Gaussian 09 GINC-KIMIK2024 CBGUSER 000239802 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 316.2222999999998 0 1 AuxInfo=1/0/N:14,15,25,23,24,21,22,13,12,10,19,6,18,11,5,17,20,8,7,16,9,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:43OOO1OC3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s1s5;s2s5;s5s7;s9;s8;s11s12;s6;s6;s3s11;s16;s17;s2s17;s4s18;s18;s20;s21;s22s23;s4;s6;s10;s12;s13;s14;s14;s14;s15;s15;s15;s19;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11543.inp" -scrdir="/scratch/" chk=000239802.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 000239802 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 16 16 16 12 12 12 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 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 5 5 5 6 6 6 6 7 8 9 10 11 11 12 12 13 14 14 14 15 15 15 16 17 17 18 18 19 20 21 21 22 22 23 23 24 25 25 25 7 8 9 19 16 20 25 8 9 10 7 14 15 26 10 12 11 27 13 16 13 28 29 30 31 32 33 34 35 17 18 19 20 21 36 22 23 37 24 38 24 39 40 41 42 43 1.4313 1.3867 1.3855 1.3839 1.215 1.3915 1.4533 1.423 1.404 1.446 1.4931 1.5327 1.5327 1.1239 1.3645 1.4036 1.4013 1.0736 1.4217 1.4806 1.3847 1.0861 1.0966 1.0982 1.0954 1.0962 1.0963 1.0954 1.0982 1.4894 1.4708 1.3475 1.4104 1.403 1.0884 1.4016 1.3973 1.0895 1.3955 1.0873 1.3998 1.0883 1.0894 1.0916 1.0951 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 9 20 8 8 9 7 7 7 14 14 15 1 1 6 1 1 5 2 2 5 5 5 7 9 9 13 8 8 13 11 11 12 6 6 6 30 30 31 6 6 6 33 33 34 3 3 11 16 16 18 17 17 20 2 2 17 4 4 18 18 18 23 20 20 24 21 21 24 22 22 23 4 4 4 41 41 42 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 8 19 25 9 10 10 14 15 26 15 26 26 6 10 10 5 12 12 5 11 11 7 27 27 13 16 16 13 28 28 12 29 29 30 31 32 31 32 32 33 34 35 34 35 35 11 17 17 18 19 19 20 21 21 17 36 36 18 22 22 23 37 37 24 38 38 24 39 39 23 40 40 41 42 43 42 43 43 105.4812 117.4056 113.8164 116.7743 106.3862 136.8394 110.1462 110.1268 107.6683 111.5698 108.6139 108.6084 114.0847 111.261 134.6543 110.0534 125.5753 124.3713 116.3686 122.8922 120.739 106.8182 124.5739 128.6079 119.7454 120.4398 119.8136 116.4465 120.9878 122.5657 121.9234 117.4038 120.6728 111.334 111.2662 111.5582 107.483 107.247 107.7404 111.5523 111.2715 111.3402 107.7361 107.2388 107.4896 122.4857 123.9952 113.519 118.4239 121.0812 120.488 121.1596 120.5672 118.2706 124.6138 106.8789 128.5074 118.116 120.08 121.6114 120.4939 119.5581 119.9418 118.9743 119.8134 121.2085 120.3649 119.7567 119.8774 120.2824 119.786 119.9317 110.3458 102.1203 109.4302 111.5326 111.6729 111.3306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 8 8 7 7 19 19 9 9 25 25 20 20 20 9 9 10 10 8 8 10 10 8 8 9 9 14 14 15 15 26 26 7 7 7 15 15 15 26 26 26 7 7 7 14 14 14 26 26 26 1 1 6 6 1 1 5 5 2 2 5 5 9 9 16 16 9 9 13 13 8 8 28 28 3 3 11 11 16 16 19 19 16 16 18 18 17 17 21 21 17 17 20 20 4 4 18 18 18 18 37 37 20 20 38 38 21 21 39 39 1 1 1 1 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 7 8 8 9 9 19 19 20 20 25 25 25 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 10 5 12 5 11 17 36 18 22 41 42 43 1 12 1 12 2 11 2 11 7 27 7 27 1 10 1 10 1 10 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 5 27 5 27 13 28 13 28 13 16 13 16 12 29 12 29 3 17 3 17 11 29 11 29 18 19 18 19 20 21 20 21 2 36 2 36 4 22 4 22 23 37 23 37 24 38 24 38 24 39 24 39 23 40 23 40 22 40 22 40 179.9496 -0.0306 0.0346 -179.9799 179.3981 -0.4666 -0.1897 179.8481 -111.3704 73.5904 -64.5344 176.7794 58.728 -179.9752 0.0392 -0.0268 179.9875 -179.8482 0.0197 0.2243 -179.9079 0.0072 -179.9172 179.9398 0.0154 61.6041 -118.4219 -61.8665 118.1075 179.8775 -0.1484 -60.6627 179.4628 59.1094 61.9632 -57.9113 -178.2647 -178.353 61.7725 -58.5809 -59.053 -179.4005 60.7089 178.3099 57.9625 -61.9281 58.6229 -61.7246 178.3848 0.0143 179.9347 -179.9602 -0.0399 179.9232 -0.0412 -0.0933 179.9423 179.8387 -0.5609 -0.0204 179.5801 -0.038 179.9873 -179.641 0.3843 -177.9697 1.9995 1.6305 -178.4003 0.0908 -179.9353 -179.9455 0.0285 -1.6994 177.3449 178.3319 -2.6238 71.723 -107.6884 -107.3272 73.2614 1.8426 -178.2036 -179.1327 0.8211 6.2316 -178.8093 -174.3438 0.6153 179.0805 -0.015 -0.3476 -179.4431 174.3458 -4.9487 -0.5159 -179.8104 -0.0074 -179.6515 179.0846 -0.5595 0.1437 -179.8482 179.428 -0.5639 0.1135 -179.8946 179.7572 -0.2509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 258 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= 17391 NPrTT= 89832 LenC2= 13935 LenP2D= 43529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.38D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00333 0.00334 0.00754 0.00855 0.01109 0.01356 0.01557 0.01595 0.01664 0.01698 0.01742 0.01767 0.01883 0.01916 0.01933 0.01973 0.02049 0.02083 0.02088 0.02098 0.02103 0.02114 0.02122 0.02151 0.02163 0.02179 0.02300 0.02546 0.02964 0.03173 0.03896 0.04752 0.04823 0.05502 0.05504 0.05626 0.05627 0.05939 0.09876 0.10622 0.14998 0.15291 0.15902 0.15966 0.15996 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16007 0.16021 0.16070 0.16293 0.16561 0.16895 0.18193 0.21582 0.21915 0.22366 0.22611 0.23254 0.24033 0.24108 0.24561 0.24631 0.24832 0.24971 0.25003 0.25111 0.25366 0.25886 0.27204 0.28998 0.29182 0.30413 0.31350 0.33208 0.33405 0.33734 0.33886 0.33912 0.34063 0.34103 0.34118 0.34166 0.34194 0.34312 0.34454 0.34494 0.34872 0.34903 0.34999 0.35039 0.35236 0.35295 0.35548 0.36116 0.36830 0.37509 0.39002 0.39988 0.40831 0.41674 0.41822 0.42592 0.44009 0.44769 0.44980 0.45640 0.45710 0.46198 0.46512 0.47019 0.47396 0.48028 0.48937 0.50426 0.53308 0.79422 RFO step: Lambda=-3.19437231D-07. 