Gaussian 09 GINC-KIMIK2022 CBGUSER 000175991 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.1827999999999 0 1 AuxInfo=1/0/N:21,15,13,20,19,18,16,14,6,7,8,9,12,11,17,10,5,4,3,2,1/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43OO1O1NNCCCCC3C3C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s1s7;s2s4;s10;s11;;s5s13;s13;s11;s3s5s12;s12;s16;s18s19;s15;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s15;s16;s5;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29919.inp" -scrdir="/scratch/" chk=000175991.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000175991 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 13 13 14 14 15 15 15 16 16 18 18 19 19 20 21 21 21 8 9 10 17 6 7 10 14 17 37 8 22 23 9 24 25 26 27 28 29 11 12 16 17 18 14 15 30 31 32 33 21 34 35 19 36 20 38 20 39 40 41 42 43 1.4297 1.4301 1.2302 1.2424 1.4679 1.462 1.3959 1.4452 1.3985 1.0145 1.5241 1.0963 1.0915 1.5217 1.0941 1.0963 1.0944 1.0964 1.0966 1.0943 1.469 1.3938 1.394 1.4572 1.3948 1.5251 1.5305 1.0969 1.0966 1.0953 1.0952 1.5207 1.0958 1.0961 1.3949 1.0869 1.3948 1.0862 1.3949 1.0861 1.0862 1.0946 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 8 6 6 7 14 14 17 4 4 4 8 8 22 4 4 4 9 9 24 1 1 1 6 6 26 1 1 1 7 7 28 2 2 4 10 10 12 11 11 17 14 14 14 15 15 30 5 5 5 13 13 32 13 13 13 21 21 34 11 11 19 3 3 5 12 12 20 16 16 20 18 18 19 15 15 15 41 41 42 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 9 7 10 10 17 37 37 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 4 11 11 12 16 16 17 18 18 15 30 31 30 31 31 13 32 33 32 33 33 21 34 35 34 35 35 19 36 36 5 12 12 20 38 38 20 39 39 19 40 40 41 42 43 42 43 43 111.0165 114.3705 125.7635 119.783 123.4551 116.3161 120.0977 110.229 106.2204 112.2305 110.0196 110.037 108.0024 110.4194 111.1429 106.4271 110.518 110.1429 108.0824 110.5336 107.9275 109.2051 110.0775 111.2244 107.7726 110.1255 109.2549 107.9214 111.4194 110.1416 107.8843 125.5729 116.3053 118.1211 121.2323 118.6288 120.1388 121.3677 119.9293 118.703 112.595 109.6191 108.6613 109.3477 109.4456 107.0141 112.4272 108.9571 107.245 109.645 110.5151 107.9195 111.4089 110.3424 109.8444 108.6881 109.1427 107.3124 119.9284 120.7359 119.3357 122.7015 120.3934 116.8955 120.0076 122.4678 117.4932 120.0014 120.0065 119.992 119.9944 120.0425 119.9614 111.0226 110.2524 110.9741 108.0826 108.3239 108.0796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 17 17 17 37 37 37 14 14 37 37 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 2 2 4 4 10 10 16 16 10 10 12 12 11 11 18 18 11 11 17 17 15 15 15 30 30 30 31 31 31 14 14 14 30 30 30 31 31 31 13 13 13 34 34 34 35 35 35 11 11 36 36 12 12 38 38 16 16 39 39 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 14 14 14 14 14 14 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 6 26 27 7 28 29 8 22 23 8 22 23 9 24 25 9 24 25 2 11 2 11 13 32 33 13 32 33 3 12 3 12 1 26 27 1 26 27 1 26 27 1 28 29 1 28 29 1 28 29 12 16 12 16 17 18 17 18 19 36 19 36 3 5 3 5 20 38 20 38 5 32 33 5 32 33 5 32 33 21 34 35 21 34 35 21 34 35 41 42 43 41 42 43 41 42 43 20 39 20 39 19 40 19 40 18 40 18 40 -61.5406 178.0308 61.1319 61.849 -60.8342 -177.8895 -49.725 69.4299 -172.7554 133.6159 -107.2292 10.5855 50.3235 173.346 -69.2044 -132.7997 -9.7773 107.6723 179.9976 0.3184 3.5042 -176.175 90.0078 -31.7496 -148.3178 -85.8249 152.4176 35.8494 -0.0113 -178.8864 175.6709 -3.2041 53.9916 173.1263 -67.4945 -62.8231 56.3116 175.6908 178.295 -62.5703 56.8089 -54.966 66.4353 -173.8786 -178.3517 -56.9504 62.7357 62.29 -176.3088 -56.6226 90.3428 -89.7056 -89.9483 90.0033 -0.0541 179.9548 179.995 0.0039 -179.9612 0.0262 -0.009 179.9784 -28.9007 150.0018 151.0905 -30.007 0.0006 177.9137 -179.9908 -2.0776 61.1211 -177.5136 -58.6719 -60.8372 60.528 179.3697 -177.4696 -56.1044 62.7373 177.5374 -61.6375 56.4758 -60.3508 60.4743 178.5876 56.5757 177.4008 -64.4859 -60.2913 179.9577 60.2416 177.9195 58.1685 -61.5476 61.1795 -58.5716 -178.2877 0.0096 -179.8891 -179.978 0.1234 0.0 179.5366 -178.0152 1.5214 -0.0051 -179.5421 179.8935 0.3565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 258 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= 14535 NPrTT= 73660 LenC2= 13132 LenP2D= 41505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.82D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00361 0.00439 0.00492 0.00534 0.00815 0.01082 0.01221 0.01233 0.01387 0.01754 0.01777 0.01883 0.01985 0.02151 0.02156 0.02159 0.02162 0.02164 0.02168 0.02749 0.03224 0.03442 0.03467 0.03614 0.04201 0.04266 0.04547 0.04846 0.04888 0.05027 0.05195 0.05482 0.05538 0.05606 0.05621 0.05810 0.06240 0.06375 0.06886 0.08340 0.08609 0.08981 0.09041 0.09062 0.09192 0.09816 0.10859 0.11580 0.11633 0.12197 0.12397 0.13050 0.13358 0.15360 0.15904 0.15985 0.15996 0.16001 0.16004 0.16015 0.16042 0.16710 0.16771 0.21815 0.21874 0.21992 0.22118 0.22505 0.22780 0.22973 0.23566 0.24379 0.24600 0.24975 0.25146 0.26487 0.28584 0.28746 0.29693 0.30072 0.30183 0.30572 0.33540 0.33894 0.34027 0.34074 0.34090 0.34122 0.34147 0.34179 0.34204 0.34240 0.34258 0.34286 0.34306 0.34321 0.34332 0.34369 0.34660 0.34788 0.35154 0.35202 0.35265 0.35311 0.35419 0.35886 0.36969 0.38425 0.38957 0.39876 0.41271 0.42392 0.44998 0.45358 0.46037 0.46420 0.46488 0.46658 0.48154 0.58374 0.84399 0.89525 RFO step: Lambda=-9.29377826D-08. 1 2 0.00137767 0.00000090 0.00000061 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.78143 2.79646 2.40365 2.40661 2.78828 2.79618 2.61883 2.78789 2.62360 1.92740 2.92110 2.09633 2.08323 2.91042 2.08410 2.09411 2.08472 2.09519 2.09608 2.08261 2.87567 2.69611 2.67864 2.85598 2.68718 2.92345 2.92028 2.09231 2.09600 2.08557 2.09307 2.91793 2.09671 2.09760 2.66481 2.06928 2.66333 2.07168 2.67107 2.06962 2.06962 2.09025 2.08863 2.09057 1.91637 1.98831 2.20263 2.08619 2.12865 2.06903 2.08427 1.92187 1.89757 1.92321 1.89801 1.93338 1.88896 1.90898 1.88144 1.90535 1.94636 1.91533 1.90572 1.93435 1.84161 1.91327 1.93484 1.91384 1.92492 1.93212 1.91543 1.83741 1.91513 1.94021 1.92232 2.13578 2.07208 2.06980 2.17710 2.02029 2.08037 2.09552 2.07567 2.11082 1.99498 1.90100 1.88146 1.91712 1.90655 1.85751 1.99101 1.86148 1.88743 1.91186 1.91796 1.89103 1.96305 1.91218 1.90859 1.90497 1.91152 1.86072 2.11706 2.07065 2.09531 2.12012 2.13286 2.03020 2.11786 2.09490 2.06919 2.08818 2.09450 2.10023 2.08658 2.09526 2.10112 1.93677 1.94679 1.93583 