Gaussian 09 GINC-KIMIK2029 CBGUSER 000051063 EM64L-G09RevD.01 16-May-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 208.17389999999995 0 1 AuxInfo=1/0/N:14,15,12,8,9,17,16,13,3,11,5,10,6,7,4,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3/rA:39NNCC3CC3C3CCC3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s4;s2;s1;s1;s6s7;s2;s6;s7;s8;s9;s11;s13s16;s3;s3;s5;s5;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17951.inp" -scrdir="/scratch/" chk=000051063.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051063 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 14 14 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 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 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 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 (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 1 1 1 2 2 2 3 3 3 3 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 5 8 9 4 7 11 4 5 18 19 6 20 21 10 12 10 13 14 22 23 15 24 25 26 16 27 28 29 30 17 31 32 33 34 35 36 37 17 38 39 1.459 1.4637 1.4637 1.3765 1.3915 1.3952 1.4808 1.5404 1.0953 1.0963 1.3783 1.0987 1.0952 1.4162 1.4768 1.3785 1.4251 1.5193 1.0971 1.0932 1.5193 1.0974 1.0949 1.0818 1.343 1.0823 1.0948 1.0949 1.0949 1.3469 1.0847 1.0955 1.0943 1.096 1.0954 1.0944 1.0961 1.4537 1.0831 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 4 4 7 4 4 4 5 5 18 2 2 3 1 1 1 3 3 20 4 4 10 2 2 10 1 1 1 14 14 22 1 1 1 15 15 24 6 6 7 2 2 16 6 6 6 28 28 29 7 7 17 8 8 8 32 32 33 9 9 9 35 35 36 11 11 17 13 13 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 8 9 9 7 11 11 5 18 19 18 19 19 3 6 6 3 20 21 20 21 21 10 12 12 10 13 13 14 22 23 22 23 23 15 24 25 24 25 25 7 26 26 16 27 27 28 29 30 29 30 30 17 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 38 38 16 39 39 110.5779 110.5877 110.3137 108.4499 128.4795 123.0706 112.3468 105.9026 111.5584 110.9051 110.4521 105.3649 122.3709 108.3947 129.2344 112.0159 111.1432 110.9577 109.8623 105.7608 106.8416 107.6658 126.467 125.8672 108.1293 117.4637 134.4071 111.1803 112.0849 111.1029 109.9384 104.5372 107.678 111.1814 111.9687 110.5833 109.5883 105.6558 107.6113 107.3603 127.0357 125.604 119.2266 119.2033 121.5689 110.8491 111.3784 110.5886 107.6841 108.3912 107.8207 119.5894 119.6908 120.7197 111.7966 112.4829 109.5643 108.9992 107.2741 106.4557 111.9055 112.5522 109.4347 109.1705 107.1763 106.3119 119.144 121.8762 118.9796 121.5057 120.7766 117.7177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 7 7 11 11 4 4 11 11 4 4 7 7 5 5 18 18 19 19 4 4 4 18 18 18 19 19 19 2 2 3 3 4 4 12 12 4 4 4 10 10 10 2 2 13 13 2 2 10 10 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 2 2 27 27 7 7 31 31 11 11 38 38 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 16 16 16 16 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 7 7 7 7 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 20 21 3 20 21 14 22 23 14 22 23 15 24 25 15 24 25 3 6 3 6 10 13 10 13 16 27 16 27 2 6 2 6 2 6 1 20 21 1 20 21 1 20 21 10 12 10 12 7 26 7 26 28 29 30 28 29 30 6 26 6 26 17 31 17 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 17 38 17 38 16 39 16 39 13 39 13 39 -60.0089 63.3109 -177.9533 177.5017 -59.1785 59.5572 177.3431 -59.16 61.3615 -60.0076 63.4893 -175.9892 -57.3502 65.6073 -174.3937 -179.9938 -57.0363 62.9626 179.9223 0.002 -0.0802 179.9994 0.0034 -179.9763 -179.9942 0.0261 179.9839 -0.4149 -0.019 179.5823 90.0932 -90.0044 -148.6907 31.2117 -34.5615 145.3409 -178.7412 57.2202 -57.7435 62.955 -61.0836 -176.0473 -53.4789 -177.5175 67.5188 -0.0064 179.9754 -179.9196 0.0623 0.0085 179.9834 -179.9735 0.0015 54.6898 174.5679 -65.5559 -125.3316 -5.4535 114.4227 -0.0073 -179.9827 179.9675 -0.0079 0.0005 179.9925 -179.9725 0.0196 -48.164 74.8584 -166.9488 -172.8785 -49.8561 68.3367 71.7947 -165.1828 -46.99 -47.2335 76.1492 -165.8799 -171.5486 -48.166 69.8049 72.7776 -163.8397 -45.8689 -0.0137 179.8173 -179.6051 0.2258 -0.0327 -179.987 179.9754 0.021 0.0401 179.9958 -179.7958 0.1599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 234 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9728 LenP2D= 31423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.44D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00231 0.00289 0.00347 0.00545 0.00640 0.00892 0.00970 0.01373 0.01660 0.01765 0.01871 0.01968 0.02019 0.02108 0.02147 0.02189 0.02234 0.02330 0.02450 0.02494 0.03045 0.04229 0.04758 0.04883 0.05133 0.05461 0.05504 0.05554 0.05590 0.05639 0.05697 0.05723 0.05823 0.07259 0.07380 0.09476 0.09493 0.09522 0.09693 0.12740 0.12939 0.13223 0.13477 0.14322 0.15395 0.15864 0.15964 0.15985 0.15999 0.16001 0.16004 0.16010 0.16043 0.16060 0.16222 0.16372 0.16945 0.18811 0.19551 0.21637 0.21765 0.22357 0.22858 0.23349 0.23968 0.24446 0.24700 0.24908 0.25142 0.25947 0.28463 0.30207 0.30669 0.31664 0.33794 0.33973 0.34085 0.34107 0.34142 0.34166 0.34181 0.34222 0.34244 0.34264 0.34279 0.34311 0.34345 0.34421 0.34561 0.34780 0.34955 0.35128 0.35430 0.35442 0.35621 0.35672 0.35789 0.36161 0.37964 0.38689 0.40057 0.40911 0.42416 0.44049 0.44550 0.46131 0.47443 0.50188 0.53320 0.55032 RFO step: Lambda=-8.80948436D-08. 1 2 3 0.00154685 0.00000204 0.00000000 0.00000190 0.00000007 0.00000007 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 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 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 2.80455 2.81358 2.81226 2.64879 2.72588 2.63481 2.84008 2.94438 2.08898 2.09395 2.67807 2.11304 2.08831 2.69949 2.85296 2.66930 2.69127 2.91187 2.11647 2.08985 2.91197 2.11640 2.08873 2.05757 2.62035 2.06403 2.09173 2.08496 2.09197 2.63981 2.06810 2.08592 2.08882 2.09053 2.08623 2.08934 2.09036 2.71867 2.06642 2.06753 1.96576 1.97392 1.96733 1.90661 2.26261 2.11389 1.98001 1.89298 1.95009 1.90909 1.87591 1.85122 2.13164 1.87469 2.27636 1.95915 1.95763 1.89311 1.90152 1.89515 1.85333 1.89375 2.18389 2.20553 1.86157 2.06242 2.35918 1.97244 1.94133 1.88222 1.91671 1.89268 1.85364 1.97119 1.94484 1.87921 1.91620 1.89169 1.85593 1.88814 2.20669 2.18835 2.09356 2.03795 2.15163 1.95347 1.93358 