1 2 3 0.00147649 0.00000178 0.00000000 0.00000075 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.70602 2.65542 2.65472 2.63391 2.40432 2.64136 2.76671 2.68603 2.67192 2.74020 2.83907 2.93638 2.93646 2.09290 2.61266 2.66221 2.67988 2.05450 2.70247 2.81436 2.65283 2.06491 2.06774 2.08676 2.08822 2.08720 2.08721 2.08819 2.08678 2.81307 2.81222 2.59506 2.69727 2.67252 2.06362 2.67507 2.67265 2.07149 2.67121 2.06734 2.66648 2.06872 2.07093 2.09365 2.07816 2.09079 1.85662 2.05756 2.05760 2.04456 1.86453 2.37410 1.94335 1.94226 1.85397 1.93635 1.89233 1.89233 2.02244 1.92308 2.33766 1.90900 2.20158 2.17260 2.05050 2.12610 2.10659 1.87155 2.21401 2.19763 2.08319 2.10460 2.09533 2.03342 2.11837 2.13140 2.12601 2.03811 2.11906 1.92851 1.92182 1.94377 1.88954 1.88769 1.89110 1.94357 1.92170 1.92844 1.89131 1.88766 1.88975 2.13403 2.14531 2.00350 2.10130 2.09415 2.08689 2.10032 2.11481 2.06787 2.17945 1.93119 2.17244 2.01267 2.16607 2.10368 2.11851 2.06903 2.09498 2.08983 2.10573 2.08756 2.08275 2.09718 2.10307 2.10305 2.08317 2.09697 1.94411 1.83314 1.93755 1.91335 1.91827 1.91567 3.14057 0.00122 -0.00050 3.14010 -3.12062 0.02409 -0.02044 3.10609 -2.96710 0.21656 -1.16403 3.04919 0.97985 -3.14087 0.00171 -0.00036 -3.14097 -3.13807 0.00044 0.00502 -3.13965 0.00110 -3.14077 3.14130 -0.00056 1.08817 -2.05635 -1.08201 2.05667 -3.13822 0.00045 -1.09163 3.10505 1.00680 1.08186 -1.00464 -3.10288 -3.12513 1.07156 -1.02669 -1.00630 -3.10461 1.09193 3.10277 1.00446 -1.08219 1.02658 -1.07173 3.12480 -0.00144 3.14042 -3.14023 0.00163 -3.14136 -0.00081 -0.00091 3.13964 3.13515 0.00690 -0.00323 -3.13148 0.00411 -3.13439 3.13243 -0.00607 3.07489 -0.03949 -0.05326 3.11555 -0.00205 3.13631 3.14060 -0.00423 0.02645 -3.07092 3.14064 0.04327 1.05896 -2.06145 -2.12667 1.03610 -0.01480 -3.13930 -3.11254 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0.00000 0.00008 -0.00001 -0.00007 0.00003 0.00003 -0.00005 0.00004 -0.00004 0.00000 0.00006 -0.00007 0.00001 -0.00005 -0.00009 0.00014 -0.00001 -0.00010 0.00011 0.00006 0.00008 0.00021 -0.00004 -0.00041 0.00013 -0.00093 -0.00219 0.00089 0.00086 -0.00070 -0.00042 0.00034 0.00020 0.00175 0.00165 -0.00249 -0.00252 -0.00283 0.00007 0.00010 0.00064 0.00067 0.00020 -0.00008 -0.00059 -0.00087 -0.00198 -0.00035 -0.00124 0.00039 -0.00122 0.00042 -0.00118 0.00046 -0.00126 0.00038 0.00018 0.00022 0.00023 0.00025 0.00028 0.00029 0.00025 0.00029 0.00030 -0.00033 -0.00031 -0.00029 -0.00026 -0.00023 -0.00022 -0.00027 -0.00024 -0.00023 0.00258 0.00098 0.00101 -0.00060 -0.00002 -0.00003 -0.00005 -0.00007 -0.00027 -0.00003 0.00002 0.00026 0.00003 0.00006 -0.00021 -0.00018 -0.00058 0.00053 -0.00034 0.00077 -0.00002 -0.00005 0.00000 -0.00003 0.00024 0.00050 -0.00087 -0.00061 -0.00112 -0.00085 -0.00138 -0.00111 0.00020 0.00036 0.00046 0.00062 0.00052 0.00062 0.00025 0.00036 -0.00049 -0.00034 -0.00023 -0.00007 -0.00015 0.00028 -0.00026 0.00017 0.00001 0.00027 -0.00015 0.00012 0.00003 0.00001 -0.00040 -0.00042 0.00010 0.00012 -0.00018 -0.00016 2.70619 2.65544 2.65468 2.63412 2.40433 2.64133 2.76645 2.68591 2.67193 2.74017 2.83906 2.93645 2.93656 2.09292 2.61267 2.66220 2.67987 2.05449 2.70249 2.81424 2.65287 2.06489 2.06773 2.08673 2.08822 2.08717 2.08719 2.08819 2.08675 2.81331 2.81222 2.59495 2.69728 2.67244 2.06362 2.67501 2.67269 2.07149 2.67122 2.06737 2.66642 2.06871 2.07091 2.09377 2.07813 2.09089 1.85662 2.05737 2.05758 2.04474 1.86459 2.37386 1.94325 1.94239 1.85395 1.93631 1.89235 1.89235 2.02239 1.92300 2.33780 1.90900 2.20160 2.17259 2.05055 2.12625 2.10638 1.87157 2.21402 2.19759 2.08327 2.10464 2.09519 2.03335 2.11842 2.13142 2.12603 2.03806 2.11909 1.92840 1.92171 1.94374 1.88962 1.88780 1.89116 1.94352 1.92163 1.92838 1.89135 1.88775 1.88981 2.13416 2.14524 2.00342 2.10118 2.09417 2.08698 2.10048 2.11465 2.06787 2.17953 1.93118 2.17237 2.01270 2.16610 2.10362 2.11856 2.06899 2.09498 2.08988 2.10566 2.08757 2.08269 2.09708 2.10321 2.10304 2.08307 2.09708 1.94417 1.83322 1.93776 1.91331 1.91786 1.91580 3.13965 -0.00097 0.00039 3.14095 -3.12133 0.02367 -0.02010 3.10629 -2.96535 0.21821 -1.16652 3.04667 0.97702 -3.14079 0.00181 0.00029 -3.14030 -3.13787 0.00036 0.00443 -3.14053 -0.00088 -3.14111 3.14006 -0.00018 1.08695 -2.05592 -1.08319 2.05713 -3.13948 0.00083 -1.09145 3.10527 1.00703 1.08211 -1.00436 -3.10259 -3.12487 1.07185 -1.02639 -1.00663 -3.10491 1.09163 3.10251 1.00423 -1.08241 1.02631 -1.07197 3.12457 0.00114 3.14140 -3.13923 0.00103 -3.14137 -0.00084 -0.00096 3.13957 3.13488 0.00688 -0.00321 -3.13121 0.00415 -3.13433 3.13222 -0.00625 3.07431 -0.03896 -0.05359 3.11632 -0.00207 3.13626 3.14060 -0.00426 0.02669 -3.07042 3.13976 0.04266 1.05784 -2.06230 -2.12805 1.03499 -0.01460 -3.13894 -3.11208 0.04677 0.10062 -3.08131 -3.06186 0.03939 3.10216 -0.00036 -0.01837 -3.12089 3.06694 -0.06118 -0.03061 3.12446 -0.01141 -3.13148 3.09053 -0.02953 0.00007 -3.13999 3.12833 -0.01173 0.02077 -3.12237 3.14076 -0.00238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000021 0.006277 0.001476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.370844e-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 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 5 5 5 6 6 6 6 7 8 9 10 11 11 12 12 13 14 14 14 15 15 15 16 17 17 18 18 19 20 21 21 22 22 23 23 24 25 25 25 7 8 9 19 16 20 25 8 9 10 7 14 15 26 10 12 11 27 13 16 13 28 29 30 31 32 33 34 35 17 18 