Gaussian 09 GINC-KIMIK2020 CBGUSER 000203350 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.26309999999984 0 1 AuxInfo=1/0/N:13,14,22,20,21,15,16,11,18,19,12,5,7,9,6,17,8,10,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,20.1/rA:43SOO1NCC3CC3CC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s2s5;s6;s1s6;s2s3s8;s6;s8;s4;s4;s11;s12s15;s1;s17;s17;s18;s19;s20s21;s5;s5;s7;s7;s9;s9;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16301.inp" -scrdir="/scratch/" chk=000203350.chk nprocshared=4 mem=7GB #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 000203350 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 9 17 7 10 10 5 13 14 7 23 24 8 9 11 25 26 10 12 27 28 15 29 16 30 31 32 33 34 35 36 16 37 38 18 19 20 39 21 40 22 41 22 42 43 1.8226 1.7644 1.4626 1.3776 1.2117 1.4979 1.4929 1.4936 1.5335 1.1112 1.1128 1.4073 1.4904 1.4096 1.1039 1.1049 1.4838 1.4086 1.109 1.1136 1.3928 1.0899 1.3919 1.0934 1.1022 1.0996 1.102 1.1019 1.1001 1.1016 1.4015 1.0905 1.0884 1.3955 1.3967 1.4 1.0919 1.3987 1.0901 1.3987 1.0895 1.3999 1.0887 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 9 7 5 5 13 4 4 4 7 7 23 8 8 9 2 2 2 5 5 25 6 6 10 1 1 1 6 6 27 2 2 3 6 6 15 8 8 16 4 4 4 31 31 32 4 4 4 34 34 35 11 11 16 12 12 15 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 10 13 14 14 7 23 24 23 24 24 9 11 11 5 25 26 25 26 26 10 12 12 6 27 28 27 28 28 3 8 8 15 29 29 16 30 30 31 32 33 32 33 33 34 35 36 35 36 36 16 37 37 15 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 103.0649 117.8807 110.8767 110.7931 110.3575 106.7874 110.7597 114.0508 109.1168 109.8988 106.1821 122.784 118.6547 118.559 109.1041 108.8079 101.4904 113.1433 112.8151 110.7699 124.3104 120.1422 115.5169 107.6761 107.3003 111.2182 112.3913 112.7171 105.4487 121.1172 111.6762 127.1693 120.8461 119.5136 119.6378 120.5086 119.2291 120.2611 108.8874 115.0005 108.978 108.2128 106.9245 108.5418 109.2822 114.9179 108.7686 107.9768 107.2493 108.3812 120.265 119.9296 119.8052 119.5786 120.253 120.1675 119.0834 119.3607 121.4992 119.0339 120.9341 120.0304 119.0743 120.758 120.167 120.0948 119.7032 120.2002 120.0579 119.9389 120.0031 120.2395 119.911 119.8493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 9 9 10 10 10 7 7 13 13 13 14 14 14 5 5 5 14 14 14 5 5 5 13 13 13 4 4 4 23 23 23 24 24 24 9 9 11 11 8 8 8 11 11 11 8 8 9 9 6 6 12 12 6 6 10 10 6 6 29 29 8 8 30 30 11 11 37 37 1 1 19 19 1 1 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 42 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 17 17 7 7 7 10 10 5 5 5 5 5 5 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 27 28 18 19 5 25 26 3 8 7 23 24 7 23 24 31 32 33 31 32 33 34 35 36 34 35 36 2 25 26 2 25 26 2 25 26 10 12 10 12 1 27 28 1 27 28 15 29 15 29 2 3 2 3 16 30 16 30 16 37 16 37 15 38 15 38 12 38 12 38 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 43 -100.2908 138.5104 23.6625 99.3689 -83.3264 -77.0644 46.8094 163.6503 5.7709 -176.2957 148.5656 29.8687 -89.8371 -88.5404 152.7626 33.0568 -177.9687 60.4287 -61.6718 58.8858 -62.7168 175.1826 56.7792 -64.7586 173.5665 179.9734 58.4355 -63.2393 -168.9535 69.7751 -56.9655 -49.1914 -170.4628 62.7966 66.8581 -54.4133 178.8461 -1.0144 -178.9121 178.4282 0.5305 92.4462 -149.5935 -30.5934 -86.9969 30.9634 149.9635 -0.0008 -179.4194 179.4656 0.0471 40.6545 -141.5659 -141.3601 36.4196 -0.8621 178.7281 -178.9379 0.6523 -0.21 179.9734 179.2079 -0.6088 0.6474 -179.7148 -178.9386 0.6992 -0.1135 -179.7516 179.7033 0.0653 177.4146 -3.0426 0.1698 179.7126 -177.4238 2.2764 -0.1864 179.5137 -0.0382 179.4677 -179.5852 -0.0794 0.0713 179.9363 -179.6307 0.2344 -0.0732 -179.945 -179.5766 0.5516 0.0564 179.9283 -179.8085 0.0634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 258 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 43 43 43 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= 15931 NPrTT= 79925 LenC2= 14097 LenP2D= 43814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.15D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00216 0.00392 0.00462 0.00493 0.00667 0.00763 0.01013 0.01120 0.01556 0.01786 0.01814 0.01920 0.02014 0.02037 0.02061 0.02083 0.02093 0.02097 0.02098 0.02101 0.02103 0.02116 0.02121 0.02141 0.02151 0.02153 0.02186 0.02446 0.04726 0.05171 0.05437 0.05537 0.05945 0.06364 0.06807 0.06861 0.07094 0.07237 0.07312 0.08815 0.11055 0.11649 0.12452 0.13240 0.13981 0.15761 0.15842 0.15914 0.15963 0.15981 0.16000 0.16000 0.16000 0.16001 0.16004 0.16006 0.16009 0.16021 0.16135 0.16162 0.17487 0.18452 0.18933 0.20158 0.21044 0.21986 0.22009 0.22052 0.22626 0.23289 0.23498 0.24149 0.24343 0.24712 0.25034 0.25467 0.26733 0.28567 0.29309 0.31733 0.32147 0.32365 0.32463 0.32624 0.32734 0.33113 0.33148 0.33203 0.33390 0.33396 0.33448 0.33478 0.33549 0.33652 0.33708 0.33959 0.34448 0.34580 0.34749 0.34777 0.34824 0.34843 0.34918 0.34963 0.34999 0.35059 0.37713 0.39112 0.41114 0.41713 0.42028 0.43545 0.44901 0.45582 0.45798 0.45887 0.46168 0.46335 0.47711 0.49692 0.68134 0.91793 RFO step: Lambda=-3.72918606D-09. 