 0.000000 2.471649 8.040322 8.883084 6.528132 10.362158 5.896361 11.318230 4.412449 12.762144 3.787772 2.434717 1.413276 2.794398 1.392836 2.430055 0.000000 1.490322 11.357814 12.379798 9.922840 13.792661 8.977885 14.865111 7.550196 16.255556 6.547841 5.119596 2.477127 4.253642 4.901808 2.868549 3.766092 0.000000 1.490217 10.889089 11.664154 9.369971 13.162992 8.759062 14.043487 7.271795 15.514333 6.558822 5.121036 2.477643 4.903808 4.255031 3.769706 2.867072 2.458022 0.000000 10.585097 1.107169 2.175804 2.176364 2.766371 2.768887 4.195243 4.161885 5.190320 4.975417 6.388655 9.170941 7.423675 6.952691 8.740719 8.343108 11.486383 11.185862 0.000000 10.706080 1.107107 2.176102 2.176380 2.766920 2.768340 4.195684 4.161568 5.190860 5.266687 6.617513 9.335156 7.678831 7.105589 8.960293 8.473458 11.706321 11.331903 1.765904 0.000000 11.228669 2.176289 1.107091 2.766313 2.176004 4.195989 2.768316 5.164065 4.190475 6.364563 7.489900 9.939170 8.781234 7.524884 9.906624 8.807186 12.407513 11.537891 3.092968 2.539637 0.000000 11.112651 2.176094 1.107156 2.765781 2.176071 4.195718 2.768688 5.163629 4.190718 6.124996 7.287752 9.784367 8.558247 7.379985 9.707717 8.681159 12.199473 11.393812 2.539076 3.093042 1.765866 0.000000 8.638942 2.178166 2.771429 1.107562 4.198394 2.173756 5.197059 2.739934 6.582466 3.628665 4.747995 7.283440 6.030198 4.905747 7.168663 6.247385 9.692643 9.028182 2.539805 3.095088 3.095630 2.539954 0.000000 8.790630 2.176658 2.765842 1.107041 4.194293 2.178714 5.191325 2.744859 6.577682 4.024445 5.056786 7.493304 6.347496 5.123441 7.440153 6.423472 9.956831 9.211191 3.093856 2.541903 2.534688 3.087489 1.766716 0.000000 13.034358 2.768443 2.177097 4.195928 1.106915 5.193950 2.175399 6.550406 2.766224 7.648937 8.987650 11.672437 10.111928 9.344314 11.381635 10.703254 14.082506 13.533119 3.090452 2.537382 2.540847 3.093791 4.740658 4.396628 0.000000 12.934781 2.768572 2.177056 4.195757 1.106927 5.194058 2.175377 6.550317 2.766212 7.451207 8.820255 11.541182 9.919330 9.228254 11.209314 10.599991 13.899895 13.410674 2.536892 3.091218 3.093696 2.540538 4.398318 4.736759 1.764646 0.000000 8.483147 2.781932 4.206497 2.182471 5.206371 1.111082 6.595950 2.135097 7.702303 3.130472 4.425084 7.121643 5.333252 5.137829 6.614181 6.459372 9.401031 9.287997 3.111223 2.550829 4.400619 4.746875 3.096462 2.538945 5.088176 5.390628 0.000000 8.370441 2.753211 4.185636 2.177175 5.176234 1.108721 6.571011 2.164726 7.672022 2.643828 4.111909 6.944851 4.992421 4.964462 6.349571 6.328682 9.164443 9.151618 2.521166 3.068881 4.728025 4.391702 2.546404 3.095143 5.352021 5.057987 1.765907 0.000000 13.609488 4.196625 2.768798 5.192147 2.176886 6.584731 1.107609 7.661292 2.167874 8.644609 9.825734 12.299820 11.089610 9.886273 12.245226 11.161178 14.716021 13.820473 4.395208 4.737277 3.091885 2.538081 5.078033 5.370338 3.092937 2.539214 6.953830 6.704858 0.000000 13.704319 4.196582 2.768849 5.192317 2.176911 6.584691 1.107596 7.661405 2.167868 8.815892 9.976518 12.423262 11.262495 9.994871 12.403422 11.259452 14.888898 13.939500 4.736860 4.395509 2.537765 3.092491 5.377708 5.072453 2.539308 3.092939 6.721801 6.929725 1.767164 0.000000 6.373748 4.199219 5.175879 2.747612 6.580859 2.194684 7.675708 1.090855 9.043965 2.125883 2.746824 5.075311 4.005476 2.859299 5.001891 4.138630 7.512350 6.957206 4.731054 4.438870 5.064916 5.322189 3.012239 2.532516 6.737953 6.933466 2.606621 3.107081 7.775905 7.601867 0.000000 15.379535 5.235036 4.228309 6.621018 2.804809 7.734565 2.183055 9.060259 1.095910 9.999265 11.337621 14.006483 12.473481 11.647273 13.743103 12.994285 16.388239 15.761589 5.119660 5.416299 4.761418 4.421913 6.750118 6.973479 3.128607 2.582854 7.874917 7.640789 2.537028 3.091604 9.344305 0.000000 15.463289 5.234704 4.228166 6.620921 2.804552 7.734227 2.183069 9.060099 1.095910 10.147349 11.468228 14.114749 12.627070 11.739363 13.883911 13.078587 16.543352 15.865873 5.415273 5.119880 4.421845 4.761532 6.978042 6.746716 2.582584 3.128203 7.670579 7.838390 3.091631 2.537288 9.199864 1.766066 0.000000 15.916331 6.004144 4.708287 7.241382 3.492591 8.531198 2.177630 9.746547 1.095658 10.798334 12.049023 14.595520 13.278946 12.178194 14.482452 13.475378 17.031246 16.175831 6.173567 6.173970 4.868394 4.868844 7.351752 7.346171 3.775900 3.776023 8.664505 8.637076 2.504924 2.504682 9.845010 1.766505 1.766503 0.000000 6.266722 5.034415 6.327927 3.979805 7.482316 2.749958 8.782653 2.123610 9.973128 1.092273 2.167011 4.852759 2.726101 3.374480 4.085252 4.546491 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4.131864 9.555783 9.789526 10.877347 10.666692 8.131590 8.410824 12.242780 12.056432 7.381879 7.102637 13.201575 13.372255 5.973241 14.611441 14.765471 