19 20 21 36 22 23 37 24 38 24 39 40 41 42 43 1.432 1.4052 1.4048 1.3938 1.2723 1.3977 1.4641 1.4214 1.4139 1.45 1.5024 1.5539 1.5539 1.1075 1.3826 1.4088 1.4181 1.0872 1.4301 1.4893 1.4038 1.0927 1.0942 1.1043 1.105 1.1045 1.1045 1.105 1.1043 1.4886 1.4882 1.3732 1.4273 1.4142 1.092 1.4156 1.4143 1.0962 1.4135 1.094 1.411 1.0947 1.0959 1.1079 1.0997 1.1064 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 9 20 8 8 9 7 7 7 14 14 15 1 1 6 1 1 5 2 2 5 5 5 7 9 9 13 8 8 13 11 11 12 6 6 6 30 30 31 6 6 6 33 33 34 3 3 11 16 16 18 17 17 20 2 2 17 4 4 18 18 18 23 20 20 24 21 21 24 22 22 23 4 4 4 41 41 42 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 8 19 25 9 10 10 14 15 26 15 26 26 6 10 10 5 12 12 5 11 11 7 27 27 13 16 16 13 28 28 12 29 29 30 31 32 31 32 32 33 34 35 34 35 35 11 17 17 18 19 19 20 21 21 17 36 36 18 22 22 23 37 37 24 38 38 24 39 39 23 40 40 41 42 43 42 43 43 106.3765 117.8893 117.8918 117.1444 106.8297 136.0259 111.3458 111.2833 106.2249 110.9449 108.4226 108.4225 115.8775 110.1843 133.9381 109.3775 126.1415 124.4809 117.4849 121.8163 120.6986 107.2319 126.8534 125.9147 119.3577 120.5845 120.0534 116.5064 121.3736 122.12 121.8117 116.775 121.4131 110.4954 110.1119 111.3697 108.2624 108.1568 108.3518 111.3586 110.1054 110.4915 108.3639 108.155 108.2746 122.2709 122.9175 114.7923 120.3956 119.9861 119.5702 120.3394 121.1697 118.48 124.873 110.649 124.4719 115.3174 124.1067 120.5319 121.382 118.5467 120.0337 119.7382 120.6492 119.6083 119.3325 120.1594 120.4968 120.4959 119.3567 120.1473 111.3893 105.0312 111.0134 109.6269 109.9089 109.7597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 8 8 7 7 19 19 9 9 25 25 20 20 20 9 9 10 10 8 8 10 10 8 8 9 9 14 14 15 15 26 26 7 7 7 15 15 15 26 26 26 7 7 7 14 14 14 26 26 26 1 1 6 6 1 1 5 5 2 2 5 5 9 9 16 16 9 9 13 13 8 8 28 28 3 3 11 11 16 16 19 19 16 16 18 18 17 17 21 21 17 17 20 20 4 4 18 18 18 18 37 37 20 20 38 38 21 21 39 1 1 1 1 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 7 8 8 9 9 19 19 20 20 25 25 25 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 10 5 12 5 11 17 36 18 22 41 42 43 1 12 1 12 2 11 2 11 7 27 7 27 1 10 1 10 1 10 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 5 27 5 27 13 28 13 28 13 16 13 16 12 29 12 29 3 17 3 17 11 29 11 29 18 19 18 19 20 21 20 21 2 36 2 36 4 22 4 22 23 37 23 37 24 38 24 38 24 39 24 39 23 40 23 40 22 40 22 179.9416 0.07 -0.0284 179.9143 -178.7985 1.3801 -1.1713 177.9657 -170.0024 12.4081 -66.6937 174.7057 56.1415 -179.9583 0.0977 -0.0204 -179.9644 -179.798 0.0255 0.2876 -179.8889 0.063 -179.9527 179.9834 -0.0323 62.3473 -117.82 -61.9944 117.8383 -179.8068 0.0259 -62.546 177.9063 57.6856 61.9863 -57.5614 -177.7821 -179.0567 61.3956 -58.8251 -57.6566 -177.881 62.5628 177.7757 57.5513 -62.0049 58.8187 -61.4057 179.0381 -0.0826 179.933 -179.9222 0.0934 -179.9865 -0.0464 -0.052 179.8881 179.6306 0.3954 -0.1851 -179.4203 0.2357 -179.5873 179.475 -0.3479 176.1784 -2.2626 -3.0515 178.5076 -0.1174 179.6973 179.943 -0.2423 1.5156 -175.9505 179.9452 2.4791 60.674 -118.1123 -121.8494 59.3643 -0.8482 -179.8685 -178.3352 2.6444 5.7353 -176.5818 -175.4462 2.2367 177.7688 -0.0012 -1.0394 -178.8094 175.7314 -3.5214 -1.7387 179.0084 -0.6541 -179.436 177.0832 -1.6988 0.0022 -179.9088 179.2629 -0.648 1.1846 -178.9052 179.9623 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 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8.902762 7.560966 13.367304 13.010844 5.270031 4.712597 3.463014 5.717100 2.186238 3.915318 1.093992 3.438776 2.173243 2.582115 12.599866 10.000263 9.660844 7.290607 13.368469 14.408097 13.167831 12.540846 14.078668 12.999520 5.817831 5.010980 0.000000 10.837889 6.520815 5.845187 5.319509 8.653508 12.158792 10.789473 9.574188 7.309660 9.545205 7.024633 9.419702 8.192153 12.802822 13.174824 5.758914 4.707341 3.454438 5.214329 3.926541 2.180454 3.445960 1.094719 2.181117 6.209555 12.117237 9.409374 10.331644 8.211587 12.981454 13.809234 12.264085 12.921621 14.154142 13.360394 4.916931 2.513106 4.343931 0.000000 11.809113 7.631785 6.045469 4.649204 9.673876 13.352059 11.916212 10.462133 8.262424 10.714139 7.721134 10.103035 8.758877 14.144223 14.153916 6.278471 5.425143 3.937934 6.247470 3.436502 3.435084 2.172083 2.178352 1.095888 4.957107 13.399616 10.683310 10.935852 8.572045 14.232520 15.180716 13.759589 13.776550 15.189731 14.242165 6.086869 4.344396 2.491332 2.516984 0.000000 9.973110 6.736662 4.944696 2.134041 8.174982 11.657962 10.260570 8.699485 6.957641 9.274237 6.289873 8.233682 7.030556 12.738758 11.968777 5.170531 4.858085 4.173501 5.727206 2.818230 5.188533 2.878451 5.228535 4.239277 1.107910 11.858892 9.449463 8.931039 6.810016 12.713864 13.736326 12.727349 11.374326 13.026881 11.915047 5.963284 6.202750 2.320717 6.257274 4.739954 0.000000 8.716718 6.228974 4.126661 2.046466 7.182372 10.559710 9.173052 7.475244 6.107962 8.356197 5.293325 6.881031 5.761130 11.614519 10.746446 4.422917 4.591929 4.421960 5.506200 3.322992 5.707213 3.961123 6.110825 5.367411 1.099715 10.891206 8.704521 7.464743 5.475032 11.483839 12.610903 11.703813 10.183673 11.817858 10.573828 6.027564 6.584739 3.675584 7.198294 6.052465 1.804255 0.000000 9.600061 6.775610 3.886843 2.128228 7.949471 11.558351 10.101590 8.257836 6.719053 9.221378 5.739518 7.541130 6.245422 12.475609 11.920087 4.526328 4.641132 4.019896 5.812016 2.737658 5.054787 2.888352 5.153628 4.226195 1.106398 11.897740 9.565196 8.120469 5.782285 12.316264 13.522763 12.433940 