1 2 0.00058374 0.00000013 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 3.65572 3.49029 2.82316 2.63921 2.37737 2.79822 2.78976 2.79411 2.91020 2.08817 2.10940 2.70761 2.85533 2.68820 2.08319 2.07900 2.83704 2.69263 2.08395 2.06887 2.66007 2.07211 2.65610 2.06861 2.08856 2.11561 2.08683 2.08444 2.11490 2.08778 2.67427 2.07046 2.06934 2.67422 2.67553 2.67322 2.06841 2.67248 2.06934 2.67268 2.06984 2.67450 2.07089 2.07082 1.75946 2.03070 1.98034 1.97453 1.95495 1.91833 1.89860 1.96549 1.89481 1.90895 1.87598 2.18524 2.05588 2.04124 1.92161 1.89615 1.82881 1.95195 1.93565 1.92539 2.21050 2.08568 1.98700 1.96541 1.78330 1.86101 1.93959 1.97919 1.92419 2.13027 1.99437 2.15791 2.13401 2.06371 2.08536 2.12127 2.05364 2.10828 1.91029 1.98250 1.91746 1.88030 1.88285 1.88759 1.92836 1.97016 1.91211 1.87953 1.88298 1.88818 2.08732 2.09505 2.10079 2.08194 2.09723 2.10401 2.10088 2.08373 2.09803 2.09006 2.08925 2.10386 2.09148 2.08519 2.10650 2.09793 2.08718 2.09808 2.09618 2.08987 2.09713 2.09259 2.09505 2.09553 -1.42018 2.78086 0.76120 1.51542 -1.66177 -1.56046 0.58256 2.64038 0.05622 -3.12222 2.61491 0.54249 -1.53519 -1.41627 2.79450 0.71681 -3.03266 1.14839 -0.96829 0.98859 -1.11355 3.05296 0.92278 -1.18291 2.99500 -3.09545 1.08204 -1.02323 -3.13143 1.04187 -1.11545 -1.05669 3.11662 0.95930 0.98546 -1.12442 3.00145 0.06049 -3.07699 -3.12612 0.01959 1.72156 -2.57287 -0.39372 -1.37536 0.61339 2.79255 -0.00166 -3.12731 3.09867 -0.02698 0.37547 -2.80364 -2.77004 0.33404 -0.02306 3.11922 3.12214 -0.01877 -0.01359 3.13413 3.11187 -0.02360 0.00773 -3.13126 -3.13457 0.00963 0.01050 -3.13371 -3.13724 0.00173 3.12008 -0.01699 0.01437 -3.12270 -3.11158 0.02301 -0.00552 3.12907 -0.01211 3.12897 3.12492 -0.01719 -0.00564 3.13403 -3.14014 -0.00047 0.00101 -3.13541 -3.14006 0.00670 0.00789 -3.13888 -3.13176 0.00465 0.00002 -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 0.00000 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00005 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00007 -0.00004 -0.00008 0.00011 0.00007 -0.00008 -0.00011 -0.00009 -0.00008 -0.00004 -0.00005 -0.00003 -0.00002 -0.00007 -0.00005 -0.00004 -0.00006 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00012 -0.00011 -0.00011 -0.00013 -0.00013 -0.00012 -0.00015 -0.00015 -0.00014 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00004 0.00003 0.00002 -0.00003 0.00005 0.00001 0.00001 0.00000 0.00000 -0.00020 -0.00016 -0.00021 -0.00017 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00004 -0.00006 -0.00003 -0.00003 0.00000 0.00005 0.00003 0.00001 0.00000 0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00014 -0.00006 -0.00002 0.00005 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00001 -0.00001 0.00002 0.00004 0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00008 0.00004 0.00003 -0.00003 0.00003 0.00000 0.00003 -0.00001 -0.00002 -0.00006 -0.00004 -0.00005 0.00004 0.00004 0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00011 0.00012 0.00009 0.00029 0.00026 -0.00022 -0.00028 -0.00023 -0.00012 -0.00013 0.00004 0.00001 0.00003 0.00007 0.00004 0.00005 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 -0.00006 -0.00006 -0.00006 -0.00025 -0.00024 -0.00024 -0.00021 -0.00020 -0.00020 -0.00026 -0.00024 -0.00025 0.00004 0.00001 0.00005 0.00001 0.00001 -0.00004 0.00009 0.00001 -0.00005 0.00009 -0.00001 -0.00001 -0.00001 0.00000 -0.00028 -0.00029 -0.00025 -0.00026 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00004 -0.00001 0.00001 -0.00002 -0.00002 -0.00005 -0.00005 -0.00003 -0.00002 0.00000 0.00003 0.00003 0.00000 -0.00001 0.00004 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 3.65586 3.49022 2.82314 2.63925 2.37735 2.79823 2.78976 2.79412 2.91020 2.08817 2.10941 2.70761 2.85531 2.68821 2.08319 2.07899 2.83705 2.69263 2.08394 2.06887 2.66006 2.07212 2.65610 2.06861 2.08856 2.11560 2.08683 2.08444 2.11489 2.08778 2.67427 2.07046 2.06934 2.67424 2.67553 2.67322 2.06841 2.67248 2.06934 2.67269 2.06985 2.67450 2.07089 2.07082 1.75950 2.03073 1.98035 1.97452 1.95497 1.91837 1.89861 1.96549 1.89481 1.90892 1.87596 2.18526 2.05588 2.04122 1.92153 1.89620 1.82884 1.95192 1.93567 1.92539 2.21053 2.08567 1.98698 1.96535 1.78326 1.86097 1.93963 1.97923 1.92425 2.13028 1.99435 2.15793 2.13402 2.06369 2.08537 2.12127 2.05364 2.10827 1.91029 1.98250 1.91745 1.88031 1.88285 1.88760 1.92835 1.97015 1.91213 1.87953 1.88299 1.88818 2.08732 2.09506 2.10080 2.08194 2.09723 2.10401 2.10085 2.08378 2.09800 2.09008 2.08923 2.10387 2.09148 2.08518 2.10650 2.09793 2.08718 2.09808 2.09620 2.08986 2.09712 2.09258 2.09507 2.09553 -1.42007 2.78098 0.76129 1.51571 -1.66151 -1.56068 0.58228 2.64015 0.05610 -3.12235 2.61495 0.54250 -1.53516 -1.41621 2.79453 0.71687 -3.03271 1.14833 -0.96835 0.98852 -1.11362 3.05288 0.92270 -1.18299 2.99492 -3.09551 1.08199 -1.02329 -3.13169 1.04164 -1.11569 -1.05690 3.11642 0.95910 0.98520 -1.12466 3.00120 0.06053 -3.07698 -3.12607 0.01960 1.72158 -2.57292 -0.39362 -1.37535 0.61334 2.79264 -0.00167 -3.12731 3.09866 -0.02698 0.37518 -2.80393 -2.77029 0.33378 -0.02305 3.11924 3.12211 -0.01878 -0.01359 3.13416 3.11186 -0.02357 0.00771 -3.13124 -3.13461 0.00962 0.01051 -3.13373 -3.13726 0.00169 3.12003 -0.01702 0.01435 -3.12269 -3.11156 0.02303 -0.00553 3.12906 -0.01207 3.12900 3.12493 -0.01718 -0.00562 3.13404 -3.14012 -0.00046 0.00098 -3.13542 -3.14009 0.00669 0.00790 -3.13889 -3.13176 0.00464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.002821 0.000584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.317229e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 9 17 7 10 10 5 13 14 7 23 24 8 9 11 25 26 10 12 27 28 15 29 16 30 31 32 33 34 35 36 16 37 38 18 19 20 39 21 40 22 41 22 42 43 1.9345 1.847 1.494 1.3966 1.2581 1.4808 1.4763 1.4786 1.54 1.105 1.1162 1.4328 1.511 1.4225 1.1024 1.1002 1.5013 1.4249 1.1028 1.0948 1.4076 1.0965 1.4056 1.0947 1.1052 1.1195 1.1043 1.103 1.1192 1.1048 1.4152 1.0956 1.095 1.4151 1.4158 1.4146 1.0946 1.4142 1.095 1.4143 1.0953 1.4153 