Gaussian 09 GINC-KIMIK2028 CBGUSER 000283640 EM64L-G09RevD.01 27-Mar-2018 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 280.2563999999998 0 1 AuxInfo=1/0/N:6,7,16,21,14,15,19,20,10,11,17,18,9,4,8,13,5,12,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:39SO1O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s1;s4;s1;s1;s5;s5;s8;s8;s3s9;s12;s10;s11;s14s15;s13;s13;s17;s18;s19s20;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31101.inp" -scrdir="/scratch/" chk=000283640.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 000283640 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 32 16 16 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 31.9720718 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 2 4 6 7 12 5 22 8 9 23 24 25 26 27 28 10 11 12 29 14 30 15 31 13 17 18 16 32 16 33 34 19 35 20 36 21 37 21 38 39 1.4558 1.5768 1.7508 1.7407 1.2199 1.4225 1.0929 1.495 1.3651 1.0996 1.1022 1.0973 1.1096 1.0972 1.0986 1.4028 1.4041 1.4521 1.0899 1.3984 1.0928 1.3968 1.0935 1.5121 1.3997 1.4001 1.3978 1.0884 1.3991 1.0886 1.0883 1.3982 1.0886 1.3982 1.0901 1.3989 1.0877 1.3987 1.0881 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 6 1 1 5 4 4 8 1 1 1 23 23 24 1 1 1 26 26 27 5 5 10 5 5 12 8 8 14 8 8 15 3 3 9 12 12 17 10 10 16 11 11 16 14 14 15 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 6 7 6 7 7 5 22 22 8 9 9 23 24 25 24 25 25 26 27 28 27 28 28 10 11 11 12 29 29 14 30 30 15 31 31 9 13 13 17 18 18 16 32 32 16 33 33 15 34 34 19 35 35 20 36 36 21 37 37 21 38 38 20 39 39 119.9664 106.899 107.2178 107.3403 111.0412 103.0051 127.8655 119.7709 112.3132 116.7393 121.6693 121.5847 113.6122 112.6531 114.2603 103.8402 106.2986 105.2607 112.2968 114.6436 114.1986 103.7955 104.0303 106.8188 120.4337 119.9636 119.5959 126.8833 118.4513 114.6561 120.0956 119.6605 120.1942 120.1039 120.1846 119.7113 125.7904 119.1283 115.0679 120.6607 119.1251 120.2077 120.1235 119.7164 120.1409 120.1301 119.7287 120.1403 119.9303 120.0623 120.0022 119.8065 120.0758 120.1162 119.8163 119.8133 120.369 120.0773 119.9221 120.0006 120.0627 119.8834 120.0532 120.0257 119.9901 119.9839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 6 7 7 2 2 2 4 4 4 7 7 7 2 2 2 4 4 4 6 6 6 1 1 22 22 4 4 9 9 4 4 8 8 5 5 11 11 5 5 10 10 5 5 29 29 8 8 30 30 8 8 31 31 3 3 9 9 12 12 18 18 12 12 17 17 10 10 32 32 11 11 33 33 13 13 35 35 13 13 36 36 17 17 37 37 18 18 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 22 5 22 5 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 8 9 8 9 10 11 10 11 12 29 12 29 14 30 14 30 15 31 15 31 3 13 3 13 16 32 16 32 16 33 16 33 17 18 17 18 19 35 19 35 20 36 20 36 15 34 15 34 14 34 14 34 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 39 -72.7735 104.4336 165.1167 -17.6761 53.234 -129.5588 51.9787 -65.7533 174.1849 -178.099 64.169 -55.8928 -60.8312 -178.5632 61.375 58.4419 -59.701 176.5767 -74.3625 167.4947 43.7723 171.0178 52.8749 -70.8474 1.2147 -179.7131 -176.165 2.9073 -117.5744 63.378 63.3525 -115.6951 175.8066 -5.3649 -5.166 173.6625 179.2249 -3.3331 -1.724 175.7181 -179.5919 0.2598 1.3524 -178.7958 -25.2735 156.0793 155.8599 -22.7874 0.9562 179.3685 -176.4721 1.9403 -0.2112 -179.8735 179.9364 0.2741 -115.8551 63.222 62.8888 -118.0341 179.3737 -0.1706 0.3065 -179.2378 -179.7686 -0.1966 -0.6871 178.8848 0.1934 179.3656 -178.2122 0.96 -0.5659 -179.7386 179.095 -0.0777 0.2323 -179.709 179.7764 -0.1649 0.5295 -179.7802 -179.04 0.6503 -0.3892 179.8102 179.552 -0.2485 0.007 179.8076 -179.6828 0.1178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 234 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= 13861 NPrTT= 69872 LenC2= 12002 LenP2D= 37634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.90D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00350 0.00551 0.01062 0.01159 0.01697 0.01776 0.01899 0.01976 0.02020 0.02042 0.02081 0.02095 0.02098 0.02104 0.02105 0.02106 0.02108 0.02109 0.02111 0.02114 0.02115 0.02120 0.02120 0.02166 0.02245 0.02530 0.03207 0.03508 0.05019 0.06528 0.06621 0.06773 0.06933 0.07054 0.07740 0.08682 0.12772 0.15245 0.15634 0.15882 0.15957 0.15977 0.15992 0.15998 0.15999 0.15999 0.16000 0.16001 0.16006 0.16009 0.16018 0.16052 0.16099 0.16247 0.16644 0.18540 0.21942 0.22000 0.22002 0.22046 0.22659 0.23048 0.23452 0.23640 0.24028 0.24449 0.24989 0.25533 0.27779 0.30058 0.30545 0.32617 0.33126 0.33448 0.33715 0.33809 0.33893 0.34028 0.34209 0.34412 0.34493 0.34518 0.34789 0.34893 0.34981 0.35002 0.35021 0.35041 0.35066 0.35167 0.36088 0.37283 0.40244 0.41633 0.41678 0.41720 0.42265 0.44529 0.45163 0.45439 0.45676 0.45786 0.45965 0.46017 0.46132 0.48491 0.52460 0.55203 0.78319 0.93326 RFO step: Lambda=-7.63517199D-08. 