11.461785 13.013031 11.733421 6.299575 6.034090 2.450743 6.184139 4.770231 1.812844 1.804488 0.000000 0.6488827 0.0903532 0.0859078 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= 268 269 269 270 270 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 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= 17391 NPrTT= 89832 LenC2= 13763 LenP2D= 42865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.61D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 266 266 266 267 267 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1110.06173447431 -1109.89952123604 0.162213238269 -1110.19382759515 -0.294306359113 -1110.32082981513 -0.127002219976 -1110.44372500430 -0.122895189169 -1110.46278726969 -0.019062265390 -1110.46779945262 -0.005012182928 -1110.46841009999 -0.000610647373 -1110.46844602279 -0.000035922802 -1110.46845218855 -0.000006165762 -1110.46838700117 0.000065187388 -1110.46838682355 0.000000177614 -1110.46838757592 -0.000000752364 -1110.46838774006 -0.000000164144 -1110.46838777740 -0.000000037341 -1110.46838777863 -0.000000001232 -1110.46838777885 -0.000000000217 -1110.46838777886 -0.000000000009 -1110.46838777886 -0.000000000002 -1110.46838778 19 1.106265808493e+03 -6.686857678344e+03 2.421546893076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.69206326e-01 -7.21548221e-01 1.63520330e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 6 6 6 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 -0.004117979 -0.004878735 0.001012803 -0.002295468 -0.004238557 0.000683012 0.045462435 0.069135892 -0.011693025 -0.007612395 -0.008395579 0.003685084 -0.008054906 0.010080622 -0.001011380 0.002306135 -0.013866953 0.002130992 -0.015925496 0.000856173 0.000584476 0.008710417 0.000487144 -0.000535437 -0.009927404 -0.004534734 0.000802513 0.014988822 0.002916465 -0.001244591 0.003745527 0.005135826 -0.001218137 -0.011050853 0.000114156 0.000554054 0.011965313 0.008465995 -0.001894474 -0.004086409 0.001601147 -0.007035116 -0.003353304 0.003779869 0.006628502 -0.042971393 -0.066579619 0.011664847 0.008072931 0.016482271 0.000449594 0.003490519 -0.003635553 -0.000744020 -0.010899540 -0.022170767 0.002153506 -0.000568589 -0.004280189 -0.000249048 -0.002844033 -0.003088229 -0.004895484 0.000256140 0.002534253 0.001937170 0.005450895 -0.004679670 -0.009001431 0.011394328 0.000067406 -0.002162582 -0.009097543 0.002210470 0.006828390 0.001428518 0.009532370 -0.001614297 -0.002411322 -0.009958690 0.001747962 -0.002173021 0.003990806 -0.000581687 0.000413967 -0.001980143 0.000324206 0.000617843 0.004329519 0.000591147 -0.005862591 -0.002503822 0.001732270 0.002553967 -0.003241766 -0.004170267 0.002992494 -0.001802688 0.004647526 -0.005969271 -0.002834532 -0.000276867 0.000469188 0.003947463 -0.001983653 0.009397108 0.000391136 -0.000224473 -0.002925366 -0.001193858 -0.002855244 0.002631518 0.000975362 0.004589515 0.002142905 -0.002147493 -0.003857552 0.004448999 -0.000483542 -0.000412303 0.008417392 0.006303111 0.002076918 0.000308085 0.008764751 0.003747623 0.000481437 0.004392911 -0.000911041 0.069135892 0.011634654 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1110.48505335393 -1110.48511850098 -0.000065147052 -1110.48511692679 0.000001574190 -1110.48519077693 -0.000073850132 -1110.48519073516 0.000000041762 -1110.48519107229 -0.000000337126 -1110.48519135021 -0.000000277917 -1110.48519142558 -0.000000075373 -1110.48519142869 -0.000000003112 -1110.48519142880 -0.000000000107 -1110.48519142885 -0.000000000051 -1110.48519143 11 1.105126774921e+03 -6.625833123129e+03 2.391876525484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 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 V V V V V V V V V V V V -18.841466 -18.831853 -18.787105 -18.729288 -9.989117 -9.979990 -9.977165 -9.973372 -9.971403 -9.963446 -9.945454 -9.930957 -9.928818 -9.926054 -9.924391 -9.921167 -9.917045 -9.916840 -9.915964 -9.907198 -9.906593 -9.904159 -9.899354 -9.892324 -9.892312 -1.025611 -1.020211 -0.965283 -0.924293 -0.798669 -0.780376 -0.754771 -0.742567 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85925 0.95386 0.90914 1.09337 1.09223 1.23288 0.27271 0.27345 0.45265 1.13230 0.85935 0.94906 0.89431 1.04696 1.15295 1.24436 0.18732 0.31177 0.44727 1.13253 0.85915 0.97417 0.86669 1.26157 1.11411 0.99113 0.38565 0.27895 0.35634 1.13232 0.85936 0.94423 0.90554 1.17759 1.14737 1.10758 0.38076 0.31984 0.28993 1.17423 0.81390 0.74964 0.39993 0.91953 0.90486 0.83177 -0.10166 -0.11548 0.23466 1.17429 0.81408 0.72169 0.62032 0.84498 0.91840 0.86914 0.07975 0.17351 0.03950 1.17454 0.81385 0.77828 0.34719 0.96899 0.70752 0.81623 -0.16362 -0.11693 0.21611 1.17438 0.81382 0.77015 0.34543 0.74357 0.96856 0.84214 0.05631 -0.05938 0.18889 1.17437 0.81367 0.76403 0.39621 0.90823 0.80201 0.83969 -0.03764 0.07155 0.19451 1.17427 0.81409 0.73945 0.57119 0.88130 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-0.536295 0.224361 0.282369 0.257362 0.285512 0.230287 0.219603 0.224707 0.224679 0.219561 0.230345 0.275773 0.241343 0.237776 0.227340 0.224413 0.213282 0.245143 0.230827 0.00000 -5.67294476e-01 -8.81989691e-01 6.96973106e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4419 -2.2418 1.7715 3.2005 -112.7665 -138.8081 -142.7979 3.9596 6.1509 8.0898 18.6910 -7.3506 -11.3404 3.9596 6.1509 8.0898 70.2316 -6.9684 16.3471 2.2979 -26.9362 42.8958 44.5788 -0.5460 9.7220 44.8529 -12720.9516 -1408.9235 -871.3650 93.9281 110.9875 -280.4215 -106.7101 90.6912 -72.5944 -2555.2334 -2482.3762 -374.3069 118.5566 47.8408 -69.1977 0 -1110.4851914 8.204E-9 4.378E-5 13.8963187,-5.4649932,-8.4313255,2.9438488,4.5730456,6.0146016 C01 [X(C21H18O4)] -0.5672945 -0.8819897 0.6969731 @ -0.000012890 0.000032673 -0.000133115 -0.000102946 -0.000024962 0.000009113 0.000015618 -0.000015655 -0.000029620 0.000047229 0.000032852 0.000057994 -0.000031897 0.000116869 0.000107427 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0.000013690 -0.000000570 -0.000009548 -0.000012838 0.000003602 -0.000005646 -0.000005529 0.000004740 -0.000013031 -0.000004421 0.000000480 0.000000738 0.000004836 -0.000002752 0.000000485 0.000000601 0.000005984 -0.000011502 -0.000001595 -0.000019602 0.000008546 -0.000011852 -0.000006218 0.000017258 0.000007119 0.000021362 0.000004137 0.000018662 0.000006758 -0.000018217 0.000000165 0.000044545 0.000005343 -0.000001434 316.2222999999998 AuxInfo=1/0/N:14,15,25,23,24,21,22,13,12,10,19,6,18,11,5,17,20,8,7,16,9,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:43OOO1OC3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s1s5;s2s5;s5s7;s9;s8;s11s12;s6;s6;s3s11;s16;s17;s2s17;s4s18;s18;s20;s21;s22s23;s4;s6;s10;s12;s13;s14;s14;s14;s15;s15;s15;s19;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000239802 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C21H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2222999999998 0 1 AuxInfo=1/0/N:14,15,25,23,24,21,22,13,12,10,19,6,18,11,5,17,20,8,7,16,9,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:43OOO1OC3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s1s5;s2s5;s5s7;s9;s8;s11s12;s6;s6;s3s11;s16;s17;s2s17;s4s18;s18;s20;s21;s22s23;s4;s6;s10;s12;s13;s14;s14;s14;s15;s15;s15;s19;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12695.inp" -scrdir="/scratch/" chk=000239802-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 000239802 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 16 16 16 12 12 12 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 15.9949146 15.9949146 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 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 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 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| 0.000194 0.000052 0.047250 0.015329 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.633303e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2018.3446677998 286 672 286 88 88 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 0 316.2222999999998 AuxInfo=1/0/N:14,15,25,23,24,21,22,13,12,10,19,6,18,11,5,17,20,8,7,16,9,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:43OOO1OC3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s1s5;s2s5;s5s7;s9;s8;s11s12;s6;s6;s3s11;s16;s17;s2s17;s4s18;s18;s20;s21;s22s23;s4;s6;s10;s12;s13;s14;s14;s14;s15;s15;s15;s19;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.714116 0.000000 6.464333 4.188909 0.000000 8.119082 4.776745 3.023859 0.000000 2.306571 2.409583 4.879016 6.227142 0.000000 2.487072 5.770386 8.569266 9.853163 3.772770 0.000000 1.431962 4.411320 7.070899 8.407363 2.280768 1.502371 0.000000 1.405188 3.695093 5.061841 6.794787 1.421385 3.668657 2.271503 0.000000 3.618071 1.404817 3.690763 4.938937 1.413919 5.164022 3.684870 2.419362 0.000000 2.308287 3.115017 6.285519 7.393965 1.450049 2.655396 1.382559 2.305745 2.655702 0.000000 4.181184 2.466819 2.420782 4.242002 2.461217 6.163381 4.661915 2.786761 1.418133 3.882990 0.000000 2.508840 4.270103 4.293146 6.369621 2.504450 4.960070 3.643679 1.408781 2.865659 3.669011 2.476357 0.000000 3.730929 3.759407 2.890007 5.118245 2.841251 6.056800 4.623192 2.391782 2.458616 4.254201 1.430085 1.403817 0.000000 3.045603 6.682844 9.196294 10.836945 4.622517 1.553867 2.524105 4.293260 5.991527 3.687167 6.865717 5.421116 6.602520 0.000000 3.041061 6.683295 9.215052 10.320378 4.620267 1.553905 2.523196 4.289155 5.988972 3.686329 6.861588 5.416660 6.598546 2.560350 0.000000 5.669704 2.917866 1.272314 3.062191 3.825718 7.586253 6.084973 4.275916 2.525534 5.172854 1.489294 3.829214 2.529108 8.299441 8.299408 0.000000 6.405307 2.453005 2.427603 2.779761 4.251328 7.965606 6.507531 5.093872 2.838529 5.363939 2.508637 4.984545 3.835397 8.779959 8.769058 1.488615 0.000000 7.888475 3.791871 2.941064 2.386895 5.736862 9.433071 7.985194 6.563583 4.325246 6.811879 3.893721 6.353216 5.104821 10.243682 10.236249 2.583087 1.488163 0.000000 5.970545 1.393804 3.647729 3.780611 3.677126 7.161022 5.783878 4.816812 2.397500 4.506281 2.804708 5.093215 4.234251 8.048977 8.040550 2.478943 1.373246 2.473346 0.000000 8.660736 4.830042 3.199278 1.397744 6.610127 10.317941 8.858970 7.311299 5.221362 7.743534 4.603952 6.948859 5.641451 11.212769 10.963352 3.223689 2.529382 1.427334 3.581978 0.000000 8.735442 4.458568 3.974316 3.682392 6.544885 10.135578 8.729897 7.454774 5.173133 7.506466 4.889565 7.324180 6.117148 10.844831 11.083608 3.663042 2.528494 1.414236 3.132923 2.441820 0.000000 10.061248 6.132052 4.323453 2.485266 7.998990 11.707164 10.251463 8.704583 6.599782 9.113096 5.969103 8.300448 6.961669 12.585129 12.371680 4.540492 3.829129 2.468620 4.813107 1.415587 2.821369 0.000000 10.128376 5.839931 4.940769 4.225319 7.945728 11.544374 10.139017 8.829631 6.563003 8.909627 6.199142 8.625530 7.362701 12.257526 12.476600 4.872171 3.831936 2.466464 4.484545 2.831831 1.414303 2.452250 0.000000 10.717693 6.549678 5.071691 3.753929 8.578147 12.259373 10.821286 9.375256 7.166762 9.624096 