1.95113 1.87588 1.87064 1.87522 2.10307 2.06476 2.11535 1.92081 1.95427 1.92861 1.88209 1.89901 1.87735 1.92012 1.95427 1.92820 1.88636 1.89861 1.87464 2.10452 2.07263 2.10603 2.08890 2.10361 2.09068 -1.40079 0.74700 2.78839 2.62657 -1.50882 0.53257 2.67603 -1.44175 0.58419 -1.34793 0.81747 2.84341 -1.31486 0.85165 2.88049 2.71331 -1.40337 0.62547 -3.11538 -0.00435 0.03922 -3.13293 0.00391 -3.13246 3.13380 -0.00257 3.12773 -0.00491 0.00048 -3.13215 1.38573 -1.71755 -2.77259 0.40731 -0.73820 2.44170 -3.06160 1.04254 -0.96879 1.10574 -1.07331 -3.08463 -0.89676 -3.07580 1.19606 0.00313 3.13915 3.11073 -0.03644 -0.00071 3.13706 -3.13664 0.00112 1.05349 -3.13631 -1.04533 -2.09467 -0.00128 2.08970 -0.00191 -3.13973 3.13314 -0.00467 0.00114 3.14150 -3.13335 0.00701 -1.02234 1.07075 -3.12004 3.08201 -1.10809 0.98431 1.06350 -3.12660 -1.03420 -1.01035 1.08766 -3.10684 3.09070 -1.09447 0.99421 1.07028 -3.11489 -1.02621 0.00302 -3.13887 3.13504 -0.00684 0.00225 -3.14042 -3.13808 0.00244 -0.00441 3.13825 3.13748 -0.00305 0.00005 -0.00002 0.00007 0.00002 -0.00004 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00005 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00007 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00007 0.00003 0.00000 -0.00006 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00017 -0.00027 -0.00008 0.00001 -0.00002 0.00001 0.00005 -0.00002 0.00007 -0.00009 0.00004 -0.00007 0.00002 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-0.00034 -0.00038 -0.00014 -0.00014 -0.00004 -0.00004 0.00008 0.00002 0.00025 0.00019 -0.00005 0.00001 -0.00004 0.00001 0.00025 -0.00005 0.00026 0.00006 -0.00010 0.00002 -0.00012 -0.00012 -0.00002 0.00001 -0.00004 0.00004 -0.00001 -0.00003 -0.00004 -0.00003 0.00001 -0.00015 0.00004 -0.00008 -0.00014 -0.00003 -0.00002 0.00000 -0.00005 -0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 0.00001 -0.00004 0.00003 -0.00001 -0.00001 -0.00036 -0.00033 -0.00019 -0.00001 -0.00004 0.00004 0.00012 -0.00018 0.00017 0.00017 -0.00017 -0.00012 0.00000 -0.00004 0.00006 0.00002 -0.00017 -0.00005 0.00014 -0.00001 0.00009 0.00005 0.00010 -0.00015 0.00004 0.00001 -0.00005 0.00009 0.00007 -0.00006 0.00009 -0.00020 -0.00002 0.00000 -0.00003 0.00002 0.00009 -0.00006 -0.00002 -0.00004 -0.00004 0.00008 -0.00003 -0.00007 0.00009 0.00002 -0.00006 0.00007 -0.00003 -0.00002 0.00002 -0.00005 -0.00002 0.00006 0.00017 0.00013 -0.00014 -0.00003 -0.00001 -0.00013 0.00022 0.00000 -0.00003 -0.00019 0.00003 -0.00003 -0.00002 0.00015 -0.00012 0.00004 0.00008 -0.00012 0.00023 0.00029 0.00026 0.00111 0.00117 0.00115 0.00158 0.00183 0.00181 0.00064 0.00089 0.00087 -0.00149 -0.00140 -0.00143 -0.00052 -0.00043 -0.00046 -0.00019 0.00029 -0.00006 0.00042 -0.00044 -0.00035 -0.00057 -0.00048 0.00033 0.00030 0.00048 0.00045 -0.00077 -0.00137 -0.00061 -0.00121 -0.00077 -0.00137 -0.00007 0.00004 -0.00014 -0.00004 0.00007 -0.00010 0.00010 0.00021 0.00004 -0.00002 0.00029 0.00051 0.00083 -0.00026 0.00015 -0.00058 -0.00017 0.00342 0.00336 0.00339 0.00379 0.00373 0.00376 0.00042 0.00002 0.00031 -0.00009 0.00017 0.00002 0.00030 0.00014 -0.00101 -0.00084 -0.00101 -0.00124 -0.00108 -0.00125 -0.00115 -0.00099 -0.00116 -0.00160 -0.00169 -0.00176 -0.00163 -0.00172 -0.00178 -0.00162 -0.00171 -0.00178 -0.00018 -0.00014 -0.00015 -0.00011 0.00011 0.00006 0.00027 0.00022 -0.00012 -0.00006 -0.00016 -0.00011 2.80480 2.81354 2.81253 2.64885 2.72578 2.63482 2.83997 2.94426 2.08896 2.09395 2.67802 2.11308 2.08830 2.69946 2.85293 2.66927 2.69129 2.91173 2.11651 2.08977 2.91183 2.11637 2.08871 2.05756 2.62031 2.06400 2.09174 2.08496 2.09196 2.63977 2.06809 2.08590 2.08880 2.09052 2.08619 2.08935 2.09032 2.71870 2.06642 2.06752 1.96539 1.97360 1.96714 1.90661 2.26257 2.11393 1.98013 1.89280 1.95026 1.90927 1.87575 1.85111 2.13164 1.87464 2.27642 1.95916 1.95746 1.89305 1.90165 1.89514 1.85342 1.89380 2.18399 2.20538 1.86162 2.06242 2.35913 1.97253 1.94140 1.88216 1.91680 1.89248 1.85362 1.97119 1.94481 1.87923 1.91629 1.89163 1.85591 1.88810 2.20665 2.18843 2.09354 2.03788 2.15173 1.95349 1.93352 1.95120 1.87585 1.87061 1.87524 2.10303 2.06474 2.11541 1.92097 1.95440 1.92848 1.88206 1.89900 1.87722 1.92033 1.95427 1.92817 1.88617 1.89863 1.87461 2.10450 2.07278 2.10591 2.08894 2.10369 2.09055 -1.40056 0.74729 2.78866 2.62768 -1.50765 0.53371 2.67762 -1.43992 0.58600 -1.34730 0.81836 2.84427 -1.31635 0.85025 2.87906 2.71279 -1.40380 0.62501 -3.11558 -0.00406 0.03916 -3.13251 0.00346 -3.13281 3.13323 -0.00305 3.12806 -0.00460 0.00096 -3.13170 1.38496 -1.71893 -2.77320 0.40610 -0.73897 2.44033 -3.06168 1.04257 -0.96892 1.10569 -1.07324 -3.08474 -0.89666 -3.07559 1.19610 0.00311 3.13944 3.11124 -0.03561 -0.00097 3.13721 -3.13722 0.00096 1.05691 -3.13295 -1.04194 -2.09087 0.00245 2.09346 -0.00149 -3.13971 3.13346 -0.00477 0.00131 3.14152 -3.13305 0.00715 -1.02334 1.06991 -3.12105 3.08077 -1.10917 0.98306 1.06234 -3.12759 -1.03536 -1.01196 1.08597 -3.10859 3.08907 -1.09619 0.99243 1.06866 -3.11660 -1.02798 0.00283 -3.13900 3.13489 -0.00695 0.00236 -3.14036 -3.13780 0.00266 -0.00453 3.13819 3.13731 -0.00315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000012 0.007881 0.001547 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.503661e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 3 3 3 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 5 8 9 4 7 11 4 5 18 19 6 20 21 10 12 10 13 14 22 23 15 24 25 26 16 27 28 29 30 17 31 32 33 34 35 36 37 17 38 39 1.4841 1.4889 1.4882 1.4017 1.4425 1.3943 1.5029 1.5581 1.1054 1.1081 1.4172 1.1182 1.1051 1.4285 1.5097 1.4125 1.4242 1.5409 1.12 1.1059 1.5409 1.12 1.1053 1.0888 1.3866 1.0922 1.1069 1.1033 1.107 1.3969 1.0944 1.1038 1.1054 1.1063 1.104 1.1056 1.1062 1.4387 1.0935 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 4 4 7 4 4 4 5 5 18 2 2 3 1 1 1 3 3 20 4 4 10 2 2 10 1 1 1 14 14 22 1 1 1 15 15 24 6 6 7 2 2 16 6 6 6 28 28 29 7 7 17 8 8 8 32 32 33 9 9 9 35 35 36 11 11 17 13 13 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 8 9 9 7 11 11 5 18 19 18 19 19 3 6 6 3 20 21 20 21 21 10 12 12 10 13 13 14 22 23 22 23 23 15 24 25 