15.413547 4.781103 2.454852 4.971707 0.000000 2.714201 8.510286 9.202346 6.978696 10.716305 6.546581 11.557026 5.089415 13.038652 4.651154 3.410448 2.177144 3.881571 2.142743 3.423806 1.087344 4.128919 2.528749 8.896675 8.981510 9.031896 8.946893 6.635840 6.751032 11.095760 11.026790 7.132458 7.067331 11.355371 11.422462 4.647269 13.330397 13.387450 13.684796 5.471747 4.971373 2.454246 4.336330 0.000000 2.127439 12.351632 13.343736 10.896506 14.775857 9.981841 15.820757 8.533704 17.229190 7.584332 6.140405 3.400187 5.312742 5.814770 3.921802 4.580952 1.102067 2.623824 12.519653 12.686705 13.322984 13.163264 10.670681 10.870502 15.058582 14.917748 10.378739 10.213259 15.669594 15.803945 8.420268 17.391968 17.512846 17.986862 7.965272 5.936466 6.723058 3.545346 4.752920 0.000000 2.129539 11.261576 12.383472 9.878095 13.749183 8.800387 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4.578331 7.364300 5.714380 5.114070 6.990806 6.500465 9.719644 9.361397 3.060808 2.531866 4.429208 4.759466 3.086458 2.546258 5.109300 5.389063 0.000000 8.441360 2.840385 4.270915 2.188052 5.318113 1.108352 6.715998 2.158191 7.858254 2.671162 4.144784 7.041263 4.986737 5.093307 6.373241 6.453681 9.232746 9.291751 2.607425 3.185065 4.798973 4.446926 2.518822 3.099761 5.515745 5.203254 1.779706 0.000000 13.849926 4.252132 2.813810 5.288874 2.178114 6.695720 1.109264 7.821058 2.182266 8.738147 9.964565 12.555276 10.918447 10.450507 12.149253 11.723205 14.774220 14.410409 4.440865 4.782640 3.146656 2.581890 5.180504 5.483574 3.093402 2.529081 7.000478 6.824335 0.000000 13.924620 4.249951 2.802912 5.268043 2.178128 6.687576 1.109380 7.778267 2.181964 8.886956 10.081738 12.641596 11.198265 10.373848 12.399748 11.650074 14.978937 14.338770 4.789843 4.449490 2.577824 3.116114 5.443314 5.154726 2.537763 3.093408 6.781387 7.058791 1.774487 0.000000 6.591127 4.306629 5.355737 2.888407 6.744498 2.220644 7.894011 1.101526 9.255431 2.138448 2.825537 5.276929 4.225935 2.839690 5.252785 4.202538 7.742581 7.045977 4.842817 4.460671 5.219370 5.576554 3.242239 2.642956 6.833950 7.107418 2.575985 3.119292 8.048438 7.796326 0.000000 15.651965 5.319072 4.287690 6.731507 2.842990 7.866494 2.198373 9.227473 1.106594 10.165100 11.532188 14.298767 12.457140 12.141752 13.781235 13.490883 16.539872 16.288482 5.217327 5.477869 4.816374 4.483903 6.879282 7.076467 3.155603 2.621522 7.913965 7.824585 2.549919 3.108586 9.563443 0.000000 15.718938 5.318998 4.281189 6.716111 2.844675 7.861194 2.197866 9.192250 1.106547 10.295318 11.635160 14.375659 12.705621 12.076079 14.004737 13.427472 16.724632 16.224961 5.521367 5.190051 4.463289 4.813296 7.081070 6.823847 2.612528 3.174983 7.721767 8.033117 3.108336 2.546845 9.351892 1.785467 0.000000 16.182167 6.100535 4.781780 7.361004 3.540836 8.675353 2.205146 9.915515 1.105719 10.939757 12.220823 14.871910 13.235090 12.661964 14.495701 13.966190 17.154286 16.690357 6.278448 6.259374 4.939998 4.938401 7.476884 7.464027 3.816966 3.823056 8.738644 8.822148 2.530138 2.531671 10.080841 1.787400 1.787480 0.000000 6.290116 5.016229 6.266420 3.879454 7.497240 2.745087 8.771547 2.110862 10.024972 1.101917 2.180615 4.915123 2.650875 3.496873 4.056070 4.654054 6.935452 7.316170 4.856423 5.461168 6.652549 6.186679 3.741069 4.492969 7.803451 7.404005 3.507458 2.396897 8.711337 9.043865 3.096539 9.998768 10.293023 10.920796 0.000000 4.627757 7.336632 8.488579 6.108728 9.771260 5.063903 10.968386 4.064333 12.262371 2.698918 2.176705 3.450774 1.098016 3.421418 2.160440 3.903334 4.906891 5.921683 7.164915 7.822162 8.823240 8.270997 5.792002 6.585763 10.140922 9.659239 5.771692 4.763914 10.797964 11.220220 4.723754 12.216242 12.594516 13.113258 2.375025 0.000000 4.620698 6.449938 7.384721 4.960105 8.838791 4.291354 9.886622 2.835518 11.307761 2.802574 2.185899 3.450656 3.425027 1.096303 3.910702 2.152296 5.917289 4.893706 6.947789 6.657527 7.158074 7.460906 5.034597 4.634786 8.978796 9.220488 4.670342 4.976796 9.948134 9.711172 2.201637 11.648300 11.445898 12.071160 3.879071 4.341045 0.000000 2.726661 9.537485 10.606608 8.176288 11.980349 7.203188 13.101804 5.945570 14.467736 4.662206 3.455007 2.196708 2.158793 3.908042 1.093772 3.448124 2.533832 4.187186 9.489507 10.005699 10.798701 10.351580 7.825389 8.445862 12.352653 11.960302 7.854278 7.090160 12.895322 13.247705 6.270841 14.493484 14.810672 15.269033 4.705556 2.463080 5.004245 0.000000 2.721356 8.855916 9.726841 7.339065 11.214744 6.666240 12.191710 5.165404 13.649800 4.711676 3.450310 2.196774 3.899043 2.155059 3.446148 1.093964 4.181636 2.528909 9.312783 9.104943 9.464737 9.699648 7.266274 7.008013 11.398417 11.593641 7.066233 7.223549 12.175356 11.975154 4.649334 14.002132 13.827613 14.365316 5.611656 4.997055 