1 2 3 0.00178887 0.00000150 0.00000000 0.00000096 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.16320 3.36607 3.61145 3.63208 2.42645 2.70254 2.06977 2.84383 2.64775 2.07645 2.07680 2.07490 2.07350 2.07888 2.07448 2.68166 2.68110 2.76042 2.07237 2.66384 2.06947 2.67345 2.06830 2.87054 2.68541 2.68458 2.67765 2.07074 2.67029 2.07008 2.07088 2.66961 2.06995 2.66359 2.06954 2.67240 2.07149 2.67568 2.07112 2.07133 2.20923 1.85618 1.83921 1.77391 1.94323 1.79875 2.16965 1.92107 2.14175 2.06349 2.06766 2.14941 1.83220 1.84449 1.90011 1.93886 1.97721 1.96096 1.83798 1.83058 1.88064 1.95336 1.96384 1.98444 2.09373 2.10720 2.08023 2.19950 2.03922 2.04201 2.10318 2.08008 2.09971 2.09858 2.09408 2.09037 2.16209 2.06670 2.05406 2.16181 2.05117 2.06975 2.09738 2.09044 2.09527 2.09952 2.08529 2.09838 2.08739 2.09741 2.09831 2.10562 2.10074 2.07647 2.10953 2.05178 2.12185 2.09804 2.09150 2.09363 2.09620 2.09319 2.09379 2.08713 2.09710 2.09894 -1.24835 1.56287 2.92796 -0.54401 1.02279 -2.44917 0.79996 -1.25104 2.92217 3.13850 1.08750 -1.02247 -1.13031 3.10186 0.99190 1.02253 -1.04121 3.12223 -1.42869 2.79075 0.67100 2.96540 0.90166 -1.21809 -0.19011 3.02665 -2.96114 0.25563 -1.88821 1.18433 1.17445 -2.03620 -3.09136 -0.02767 0.12935 -3.09014 3.06742 -0.09655 -0.00619 3.11303 -3.07589 0.08457 -0.00282 -3.12555 0.08188 -3.08794 -2.98170 0.13167 0.00563 3.13226 -3.11334 0.01329 0.01244 -3.12908 3.13521 -0.00632 -2.84067 0.26780 0.32756 -2.84716 3.11454 0.00192 0.00641 -3.10621 -3.12422 0.00914 -0.01396 3.11941 0.00397 3.13207 -3.12261 0.00549 -0.01298 -3.14107 3.12855 0.00045 0.00567 -3.13124 3.11868 -0.01823 0.00943 -3.13383 -3.12360 0.01633 -0.01035 3.13694 3.12656 -0.00934 0.00286 3.13876 -3.13707 -0.00117 0.00001 -0.00011 -0.00001 0.00005 0.00008 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 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0.00009 0.00006 0.00006 0.00005 0.00009 0.00007 -0.00132 -0.00148 -0.00133 -0.00149 -0.00002 -0.00007 0.00013 0.00009 -0.00003 0.00007 -0.00017 -0.00007 0.00000 -0.00003 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00006 0.00005 0.00000 0.00007 0.00006 -0.00003 -0.00004 -0.00010 0.00001 -0.00005 0.00006 0.00007 -0.00004 0.00008 -0.00003 3.16313 3.36573 3.61115 3.63225 2.42656 2.70248 2.06975 2.84383 2.64778 2.07645 2.07679 2.07490 2.07350 2.07887 2.07447 2.68165 2.68108 2.76031 2.07233 2.66383 2.06947 2.67344 2.06830 2.87045 2.68536 2.68462 2.67764 2.07073 2.67028 2.07008 2.07087 2.66964 2.06994 2.66353 2.06953 2.67235 2.07148 2.67570 2.07111 2.07132 2.20877 1.85618 1.83913 1.77410 1.94354 1.79891 2.16962 1.92119 2.14177 2.06336 2.06769 2.14951 1.83226 1.84455 1.90021 1.93878 1.97716 1.96090 1.83786 1.83055 1.88068 1.95342 1.96389 1.98443 2.09361 2.10728 2.08025 2.19943 2.03913 2.04217 2.10318 2.08007 2.09972 2.09856 2.09406 2.09041 2.16205 2.06660 2.05421 2.16195 2.05108 2.06970 2.09737 2.09045 2.09527 2.09953 2.08530 2.09836 2.08739 2.09742 2.09829 2.10564 2.10090 2.07630 2.10957 2.05169 2.12190 2.09806 2.09143 2.09368 2.09620 2.09319 2.09379 2.08710 2.09713 2.09894 -1.24826 1.56330 2.92817 -0.54345 1.02262 -2.44900 0.79913 -1.25185 2.92136 3.13724 1.08627 -1.02371 -1.13112 3.10108 0.99111 1.02127 -1.04247 3.12097 -1.42952 2.78992 0.67019 2.96416 0.90042 -1.21931 -0.19053 3.02633 -2.96197 0.25490 -1.88753 1.18481 1.17502 -2.03583 -3.09136 -0.02762 0.12947 -3.08998 3.06725 -0.09680 -0.00616 3.11298 -3.07574 0.08469 -0.00288 -3.12564 0.08057 -3.08923 -2.98304 0.13034 0.00563 3.13223 -3.11325 0.01335 0.01250 -3.12904 3.13530 -0.00624 -2.84199 0.26632 0.32623 -2.84864 3.11452 0.00185 0.00654 -3.10613 -3.12425 0.00921 -0.01413 3.11933 0.00397 3.13204 -3.12259 0.00548 -0.01301 -3.14107 3.12853 0.00047 0.00567 -3.13130 3.11873 -0.01823 0.00950 -3.13377 -3.12363 0.01629 -0.01045 3.13694 3.12651 -0.00928 0.00293 3.13872 -3.13699 -0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000014 0.009164 0.001789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.529991e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 2 4 6 7 12 5 22 8 9 23 24 25 26 27 28 10 11 12 29 14 30 15 31 13 17 18 16 32 16 33 34 19 35 20 36 21 37 21 38 39 1.6739 1.7812 1.9111 1.922 1.284 1.4301 1.0953 1.5049 1.4011 1.0988 1.099 1.098 1.0972 1.1001 1.0978 1.4191 1.4188 1.4608 1.0967 1.4096 1.0951 1.4147 1.0945 1.519 1.4211 1.4206 1.417 1.0958 1.4131 1.0954 1.0959 1.4127 1.0954 1.4095 1.0952 1.4142 1.0962 1.4159 1.096 1.0961 -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 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 2 2 2 4 4 6 1 1 5 4 4 8 1 1 1 23 23 24 1 1 1 26 26 27 5 5 10 5 5 12 8 8 14 8 8 15 3 3 9 12 12 17 10 10 16 11 11 16 14 14 15 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 6 7 6 7 7 5 22 22 8 9 9 23 24 25 24 25 25 26 27 28 27 28 28 10 11 11 12 29 29 14 30 30 15 31 31 9 13 13 17 18 18 16 32 32 16 33 33 15 34 34 19 35 35 20 36 