1.88207 1.87660 1.88305 -1.03484 -3.13039 1.08013 1.05491 -1.06165 -3.13001 -0.93125 1.14653 -3.06910 2.09087 -2.11454 -0.04699 0.94469 3.06384 -1.15121 -2.08613 0.03301 2.10114 3.12027 0.09298 -0.14687 3.10902 1.68312 -0.42994 -2.46056 -1.40479 2.76533 0.73472 -0.08354 3.05935 3.00391 -0.13638 0.96141 3.00039 -1.15323 -1.11610 0.92288 3.05245 3.09326 -1.15094 0.97863 -0.99034 1.12640 -3.02606 -3.06975 -0.95301 1.17771 1.09944 -3.06701 -0.93629 1.83820 -1.19035 -1.41346 1.84118 0.08832 -3.00171 3.11326 0.02323 3.04268 -0.07913 0.00748 -3.11433 -0.37251 2.76777 2.71646 -0.42644 -0.03484 3.05258 -3.12441 -0.03699 1.09156 -3.10679 -1.03118 -1.05981 1.02503 3.10064 -3.06848 -0.98365 1.09197 3.12840 -1.03284 1.00065 -1.01214 1.10980 -3.13990 1.01912 3.14106 -1.10864 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0.00003 -0.00004 0.00004 -0.00002 0.00000 -0.00002 -0.00029 -0.00023 -0.00021 0.00015 0.00019 0.00021 -0.00011 -0.00024 -0.00030 -0.00018 -0.00031 -0.00037 -0.00005 0.00003 -0.00004 0.00003 0.00011 0.00004 0.00004 -0.00048 -0.00004 -0.00057 0.00219 0.00214 0.00222 0.00333 0.00328 0.00336 0.00007 -0.00003 -0.00107 -0.00118 0.00028 0.00022 0.00024 0.00033 0.00027 0.00030 0.00031 0.00025 0.00028 0.00001 -0.00004 -0.00005 -0.00006 -0.00011 -0.00012 0.00000 -0.00004 -0.00005 0.00038 0.00021 0.00090 0.00072 -0.00031 -0.00020 -0.00012 -0.00002 0.00015 0.00018 -0.00001 0.00002 -0.00116 -0.00105 -0.00125 -0.00114 0.00002 0.00000 0.00011 0.00009 -0.00144 -0.00141 -0.00157 -0.00156 -0.00153 -0.00169 -0.00160 -0.00157 -0.00174 -0.00025 -0.00029 -0.00019 -0.00003 -0.00007 0.00002 -0.00005 -0.00009 0.00000 0.00002 0.00005 0.00007 -0.00002 0.00001 0.00003 -0.00001 0.00002 0.00004 0.00003 -0.00002 0.00000 -0.00004 0.00000 0.00004 0.00003 0.00006 -0.00002 -0.00006 0.00002 -0.00002 2.78149 2.79650 2.40373 2.40661 2.78833 2.79613 2.61872 2.78785 2.62372 1.92744 2.92103 2.09637 2.08321 2.91042 2.08411 2.09414 2.08472 2.09520 2.09609 2.08260 2.87564 2.69607 2.67863 2.85589 2.68724 2.92343 2.92031 2.09231 2.09603 2.08559 2.09308 2.91796 2.09672 2.09760 2.66482 2.06927 2.66334 2.07166 2.67111 2.06963 2.06963 2.09026 2.08864 2.09059 1.91627 1.98829 2.20255 2.08629 2.12877 2.06895 2.08418 1.92184 1.89759 1.92316 1.89791 1.93357 1.88893 1.90898 1.88147 1.90535 1.94642 1.91532 1.90565 1.93423 1.84163 1.91331 1.93484 1.91395 1.92489 1.93209 1.91541 1.83746 1.91512 1.94025 1.92230 2.13582 2.07198 2.06992 2.17699 2.02042 2.08037 2.09567 2.07575 2.11059 1.99506 1.90113 1.88131 1.91708 1.90647 1.85755 1.99119 1.86141 1.88749 1.91185 1.91785 1.89096 1.96303 1.91226 1.90859 1.90490 1.91149 1.86076 2.11702 2.07067 2.09532 2.12025 2.13297 2.02996 2.11777 2.09480 2.06938 2.08823 2.09448 2.10020 2.08658 2.09530 2.10108 1.93680 1.94676 1.93587 1.88205 1.87660 1.88303 -1.03513 -3.13062 1.07992 1.05506 -1.06146 -3.12981 -0.93136 1.14629 -3.06940 2.09069 -2.11485 -0.04735 0.94464 3.06387 -1.15125 -2.08611 0.03312 2.10118 3.12031 0.09249 -0.14691 3.10846 1.68531 -0.42780 -2.45833 -1.40146 2.76861 0.73808 -0.08347 3.05932 3.00284 -0.13756 0.96168 3.00061 -1.15299 -1.11577 0.92316 3.05274 3.09357 -1.15068 0.97890 -0.99033 1.12636 -3.02611 -3.06981 -0.95312 1.17759 1.09944 -3.06705 -0.93634 1.83858 -1.19014 -1.41256 1.84190 0.08802 -3.00191 3.11315 0.02322 3.04284 -0.07895 0.00748 -3.11431 -0.37367 2.76671 2.71521 -0.42759 -0.03482 3.05257 -3.12430 -0.03690 1.09012 -3.10820 -1.03275 -1.06137 1.02350 3.09895 -3.07008 -0.98522 1.09023 3.12816 -1.03313 1.00045 -1.01217 1.10973 -3.13988 1.01907 3.14097 -1.10864 -1.04363 3.14067 1.04115 3.11347 1.01458 -1.08494 1.08243 -1.01646 -3.11598 -0.02739 3.13922 3.09412 -0.02246 0.01520 3.13405 -3.07296 0.04589 0.01597 -3.10281 3.13246 0.01368 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000013 0.005797 0.001378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.508556e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 13 13 14 14 15 15 15 16 16 18 18 19 19 20 21 21 21 8 9 10 17 6 7 10 14 17 37 8 22 23 9 24 25 26 27 28 29 11 12 16 17 18 14 15 30 31 32 33 21 34 35 19 36 20 38 20 39 40 41 42 43 1.4719 1.4798 1.272 1.2735 1.4755 1.4797 1.3858 1.4753 1.3883 1.0199 1.5458 1.1093 1.1024 1.5401 1.1029 1.1082 1.1032 1.1087 1.1092 1.1021 1.5217 1.4267 1.4175 1.5113 1.422 1.547 1.5453 1.1072 1.1092 1.1036 1.1076 1.5441 1.1095 1.11 1.4102 1.095 1.4094 1.0963 1.4135 1.0952 1.0952 1.1061 1.1053 1.1063 -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 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 A79 8 6 6 7 14 14 17 4 4 4 8 8 22 4 4 4 9 9 24 1 1 1 6 6 26 1 1 1 7 7 28 2 2 4 10 10 12 11 11 17 14 14 14 15 15 30 5 5 5 13 13 32 13 13 13 21 21 34 11 11 19 3 3 5 12 12 20 16 16 20 18 18 19 15 15 15 41 41 42 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 9 7 10 10 17 37 37 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 4 11 11 12 16 16 17 18 18 15 30 31 30 31 31 13 32 33 32 33 33 21 34 35 34 35 35 19 36 36 5 12 12 20 38 38 20 39 39 19 40 40 41 42 43 42 43 43 109.7999 113.9218 126.2016 119.5297 121.9628 118.5469 119.4196 110.115 108.7228 110.1919 108.7481 110.7744 108.2293 109.3762 107.7988 109.1684 111.5185 109.7405 109.1899 110.8303 105.5167 109.6224 110.8583 109.6549 110.29 110.7023 109.746 105.2761 109.7289 111.166 110.1411 122.3712 118.7215 118.5906 124.7389 115.7544 119.1962 120.0646 118.9271 120.941 114.3039 108.9191 107.7994 109.8427 109.2374 106.4274 114.0764 106.6548 108.1415 109.5417 109.891 108.3483 112.4743 109.5597 109.3541 109.1467 109.5222 106.6114 121.2989 118.6392 120.0522 121.4739 122.2041 116.3219 121.3444 120.0291 118.5557 119.6439 120.0059 120.3345 119.5521 120.0495 120.3854 110.9685 111.543 110.915 107.8344 107.5212 107.8907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 17 17 17 37 37 37 14 14 37 37 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 2 2 4 4 10 10 16 16 10 10 12 12 11 11 18 18 11 11 17 17 15 15 15 30 30 30 31 31 31 14 14 14 30 30 30 31 31 31 13 13 13 34 34 34 35 35 35 11 11 36 36 12 12 38 38 16 16 39 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 14 14 14 14 14 14 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 6 26 27 7 28 29 8 22 23 8 22 23 9 24 25 9 24 25 2 11 2 11 13 32 33 13 32 33 3 12 3 12 1 26 27 1 26 27 1 26 27 1 28 29 1 28 29 1 28 29 12 16 12 16 17 18 17 18 19 36 19 36 3 5 3 5 20 38 20 38 5 32 33 5 32 33 5 32 33 21 34 35 21 34 35 21 34 35 41 