24 25 25 7 26 26 16 27 27 28 29 30 29 30 30 17 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 38 38 16 39 39 112.6297 113.0974 112.72 109.241 129.6379 121.1171 113.4461 108.46 111.732 109.383 107.4819 106.0674 122.1341 107.4117 130.4258 112.2509 112.1639 108.467 108.9488 108.5841 106.1881 108.5041 125.1276 126.3675 106.6602 118.1677 135.1712 113.0123 111.23 107.8433 109.8191 108.4424 106.2058 112.9407 111.4308 107.671 109.7903 108.3858 106.3372 108.1825 126.434 125.3831 119.9524 116.7659 123.2796 111.9257 110.7857 111.7914 107.4803 107.1795 107.4422 120.4972 118.3021 121.2007 110.0541 111.9713 110.5015 107.8358 108.8055 107.5644 110.0147 111.9714 110.4779 108.0804 108.7821 107.4089 120.5801 118.7531 120.6668 119.6851 120.528 119.7869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 7 7 11 11 4 4 11 11 4 4 7 7 5 5 18 18 19 19 4 4 4 18 18 18 19 19 19 2 2 3 3 4 4 12 12 4 4 4 10 10 10 2 2 13 13 2 2 10 10 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 2 2 27 27 7 7 31 31 11 11 38 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 16 16 16 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 7 7 7 7 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 20 21 3 20 21 14 22 23 14 22 23 15 24 25 15 24 25 3 6 3 6 10 13 10 13 16 27 16 27 2 6 2 6 2 6 1 20 21 1 20 21 1 20 21 10 12 10 12 7 26 7 26 28 29 30 28 29 30 6 26 6 26 17 31 17 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 17 38 17 38 16 39 16 39 13 39 13 -80.2592 42.7999 159.7631 150.4916 -86.4493 30.5139 153.3254 -82.6062 33.4715 -77.2308 46.8376 162.9152 -75.3359 48.7959 165.04 155.4611 -80.4071 35.837 -178.4983 -0.2491 2.2471 -179.5037 0.2238 -179.4767 179.5533 -0.1472 179.2056 -0.2812 0.0276 -179.4591 79.3967 -98.4086 -158.8578 23.337 -42.2958 139.8989 -175.417 59.7329 -55.5075 63.354 -61.4961 -176.7365 -51.3803 -176.2304 68.5292 0.1792 179.8598 178.2315 -2.0879 -0.0407 179.7401 -179.7163 0.0644 60.3606 -179.6971 -59.8928 -120.0155 -0.0732 119.7311 -0.1096 -179.8932 179.5159 -0.2678 0.0653 179.9948 -179.5277 0.4019 -58.5757 61.3494 -178.7651 176.586 -63.4889 56.3966 60.9339 -179.141 -59.2556 -57.8889 62.3183 -178.0087 177.0841 -62.7087 56.9643 61.3226 -178.4703 -58.7973 0.1729 -179.8438 179.6247 -0.392 0.1289 -179.9328 -179.7986 0.1397 -0.2529 179.8084 179.7641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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 1.15940 0.83081 0.83614 0.74852 0.90788 1.04548 1.07072 0.03684 0.18194 0.21974 1.15915 0.83096 0.83654 0.69624 1.02202 1.01658 1.08093 0.13212 0.12595 0.34913 1.17416 0.81410 0.71786 0.67952 0.88008 0.94035 0.89709 0.12316 0.21068 0.15347 1.17417 0.81399 0.74473 0.31725 0.86749 0.86690 0.90296 -0.07422 -0.01707 0.15425 1.17429 0.81410 0.73407 0.62010 0.82094 0.93849 0.89317 0.03189 0.21069 0.12258 1.17427 0.81392 0.74931 0.37413 0.90707 0.90338 0.82393 -0.08605 -0.05442 0.17836 1.17426 0.81400 0.76318 0.26087 0.85088 0.92542 0.85298 -0.15901 -0.09374 0.14405 1.17427 0.81421 0.73459 0.59383 0.88904 0.84622 0.92716 0.06098 0.11184 0.16184 1.17427 0.81420 0.73439 0.59033 0.90111 0.89600 0.86291 0.14262 0.10202 0.10811 1.17420 0.81412 0.73681 0.53391 0.91252 0.90813 0.86254 0.19177 0.17862 0.28282 1.17427 0.81419 0.75877 0.42624 0.97887 0.82400 0.83310 0.10673 0.07476 0.21845 1.17413 0.81430 0.72415 0.70667 0.92806 0.90394 0.92931 0.23747 0.19417 0.22588 1.17431 0.81405 0.75167 0.51844 0.92482 0.92549 0.80257 0.19563 0.08482 0.22695 1.17420 0.81431 0.72541 0.68095 0.88648 0.92583 0.91720 0.15386 0.23885 0.22809 1.17420 0.81431 0.72567 0.68295 0.91662 0.88922 0.92377 0.21946 0.16796 0.23042 1.17431 0.81416 0.74731 0.52102 0.90425 0.93245 0.81025 -0.01554 0.15572 0.22486 1.17433 0.81417 0.75097 0.48951 0.91077 0.92159 0.80644 0.11295 0.03175 0.20872 0.51965 0.24505 0.51599 0.25375 0.51971 0.28740 0.52299 0.23559 0.52037 0.29863 0.52451 0.25532 0.52075 0.29850 0.52282 0.24748 0.51776 0.21808 0.51836 0.22713 0.51411 0.25985 0.51426 0.24981 0.51353 0.25491 0.51911 0.23232 0.51164 0.25337 0.51796 0.25919 0.51479 0.26907 0.51185 0.25665 0.51767 0.25540 0.51474 0.26521 0.51827 0.25264 0.52072 0.24653 1.2792 0.0645 0.2234 1.3001 -98.3527 -98.6671 -106.2258 -3.3671 -0.0447 -1.5037 2.7292 2.4148 -5.1439 -3.3671 -0.0447 -1.5037 -70.2157 6.0430 -7.2574 -28.8633 5.1841 18.0072 -7.4114 -1.5043 -4.7488 13.7369 -5063.8476 -1527.9875 -518.7265 -29.6680 -27.4408 -27.0022 -45.6725 1.3409 -4.4285 -1100.2649 -997.2049 -345.0712 -4.8321 3.9716 2.0693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:14,15,12,8,9,17,16,13,3,11,5,10,6,7,4,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3/rA:39NNCC3CC3C3CCC3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s4;s2;s1;s1;s6s7;s2;s6;s7;s8;s9;s11;s13s16;s3;s3;s5;s5;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.628210 0.000000 2.526155 2.542525 0.000000 3.866715 1.401677 1.502907 0.000000 1.484104 3.324987 1.558098 2.559265 0.000000 4.925178 2.271979 2.651301 1.417172 3.593181 0.000000 5.924558 1.442473 3.755403 2.319056 4.528352 2.301130 0.000000 1.488883 5.612073 3.209994 4.568819 2.473817 5.341928 6.796530 0.000000 1.488185 5.467773 3.801823 4.970277 2.479944 6.071671 6.756032 2.478512 0.000000 6.056365 2.290042 3.786415 2.309551 4.638965 1.428511 1.412535 6.644183 7.055054 0.000000 4.676192 1.394279 3.097271 2.530252 3.614715 3.641084 2.470523 5.906234 5.252864 3.616789 0.000000 5.227671 3.732948 3.261992 2.598041 4.098064 1.509723 3.766178 5.216804 6.487762 2.622506 5.057198 0.000000 6.998862 2.459361 4.982681 3.645501 5.642806 3.715172 1.424160 8.011229 7.660120 2.622387 2.835977 5.151193 0.000000 2.526834 6.763985 4.294511 5.758662 3.801045 6.595453 8.025160 1.540898 3.184807 7.921801 6.912254 6.423942 9.213247 0.000000 2.525253 5.381859 4.244167 5.256925 3.167157 6.531812 6.716329 3.813361 1.540946 7.309886 4.780637 7.240863 7.384785 4.311679 0.000000 5.956566 2.407765 4.478614 3.753273 4.914816 4.633628 2.832248 7.244191 6.357688 4.211946 1.386632 6.124131 2.451876 8.236416 5.674452 0.000000 7.021913 2.814843 5.278463 4.201347 5.809143 4.672783 2.449269 8.212150 7.499251 3.829519 