Gaussian 09 GINC-KIMIK2063 CBGUSER 000227901 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:10,11,4,5,17,15,16,7,13,14,9,8,12,3,6,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,13.3,15.3,16.1/rA:39OO1CCCC3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;;s1s7;s7;s4;s5;s9;s12;s12;s13;s14;s15s16;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30134.inp" -scrdir="/scratch/" chk=000227901.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 000227901 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 5 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 6 8 6 4 5 6 18 10 19 20 11 21 22 8 9 23 24 25 26 12 27 28 29 30 31 32 33 34 13 14 15 35 16 36 17 37 17 38 39 1.378 1.4654 1.2084 1.5404 1.5404 1.5179 1.1214 1.5249 1.1083 1.1103 1.5249 1.1103 1.1083 1.5244 1.5342 1.1094 1.1094 1.1029 1.1029 1.5054 1.1096 1.1096 1.0973 1.0965 1.0964 1.0973 1.0965 1.0964 1.4033 1.4033 1.3973 1.0879 1.3973 1.0879 1.3985 1.0888 1.3985 1.0888 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 5 5 6 3 3 3 10 10 19 3 3 3 11 11 21 1 1 2 8 8 8 9 9 23 1 1 1 7 7 25 7 7 7 12 12 27 4 4 4 29 29 30 5 5 5 32 32 33 9 9 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 5 6 18 6 18 18 10 19 20 19 20 20 11 21 22 21 22 22 2 3 3 9 23 24 23 24 24 7 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 14 14 15 35 35 16 36 36 17 37 37 17 38 38 16 39 39 117.1926 111.5261 108.8783 109.2976 108.8774 109.2974 108.9227 112.1561 109.1435 109.7483 109.7213 109.9793 105.8959 112.1559 109.7481 109.1436 109.9793 109.7215 105.8959 121.2447 108.5917 130.1635 110.908 109.8905 109.8886 110.5024 110.5019 104.9915 103.5026 107.9165 107.9306 113.7068 113.7069 109.6026 110.4729 110.1665 110.1658 110.3602 110.3586 105.1982 111.8143 111.0758 111.8992 107.1532 107.2087 107.4317 111.8142 111.0758 111.8992 107.1537 107.2082 107.4317 120.2131 120.214 119.572 120.0916 120.0491 119.8592 120.0915 120.0496 119.8588 120.2392 119.8255 119.9354 120.2393 119.8253 119.9354 119.766 120.1169 120.1171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 6 5 5 5 6 6 6 18 18 18 4 4 4 6 6 6 18 18 18 4 4 5 5 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 7 7 27 27 28 28 9 9 14 14 9 9 13 13 12 12 35 35 12 12 36 36 13 13 37 37 14 14 38 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 3 7 25 26 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 1 2 1 2 1 2 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 25 26 1 25 26 1 25 26 12 27 28 12 27 28 12 27 28 13 14 13 14 13 14 15 35 15 35 16 36 16 36 17 37 17 37 17 38 17 38 16 39 16 39 15 39 15 39 0.0044 -179.9969 -179.8763 59.3136 -59.0593 171.7537 49.9488 -65.6877 -68.0837 170.1114 54.4749 50.789 -71.0158 173.3476 -171.7548 65.6869 -49.9497 68.0821 -54.4762 -170.1128 -50.79 -173.3483 71.0151 119.1124 -60.8891 -119.1012 60.8974 0.0052 -179.9962 61.1086 -179.2413 -59.1798 -177.4174 -57.7672 62.2943 -61.319 58.3312 178.3927 -61.117 179.2322 59.1706 61.3102 -58.3406 -178.4022 177.4088 57.758 -62.3036 -179.9529 -63.1466 63.2238 57.5717 174.378 -59.2516 -57.4793 59.327 -174.3026 -179.9621 -57.7707 57.849 -57.8428 64.3486 179.9683 57.9213 -179.8873 -64.2676 -89.7978 89.8596 148.1247 -32.2179 32.2778 -148.0649 179.871 -0.0527 0.2115 -179.7123 -179.8711 0.0525 -0.2116 179.712 -0.0721 179.9293 179.8518 -0.1468 0.0723 -179.9291 -179.8514 0.1472 -0.0683 179.9417 179.9303 -0.0597 0.0682 -179.9418 -179.9304 0.0596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 234 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= 9178 LenP2D= 28988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.06D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00233 0.00314 0.00340 0.00436 0.00443 0.00529 0.00690 0.00826 0.01497 0.01982 0.02042 0.02080 0.02085 0.02104 0.02109 0.02113 0.02116 0.02118 0.03403 0.03429 0.03685 0.04022 0.04063 0.04146 0.04379 0.04580 0.04806 0.04845 0.05305 0.05387 0.05497 0.05517 0.05572 0.05573 0.05667 0.05798 0.07977 0.08413 0.08512 0.09224 0.11104 0.12024 0.12339 0.12370 0.12790 0.13535 0.15273 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16040 0.16768 0.17082 0.20151 0.21689 0.21941 0.21997 0.22000 0.22002 0.22718 0.23169 0.23681 0.24973 0.25255 0.26266 0.28341 0.28502 0.28707 0.29881 0.29896 0.30472 0.31033 0.31599 0.32173 0.32569 0.32577 0.32644 0.32646 0.32661 0.32773 0.32784 0.32789 0.33365 0.33402 0.33981 0.34021 0.34076 0.34077 0.34082 0.34563 0.34953 0.34985 0.35053 0.35077 0.35432 0.36598 0.41624 0.41626 0.44612 0.45266 0.45910 0.45924 0.48585 0.82753 RFO step: Lambda=-7.15326186D-07. 1 2 3 0.00246126 0.00000251 0.00000000 0.00000153 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 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 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 2.64530 2.82290 2.37104 2.94049 2.94042 2.87968 2.09096 2.91628 2.09344 2.09231 2.91627 2.09231 2.09343 2.88861 2.93922 2.08971 2.08972 2.09074 2.09071 2.87636 2.09363 2.09369 2.08924 2.08828 2.08975 2.08925 2.08827 2.08976 2.68111 2.68108 2.67054 2.07398 2.67060 2.07397 2.67239 2.07114 2.67236 2.07114 2.07066 2.02414 1.93699 1.91333 1.90920 1.91359 1.90926 1.88057 1.98786 1.87890 1.89178 1.91386 1.91878 1.86854 1.98773 1.89178 1.87901 1.91882 1.91386 1.86854 2.13917 1.95108 2.19293 1.94052 1.91327 1.91299 1.91497 1.91476 1.86582 1.86959 1.89486 1.89507 1.95988 1.96010 1.88257 1.95693 1.90067 1.90026 1.91953 1.91931 1.86467 1.94327 1.93412 1.94171 1.87704 1.88083 1.88420 1.94324 1.93418 1.94169 1.87704 1.88086 1.88415 2.10797 2.10839 2.06639 2.11057 2.08327 2.08933 2.11051 2.08333 2.08933 2.09649 2.09256 2.09412 2.09654 2.09254 2.09410 2.08587 2.09866 2.09865 0.00177 -3.14114 3.14014 1.01993 -1.02245 3.07355 0.94758 -1.06798 -1.09323 3.06399 1.04843 0.96528 -1.16069 3.10694 -3.07262 1.06894 -0.94667 1.09431 -1.04731 -3.06293 -0.96439 -3.10601 1.16156 2.07529 -1.06767 -2.07745 1.06278 -0.00097 3.13926 1.09190 -3.10286 -1.00643 -3.08477 -0.99634 1.10008 -1.03491 1.05352 -3.13324 -1.09110 3.10363 1.00723 1.03564 -1.05281 3.13398 3.08552 0.99706 -1.09933 -3.13983 -1.06109 1.06423 1.02295 3.10169 -1.05618 -1.01988 1.05886 -3.09900 3.14025 -1.01462 1.01249 -1.02352 1.10480 3.13191 1.02133 -3.13354 -1.10643 -1.55074 1.55897 2.61494 -0.55854 0.56610 -2.60738 3.10955 -0.03871 -0.00092 3.13401 -3.10958 0.03876 0.00088 -3.13397 -0.00001 3.13681 -3.13492 0.00191 0.00008 -3.13677 3.13491 -0.00195 0.00099 3.13837 -3.13583 0.00155 -0.00102 -3.13840 3.13583 -0.00155 -0.00015 0.00000 -0.00036 -0.00001 -0.00003 0.00026 -0.00008 -0.00001 0.00000 0.00004 -0.00001 0.00004 0.00000 0.00001 -0.00007 0.00003 0.00003 0.00001 0.00002 0.00003 0.00002 0.00002 0.00005 0.00006 0.00007 0.00004 0.00006 0.00007 0.00005 0.00005 0.00008 0.00002 0.00009 0.00002 0.00008 0.00003 0.00007 0.00003 0.00003 0.00003 0.00005 0.00000 -0.00002 -0.00004 -0.00001 0.00002 -0.00007 0.00004 0.00003 0.00002 0.00002 -0.00003 -0.00006 0.00003 0.00003 0.00002 0.00002 -0.00003 0.00002 -0.00004 0.00002 0.00015 -0.00006 -0.00006 -0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00003 0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00005 0.00002 -0.00002 0.00006 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00002 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00039 -0.00034 -0.00049 -0.00009 -0.00009 0.00041 -0.00017 -0.00003 0.00002 0.00008 -0.00003 0.00008 0.00002 0.00006 -0.00034 0.00009 0.00009 0.00006 0.00006 0.00016 0.00006 0.00005 0.00011 0.00009 0.00010 0.00011 0.00009 0.00010 0.00010 0.00010 0.00016 0.00003 0.00015 0.00003 0.00013 0.00006 0.00013 0.00006 0.00005 0.00009 0.00050 -0.00021 0.00010 -0.00025 0.00011 -0.00028 -0.00029 0.00031 0.00020 0.00019 -0.00007 -0.00033 -0.00027 0.00020 0.00028 -0.00007 0.00018 -0.00033 0.00042 -0.00065 0.00022 0.00048 -0.00022 -0.00021 0.00012 0.00013 -0.00033 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-0.00028 -0.00035 -0.00016 -0.00023 -0.00003 -0.00007 -0.00010 -0.00014 0.00004 0.00007 0.00010 0.00014 -0.00009 -0.00012 -0.00006 -0.00009 0.00009 0.00012 0.00006 0.00009 -0.00064 0.00023 -0.00011 -0.00001 -0.00005 0.00056 -0.00007 -0.00003 -0.00002 0.00006 -0.00003 0.00006 -0.00002 -0.00001 0.00001 0.00004 0.00004 -0.00002 -0.00002 -0.00007 0.00002 0.00002 0.00002 0.00007 0.00009 0.00001 0.00007 0.00009 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 0.00002 0.00012 -0.00007 0.00009 -0.00019 0.00009 -0.00018 0.00028 -0.00004 0.00004 0.00003 -0.00004 0.00011 -0.00011 -0.00007 0.00001 0.00006 0.00010 -0.00001 -0.00010 -0.00035 0.00031 0.00004 0.00046 -0.00012 -0.00016 -0.00002 -0.00002 -0.00017 0.00004 -0.00001 -0.00003 -0.00007 -0.00009 0.00016 -0.00003 0.00010 0.00004 -0.00002 -0.00002 -0.00008 -0.00011 0.00012 0.00017 -0.00009 -0.00003 -0.00009 -0.00012 0.00012 0.00018 -0.00007 -0.00002 -0.00009 -0.00007 -0.00001 0.00008 -0.00005 0.00003 0.00002 -0.00005 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00006 0.00010 -0.00024 -0.00017 -0.00034 -0.00160 -0.00156 -0.00147 -0.00148 -0.00143 -0.00134 -0.00120 -0.00116 -0.00106 0.00152 0.00143 0.00151 0.00139 0.00130 0.00138 0.00111 0.00102 0.00110 -0.00008 0.00008 -0.00005 0.00011 -0.00006 0.00010 0.00185 0.00175 0.00183 0.00185 0.00175 0.00184 0.00176 0.00166 0.00174 -0.00165 -0.00156 -0.00164 -0.00161 -0.00152 -0.00160 -0.00168 -0.00159 -0.00167 0.00023 0.00021 0.00030 0.00003 0.00001 0.00010 0.00041 0.00038 0.00047 0.00005 0.00008 0.00006 0.00019 0.00022 0.00020 -0.00004 -0.00001 -0.00003 0.00118 0.00119 0.00109 0.00109 0.00121 0.00121 -0.00009 0.00008 -0.00009 0.00007 0.00009 -0.00009 0.00009 -0.00008 0.00008 0.00007 -0.00008 -0.00009 -0.00009 -0.00007 0.00009 0.00010 -0.00007 -0.00010 -0.00006 -0.00010 0.00007 0.00011 0.00006 0.00009 -0.00025 -0.00011 -0.00060 -0.00010 -0.00014 0.00096 -0.00024 -0.00006 0.00000 0.00014 -0.00006 0.00014 0.00000 0.00005 -0.00034 0.00012 0.00012 0.00004 0.00004 0.00009 0.00007 0.00008 0.00013 0.00017 0.00019 0.00012 0.00017 0.00018 0.00009 0.00008 0.00016 0.00004 0.00018 0.00004 0.00015 0.00009 0.00014 0.00009 0.00007 0.00020 0.00043 -0.00012 -0.00009 -0.00016 -0.00007 0.00000 -0.00033 0.00035 0.00023 0.00015 0.00004 -0.00045 -0.00033 0.00021 0.00034 0.00003 0.00018 -0.00043 0.00007 -0.00034 0.00027 0.00094 -0.00034 -0.00037 0.00010 0.00011 -0.00050 -0.00015 0.00011 0.00008 -0.00021 -0.00023 0.00041 0.00004 0.00020 0.00016 -0.00003 -0.00003 -0.00035 0.00005 0.00028 0.00015 -0.00015 -0.00020 -0.00016 0.00004 0.00027 0.00016 -0.00013 -0.00020 -0.00016 -0.00010 -0.00005 0.00016 -0.00009 0.00006 0.00004 -0.00010 0.00006 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00089 0.00080 -0.00013 0.00014 -0.00045 -0.00272 -0.00295 -0.00272 -0.00273 -0.00295 -0.00273 -0.00285 -0.00308 -0.00286 0.00266 0.00269 0.00291 0.00264 0.00267 0.00289 0.00278 0.00281 0.00303 -0.00094 0.00082 -0.00059 0.00117 -0.00077 0.00099 0.00054 0.00058 0.00066 0.00088 0.00091 0.00100 0.00045 0.00048 0.00057 -0.00039 -0.00043 -0.00051 -0.00033 -0.00037 -0.00045 -0.00073 -0.00077 -0.00085 0.00018 0.00010 0.00032 -0.00033 -0.00042 -0.00020 0.00069 0.00060 0.00082 0.00011 0.00023 0.00001 0.00036 0.00049 0.00027 -0.00012 0.00001 -0.00021 0.00099 0.00112 0.00073 0.00086 0.00120 0.00133 0.00019 0.00042 0.00007 0.00030 -0.00019 -0.00043 -0.00007 -0.00031 0.00005 0.00000 -0.00019 -0.00023 -0.00005 0.00000 0.00020 0.00024 -0.00017 -0.00023 -0.00012 -0.00018 0.00017 0.00023 0.00012 0.00018 2.64506 2.82279 2.37044 2.94039 2.94028 2.88065 2.09072 2.91622 2.09344 2.09245 2.91621 2.09245 2.09343 2.88867 2.93889 2.08984 2.08984 2.09077 2.09075 2.87645 2.09370 2.09377 2.08937 2.08845 2.08994 2.08937 2.08844 2.08995 2.68120 2.68116 2.67070 2.07402 2.67078 2.07401 2.67253 2.07123 2.67250 2.07123 2.07073 2.02435 1.93741 1.91321 1.90911 1.91343 1.90920 1.88057 1.98752 1.87925 1.89201 1.91401 1.91883 1.86809 1.98740 1.89200 1.87935 1.91885 1.91403 1.86811 2.13925 1.95074 2.19320 1.94146 1.91293 1.91262 1.91508 1.91487 1.86532 1.86944 1.89497 1.89515 1.95967 1.95987 1.88299 1.95697 1.90087 1.90042 1.91950 1.91928 1.86432 1.94332 1.93440 1.94186 1.87689 1.88063 1.88404 1.94328 1.93445 1.94185 1.87691 1.88066 1.88399 2.10787 2.10834 2.06655 2.11048 2.08333 2.08936 2.11041 2.08338 2.08937 2.09649 2.09259 2.09410 2.09654 2.09256 2.09408 2.08590 2.09865 2.09863 0.00088 -3.14034 3.14001 1.02008 -1.02290 3.07083 0.94464 -1.07070 -1.09596 3.06104 1.04570 0.96243 -1.16376 3.10409 -3.06997 1.07163 -0.94376 1.09694 -1.04464 -3.06003 -0.96162 -3.10320 1.16459 2.07435 -1.06685 -2.07804 1.06394 -0.00173 3.14025 1.09244 -3.10228 -1.00577 -3.08390 -0.99543 1.10108 -1.03446 1.05400 -3.13267 -1.09149 3.10320 1.00672 1.03531 -1.05318 3.13353 3.08479 0.99629 -1.10019 -3.13965 -1.06099 1.06455 1.02261 3.10127 -1.05638 -1.01919 1.05947 -3.09818 3.14035 -1.01439 1.01250 -1.02316 1.10529 3.13218 1.02121 -3.13353 -1.10664 -1.54974 1.56009 2.61567 -0.55768 0.56730 -2.60605 3.10974 -0.03829 -0.00084 3.13432 -3.10977 0.03833 0.00081 -3.13428 0.00004 3.13681 -3.13510 0.00168 0.00004 -3.13677 3.13510 -0.00170 0.00082 3.13814 -3.13595 0.00137 -0.00086 -3.13817 3.13595 -0.00137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000359 0.000043 0.008722 0.002462 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.781876e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 6 8 6 4 5 6 18 10 19 20 11 21 22 8 9 23 24 25 26 12 27 28 29 30 31 32 33 34 13 14 15 35 16 36 17 37 17 38 39 1.3998 1.4938 1.2547 1.556 1.556 1.5239 1.1065 1.5432 1.1078 1.1072 1.5432 1.1072 1.1078 1.5286 1.5554 1.1058 1.1058 1.1064 1.1064 1.5221 1.1079 1.1079 1.1056 1.1051 1.1058 1.1056 1.1051 1.1059 1.4188 1.4188 1.4132 1.0975 1.4132 1.0975 1.4142 1.096 1.4142 1.096 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 4 4 4 5 5 6 3 3 3 10 10 19 3 3 3 11 11 21 1 1 2 8 8 8 9 9 23 1 1 1 7 7 25 7 7 7 12 12 27 4 4 4 29 29 30 5 5 5 32 32 33 9 9 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 5 6 18 6 18 18 10 19 20 19 20 20 11 21 22 21 22 22 2 3 3 9 23 24 23 24 24 7 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 14 14 15 35 35 16 36 36 17 37 37 17 38 38 16 39 39 115.9749 110.9811 109.6259 109.3891 109.6408 109.3928 107.7489 113.8957 107.6531 108.3911 109.6562 109.9382 107.0595 113.8883 108.3912 107.6594 109.9403 109.6559 107.0593 122.5656 111.7887 125.6457 111.1837 109.6225 109.6064 109.7199 109.7077 106.9038 107.1198 108.5674 108.5795 112.293 112.3055 107.8635 112.1238 108.9002 108.8769 109.9812 109.9685 106.8377 111.3413 110.8169 111.2518 107.5463 107.7634 107.9565 111.3393 110.8205 111.2507 107.5466 107.7654 107.9539 120.7781 120.8018 118.3957 120.9267 119.3626 119.7096 120.9232 119.3659 119.7099 120.1201 119.895 119.9844 120.123 119.8936 119.9829 119.5113 120.2446 120.2437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 6 5 5 5 6 6 6 18 18 18 4 4 4 6 6 6 18 18 18 4 4 5 5 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 7 7 27 27 28 28 9 9 14 14 9 9 13 13 12 12 35 35 12 12 36 36 13 13 37 37 14 14 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 3 7 25 26 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 1 2 1 2 1 2 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 25 26 1 25 26 1 25 26 12 27 28 12 27 28 12 27 28 13 14 13 14 13 14 15 35 15 35 16 36 16 36 17 37 17 37 17 38 17 38 16 39 16 39 15 39 15 0.1012 -179.9742 179.917 58.4377 -58.5819 176.1014 54.2925 -61.1905 -62.6373 175.5537 60.0708 55.3066 -66.5024 178.0146 -176.0484 61.2459 -54.2402 62.6991 -60.0067 -175.4927 -55.2557 -177.9615 66.5525 118.9054 -61.1729 -119.029 60.8928 -0.0554 179.8664 62.561 -177.7807 -57.6644 -176.7445 -57.0862 63.0302 -59.2959 60.3624 -179.5213 -62.5155 177.8249 57.7102 59.3379 -60.3218 179.5636 176.7872 57.1275 -62.9871 -179.899 -60.796 60.9759 58.6105 177.7135 -60.5147 -58.4346 60.6684 -177.5598 179.923 -58.1333 58.0115 -58.6434 63.3003 179.4451 58.5178 -179.5385 -63.3937 -88.8506 89.3225 149.825 -32.0018 32.4351 -149.3917 178.1638 -2.218 -0.0524 179.5657 -178.1655 2.221 0.0503 -179.5632 -0.0006 179.7261 -179.6174 0.1093 0.0049 -179.7238 179.617 -0.1116 0.0565 179.8151 -179.6699 0.0887 -0.0587 -179.8172 179.6698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 1.13238 0.85925 0.95171 0.88500 1.00337 1.24966 1.18159 0.14356 0.46282 0.38232 1.13244 0.85922 0.97314 0.82950 1.29872 1.02468 1.09229 0.43480 0.37109 0.19385 1.17429 0.81404 0.72608 0.58292 0.88365 0.88101 0.87552 0.04867 -0.00513 0.11076 1.17428 0.81423 0.72367 0.63082 0.88113 0.85193 0.93029 0.14751 0.05474 0.20318 1.17428 0.81423 0.72367 0.63081 0.88125 0.85170 0.93039 0.14742 0.05465 0.20336 1.17458 0.81382 0.80684 0.25399 0.83257 0.72335 0.91273 0.05714 0.17824 0.06186 1.17428 0.81417 0.72707 0.61440 0.84862 0.93565 0.88445 0.04406 0.22173 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2.474859 0.000000 3.502033 3.076081 1.556042 0.000000 3.503227 3.074280 1.556004 2.564428 0.000000 1.399835 1.254698 1.523863 2.517198 2.517398 0.000000 2.431543 4.240116 4.839547 5.830416 5.833133 3.732582 0.000000 1.493812 2.744341 3.803819 4.751657 4.753039 2.454122 1.528588 0.000000 3.832105 5.209138 6.250194 7.180121 7.183676 4.988447 1.555371 2.544413 0.000000 3.621429 3.664269 2.597741 1.543231 3.961077 3.072711 5.577421 4.698778 6.863642 0.000000 3.623964 3.661994 2.597596 3.960980 1.543226 3.073458 5.583391 4.702062 6.871547 5.189538 0.000000 4.984727 6.633099 7.386508 8.337554 8.342318 6.266406 2.553268 3.902147 1.522104 7.916918 7.927291 0.000000 5.715213 7.418839 8.051241 8.820582 9.173119 7.005602 3.394458 4.737691 2.557319 8.163527 8.915312 1.418784 0.000000 5.722373 7.424574 8.060523 9.177492 8.835698 7.013150 3.399018 4.742051 2.557604 8.913190 8.184640 1.418766 2.437287 0.000000 6.934176 8.759917 9.222854 10.014723 10.328634 8.270419 4.628562 6.055330 3.859831 9.323272 9.992371 2.463933 1.413189 2.820013 0.000000 6.940123 8.764814 9.231014 10.331266 10.029446 8.276861 4.631932 6.058771 3.860019 9.987876 9.344660 2.463900 2.819943 1.413219 2.443344 0.000000 7.477302 9.366438 9.764704 10.717619 10.723862 8.843400 5.142538 6.623581 4.373744 10.177552 10.190857 2.852016 2.450042 2.450092 1.414167 1.414153 0.000000 2.393444 3.319568 1.106490 2.188323 2.188338 2.138808 4.598974 3.886845 6.112471 2.810440 2.809938 7.070335 7.672147 7.681717 8.740324 8.748785 9.236623 0.000000 4.380549 4.074937 2.166560 1.107803 2.726371 3.460371 6.718364 5.727566 8.131447 2.181496 4.161127 9.222061 9.690882 10.000897 10.826777 11.105848 11.490897 2.535681 0.000000 3.968095 2.820331 2.175844 1.107204 2.794172 2.738996 6.278991 5.016500 7.502804 2.184673 4.253661 8.778112 9.311339 9.650447 10.575532 