42 43 41 42 43 41 42 43 20 39 20 39 19 40 19 40 18 40 18 -59.2919 -179.3582 61.8869 60.4416 -60.8283 -179.3365 -53.3564 65.6915 -175.8467 119.7982 -121.1539 -2.6921 54.127 175.545 -65.9597 -119.5266 1.8913 120.3867 178.7785 5.3273 -8.4149 178.1339 96.4357 -24.6339 -140.9794 -80.4888 158.4416 42.0961 -4.7868 175.2878 172.1116 -7.8138 55.0845 171.9098 -66.0752 -63.9479 52.8774 174.8925 177.2309 -65.9438 56.0713 -56.7422 64.5379 -173.3807 -175.8838 -54.6037 67.4777 62.9932 -175.7267 -53.6452 105.3208 -68.2021 -80.9852 105.4918 5.0605 -171.9853 178.3769 1.3311 174.333 -4.5335 0.4287 -178.4379 -21.3435 158.5813 155.6418 -24.4333 -1.9962 174.8997 -179.0153 -2.1194 62.5418 -178.0059 -59.082 -60.7224 58.7298 177.6538 -175.811 -56.3588 62.5652 179.2444 -59.1773 57.3329 -57.9915 63.5869 -179.903 58.391 179.9693 -63.5205 -59.7969 179.9439 59.6496 178.3899 58.1306 -62.1637 62.0191 -58.2401 -178.5344 -1.5708 179.8649 177.2799 -1.2844 0.8709 179.5661 -176.0695 2.6257 0.9162 -177.7745 179.4756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:21,15,13,20,19,18,16,14,6,7,8,9,12,11,17,10,5,4,3,2,1/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43OO1O1NNCCCCC3C3C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s1s7;s2s4;s10;s11;;s5s13;s13;s11;s3s5s12;s12;s16;s18s19;s15;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s15;s16;s5;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.939844 0.000000 5.063348 2.843654 0.000000 2.817475 2.336699 3.316473 0.000000 5.830848 4.802085 2.318798 4.585707 0.000000 2.428096 3.690738 4.045102 1.467874 4.588506 0.000000 2.420431 2.851320 4.100829 1.462049 5.667872 2.462389 0.000000 1.429736 4.677062 4.402981 2.454513 4.736916 1.524096 2.847240 0.000000 1.430095 4.071431 4.443321 2.450668 5.739910 2.853041 1.521749 2.357095 0.000000 4.170315 1.230226 2.692602 1.395939 4.211974 2.549199 2.472603 3.669215 3.614709 0.000000 5.066383 2.296345 2.869644 2.457586 3.670009 2.948084 3.806737 4.194253 4.806375 1.469011 0.000000 5.547112 3.184795 2.344946 3.324768 2.433707 3.571141 4.670763 4.487557 5.361676 2.494791 1.393801 0.000000 5.366404 6.105640 3.544434 5.340678 2.469073 5.165627 5.980301 4.540497 5.406759 5.514660 5.491944 4.576254 0.000000 6.172781 5.657457 2.870943 5.418211 1.445222 5.458627 6.251593 5.245496 6.025212 5.199871 4.936142 3.797865 1.525087 0.000000 5.506141 6.906879 4.583134 5.760987 3.009549 5.189410 6.533466 4.478977 5.923224 6.093596 5.870559 4.953294 1.530471 2.542012 0.000000 5.863006 3.145315 4.242475 3.290019 4.808701 3.553732 4.584479 4.994134 5.739294 2.462401 1.393964 2.415962 6.737276 6.165518 6.935208 0.000000 5.301923 3.419613 1.242396 3.526925 1.398517 3.871384 4.632868 4.337321 4.993332 2.914021 2.486046 1.457172 3.343390 2.504594 4.049712 3.759810 0.000000 6.678846 4.432555 3.540366 4.568290 2.832947 4.556781 5.974500 5.481873 6.653140 3.769145 2.414163 1.394827 5.192012 4.257747 5.314046 2.789631 2.453811 0.000000 6.943527 4.404301 5.003386 4.543145 5.022556 4.543258 5.907365 5.903829 6.961117 3.747843 2.414323 2.789710 7.169779 6.458939 7.197309 1.394863 4.246635 2.415877 0.000000 7.302666 4.927052 4.722497 5.065882 4.204400 4.970823 6.498937 6.116380 7.356631 4.256568 2.787806 2.415991 6.495272 5.636944 6.470844 2.416006 3.738525 1.394813 1.394880 0.000000 5.284069 7.733906 5.644863 6.268259 4.422739 5.551578 6.804035 4.479000 5.902540 6.884541 6.868313 6.150203 2.520743 3.886835 1.520744 7.909268 5.282051 6.623017 8.282291 7.697387 0.000000 2.712611 4.204702 5.046000 2.062933 5.619633 1.096347 2.747497 2.160765 3.283195 3.131377 3.522833 4.366890 6.226195 6.539711 6.146350 3.751803 4.869986 5.235221 4.734457 5.392695 6.397182 0.000000 3.368529 3.933620 3.907465 2.135057 3.989864 1.091537 3.411044 2.157386 3.827607 2.706661 2.523348 2.902463 4.907594 5.033207 4.776256 3.055958 3.406476 3.668260 3.790985 4.053434 5.343737 1.770064 0.000000 3.369104 2.433043 3.997499 2.118639 5.907597 3.406312 1.094111 3.826454 2.163318 2.564238 4.027724 4.888344 6.303599 6.425032 7.068279 4.859175 4.760426 6.244126 6.221372 6.811387 7.434827 3.745682 4.233667 0.000000 2.701020 3.458399 5.094565 2.060561 6.571240 2.747528 1.096267 3.272136 2.160204 3.070097 4.302606 5.346570 6.946688 7.245040 7.365526 4.785073 5.524039 6.563027 6.114376 6.890173 7.555525 2.577558 3.751132 1.772979 0.000000 2.050630 5.662220 5.296270 3.399997 5.244146 2.160031 3.834686 1.094386 3.292537 4.579748 4.891780 5.107681 4.922774 5.746139 4.516659 5.527106 5.050388 5.905973 6.272341 6.442675 4.309997 2.473698 2.511388 4.861260 4.074917 0.000000 2.068188 4.681799 3.761373 2.785997 3.927243 2.175939 3.257472 1.096356 2.612378 3.751016 4.198960 4.179789 3.462025 4.250096 3.526010 5.216906 3.710473 5.187486 6.054442 6.041795 3.620813 3.078674 2.493109 4.045348 3.951269 1.769790 0.000000 2.069317 4.063981 3.804219 2.778007 5.100615 3.255667 2.176495 2.610929 1.096616 3.691838 4.812088 5.111808 4.548579 5.188913 5.255555 5.937188 4.463057 6.421033 7.095771 7.303432 5.297764 3.954812 4.037464 2.503499 3.080147 3.589765 2.383640 0.000000 2.050788 4.782718 5.354072 3.396140 6.762410 3.842768 2.158703 3.292278 1.094287 4.504822 5.787996 6.405815 6.258623 6.946550 6.815841 6.666782 6.010562 7.717100 7.935127 8.397658 6.648564 4.090734 4.864305 2.519665 2.476252 4.090787 3.589523 1.771177 0.000000 4.377404 5.393189 3.101594 4.488708 2.735670 4.406116 4.979971 3.697647 4.332568 4.811559 5.038820 4.365316 1.096930 2.156979 2.158237 6.328117 3.155861 5.233450 6.955444 6.484605 2.761065 5.464179 4.347138 5.310509 5.956505 4.225519 2.605646 3.455061 5.166062 0.000000 6.017282 6.898985 4.286288 6.226229 3.395470 6.121439 6.705088 5.363591 5.987375 6.417830 6.493690 5.580104 1.096600 2.144452 2.159245 7.774110 4.264963 6.195472 8.226962 7.527030 2.732505 7.174925 5.948368 6.951089 7.700318 5.735578 4.269541 5.038324 6.720247 1.763444 0.000000 6.417104 5.404382 2.569888 5.524226 2.077695 5.837395 6.207761 5.670203 6.025731 5.182101 5.100033 4.061473 2.156092 1.095298 3.482833 6.401376 2.644649 4.685185 6.814138 6.076112 4.671759 6.928307 5.545626 6.196413 7.257910 6.322081 4.680654 5.107327 6.868012 2.489551 2.446338 0.000000 7.166713 6.606127 3.828179 6.424010 2.055860 6.376548 7.319618 6.171352 7.094428 6.147259 5.712699 4.450951 2.167029 1.095185 2.788582 6.845533 3.314909 4.604893 6.946571 5.952010 4.185029 7.435500 5.840968 