2.454030 6.173335 1.396928 9.314978 6.949186 1.438661 0.000000 2.806119 3.403250 1.105441 2.129050 2.189274 2.805270 4.427499 2.948748 4.253392 4.143107 4.118681 2.892406 5.751310 3.927446 4.949223 5.485520 6.193882 0.000000 2.684864 2.780261 1.108069 2.172503 2.166280 3.455906 4.130510 3.543084 3.864048 4.422008 2.902927 4.181816 5.187502 4.307491 3.995431 4.250564 5.244968 1.768571 0.000000 2.169097 3.712276 2.193048 2.809967 1.118173 3.441818 4.658270 2.648991 2.994912 4.512654 4.273469 3.693355 5.840413 4.161710 3.939437 5.511148 6.203992 2.527559 3.089812 0.000000 2.112530 3.049342 2.178616 2.766581 1.105085 3.910439 4.265798 3.388828 2.519286 4.668719 3.028973 4.717229 5.170832 4.624901 2.729026 4.190043 5.148769 3.090478 2.536830 1.777784 0.000000 2.163055 6.188610 3.953989 5.147217 2.945661 5.770937 7.274086 1.119986 2.666576 7.042177 6.545962 5.532297 8.487174 2.190661 4.181114 7.844952 8.743607 3.725169 4.460172 2.738078 3.761780 0.000000 2.109229 5.256625 2.783334 4.043913 2.516559 4.623799 6.331768 1.105900 3.395175 6.001345 5.775935 4.307222 7.637099 2.162304 4.622364 7.152579 7.996042 2.195568 3.284956 2.546545 3.594735 1.780095 0.000000 2.164933 5.642154 4.207950 5.165993 2.687718 6.120465 6.794432 2.934058 1.119951 7.033443 5.534699 6.500999 7.677665 3.894996 2.190304 6.572833 7.590330 4.682068 4.505613 2.818065 2.599842 2.715513 3.774948 0.000000 2.105949 6.484711 4.611015 5.897136 3.396920 6.964826 7.792489 2.530644 1.105307 8.031241 6.270797 7.235084 8.729734 2.739515 2.161170 7.386704 8.563427 4.878958 4.607598 3.835195 3.596662 2.619953 3.606979 1.781125 0.000000 7.047538 3.344531 4.805436 3.362024 5.625418 2.252475 2.227532 7.539900 8.046887 1.088817 4.619862 2.989723 3.055260 8.837474 8.351699 5.046513 4.410800 5.047257 5.475216 5.375942 5.677757 7.868796 6.837956 7.957884 9.014827 0.000000 3.924535 2.123357 2.772530 2.782297 3.135775 4.114926 3.436563 5.235464 4.439167 4.409683 1.092237 5.377035 3.927038 6.104555 3.861815 2.185829 3.466489 3.819957 2.311001 4.010005 2.555980 5.948150 5.242316 4.879262 5.399859 5.467663 0.000000 4.758318 4.177053 3.278598 2.952952 3.714899 2.180017 4.382634 4.591733 5.943040 3.351514 5.414205 1.106895 5.769511 5.886307 6.872429 6.552947 6.714046 2.862883 4.324788 3.069123 4.423596 4.724619 3.724579 5.840686 6.634670 3.754226 5.608806 0.000000 6.295845 4.419246 4.333435 3.489846 5.128639 2.163052 4.102950 6.247638 7.515080 2.750879 5.800077 1.103315 5.372536 7.460627 8.267992 6.724418 6.551481 3.989129 5.231957 4.633984 5.676280 6.479319 5.324590 7.450955 8.272736 2.688928 6.255549 1.782188 0.000000 5.269286 4.172248 3.293622 2.948070 4.355272 2.178446 4.377341 5.104388 6.654909 3.348563 5.405410 1.107022 5.760928 6.107622 7.427557 6.541100 6.703022 2.633346 4.050090 4.126859 5.112270 5.562138 4.090361 6.828257 7.300115 3.751186 5.598170 1.781734 1.781857 0.000000 7.976636 3.446931 5.906371 4.487802 6.578279 4.262513 2.168836 8.921981 8.653615 2.945011 3.930220 5.567493 1.094394 10.164011 8.428301 3.455595 2.175556 6.590197 6.184575 6.662163 6.143791 9.348416 8.488321 8.606979 9.728130 2.979181 5.020918 6.236802 5.576231 6.228450 0.000000 2.780057 6.542934 4.103394 5.590842 3.959104 6.504164 7.841928 2.181575 3.621378 7.806372 6.621700 6.423630 8.998602 1.103821 4.446927 7.933046 9.048350 3.720158 3.876798 4.530983 4.757257 3.106852 2.503667 4.508379 3.311659 8.751342 5.775480 6.064789 7.484164 5.980121 9.971043 0.000000 2.831176 7.341029 4.997225 6.466642 4.272613 7.405244 8.655537 2.206963 2.946746 8.673918 7.320901 7.348184 9.762572 1.105356 3.970932 8.579280 9.739540 4.812097 4.922825 4.681842 4.908479 2.577824 3.100294 3.682349 2.168090 9.623871 6.432523 6.775645 8.394944 7.109902 10.748546 1.785399 0.000000 3.477515 7.544915 5.020773 6.424092 4.612187 7.088565 8.728304 2.189114 4.148566 8.471551 7.825701 6.687371 9.983566 1.106263 5.371750 9.176962 10.190249 4.458371 5.143437 4.783085 5.524710 2.510503 2.500612 4.709114 3.634848 9.315975 7.077420 6.088669 7.657292 6.294320 10.888527 1.797084 1.784283 0.000000 2.772578 5.588477 4.337928 5.461280 3.585119 6.807148 6.993323 3.980146 2.181238 7.622006 4.894541 7.518654 7.657119 4.156020 1.103987 5.797222 7.156822 4.974621 3.828150 4.520473 3.303051 4.572543 4.745428 3.106556 2.504629 8.695661 3.856178 7.252531 8.583355 7.558718 8.734591 4.043760 3.806663 5.252794 0.000000 2.836989 4.554743 3.904820 4.652740 2.930797 5.940216 5.835390 4.283197 2.207218 6.552345 3.854744 6.829256 6.395206 5.026718 1.105632 4.655044 5.906811 4.792192 3.688482 3.719183 2.161049 4.671717 4.907299 2.572469 3.099440 7.587466 3.023747 6.556708 7.808858 7.118845 7.432610 5.093098 4.864175 6.084958 1.788530 0.000000 3.475743 6.308327 5.314991 6.265493 4.141104 7.510613 7.588086 4.621335 2.188786 8.228079 5.630478 8.223810 8.157183 5.016577 1.106169 6.373796 7.635703 6.018582 5.095883 4.778622 3.624379 4.809588 5.526099 2.513270 2.496108 9.248653 4.755992 7.797168 9.226974 8.462515 9.180536 5.254492 4.475123 6.026982 1.796879 1.782655 0.000000 6.310066 3.391237 5.155130 4.657883 5.457209 5.654396 3.925717 7.685889 6.526445 5.301376 2.139458 7.123816 3.444831 8.561726 5.605209 1.093504 2.206872 6.192192 4.761023 6.159819 4.641341 8.309317 7.720412 6.801602 7.507008 6.138641 2.512406 7.505739 7.773610 7.491939 4.367043 8.223424 8.788015 9.562490 5.647275 4.594947 6.187330 0.000000 8.017059 3.908690 6.356573 5.294901 6.837814 5.716539 3.444554 9.249770 8.399287 4.767026 3.437595 7.204681 2.168209 10.334582 7.734900 2.197873 1.094089 7.281658 6.275494 7.233595 6.113187 9.769227 9.069052 8.469225 9.461722 5.208144 4.369789 7.758985 7.514929 7.747093 2.519626 10.056833 10.715455 11.233297 7.936542 6.666891 8.335542 2.539931 0.000000 0.7200001 0.2580637 0.1997056 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= 209 210 210 210 211 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9688 LenP2D= 31165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.03D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -692.920190185919 -693.061005334077 -0.140815148158 -693.250064032113 -0.189058698036 -693.271959312939 -0.021895280826 -693.300173962274 -0.028214649335 -693.301110001440 -0.000936039165 -693.301181004815 -0.000071003375 -693.301196779292 -0.000015774477 -693.301231913124 -0.000035133831 -693.301232004129 -0.000000091006 -693.301232236391 -0.000000232262 -693.301232407267 -0.000000170877 -693.301232423671 -0.000000016403 -693.301232424040 -0.000000000369 -693.301232424098 -0.000000000058 -693.301232424166 -0.000000000068 -693.301232424 16 6.909593887332e+02 -4.014473749132e+03 1.428012201144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.03261899e-01 2.53817421e-02 8.78829249e-02 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 7 7 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 -0.000077603 0.000421168 -0.004686269 0.017513414 0.019509068 -0.010416015 0.001715694 -0.009222932 -0.000472936 0.019793736 0.010601127 -0.011120336 -0.013221286 0.003801564 -0.011937651 -0.012461346 -0.013448198 0.009087564 -0.036071148 0.013152837 0.005621460 0.008760129 0.005937382 -0.017684817 -0.000031951 0.019288098 -0.002861158 -0.005187046 -0.019685468 0.008300276 0.022078419 -0.013511898 -0.000857616 0.005027187 -0.007313461 0.001329901 0.000752620 -0.032724354 0.010560919 0.012523260 -0.005990111 -0.001554686 0.000751055 0.007288490 0.011910797 -0.039510169 0.010013719 0.007322134 0.001854556 0.045128887 -0.015699501 0.004615901 -0.004524778 -0.001449848 0.002346631 0.006628666 -0.003535354 -0.001486333 -0.010800732 0.010143433 0.001274860 0.005909760 0.003217643 0.000499048 -0.011230573 0.010681391 -0.009189781 -0.001274895 -0.001345187 0.003178987 -0.010539073 0.010655376 0.005147308 -0.003446607 -0.005445212 -0.002497272 -0.003278363 0.001882718 0.008204158 -0.002906691 -0.001243127 0.007559938 -0.001640200 0.003095644 -0.002645325 -0.003718322 0.002058588 0.004588291 -0.005526989 -0.005397334 -0.004182730 -0.004689381 0.002710870 -0.002288165 0.005250741 -0.001822245 0.005173961 0.002751319 0.003363629 0.002944125 -0.005355424 -0.003677147 -0.002091020 0.001494499 -0.005503428 -0.005865919 0.000178065 0.002772848 0.004274852 0.003764977 0.004210434 0.002498774 0.005852684 -0.002735121 -0.006269811 0.003855396 0.000519362 0.045128887 0.010579243 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -693.322039716303 -693.322117337407 -0.000077621103 -693.322272897141 -0.000155559735 -693.322269784373 0.000003112769 -693.322273851028 -0.000004066655 -693.322273878482 -0.000000027454 -693.322273922674 -0.000000044192 -693.322273925597 -0.000000002923 -693.322273925704 -0.000000000107 -693.322273925756 -0.000000000052 -693.322273926 10 6.896643369975e+02 -3.971272724734e+03 1.407219061135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 -14.057442 -13.982359 -9.937799 -9.928846 -9.916971 -9.916480 -9.916289 -9.915903 -9.905577 -9.904417 -9.900571 -9.899121 -9.897265 -9.887874 -9.881554 -9.880568 -9.877279 -0.909929 -0.830981 -0.758991 -0.727787 -0.702391 -0.683832 -0.677599 -0.649008 -0.624785 -0.616004 -0.571826 -0.556985 -0.550388 -0.523500 -0.505153 -0.501359 -0.451533 -0.429643 -0.427047 -0.424541 -0.415043 -0.404538 -0.395946 -0.388207 -0.382015 -0.379709 -0.364996 -0.357491 -0.355923 -0.341427 -0.337513 -0.332646 -0.329825 -0.324372 -0.312144 -0.312038 -0.309270 -0.305132 -0.298927 -0.285969 -0.283738 -0.273118 -0.257763 -0.192309 -0.159357 -0.153584 -0.049474 -0.015304 0.041095 0.068643 0.077161 0.084087 0.092305 0.096789 0.101680 0.109880 0.116616 0.117686 0.122265 0.124093 0.128493 0.132583 0.144225 0.148598 0.150380 0.156618 0.157771 0.163355 0.169399 0.180473 0.183664 0.185502 0.187605 0.188498 0.191739 0.193665 0.197934 0.206267 0.211103 0.215659 0.228609 0.232413 0.236049 0.248740 0.256612 0.256985 0.260539 0.270422 0.272825 0.282786 0.291646 0.296897 0.300678 0.309801 0.318923 0.327539 0.330083 0.333290 0.342143 0.347649 0.355090 0.358157 0.373039 0.376990 0.380175 0.386290 0.387921 0.393772 0.400753 0.404777 0.409121 0.422750 0.430184 0.441756 0.441926 0.451424 0.464157 0.469525 0.478295 0.480604 0.496953 0.514118 0.522790 0.532405 0.551299 0.576661 0.597707 0.606924 0.618054 0.635406 0.638251 0.659432 0.690058 0.699007 0.714984 0.730833 0.778205 0.808893 0.821232 0.856019 0.860487 0.891694 0.899679 0.911267 0.920993 0.930920 0.938934 0.964107 0.969456 0.979873 0.985817 1.003348 1.029432 1.045748 1.054558 1.060308 1.063387 1.078767 1.085987 1.087182 1.101700 1.111227 1.120277 1.126482 1.149124 1.157033 1.173294 1.193312 1.214709 1.242891 1.266249 1.291662 1.315396 1.357574 1.386553 1.391537 1.430944 1.469528 1.504185 1.538121 22.334056 22.455100 22.491188 22.516421 22.557078 22.561041 22.602393 22.635220 22.645723 22.649920 22.654711 22.679005 22.698874 22.749009 22.797483 31.511608 31.553903 22.044579 22.049604 15.955769 15.955117 15.955121 15.959102 15.958382 15.959212 15.954976 15.955766 15.956478 15.956139 15.955387 15.956378 15.957114 15.957127 15.954335 1.841412 1.711844 1.522612 1.629511 1.500943 1.390942 1.542716 1.521391 1.504929 1.624014 1.481787 1.382321 1.531717 1.535896 1.417844 1.343506 1.251992 1.277843 1.108601 1.158128 1.264287 1.212809 1.062589 1.118982 1.167676 1.091946 1.238597 1.018607 1.153274 1.162669 1.346947 1.186046 1.235183 1.332408 1.318770 1.358999 1.166652 1.192221 1.316037 1.277547 1.259849 1.126418 1.186580 1.307636 1.568714 1.440188 1.485283 1.566304 1.516115 1.062005 1.047849 1.094589 1.297929 1.397133 1.199121 1.357600 1.480488 1.259165 1.167818 1.202978 1.087478 1.245040 1.186485 1.230493 1.168134 1.247400 1.153467 1.025795 1.029742 1.044816 1.015853 1.129635 1.116962 1.097776 1.382722 1.591419 1.397758 1.154458 1.428923 1.296749 1.352056 1.160425 1.533921 1.539336 1.252554 1.319494 1.299734 1.276635 1.360499 1.638990 1.407753 1.370156 1.621156 1.515416 1.716981 1.582404 1.684744 1.371568 1.629688 1.633629 1.848424 1.952637 1.742574 1.968434 2.141242 1.973412 2.146450 1.917155 1.958057 1.919934 1.978828 1.713624 1.893538 1.947589 2.000868 1.903801 2.510089 1.808262 2.498950 1.750516 1.995347 2.110878 2.015477 2.189496 2.470179 1.964974 2.043702 1.920117 2.827585 2.437072 2.059500 3.080624 