36 21 37 37 21 38 38 20 39 39 126.5793 106.3514 105.3791 101.6374 111.3391 103.061 124.3121 110.0689 122.7134 118.2295 118.4683 123.1524 104.9774 105.6816 108.8685 111.0885 113.286 112.3547 105.3082 104.8845 107.7527 111.9194 112.5198 113.7001 119.9616 120.7334 119.1884 126.0219 116.8388 116.9985 120.5033 119.1799 120.3043 120.24 119.9821 119.7691 123.8788 118.4131 117.6889 123.8625 117.5231 118.588 120.1712 119.7732 120.05 120.2936 119.4782 120.2282 119.5986 120.1728 120.2241 120.643 120.3635 118.9731 120.8671 117.5582 121.5729 120.209 119.8341 119.9563 120.1032 119.9312 119.9655 119.5839 120.1552 120.2601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 6 7 7 2 2 2 4 4 4 7 7 7 2 2 2 4 4 4 6 6 6 1 1 22 22 4 4 9 9 4 4 8 8 5 5 11 11 5 5 10 10 5 5 29 29 8 8 30 30 8 8 31 31 3 3 9 9 12 12 18 18 12 12 17 17 10 10 32 32 11 11 33 33 13 13 35 35 13 13 36 36 17 17 37 37 18 18 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 22 5 22 5 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 8 9 8 9 10 11 10 11 12 29 12 29 14 30 14 30 15 31 15 31 3 13 3 13 16 32 16 32 16 33 16 33 17 18 17 18 19 35 19 35 20 36 20 36 15 34 15 34 14 34 14 34 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 -71.525 89.546 167.7595 -31.1695 58.6017 -140.3274 45.8346 -71.6796 167.4283 179.823 62.3089 -58.5832 -64.7621 177.7237 56.8316 58.5869 -59.6569 178.8904 -81.858 159.8981 38.4454 169.9051 51.6612 -69.7914 -10.8925 173.4146 -169.6607 14.6463 -108.1863 67.8574 67.2909 -116.6654 -177.1217 -1.5852 7.4113 -177.0522 175.7501 -5.5316 -0.3547 178.3635 -176.2353 4.8455 -0.1614 -179.0806 4.6913 -176.9257 -170.8388 7.5442 0.3226 179.4651 -178.3811 0.7613 0.7128 -179.2833 179.6342 -0.3618 -162.7583 15.3437 18.768 -163.13 178.4501 0.1102 0.367 -177.9728 -179.0049 0.5237 -0.7998 178.7288 0.2275 179.4546 -178.9126 0.3145 -0.7436 -179.9703 179.2525 0.0258 0.3247 -179.407 178.6873 -1.0444 0.5401 -179.555 -178.9693 0.9355 -0.5928 179.7332 179.1386 -0.5354 0.164 179.8377 -179.7408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.2563999999998 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5.350955 2.172995 3.922354 5.238755 6.489090 1.095789 3.440126 2.182552 7.403343 7.016743 8.618109 8.289509 9.020131 6.633170 7.797471 8.102095 7.269819 3.949768 5.559809 4.520854 6.344485 2.506402 5.016758 0.000000 4.820717 4.286231 5.230092 5.265416 4.713437 6.677832 4.611549 3.445180 5.745751 3.918761 2.174097 5.957360 7.425417 3.441648 1.095441 2.180668 8.498423 7.927127 9.820972 9.327386 10.195478 6.232409 6.833167 7.121975 7.221123 3.614719 5.142138 5.332763 6.683857 5.013496 2.497224 4.349889 0.000000 5.935952 5.971328 5.409471 6.202276 5.440829 7.709799 4.984643 3.937943 6.353762 3.442935 3.446100 6.320159 7.731539 2.183930 2.180971 1.095861 8.822771 8.149309 10.100458 9.516563 10.417338 7.285971 7.900320 8.384374 7.940635 3.910322 5.581020 5.325317 7.398439 4.350197 4.346567 2.516470 2.516191 0.000000 6.292409 7.502797 4.076947 4.520023 3.988639 6.832713 7.156545 5.175691 2.716304 5.506431 6.332144 2.838823 2.189269 6.850704 7.530888 7.761589 1.095371 3.442717 2.166725 3.919070 3.435369 4.243037 7.917641 6.645311 6.517913 7.345062 8.134054 6.690663 2.064529 4.922072 6.463018 7.333770 8.434705 8.799543 0.000000 7.916660 8.571716 2.429165 6.423789 5.118957 9.282102 8.492028 5.291948 4.077494 5.423572 5.942381 2.656042 2.158029 6.172928 6.626661 6.740944 3.423439 1.095151 3.915762 2.191466 3.450967 6.725824 10.202111 9.238286 9.288301 8.090003 9.571001 8.323138 4.566722 5.270455 6.199987 6.583311 7.327580 7.510943 4.333197 0.000000 8.749081 9.906116 5.829774 6.977119 6.425753 9.164072 9.637223 7.532142 5.080955 7.762012 8.641871 4.767777 3.452390 9.023196 9.789549 9.967901 2.176725 3.917185 1.096183 3.440264 2.179370 6.590736 10.261003 8.867122 8.808108 9.814652 10.609874 9.128510 4.456038 7.105239 8.739384 9.390171 10.666874 10.957304 2.488706 5.011777 0.000000 10.014995 10.771130 4.852050 8.369199 7.214179 11.143556 10.703514 7.646652 5.950171 7.739214 8.393657 4.688562 3.451926 8.556176 9.146234 9.230855 3.920046 2.174745 3.439904 1.095989 2.180870 8.435550 12.144948 10.975991 11.049943 10.421122 11.785209 10.421750 6.062653 7.386393 8.577716 8.852742 9.847665 9.987300 5.015040 2.529873 4.347424 0.000000 10.351743 11.326158 6.133513 8.584102 7.717238 11.088955 11.174450 8.533771 6.322715 8.677933 9.494341 5.461749 3.944651 9.740493 10.470794 10.592206 3.444080 3.442240 2.181439 2.184126 1.096101 8.377315 12.164170 10.815987 10.845250 11.134998 12.217984 10.749607 6.017910 8.117634 9.620122 10.040157 11.271852 11.472205 4.338067 4.362019 2.512179 2.515688 0.000000 0.4814054 0.1475950 0.1218407 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= 246 247 247 247 247 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 