7.503479 8.295270 6.562573 5.183859 6.263221 8.018816 3.070007 2.502365 1.771234 0.000000 5.108207 6.402952 4.344621 5.135570 2.711000 4.417171 6.068310 3.897684 5.631783 5.469572 5.109757 4.249975 2.170057 2.810793 1.095804 6.059685 3.618924 4.541014 6.267267 5.588272 2.140410 5.326573 3.867749 6.690372 6.817759 3.868693 3.087419 5.121899 6.605591 2.500709 3.070827 3.812758 3.160783 0.000000 6.589393 7.697094 5.232800 6.703092 3.330716 6.128329 7.553959 5.516666 7.002048 6.908721 6.521164 5.453386 2.163997 2.763125 1.096149 7.527214 4.584170 5.574813 7.615647 6.723638 2.146502 7.071539 5.597227 8.057218 8.390873 5.495306 4.592700 6.315906 7.902534 3.066363 2.521131 3.755448 2.559173 1.765565 0.000000 5.892129 3.221864 4.942564 3.346555 5.768896 3.705886 4.429249 5.220340 5.733381 2.676990 2.161773 3.405401 7.542930 7.075623 7.754717 1.086927 4.644677 3.876505 2.147701 3.396487 8.611699 3.625700 3.462415 4.685193 4.398521 5.757799 5.625484 6.105306 6.551773 7.021967 8.565862 7.260203 7.819944 6.875461 8.421234 0.000000 6.245005 5.421832 3.215909 5.037953 1.014512 4.799027 6.244338 5.006966 6.345166 4.699027 3.899760 2.601565 2.960111 2.101880 3.001155 4.825282 2.099544 2.527974 4.785992 3.802522 4.461128 5.752418 4.015040 6.595801 7.057777 5.333681 4.286753 5.805515 7.403119 3.379897 3.907847 2.938708 2.303455 2.497900 3.120390 5.841028 0.000000 7.312047 5.277167 3.861153 5.417385 2.575200 5.341959 6.789029 6.067184 7.315531 4.670184 3.414429 2.179940 4.954042 3.871577 5.027874 3.874759 2.702378 1.086233 3.382495 2.127033 6.443674 6.098364 4.425439 7.044977 7.456674 6.431903 5.619129 6.958077 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0.76839 0.95181 0.09481 0.08296 0.18431 1.17433 0.81416 0.74703 0.58909 0.89577 0.98273 0.74465 0.09203 0.21549 0.06661 1.17440 0.81383 0.78929 0.24789 0.79687 0.87561 0.86587 0.13734 0.11748 0.06535 1.17427 0.81368 0.76052 0.38701 0.89769 0.92493 0.82057 -0.00174 -0.12016 0.11975 1.17425 0.81372 0.75471 0.43544 0.89160 0.92598 0.83838 0.05766 -0.17890 0.13667 1.17427 0.81421 0.72856 0.59292 0.89884 0.90450 0.87339 0.11828 0.15960 0.07405 1.17425 0.81425 0.73311 0.61792 0.79968 0.93127 0.93282 0.05643 0.17805 0.18675 1.17426 0.81429 0.72664 0.58360 0.89799 0.90192 0.87678 0.14124 0.15774 0.09665 1.17434 0.81397 0.75386 0.53548 0.88433 0.93611 0.81773 0.11764 0.18177 0.16840 1.17443 0.81382 0.78814 0.24167 0.88339 0.80418 0.84493 0.11252 0.10973 0.10482 1.17433 0.81396 0.75089 0.54357 0.89095 0.93028 0.81767 0.13223 0.14525 0.19757 1.17439 0.81410 0.75764 0.51096 0.89262 0.91062 0.81924 0.17950 -0.02239 0.19869 1.17437 0.81410 0.75452 0.52563 0.87930 0.92876 0.82036 0.05790 0.10838 0.19219 1.17421 0.81433 0.72608 0.67782 0.89774 0.90593 0.92034 0.17071 0.18863 0.21573 0.51711 0.25052 0.51573 0.25004 0.50813 0.22748 0.51693 0.25968 0.51899 0.25712 0.51929 0.28176 0.51768 0.27075 0.51897 0.25595 0.51645 0.26193 0.51723 0.27778 0.51344 0.22494 0.52014 0.27009 0.52001 0.27847 0.51972 0.28241 0.51847 0.22285 0.50135 0.19325 0.52138 0.23866 0.51979 0.24007 0.52016 0.24269 0.51494 0.27096 0.51593 0.26647 0.51520 0.26842 -1.6024 3.0713 5.1964 6.2452 -120.6783 -113.7000 -134.3238 -5.5954 13.7566 4.8100 2.2224 9.2007 -11.4231 -5.5954 13.7566 4.8100 60.1911 37.1352 12.6076 31.1463 29.8483 18.9420 2.6489 3.8693 -22.3358 -7.5232 -4017.0145 -3096.6520 -1070.3062 -5.3438 172.0326 -37.7192 142.6118 34.0122 -33.5037 -1225.5963 -858.5710 -703.0209 14.7312 92.1418 33.9333 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 0 268.1827999999999 AuxInfo=1/0/N:21,15,13,20,19,18,16,14,6,7,8,9,12,11,17,10,5,4,3,2,1/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43OO1O1NNCCCCC3C3C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s1s7;s2s4;s10;s11;;s5s13;s13;s11;s3s5s12;s12;s16;s18s19;s15;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s15;s16;s5;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.909028 0.000000 4.223281 3.346235 0.000000 2.875609 2.329355 3.115125 0.000000 5.483485 5.229949 2.322854 4.678396 0.000000 2.484743 3.709845 3.525308 1.475495 4.428425 0.000000 2.484604 2.809546 3.882443 1.479675 5.761313 2.477316 0.000000 1.471869 4.635632 3.483940 2.476948 4.297490 1.545779 2.896503 0.000000 1.479824 3.949261 3.809988 2.464459 5.610384 2.887219 1.540126 2.414929 0.000000 4.148428 1.271954 2.787516 1.385826 4.398440 2.552059 2.476145 3.599264 3.527069 0.000000 5.072343 2.407043 2.940237 2.500918 3.742893 2.991364 3.868630 4.123067 4.762801 1.521739 0.000000 5.403431 3.462473 2.440789 3.375757 2.464220 3.511318 4.733495 4.250493 5.260256 2.612580 1.426722 0.000000 5.144858 6.825452 3.607862 5.710473 2.536122 5.158121 6.387926 4.235121 5.622431 5.963504 5.762121 4.749660 0.000000 5.698340 6.133680 2.840736 5.519753 1.475290 5.265020 6.345782 4.715276 5.850642 5.406117 5.030328 3.852740 1.547022 0.000000 5.812444 7.742839 4.726301 6.407486 3.131143 5.554538 7.237557 4.718574 6.565724 6.726814 6.295345 5.230185 1.545347 2.597936 0.000000 6.142367 3.061526 4.341476 3.432952 4.899121 3.858896 4.736930 5.213441 5.860936 2.489869 1.417477 2.453117 7.033189 6.279780 7.401504 0.000000 4.827570 3.841748 1.273524 3.499902 1.388348 3.579531 4.608830 3.749436 4.696580 3.053633 2.545600 1.511322 3.439269 2.504499 4.226033 3.839930 0.000000 6.690898 4.638065 3.684630 4.689150 2.905336 4.659063 6.096857 5.429915 6.655651 3.884000 2.453620 1.421997 5.355576 4.350116 5.553834 2.806141 2.552667 0.000000 7.283000 4.363687 5.145864 4.725460 5.131192 4.911017 6.093852 6.193879 7.129231 3.810562 2.464673 2.846318 7.441353 6.590038 7.614733 1.410157 4.357414 2.439122 0.000000 7.526369 5.013588 4.880723 5.243435 4.301795 5.253747 6.676720 6.291570 7.474461 4.358688 2.845904 2.468488 6.704097 5.754145 6.781625 2.440936 3.853173 1.409375 1.413471 0.000000 5.859831 8.687294 5.815456 7.059866 4.555335 6.040151 7.710175 4.963075 6.851519 7.630813 7.368129 6.468086 2.568398 3.966432 1.544102 8.466115 5.483651 6.890291 8.769246 8.049832 0.000000 2.758756 4.314301 4.623311 2.111514 5.465732 1.109328 2.770532 2.173091 3.319633 3.254684 3.720199 4.417799 6.094319 6.314040 6.345581 4.278509 4.653983 5.447781 5.317459 5.836862 6.658914 0.000000 3.440915 3.943512 3.447467 2.124910 3.834242 1.102395 3.423940 2.193975 3.871402 2.676297 2.501446 2.793477 4.904752 4.876919 5.116539 3.297466 3.107294 3.750793 4.124228 4.320763 