2.271260 2.131063 2.570890 2.194613 2.176197 2.345824 2.395593 2.498091 2.722297 2.994395 2.943835 2.929516 2.991430 2.921937 2.904673 2.833276 2.953147 2.850172 2.887224 2.893139 3.010530 2.723852 2.680822 2.677969 2.666377 2.629680 2.727404 2.607403 2.687138 2.708932 2.678611 2.728236 2.691821 2.634549 2.699409 2.694233 2.695073 2.757897 2.664444 2.863165 2.680847 2.779499 2.851889 2.898660 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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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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 1.15940 0.83090 0.82822 0.76587 0.89525 0.95303 1.15842 0.04922 0.10466 0.35836 1.15923 0.83094 0.83530 0.72677 1.00412 1.00279 1.07429 0.16877 0.09949 0.38096 1.17424 0.81411 0.71998 0.67642 0.86286 0.93648 0.88676 0.11058 0.21854 0.14233 1.17426 0.81409 0.74422 0.36062 0.86470 0.84030 0.88870 -0.08215 -0.07359 0.18865 1.17437 0.81416 0.73283 0.63748 0.80364 0.93256 0.88182 0.04236 0.21182 0.13852 1.17436 0.81399 0.74946 0.41651 0.89394 0.89560 0.80139 -0.08032 -0.08704 0.20851 1.17436 0.81404 0.76374 0.30225 0.82028 0.91865 0.84438 -0.15895 -0.11736 0.18424 1.17436 0.81425 0.73397 0.61778 0.87237 0.83667 0.91185 0.07994 0.12604 0.14859 1.17436 0.81425 0.73420 0.61383 0.90744 0.83502 0.87835 0.16226 0.04689 0.15694 1.17426 0.81417 0.73775 0.54578 0.90702 0.89957 0.84817 0.19074 0.15719 0.28941 1.17432 0.81423 0.75868 0.45605 0.96286 0.81486 0.83008 0.11662 0.05927 0.23473 1.17419 0.81433 0.72201 0.72630 0.92249 0.88693 0.92296 0.24592 0.19292 0.22484 1.17435 0.81411 0.75023 0.54352 0.91869 0.92273 0.78228 0.18898 0.06369 0.24383 1.17426 0.81434 0.72730 0.67573 0.89234 0.91466 0.89650 0.17366 0.21414 0.19265 1.17426 0.81434 0.72730 0.67749 0.90821 0.87111 0.92376 0.20832 0.14021 0.22981 1.17435 0.81421 0.74825 0.52511 0.89406 0.93630 0.79562 -0.02435 0.14512 0.23708 1.17437 0.81423 0.75092 0.50434 0.90623 0.91642 0.79172 0.09369 0.02353 0.24614 0.51399 0.26812 0.50984 0.26315 0.51229 0.28093 0.51862 0.26500 0.51267 0.29768 0.51858 0.27796 0.51274 0.29782 0.51801 0.27846 0.51420 0.22529 0.51466 0.23881 0.50901 0.26511 0.51085 0.25550 0.50870 0.26211 0.51445 0.24494 0.50912 0.26314 0.51226 0.27975 0.50953 0.28477 0.50907 0.26393 0.51281 0.27902 0.50944 0.28220 0.51413 0.26421 0.51530 0.25402 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 N N 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 -0.103332 -0.282681 -0.542311 0.280197 -0.369558 0.213604 0.454362 -0.315822 -0.323531 -0.564057 -0.221688 -0.832867 -0.402423 -0.675582 -0.674815 -0.245726 -0.221594 0.217887 0.227010 0.206777 0.216384 0.189647 0.203458 0.189439 0.203533 0.260508 0.246535 0.225887 0.233653 0.229189 0.240616 0.227734 0.207993 0.205691 0.226998 0.208178 0.208365 0.221663 0.230681 0.00000 5.71214063e-01 4.02254813e-02 1.93858134e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4519 0.1022 0.4927 1.5366 -97.9293 -96.7242 -108.6927 -2.0095 -0.3998 0.3452 3.1861 4.3912 -7.5773 -2.0095 -0.3998 0.3452 -68.9098 7.3435 -21.6459 -27.4191 3.9989 16.9753 -7.6555 0.5147 -6.1127 6.4416 -5071.0618 -1833.6335 -361.3498 -60.6044 35.3197 -63.0674 -101.6653 98.3163 -96.1093 -1140.3864 -996.9125 -391.2818 -18.7238 21.4747 -10.4761 0 -693.3222739 9.988E-9 1.83E-5 2.3687714,3.2647551,-5.6335265,-1.4939863,-0.297241,0.2566844 C01 [X(C15H22N2)] 0.5712141 0.0402255 0.1938581 @ 0.000016050 -0.000029149 -0.000076445 -0.000062795 0.000004757 0.000015447 -0.000023316 0.000007578 0.000025619 0.000044841 -0.000036111 -0.000002065 -0.000031959 -0.000022916 -0.000008473 0.000007926 0.000024546 -0.000022053 0.000067462 0.000004473 0.000004797 -0.000011112 0.000010007 0.000009472 0.000005263 0.000037589 0.000055792 -0.000018571 -0.000005337 0.000002556 -0.000008832 0.000019648 -0.000001591 -0.000013842 0.000002938 0.000010523 -0.000009173 0.000018496 0.000014204 -0.000027001 -0.000004809 -0.000002636 0.000027116 -0.000015091 -0.000004350 0.000029787 -0.000002010 -0.000005165 -0.000005011 -0.000026781 0.000005321 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AuxInfo=1/0/N:14,15,12,8,9,17,16,13,3,11,5,10,6,7,4,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3/rA:39NNCC3CC3C3CCC3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s4;s2;s1;s1;s6s7;s2;s6;s7;s8;s9;s11;s13s16;s3;s3;s5;s5;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000051063 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17389999999995 0 1 AuxInfo=1/0/N:14,15,12,8,9,17,16,13,3,11,5,10,6,7,4,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3/rA:39NNCC3CC3C3CCC3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s4;s2;s1;s1;s6s7;s2;s6;s7;s8;s9;s11;s13s16;s3;s3;s5;s5;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19311.inp" -scrdir="/scratch/" chk=000051063-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 000051063 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 14 14 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 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 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 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 (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| 0.000271 0.000067 0.125443 0.027701 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.081489e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1181.0670695787 214 496 214 63 63 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 39 39 39 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 0 208.17389999999995 AuxInfo=1/0/N:14,15,12,8,9,17,16,13,3,11,5,10,6,7,4,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3/rA:39NNCC3CC3C3CCC3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s4;s2;s1;s1;s6s7;s2;s6;s7;s8;s9;s11;s13s16;s3;s3;s5;s5;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.628210 0.000000 2.526155 2.542525 0.000000 3.866715 1.401677 1.502907 0.000000 1.484104 3.324987 1.558098 2.559265 0.000000 4.925178 2.271979 2.651301 1.417172 3.593181 0.000000 5.924559 1.442473 3.755403 2.319055 4.528353 2.301129 0.000000 1.488883 5.612073 3.209994 4.568819 2.473817 