13861 NPrTT= 69872 LenC2= 11826 LenP2D= 36898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.79D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 245 246 246 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1243.10886769280 -1242.54347072633 0.565396966468 -1242.86986648509 -0.326395758752 -1243.38043508606 -0.510568600978 -1243.67105440257 -0.290619316506 -1243.70949750503 -0.038443102465 -1243.72027458544 -0.010777080409 -1243.72267860245 -0.002404017005 -1243.72314653007 -0.000467927619 -1243.72320896459 -0.000062434519 -1243.72321539618 -0.000006431593 -1243.72312311894 0.000092277236 -1243.72312328860 -0.000000169658 -1243.72312348754 -0.000000198943 -1243.72312374760 -0.000000260054 -1243.72312378410 -0.000000036505 -1243.72312378735 -0.000000003250 -1243.72312378750 -0.000000000150 -1243.72312378754 -0.000000000036 -1243.72312378754 -0.000000000002 -1243.72312379 20 1.240617275211e+03 -6.396813621023e+03 2.171400031932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.08548645e+00 2.23773972e+00 5.08772574e-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 16 8 8 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 -0.007443367 0.049301895 0.088673108 -0.075585240 -0.080912200 -0.170423102 -0.014204888 -0.071833299 0.038721979 0.128791173 0.022375848 0.021389051 -0.026143614 -0.014736264 0.002230956 -0.016760932 0.078061965 0.006640886 -0.039385345 -0.046104046 0.067822140 0.008338565 0.004996711 0.001827106 0.018409424 0.010243595 0.003940125 0.003337618 0.001251143 0.011665178 -0.000779226 0.006105002 -0.011637452 0.020577476 0.057800869 -0.033729522 -0.012160976 0.000534312 0.001513266 0.000257010 -0.002356903 0.009966055 -0.003956304 -0.005903339 -0.007719912 -0.005720564 -0.009746918 -0.001130838 -0.001406897 0.006643691 0.001966035 -0.000823488 -0.008591146 -0.002836373 0.004287520 0.007486750 0.004144555 0.003049112 -0.006923952 -0.005332471 0.010311948 0.002403957 -0.002503455 -0.010109021 0.005436298 -0.003635556 -0.001977254 -0.013445004 -0.000125699 0.006631064 -0.008868672 -0.003429643 0.003218508 -0.004386193 0.005670798 0.005377687 0.006550007 -0.008586619 -0.002759376 0.007766777 -0.009313137 0.005364785 0.007338438 -0.002119797 0.001642420 0.005338400 -0.003586916 -0.002797044 0.000367857 -0.000427100 0.000618461 -0.000068535 -0.000117015 -0.000018125 -0.002339718 0.004279009 -0.001951027 -0.001813720 -0.003873711 -0.002333509 -0.004898191 0.000277197 -0.002578865 0.003441845 0.003284400 -0.002329719 -0.002745763 -0.000850265 0.003041867 0.004472296 0.002247286 0.002665180 -0.003275202 -0.003474380 0.005304961 0.001031408 -0.001406169 0.170423102 0.029168533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1243.82157781737 -1243.82165509936 -0.000077281994 -1243.82174714232 -0.000092042957 -1243.82174385170 0.000003290620 -1243.82174798425 -0.000004132551 -1243.82174788851 0.000000095738 -1243.82174810882 -0.000000220310 -1243.82174812000 -0.000000011180 -1243.82174812249 -0.000000002489 -1243.82174812267 -0.000000000180 -1243.82174812271 -0.000000000038 -1243.82174812272 -0.000000000012 -1243.82174812 12 1.238417050676e+03 -6.286643424808e+03 2.117983883293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 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 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 -88.282047 -18.753394 -18.707294 -9.973131 -9.962153 -9.952195 -9.936222 -9.929770 -9.917676 -9.904998 -9.903910 -9.903253 -9.902705 -9.901244 -9.900577 -9.900561 -9.899961 -9.899591 -9.896836 -9.890378 -9.883204 -7.875723 -5.894650 -5.893750 -5.893094 -0.922807 -0.899463 -0.791149 -0.774809 -0.765580 -0.735092 -0.698504 -0.680406 -0.673879 -0.671001 -0.664696 -0.655031 -0.599973 -0.556916 -0.547442 -0.541177 -0.533424 -0.508496 -0.483419 -0.469850 -0.461514 -0.451266 -0.441327 -0.436751 -0.424772 -0.414938 -0.407621 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26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 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 0.74098 1.22745 0.97705 1.00646 1.10129 0.69556 1.79852 1.79677 1.79775 0.20898 0.21025 0.20940 0.71800 0.68601 0.70491 0.47859 0.50905 0.47919 1.13291 0.85894 0.97638 1.02451 1.10996 1.18981 0.93911 0.45651 0.49888 0.36017 1.13253 0.85917 0.97138 0.87820 1.31805 1.05015 0.99741 0.44640 0.23677 0.37635 1.17431 0.81400 0.72658 0.76324 0.71711 0.93137 0.97846 0.02301 0.18910 0.41485 1.17445 0.81381 0.76334 0.38861 0.93306 0.89549 0.73867 -0.13299 -0.30511 0.16607 1.17432 0.81423 0.73454 0.78778 0.95811 0.75539 0.96825 0.21708 0.10854 0.20486 1.17435 0.81418 0.73629 0.79964 0.91073 0.93610 0.82387 0.18849 0.22000 0.12515 1.17436 0.81382 0.75048 0.49208 0.81617 0.86990 0.90905 0.15476 -0.08176 -0.17351 1.17428 0.81394 0.73679 0.59260 0.88637 0.91276 