5.768441 1.791924 0.000000 3.448482 2.299088 4.015654 2.098423 6.124279 3.402711 1.102859 3.873689 2.198714 2.504950 4.023663 4.960777 6.932115 6.697874 7.916393 4.833924 4.867994 6.321982 6.223923 6.862999 8.503934 3.762034 4.212441 0.000000 2.763060 3.527298 4.916970 2.119959 6.648791 2.779755 1.108155 3.327590 2.180115 3.195310 4.494924 5.491597 7.219703 7.287434 7.936086 5.126911 5.528055 6.782308 6.482399 7.210208 8.280774 2.612560 3.783585 1.802149 0.000000 2.062082 5.655813 4.351072 3.434157 4.692513 2.195634 3.875091 1.103185 3.342664 4.550195 4.868079 4.876138 4.300136 5.046640 4.449577 5.849120 4.413024 5.884878 6.689710 6.711441 4.422434 2.475213 2.585694 4.905628 4.111334 0.000000 2.119367 4.559684 2.634542 2.778956 3.397101 2.184404 3.305286 1.108725 2.675841 3.577678 3.977136 3.797159 3.258541 3.662662 3.973344 5.240639 2.960385 4.987962 6.142420 6.039323 4.427899 3.091177 2.507181 4.084645 4.007890 1.815099 0.000000 2.128216 3.829085 3.045778 2.751676 4.966367 3.277642 2.180745 2.671251 1.109197 3.485443 4.629461 4.901380 4.950738 5.055123 6.079374 5.877410 4.097061 6.304131 7.081644 7.265356 6.505057 3.985535 4.065432 2.505988 3.096584 3.661571 2.450678 0.000000 2.064898 4.694457 4.789124 3.428485 6.641950 3.874324 2.193685 3.337619 1.102068 4.461986 5.786254 6.339342 6.451774 6.765149 7.426984 6.826052 5.751442 7.742109 8.134519 8.539596 7.575763 4.117159 4.908002 2.605527 2.494030 4.116456 3.653608 1.812926 0.000000 4.052629 6.212183 3.202702 4.885532 2.796571 4.314841 5.437445 3.235445 4.584519 5.328591 5.352836 4.572163 1.107203 2.174836 2.185307 6.666373 3.278480 5.419296 7.257576 6.717538 2.802235 5.222416 4.247539 6.046561 6.231480 3.357423 2.268848 3.984062 5.394761 0.000000 5.693339 7.573363 4.302932 6.537545 3.457834 6.066125 7.048987 5.000837 6.115518 6.811209 6.724707 5.726273 1.109155 2.161607 2.178947 8.035239 4.331023 6.345440 8.473521 7.719919 2.796698 6.992552 5.919876 7.538637 7.905455 5.063652 4.017967 5.362929 6.821428 1.775025 0.000000 5.593250 5.744633 2.440868 5.388436 2.080333 5.400223 6.037073 4.830479 5.494013 5.208995 5.068459 4.040736 2.180249 1.103637 3.536515 6.391699 2.573840 4.739644 6.851953 6.138739 4.746143 6.488593 5.182772 6.242725 7.056080 5.349828 3.730903 4.564747 6.335530 2.494846 2.462947 0.000000 6.793861 7.008367 3.786378 6.545732 2.102577 6.281499 7.420983 5.780249 6.953458 6.323802 5.790134 4.491042 2.187699 1.107603 2.848507 6.942638 3.309103 4.687484 7.066510 6.060758 4.275449 7.317673 5.796195 7.735219 8.367625 6.039828 4.747205 6.136489 7.859317 3.094053 2.511431 1.792874 0.000000 5.610136 7.270059 4.526098 5.879913 2.810944 4.928534 6.867116 4.337832 6.400992 6.170591 5.590732 4.556256 2.183399 2.844442 1.109533 6.582408 3.816455 4.784390 6.722668 5.913245 2.176959 5.668985 4.337399 7.587054 7.501027 4.032374 3.726592 6.030084 7.342459 2.542670 3.096480 3.850720 3.195152 0.000000 6.889018 8.458097 5.355233 7.308923 3.465788 6.518115 8.199790 5.776575 7.570253 7.485290 6.913720 5.711471 2.181088 2.827151 1.110001 7.964989 4.747080 5.811788 8.020376 7.031583 2.182170 7.334608 5.986918 8.818181 8.938988 5.538053 4.987617 7.013144 8.442963 3.098792 2.531346 3.820820 2.626785 1.779700 0.000000 6.273978 2.961865 5.008498 3.478178 5.859600 4.077668 4.577665 5.539442 5.894495 2.637101 2.167065 3.439220 7.867522 7.188661 8.279343 1.095014 4.709967 3.900673 2.175816 3.434623 9.253352 4.280502 3.746504 4.590784 4.786404 6.207423 5.729199 6.060990 6.756602 7.392999 8.851028 7.224666 7.915547 7.467066 8.912226 0.000000 6.095542 5.803465 3.225666 5.193144 1.019935 4.772433 6.407042 4.780644 6.358518 4.891190 3.967117 2.605889 3.017833 2.157517 3.113753 4.911431 2.087794 2.566784 4.885641 3.880737 4.576102 5.718006 3.986174 6.830599 7.209478 5.013392 4.013453 5.818504 7.418469 3.411559 3.984487 2.979362 2.415768 2.557196 3.282351 5.939019 0.000000 7.236753 5.515955 3.982592 5.522433 2.609090 5.393144 6.889959 5.933661 7.268875 4.784173 3.449724 2.187281 5.026819 3.923438 5.133605 3.900536 2.769820 1.096285 3.423651 2.159934 6.565248 6.239959 4.472739 7.130449 7.637765 6.306671 5.348206 6.806629 8.357068 5.313066 5.956988 4.434336 4.020332 4.445083 5.196683 4.994341 2.054387 0.000000 8.152971 5.099979 6.218791 5.549610 6.201778 5.738483 6.858496 7.102992 7.998485 4.663656 3.452937 3.941485 8.505210 7.666090 8.609749 2.175470 5.452549 3.434986 1.095196 2.181974 9.733759 5.992686 4.984563 6.957069 7.128228 7.557146 7.140580 8.028240 8.966063 8.319601 9.547281 7.940975 8.108562 7.678106 8.994602 2.506313 5.898665 4.329726 0.000000 8.541493 6.069592 5.823731 6.326583 4.951640 6.260748 7.767033 7.258818 8.543383 5.452192 3.940892 3.457255 7.333432 6.354034 7.267079 3.436633 4.726866 2.175235 2.182519 1.095197 8.559865 6.805677 5.278405 7.956248 8.283350 7.597365 6.985248 8.316104 9.615469 7.469967 8.331909 6.820552 6.496448 6.386797 7.377490 4.344363 4.371042 2.482262 2.520597 0.000000 6.367508 9.315759 6.303630 7.768376 5.154564 6.850865 8.291464 5.650483 7.287780 8.336902 8.167521 7.240895 2.833066 4.278037 2.197758 9.336916 6.112349 7.706718 9.679812 8.932552 1.106114 7.504542 6.670563 9.033285 8.906950 5.181077 5.038515 6.854281 7.918468 3.160458 2.607486 4.919946 4.481274 3.104430 2.547047 10.124255 5.286982 7.323446 10.673989 9.446133 0.000000 6.619066 9.439754 6.678708 7.747606 5.221380 6.609368 8.479682 5.651072 7.706295 8.321875 7.933993 7.023086 3.533715 4.793717 2.204354 8.916429 6.203071 7.282983 9.096933 8.338564 1.105253 7.124046 6.239237 9.323624 8.973749 4.971756 5.243831 7.444973 8.445262 3.819910 3.813297 5.675031 4.977291 2.524205 2.530938 9.716354 5.044238 6.920462 9.999315 8.748295 1.787154 0.000000 4.949735 8.243327 5.608241 6.433928 4.732518 5.353422 6.968499 4.161637 6.057249 7.171263 7.074350 6.361419 2.831160 4.284170 2.197207 8.181090 5.413564 6.957419 8.627437 8.074439 1.106283 5.880417 5.233417 7.827866 7.455404 3.520753 3.787135 5.837297 6.726340 2.612231 3.157364 4.937331 4.832329 2.541359 3.108030 8.870259 4.864199 6.804164 9.583214 8.687713 1.784418 1.787930 0.000000 0.3371340 0.2559701 0.1729362 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= 247 247 247 247 247 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 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= 14535 NPrTT= 73660 LenC2= 13002 LenP2D= 