10.876061 11.302814 3.090359 1.781233 0.000000 3.968622 2.817807 2.175812 2.794626 1.107205 2.738714 6.280866 5.017141 7.505486 4.253781 2.184697 8.781940 9.645605 9.324979 10.872895 10.588815 11.308076 3.090355 3.063968 2.566953 0.000000 4.381720 4.073425 2.166606 2.726042 1.107797 3.460520 6.720961 5.728853 8.134728 4.161297 2.181482 9.226550 9.995377 9.706588 11.102076 10.842191 11.496947 2.536142 2.419636 3.062652 1.781227 0.000000 2.654831 4.641969 4.898603 6.088535 5.704935 3.983041 1.105829 2.166738 2.191518 6.015616 5.199368 2.793376 3.797548 3.182747 4.823361 4.354634 5.058038 4.516883 6.866840 6.621945 6.270088 6.549115 0.000000 2.653120 4.640710 4.895772 5.698858 6.088160 3.980835 1.105832 2.166534 2.191363 5.190200 6.018717 2.792204 3.175105 3.801402 4.348317 4.825792 5.056184 4.514417 6.542823 6.264829 6.620694 6.866156 1.776754 0.000000 2.123215 2.687971 4.121618 4.740547 5.202695 2.711014 2.200844 1.106370 2.829171 4.477941 5.418223 4.243354 4.864743 5.296858 6.251398 6.594096 7.004974 4.357901 5.799638 4.865743 5.316783 6.162219 3.105551 2.543170 0.000000 2.123360 2.688828 4.122721 5.203388 4.743115 2.712242 2.200987 1.106355 2.830791 5.416970 4.481626 4.245327 5.295802 4.870119 6.593794 6.256208 7.007242 4.358102 6.163006 5.318725 4.868179 5.802102 2.542611 3.105458 1.788581 0.000000 4.127831 5.196535 6.474142 7.512733 7.206006 5.138507 2.182427 2.763488 1.107902 7.394705 6.749261 2.167195 3.415252 2.705419 4.597804 4.096867 4.873786 6.445814 8.472883 7.734508 7.435877 8.217922 2.536507 3.097721 3.146365 2.593710 0.000000 4.125756 5.193911 6.470916 7.198918 7.512372 5.135552 2.182146 2.762158 1.107934 6.738295 7.398873 2.167057 2.706655 3.413916 4.097532 4.596665 4.873471 6.443248 8.211005 7.429260 7.732948 8.472059 3.097634 2.536617 2.590440 3.146919 1.779346 0.000000 3.194249 3.183090 2.892996 2.201293 4.337471 2.777847 4.910879 3.986412 6.060522 1.105580 5.430486 7.172438 7.399058 8.254820 8.620642 9.367246 9.534979 3.197481 3.109350 2.538935 4.519542 4.779911 5.512351 4.548373 3.576996 4.748048 6.602237 5.819273 0.000000 4.700127 4.490807 3.551545 2.194281 4.754481 4.076211 6.581876 5.696244 7.802056 1.105070 6.100970 8.848079 8.999192 9.902803 10.146571 10.957927 11.072910 3.817780 2.512733 2.537586 4.924255 4.806144 7.076604 6.141395 5.352470 6.408686 8.358114 7.580389 1.783295 0.000000 3.641007 4.309657 2.853958 2.200369 4.271295 3.454072 5.405359 4.802124 6.771715 1.105848 5.323673 7.654684 7.819378 8.604157 8.874106 9.574513 9.700750 2.617061 2.557821 3.111420 4.805895 4.380678 5.744192 4.866895 4.730177 5.632426 7.403241 6.743473 1.786396 1.788177 0.000000 3.196242 3.180435 2.892442 4.337346 2.201264 2.778264 4.916817 3.989601 6.068898 5.430046 1.105582 7.183273 8.258489 7.419514 9.373176 8.641230 9.548543 3.196136 4.779768 4.519949 2.539200 3.109336 4.556891 5.515570 4.749283 3.580685 5.830719 6.607151 5.446628 6.400275 5.625626 0.000000 4.702492 4.487674 3.551468 4.754496 2.194318 4.076610 6.588316 5.699385 7.810882 6.101090 1.105067 8.860135 9.906748 9.022641 10.964726 10.170976 11.089082 3.817626 4.806415 4.923914 2.537405 2.513031 6.151298 7.080151 6.409443 5.356070 7.592457 8.362845 6.400514 6.937301 6.281101 1.783297 0.000000 3.644807 4.308574 2.854120 4.271064 2.200355 3.455651 5.413074 4.806795 6.781349 5.323918 1.105855 7.667043 8.607975 7.843007 9.580799 8.898126 9.716276 2.616853 4.379773 4.805673 3.111435 2.557512 4.877802 5.749259 5.635545 4.734474 6.755514 7.409491 5.626871 6.280908 5.225878 1.786425 1.788151 0.000000 5.569008 7.138139 7.829920 8.424263 9.065548 6.776043 3.464764 4.610317 2.758603 7.626625 8.992555 2.178185 1.097504 3.433016 2.176916 3.917425 3.442171 7.510092 9.322209 8.878772 9.489315 9.873924 4.124344 3.047842 4.506240 5.299885 3.740959 2.503839 6.804113 8.377752 7.326082 8.372796 10.026293 8.749584 0.000000 5.582171 7.148831 7.846993 9.078087 8.447594 6.790019 3.472796 4.618375 2.759138 8.998311 7.655837 2.178200 3.433037 1.097500 3.917490 2.176942 3.442205 7.527578 9.888328 9.501976 8.900242 9.346724 3.060495 4.131915 5.303611 4.514569 2.501261 3.739013 8.376063 10.030534 8.753895 6.831953 8.409399 7.358029 4.341368 0.000000 7.636084 9.453695 9.855692 10.525856 11.048498 8.951115 5.434256 6.814270 4.733784 9.699575 10.812038 3.453340 2.177671 3.915994 1.096000 3.438025 2.179513 9.350453 11.321064 11.106416 11.602775 11.782104 5.714500 4.991557 6.899708 7.443795 5.547032 4.799326 8.997654 10.444910 9.211433 10.241172 11.815054 10.385421 2.503378 5.013466 0.000000 7.645703 9.461782 9.869287 11.056654 10.546834 8.961717 5.439376 6.819725 4.734071 10.812517 9.727408 3.453309 3.915927 2.177686 3.438020 1.096002 2.179487 9.364532 11.792113 11.611198 11.125659 11.343474 5.000370 5.719026 7.445556 6.906106 4.798183 5.545493 10.239428 11.813290 10.384338 9.023780 10.476421 9.242223 5.013403 2.503389 4.346003 0.000000 8.496353 10.434151 10.741267 11.689665 11.696282 9.874756 6.199706 7.694950 5.469471 11.119949 11.133965 3.947760 3.444032 3.444068 2.182096 2.182073 1.095747 10.160951 12.428150 12.311977 12.317614 12.434613 6.062451 6.060520 8.083085 8.085407 5.949640 5.949306 10.508540 11.999763 10.588020 10.522733 12.017001 10.604275 4.347839 4.347851 2.513829 2.513777 0.000000 0.9846388 0.1407435 0.1333937 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= 207 208 209 209 209 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 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= 9050 LenP2D= 28526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.14D-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= 205 205 205 205 205 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -733.866610697374 -733.939107209194 -0.072496511820 -734.160172118398 -0.221064909205 -733.235176269382 0.924995849016 -734.163099155660 -0.927922886278 -734.265880091721 -0.102780936061 -734.267027089144 -0.001146997423 -734.267229974723 -0.000202885579 -734.267247557393 -0.000017582671 -734.267238790460 0.000008766933 -734.267238558152 0.000000232308 -734.267239244642 -0.000000686490 -734.267239330633 -0.000000085992 -734.267239364748 -0.000000034115 -734.267239367238 -0.000000002490 -734.267239367327 -0.000000000089 -734.267239367324 0.000000000003 -734.267239367 17 7.311961676958e+02 -4.000142107834e+03 1.389271869414e+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= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 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. -2.52020304e-01 -1.82941771e-03 -5.50668604e-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 8 8 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 -0.006469991 -0.000057934 -0.016352340 0.026335979 0.000237083 0.064291334 0.007307628 -0.000035094 -0.004038493 0.007840053 0.001124388 0.000531255 0.007835379 -0.001155407 0.000542173 -0.016251450 -0.000230013 -0.059788082 0.001659746 0.000018669 0.000842814 -0.001630583 -0.000045384 -0.006258635 -0.001706708 0.000052295 0.007742962 -0.000144671 0.007009754 0.000434945 -0.000161409 -0.006995241 0.000496805 0.004993878 0.000076433 0.010632038 0.001192345 0.003183925 -0.000119738 0.001182606 -0.003194588 -0.000065804 -0.004233934 0.009679781 -0.003720339 -0.004253865 -0.009722167 -0.003565649 -0.008391386 -0.000029813 -0.005334475 0.004025729 0.000035121 0.009653016 -0.001058218 -0.001082050 -0.000771749 -0.001620906 -0.001362962 -0.000642446 -0.001620137 0.001364147 -0.000652019 -0.001062267 0.001080975 -0.000781749 0.000488048 -0.000038981 0.003364172 0.000480413 0.000077157 0.003371041 -0.003374885 0.000373974 0.003811511 -0.003367228 -0.000311294 0.003808953 0.001038117 -0.000728943 -0.002237988 0.001039602 0.000693593 -0.002236172 -0.003705395 0.000355887 0.004237990 0.003359269 0.005050364 0.000150069 -0.002599999 -0.001287884 -0.005628309 -0.003713114 -0.000310298 0.004239014 0.003336283 -0.005065082 0.000196295 -0.002594919 0.001242358 -0.005635272 0.002771887 0.004871216 0.002554999 0.002764538 -0.004838997 0.002629581 -0.002420640 0.004261012 -0.001432695 -0.002429271 -0.004277212 -0.001365909 -0.004840524 -0.000018791 -0.002903108 0.064291334 0.009463843 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -734.277316880849 -734.277399814230 -0.000082933380 -734.277398077691 0.000001736538 -734.277483663051 -0.000085585360 -734.277483857848 -0.000000194797 -734.277483331953 0.000000525895 -734.277484177738 -0.000000845785 -734.277484196203 -0.000000018465 -734.277484196395 -0.000000000192 -734.277484196540 -0.000000000145 -734.277484196517 0.000000000023 -734.277484197 11 7.304209348080e+02 -3.963430874953e+03 1.371404448480e+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= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 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 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 -18.801257 -18.753944 -10.018536 -9.952131 -9.915892 -9.911960 -9.906947 -9.906539 -9.906510 -9.905224 -9.904453 -9.904433 -9.903046 -9.896556 -9.896518 -9.882015 -9.881978 -1.000296 -0.922601 -0.778483 -0.743381 -0.727786 -0.683691 -0.678451 -0.673356 -0.635127 -0.612030 -0.563330 -0.545700 -0.537678 -0.534688 -0.521578 -0.487379 -0.457569 -0.451725 -0.442927 -0.415895 -0.411190 -0.400267 -0.396544 -0.385035 -0.383650 -0.373144 -0.368417 -0.362947 -0.355813 -0.350666 -0.344271 -0.334314 -0.332849 -0.312140 -0.310173 -0.307699 -0.304812 -0.293243 -0.292596 -0.291233 -0.289189 -0.283488 -0.278013 -0.252617 -0.225559 -0.221979 -0.216723 -0.041382 -0.037816 -0.036454 0.051524 0.076339 0.086516 0.092101 0.094541 0.097218 0.105093 0.117175 0.125518 0.130003 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1.273646 1.293442 1.317692 1.357196 1.419644 1.432640 1.498141 1.719529 1.763307 22.324185 22.409674 22.498387 22.544644 22.552093 22.553310 22.590099 22.621394 22.646272 22.655149 22.657888 22.671107 22.674156 22.678762 22.776630 41.525441 41.561087 29.115506 29.116983 15.956404 15.958834 15.955769 15.957002 15.957037 15.956335 15.955574 15.956317 15.954311 15.955808 15.957075 15.958233 15.958428 15.957354 15.957435 2.483018 2.813244 1.471772 1.410941 1.429960 1.602769 1.351065 1.602951 1.577393 1.507901 1.499904 1.427544 1.393423 1.428140 1.360311 1.682955 1.070455 1.166334 1.034896 1.167617 1.414042 1.142360 1.883589 1.451791 0.934066 1.193108 1.253767 1.294102 1.201661 1.269800 1.126573 1.341805 1.430473 1.055155 1.170598 1.523213 1.260172 1.466417 1.189500 1.145494 1.570253 1.388478 1.435693 2.267103 1.131974 2.057846 1.544434 2.288547 1.378408 1.437435 2.057393 1.157860 1.115708 1.439999 1.103444 1.040319 1.059753 1.203103 1.211850 1.219054 1.105529 1.327896 1.067917 1.238430 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2.825835 2.854565 2.920828 5.112246 5.300694 57.407935 57.407527 57.410679 57.406839 57.406791 57.406378 57.411047 57.401422 57.396498 57.386355 57.381785 57.380665 57.395915 57.374899 57.381678 105.848093 105.840372 7.304209348080D+02 PT1598.300S Sun Jan 7 08:02:21 2018 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 O O 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 -0.251652 -0.209730 -0.091824 -0.411776 -0.411760 0.184883 -0.396817 -0.287427 -0.575049 -0.709699 -0.709696 0.512921 -0.420351 -0.420469 -0.231373 -0.231337 -0.247871 0.225108 0.205473 0.223621 0.223617 0.205471 0.230501 0.230487 0.225687 0.225774 0.210372 0.210396 0.228384 0.219524 0.216007 0.228387 0.219518 0.216011 0.239031 0.239040 0.227435 0.227435 0.231747 0.00000 -9.91196 -9.90695 -9.90654 -9.90651 -9.90522 -9.90445 -9.90443 -9.90305 -9.89656 -9.89652 -9.88201 -9.88198 -1.00030 -0.92260 -0.77848 -0.74338 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 1.13244 0.85921 0.95456 0.89825 0.98605 1.24880 1.17138 0.16025 0.46303 0.39026 1.13253 0.85915 0.97553 0.85434 1.29385 1.01818 1.06557 0.44860 0.38500 0.21357 1.17431 0.81405 0.72626 0.59274 0.87069 0.87500 0.88544 0.05576 0.01073 0.13013 1.17431 0.81424 0.72434 0.63213 0.87617 0.84230 0.93230 0.15193 0.04883 0.19210 1.17431 0.81424 0.72433 0.63213 0.87610 0.84234 0.93237 0.15198 0.04878 0.19208 1.17469 0.81384 0.80760 0.28163 0.82357 0.70713 0.88999 0.04276 0.18382 0.05515 1.17429 0.81419 0.72673 0.61707 0.84109 0.93848 0.88427 0.04340 0.22863 0.13075 1.17443 0.81415 0.74725 0.62005 0.77839 0.97383 0.82629 0.02816 0.21276 0.08944 1.17426 0.81419 0.71997 0.69746 0.85771 