0.84288 0.03674 0.19403 0.31602 1.17440 0.81396 0.75416 0.55609 0.82280 0.87351 0.90915 0.18950 0.12030 0.16517 1.17439 0.81399 0.75205 0.56018 0.80911 0.88056 0.92276 0.16879 0.09436 0.20666 1.17456 0.81373 0.78221 0.37156 0.91907 0.86256 0.70709 0.05098 0.04923 0.19201 1.17441 0.81383 0.75581 0.46528 0.90952 0.90288 0.77565 -0.09813 -0.19904 0.18733 1.17441 0.81415 0.75527 0.51975 0.81509 0.87183 0.91827 0.14563 0.08416 0.12819 1.17441 0.81415 0.75488 0.52718 0.82100 0.87215 0.91166 0.20755 0.08509 0.06719 1.17442 0.81417 0.75451 0.54097 0.81869 0.88583 0.89629 0.18856 0.17744 -0.00130 1.17439 0.81399 0.75254 0.55613 0.92875 0.90861 0.77106 0.08285 0.14027 0.23492 1.17440 0.81400 0.75421 0.56421 0.91821 0.93620 0.75014 0.03667 0.20448 0.22482 1.17441 0.81412 0.75319 0.52728 0.91430 0.91686 0.77428 -0.00503 0.14036 0.23985 1.17441 0.81413 0.75449 0.52938 0.92873 0.90887 0.76751 0.06046 0.06206 0.23360 1.17443 0.81414 0.75690 0.53009 0.93618 0.89897 0.76174 0.14220 0.00177 0.22148 0.50513 0.23020 0.50155 0.22272 0.50176 0.20960 0.50209 0.22876 0.49738 0.17069 0.50346 0.23069 0.50176 0.23016 0.51683 0.27662 0.51536 0.23598 0.51247 0.21113 0.51600 0.25720 0.51555 0.25225 0.51585 0.25573 0.51830 0.25873 0.50981 0.21213 0.51663 0.26199 0.51619 0.25816 0.51621 0.25791 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 S O O 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 0.653789 -0.547171 -0.266408 -0.732042 0.564610 -0.723109 -0.728793 0.274650 -0.506411 -0.379045 -0.382846 0.076974 0.312454 -0.226770 -0.235253 -0.249592 -0.363526 -0.377354 -0.249620 -0.233641 -0.237915 0.264671 0.275731 0.288644 0.269141 0.331937 0.265848 0.268078 0.206552 0.248660 0.276394 0.226798 0.232198 0.228422 0.222968 0.278062 0.221385 0.225646 0.225885 0.00000 -1.81888843e+00 2.29098731e+00 1.50046855e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6232 5.8231 3.8138 8.3563 -111.9426 -110.1218 -136.0636 -7.1871 -15.1081 3.8384 7.4334 9.2542 -16.6876 -7.1871 -15.1081 3.8384 116.0821 -13.5016 4.1794 -39.9870 16.7253 60.7038 29.6302 -44.1983 1.7188 -7.6674 -8022.5788 -2233.6771 -619.4126 -62.7493 -401.3170 -4.4777 77.6668 -164.2114 119.6466 -1524.9785 -1748.4023 -507.1561 196.0934 -37.6138 74.8514 0 -1243.8217481 4.938E-9 2.47E-5 5.5265509,6.8802638,-12.4068147,-5.3434693,-11.2324913,2.8537486 C01 [X(C18H18O2S1)] -1.8188884 2.2909873 1.5004686 @ 0.000115461 0.000061828 0.000054478 0.000022749 -0.000026706 -0.000018229 -0.000011018 -0.000076292 0.000009976 -0.000076247 -0.000031852 -0.000080590 -0.000032569 0.000010061 0.000003712 -0.000005701 -0.000018017 -0.000019494 -0.000036543 -0.000033706 0.000037141 -0.000015588 -0.000006627 -0.000037945 0.000049185 -0.000015890 0.000015876 -0.000004391 0.000011473 0.000014781 -0.000001328 -0.000002636 0.000009617 0.000018748 0.000119618 -0.000023583 -0.000029107 -0.000019881 -0.000015214 0.000001114 0.000000489 0.000002991 0.000004501 0.000001494 0.000004367 0.000001989 0.000001408 0.000002667 -0.000008435 -0.000004093 0.000000019 0.000014748 0.000000011 0.000006219 0.000017818 -0.000000975 0.000002962 -0.000012161 -0.000008757 0.000004537 -0.000005749 0.000019049 0.000002866 -0.000006943 0.000003851 0.000021023 0.000001792 0.000001619 -0.000010853 0.000003428 -0.000001976 -0.000000368 -0.000007280 -0.000000674 0.000000329 -0.000001227 0.000002109 -0.000012876 0.000005109 0.000010263 -0.000000676 0.000001849 -0.000003298 -0.000003218 -0.000003355 -0.000000145 0.000007263 0.000004683 0.000002316 -0.000002674 0.000002823 0.000000396 0.000003483 -0.000000582 0.000000920 0.000000527 0.000002371 -0.000004945 0.000002884 0.000000100 0.000000637 0.000000831 -0.000003275 0.000003189 0.000001047 -0.000000115 0.000002116 0.000010570 -0.000005883 0.000001427 0.000002854 -0.000000072 0.000003780 0.000000793 -0.000000899 -0.000001585 0.000001912 280.2563999999998 AuxInfo=1/0/N:6,7,16,21,14,15,19,20,10,11,17,18,9,4,8,13,5,12,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:39SO1O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s1;s4;s1;s1;s5;s5;s8;s8;s3s9;s12;s10;s11;s14s15;s13;s13;s17;s18;s19s20;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000283640 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H18O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.2563999999998 0 1 AuxInfo=1/0/N:6,7,16,21,14,15,19,20,10,11,17,18,9,4,8,13,5,12,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:39SO1O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s1;s4;s1;s1;s5;s5;s8;s8;s3s9;s12;s10;s11;s14s15;s13;s13;s17;s18;s19s20;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32045.inp" -scrdir="/scratch/" chk=000283640-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 000283640 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 32 16 16 