40974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.28D-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= 245 245 245 245 248 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -956.373479528175 -956.051069165264 0.322410362910 -956.587801277595 -0.536732112330 -956.728169262690 -0.140367985095 -956.802432844863 -0.074263582173 -956.824745162594 -0.022312317731 -956.826165433347 -0.001420270753 -956.826603895881 -0.000438462534 -956.826667278686 -0.000063382805 -956.826669541606 -0.000002262920 -956.826806758715 -0.000137217109 -956.826807153906 -0.000000395191 -956.826807167920 -0.000000014013 -956.826807795015 -0.000000627095 -956.826807863326 -0.000000068311 -956.826807864821 -0.000000001495 -956.826807865155 -0.000000000334 -956.826807865198 -0.000000000043 -956.826807865184 0.000000000014 -956.826807865 19 9.535513206035e+02 -5.768897922964e+03 2.090085229933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 983040000 MDV= 458414464 LenX= 458414464 LenY= 458349507 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. -6.30437131e-01 1.20833769e+00 2.04442253e+00 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016633682 -0.021968967 0.018671174 0.019663886 -0.026542825 -0.048675433 -0.016313995 -0.019170684 -0.032858665 0.005549784 0.014809218 -0.012698256 0.016373421 -0.001382771 0.002590863 0.006552147 -0.000129178 -0.002133443 0.002768090 -0.002283187 -0.002632204 0.001122271 0.008293316 0.007704840 0.004034760 -0.004533043 -0.013022153 -0.020795009 -0.001402917 0.025958167 -0.001604118 -0.003394918 0.014060446 -0.001696511 0.016847091 0.010783989 -0.001340255 0.001793709 0.003433123 -0.002817961 -0.000899513 -0.009526724 -0.002234847 -0.002541800 -0.003306459 0.008605583 -0.002955850 0.004104592 -0.020068498 0.015372014 0.010650903 0.008884075 0.011797901 0.007865903 0.010865832 -0.000729735 0.005696451 0.002996632 0.011112619 0.005530286 -0.002552143 -0.000073532 0.005607925 -0.000021994 -0.005241675 0.010636791 0.003265092 0.007002543 -0.000868878 0.004044905 0.004970057 -0.004765924 0.001091276 -0.011129031 0.002380801 -0.002067710 -0.003120509 0.005724615 -0.002845865 0.009982858 -0.006330364 -0.001738099 0.007821966 -0.007668181 -0.001874930 -0.006084137 0.001261969 0.002459381 -0.005991910 -0.002471592 -0.006719392 0.000305327 -0.003832572 0.002566794 -0.001263153 -0.005655298 -0.004964787 0.007128998 -0.000654574 0.007657652 0.000014599 0.003298545 -0.001090141 0.008743782 0.000813323 0.001326048 -0.005871959 -0.000636795 0.003618674 -0.000267024 0.004747787 -0.004616205 0.003931471 -0.003474409 0.005488693 -0.000107491 0.003466032 0.002023349 0.005378248 0.002943618 -0.006348581 -0.000127772 -0.003291403 -0.003360433 -0.000655931 0.007313891 0.000746807 -0.007436202 -0.000742704 0.048675433 0.009734395 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -956.851891041129 -956.852007280265 -0.000116239135 -956.852004040366 0.000003239898 -956.852112469600 -0.000108429234 -956.852112712656 -0.000000243056 -956.852112962899 -0.000000250242 -956.852113088537 -0.000000125638 -956.852113122768 -0.000000034231 -956.852113123707 -0.000000000940 -956.852113123949 -0.000000000241 -956.852113123968 -0.000000000019 -956.852113123994 -0.000000000026 -956.852113124 12 9.521356228380e+02 -5.712186072092e+03 2.062675085530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 983040000 MDV= 458414464 LenX= 458414464 LenY= 458349507 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.759251 -18.737442 -18.721507 -14.034380 -14.026974 -10.008599 -9.994340 -9.942183 -9.938720 -9.938677 -9.937378 -9.936427 -9.933949 -9.928775 -9.924590 -9.924243 -9.924013 -9.920814 -9.902858 -9.900639 -9.889323 -0.951369 -0.939283 -0.928079 -0.849945 -0.847385 -0.796450 -0.727389 -0.710449 -0.703373 -0.699990 -0.663205 -0.652092 -0.603903 -0.594873 -0.574741 -0.571954 -0.549254 -0.543402 -0.522039 -0.507274 -0.486654 -0.464233 -0.445617 -0.429683 -0.425371 -0.423757 -0.418642 -0.417017 -0.409607 -0.400605 -0.397494 -0.392051 -0.382775 -0.372209 -0.368183 -0.363023 -0.356061 -0.346048 -0.343317 -0.333835 -0.329688 -0.328207 -0.325522 -0.321143 -0.310276 -0.309167 -0.306047 -0.292636 -0.290731 -0.261505 -0.246484 -0.242665 -0.223959 -0.217347 -0.208227 -0.192361 -0.185051 -0.081955 -0.058495 -0.011398 0.000191 0.041500 0.051148 0.063198 0.077513 0.084461 0.092624 0.093598 0.103129 0.108793 0.115107 0.117040 0.119948 0.125370 0.127326 0.130063 0.134934 0.141423 0.146052 0.148066 0.149547 0.153799 0.165793 0.167121 0.171965 0.173288 0.178293 0.179416 0.185230 0.194658 0.197936 0.201713 0.205170 0.210110 0.211929 0.217718 0.221510 0.242218 0.247233 0.252644 0.262337 0.265186 0.271143 0.273979 0.278859 0.279637 0.282217 0.290917 0.292764 0.296631 0.305607 0.309345 0.319046 0.333595 0.335548 0.341440 0.348627 0.349983 0.356661 0.361523 0.365953 0.370470 0.372281 0.382807 0.391373 0.398660 0.403918 0.408084 0.410543 0.412651 0.424985 0.427515 0.434996 0.440809 0.451692 0.464492 0.467497 0.478329 0.481633 0.489228 0.503740 0.511743 0.521160 0.531773 0.540547 0.549623 0.562224 0.579804 0.608777 0.615069 0.621611 0.646855 0.660041 0.674026 0.677736 0.704524 0.710943 0.728751 0.741178 0.760221 0.799300 0.807282 0.817295 0.841834 0.854862 0.869567 0.886870 0.891265 0.893861 0.917490 0.923200 0.933955 0.936307 0.952023 0.967372 0.975765 0.983933 0.989356 1.007562 1.015914 1.023225 1.032038 1.048839 1.067673 1.074169 1.084454 1.094728 1.100997 1.112692 1.122013 1.133766 1.141322 1.154077 1.165374 1.178628 1.197898 1.208809 1.211919 1.229790 1.261341 1.277817 1.296779 1.310130 1.337667 1.437411 1.456492 1.475840 1.495091 1.509455 1.711640 1.726535 1.797041 22.290228 22.465848 22.488118 22.505206 22.549524 22.563177 22.577975 22.583324 22.602418 22.605380 22.636110 22.651164 22.662744 22.668235 22.696820 22.777768 31.485816 31.509145 41.524996 41.575608 41.600641 29.118329 29.116971 29.117482 22.045581 22.046181 15.956014 15.956264 15.958147 15.958783 15.957367 15.953439 15.958552 15.953033 15.954369 15.955459 15.957103 15.955779 15.954226 15.959133 15.957639 15.957705 2.418638 2.328414 2.491964 2.101800 2.173575 1.520988 1.415602 1.551988 1.571502 1.628587 1.513296 1.759589 1.570848 1.573404 1.577960 1.525964 1.470362 1.519864 1.390254 1.205267 1.311749 1.427675 1.236124 1.247060 1.202571 1.372599 1.573283 1.202894 1.221601 1.226234 1.292170 1.345476 1.122821 1.431088 