2.450324 4.370185 0.000000 2.107912 12.497643 13.452657 11.014982 14.922234 10.158146 15.939370 8.715794 17.388214 7.657375 6.209922 3.389611 5.370145 5.833165 3.965551 4.578039 1.101597 2.577772 12.645551 12.906883 13.428595 13.211667 10.693837 11.008059 15.257461 15.065426 10.715217 10.290825 15.738820 15.908501 8.660776 17.552390 17.706041 18.119936 8.015589 6.008488 6.727368 3.622050 4.734923 0.000000 2.143584 11.555864 12.641404 10.144272 14.046608 9.123292 15.171662 7.758278 16.561017 6.593772 5.232863 2.818535 4.204458 5.174477 2.871393 4.173677 1.109821 3.282931 11.596668 11.925977 12.727869 12.450082 9.884108 10.270887 14.346653 14.097470 9.639115 9.130542 15.012847 15.234346 7.869534 16.646595 16.848688 17.360896 6.805413 4.687688 6.178382 2.334268 4.669784 1.787671 0.000000 2.143478 11.370491 12.291701 9.924107 13.740752 9.126306 14.737313 7.763005 16.172528 6.598774 5.237142 2.821098 4.205558 5.181091 2.870232 4.179937 1.109733 3.287275 11.428668 11.884438 12.363252 11.959698 9.487479 10.038347 14.161818 13.809602 9.808710 9.144633 14.462893 14.785439 7.872369 16.272033 16.561517 16.894631 6.811058 4.686964 6.186896 2.326468 4.677617 1.787415 1.792634 0.000000 2.143864 10.875751 11.637078 9.333649 13.161692 8.760200 14.036759 7.258694 15.536571 6.623279 5.229680 2.821430 5.172141 4.198973 4.176875 2.868635 3.290066 1.109590 11.294196 11.234221 11.370885 11.468034 9.086198 9.024013 13.444555 13.527692 9.271013 9.227659 13.903062 13.806448 6.826559 15.886344 15.801251 16.185505 7.374095 6.183928 4.668596 4.679508 2.321629 3.359025 4.170092 3.772804 0.000000 2.145082 11.085687 12.022615 9.583973 13.497270 8.772719 14.508973 7.269845 15.957305 6.631274 5.237900 2.826963 5.177556 4.208971 4.180487 2.878966 3.280586 1.109825 11.478646 11.295433 11.784550 11.994122 9.514734 9.300596 13.656593 13.836617 9.108127 9.226934 14.490146 14.304184 6.842427 16.285398 16.119530 16.688490 7.378904 6.188246 4.679008 4.680576 2.334045 3.346193 3.754790 4.167715 1.792769 0.000000 2.107512 12.246991 13.118944 10.719617 14.624146 9.976293 15.576759 8.468317 17.056637 7.671539 6.208317 3.390675 5.830352 5.369048 4.577418 3.966516 2.577011 1.101602 12.578410 12.574925 12.922295 12.961692 10.494455 10.499594 14.886714 14.920601 10.443979 10.335211 15.449336 15.401591 8.144745 17.351308 17.308710 17.748989 8.295216 6.733776 5.995290 4.739803 3.617383 2.137345 3.353029 3.351311 1.786671 1.787116 0.000000 1.6757030 0.0756675 0.0745162 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= 216 216 216 216 216 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 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= 13203 NPrTT= 65439 LenC2= 9691 LenP2D= 30226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.19D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 213 213 213 213 213 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -717.299539822416 -717.447226258108 -0.147686435692 -717.703322876845 -0.256096618737 -717.699916204529 0.003406672316 -717.719345042648 -0.019428838119 -717.719876387283 -0.000531344635 -717.719908779878 -0.000032392594 -717.719925913201 -0.000017133324 -717.719956701586 -0.000030788384 -717.719956502638 0.000000198948 -717.719956939970 -0.000000437332 -717.719956966552 -0.000000026582 -717.719956981743 -0.000000015191 -717.719956982357 -0.000000000614 -717.719956982420 -0.000000000063 -717.719956982433 -0.000000000013 -717.719956982 16 7.143226389684e+02 -3.994350559062e+03 1.397696842875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675796. IVT= 185716 IEndB= 185716 NGot= 402653184 MDV= 24466209 LenX= 24466209 LenY= 24411012 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.40744400e-01 -2.78777773e-01 -2.58524510e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006672899 -0.005765682 -0.021654622 0.001375791 -0.005992097 0.000352628 -0.001452815 0.006034548 -0.000216894 -0.002026580 0.004190357 -0.000408448 0.000239910 -0.006137800 -0.000035291 -0.000758462 0.002078489 0.001730298 -0.001134351 0.000308374 -0.000245725 -0.018814738 0.003540831 0.002069775 -0.005057017 -0.003451576 -0.000557298 0.020116442 0.000483057 -0.005762655 -0.009664760 0.005302589 -0.002935114 0.016344879 -0.002951969 0.011193276 0.000190215 0.003454120 -0.004306037 -0.002371616 -0.005440776 0.002307582 0.006032826 0.003425809 -0.001082481 0.001015718 -0.006251725 0.001216781 -0.001302296 0.003047533 0.015641467 -0.001392182 0.002985201 0.015736893 0.000361707 0.000109856 -0.001971902 -0.000080568 0.000072285 0.002091026 -0.000255190 -0.000152732 0.002067018 0.000160517 0.000084149 -0.001946588 0.000057460 0.000582914 -0.001220557 -0.000280346 -0.000217427 0.002089361 -0.000228569 0.000004278 0.002216773 0.000211469 