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 9 7 5 5 13 4 4 4 7 7 23 8 8 9 2 2 2 5 5 25 6 6 10 1 1 1 6 6 27 2 2 3 6 6 15 8 8 16 4 4 4 31 31 32 4 4 4 34 34 35 11 11 16 12 12 15 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 10 13 14 14 7 23 24 23 24 24 9 11 11 5 25 26 25 26 26 10 12 12 6 27 28 27 28 28 3 8 8 15 29 29 16 30 30 31 32 33 32 33 33 34 35 36 35 36 36 16 37 37 15 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 100.8094 116.3506 113.4653 113.1324 112.0104 109.9124 108.7816 112.6144 108.5644 109.375 107.4857 125.205 117.7935 116.9545 110.1002 108.6417 104.7831 111.8383 110.9043 110.3165 126.6521 119.5008 113.8467 112.6098 102.1757 106.6282 111.1306 113.3992 110.2482 122.0557 114.2688 123.6394 122.2697 118.2416 119.4824 121.5396 117.665 120.7954 109.4515 113.5888 109.8625 107.7333 107.8794 108.1511 110.487 112.8816 109.5561 107.689 107.8869 108.1849 119.5948 120.0377 120.3666 119.2864 120.1626 120.5508 120.3716 119.3888 120.2081 119.7518 119.7052 120.5425 119.8327 119.4725 120.6936 120.2028 119.5863 120.2109 120.1025 119.7405 120.1569 119.8965 120.0377 120.0652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 9 9 10 10 10 7 7 13 13 13 14 14 14 5 5 5 14 14 14 5 5 5 13 13 13 4 4 4 23 23 23 24 24 24 9 9 11 11 8 8 8 11 11 11 8 8 9 9 6 6 12 12 6 6 10 10 6 6 29 29 8 8 30 30 11 11 37 37 1 1 19 19 1 1 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 9 17 17 7 7 7 10 10 5 5 5 5 5 5 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 27 28 18 19 5 25 26 3 8 7 23 24 7 23 24 31 32 33 31 32 33 34 35 36 34 35 36 2 25 26 2 25 26 2 25 26 10 12 10 12 1 27 28 1 27 28 15 29 15 29 2 3 2 3 16 30 16 30 16 37 16 37 15 38 15 38 12 38 12 38 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 -81.3705 159.3316 43.6136 86.8271 -95.2122 -89.4075 33.3783 151.2827 3.2213 -178.8899 149.8232 31.0825 -87.9599 -81.1465 160.1128 41.0704 -173.7584 65.7981 -55.4787 56.6418 -63.8017 174.9215 52.8715 -67.776 171.6006 -177.3559 61.9966 -58.6268 -179.4179 59.6949 -63.9103 -60.5437 178.5691 54.9638 56.4629 -64.4243 171.9704 3.4658 -176.2984 -179.1133 1.1225 98.6382 -147.4147 -22.5583 -78.8022 35.1448 160.0013 -0.095 -179.1816 177.541 -1.5456 21.5127 -160.6365 -158.7116 19.1391 -1.3212 178.718 178.8856 -1.0752 -0.7788 179.5724 178.2968 -1.352 0.4427 -179.4077 -179.5977 0.5519 0.6019 -179.5484 -179.7505 0.0993 178.7673 -0.9734 0.8233 -178.9173 -178.2806 1.3181 -0.3165 179.2822 -0.6936 179.2766 179.0448 -0.9849 -0.3229 179.5666 -179.9166 -0.0272 0.0578 -179.6458 -179.9122 0.3841 0.4521 -179.8443 -179.4369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.26309999999984 AuxInfo=1/0/N:13,14,22,20,21,15,16,11,18,19,12,5,7,9,6,17,8,10,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,20.1/rA:43SOO1NCC3CC3CC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s2s5;s6;s1s6;s2s3s8;s6;s8;s4;s4;s11;s12s15;s1;s17;s17;s18;s19;s20s21;s5;s5;s7;s7;s9;s9;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.882692 0.000000 4.595201 2.256418 0.000000 7.159601 3.719397 4.312260 0.000000 6.160505 2.441096 3.064417 1.497877 0.000000 2.681870 2.914330 3.618960 6.626979 5.274224 0.000000 4.751831 1.462565 2.702378 2.433562 1.533533 4.326662 0.000000 3.530276 2.368440 2.417151 5.843663 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1.095315 3.443508 2.181517 7.162649 6.379693 4.263247 5.409451 6.698906 5.564915 6.979560 5.149896 8.926856 8.899884 8.809695 5.585017 7.084256 7.263890 7.532497 6.741669 2.511700 5.019821 0.000000 5.001851 4.930028 5.790226 5.880734 5.779645 6.552816 4.420969 6.459588 5.739871 5.571032 7.789185 7.615969 7.112200 6.126234 8.771459 8.693234 3.440690 3.927217 2.176822 3.443493 1.095867 2.182261 6.275243 6.513851 4.069608 3.809265 6.535134 5.122173 8.115412 7.794883 7.342477 8.032109 7.170397 5.401952 7.100796 6.372210 9.736190 9.607823 5.021626 2.516830 4.351329 0.000000 5.770807 5.241533 5.004259 6.197001 6.082723 6.723131 4.782157 6.217233 6.449349 5.277518 7.878685 6.999196 7.620251 5.887194 8.514455 8.114505 3.924228 3.444872 3.444570 2.180088 2.181248 1.095833 6.899018 6.453830 3.927352 4.737959 7.458754 6.010049 8.443426 6.908211 7.864481 8.336200 8.001796 4.876784 6.644431 6.190195 9.481454 8.830978 4.352876 4.355266 2.514017 2.514813 0.000000 0.3076462 0.1872461 0.1441460 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= 259 259 259 259 260 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15931 NPrTT= 79925 LenC2= 13943 LenP2D= 43107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.62D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 258 258 258 259 260 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1300.07562050350 -1300.11049850721 -0.034878003706 -1300.31018056762 -0.199682060414 -1299.56108324151 0.749097326110 -1300.38898660999 -0.827903368474 -1300.45594287287 -0.066956262880 -1300.45833366388 -0.002390791018 -1300.45845809792 -0.000124434039 -1300.45849032804 -0.000032230117 -1300.45868098134 -0.000190653295 -1300.45868093314 0.000000048192 -1300.45868137787 -0.000000444729 -1300.45868210968 -0.000000731803 -1300.45868223321 -0.000000123536 -1300.45868223742 -0.000000004210 -1300.45868223781 -0.000000000391 -1300.45868223787 -0.000000000060 -1300.45868223786 0.000000000010 -1300.45868224 18 1.295927685795e+03 -6.965648931349e+03 2.410491619144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.35445930e-01 -2.81479756e-01 -3.32798774e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.041055094 0.022193491 -0.001177041 -0.005310333 0.010395234 -0.015310878 0.018567766 -0.019584847 0.062855784 0.018050156 0.004914003 0.009188697 -0.003827805 -0.007193379 -0.005499200 0.005343186 0.003683871 -0.013029970 -0.000199976 -0.000514909 -0.004181812 0.006596335 -0.001197597 0.007756826 0.016616335 -0.005276458 -0.029516025 -0.013018624 0.018667702 -0.045397768 -0.003516854 -0.001431767 -0.003097087 0.005057397 -0.004557456 0.007620209 -0.012767203 -0.005693092 -0.007943601 -0.011468113 -0.003419296 -0.010916876 -0.001000887 0.012455381 0.000657093 0.004889492 0.008066001 0.004686956 0.002279491 -0.004796620 0.002206230 0.002451853 0.001339620 0.010988271 -0.001639912 -0.008546557 -0.006555771 0.003330184 -0.000627836 0.010768651 -0.001629122 -0.008617896 -0.006230839 0.001571464 -0.010256772 0.005343272 -0.003153080 -0.004883680 -0.000738150 0.000050077 -0.003374397 0.000480436 0.002068810 -0.002133601 -0.000532574 0.004954446 -0.006752163 0.003943732 -0.000540618 0.002956154 0.005393351 -0.006460930 0.007457687 0.006705171 -0.003054314 0.000252938 -0.002921774 0.000477640 -0.001443897 0.000487615 0.000560601 -0.002301605 0.000544854 0.006761567 0.003910558 0.007246412 0.000444362 0.001645394 -0.001069031 -0.001159525 0.000479404 0.001049861 0.008268919 0.004380895 0.004802086 0.000606743 -0.002359334 -0.000206968 -0.000622560 0.003637547 -0.000494781 0.002776420 0.003003258 0.002187812 -0.000749903 0.001966205 -0.000539498 -0.001611228 0.001996943 -0.002556839 0.001470586 -0.000202532 0.003500423 -0.000945420 -0.003990122 -0.002520913 0.000537668 -0.004246475 0.002023653 0.062855784 0.010463483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1300.48177979972 -1300.48191136174 -0.000131562017 -1300.48191061779 0.000000743953 -1300.48191234980 -0.000001732009 -1300.48188582208 0.000026527714 -1300.48188611028 -0.000000288202 -1300.48188612522 -0.000000014933 -1300.48188654213 -0.000000416911 -1300.48188659093 -0.000000048799 -1300.48188659298 -0.000000002052 -1300.48188659331 -0.000000000330 -1300.48188659336 -0.000000000047 -1300.48188659333 0.000000000024 -1300.48188659 13 1.294781988512e+03 -6.866367031268e+03 2.361561573024e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.076141 -18.804396 -18.755334 -13.992798 -10.028474 -9.947086 -9.934277 -9.933848 -9.931584 -9.924465 -9.922211 -9.918690 -9.914995 -9.914610 -9.913894 -9.912246 -9.911835 -9.911449 -9.911312 -9.910122 -9.909759 -9.909165 -7.676837 -5.700303 -5.695791 -5.685408 -1.004297 -0.925404 -0.836937 -0.793369 -0.782388 -0.727687 -0.707252 -0.694287 -0.682599 -0.678471 -0.650993 -0.636440 -0.612018 -0.594464 -0.563475 -0.548536 -0.544652 -0.527176 -0.521857 -0.502824 -0.473402 -0.459536 -0.440447 -0.438835 -0.423625 -0.417790 -0.411579 -0.405537 -0.405222 -0.397297 -0.390920 -0.385180 -0.378882 -0.377264 -0.376158 -0.371797 -0.362537 -0.346623 -0.344543 -0.335935 -0.330089 -0.327496 -0.325140 -0.322917 -0.313177 -0.308709 -0.306585 -0.304523 -0.290479 -0.274168 -0.254426 -0.239132 -0.237991 -0.229974 -0.225815 -0.218672 -0.191169 -0.162619 -0.085893 -0.059314 -0.042474 -0.040460 -0.002347 0.025393 0.026292 0.043965 0.083835 0.090372 0.094328 0.095415 0.105110 0.108474 0.113431 0.115441 0.124752 0.127798 0.128777 0.130565 0.134808 0.137100 0.140477 0.141852 0.146560 0.154132 0.160002 0.160895 0.172212 0.173230 0.177405 0.183995 0.190086 0.193931 0.199839 0.207203 0.212355 0.217688 0.220819 0.224239 0.232882 0.244368 0.249393 0.257137 0.257506 0.263915 0.270806 0.274408 0.284835 0.292582 0.297204 0.302138 0.306863 0.308330 0.318058 0.322188 0.324949 0.332458 0.335793 0.339698 0.346515 0.351303 0.353176 0.356682 0.361286 0.364946 0.366679 0.373778 0.375358 0.381020 0.386469 0.390813 0.393649 0.401385 0.409042 0.410041 0.414638 0.420317 0.426321 0.432118 0.438068 0.450557 0.452274 0.462404 0.472309 0.478043 0.483246 0.495093 0.514332 0.527480 0.541573 0.552554 0.563064 0.580302 0.583097 0.598512 0.604484 0.610874 0.614708 0.617858 0.629781 0.644129 0.653662 0.669150 0.684941 0.691406 0.704089 0.727270 0.735971 0.751654 0.756220 0.768551 0.785658 0.796531 0.823716 0.840336 0.859600 0.879246 0.895474 0.911098 0.914125 0.920221 0.925094 0.934342 0.948998 0.952418 0.962965 0.982995 0.990619 1.002520 1.010227 1.020102 1.026166 1.038640 1.057695 1.075518 1.089507 1.104650 1.120360 1.125534 1.129913 1.148848 1.161544 1.179048 1.191244 1.209713 1.222958 1.239098 1.246876 1.272675 1.277457 1.311122 1.316212 1.348546 1.378683 1.469808 1.475504 1.501276 1.738278 1.781841 5.163925 5.199688 5.245845 7.492771 22.281788 22.307198 22.493770 22.500367 22.526728 22.548113 22.553073 22.570149 22.591549 22.601611 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74106 1.22732 0.97830 1.00748 1.07367 0.87188 1.79208 1.79935 1.80325 0.21275 0.21097 0.21021 0.60707 0.70879 0.76081 0.51862 0.60782 0.69564 1.13239 0.85928 0.94688 0.90994 1.24739 1.01771 1.15293 0.47140 0.22371 0.33288 1.13252 0.85916 0.97288 0.86480 1.03308 1.25155 1.09366 0.36051 0.40624 0.28398 1.15937 0.83100 0.83002 0.71971 1.10922 0.97753 0.92806 0.31094 0.16569 0.06438 1.17434 0.81420 0.73459 0.62257 0.87425 0.80667 0.95151 0.09595 0.07284 0.21033 1.17443 0.81382 0.75761 0.39904 0.81084 0.91125 0.84306 0.04179 -0.13365 -0.06905 1.17446 0.81404 0.75279 0.61455 0.90706 0.66927 0.99361 0.08931 0.06444 0.19781 1.17434 0.81383 0.74904 0.50681 0.84822 0.87760 0.88015 0.09483 -0.03241 -0.00981 1.17433 0.81407 0.70997 0.90818 0.78841 0.96313 0.89293 0.14560 0.29822 0.20649 1.17461 0.81371 0.80074 0.28927 0.75541 0.89002 0.79941 0.15770 0.07447 0.07385 1.17439 0.81402 0.75444 