5.341929 6.796531 0.000000 1.488185 5.467774 3.801822 4.970277 2.479944 6.071671 6.756032 2.478513 0.000000 6.056365 2.290042 3.786414 2.309550 4.638964 1.428510 1.412535 6.644183 7.055054 0.000000 4.676193 1.394279 3.097270 2.530252 3.614716 3.641084 2.470523 5.906235 5.252864 3.616789 0.000000 5.227672 3.732948 3.261992 2.598041 4.098065 1.509723 3.766178 5.216805 6.487763 2.622505 5.057199 0.000000 6.998863 2.459361 4.982681 3.645500 5.642806 3.715172 1.424161 8.011230 7.660120 2.622388 2.835977 5.151194 0.000000 2.526833 6.763985 4.294511 5.758662 3.801045 6.595453 8.025160 1.540898 3.184807 7.921801 6.912254 6.423943 9.213247 0.000000 2.525253 5.381858 4.244166 5.256924 3.167157 6.531812 6.716329 3.813361 1.540946 7.309885 4.780637 7.240863 7.384785 4.311678 0.000000 5.956566 2.407765 4.478614 3.753272 4.914816 4.633628 2.832249 7.244191 6.357687 4.211946 1.386632 6.124131 2.451876 8.236415 5.674451 0.000000 7.021913 2.814842 5.278463 4.201346 5.809142 4.672783 2.449269 8.212150 7.499250 3.829519 2.454030 6.173335 1.396928 9.314977 6.949185 1.438661 0.000000 2.806119 3.403250 1.105441 2.129050 2.189275 2.805270 4.427499 2.948748 4.253392 4.143106 4.118681 2.892406 5.751310 3.927446 4.949222 5.485519 6.193882 0.000000 2.684865 2.780261 1.108069 2.172503 2.166280 3.455907 4.130511 3.543084 3.864049 4.422007 2.902927 4.181816 5.187502 4.307490 3.995431 4.250563 5.244968 1.768571 0.000000 2.169096 3.712276 2.193048 2.809967 1.118173 3.441819 4.658270 2.648991 2.994912 4.512654 4.273469 3.693355 5.840414 4.161709 3.939437 5.511148 6.203992 2.527559 3.089812 0.000000 2.112530 3.049343 2.178616 2.766581 1.105085 3.910439 4.265798 3.388828 2.519286 4.668719 3.028974 4.717230 5.170833 4.624900 2.729025 4.190042 5.148769 3.090478 2.536831 1.777784 0.000000 2.163054 6.188611 3.953989 5.147217 2.945661 5.770938 7.274086 1.119986 2.666576 7.042177 6.545963 5.532298 8.487174 2.190661 4.181114 7.844952 8.743607 3.725169 4.460173 2.738078 3.761780 0.000000 2.109229 5.256626 2.783335 4.043914 2.516560 4.623800 6.331768 1.105900 3.395176 6.001345 5.775935 4.307222 7.637100 2.162304 4.622364 7.152579 7.996042 2.195568 3.284956 2.546544 3.594735 1.780095 0.000000 2.164933 5.642154 4.207950 5.165993 2.687718 6.120465 6.794432 2.934059 1.119952 7.033442 5.534699 6.501000 7.677665 3.894996 2.190304 6.572832 7.590329 4.682068 4.505614 2.818065 2.599842 2.715514 3.774949 0.000000 2.105949 6.484711 4.611015 5.897135 3.396920 6.964825 7.792489 2.530644 1.105306 8.031240 6.270796 7.235084 8.729734 2.739514 2.161170 7.386704 8.563426 4.878958 4.607598 3.835195 3.596661 2.619952 3.606979 1.781125 0.000000 7.047538 3.344531 4.805436 3.362024 5.625417 2.252475 2.227532 7.539900 8.046886 1.088817 4.619862 2.989723 3.055260 8.837474 8.351698 5.046512 4.410800 5.047257 5.475216 5.375942 5.677757 7.868796 6.837955 7.957884 9.014826 0.000000 3.924535 2.123357 2.772530 2.782297 3.135775 4.114926 3.436564 5.235464 4.439166 4.409683 1.092237 5.377036 3.927038 6.104554 3.861814 2.185829 3.466489 3.819957 2.311001 4.010005 2.555980 5.948150 5.242316 4.879262 5.399858 5.467663 0.000000 4.758318 4.177053 3.278598 2.952953 3.714900 2.180017 4.382634 4.591733 5.943040 3.351514 5.414205 1.106895 5.769511 5.886307 6.872429 6.552947 6.714047 2.862883 4.324789 3.069123 4.423596 4.724620 3.724579 5.840687 6.634670 3.754226 5.608807 0.000000 6.295845 4.419246 4.333435 3.489846 5.128639 2.163052 4.102950 6.247637 7.515079 2.750879 5.800077 1.103314 5.372537 7.460626 8.267991 6.724418 6.551481 3.989128 5.231956 4.633984 5.676279 6.479319 5.324589 7.450954 8.272735 2.688929 6.255549 1.782188 0.000000 5.269287 4.172249 3.293623 2.948071 4.355272 2.178446 4.377342 5.104388 6.654909 3.348563 5.405410 1.107023 5.760929 6.107622 7.427556 6.541100 6.703022 2.633346 4.050090 4.126859 5.112270 5.562138 4.090360 6.828257 7.300114 3.751186 5.598171 1.781734 1.781856 0.000000 7.976636 3.446931 5.906371 4.487802 6.578279 4.262513 2.168836 8.921981 8.653615 2.945012 3.930220 5.567493 1.094394 10.164011 8.428301 3.455596 2.175557 6.590197 6.184575 6.662164 6.143791 9.348416 8.488321 8.606979 9.728130 2.979181 5.020918 6.236803 5.576231 6.228450 0.000000 2.780057 6.542934 4.103394 5.590842 3.959104 6.504165 7.841928 2.181575 3.621378 7.806372 6.621700 6.423630 8.998603 1.103821 4.446927 7.933045 9.048349 3.720158 3.876798 4.530983 4.757257 3.106852 2.503667 4.508380 3.311658 8.751342 5.775480 6.064789 7.484164 5.980122 9.971043 0.000000 2.831176 7.341029 4.997225 6.466642 4.272613 7.405244 8.655537 2.206963 2.946746 8.673917 7.320901 7.348185 9.762572 1.105356 3.970932 8.579279 9.739540 4.812097 4.922825 4.681841 4.908479 2.577824 3.100294 3.682349 2.168089 9.623871 6.432523 6.775645 8.394943 7.109902 10.748546 1.785399 0.000000 3.477515 7.544915 5.020774 6.424092 4.612187 7.088565 8.728304 2.189113 4.148566 8.471551 7.825701 6.687372 9.983566 1.106263 5.371749 9.176962 10.190249 4.458372 5.143437 4.783084 5.524709 2.510503 2.500612 4.709114 3.634848 9.315975 7.077420 6.088669 7.657291 6.294320 10.888527 1.797084 1.784282 0.000000 2.772578 5.588477 4.337928 5.461280 3.585119 6.807148 6.993324 3.980146 2.181238 7.622006 4.894541 7.518655 7.657120 4.156020 1.103987 5.797222 7.156822 4.974622 3.828151 4.520473 3.303051 4.572543 4.745428 3.106556 2.504629 8.695661 3.856177 7.252532 8.583355 7.558719 8.734592 4.043760 3.806663 5.252794 0.000000 2.836989 4.554744 3.904820 4.652739 2.930797 5.940216 5.835391 4.283197 2.207217 6.552345 3.854745 6.829257 6.395207 5.026717 1.105631 4.655044 5.906811 4.792192 3.688482 3.719183 2.161049 4.671716 4.907299 2.572468 3.099439 7.587466 3.023746 6.556709 7.808858 7.118845 7.432610 5.093097 4.864174 6.084958 1.788530 0.000000 3.475743 6.308327 5.314991 6.265492 4.141104 7.510613 7.588086 4.621335 2.188786 8.228078 5.630478 8.223810 8.157183 5.016577 1.106170 6.373796 7.635703 6.018583 5.095884 4.778622 3.624378 4.809588 5.526100 2.513270 2.496108 9.248652 4.755992 7.797169 9.226974 8.462515 9.180536 5.254492 4.475123 6.026982 1.796879 1.782655 0.000000 6.310066 3.391236 5.155129 4.657882 5.457208 5.654396 