0.000210083 -0.002237773 -0.003210531 -0.001594265 0.001406140 0.001960682 -0.001133406 -0.000549813 0.000985017 0.000303605 -0.001118526 0.000653959 0.000090700 0.001328755 0.004382970 -0.003985847 0.004152209 0.000101681 0.003975247 -0.005604425 -0.000872454 0.003598543 0.005793441 -0.005403577 -0.004680609 -0.000633947 -0.004906535 0.005767866 -0.000542338 -0.001385877 0.004396045 -0.000821549 -0.003305756 -0.002392809 -0.000916880 0.001454206 0.002714892 -0.000540641 -0.000306153 -0.003335923 -0.000223693 0.000105263 -0.001699337 0.000580052 0.002339834 -0.001468856 -0.001051906 -0.002055529 -0.000559594 -0.007170136 -0.002021015 -0.000341377 -0.007216561 0.002372792 -0.000633078 -0.001081464 0.001150679 0.001425518 0.000079786 0.021654622 0.004910440 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -717.733648229213 -717.733666516946 -0.000018287732 -717.733666543339 -0.000000026394 -717.733666560877 -0.000000017538 -717.733666568778 -0.000000007901 -717.733666569643 -0.000000000864 -717.733666569641 0.000000000001 -717.733666569664 -0.000000000023 -717.733666570 8 7.137269590790e+02 -3.966793362448e+03 1.384272844498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675796. IVT= 185716 IEndB= 185716 NGot= 402653184 MDV= 24466209 LenX= 24466209 LenY= 24411012 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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-0.01451 -0.04625 -0.06147 0.09511 0.05821 0.01484 0.03911 -0.02279 0.00281 -0.00725 -0.00674 -0.00484 -0.00969 -0.07506 -0.00262 0.05099 -0.00889 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.15906 0.83125 0.80608 0.69872 0.95358 1.01957 1.12617 0.09745 0.16011 0.29940 1.17431 0.81422 0.72384 0.61789 0.86073 0.88519 0.90535 0.05304 0.15315 0.18069 1.17431 0.81422 0.72387 0.61841 0.86052 0.88449 0.90598 0.05168 0.15106 0.18827 1.17433 0.81422 0.72581 0.61335 0.85428 0.88145 0.90969 0.04786 0.14061 0.21633 1.17432 0.81424 0.72506 0.61093 0.86014 0.88446 0.90430 0.04960 0.14779 0.18132 1.17429 0.81417 0.72356 0.65948 0.86790 0.88803 0.90970 0.08251 0.15342 0.19489 1.17431 0.81428 0.72456 0.60665 0.85399 0.88745 0.90708 0.04398 0.15784 0.18589 1.17442 0.81405 0.74883 0.49934 0.89672 0.86953 0.81708 0.03017 0.13973 0.18825 1.17427 0.81436 0.72501 0.68402 0.87362 0.90987 0.91477 0.15033 0.21932 0.23114 1.17441 0.81398 0.75474 0.51928 0.90486 0.87658 0.82459 0.06161 0.21766 0.23321 1.17433 0.81400 0.75443 0.40343 0.90150 0.87455 0.83648 -0.10354 -0.20535 0.00174 1.17441 0.81409 0.76544 0.32563 0.83013 0.89007 0.84594 -0.07197 -0.04428 0.07239 1.17440 0.81399 0.75011 0.57038 0.91396 0.87774 0.81496 0.12072 0.19583 0.20895 1.17438 0.81396 0.74843 0.57658 0.91746 0.87387 0.82004 0.14258 0.15346 0.21132 1.17431 0.81408 0.74303 0.54739 0.92190 0.87036 0.84437 0.08772 0.13756 0.23386 1.17432 0.81406 0.74474 0.53894 0.90816 0.88703 0.83836 0.03809 0.19392 0.22185 1.17426 0.81439 0.73341 0.70381 0.87127 0.91034 0.90309 0.17318 0.18314 0.17957 1.17426 0.81439 0.73334 0.70390 0.93313 0.83586 0.91577 0.21863 0.12988 0.18906 0.51393 0.29333 0.51351 0.29925 0.51356 0.29878 0.51357 0.29513 0.51351 0.27544 0.51412 0.29275 0.51354 0.29960 0.51353 0.29875 0.51029 0.29619 0.51398 0.28162 0.51419 0.29056 0.51416 0.29149 0.51816 0.26802 0.51094 0.27943 0.51098 0.27952 0.51144 0.27395 0.51720 0.26143 0.51698 0.26228 0.51844 0.26373 0.51848 0.24862 0.51860 0.24959 0.51357 0.27188 0.51086 0.25636 0.51094 0.25640 0.51104 0.25606 0.51097 0.25656 0.51355 0.27148 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.151394 -0.368408 -0.372809 -0.377936 -0.352166 -0.467960 -0.356031 -0.178116 -0.696703 -0.380931 0.548408 0.398133 -0.441035 -0.432078 -0.374562 -0.359470 -0.646456 -0.648221 0.192743 0.187240 0.187664 0.191296 0.211048 0.193134 0.186860 0.187718 0.193512 0.204396 0.195250 0.194343 0.213818 0.209629 0.209498 0.214608 0.221375 0.220733 0.217829 0.232896 0.231812 0.214547 0.232781 0.232665 0.232900 0.232472 0.214966 0.00000 1.05688376e+00 -3.56362047e-01 -8.49764011e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6863 -0.9058 -0.2160 2.8431 -81.6806 -108.7900 -112.9342 -5.9099 -3.6197 -6.4417 19.4543 -7.6551 -11.7993 -5.9099 -3.6197 -6.4417 354.3286 9.8250 0.3499 37.6688 -36.9083 -22.0502 15.7387 2.2730 -2.1202 -15.7894 -16851.7598 -700.6953 -440.0270 -199.2527 -204.4631 19.5825 6.3398 -36.7257 26.1785 -3102.3517 -3125.5341 -188.7827 -83.0540 -1.4112 17.2429 0 -717.7336666 3.599E-9 9.538E-6 14.4638241,-5.6913545,-8.7724696,-4.3938929,-2.6911725,-4.7892648 C01 [X(C17H27N1)] 1.0568838 -0.356362 -0.0849764 @ 0.000031747 -0.000019706 -0.000005128 0.000004152 0.000001623 0.000003152 0.000002208 -0.000005443 0.000006471 0.000000477 0.000000645 -0.000006843 -0.000002923 -0.000000687 -0.000004773 -0.000023364 0.000009327 -0.000002339 0.000000460 -0.000004235 0.000008293 0.000036781 -0.000009374 0.000009021 0.000003962 -0.000000396 -0.000002420 -0.000030340 0.000002988 -0.000006444 0.000035280 -0.000015339 0.000002496 -0.000045238 -0.000003487 -0.000016027 -0.000009962 0.000006421 -0.000010968 -0.000020191 0.000003219 -0.000000562 0.000010893 0.000010907 0.000000184 0.000021365 -0.000000989 0.000011407 0.000010008 0.000024683 -0.000003813 -0.000002698 0.000002347 0.000018139 0.000000058 0.000000749 -0.000004938 -0.000000894 0.000001183 -0.000000853 -0.000003163 0.000003262 0.000001829 0.000001383 -0.000000571 -0.000001329 0.000002790 0.000001512 -0.000001382 -0.000002085 0.000001970 0.000002274 0.000000676 0.000001071 0.000003128 0.000001234 -0.000002300 -0.000002980 0.000006619 -0.000004809 -0.000003111 -0.000002774 0.000003253 -0.000004358 0.000000537 -0.000002345 0.000000028 -0.000001959 0.000001408 0.000002609 0.000001191 0.000002766 0.000009174 -0.000001859 0.000000258 -0.000002318 -0.000000903 0.000000752 0.000005560 -0.000004707 -0.000005331 0.000001929 -0.000000521 0.000002726 -0.000002368 -0.000002954 -0.000000833 -0.000002428 -0.000008703 0.000006081 -0.000000037 -0.000005291 -0.000000227 0.000002181 0.000005771 0.000002242 -0.000000899 -0.000001659 -0.000008287 -0.000000807 0.000006068 -0.000005305 -0.000002910 -0.000007885 -0.000009208 0.000004332 0.000002581 0.000001956 -0.000003562 -0.000007662 0.000002210 0.000002427 0.000001494 0.000003311 -0.000001039 218.1885999999999 AuxInfo=1/0/N:9,17,18,7,5,3,2,4,6,8,10,13,14,15,16,11,12,1/E:(2,3)(12,13)(14,15)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:45NCCCCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s10;s1;s11;s11;s12s13;s12s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000220553 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H27N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 218.1885999999999 0 1 AuxInfo=1/0/N:9,17,18,7,5,3,2,4,6,8,10,13,14,15,16,11,12,1/E:(2,3)(12,13)(14,15)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:45NCCCCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s10;s1;s11;s11;s12s13;s12s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25298.inp" -scrdir="/scratch/" chk=000220553-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220553 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000138 0.000039 0.112183 0.025726 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.394856e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1151.0599103896 234 540 234 68 68 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 0 218.1885999999999 AuxInfo=1/0/N:9,17,18,7,5,3,2,4,6,8,10,13,14,15,16,11,12,1/E:(2,3)(12,13)(14,15)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:45NCCCCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s10;s1;s11;s11;s12s13;s12s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.534808 0.000000 11.489314 1.545437 0.000000 9.034444 1.545234 2.581123 0.000000 12.966200 2.583335 1.545522 3.965130 0.000000 8.202149 2.583883 3.969058 1.553907 5.167171 0.000000 13.992082 3.966650 2.582864 5.163913 1.545936 6.515127 0.000000 6.725234 3.932994 5.138304 2.557986 6.480976 1.512403 7.720528 0.000000 15.442300 5.160427 3.961713 6.506179 2.577097 7.744226 1.544092 9.043099 0.000000 5.772955 4.980803 6.181684 3.643734 7.516560 2.551417 8.749261 1.365745 10.071127 0.000000 4.299768 6.351011 7.458426 4.924429 8.858048 3.950524 10.020061 2.551509 11.394029 1.474006 0.000000 1.400604 9.160750 10.152815 7.673533 11.613413 6.811030 12.675516 5.344432 14.107954 4.372402 2.899171 0.000000 3.750936 7.410230 8.525613 6.052988 9.889429 5.046334 11.054061 3.801415 12.406435 2.503450 1.423028 2.465197 0.000000 3.752762 6.926400 7.923443 5.427094 9.378992 4.621072 10.461299 3.108886 11.881726 2.558240 1.424689 2.470789 2.422170 0.000000 2.470012 8.725295 9.787605 7.315661 11.191690 6.360969 12.309901 5.021692 13.696635 3.811573 2.479154 1.430603 1.405948 2.814617 0.000000 2.470266 8.310581 9.259130 6.797794 10.735519 6.021646 11.772059 4.510212 13.215429 3.842923 2.473454 1.433617 2.805363 1.403496 2.445254 0.000000 1.466709 11.490192 12.474296 10.026348 13.926822 9.141640 14.971498 7.724297 16.403988 6.619508 5.192171 2.482455 4.285764 4.952969 2.879831 3.808833 0.000000 1.466965 11.166368 12.047113 9.640174 13.548125 8.900782 14.513977 7.390242 15.987740 6.639345 5.190315 2.484844 4.949583 4.284454 3.809172 2.881031 2.540292 0.000000 10.758981 1.110246 2.180736 2.181140 2.824565 2.804146 4.260710 4.235663 5.292537 5.065195 6.501883 9.368151 7.402280 7.277598 8.769659 8.659978 11.601889 11.516227 0.000000 10.906727 1.110573 2.180807 2.179290 2.801301 2.814704 4.250350 4.198646 5.265759 