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 31.9720718 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 0.000052 0.117448 0.027700 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.444924e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1686.4207469804 254 588 254 79 79 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 0 280.2563999999998 AuxInfo=1/0/N:6,7,16,21,14,15,19,20,10,11,17,18,9,4,8,13,5,12,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:39SO1O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s1;s4;s1;s1;s5;s5;s8;s8;s3s9;s12;s10;s11;s14s15;s13;s13;s17;s18;s19s20;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.673893 0.000000 5.727856 6.425705 0.000000 1.781247 3.086820 4.418536 0.000000 2.844298 3.879130 3.002611 1.430122 0.000000 1.911096 2.873221 7.251233 2.863298 4.249570 0.000000 1.922012 2.864000 6.120331 3.059177 3.633168 3.001099 0.000000 3.160529 3.887704 2.889168 2.519112 1.504890 4.906656 3.305182 0.000000 4.111587 5.136889 2.423554 2.432839 1.401129 5.248848 4.964334 2.556177 0.000000 4.096748 4.987400 3.055643 3.524001 2.532102 5.703113 3.602527 1.419075 3.263963 0.000000 3.283285 3.349596 3.653616 3.219272 2.541630 5.187166 3.511518 1.418776 3.622757 2.447540 0.000000 5.388235 6.269841 1.284022 3.820722 2.550346 6.669344 6.028214 3.088191 1.460752 3.462180 4.067249 0.000000 6.660299 7.594789 2.410873 4.968001 3.883453 7.724183 7.392940 4.594446 2.550170 4.863903 5.570147 1.519025 0.000000 4.925387 5.537967 3.914040 4.729657 3.829254 6.603607 4.048624 2.455933 4.608905 1.409641 2.826617 4.621935 5.999974 0.000000 4.282053 4.134449 4.391173 4.513513 3.838506 6.173536 3.977434 2.456852 4.870310 2.823378 1.414731 5.088234 6.582470 2.445889 0.000000 5.006961 5.176682 4.511463 5.138304 4.345079 6.815153 4.222250 2.842096 5.277215 2.450013 2.452551 5.328226 6.777383 1.416952 1.413058 0.000000 6.954669 8.047822 3.708148 5.179744 4.402541 7.690173 7.785174 5.410709 3.018767 5.692424 6.498235 2.594690 1.421057 6.948601 7.621500 7.825587 0.000000 7.860173 8.655927 2.807650 6.235792 5.045597 9.044546 8.533474 5.502050 3.811301 5.673076 6.316656 2.513963 1.420619 6.605774 7.160936 7.299592 2.443269 0.000000 8.326962 9.409634 4.858691 6.546674 5.812368 8.960691 9.177208 6.801806 4.424296 7.025436 7.865859 3.880529 2.462019 8.235241 8.961146 9.133805 1.412698 2.821060 0.000000 9.094487 9.930975 4.210231 7.408387 6.311523 10.144944 9.818959 6.872918 4.997128 7.009767 7.713376 3.825672 2.461611 7.948108 8.570024 8.685985 2.824061 1.409514 2.445771 0.000000 9.305495 10.273738 5.065265 7.546676 6.639104 10.112458 10.111253 7.438558 5.249328 7.604494 8.402052 4.365816 2.848552 8.682618 9.385537 9.521281 2.450718 2.448162 1.414175 1.415910 0.000000 2.389855 3.577001 4.998765 1.095274 2.222146 2.780552 3.906157 3.533465 2.721338 4.532613 4.196258 4.174485 5.063112 5.790472 5.537528 6.217640 5.017564 6.388907 6.293882 7.431126 7.395067 0.000000 2.438253 2.905177 8.089548 3.794615 5.116399 1.098811 3.138678 5.556702 6.220753 6.311240 5.639998 7.608614 8.732590 7.038099 6.453823 7.104720 8.758463 10.025827 10.043805 11.164109 11.177142 3.826285 0.000000 2.448561 3.132112 7.383199 3.006567 4.426054 1.098993 3.945474 5.303340 5.245592 6.264172 5.547282 6.690277 7.625058 7.263846 6.665035 7.443883 7.505553 8.941387 8.712048 9.973135 9.875410 2.563381 1.812228 0.000000 2.493006 3.796111 7.290396 3.021046 4.342625 1.097990 3.122389 5.068978 5.222816 5.651349 5.609240 6.636241 7.605095 6.612828 6.586523 7.035895 7.446799 8.973254 8.680029 10.019456 9.894080 2.907652 1.834902 1.825175 0.000000 2.451864 2.999448 5.669308 3.399153 3.581700 3.931127 1.097246 2.814751 4.939234 3.030761 2.779734 5.801829 7.253528 3.203212 2.975715 3.178295 7.837612 8.267118 9.244158 9.609705 10.051513 4.395208 4.063691 4.771814 4.151303 0.000000 2.447568 3.002691 7.197918 3.915910 4.658430 3.015229 1.100095 4.352309 5.995001 4.652915 4.367197 7.102514 8.458834 4.943411 4.685860 4.959506 8.808045 9.612802 10.192484 10.894253 11.160699 4.622952 2.760843 4.034271 3.223594 1.820815 0.000000 2.487146 3.790195 6.006310 3.093080 3.596604 3.231531 1.097770 3.423543 4.772782 3.423664 4.021655 5.821523 7.091136 4.013111 4.542400 4.537097 7.370337 8.278023 8.726846 9.505886 9.710569 3.885441 3.556082 4.197435 2.969733 1.825301 1.840146 0.000000 4.368536 5.465439 3.361564 2.593146 2.133836 5.138506 5.446153 3.521582 1.096652 4.250185 4.533141 2.188812 2.693954 5.629631 5.848102 6.312581 2.642255 4.063505 3.978703 5.034373 5.005073 2.419223 6.186368 4.964562 5.049963 5.610801 6.406099 5.200197 0.000000 4.537063 5.682514 3.098198 3.695650 2.728954 5.901673 4.042375 2.174494 3.128146 1.095118 3.436800 3.274994 4.483111 2.178136 3.918213 3.444166 5.150447 5.364032 6.432740 6.606403 7.074088 4.575589 