0.93409 0.88374 0.07919 0.24800 0.14988 1.17425 0.81436 0.72366 0.69327 0.90546 0.88021 0.91966 0.20177 0.15777 0.22886 1.17425 0.81436 0.72365 0.69327 0.90559 0.87996 0.91979 0.20203 0.15741 0.22900 1.17443 0.81397 0.75754 0.39523 0.86668 0.91622 0.78846 -0.06756 -0.24940 0.10330 1.17440 0.81405 0.75188 0.55088 0.88103 0.92557 0.80398 0.12719 0.16576 0.21398 1.17440 0.81405 0.75190 0.55094 0.88087 0.92547 0.80419 0.12598 0.16602 0.21557 1.17442 0.81415 0.75583 0.51958 0.87685 0.93169 0.79350 0.07703 0.09304 0.19128 1.17442 0.81415 0.75584 0.51952 0.87703 0.93168 0.79332 0.07854 0.09300 0.18971 1.17442 0.81418 0.75475 0.53313 0.89205 0.90845 0.80249 0.16907 -0.02794 0.22181 0.51261 0.26204 0.51400 0.28341 0.51135 0.26720 0.51134 0.26714 0.51400 0.28347 0.51196 0.26059 0.51196 0.26063 0.51273 0.26412 0.51274 0.26398 0.51275 0.28019 0.51271 0.28035 0.51161 0.26179 0.51077 0.27279 0.51047 0.27714 0.51160 0.26172 0.51078 0.27279 0.51048 0.27719 0.51631 0.25252 0.51632 0.25248 0.51625 0.25970 0.51625 0.25970 0.51596 0.25620 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 O O 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 -0.264238 -0.246324 -0.135114 -0.388669 -0.388657 0.219822 -0.398911 -0.264756 -0.558479 -0.699268 -0.699307 0.501137 -0.408729 -0.409381 -0.227386 -0.227219 -0.242430 0.225355 0.202586 0.221454 0.221523 0.202530 0.227442 0.227406 0.223149 0.223280 0.207064 0.206940 0.226604 0.216432 0.212387 0.226677 0.216430 0.212332 0.231166 0.231201 0.224054 0.224056 0.227843 0.00000 -2.88946245e-01 -1.61974238e-03 -5.67252012e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7344 -0.0041 -1.4418 1.6181 -100.0984 -96.7301 -109.2060 0.0090 -5.7394 -0.0985 1.9131 5.2814 -7.1945 0.0090 -5.7394 -0.0985 -36.0828 -0.5183 -1.9879 -26.5299 -0.7836 -70.0203 -20.0691 -0.2681 4.0805 0.2826 -9019.5582 -1127.6971 -563.4171 7.9154 189.5595 5.5941 2.1056 -3.6965 2.5091 -1628.9103 -1738.4413 -282.5401 -1.3447 30.6120 1.4763 0 -734.2774842 5.664E-9 8.627E-5 1.4223351,3.9265958,-5.348931,0.006696,-4.2671206,-0.0732092 C01 [X(C15H22O2)] -0.2889462 -0.0016197 -0.567252 @ 0.000141126 0.000052300 0.000039766 -0.000076839 0.000076267 -0.000350632 0.000138224 0.000062309 -0.000287921 -0.000064617 -0.000018150 -0.000068211 -0.000079816 0.000012720 -0.000048610 -0.000213519 -0.000201779 0.000535327 -0.000110339 0.000008518 0.000248690 0.000096260 0.000008154 -0.000042492 0.000050369 0.000001465 -0.000141053 0.000051992 -0.000113713 0.000020333 0.000047234 0.000111190 0.000022486 -0.000018423 -0.000011395 -0.000014499 0.000056212 0.000044866 0.000036675 0.000051577 -0.000039667 0.000059199 -0.000019226 0.000034566 -0.000018737 -0.000028513 -0.000029078 -0.000023698 -0.000031732 -0.000004352 -0.000028788 0.000030324 0.000004267 0.000073736 0.000041896 0.000009016 0.000044516 0.000036619 0.000009012 0.000026887 0.000033014 -0.000009036 0.000026082 0.000035530 -0.000000790 0.000040628 0.000021010 -0.000013159 -0.000040743 0.000025265 0.000012420 -0.000041962 -0.000024038 0.000029739 -0.000013594 -0.000018853 -0.000034608 -0.000018421 -0.000006758 -0.000004263 0.000026507 -0.000009958 0.000000839 0.000036524 -0.000033304 0.000017716 0.000032065 0.000015996 0.000063063 -0.000008101 -0.000046032 0.000016622 -0.000051281 -0.000031340 -0.000014938 0.000030194 0.000018415 -0.000062947 -0.000006171 -0.000044758 -0.000018654 -0.000049572 0.000014142 0.000019323 -0.000005852 0.000014095 -0.000018128 -0.000005517 -0.000015709 0.000028151 -0.000012625 -0.000015803 -0.000028187 -0.000011221 -0.000029722 0.000000320 -0.000009916 212.15929999999992 AuxInfo=1/0/N:10,11,4,5,17,15,16,7,13,14,9,8,12,3,6,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,13.3,15.3,16.1/rA:39OO1CCCC3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;;s1s7;s7;s4;s5;s9;s12;s12;s13;s14;s15s16;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000227901 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:10,11,4,5,17,15,16,7,13,14,9,8,12,3,6,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,13.3,15.3,16.1/rA:39OO1CCCC3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;;s1s7;s7;s4;s5;s9;s12;s12;s13;s14;s15s16;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30694.inp" -scrdir="/scratch/" chk=000227901-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227901 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000534 0.000084 0.035882 0.011399 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.266632e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1127.3279589660 214 496 214 64 64 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 0 212.15929999999992 AuxInfo=1/0/N:10,11,4,5,17,15,16,7,13,14,9,8,12,3,6,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,13.3,15.3,16.1/rA:39OO1CCCC3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;;s1s7;s7;s4;s5;s9;s12;s12;s13;s14;s15s16;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329075 0.000000 2.421834 2.474860 0.000000 3.502033 3.076081 1.556043 0.000000 3.503226 3.074280 1.556004 2.564428 0.000000 1.399834 1.254698 1.523863 2.517199 2.517398 0.000000 2.431543 4.240116 4.839546 5.830415 5.833133 3.732581 0.000000 1.493813 2.744341 3.803819 4.751656 4.753039 2.454121 1.528587 0.000000 3.832106 5.209139 6.250194 7.180121 7.183676 4.988447 1.555372 2.544414 0.000000 3.621429 3.664269 2.597742 1.543231 3.961077 3.072711 5.577420 4.698778 6.863642 0.000000 3.623964 3.661995 2.597596 3.960981 1.543226 3.073459 5.583390 4.702062 6.871547 5.189538 0.000000 4.984727 6.633099 7.386507 8.337554 8.342318 6.266406 2.553268 3.902146 1.522104 7.916918 7.927291 0.000000 5.715213 7.418839 8.051241 8.820582 9.173119 7.005602 3.394458 4.737691 2.557319 8.163527 8.915312 1.418785 0.000000 5.722373 7.424574 8.060523 9.177492 8.835698 7.013150 3.399019 4.742051 2.557604 8.913190 8.184640 1.418766 2.437287 0.000000 6.934176 8.759918 9.222854 10.014723 10.328634 8.270419 4.628562 6.055331 3.859831 9.323272 9.992372 2.463933 1.413189 2.820013 0.000000 6.940123 8.764814 9.231014 10.331266 10.029446 8.276861 4.631933 6.058771 3.860019 9.987876 9.344660 2.463900 2.819943 1.413219 2.443344 0.000000 7.477302 9.366438 9.764703 