5.357518 6.725195 9.533816 7.850789 7.218448 9.158536 8.613674 11.910672 11.481486 1.775902 0.000000 11.419143 2.179648 1.110402 2.796815 2.179645 4.253346 2.814839 5.233827 4.248853 6.385494 7.552265 10.122345 8.723537 7.818470 9.912500 9.114756 12.495728 11.847070 3.095649 2.545270 0.000000 11.312211 2.180254 1.110143 2.821197 2.180825 4.261871 2.807535 5.287655 4.252135 6.167316 7.383065 9.999440 8.350260 7.905133 9.584664 9.192176 12.234868 11.916394 2.527125 3.096164 1.775556 0.000000 8.779642 2.186608 2.813541 1.108437 4.266805 2.182871 5.290237 2.818028 6.702181 3.598678 4.784377 7.441517 5.785003 5.366902 7.020709 6.673044 9.702751 9.443432 2.549742 3.099109 3.110884 2.598800 0.000000 8.967094 2.180286 2.818604 1.109968 4.250106 2.185979 5.286179 2.760810 6.681458 3.998091 5.086046 7.655061 6.349708 5.293195 7.503767 6.620789 10.075445 9.410314 3.096365 2.527045 2.577064 3.165000 1.775329 0.000000 13.260091 2.816933 2.180661 4.248550 1.110349 5.286059 2.179831 6.640473 2.798188 7.768359 9.124333 11.900921 10.220304 9.586471 11.527362 10.960455 14.267721 13.795927 3.161798 2.577528 2.531282 3.096417 4.795038 4.426384 0.000000 13.166679 2.810409 2.182003 4.261389 1.110375 5.285935 2.179755 6.678284 2.808328 7.585150 8.981214 11.794589 9.899626 9.655188 11.243567 11.023483 14.037907 13.855024 2.595882 3.112777 3.096637 2.542420 4.479275 4.791949 1.775779 0.000000 8.735862 2.761819 4.217167 2.171359 5.226778 1.112097 6.645966 2.159061 7.761824 3.264084 4.578331 7.364301 5.714380 5.114071 6.990806 6.500466 9.719644 9.361399 3.060807 2.531865 4.429207 4.759466 3.086458 2.546258 5.109299 5.389062 0.000000 8.441361 2.840384 4.270914 2.188051 5.318112 1.108353 6.715997 2.158191 7.858253 2.671162 4.144784 7.041264 4.986738 5.093307 6.373241 6.453682 9.232746 9.291751 2.607424 3.185064 4.798972 4.446925 2.518822 3.099761 5.515744 5.203253 1.779706 0.000000 13.849927 4.252132 2.813809 5.288874 2.178114 6.695720 1.109265 7.821057 2.182266 8.738147 9.964565 12.555277 10.918447 10.450507 12.149252 11.723205 14.774219 14.410409 4.440865 4.782641 3.146656 2.581890 5.180504 5.483575 3.093402 2.529081 7.000478 6.824335 0.000000 13.924620 4.249951 2.802912 5.268043 2.178129 6.687575 1.109381 7.778266 2.181964 8.886956 10.081738 12.641597 11.198265 10.373848 12.399747 11.650074 14.978937 14.338770 4.789844 4.449491 2.577824 3.116114 5.443314 5.154726 2.537764 3.093408 6.781387 7.058790 1.774487 0.000000 6.591127 4.306629 5.355737 2.888408 6.744498 2.220644 7.894011 1.101526 9.255431 2.138449 2.825538 5.276930 4.225936 2.839690 5.252785 4.202538 7.742581 7.045978 4.842816 4.460671 5.219369 5.576554 3.242239 2.642955 6.833949 7.107417 2.575985 3.119293 8.048438 7.796326 0.000000 15.651966 5.319072 4.287690 6.731508 2.842990 7.866494 2.198373 9.227473 1.106595 10.165100 11.532188 14.298768 12.457141 12.141753 13.781235 13.490883 16.539872 16.288482 5.217328 5.477869 4.816374 4.483903 6.879282 7.076467 3.155603 2.621523 7.913965 7.824585 2.549919 3.108587 9.563443 0.000000 15.718938 5.318998 4.281189 6.716110 2.844675 7.861193 2.197865 9.192249 1.106547 10.295318 11.635159 14.375659 12.705620 12.076079 14.004736 13.427472 16.724631 16.224961 5.521367 5.190052 4.463289 4.813296 7.081069 6.823847 2.612528 3.174983 7.721767 8.033116 3.108335 2.546845 9.351891 1.785467 0.000000 16.182168 6.100535 4.781780 7.361004 3.540837 8.675353 2.205146 9.915515 1.105719 10.939757 12.220823 14.871911 13.235091 12.661965 14.495701 13.966190 17.154286 16.690358 6.278448 6.259375 4.939998 4.938401 7.476883 7.464028 3.816966 3.823056 8.738644 8.822148 2.530138 2.531672 10.080841 1.787400 1.787480 0.000000 6.290116 5.016228 6.266420 3.879454 7.497239 2.745088 8.771547 2.110861 10.024971 1.101917 2.180615 4.915123 2.650876 3.496873 4.056070 4.654054 6.935452 7.316170 4.856422 5.461168 6.652548 6.186678 3.741069 4.492968 7.803450 7.404005 3.507458 2.396897 8.711336 9.043864 3.096539 9.998768 10.293022 10.920796 0.000000 4.627758 7.336633 8.488580 6.108728 9.771260 5.063904 10.968387 4.064333 12.262371 2.698918 2.176705 3.450774 1.098016 3.421418 2.160440 3.903334 4.906890 5.921683 7.164916 7.822162 8.823240 8.270997 5.792003 6.585763 10.140922 9.659239 5.771692 4.763915 10.797964 11.220221 4.723755 12.216243 12.594516 13.113259 2.375025 0.000000 4.620698 6.449938 7.384722 4.960105 8.838791 4.291354 9.886623 2.835518 11.307761 2.802574 2.185899 3.450656 3.425026 1.096303 3.910701 2.152296 5.917288 4.893706 6.947788 6.657527 7.158074 7.460905 5.034597 4.634786 8.978796 9.220488 4.670343 4.976796 9.948134 9.711172 2.201637 11.648301 11.445898 12.071160 3.879070 4.341045 0.000000 2.726662 9.537485 10.606608 8.176288 11.980349 7.203189 13.101805 5.945570 14.467736 4.662206 