6.606650 6.455020 5.655581 3.707648 5.104134 3.568371 4.000591 0.000000 3.152343 2.837314 4.103350 3.173724 2.758123 4.986488 3.891374 2.182399 3.780363 3.441823 1.094500 4.353334 5.776433 3.921056 2.176464 3.441445 6.646416 6.533213 7.990699 7.892509 8.543066 3.976662 5.420751 5.165194 5.581443 3.332203 4.625971 4.538075 4.534367 4.343282 0.000000 5.816345 6.524217 4.505267 5.597035 4.703198 7.379017 4.725735 3.446170 5.350955 2.172995 3.922353 5.238754 6.489089 1.095789 3.440125 2.182551 7.403342 7.016743 8.618110 8.289509 9.020131 6.633170 7.797471 8.102095 7.269819 3.949769 5.559810 4.520854 6.344485 2.506402 5.016758 0.000000 4.820717 4.286231 5.230092 5.265416 4.713437 6.677832 4.611549 3.445181 5.745751 3.918761 2.174097 5.957359 7.425417 3.441648 1.095441 2.180668 8.498422 7.927127 9.820973 9.327387 10.195478 6.232409 6.833166 7.121974 7.221122 3.614719 5.142138 5.332763 6.683857 5.013496 2.497224 4.349889 0.000000 5.935952 5.971328 5.409470 6.202276 5.440829 7.709799 4.984642 3.937944 6.353762 3.442935 3.446100 6.320158 7.731539 2.183930 2.180971 1.095861 8.822770 8.149309 10.100458 9.516563 10.417338 7.285972 7.900320 8.384374 7.940635 3.910322 5.581021 5.325317 7.398438 4.350197 4.346568 2.516470 2.516191 0.000000 6.292409 7.502798 4.076948 4.520022 3.988640 6.832713 7.156545 5.175690 2.716305 5.506431 6.332144 2.838824 2.189269 6.850704 7.530889 7.761589 1.095372 3.442717 2.166725 3.919070 3.435369 4.243037 7.917641 6.645312 6.517912 7.345061 8.134054 6.690663 2.064530 4.922071 6.463018 7.333770 8.434705 8.799543 0.000000 7.916660 8.571716 2.429165 6.423789 5.118957 9.282102 8.492028 5.291947 4.077495 5.423572 5.942381 2.656042 2.158029 6.172928 6.626661 6.740944 3.423439 1.095151 3.915762 2.191466 3.450967 6.725824 10.202111 9.238286 9.288300 8.090003 9.571001 8.323138 4.566722 5.270455 6.199987 6.583311 7.327581 7.510942 4.333197 0.000000 8.749081 9.906117 5.829775 6.977119 6.425754 9.164072 9.637223 7.532142 5.080955 7.762012 8.641871 4.767778 3.452391 9.023196 9.789549 9.967901 2.176726 3.917185 1.096183 3.440265 2.179371 6.590736 10.261003 8.867122 8.808108 9.814652 10.609875 9.128510 4.456039 7.105239 8.739384 9.390171 10.666874 10.957304 2.488706 5.011777 0.000000 10.014995 10.771130 4.852050 8.369199 7.214179 11.143556 10.703514 7.646652 5.950172 7.739214 8.393656 4.688563 3.451927 8.556175 9.146234 9.230855 3.920046 2.174745 3.439904 1.095989 2.180870 8.435550 12.144948 10.975992 11.049942 10.421122 11.785209 10.421750 6.062653 7.386393 8.577716 8.852741 9.847665 9.987299 5.015040 2.529873 4.347425 0.000000 10.351743 11.326158 6.133513 8.584101 7.717239 11.088955 11.174450 8.533770 6.322715 8.677933 9.494340 5.461749 3.944652 9.740493 10.470794 10.592205 3.444081 3.442240 2.181438 2.184125 1.096100 8.377315 12.164170 10.815987 10.845249 11.134998 12.217984 10.749608 6.017911 8.117633 9.620122 10.040157 11.271852 11.472204 4.338067 4.362019 2.512179 2.515689 0.000000 C18H18O2S 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 0 280.2563999999998 AuxInfo=1/0/N:6,7,16,21,14,15,19,20,10,11,17,18,9,4,8,13,5,12,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:39SO1O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s1;s4;s1;s1;s5;s5;s8;s8;s3s9;s12;s10;s11;s14s15;s13;s13;s17;s18;s19s20;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4814054 0.1475951 0.1218407 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= 13861 NPrTT= 69872 LenC2= 11826 LenP2D= 36898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.79D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 246 246 246 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1243.14735702536 -1241.71622721427 1.431129811092 -1243.11761762137 -1.401390407100 -1241.47893192443 1.638685696939 -1243.78316228373 -2.304230359296 -1243.75973365559 0.023428628142 -1243.81513467659 -0.055401021001 -1243.82161062125 -0.006475944665 -1243.82158315288 0.000027468373 -1243.82177888040 -0.000195727517 -1243.82179115035 -0.000012269955 -1243.82179929377 -0.000008143420 -1243.82168092326 0.000118370509 -1243.82168121939 -0.000000296126 -1243.82168113079 0.000000088596 -1243.82168153811 -0.000000407315 -1243.82168161343 -0.000000075318 -1243.82168161875 -0.000000005326 -1243.82168161934 -0.000000000587 -1243.82168161963 -0.000000000288 -1243.82168161962 0.000000000007 -1243.82168162 21 1.238417354468e+03 -6.286643842571e+03 2.117984059503e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 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= 32385 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712472. 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= 32385 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= 1.38D-14 1.00D-09 XBig12= 1.52D+03 2.59D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 6.18D+02 4.72D+00. 