0.54588 0.83124 0.91075 0.86925 0.20754 0.02123 0.20528 1.17441 0.81398 0.75559 0.56108 0.81978 0.92169 0.86232 0.22095 0.04006 0.17949 1.17431 0.81435 0.73491 0.68418 0.85554 0.93283 0.88257 0.14961 0.22104 0.16704 1.17430 0.81434 0.73439 0.68990 0.93628 0.93027 0.80779 0.21630 0.21060 0.09939 1.17443 0.81412 0.75854 0.52798 0.80881 0.94037 0.85005 0.14263 0.14875 0.06932 1.17440 0.81415 0.75443 0.53567 0.82005 0.92230 0.86754 0.16422 0.04170 0.14265 1.17446 0.81401 0.74336 0.60282 0.79818 0.87055 0.89063 0.22969 0.02350 0.03322 1.17443 0.81403 0.75796 0.53250 0.75314 0.94777 0.89973 0.22645 0.16055 -0.02407 1.17443 0.81405 0.75679 0.53140 0.75890 0.90246 0.93897 0.23402 -0.07089 0.20826 1.17443 0.81415 0.75794 0.51596 0.75719 0.90969 0.93405 0.23564 -0.05475 0.15790 1.17443 0.81416 0.75682 0.51817 0.76003 0.93404 0.90776 0.23915 0.13322 -0.02249 1.17443 0.81418 0.75662 0.53224 0.75602 0.92906 0.91467 0.23933 0.07703 0.04410 0.51514 0.26732 0.51111 0.26525 0.51116 0.25009 0.51440 0.25225 0.50976 0.22086 0.50399 0.15456 0.51542 0.24735 0.51083 0.21470 0.51305 0.26385 0.50931 0.29939 0.51401 0.25869 0.51463 0.25511 0.50850 0.29664 0.51329 0.26415 0.51540 0.25232 0.51524 0.24888 0.51317 0.22323 0.51377 0.23146 0.51499 0.25273 0.51538 0.25519 0.51549 0.25334 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.172931 -0.294509 -0.258371 -0.095920 -0.357241 0.450851 -0.277347 0.097400 -0.901323 0.170805 -0.334039 -0.349355 -0.616377 -0.613547 -0.234997 -0.237104 -0.180419 -0.242483 -0.248400 -0.202198 -0.215280 -0.237671 0.217542 0.223637 0.238746 0.233348 0.269380 0.341447 0.237237 0.274477 0.223103 0.191302 0.227296 0.230259 0.194862 0.222558 0.232274 0.235875 0.263590 0.254774 0.232283 0.229433 0.231171 0.00000 7.49667498e-01 -1.41337329e-01 -2.35909719e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9055 -0.3592 -0.5996 2.0296 -141.9441 -118.0478 -132.7122 -0.8030 -3.2314 0.8393 -11.0427 12.8536 -1.8109 -0.8030 -3.2314 0.8393 79.9328 44.5546 68.7696 8.5108 -38.3048 18.6888 -1.4718 1.0500 37.0869 13.8318 -4467.4886 -4835.7730 -1256.6169 579.6612 93.3852 615.0071 -87.9114 94.4870 -89.5599 -1530.7965 -940.6714 -1051.2232 35.7717 97.8517 228.3775 0 -1300.4818866 3.703E-9 5.918E-6 -8.2099972,9.5563381,-1.3463409,-0.5970365,-2.4024455,0.6240121 C01 [X(C18H21N1O2S1)] 0.7496675 -0.1413373 -0.2359097 @ -0.000008085 -0.000011005 0.000017792 0.000004483 -0.000011817 -0.000012127 -0.000005195 0.000004005 -0.000009066 0.000004931 -0.000002650 -0.000002635 -0.000002324 0.000004571 -0.000000371 -0.000000250 -0.000006321 0.000007261 -0.000010460 0.000006839 -0.000000597 -0.000005382 -0.000000566 -0.000003766 0.000020345 0.000010329 -0.000017275 0.000008833 0.000002429 0.000027922 0.000000824 0.000005241 0.000005018 -0.000001882 -0.000000280 0.000006539 0.000005484 0.000003269 -0.000002736 -0.000000454 0.000000819 0.000002130 -0.000000535 0.000001127 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0.000001135 -0.000001101 -0.000005678 -0.000001698 -0.000003644 -0.000005613 294.26309999999984 AuxInfo=1/0/N:13,14,22,20,21,15,16,11,18,19,12,5,7,9,6,17,8,10,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,20.1/rA:43SOO1NCC3CC3CC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s2s5;s6;s1s6;s2s3s8;s6;s8;s4;s4;s11;s12s15;s1;s17;s17;s18;s19;s20s21;s5;s5;s7;s7;s9;s9;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000203350 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H21NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.26309999999984 0 1 AuxInfo=1/0/N:13,14,22,20,21,15,16,11,18,19,12,5,7,9,6,17,8,10,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,20.1/rA:43SOO1NCC3CC3CC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s2s5;s6;s1s6;s2s3s8;s6;s8;s4;s4;s11;s12s15;s1;s17;s17;s18;s19;s20s21;s5;s5;s7;s7;s9;s9;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9856.inp" -scrdir="/scratch/" chk=000203350-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 000203350 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000202 0.000050 0.066006 0.026247 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.009602e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1909.5416043577 270 624 270 84 84 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.26309999999984 AuxInfo=1/0/N:13,14,22,20,21,15,16,11,18,19,12,5,7,9,6,17,8,10,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,20.1/rA:43SOO1NCC3CC3CC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s2s5;s6;s1s6;s2s3s8;s6;s8;s4;s4;s11;s12s15;s1;s17;s17;s18;s19;s20s21;s5;s5;s7;s7;s9;s9;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.070118 0.000000 5.294930 2.323411 0.000000 7.545770 3.788791 4.394648 0.000000 6.441578 2.486938 3.344836 1.480754 0.000000 2.876278 2.967813 3.743548 6.711445 5.310654 0.000000 5.118599 1.493953 2.741821 2.473374 1.540010 4.448538 0.000000 3.831293 2.434747 2.434983 5.934125 4.553243 1.432805 3.807123 0.000000 1.934524 2.883255 4.417688 6.525765 5.229296 1.510978 4.209802 2.613842 0.000000 4.292164 1.396608 1.258050 4.543971 3.256734 2.622024 2.456547 1.501298 3.201089 0.000000 3.510670 4.366508 4.868084 8.061528 6.630090 1.422535 5.854090 2.444856 2.501049 3.875485 0.000000 4.974525 3.666251 2.813002 6.764909 5.420725 2.468580 4.887127 1.424876 3.892471 2.452317 2.797940 0.000000 8.659841 4.902086 5.649384 1.476275 2.472433 7.706670 3.747617 7.002660 7.483702 5.720657 9.000456 7.797549 0.000000 8.207032 4.476207 4.333281 1.478579 2.469631 7.328818 3.166597 6.340465 7.333728 4.870648 8.659133 6.967102 