3.455008 2.196708 2.158793 3.908041 1.093773 3.448125 2.533832 4.187186 9.489506 10.005699 10.798701 10.351580 7.825390 8.445862 12.352653 11.960301 7.854278 7.090160 12.895322 13.247705 6.270842 14.493484 14.810672 15.269033 4.705556 2.463079 5.004244 0.000000 2.721356 8.855916 9.726841 7.339065 11.214744 6.666239 12.191711 5.165404 13.649799 4.711675 3.450310 2.196775 3.899043 2.155059 3.446148 1.093963 4.181636 2.528910 9.312782 9.104942 9.464736 9.699647 7.266274 7.008012 11.398416 11.593640 7.066233 7.223549 12.175355 11.975154 4.649334 14.002132 13.827613 14.365316 5.611656 4.997055 2.450324 4.370185 0.000000 2.107912 12.497643 13.452658 11.014982 14.922234 10.158146 15.939371 8.715795 17.388214 7.657375 6.209922 3.389610 5.370145 5.833165 3.965551 4.578040 1.101598 2.577772 12.645550 12.906883 13.428595 13.211667 10.693838 11.008059 15.257461 15.065426 10.715217 10.290825 15.738821 15.908501 8.660777 17.552391 17.706041 18.119937 8.015589 6.008487 6.727368 3.622050 4.734924 0.000000 2.143584 11.555864 12.641405 10.144272 14.046608 9.123292 15.171662 7.758279 16.561017 6.593772 5.232864 2.818535 4.204458 5.174477 2.871394 4.173677 1.109821 3.282931 11.596667 11.925976 12.727869 12.450082 9.884109 10.270887 14.346653 14.097470 9.639116 9.130543 15.012847 15.234346 7.869535 16.646595 16.848688 17.360897 6.805413 4.687688 6.178382 2.334269 4.669784 1.787671 0.000000 2.143478 11.370491 12.291701 9.924107 13.740751 9.126306 14.737314 7.763005 16.172528 6.598774 5.237142 2.821097 4.205558 5.181091 2.870233 4.179937 1.109732 3.287274 11.428668 11.884437 12.363251 11.959698 9.487480 10.038347 14.161818 13.809602 9.808711 9.144634 14.462893 14.785439 7.872369 16.272034 16.561517 16.894631 6.811058 4.686964 6.186896 2.326468 4.677617 1.787414 1.792634 0.000000 2.143864 10.875751 11.637078 9.333649 13.161691 8.760200 14.036759 7.258694 15.536571 6.623279 5.229680 2.821430 5.172141 4.198973 4.176875 2.868635 3.290066 1.109590 11.294196 11.234220 11.370885 11.468034 9.086198 9.024013 13.444555 13.527691 9.271014 9.227659 13.903062 13.806447 6.826559 15.886344 15.801250 16.185505 7.374095 6.183927 4.668595 4.679509 2.321629 3.359026 4.170093 3.772803 0.000000 2.145081 11.085686 12.022615 9.583972 13.497269 8.772718 14.508973 7.269846 15.957304 6.631274 5.237899 2.826963 5.177556 4.208971 4.180487 2.878966 3.280585 1.109825 11.478645 11.295432 11.784549 11.994121 9.514734 9.300595 13.656593 13.836616 9.108127 9.226934 14.490145 14.304183 6.842427 16.285398 16.119530 16.688490 7.378904 6.188245 4.679007 4.680576 2.334045 3.346193 3.754790 4.167714 1.792769 0.000000 2.107512 12.246991 13.118944 10.719617 14.624145 9.976293 15.576759 8.468318 17.056637 7.671539 6.208317 3.390674 5.830352 5.369048 4.577418 3.966515 2.577012 1.101601 12.578410 12.574924 12.922294 12.961691 10.494455 10.499593 14.886713 14.920600 10.443979 10.335212 15.449336 15.401591 8.144745 17.351308 17.308709 17.748989 8.295216 6.733776 5.995289 4.739803 3.617383 2.137346 3.353029 3.351311 1.786671 1.787115 0.000000 C17H27N 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 0 218.1885999999999 AuxInfo=1/0/N:9,17,18,7,5,3,2,4,6,8,10,13,14,15,16,11,12,1/E:(2,3)(12,13)(14,15)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:45NCCCCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s10;s1;s11;s11;s12s13;s12s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6757031 0.0756675 0.0745162 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= 13203 NPrTT= 65439 LenC2= 9691 LenP2D= 30226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.19D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 213 213 213 213 213 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -717.329905633995 -717.466598345677 -0.136692711683 -717.706246742891 -0.239648397213 -717.700448181030 0.005798561861 -717.733321684832 -0.032873503802 -717.733792394063 -0.000470709231 -717.733819766650 -0.000027372587 -717.733844017796 -0.000024251146 -717.733686235882 0.000157781914 -717.733685819815 0.000000416066 -717.733686648874 -0.000000829059 -717.733686716663 -0.000000067789 -717.733686740889 -0.000000024226 -717.733686741563 -0.000000000675 -717.733686741595 -0.000000000032 -717.733686741599 -0.000000000003 -717.733686742 16 7.137269840985e+02 -3.966793560772e+03 1.384272979542e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676192. IVT= 186112 IEndB= 186112 NGot= 939524096 MDV= 561336725 LenX= 561336725 LenY= 561281528 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384503288. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 7.91D+02 2.30D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 2.69D+02 2.68D+00. 135 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 8.98D-01 1.43D-01. 