6.645126 9.046333 7.717401 13.056100 13.061932 5.217361 4.329553 2.842115 5.170524 2.446862 2.438549 1.413544 1.411039 0.000000 9.133346 6.160940 3.944696 1.464077 7.414426 10.951780 9.525333 7.830892 6.205702 8.601587 5.396509 7.265622 6.035305 11.965557 11.276435 4.283169 4.223117 3.725581 5.229616 2.451905 4.890766 2.891275 5.135791 4.303464 0.000000 3.386570 5.768417 9.008259 10.076400 4.129675 1.107516 2.100839 4.371132 5.424991 2.771980 6.589539 5.741793 6.700207 2.174582 2.174613 7.932184 8.111716 9.536460 7.153942 10.470624 10.157416 11.832451 11.551222 12.318000 11.229516 0.000000 3.357171 3.087327 6.808702 7.616095 2.275014 3.069363 2.203827 3.360554 3.121649 1.087195 4.495043 4.683213 5.108046 4.146131 4.146529 5.610573 5.514292 6.878842 4.442687 7.866607 7.458439 9.188315 8.835171 9.611446 8.878268 2.767509 0.000000 2.813662 5.362424 4.975089 7.159456 3.488675 5.284298 4.163602 2.186668 3.958197 4.484636 3.476033 1.092703 2.189952 5.567252 5.562780 4.717889 5.973125 7.287379 6.165711 7.799575 8.269692 9.118279 9.533676 9.901858 7.924530 6.196960 5.546868 0.000000 4.670050 4.619717 2.528948 5.012208 3.934210 7.068286 5.666658 3.404518 3.428140 5.347767 2.156911 2.183845 1.094201 7.541633 7.539166 2.687062 4.154633 5.206022 4.845905 5.559091 6.236398 6.781147 7.360529 7.584958 5.747797 7.756947 6.197120 2.555121 0.000000 2.769914 6.955855 8.977888 10.813422 4.715765 2.198972 2.807197 4.059549 6.069630 4.078551 6.739925 4.973480 6.253946 1.104266 2.827687 8.200581 8.858543 10.330525 8.282773 11.242923 10.992055 12.621308 12.399876 13.144975 11.876590 3.097397 4.755685 4.922515 7.099758 0.000000 4.060804 7.661583 10.291070 11.864979 5.660005 2.194647 3.477174 5.355963 7.036378 4.620028 7.947378 6.477250 7.684223 1.105041 2.786396 9.380964 9.823597 11.283710 9.039887 12.254120 11.869548 13.627512 13.280923 14.093259 12.985306 2.520466 4.941824 6.566066 8.617305 1.790336 0.000000 3.389272 6.407741 9.012251 10.750242 4.555244 2.210242 2.782656 4.404455 5.820291 3.642705 6.730769 5.532444 6.586542 1.104500 3.529349 8.095676 8.496930 9.921926 7.735600 10.990430 10.394270 12.325268 11.795394 12.684803 11.956936 2.522354 3.991340 5.784397 7.532383 1.788703 1.791535 0.000000 3.382243 6.408395 9.044982 9.840380 4.551215 2.210140 2.781108 4.397550 5.815668 3.641080 6.723477 5.524956 6.579688 3.529258 1.104505 8.095541 8.477500 9.908653 7.720420 10.550212 10.817245 11.949024 12.182609 12.694975 10.747744 2.522181 3.991832 5.777057 7.528145 3.848959 3.797888 4.388484 0.000000 4.057318 7.661969 10.307768 11.396044 5.658134 2.194584 3.476453 5.352615 7.034180 4.619333 7.943781 6.473457 7.680759 2.786218 1.105025 9.380906 9.813862 11.276968 9.032396 12.026764 12.087672 13.431026 13.482984 14.098650 12.354465 2.520460 4.942153 6.562196 8.615092 3.157144 2.555279 3.797802 1.791663 0.000000 2.764517 6.956021 8.997444 10.277428 4.713209 2.198966 2.806155 4.054790 6.066732 4.077538 6.735277 4.968188 6.249320 2.827796 1.104278 8.200240 8.847070 10.322597 8.274015 10.985381 11.235270 12.400918 12.623422 13.150650 11.157471 3.097399 4.755840 4.917046 7.096766 2.646790 3.157546 3.849052 1.788697 1.790470 0.000000 6.764918 2.051508 4.596192 4.231534 4.460505 7.669852 6.389917 5.714637 3.325073 5.040429 3.889277 6.118063 5.316623 8.598791 8.582765 3.503779 2.185379 2.754515 1.092020 3.847257 3.076166 4.890577 4.299520 5.068802 5.653738 7.512739 4.746040 7.201047 5.936479 8.946453 9.534117 8.240804 8.211953 9.519703 8.930248 0.000000 8.410362 4.159666 4.329454 4.548594 6.230727 9.675740 8.318518 7.199590 4.944809 7.087931 4.846454 7.193159 6.096557 10.291457 10.739440 3.843004 2.726042 2.164105 2.991941 3.431398 1.096184 3.917044 2.180318 3.433703 5.848751 9.652397 6.984567 8.161323 6.333808 10.485386 11.297555 9.754138 10.549364 11.706307 10.939676 2.871877 0.000000 10.740642 6.988737 4.917334 2.766251 8.752381 12.443799 10.988604 9.383321 7.379944 9.890927 6.676025 8.902761 7.560965 13.367304 13.010843 5.270030 4.712597 3.463014 5.717099 2.186238 3.915317 1.093991 3.438775 2.173243 2.582114 12.599866 10.000262 9.660844 7.290607 13.368468 14.408097 13.167830 12.540846 14.078667 12.999520 5.817831 5.010980 0.000000 10.837890 6.520816 5.845187 5.319508 8.653508 12.158793 10.789473 9.574188 7.309661 9.545206 7.024634 9.419703 8.192153 12.802822 13.174824 5.758914 4.707342 3.454438 5.214329 3.926542 2.180455 3.445960 1.094720 2.181117 6.209555 12.117238 9.409374 10.331644 8.211587 12.981454 13.809234 12.264085 12.921622 14.154142 13.360395 4.916932 2.513107 4.343931 0.000000 11.809113 7.631786 6.045469 4.649203 9.673876 13.352059 11.916212 10.462132 8.262425 10.714139 7.721135 10.103035 8.758877 14.144222 14.153916 6.278471 5.425143 3.937934 6.247470 3.436502 3.435084 2.172083 2.178353 1.095888 4.957107 13.399616 10.683310 10.935852 8.572045 14.232520 15.180716 13.759589 13.776550 15.189731 14.242165 6.086869 4.344396 2.491332 2.516984 0.000000 9.973111 6.736662 4.944696 2.134041 8.174982 11.657963 10.260570 8.699485 6.957642 9.274237 6.289874 8.233682 7.030556 12.738758 11.968777 5.170531 4.858086 4.173502 5.727206 2.818230 5.188533 2.878452 5.228535 4.239277 1.107910 11.858892 9.449463 8.931039 6.810016 12.713865 13.736327 12.727349 11.374327 13.026881 11.915048 5.963284 6.202751 2.320717 6.257275 4.739954 0.000000 8.716718 6.228975 4.126661 2.046467 7.182372 10.559711 9.173052 7.475244 6.107963 8.356197 5.293326 6.881031 5.761130 11.614519 10.746446 4.422917 4.591930 