10.717619 10.723862 8.843400 5.142538 6.623581 4.373744 10.177552 10.190856 2.852016 2.450042 2.450092 1.414168 1.414153 0.000000 2.393444 3.319569 1.106489 2.188324 2.188338 2.138809 4.598974 3.886846 6.112472 2.810440 2.809938 7.070336 7.672147 7.681718 8.740325 8.748786 9.236623 0.000000 4.380548 4.074937 2.166560 1.107803 2.726370 3.460370 6.718363 5.727565 8.131448 2.181496 4.161127 9.222061 9.690882 10.000896 10.826777 11.105848 11.490896 2.535681 0.000000 3.968095 2.820332 2.175844 1.107203 2.794172 2.738996 6.278990 5.016499 7.502804 2.184673 4.253662 8.778112 9.311339 9.650447 10.575532 10.876061 11.302814 3.090359 1.781232 0.000000 3.968622 2.817807 2.175813 2.794627 1.107205 2.738715 6.280866 5.017141 7.505487 4.253782 2.184697 8.781940 9.645605 9.324979 10.872895 10.588816 11.308076 3.090355 3.063968 2.566953 0.000000 4.381720 4.073426 2.166607 2.726043 1.107797 3.460521 6.720961 5.728853 8.134729 4.161297 2.181482 9.226550 9.995377 9.706588 11.102077 10.842192 11.496947 2.536142 2.419636 3.062652 1.781227 0.000000 2.654832 4.641970 4.898603 6.088536 5.704936 3.983042 1.105830 2.166739 2.191519 6.015617 5.199368 2.793375 3.797547 3.182747 4.823361 4.354633 5.058037 4.516884 6.866840 6.621945 6.270089 6.549115 0.000000 2.653120 4.640711 4.895772 5.698859 6.088160 3.980835 1.105832 2.166534 2.191363 5.190200 6.018717 2.792204 3.175105 3.801402 4.348317 4.825791 5.056184 4.514417 6.542823 6.264829 6.620694 6.866157 1.776755 0.000000 2.123215 2.687971 4.121618 4.740547 5.202695 2.711013 2.200844 1.106370 2.829172 4.477940 5.418223 4.243354 4.864743 5.296858 6.251398 6.594096 7.004974 4.357901 5.799638 4.865743 5.316783 6.162219 3.105552 2.543171 0.000000 2.123361 2.688829 4.122721 5.203388 4.743115 2.712242 2.200988 1.106356 2.830792 5.416970 4.481626 4.245327 5.295802 4.870119 6.593795 6.256208 7.007242 4.358103 6.163006 5.318725 4.868179 5.802102 2.542611 3.105459 1.788582 0.000000 4.127832 5.196535 6.474142 7.512733 7.206007 5.138507 2.182428 2.763488 1.107902 7.394705 6.749261 2.167195 3.415252 2.705419 4.597805 4.096866 4.873785 6.445815 8.472883 7.734509 7.435877 8.217923 2.536507 3.097721 3.146366 2.593710 0.000000 4.125756 5.193911 6.470916 7.198918 7.512372 5.135551 2.182146 2.762158 1.107933 6.738295 7.398873 2.167057 2.706655 3.413915 4.097532 4.596664 4.873470 6.443248 8.211005 7.429260 7.732949 8.472059 3.097634 2.536616 2.590441 3.146919 1.779347 0.000000 3.194248 3.183090 2.892996 2.201293 4.337470 2.777846 4.910878 3.986412 6.060522 1.105580 5.430486 7.172437 7.399058 8.254819 8.620642 9.367246 9.534978 3.197481 3.109350 2.538935 4.519542 4.779912 5.512351 4.548373 3.576995 4.748048 6.602237 5.819273 0.000000 4.700127 4.490808 3.551546 2.194281 4.754481 4.076212 6.581875 5.696244 7.802057 1.105071 6.100970 8.848079 8.999192 9.902803 10.146571 10.957927 11.072910 3.817780 2.512733 2.537586 4.924256 4.806144 7.076604 6.141395 5.352470 6.408687 8.358115 7.580389 1.783296 0.000000 3.641006 4.309658 2.853958 2.200369 4.271295 3.454072 5.405358 4.802123 6.771715 1.105848 5.323673 7.654684 7.819379 8.604157 8.874106 9.574513 9.700750 2.617061 2.557821 3.111420 4.805895 4.380679 5.744192 4.866895 4.730176 5.632426 7.403242 6.743473 1.786396 1.788177 0.000000 3.196242 3.180435 2.892442 4.337347 2.201265 2.778265 4.916817 3.989601 6.068898 5.430046 1.105582 7.183273 8.258489 7.419514 9.373176 8.641230 9.548543 3.196137 4.779768 4.519950 2.539201 3.109337 4.556891 5.515570 4.749283 3.580685 5.830719 6.607151 5.446628 6.400275 5.625627 0.000000 4.702492 4.487674 3.551468 4.754496 2.194319 4.076610 6.588316 5.699386 7.810882 6.101090 1.105067 8.860135 9.906749 9.022641 10.964726 10.170976 11.089082 3.817627 4.806415 4.923914 2.537405 2.513032 6.151299 7.080152 6.409443 5.356070 7.592458 8.362845 6.400514 6.937302 6.281102 1.783297 0.000000 3.644807 4.308574 2.854119 4.271064 2.200355 3.455652 5.413074 4.806795 6.781350 5.323918 1.105855 7.667043 8.607976 7.843008 9.580800 8.898126 9.716276 2.616853 4.379773 4.805673 3.111435 2.557512 4.877802 5.749260 5.635545 4.734475 6.755515 7.409492 5.626871 6.280908 5.225878 1.786425 1.788151 0.000000 5.569008 7.138139 7.829920 8.424263 9.065548 6.776043 3.464764 4.610317 2.758602 7.626625 8.992555 2.178185 1.097504 3.433016 2.176915 3.917425 3.442171 7.510093 9.322208 8.878772 9.489315 9.873925 4.124344 3.047842 4.506240 5.299886 3.740959 2.503839 6.804113 8.377752 7.326083 8.372796 10.026294 8.749584 0.000000 5.582172 7.148832 7.846993 9.078087 8.447595 6.790019 3.472797 4.618376 2.759138 8.998312 7.655838 2.178200 3.433037 1.097500 3.917491 2.176942 3.442205 7.527579 9.888328 9.501976 8.900243 9.346725 3.060495 4.131916 5.303612 4.514569 2.501261 3.739014 8.376063 10.030535 8.753896 6.831953 8.409399 7.358030 4.341368 0.000000 7.636084 9.453695 9.855691 10.525856 11.048498 8.951115 5.434256 6.814270 4.733784 9.699575 10.812038 3.453340 2.177671 3.915994 1.095999 3.438025 2.179514 9.350453 11.321064 11.106416 11.602776 11.782105 5.714500 4.991557 6.899708 7.443795 5.547032 4.799325 8.997653 10.444910 9.211433 10.241172 11.815055 10.385422 2.503377 5.013466 0.000000 7.645703 9.461782 9.869286 11.056654 10.546834 8.961716 5.439376 6.819725 4.734071 10.812517 9.727407 3.453309 3.915926 2.177685 3.438020 1.096003 2.179487 9.364532 11.792113 11.611198 11.125659 11.343474 5.000369 5.719026 7.445556 6.906106 4.798182 5.545493 10.239427 11.813289 10.384338 9.023779 10.476421 9.242223 5.013403 2.503388 4.346003 0.000000 8.496354 10.434152 10.741267 11.689666 11.696282 9.874756 6.199707 7.694951 5.469471 11.119950 11.133966 3.947760 3.444032 3.444069 2.182096 2.182074 1.095747 10.160952 12.428150 12.311977 12.317615 12.434614 6.062451 6.060521 8.083086 8.085408 5.949641 5.949306 10.508540 11.999764 10.588020 10.522734 12.017002 10.604276 4.347839 4.347851 2.513829 2.513777 0.000000 C15H22O2 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 0 212.15929999999992 AuxInfo=1/0/N:10,11,4,5,17,15,16,7,13,14,9,8,12,3,6,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,13.3,15.3,16.1/rA:39OO1CCCC3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;;s1s7;s7;s4;s5;s9;s12;s12;s13;s14;s15s16;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9846386 