117 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 2.38D+00 1.65D-01. 117 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 9.94D-04 2.23D-03. 92 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.68D-07 2.40D-05. 9 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 1.35D-11 3.30D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 2.22D-15 5.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 572 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.162 -6.438 240.759 -7.769 -10.613 152.559 779.683 -40.371 506.523 -76.331 -35.526 343.600 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3641.300S 2018-03-27T05:37:07.000+02:00 -88.28205 -18.75340 -18.70730 -9.97313 -9.96216 -9.95219 -9.93621 -9.92976 -9.91766 -9.90499 -9.90390 -9.90325 -9.90269 -9.90124 -9.90058 -9.90056 -9.89996 -9.89959 -9.89684 -9.89038 -9.88320 -7.87573 -5.89465 -5.89375 -5.89310 -0.92281 -0.89946 -0.79115 -0.77480 -0.76558 -0.73509 -0.69851 -0.68041 -0.67388 -0.67100 -0.66470 -0.65503 -0.59997 -0.55691 -0.54744 -0.54117 -0.53342 -0.50849 -0.48341 -0.46984 -0.46151 -0.45127 -0.44133 -0.43674 -0.42477 -0.41494 -0.40762 -0.40032 -0.39877 -0.39423 -0.39045 -0.38723 -0.38172 -0.36936 -0.36305 -0.36129 -0.35382 -0.33309 -0.32443 -0.31514 -0.30366 -0.29861 -0.29757 -0.29543 -0.28359 -0.26514 -0.23452 -0.22931 -0.22239 -0.22015 -0.21785 -0.21100 -0.16594 -0.16451 -0.08513 -0.07448 -0.06258 -0.03969 -0.03485 -0.03129 -0.02738 0.00096 0.03052 0.04660 0.05486 0.08739 0.09959 0.10083 0.10389 0.10701 0.12265 0.12386 0.12949 0.13256 0.13615 0.13998 0.14515 0.14562 0.14753 0.15269 0.15966 0.16744 0.17460 0.18648 0.18842 0.19911 0.20767 0.21304 0.21489 0.22091 0.22446 0.22813 0.23275 0.24405 0.24655 0.25350 0.25810 0.26569 0.28054 0.28205 0.28489 0.29082 0.29517 0.29995 0.30524 0.32550 0.33205 0.34162 0.34418 0.34920 0.35979 0.36128 0.36464 0.36889 0.37435 0.37786 0.38195 0.38722 0.39424 0.39888 0.40273 0.40987 0.41424 0.41773 0.42050 0.42493 0.42791 0.43752 0.44836 0.45781 0.45849 0.46484 0.46983 0.48502 0.49608 0.50145 0.50727 0.51773 0.52667 0.54631 0.55876 0.56832 0.57315 0.57900 0.59805 0.60691 0.61982 0.62670 0.63368 0.64055 0.65042 0.66473 0.66933 0.68001 0.68841 0.71074 0.73473 0.74359 0.76667 0.77288 0.77559 0.79623 0.79708 0.82533 0.85143 0.85947 0.88983 0.90398 0.92083 0.92289 0.93151 0.93982 0.94540 0.95590 0.97151 0.98006 0.98485 1.00719 1.01762 1.03202 1.04119 1.04510 1.06162 1.08609 1.09682 1.10567 1.12170 1.12926 1.14495 1.15381 1.18143 1.19040 1.20969 1.22966 1.25395 1.27992 1.28694 1.32315 1.37077 1.38985 1.41996 1.49055 1.52325 1.74298 5.09926 5.14349 5.18622 7.42670 22.28729 22.39901 22.47586 22.50008 22.51982 22.53748 22.55954 22.56504 22.60002 22.61226 22.64740 22.66850 22.68171 22.69262 22.71091 22.77371 22.78686 22.79523 41.41845 41.60326 191.68700 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 S O O 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 0.653811 -0.547186 -0.266440 -0.732000 0.564429 -0.723122 -0.728845 0.274903 -0.506332 -0.379024 -0.383086 0.077085 0.312348 -0.226802 -0.235193 -0.249656 -0.363565 -0.377239 -0.249597 -0.233655 -0.237909 0.264696 0.275725 0.288636 0.269143 0.331937 0.265861 0.268086 0.206538 0.248629 0.276476 0.226803 0.232175 0.228450 0.222994 0.278009 0.221368 0.225663 0.225885 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 S O O C C C C C C C C C C C C C C C C C C 0.653811 -0.547186 -0.266440 -0.467304 0.564429 0.110382 0.137040 0.274903 -0.299795 -0.130395 -0.106610 0.077085 0.312348 0.000001 -0.003018 -0.021206 -0.140570 -0.099230 -0.028229 -0.007992 -0.012024 0.00000 1.86741877e+00 -2.01629334e+00 1.80454403e+00 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607.1177 614.9721 646.9962 671.6270 685.7366 697.7432 700.3985 713.2680 743.5604 766.9135 784.7360 801.6685 848.9478 853.6243 857.2805 870.7430 922.7541 933.1023 935.9632 953.8664 974.2614 982.6529 988.0910 989.1976 993.1450 1003.3733 1003.6672 1013.6821 1019.7163 1024.3253 1049.9481 1079.6249 1082.6410 1133.9724 1169.2340 1171.3913 1185.5017 1190.9942 1210.2958 1234.4269 1296.2115 1310.0705 1315.1049 1316.7617 1362.4163 1371.1727 1382.2013 1395.7088 1401.1335 1416.9203 1425.4076 1429.4243 1430.3588 1436.7326 1473.4180 1484.3354 1504.9356 1537.4182 1581.6219 1589.6556 1607.1511 1608.0211 3027.3663 3031.3381 3118.8293 3121.6709 3124.7931 3131.0620 3135.4361 3144.5824 3147.8680 3151.0502 3154.1582 3157.1973 3164.6682 3168.7207 3173.4117 3176.1927 3184.4029 3190.8320 5.0775 4.1677 4.8250 4.4550 5.3537 5.1041 3.9656 1.2431 4.0956 3.4731 1.3017 2.7358 5.4287 3.8223 3.1807 4.2953 3.8886 4.8149 5.6572 6.8647 5.2908 2.8620 2.8501 5.2096 4.1034 4.8080 4.7532 1.6935 3.5846 3.9674 6.0559 6.1350 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