1.249174 1.743465 1.226881 2.066519 1.218478 1.429183 1.244736 1.436617 1.358524 1.256405 1.591483 1.689147 1.343861 1.148432 1.185408 2.046416 1.240015 1.360969 1.960032 2.172162 2.366334 2.328163 2.134639 1.688890 1.474295 2.179396 1.904006 1.353697 1.933551 1.105406 1.094901 1.720367 1.375626 1.162912 1.381637 1.477112 1.296447 1.300080 1.077058 1.267466 1.284202 1.284622 1.450961 1.350722 1.412428 1.300545 1.429342 1.371254 1.040794 1.451637 1.327056 1.501169 1.444881 1.223040 1.388240 1.232977 1.325113 1.181875 1.254707 1.456797 1.395350 1.356954 1.540817 1.475813 1.310908 1.489360 1.588640 1.516589 1.521239 1.824630 1.671536 1.494106 1.545227 1.745988 1.717036 1.478067 1.790655 1.835545 1.640303 1.394759 1.808160 1.734193 1.797326 1.689466 1.793317 1.619037 2.059615 1.682987 1.869630 2.098899 2.239412 1.841347 2.029652 2.014588 2.464378 2.053418 2.221541 2.093967 2.068073 2.097490 2.185086 2.455342 2.196450 2.239855 2.302940 2.075505 2.531882 2.437887 2.097804 2.103277 2.002259 2.075371 2.317561 2.040003 3.137548 1.801738 2.243865 2.241290 2.172685 2.429754 2.379212 2.356158 2.265767 2.307954 2.588760 2.524703 2.723362 2.664982 2.637010 2.638066 2.852726 2.809645 2.738515 2.894440 2.770639 2.939547 2.953280 2.854652 2.842062 2.778649 2.940207 2.927592 2.904407 2.901265 2.897536 2.889069 3.005304 2.771514 2.799243 2.807186 2.644864 2.625837 2.713574 2.693270 2.732442 2.781739 2.594423 2.768066 2.878910 2.852144 2.627408 2.747043 2.760866 2.776706 2.760888 3.008315 2.922756 2.838054 2.842023 2.830693 3.784517 3.259273 2.986980 3.330583 3.030064 5.190964 5.171233 5.266052 57.410678 57.406100 57.414011 57.409000 57.411315 57.401701 57.400717 57.403722 57.399027 57.376926 57.389445 57.382902 57.380460 57.394237 57.399618 57.385986 80.073664 80.072959 105.846771 105.842998 105.842271 9.521356228380D+02 PT6975.200S 2017-09-21T02:23:10.000+02:00 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.224201 -0.219282 -0.231473 -0.136385 -0.378274 -0.367851 -0.364305 -0.312512 -0.321887 0.116095 0.223489 0.150506 -0.338623 -0.424541 -0.371100 -0.383636 0.122370 -0.396708 -0.235356 -0.255519 -0.691515 0.232374 0.234224 0.264395 0.223388 0.223891 0.198956 0.211570 0.225077 0.221623 0.204995 0.261622 0.209775 0.201526 0.197873 0.258677 0.305400 0.239964 0.240144 0.237152 0.214098 0.217606 0.216378 0.00000 -10.00860 -9.99434 -9.94218 -9.93872 -9.93868 -9.93738 -9.93643 -9.93395 -9.92877 -9.92459 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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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13243 0.85934 0.95002 0.90260 1.23948 1.07779 1.08142 0.43865 0.29531 0.27406 1.13253 0.85917 0.97312 0.87079 1.08739 1.24804 1.03613 0.36323 0.42289 0.27387 1.13251 0.85916 0.96942 0.87972 1.27777 1.05905 1.04003 0.43663 0.30804 0.31122 1.15921 0.83109 0.82306 0.67735 1.07371 0.98971 1.01410 0.27553 0.11906 0.16222 1.15917 0.83115 0.82340 0.71328 0.99255 1.05867 1.05598 0.18864 0.27086 0.29031 1.17430 0.81420 0.73378 0.62643 0.85628 0.96283 0.82632 0.05936 0.20335 0.11355 1.17428 0.81422 0.73412 0.61834 0.90539 0.80436 0.94076 0.07910 0.10525 0.18595 1.17440 0.81413 0.74409 0.61989 0.89040 0.76937 0.92891 0.10347 0.09367 0.16622 1.17441 0.81417 0.74624 0.60977 0.83593 0.97321 0.77667 0.07249 0.20776 0.09657 1.17450 0.81391 0.78744 0.28175 0.79725 0.86870 0.82529 0.11205 0.10355 0.09607 1.17437 0.81375 0.75544 0.46049 0.89581 0.90086 0.79576 -0.02791 -0.10992 0.14242 1.17435 0.81380 0.74878 0.50405 0.87599 0.91232 0.81427 0.03205 -0.18744 0.16284 1.17431 0.81421 0.72618 0.61565 0.88326 0.90082 0.87065 0.10320 0.16423 0.08028 1.17432 0.81425 0.73165 0.63611 0.78516 0.94094 0.90740 0.05015 0.20040 0.15720 1.17431 0.81432 0.72522 0.59996 0.88624 0.89330 0.87086 0.13451 0.16238 0.09438 1.17440 0.81398 0.75535 0.55569 0.88899 0.92888 0.79186 0.10397 0.16026 0.18770 1.17451 0.81386 0.78503 0.28569 0.87808 0.81004 0.80606 0.10587 0.08571 0.12118 1.17438 0.81400 0.75010 0.55898 0.89712 0.91901 0.79749 0.11920 0.11843 0.21568 1.17443 0.81413 0.75759 0.52735 0.90492 0.90333 0.79293 0.16354 -0.01671 0.20880 1.17441 0.81413 0.75470 0.54008 0.88383 0.92861 0.79444 0.03943 0.11403 0.20574 1.17426 0.81437 0.72494 0.68824 0.88595 0.90506 0.90949 0.16773 0.20381 0.20907 0.51173 0.25626 0.51227 0.26100 0.50335 0.23384 0.51199 0.26772 0.51558 0.27398 0.51383 0.25855 0.51048 0.26170 0.51551 0.26691 0.51322 0.26966 0.51180 0.28656 0.50835 0.23261 0.51414 0.27785 0.51463 0.29099 0.51382 0.29401 0.51380 0.22698 0.49749 0.19859 0.51723 0.25989 0.51498 0.24808 0.51533 0.25085 0.51032 0.27760 0.51110 0.27224 0.51018 0.27563 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.251119 -0.267167 -0.273554 -0.125036 -0.384008 -0.370397 -0.361777 -0.304551 -0.307207 0.139484 0.198929 0.148996 -0.332793 -0.397574 -0.355480 -0.361088 0.133969 -0.364390 -0.230310 -0.249397 -0.682916 0.232010 0.226738 0.262812 0.220284 0.210446 0.227624 0.227825 0.217575 0.217120 0.201639 0.259042 0.208003 0.194378 0.192171 0.259224 0.303922 0.222880 0.236936 0.233820 0.212080 0.216659 0.214199 0.00000 -6.97006670e-01 1.66065531e+00 1.80991552e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7716 4.2210 4.6003 6.4899 -123.5294 -113.8942 -131.1293 -4.3885 12.9336 1.8080 -0.6784 8.9567 -8.2783 -4.3885 12.9336 1.8080 46.5288 48.4620 -10.7147 33.3932 54.3079 27.3590 -4.3418 4.3428 -15.5141 -3.9693 -4505.3109 -3174.4407 -940.9068 158.1708 245.8760 85.5197 -57.5906 72.3618 -199.6739 -1359.1343 -938.7393 -683.7183 -56.1870 96.4230 81.7252 0 -956.8521131 3.643E-9 2.324E-5 -0.5043758,6.6590965,-6.1547207,-3.2627299,9.6158406,1.3442039 C01 [X(C16H22N2O3)] -0.6970067 1.6606553 1.8099155 @ 0.000013158 -0.000020054 0.000004549 0.000038848 -0.000038383 -0.000089687 0.000005419 0.000000821 -0.000028431 0.000008121 0.000032578 -0.000074923 -0.000017316 0.000046798 -0.000002700 -0.000038972 0.000006676 0.000015385 -0.000009316 0.000037779 -0.000010586 0.000031255 -0.000013512 -0.000009557 -0.000020212 -0.000018578 0.000041858 -0.000030940 0.000020008 0.000134017 0.000013820 0.000003567 -0.000008431 -0.000033608 -0.000050216 -0.000016146 0.000010513 -0.000002773 -0.000004448 0.000034522 0.000002426 0.000045293 0.000023580 0.000012346 0.000009745 -0.000002218 -0.000004863 0.000001302 0.000049414 -0.000035352 -0.000005214 0.000004575 0.000039502 