0.1407435 0.1333937 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= 9050 LenP2D= 28526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.14D-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= 205 205 205 205 206 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -733.890524789277 -733.914107299473 -0.023582510195 -734.123754318694 -0.209647019221 -733.348423515478 0.775330803216 -734.208775937179 -0.860352421701 -734.274141253418 -0.065365316239 -734.277026911779 -0.002885658361 -734.277380477052 -0.000353565272 -734.277396177742 -0.000015700690 -734.277486308900 -0.000090131158 -734.277486598554 -0.000000289654 -734.277486581356 0.000000017198 -734.277486815570 -0.000000234215 -734.277486847907 -0.000000032337 -734.277486848931 -0.000000001024 -734.277486848984 -0.000000000053 -734.277486848977 0.000000000007 -734.277486849 17 7.304209342706e+02 -3.963430807573e+03 1.371404427487e+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= 402653184 MDV= 137867726 LenX= 137867726 LenY= 137821489 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269607003. 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= 9.60D-15 1.00D-09 XBig12= 2.36D+02 7.45D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 5.16D+01 2.97D+00. 117 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 1.72D-01 5.77D-02. 117 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 4.00D-05 6.56D-04. 60 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 9.10D-09 1.37D-05. 3 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 5.79D-13 7.10D-08. 1 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 2.91D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 532 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.653 0.017 161.916 19.645 -0.073 126.793 300.484 0.090 284.617 57.816 -0.294 237.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2194.700S Sun Jan 7 08:11:40 2018 -18.80126 -18.75394 -10.01854 -9.95213 -9.91589 -9.91196 -9.90695 -9.90654 -9.90651 -9.90522 -9.90445 -9.90443 -9.90305 -9.89656 -9.89652 -9.88202 -9.88198 -1.00030 -0.92260 -0.77848 -0.74338 -0.72779 -0.68369 -0.67845 -0.67335 -0.63513 -0.61203 -0.56333 -0.54570 -0.53768 -0.53469 -0.52158 -0.48738 -0.45757 -0.45173 -0.44293 -0.41590 -0.41119 -0.40027 -0.39654 -0.38504 -0.38365 -0.37314 -0.36842 -0.36295 -0.35581 -0.35067 -0.34427 -0.33431 -0.33285 -0.31214 -0.31017 -0.30770 -0.30481 -0.29324 -0.29260 -0.29123 -0.28919 -0.28349 -0.27801 -0.25262 -0.22556 -0.22198 -0.21672 -0.04138 -0.03782 -0.03645 0.05152 0.07634 0.08652 0.09210 0.09454 0.09722 0.10509 0.11717 0.12552 0.13000 0.13321 0.13519 0.13737 0.14102 0.14498 0.15244 0.15508 0.15652 0.16331 0.16549 0.16820 0.17684 0.18115 0.19048 0.19127 0.19497 0.19902 0.20331 0.20918 0.21208 0.21528 0.22690 0.23435 0.23531 0.24872 0.25799 0.26305 0.26426 0.26664 0.27439 0.27956 0.28083 0.28977 0.29704 0.30567 0.31102 0.31553 0.32285 0.33568 0.34737 0.34787 0.35358 0.35462 0.37007 0.37612 0.38149 0.38207 0.38927 0.40167 0.40535 0.40735 0.42041 0.42335 0.43498 0.44419 0.44725 0.45526 0.47359 0.48732 0.49056 0.50015 0.51149 0.51417 0.52813 0.53847 0.54460 0.58688 0.59478 0.59921 0.61215 0.62963 0.65808 0.66553 0.67397 0.70830 0.74081 0.74226 0.75207 0.76010 0.84959 0.85863 0.86540 0.87371 0.88494 0.91529 0.91718 0.91805 0.93426 0.96658 0.98653 0.99797 1.00287 1.02227 1.03235 1.03804 1.04789 1.05933 1.06062 1.07484 1.09836 1.10308 1.10824 1.10942 1.12145 1.13897 1.14708 1.15440 1.17249 1.21272 1.21981 1.22438 1.27364 1.29344 1.31769 1.35720 1.41964 1.43264 1.49814 1.71953 1.76331 22.32419 22.40967 22.49839 22.54464 22.55209 22.55331 22.59010 22.62139 22.64627 22.65515 22.65789 22.67111 22.67416 22.67876 22.77663 41.52544 41.56109 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 O O 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 -0.264234 -0.246323 -0.135118 -0.388683 -0.388669 0.219821 -0.398916 -0.264754 -0.558474 -0.699271 -0.699299 0.501145 -0.408735 -0.409381 -0.227388 -0.227218 -0.242438 0.225356 0.202589 0.221464 0.221525 0.202531 0.227442 0.227408 0.223152 0.223278 0.207064 0.206939 0.226607 0.216434 0.212391 0.226675 0.216429 0.212330 0.231166 0.231201 0.224054 0.224055 0.227845 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 O O C C C C C C C C C C C C C C C -0.264234 -0.246323 0.090238 0.035370 0.035387 0.219821 0.055933 0.181676 -0.144471 -0.043839 -0.043864 0.501145 -0.177569 -0.178180 -0.003334 -0.003162 -0.014593 0.00000 -2.84253576e-01 2.89640919e-03 -5.69626756e-01 2.07652835e+02 1.71813710e-02 1.61915655e+02 1.96449223e+01 -7.27387365e-02 1.26793335e+02 -20.2856 -4.5945 0.0004 0.0006 0.0008 5.0062 6.8083 13.9930 29.5160 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 -18.5122 10.8448 29.4928 40.1200 57.4024 74.8175 80.5077 95.6230 107.1132 136.6744 139.3289 187.8270 211.4432 214.9894 241.5787 245.6571 304.2670 333.3491 356.0125 381.4195 402.8017 414.1529 460.1716 513.8886 581.4768 617.9884 633.3021 703.3316 704.1882 757.8366 760.3352 775.1574 788.5759 805.6462 847.3485 850.3322 854.9829 879.2483 915.8652 924.9929 944.0077 975.0084 990.1173 992.9544 1017.8198 1025.2481 1031.5050 1042.2577 1047.4430 1061.7074 1085.2750 1099.0650 1100.9595 1102.4122 1118.1380 1155.6703 1163.0956 1171.7818 1186.5142 1217.2673 1243.3982 1255.5454 1257.2513 1263.4374 1273.2204 1277.8503 1325.3340 1328.2456 1329.6127 1333.8783 1355.0554 1377.3671 1383.5025 1394.4084 1394.8009 1440.7267 1456.8147 1465.7435 1469.7307 1475.4614 1476.7989 1477.3226 1481.4453 1482.0038 1484.7409 1489.7472 1594.1699 1614.9867 1630.1839 2977.8860 2977.8916 2978.7101 2981.3641 2985.8948 2994.0075 3006.6249 3012.8329 3027.8529 3034.7823 3045.3000 3048.5446 3075.3650 3076.9415 3076.9812 3078.2294 3078.9364 3113.9624 3114.1970 3131.3391 3143.1777 3162.2059 3.6453 3.5389 4.6751 4.4095 4.1035 2.1085 2.0981 1.9192 4.8487 3.2955 2.0729 1.4123 2.4115 4.4236 2.4170 1.4797 3.0558 2.3274 3.9558 3.6642 2.8126 2.7166 4.2978 3.2826 4.6043 6.3539 2.5715 3.6942 1.7389 1.9837 1.0908 1.3127 2.2910 3.9677 1.2622 1.5970 1.2584 3.0610 1.4570 2.1493 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