3.925717 7.685889 6.526444 5.301376 2.139457 7.123816 3.444831 8.561725 5.605208 1.093504 2.206872 6.192191 4.761023 6.159819 4.641341 8.309317 7.720412 6.801601 7.507007 6.138641 2.512406 7.505739 7.773610 7.491939 4.367043 8.223423 8.788014 9.562489 5.647275 4.594946 6.187329 0.000000 8.017059 3.908690 6.356572 5.294901 6.837814 5.716539 3.444555 9.249770 8.399287 4.767027 3.437595 7.204682 2.168209 10.334582 7.734899 2.197874 1.094089 7.281658 6.275494 7.233595 6.113187 9.769228 9.069052 8.469225 9.461721 5.208145 4.369789 7.758986 7.514930 7.747094 2.519626 10.056833 10.715454 11.233296 7.936542 6.666891 8.335542 2.539931 0.000000 C15H22N2 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 0 208.17389999999995 AuxInfo=1/0/N:14,15,12,8,9,17,16,13,3,11,5,10,6,7,4,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3/rA:39NNCC3CC3C3CCC3C3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s4;s2;s1;s1;s6s7;s2;s6;s7;s8;s9;s11;s13s16;s3;s3;s5;s5;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7200001 0.2580637 0.1997056 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= 10731 NPrTT= 53724 LenC2= 9688 LenP2D= 31165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.03D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 211 211 211 211 211 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -692.967775326799 -693.097732242090 -0.129956915291 -693.255459262390 -0.157727020300 -693.276539020675 -0.021079758285 -693.320706131591 -0.044167110916 -693.322079313695 -0.001373182104 -693.322251004435 -0.000171690741 -693.322280024619 -0.000029020184 -693.322267443451 0.000012581168 -693.322267396514 0.000000046937 -693.322267755754 -0.000000359240 -693.322267895647 -0.000000139893 -693.322267921524 -0.000000025877 -693.322267921923 -0.000000000399 -693.322267922038 -0.000000000115 -693.322267922032 0.000000000006 -693.322267922033 -0.000000000001 -693.322267922 17 6.896643249810e+02 -3.971272518710e+03 1.407218856228e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606968. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.51D-15 1.00D-09 XBig12= 4.76D+02 1.07D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.51D-15 1.00D-09 XBig12= 1.20D+02 1.73D+00. 117 vectors produced by pass 2 Test12= 9.51D-15 1.00D-09 XBig12= 5.84D-01 7.88D-02. 117 vectors produced by pass 3 Test12= 9.51D-15 1.00D-09 XBig12= 1.36D-04 7.43D-04. 55 vectors produced by pass 4 Test12= 9.51D-15 1.00D-09 XBig12= 2.05D-08 1.29D-05. 4 vectors produced by pass 5 Test12= 9.51D-15 1.00D-09 XBig12= 1.64D-12 9.56D-08. 2 vectors produced by pass 6 Test12= 9.51D-15 1.00D-09 XBig12= 5.71D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 529 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.297 23.051 213.733 10.737 -9.718 111.402 367.472 57.579 431.634 30.165 -33.361 189.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2879S 2017-05-16T07:45:32.000+02:00 -14.05743 -13.98236 -9.93780 -9.92885 -9.91698 -9.91648 -9.91629 -9.91590 -9.90558 -9.90442 -9.90057 -9.89913 -9.89729 -9.88788 -9.88155 -9.88056 -9.87730 -0.90993 -0.83098 -0.75899 -0.72779 -0.70239 -0.68383 -0.67760 -0.64901 -0.62479 -0.61601 -0.57183 -0.55698 -0.55039 -0.52350 -0.50515 -0.50136 -0.45154 -0.42965 -0.42705 -0.42454 -0.41505 -0.40454 -0.39595 -0.38821 -0.38202 -0.37971 -0.36500 -0.35749 -0.35593 -0.34143 -0.33751 -0.33265 -0.32982 -0.32437 -0.31215 -0.31204 -0.30927 -0.30513 -0.29893 -0.28597 -0.28374 -0.27312 -0.25777 -0.19232 -0.15936 -0.15359 -0.04948 -0.01531 0.04109 0.06863 0.07716 0.08409 0.09230 0.09679 0.10168 0.10988 0.11661 0.11768 0.12226 0.12408 0.12848 0.13258 0.14422 0.14859 0.15038 0.15661 0.15776 0.16335 0.16939 0.18047 0.18366 0.18550 0.18760 0.18850 0.19173 0.19365 0.19793 0.20625 0.21110 0.21566 0.22861 0.23240 0.23605 0.24874 0.25659 0.25697 0.26052 0.27041 0.27280 0.28278 0.29165 0.29691 0.30068 0.30980 0.31894 0.32754 0.33005 0.33324 0.34213 0.34760 0.35509 0.35816 0.37306 0.37698 0.38015 0.38632 0.38790 0.39376 0.40078 0.40476 0.40910 0.42272 0.43018 0.44175 0.44193 0.45144 0.46416 0.46950 0.47828 0.48063 0.49694 0.51407 0.52277 0.53240 0.55130 0.57662 0.59771 0.60690 0.61804 0.63543 0.63824 0.65943 0.69000 0.69901 0.71496 0.73083 0.77820 0.80889 0.82127 0.85601 0.86048 0.89169 0.89967 0.91127 0.92098 0.93091 0.93893 0.96411 0.96946 0.97987 0.98581 1.00336 1.02941 1.04571 1.05452 1.06029 1.06337 1.07875 1.08597 1.08718 1.10168 1.11122 1.12028 1.12647 1.14909 1.15702 1.17327 1.19332 1.21471 1.24289 1.26622 1.29166 1.31536 1.35756 1.38652 1.39154 1.43097 1.46952 1.50423 1.53815 22.33405 22.45509 22.49118 22.51642 22.55708 22.56104 22.60239 22.63521 22.64572 22.64992 22.65471 22.67900 22.69886 22.74901 22.79747 31.51162 31.55390 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 N N 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 -0.103243 -0.282584 -0.542251 0.279999 -0.369549 0.213604 0.454423 -0.315867 -0.323554 -0.564073 -0.221802 -0.832841 -0.402507 -0.675610 -0.674811 -0.245681 -0.221614 0.217941 0.226972 0.206794 0.216378 0.189648 0.203474 0.189413 0.203520 0.260515 0.246608 0.225901 0.233659 0.229205 0.240638 0.227755 0.208001 0.205700 0.226997 0.208169 0.208361 0.221615 0.230695 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 N N C C C C C C C C C C C C C C C -0.103243 -0.282584 -0.097338 0.279999 0.053623 0.213604 0.454423 0.077255 0.069378 -0.303558 0.024806 -0.144075 -0.161868 -0.034154 -0.031284 -0.024066 0.009081 0.00000 5.64809137e-01 -4.88358256e-02 -2.09776657e-01 2.20296744e+02 2.30512620e+01 2.13733305e+02 1.07373724e+01 -9.71832985e+00 1.11401902e+02 -5.2870 -0.0002 0.0004 0.0004 4.9509 8.5992 19.8591 28.8647 54.6910 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8165 28.6796 54.6489 68.7529 78.5806 83.7681 85.6134 130.0919 165.3262 169.7957 212.1290 231.8643 254.4713 269.3078 281.9485 293.2058 305.5332 350.9894 402.1824 434.5422 442.9442 476.4744 493.0565 509.7678 572.0974 585.2323 647.9751 655.8625 713.8651 719.0214 733.4832 752.3380 778.3902 785.9280 795.4615 801.7319 826.0236 839.9765 904.1097 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