134 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 2.53D-04 2.82D-03. 61 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.56D-08 1.72D-05. 3 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 7.98D-13 8.14D-08. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 4.40D-16 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 605 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.435 -12.879 169.386 27.624 12.078 134.594 549.358 -20.733 319.277 73.260 42.139 232.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2617.200S Tue Dec 5 18:19:58 2017 -14.01792 -9.93601 -9.92829 -9.92806 -9.89133 -9.89027 -9.88990 -9.88946 -9.88784 -9.88476 -9.88461 -9.88289 -9.88281 -9.88072 -9.88030 -9.88001 -9.87993 -9.87496 -0.86228 -0.75851 -0.72438 -0.70927 -0.68918 -0.67201 -0.66575 -0.65052 -0.63651 -0.60461 -0.57815 -0.54256 -0.53640 -0.51293 -0.50562 -0.50320 -0.47993 -0.46774 -0.43093 -0.42370 -0.41433 -0.41133 -0.39378 -0.39138 -0.38261 -0.37224 -0.36549 -0.36416 -0.36258 -0.35692 -0.35047 -0.34595 -0.33723 -0.32775 -0.32508 -0.31798 -0.31412 -0.30715 -0.29116 -0.28679 -0.28466 -0.27661 -0.27208 -0.27004 -0.26608 -0.26274 -0.25518 -0.21195 -0.20254 -0.14764 -0.03767 -0.02130 0.03985 0.07244 0.08306 0.09012 0.09478 0.09632 0.09823 0.10452 0.11477 0.11759 0.12460 0.12892 0.13421 0.13716 0.14317 0.14379 0.14940 0.15375 0.15540 0.16384 0.16593 0.16951 0.17566 0.18007 0.18354 0.18444 0.18538 0.19359 0.20061 0.20217 0.20410 0.21088 0.21786 0.21849 0.22234 0.23056 0.23194 0.23952 0.24539 0.24663 0.24990 0.26775 0.27614 0.28270 0.28493 0.28926 0.29030 0.30901 0.31081 0.31345 0.31747 0.32167 0.32622 0.32673 0.33032 0.33850 0.34870 0.35056 0.35332 0.35572 0.36223 0.36717 0.37418 0.37866 0.38379 0.39065 0.39829 0.40264 0.41299 0.42081 0.42576 0.43406 0.43970 0.44483 0.45015 0.45305 0.46124 0.46724 0.48602 0.49009 0.49399 0.50179 0.50776 0.52068 0.53210 0.53896 0.54997 0.56752 0.57481 0.58997 0.61650 0.62272 0.65980 0.67259 0.68574 0.71253 0.71746 0.74679 0.76475 0.78239 0.81883 0.84665 0.84973 0.87348 0.90896 0.91381 0.93602 0.94905 0.96662 0.97348 0.98609 0.99150 1.00168 1.00523 1.01872 1.02752 1.04165 1.04902 1.05489 1.06163 1.07342 1.08867 1.09622 1.09957 1.10344 1.12272 1.12806 1.13179 1.14602 1.15759 1.16630 1.17577 1.17890 1.19750 1.23633 1.24999 1.28270 1.30833 1.32418 1.34515 1.37365 1.41687 1.46265 1.48691 1.53158 1.56895 22.32409 22.49261 22.52598 22.52808 22.57132 22.57243 22.59237 22.59960 22.62158 22.64496 22.66352 22.68249 22.69528 22.69996 22.76564 22.77544 22.80767 31.55694 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.151510 -0.368419 -0.372711 -0.377940 -0.352120 -0.467980 -0.355946 -0.177957 -0.696702 -0.380951 0.548357 0.398343 -0.440916 -0.432108 -0.374758 -0.359517 -0.646592 -0.648052 0.192743 0.187228 0.187634 0.191258 0.211048 0.193137 0.186825 0.187690 0.193515 0.204406 0.195217 0.194306 0.213755 0.209617 0.209492 0.214612 0.221372 0.220692 0.217817 0.232979 0.231799 0.214571 0.232818 0.232721 0.232870 0.232429 0.214930 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 N C C C C C C C C C C C C C C C C C -0.151510 0.011551 0.006180 0.026245 0.022395 -0.070059 0.033578 0.035798 -0.062982 -0.159579 0.548357 0.398343 -0.220224 -0.214292 -0.141779 -0.127718 0.033518 0.032177 0.00000 -1.05917110e+00 3.20161993e-01 -1.63833999e-01 3.55434610e+02 -1.28790958e+01 1.69386078e+02 2.76237066e+01 1.20781161e+01 1.34593861e+02 -3.2573 -0.0010 -0.0001 0.0008 3.2934 11.7766 15.4733 22.5023 33.3351 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 14.2293 22.4595 33.2941 46.8520 60.1000 75.8442 83.3823 85.8637 97.1675 113.5845 128.7731 141.6972 152.3991 184.8226 197.9469 206.7571 231.8674 236.0295 251.0855 313.6129 323.2089 382.5387 393.5195 411.6977 421.2443 465.3830 474.3208 493.5090 529.2211 569.3914 636.8268 711.8687 719.2731 728.1275 733.3147 756.3822 799.1325 805.6761 814.3547 838.7809 848.3850 887.7413 906.4652 938.4197 944.8566 951.8160 977.7054 979.9986 992.1284 998.0699 1019.4168 1033.8864 1053.4546 1056.7629 1073.1319 1080.1228 1109.6119 1110.3460 1114.5720 1121.7677 1142.2085 1166.7837 1187.2614 1199.9492 1213.8729 1226.5764 1237.7625 1256.6396 1263.4022 1263.8218 1277.8540 1285.7563 1290.6435 1293.0847 1303.3020 1315.2695 1331.6645 1342.3604 1349.9340 1353.3457 1362.0869 1381.7334 1387.8078 1428.2258 1442.8090 1456.1294 1459.9892 1461.4440 1463.0466 1463.3030 1468.1834 1473.9564 1475.6009 1476.7775 1482.8943 1487.9864 1494.1035 1507.4215 1529.3059 1558.1508 1633.1043 1662.6044 2933.1727 2941.1879 2942.0132 2949.1775 2949.4721 2955.9490 2964.5555 2967.7394 2970.7319 2983.1598 2992.2608 2996.5170 2999.3009 3002.5709 3012.6211 3029.2458 3041.9752 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