4.421961 5.506200 3.322992 5.707214 3.961123 6.110825 5.367411 1.099716 10.891207 8.704521 7.464743 5.475032 11.483840 12.610904 11.703813 10.183674 11.817858 10.573829 6.027564 6.584740 3.675584 7.198294 6.052465 1.804255 0.000000 9.600061 6.775610 3.886843 2.128228 7.949471 11.558350 10.101590 8.257836 6.719053 9.221377 5.739518 7.541129 6.245421 12.475608 11.920087 4.526327 4.641132 4.019896 5.812016 2.737657 5.054786 2.888351 5.153628 4.226195 1.106398 11.897740 9.565195 8.120468 5.782285 12.316264 13.522762 12.433940 11.461785 13.013030 11.733421 6.299575 6.034090 2.450743 6.184139 4.770231 1.812845 1.804488 0.000000 C21H18O4 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 0 316.2222999999998 AuxInfo=1/0/N:14,15,25,23,24,21,22,13,12,10,19,6,18,11,5,17,20,8,7,16,9,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:43OOO1OC3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s1s5;s2s5;s5s7;s9;s8;s11s12;s6;s6;s3s11;s16;s17;s2s17;s4s18;s18;s20;s21;s22s23;s4;s6;s10;s12;s13;s14;s14;s14;s15;s15;s15;s19;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6488828 0.0903532 0.0859078 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= 17391 NPrTT= 89832 LenC2= 13763 LenP2D= 42865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.61D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 266 266 266 267 267 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1110.08087454510 -1109.43918978299 0.641684762113 -1110.14651357822 -0.707323795225 -1110.45447482234 -0.307961244122 -1110.47147052626 -0.016995703923 -1110.48365512000 -0.012184593741 -1110.48481778036 -0.001162660360 -1110.48501980816 -0.000202027801 -1110.48519593201 -0.000176123846 -1110.48526143816 -0.000065506149 -1110.48528530933 -0.000023871175 -1110.48525291489 0.000032394438 -1110.48525259634 0.000000318554 -1110.48525326915 -0.000000672806 -1110.48525344076 -0.000000171618 -1110.48525356077 -0.000000120001 -1110.48525356499 -0.000000004227 -1110.48525356517 -0.000000000173 -1110.48525356521 -0.000000000049 -1110.48525356517 0.000000000048 -1110.48525357 20 1.105126473001e+03 -6.625832736190e+03 2.391876341824e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 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= 41041 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854035102. 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= 41041 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= 1.74D-14 1.00D-09 XBig12= 8.68D+02 1.29D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 3.32D+02 2.68D+00. 129 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.57D+00 1.03D-01. 129 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 9.55D-04 1.76D-03. 98 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 1.96D-07 2.69D-05. 17 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 1.65D-11 2.91D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 3.29D-15 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.56D-14 Solved reduced A of dimension 634 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.605 -1.053 219.600 -14.792 -6.515 152.795 674.955 30.526 481.816 -53.848 -57.215 282.974 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4602.600S Sun Feb 4 08:57:28 2018 -18.84147 -18.83186 -18.78710 -18.72929 -9.98911 -9.98000 -9.97717 -9.97337 -9.97141 -9.96345 -9.94545 -9.93096 -9.92882 -9.92607 -9.92438 -9.92116 -9.91706 -9.91685 -9.91596 -9.90720 -9.90660 -9.90416 -9.89936 -9.89233 -9.89232 -1.02561 -1.02021 -0.96528 -0.92429 -0.79867 -0.78038 -0.75478 -0.74257 -0.72692 -0.70580 -0.68452 -0.67692 -0.66294 -0.62922 -0.62260 -0.60821 -0.59488 -0.57326 -0.54938 -0.53762 -0.53015 -0.52349 -0.49928 -0.48307 -0.47312 -0.46283 -0.44460 -0.43267 -0.42643 -0.42234 -0.41826 -0.40888 -0.40667 -0.40144 -0.40026 -0.39284 -0.38814 -0.37783 -0.36792 -0.36499 -0.35958 -0.35369 -0.34754 -0.34344 -0.33996 -0.33291 -0.33083 -0.32339 -0.31740 -0.31495 -0.31128 -0.30590 -0.30152 -0.29877 -0.27929 -0.27069 -0.26683 -0.24150 -0.22393 -0.21602 -0.19974 -0.19076 -0.18671 -0.08335 -0.06143 -0.04824 -0.03188 -0.02252 0.00338 0.04240 0.04992 0.05118 0.05770 0.09106 0.09509 0.09812 0.10429 0.10589 0.10866 0.10996 0.11340 0.12606 0.12821 0.13546 0.13629 0.14532 0.14748 0.15115 0.15305 0.16327 0.16800 0.17357 0.17413 0.17872 0.17955 0.18325 0.18453 0.18953 0.19391 0.20664 0.20989 0.21316 0.21589 0.21841 0.22907 0.23777 0.24164 0.24541 0.24966 0.25472 0.25847 0.26552 0.26895 0.27021 0.27758 0.28026 0.28441 0.29075 0.29369 0.29663 0.30774 0.31562 0.31885 0.32214 0.32684 0.32887 0.33735 0.34041 0.34547 0.35266 0.35669 0.36038 0.36599 0.37185 0.37306 0.37918 0.38467 0.38960 0.39078 0.39611 0.40063 0.40159 0.40839 0.41030 0.41670 0.42768 0.42997 0.43235 0.43764 0.44621 0.45549 0.46223 0.46790 0.47529 0.47756 0.49328 0.50945 0.51423 0.52056 0.52885 0.53298 0.54063 0.55557 0.55726 0.57160 0.57765 0.58733 0.60370 0.61622 0.62079 0.63003 0.63596 0.64109 0.66112 0.67283 0.68548 0.69654 0.70911 0.72603 0.75327 0.76130 0.76339 0.78163 0.80636 0.81519 0.84187 0.84939 0.85347 0.87127 0.89015 0.89853 0.90285 0.90890 0.92673 0.94112 0.94519 0.94822 0.95465 0.96221 0.98471 0.99424 1.00102 1.01599 1.03749 1.05087 1.05333 1.06221 1.06764 1.08314 1.09625 1.10289 1.10588 1.11011 1.12037 1.12952 1.13407 1.15086 1.16543 1.17937 1.18960 1.20118 1.22227 1.22506 1.24348 1.26974 1.27562 1.33190 1.36518 1.36876 1.40827 1.42985 1.47594 1.72637 1.76368 1.79428 1.80665 22.26799 22.40338 22.44222 22.49347 22.51933 