2.449837 0.000000 4.742442 5.151536 5.071725 8.679216 7.242388 2.478566 6.600543 2.843234 3.821980 4.336484 1.407647 2.433985 9.616640 9.118440 0.000000 5.363339 4.870098 4.213087 8.102656 6.717579 2.866224 6.192023 2.470031 4.372855 3.777079 2.439623 1.405550 9.073363 8.355302 1.415164 0.000000 1.846980 3.549178 4.423217 6.591491 5.701012 3.559150 4.203396 3.856852 2.914432 3.735760 4.562914 4.997675 7.871433 7.022515 5.569220 5.753531 0.000000 2.838482 3.806979 3.861398 6.768244 5.891756 3.740659 4.435836 3.636883 3.660862 3.502804 4.652042 4.471052 8.150200 6.922198 5.343671 5.262608 1.415137 0.000000 2.825325 3.819905 4.973627 6.153007 5.521579 4.643228 4.009935 4.858772 3.741002 4.379552 5.774649 6.094237 7.396335 6.635702 6.849501 6.987252 1.415830 2.454256 0.000000 4.155622 4.270813 3.908919 6.506098 5.889283 4.912433 4.463682 4.494916 4.872760 3.959003 5.910533 5.201519 7.958513 6.401396 6.475560 6.157701 2.447558 1.414606 2.829547 0.000000 4.146898 4.291814 5.017210 5.876139 5.530948 5.633579 4.052829 5.534735 4.937447 4.759183 6.830977 6.651866 7.197369 6.102084 7.766013 7.685753 2.448826 2.831386 1.414218 2.449231 0.000000 4.675018 4.496596 4.518313 6.058843 5.713345 5.746097 4.279720 5.377384 5.408454 4.568729 6.888873 6.259978 7.486776 5.970826 7.603754 7.321668 2.828396 2.452423 2.451685 1.414322 1.415283 0.000000 6.470080 2.721272 4.072544 2.113599 1.105012 5.288576 2.162463 4.755255 5.077595 3.694136 6.548528 5.698772 2.525718 3.385611 7.249206 6.880610 6.011070 6.399456 5.832814 6.589816 6.053079 6.426002 0.000000 6.774037 2.705418 2.861212 2.170206 1.116246 5.216569 2.181333 4.243027 5.450552 3.001694 6.437910 4.849782 3.005889 2.646196 6.843595 6.149241 6.076883 6.057147 6.120208 6.061454 6.135268 6.101869 1.791169 0.000000 5.370202 2.121318 2.403469 2.751677 2.202250 4.837676 1.102379 4.017158 4.745392 2.560538 6.222053 4.943656 4.196357 2.910492 6.852862 6.305401 4.134581 4.072183 3.943020 3.789912 3.662299 3.576374 3.096152 2.570963 0.000000 4.934716 2.069057 3.733604 2.770271 2.188842 4.815502 1.100158 4.465413 4.221343 3.281280 6.229771 5.690600 3.902173 3.675194 7.150730 6.921668 4.040580 4.573698 3.531823 4.636702 3.626534 4.199631 2.477041 3.100260 1.807695 0.000000 2.420412 3.755085 5.411872 7.221882 5.917912 2.168074 5.044080 3.454825 1.102780 4.167791 2.655628 4.607210 8.035763 8.156037 4.044571 4.852761 3.798770 4.662736 4.521401 5.916109 5.809283 6.405258 5.583002 6.170137 5.699549 4.957430 0.000000 2.480544 2.107921 4.065315 5.536308 4.299866 2.189871 3.278768 2.808968 1.094800 2.863358 3.423867 4.214532 6.474908 6.427528 4.644928 4.964989 2.892386 3.740829 3.351869 4.732487 4.438213 5.026911 4.124138 4.669510 3.937269 3.185315 1.802884 0.000000 3.413123 5.057102 5.843431 8.769045 7.351156 2.168445 6.530560 3.434780 2.653945 4.777683 1.096516 3.894278 9.662586 9.470080 2.168667 3.431598 4.832378 5.139923 6.002103 6.490536 7.193620 7.403168 7.167303 7.269567 6.969584 6.755245 2.407900 3.694467 0.000000 5.801687 3.912876 2.420167 6.496382 5.264061 3.446043 4.880837 2.162625 4.769573 2.572048 3.892297 1.094660 7.540285 6.492318 3.434403 2.179288 5.531199 4.833739 6.521948 5.286271 6.867686 6.312236 5.696224 4.537758 4.779145 5.815518 5.559569 4.919330 4.988547 0.000000 9.440989 5.801661 6.466325 2.118391 3.416054 8.679679 4.516556 7.967383 8.394155 6.625312 10.004451 8.769827 1.105220 2.673336 10.639096 10.076402 8.531653 8.804796 7.920531 8.478766 7.569307 7.861363 3.567636 3.971436 4.814077 4.550169 8.965951 7.358132 10.658820 8.470265 0.000000 9.220693 5.290512 5.770274 2.180708 2.841605 7.936373 4.312671 7.136187 7.894991 5.924737 9.150904 7.762746 1.119530 2.798657 9.632027 8.998594 8.506835 8.686038 8.178184 8.527422 8.021826 8.197092 2.857937 2.974782 4.741453 4.676971 8.429081 6.954375 9.869595 7.422100 1.796832 0.000000 8.417329 4.878404 6.038870 2.122893 2.698834 7.556833 3.874076 7.040560 7.183839 5.879254 8.824639 7.949142 1.104303 3.403103 9.548513 9.155274 7.814681 8.271408 7.307257 8.233733 7.277564 7.752325 2.304577 3.404536 4.554429 3.819554 7.606622 6.154039 9.385644 7.835952 1.786173 1.800863 0.000000 7.594381 4.101468 3.684909 2.131790 2.684775 6.861707 2.840607 5.836165 6.905329 4.340774 8.195636 6.453334 3.407734 1.103040 8.639481 7.858472 6.268858 6.037018 5.928039 5.405088 5.294025 5.001529 3.746743 2.816427 2.227833 3.421533 7.818836 6.064700 9.025641 5.967554 3.676784 3.813719 4.236761 0.000000 8.774429 4.875972 4.375253 2.173830 2.842994 7.554086 3.781338 6.444867 7.755940 5.046853 8.803257 6.867902 2.774410 1.119156 9.108220 8.225758 7.670668 7.453143 7.446604 6.970745 6.974635 6.719405 3.704296 2.583151 3.551001 4.479463 8.568943 6.920360 9.682211 6.269649 3.089752 2.658215 3.799984 1.794268 0.000000 9.012056 5.439227 5.359421 2.121410 3.412972 8.338819 4.039329 7.389656 8.248246 5.905408 9.692201 8.042872 2.690997 1.104808 10.188683 9.436819 7.740743 7.672210 7.197130 7.029532 6.519370 6.422505 4.215473 3.714239 3.741755 4.341872 9.060174 7.302948 10.475732 7.559179 2.438333 3.144542 3.676145 1.784906 1.801351 0.000000 5.455153 6.226053 6.140185 9.750385 8.303979 3.464461 7.684822 3.938799 4.674654 5.431612 2.173920 3.430999 10.652639 10.198994 1.095640 2.184211 6.444144 6.228535 7.757010 7.393539 8.720458 8.561277 8.266690 7.889769 7.947028 8.210629 4.720547 5.576002 2.495857 4.348488 11.687834 10.638252 10.556189 9.727290 10.161873 11.273598 0.000000 6.398030 5.806212 4.843406 8.819098 7.474033 3.961250 7.050253 3.459257 5.467578 4.624706 3.436373 