22.54867 22.55610 22.57319 22.57931 22.58751 22.60880 22.61413 22.66305 22.66912 22.68053 22.68816 22.70520 22.73025 22.74954 22.78460 22.79319 41.51243 41.54077 41.57001 41.58982 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 O O O O C C C 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 -0.271875 -0.225652 -0.220276 -0.264524 0.188649 -0.255628 0.457720 0.156103 0.073376 -0.524542 0.212341 -0.385219 -0.383855 -0.689394 -0.689580 0.005185 0.190524 0.202443 -0.321866 0.218669 -0.377766 -0.370931 -0.255430 -0.227073 -0.536285 0.224359 0.282453 0.257341 0.285526 0.230300 0.219611 0.224700 0.224694 0.219568 0.230377 0.275787 0.241356 0.237812 0.227340 0.224415 0.213287 0.245142 0.230820 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 23 24 25 O O O O C C C C C C C C C C C C C C C C C C C C C -0.271875 -0.225652 -0.220276 -0.264524 0.188649 -0.031269 0.457720 0.156103 0.073376 -0.242089 0.212341 -0.127878 -0.098329 -0.014782 -0.014940 0.005185 0.190524 0.202443 -0.046079 0.218669 -0.136411 -0.133119 -0.028090 -0.002658 0.152964 0.00000 -6.08563819e-01 -5.47932418e-01 9.56344978e-01 4.01605293e+02 -1.05304313e+00 2.19599638e+02 -1.47917046e+01 -6.51518898e+00 1.52794957e+02 -8.5860 -2.3179 -0.0010 -0.0007 -0.0003 4.7850 25.4041 27.6619 42.8623 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 25.3856 27.4773 42.8297 50.4723 63.0649 88.5443 108.7945 117.6168 122.8642 161.0233 179.6323 188.5302 209.4068 225.7666 231.0906 241.8334 254.2207 274.1831 284.8320 296.8837 309.0399 355.2624 366.2248 404.2867 433.8139 452.1512 457.4477 482.6886 494.8750 510.3959 523.6206 545.3272 565.0623 569.4030 599.1325 617.0592 633.9703 660.8745 673.0072 704.4347 730.0160 743.7260 755.8259 768.0410 788.1797 791.3369 837.3593 843.2063 850.7181 857.9493 865.9153 876.9390 896.5900 918.5939 929.9599 934.5559 956.1182 972.3476 974.3171 987.0963 995.5360 1026.7564 1032.5812 1046.9163 1109.5642 1111.7718 1114.7530 1129.8418 1139.2384 1155.6282 1159.2342 1173.2951 1191.1586 1195.4548 1224.8576 1237.7856 1255.8367 1262.4672 1288.5057 1293.5487 1312.5154 1331.4210 1356.2376 1374.6083 1379.9402 1393.4726 1411.8191 1426.1128 1434.6016 1445.3018 1464.6484 1467.0110 1469.3404 1471.6377 1471.9544 1479.1873 1486.3667 1490.2121 1554.3652 1577.4443 1589.0805 1590.1988 1602.0435 1615.4629 1630.0334 2961.8504 2984.8264 2986.4917 3001.5109 3053.1166 3082.8517 3086.8112 3088.9906 3095.1388 3127.0008 3127.7465 3135.9786 3157.3718 3160.4639 3169.7034 3181.6977 3190.4094 3237.3693 4.6351 3.2300 4.0597 4.7134 4.9342 3.8475 4.0181 4.6409 5.9360 3.5761 3.3597 5.5736 1.0506 2.9137 2.3245 1.7348 1.4410 3.6470 4.3732 4.7342 4.2315 5.3967 3.2684 5.3366 3.9418 4.5268 4.7447 5.0443 4.9101 4.9674 6.3705 4.0830 5.0827 4.7239 4.4520 6.3242 5.4693 7.0355 4.7792 4.4771 3.7553 4.4069 1.4204 4.9684 5.4906 3.2780 1.6828 1.5620 1.5034 5.8574 3.9746 1.4214 3.9153 1.1709 5.1886 1.4140 1.4868 1.3242 1.3241 8.1974 4.5004 2.9928 2.1320 2.1736 2.4768 1.2968 1.7246 1.8876 1.5431 1.4201 1.9741 1.0856 2.7610 2.1892 2.7733 2.9409 4.1282 1.9798 1.3383 2.4527 1.5843 1.6593 2.8462 1.1897 10.0066 1.2032 7.3450 1.5400 3.4255 1.6453 1.0445 1.1342 4.8380 1.1249 1.0496 1.0513 2.1567 1.0748 11.3132 7.4262 7.4679 7.3961 6.7511 8.3095 9.2413 1.0333 1.0345 1.0352 1.0841 1.1031 1.1008 1.1001 1.1011 1.1000 1.0951 1.0900 1.0905 1.0937 1.0886 1.0993 1.0972 1.0953 1.0986 0.0018 0.0014 0.0044 0.0071 0.0116 0.0178 0.0280 0.0378 0.0528 0.0546 0.0639 0.1167 0.0271 0.0875 0.0731 0.0598 0.0549 0.1615 0.2090 0.2458 0.2381 0.4013 0.2583 0.5139 0.4371 0.5453 0.5850 0.6924 0.7085 0.7624 1.0291 0.7154 0.9562 0.9024 0.9416 1.4188 1.2951 1.8104 1.2754 1.3090 1.1791 1.4362 0.4781 1.7268 2.0096 1.2094 0.6952 0.6543 0.6410 2.5403 1.7559 0.6440 1.8544 0.5821 2.6438 0.7276 0.8008 0.7377 0.7406 4.7059 2.6279 1.8590 1.3393 1.4036 1.7966 0.9444 1.2627 1.4197 1.1800 1.1174 1.5630 0.8805 2.3081 1.8433 2.4515 2.6547 3.8360 1.8592 1.3091 2.4180 1.6080 1.7331 3.0846 1.3245 11.2269 1.3766 8.6258 1.8453 4.1537 2.0250 1.3202 1.4382 6.1541 1.4354 1.3399 1.3552 2.8073 1.4063 16.1043 10.8874 11.1107 11.0194 10.2088 12.7766 14.4669 5.3409 5.4305 5.4399 5.7542 6.0585 6.1640 6.1760 6.1903 6.2088 6.3089 6.2826 6.3184 6.4237 6.4066 6.5075 6.5444 6.5684 6.7837 1.4078 0.3252 0.0326 2.6805 1.8566 3.8247 0.4490 1.6466 1.1083 0.2117 0.2236 0.4333 0.1297 3.9066 1.5863 0.1100 0.2634 1.9801 2.5410 2.6261 3.4584 0.9548 2.2925 0.0492 1.7558 0.2317 12.8715 6.0456 16.1048 1.1087 2.7413 0.7013 2.3125 1.6853 9.5420 1.2049 7.2958 6.6259 3.6209 1.2467 3.5566 2.6228 81.8540 7.8599 6.4918 44.2061 1.2857 44.7517 1.5678 24.2684 4.5955 16.5473 16.8695 5.9475 1.1886 1.4569 0.0268 0.4462 0.1985 47.8263 48.7308 115.2330 8.7788 17.4130 1.9105 3.0425 22.3132 78.2067 4.4335 14.8055 19.8598 5.4716 73.6428 15.8095 73.7486 56.8321 28.4004 42.7733 0.2054 66.5802 27.8439 128.0331 79.6620 16.3093 7.3060 8.7107 26.6375 24.6313 29.4617 6.7895 5.6980 37.7144 13.4586 34.2271 2.7549 16.2251 38.3385 13.0625 161.2343 53.5114 43.9898 23.7205 37.4573 61.2968 54.7266 76.8467 30.1760 39.7637 12.4615 38.8625 12.5439 75.1239 9.0850 48.1809 15.2666 5.8537 13.8461 24.8742 3.1458 24.9028 4.7132 6.1559 4.3914 8 8 8 8 6 6 6 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 -0.01 -0.01 0.00 -0.01 0.04 0.10 -0.01 0.05 0.10 0.11 0.03 -0.04 -0.01 0.03 0.06 -0.02 -0.06 -0.10 -0.02 -0.02 -0.02 -0.01 0.02 0.05 -0.01 0.04 0.09 -0.01 0.00 0.02 -0.01 0.05 0.10 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