2.172877 9.763902 8.955105 2.185683 1.095045 6.724804 6.101899 7.971067 6.889544 8.590294 8.108207 7.682828 6.792106 7.090328 7.850719 5.924919 6.046767 4.341536 2.516224 10.759836 9.596490 9.913820 8.461432 8.714471 10.036330 2.525659 0.000000 2.962036 4.166774 3.920357 7.392455 6.384557 3.385893 5.034180 3.297123 3.669014 3.557274 4.035266 3.874031 8.751422 7.519882 4.540414 4.465795 2.176185 1.094554 3.443169 2.184685 3.925842 3.447006 6.860829 6.387446 4.713964 5.320384 4.624528 4.013912 4.572672 4.311700 9.479741 9.180255 8.881356 6.646743 7.921622 8.348724 5.358783 5.243575 0.000000 2.935347 4.181395 5.718728 6.366427 5.764259 4.978891 4.351472 5.401266 3.802462 4.982594 6.076218 6.728809 7.468996 7.045007 7.281389 7.565693 2.174699 3.441942 1.095049 3.924537 2.186353 3.448235 5.893778 6.487518 4.511894 3.650996 4.362227 3.343674 6.150928 7.241265 7.977544 8.309271 7.227287 6.468290 7.907153 7.560895 8.151583 8.599161 4.340465 0.000000 5.013503 4.889006 3.983435 6.950993 6.368216 5.418812 5.066911 4.808559 5.636034 4.308340 6.306657 5.232304 8.421739 6.637674 6.649668 6.157127 3.438039 2.175050 3.924844 1.095314 3.443508 2.181516 7.162649 6.379693 4.263247 5.409451 6.698905 5.564914 6.979560 5.149896 8.926855 8.899884 8.809694 5.585016 7.084255 7.263890 7.532497 6.741668 2.511701 5.019821 0.000000 5.001851 4.930028 5.790226 5.880734 5.779644 6.552816 4.420968 6.459588 5.739871 5.571032 7.789184 7.615969 7.112199 6.126234 8.771459 8.693234 3.440690 3.927218 2.176822 3.443493 1.095867 2.182262 6.275243 6.513851 4.069608 3.809265 6.535134 5.122174 8.115413 7.794883 7.342476 8.032109 7.170397 5.401951 7.100796 6.372210 9.736190 9.607823 5.021627 2.516830 4.351330 0.000000 5.770807 5.241533 5.004258 6.197002 6.082723 6.723131 4.782157 6.217232 6.449349 5.277518 7.878684 6.999196 7.620251 5.887193 8.514454 8.114504 3.924228 3.444871 3.444569 2.180088 2.181248 1.095832 6.899018 6.453830 3.927352 4.737959 7.458753 6.010049 8.443427 6.908210 7.864481 8.336200 8.001796 4.876784 6.644431 6.190195 9.481454 8.830978 4.352876 4.355266 2.514017 2.514814 0.000000 C18H21NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.26309999999984 AuxInfo=1/0/N:13,14,22,20,21,15,16,11,18,19,12,5,7,9,6,17,8,10,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,20.1/rA:43SOO1NCC3CC3CC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s2s5;s6;s1s6;s2s3s8;s6;s8;s4;s4;s11;s12s15;s1;s17;s17;s18;s19;s20s21;s5;s5;s7;s7;s9;s9;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3076462 0.1872462 0.1441460 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= 15931 NPrTT= 79925 LenC2= 13943 LenP2D= 43107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.62D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 261 261 261 261 261 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1300.10411503210 -1300.08019355429 0.023921477809 -1300.29554452637 -0.215350972082 -1299.67460935168 0.620935174691 -1300.42906533441 -0.754455982731 -1300.47798995055 -0.048924616140 -1300.48175258693 -0.003762636372 -1300.48187397117 -0.000121384246 -1300.48189689559 -0.000022924415 -1300.48190031860 -0.000003423017 -1300.48186900911 0.000031309488 -1300.48186968073 -0.000000671614 -1300.48186932049 0.000000360239 -1300.48186986665 -0.000000546160 -1300.48186990398 -0.000000037329 -1300.48186990539 -0.000000001409 -1300.48186990552 -0.000000000134 -1300.48186990556 -0.000000000034 -1300.48186991 18 1.294782193272e+03 -6.866367271355e+03 2.361561603820e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441549. IVT= 241024 IEndB= 241024 NGot= 939524096 MDV= 270033668 LenX= 270033668 LenY= 269960327 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= 36585 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679213230. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 4.16D+02 9.76D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.14D+02 2.13D+00. 129 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 4.40D-01 5.73D-02. 129 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 1.47D-04 7.48D-04. 85 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 2.35D-08 1.07D-05. 7 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 2.49D-12 1.28D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 1.18D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 611 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.594 -49.300 210.133 -15.125 -15.405 200.946 435.946 -103.101 355.025 -54.464 -57.445 439.787 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4712.700S Mon Nov 6 17:03:00 2017 -88.07614 -18.80438 -18.75533 -13.99280 -10.02847 -9.94709 -9.93428 -9.93384 -9.93158 -9.92446 -9.92222 -9.91869 -9.91499 -9.91461 -9.91388 -9.91225 -9.91183 -9.91145 -9.91131 -9.91012 -9.90976 -9.90916 -7.67684 -5.70030 -5.69579 -5.68541 -1.00429 -0.92540 -0.83694 -0.79336 -0.78239 -0.72769 -0.70725 -0.69429 -0.68260 -0.67847 -0.65099 -0.63644 -0.61202 -0.59446 -0.56348 -0.54854 -0.54465 -0.52718 -0.52186 -0.50282 -0.47340 -0.45954 -0.44045 -0.43883 -0.42363 -0.41779 -0.41157 -0.40554 -0.40522 -0.39730 -0.39092 -0.38518 -0.37888 -0.37727 -0.37616 -0.37180 -0.36254 -0.34662 -0.34454 -0.33593 -0.33009 -0.32749 -0.32514 -0.32292 -0.31318 -0.30871 -0.30659 -0.30452 -0.29048 -0.27417 -0.25442 -0.23913 -0.23799 -0.22998 -0.22581 -0.21867 -0.19117 -0.16262 -0.08590 -0.05931 -0.04248 -0.04046 -0.00234 0.02539 0.02629 0.04396 0.08383 0.09038 0.09434 0.09542 0.10511 0.10847 0.11343 0.11544 0.12475 0.12780 0.12878 0.13056 0.13481 0.13710 0.14047 0.14186 0.14656 0.15413 0.16000 0.16090 0.17221 0.17323 0.17740 0.18399 0.19010 0.19394 0.19985 0.20719 0.21235 0.21769 0.22081 0.22425 0.23287 0.24438 0.24940 0.25714 0.25750 0.26392 0.27080 0.27441 0.28483 0.29259 0.29721 0.30213 0.30684 0.30832 0.31808 0.32221 0.32497 0.33246 0.33579 0.33972 0.34652 0.35132 0.35318 0.35669 0.36129 0.36497 0.36670 0.37380 0.37537 0.38103 0.38648 0.39083 0.39368 0.40141 0.40907 0.41008 0.41464 0.42032 0.42631 0.43212 0.43807 0.45056 0.45229 0.46241 0.47231 0.47806 0.48323 0.49510 0.51433 0.52750 0.54160 0.55258 0.56305 0.58031 0.58308 0.59854 0.60450 0.61088 0.61471 0.61786 0.62979 0.64413 0.65365 0.66918 0.68494 0.69142 0.70408 0.72728 0.73598 0.75166 0.75622 0.76854 0.78567 0.79653 0.82371 0.84034 0.85961 0.87924 0.89548 0.91109 0.91412 0.92022 0.92510 0.93434 0.94900 0.95242 0.96296 0.98300 0.99062 1.00254 1.01023 1.02011 1.02616 1.03864 1.05769 1.07552 1.08951 1.10465 1.12037 1.12553 1.12991 1.14885 1.16152 1.17902 1.19125 1.20970 1.22295 1.23913 1.24686 1.27267 1.27746 1.31113 1.31621 1.34856 1.37869 1.46982 1.47552 1.50128 1.73826 1.78187 5.16391 5.19968 5.24584 7.49275 22.28179 22.30720 22.49376 22.50037 22.52673 22.54811 22.55307 22.57015 22.59155 22.60161 22.62138 22.63993 22.64969 22.65760 22.67912 22.69927 22.76957 22.77710 31.51680 41.52926 41.57432 191.74320 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.172921 -0.294541 -0.258412 -0.095790 -0.357417 0.450994 -0.277397 0.097141 -0.901457 0.171067 -0.333943 -0.349166 -0.616484 -0.613544 -0.234967 -0.237197 -0.180455 -0.242465 -0.248368 -0.202157 -0.215284 -0.237632 0.217603 0.223671 0.238730 0.233371 0.269393 0.341472 0.237218 0.274382 0.223110 0.191314 0.227329 0.230265 0.194852 0.222551 0.232255 0.235903 0.263561 0.254752 0.232258 0.229420 0.231142 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O N C C C C C C C C C C C C C C C C C C 0.172921 -0.294541 -0.258412 -0.095790 0.083857 0.450994 0.194704 0.097141 -0.290592 0.171067 -0.096725 -0.074784 0.025269 0.034124 -0.002711 -0.001294 -0.180455 0.021097 0.006384 0.030101 0.014136 -0.006489 0.00000 -5.58663451e-01 -5.41801904e-01 -1.78005469e-01 2.53593748e+02 -4.92999125e+01 2.10132536e+02 -1.51249886e+01 -1.54052324e+01 2.00945892e+02 -10.6839 -4.8861 -0.0011 0.0012 0.0018 4.0773 13.8331 21.2247 24.4051 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2417 20.9892 24.2124 26.8633 34.5225 46.6178 55.8582 66.6030 90.4568 99.8267 129.6688 161.0596 192.4672 213.0111 216.9950 245.0544 254.4166 270.2202 297.4890 319.9303 347.3510 354.0400 380.4988 387.9999 405.7567 413.1470 433.9839 463.8026 475.4696 490.6971 529.8316 567.9999 610.7555 612.7281 650.9772 677.8970 683.0143 696.9391 735.2462 754.5898 772.3575 784.9650 801.8043 817.1091 829.2772 852.4984 893.0816 894.7495 906.9076 930.2870 975.5058 980.4767 985.9790 997.8685 1001.2554 1014.7172 1024.2156 1032.0095 1037.4332 1059.3542 1069.0998 1069.7518 1072.7563 1074.8773 1091.0180 1096.8218 1139.8243 1157.8032 1170.6144 1180.0386 1180.3909 1186.9765 1210.5456 1234.3876 1236.7258 1260.1818 1270.2966 1292.8433 1297.2289 1298.3165 1327.6412 1371.0850 1378.0459 1382.5674 1422.4397 1424.1619 1431.8906 1440.4079 1443.0873 1448.3222 1457.7062 1462.1357 1469.0225 1475.7262 1477.2919 1479.6540 1486.8897 1570.3358 1583.9180 1586.5259 1596.5724 1612.7502 2857.0462 2868.7437 2900.2157 3019.4562 3028.3701 3042.7287 3047.5812 3048.1560 3078.5227 3088.4714 3124.5614 3126.6540 3130.5954 3137.4557 3139.6129 3150.0097 3154.1779 3158.5071 3163.2775 3169.5243 3170.0872 5.5551 4.9691 4.3732 2.9083 4.1719 4.9289 4.6918 5.6203 4.5879 2.9117 4.6151 4.1695 2.2198 1.9376 1.4756 1.6981 3.5758 3.9516 4.6104 3.7244 2.6206 3.4996 3.0209 8.8778 2.8387 2.6016 3.5620 3.6219 4.1468 3.3048 5.1284 5.6538 6.4672 4.8366 5.8795 6.6307 4.4920 2.2092 3.0303 1.4948 2.3388 1.7466 1.7684 4.5012 3.2102 1.2492 1.6073 1.6487 6.1574 1.4093 1.3899 1.3947 6.2123 1.3158 1.3429 3.3749 3.5780 2.6372 1.5993 2.1466 1.6198 1.9589 2.3802 2.5106 1.3327 1.9833 1.4875 1.1384 1.0546 1.0681 1.1121 1.6868 2.5319 1.1774 3.3647 1.6888 2.2455 1.4458 1.3243 1.1997 1.3625 9.4639 1.8870 2.9303 1.1409 2.0782 2.2445 1.1292 1.1333 1.1320 2.0511 1.0496 1.0584 1.0556 2.3978 1.0955 1.0542 6.7788 6.2547 6.0601 8.3454 6.6457 1.0564 1.0570 1.0688 1.0732 1.0740 1.0844 1.0652 1.0643 1.1007 1.1003 1.0867 1.0850 1.1085 1.0885 1.0895 1.0929 1.0940 1.0968 1.0996 1.1000 1.1011 0.0006 0.0013 0.0015 0.0012 0.0029 0.0063 0.0086 0.0147 0.0221 0.0171 0.0457 0.0637 0.0484 0.0518 0.0409 0.0601 0.1364 0.1700 0.2404 0.2246 0.1863 0.2584 0.2577 0.7874 0.2754 0.2616 0.3953 0.4590 0.5523 0.4688 0.8482 1.0747 1.4213 1.0699 1.4680 1.7953 1.2347 0.6322 0.9652 0.5015 0.8220 0.6341 0.6698 1.7707 1.3007 0.5349 0.7553 0.7777 2.9838 0.7186 0.7793 0.7900 3.5583 0.7719 0.7932 2.0474 2.2114 1.6548 1.0142 1.4193 1.0908 1.3208 1.6138 1.7090 0.9346 1.4057 1.1386 0.8991 0.8514 0.8763 0.9130 1.4003 2.1860 1.0570 3.0321 1.5801 2.1349 1.4238 1.3130 1.1914 1.4150 10.4821 2.1113 3.3002 1.3601 2.4834 2.7114 1.3803 1.3905 1.3990 2.5679 1.3221 1.3457 1.3544 3.0831 1.4132 1.3731 9.8489 9.2454 8.9872 12.5335 10.1842 5.0808 5.1254 5.2966 5.7646 5.8034 5.9151 5.8288 5.8260 6.1460 6.1836 6.2509 6.2492 6.4010 6.3127 6.3273 6.3892 6.4130 6.4470 6.4828 6.5110 6.5193 0.2498 0.0957 0.4305 0.1922 0.4272 0.8483 1.9870 0.4210 2.1299 0.2991 0.2592 1.0446 1.6165 0.9670 1.5119 1.4644 3.1813 3.8306 1.1321 2.2500 11.3894 19.5397 1.6991 0.8225 0.0566 5.1534 4.7007 1.9982 1.9540 16.4431 0.6906 3.3606 0.1148 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