0.000002211 0.000002596 -0.000016982 0.000000957 -0.000008680 0.000007941 -0.000007484 -0.000004973 -0.000004085 -0.000007847 -0.000005038 -0.000017301 0.000017298 0.000011237 -0.000006928 -0.000002728 0.000003508 -0.000007809 0.000009053 -0.000003459 -0.000022897 0.000010942 -0.000008811 0.000013296 0.000002511 -0.000017266 0.000016489 -0.000002729 -0.000004667 0.000012673 -0.000016955 -0.000009423 0.000006109 -0.000015314 -0.000002848 0.000005789 0.000000135 -0.000012401 0.000025802 -0.000007072 -0.000004291 -0.000022549 -0.000007453 -0.000009567 0.000002287 -0.000022561 0.000001006 -0.000004112 0.000004674 -0.000001499 0.000008723 -0.000002083 -0.000001448 -0.000009326 -0.000007123 -0.000010592 -0.000007248 0.000029028 -0.000005753 -0.000003328 -0.000000693 0.000008655 -0.000003620 -0.000001702 0.000005997 -0.000002563 0.000005808 -0.000003739 0.000006185 0.000000062 0.000001124 0.000008633 0.000010983 -0.000000312 -0.000003948 0.000006056 268.1827999999999 AuxInfo=1/0/N:21,15,13,20,19,18,16,14,6,7,8,9,12,11,17,10,5,4,3,2,1/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43OO1O1NNCCCCC3C3C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s1s7;s2s4;s10;s11;;s5s13;s13;s11;s3s5s12;s12;s16;s18s19;s15;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s15;s16;s5;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000175991 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.1827999999999 0 1 AuxInfo=1/0/N:21,15,13,20,19,18,16,14,6,7,8,9,12,11,17,10,5,4,3,2,1/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43OO1O1NNCCCCC3C3C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s1s7;s2s4;s10;s11;;s5s13;s13;s11;s3s5s12;s12;s16;s18s19;s15;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s15;s16;s5;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30824.inp" -scrdir="/scratch/" chk=000175991-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 000175991 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000271 0.000068 0.082908 0.026321 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.746841e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1740.5232294425 254 592 254 78 78 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 0 268.1827999999999 AuxInfo=1/0/N:21,15,13,20,19,18,16,14,6,7,8,9,12,11,17,10,5,4,3,2,1/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43OO1O1NNCCCCC3C3C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s1s7;s2s4;s10;s11;;s5s13;s13;s11;s3s5s12;s12;s16;s18s19;s15;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s15;s16;s5;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.909029 0.000000 4.223281 3.346234 0.000000 2.875609 2.329355 3.115125 0.000000 5.483484 5.229948 2.322854 4.678396 0.000000 2.484743 3.709845 3.525308 1.475495 4.428425 0.000000 2.484605 2.809546 3.882443 1.479674 5.761313 2.477316 0.000000 1.471869 4.635631 3.483940 2.476948 4.297490 1.545779 2.896503 0.000000 1.479824 3.949261 3.809988 2.464459 5.610384 2.887219 1.540125 2.414930 0.000000 4.148428 1.271954 2.787516 1.385826 4.398440 2.552060 2.476145 3.599264 3.527069 0.000000 5.072343 2.407043 2.940237 2.500918 3.742892 2.991365 3.868630 4.123066 4.762801 1.521739 0.000000 5.403431 3.462472 2.440789 3.375757 2.464219 3.511318 4.733495 4.250493 5.260256 2.612580 1.426722 0.000000 5.144858 6.825451 3.607862 5.710473 2.536122 5.158120 6.387925 4.235120 5.622432 5.963504 5.762121 4.749659 0.000000 5.698340 6.133680 2.840737 5.519754 1.475290 5.265020 6.345781 4.715276 5.850643 5.406117 5.030328 3.852740 1.547022 0.000000 5.812443 7.742839 4.726301 6.407486 3.131144 5.554538 7.237556 4.718573 6.565724 6.726814 6.295344 5.230185 1.545348 2.597936 0.000000 6.142367 3.061526 4.341476 3.432952 4.899121 3.858896 4.736930 5.213441 5.860936 2.489869 1.417477 2.453117 7.033189 6.279780 7.401504 0.000000 4.827570 3.841747 1.273524 3.499902 1.388347 3.579532 4.608830 3.749436 4.696581 3.053633 2.545599 1.511321 3.439269 2.504499 4.226033 3.839930 0.000000 6.690898 4.638065 3.684630 4.689150 2.905336 4.659064 6.096857 5.429915 6.655651 3.884000 2.453620 1.421997 5.355576 4.350116 5.553833 2.806141 2.552667 0.000000 7.283000 4.363687 5.145865 4.725461 5.131192 4.911017 6.093852 6.193879 7.129231 3.810562 2.464674 2.846318 7.441352 6.590038 7.614733 1.410158 4.357414 2.439123 0.000000 7.526369 5.013587 4.880723 5.243435 4.301795 5.253747 6.676719 6.291570 7.474461 4.358688 2.845903 2.468488 6.704097 5.754145 6.781624 2.440936 3.853172 1.409375 1.413471 0.000000 5.859831 8.687293 5.815456 7.059866 4.555335 6.040152 7.710174 4.963075 6.851519 7.630813 7.368129 6.468086 2.568398 3.966431 1.544102 8.466115 5.483652 6.890291 8.769246 8.049832 0.000000 2.758757 4.314301 4.623311 2.111513 5.465731 1.109328 2.770532 2.173092 3.319634 3.254684 3.720199 4.417799 6.094319 6.314040 6.345581 4.278509 4.653983 5.447781 5.317459 5.836862 6.658914 0.000000 3.440915 3.943512 3.447467 2.124910 3.834241 1.102396 3.423940 2.193975 3.871402 2.676298 2.501446 2.793477 4.904752 4.876919 5.116538 3.297466 3.107294 3.750793 4.124228 4.320763 5.768440 1.791924 0.000000 3.448483 2.299088 4.015654 2.098423 6.124279 3.402711 1.102859 3.873689 2.198713 2.504950 4.023663 4.960777 6.932114 6.697875 7.916393 4.833924 4.867994 6.321983 6.223924 6.862999 8.503934 3.762034 4.212441 0.000000 2.763061 3.527299 4.916970 2.119959 6.648791 2.779755 1.108155 3.327590 2.180115 3.195311 4.494925 5.491598 7.219703 7.287434 7.936086 5.126912 5.528055 6.782309 6.482400 7.210208 8.280774 2.612560 3.783585 1.802149 0.000000 2.062082 5.655813 4.351073 3.434157 4.692513 2.195634 3.875091 1.103186 3.342664 4.550196 4.868079 4.876138 4.300136 5.046641 4.449577 5.849120 4.413024 5.884878 6.689711 6.711441 4.422434 2.475213 2.585694 4.905628 4.111334 0.000000 2.119367 4.559684 2.634542 2.778956 3.397101 2.184404 3.305286 1.108725 2.675842 3.577678 3.977136 3.797158 3.258540 3.662661 3.973343 5.240638 2.960385 4.987962 6.142420 6.039323 4.427898 3.091177 2.507180 4.084645 4.007891 1.815099 0.000000 2.128216 3.829085 3.045778 2.751677 4.966368 3.277643 2.180745 2.671251 1.109197 3.485443 4.629462 4.901381 4.950738 5.055123 6.079374 5.877410 4.097062 6.304132 7.081645 7.265356 6.505057 3.985535 4.065432 2.505988 3.096584 3.661572 2.450679 0.000000 2.064898 4.694457 4.789124 3.428485 6.641950 3.874324 2.193685 3.337619 1.102067 4.461986 5.786254 6.339342 6.451773 6.765148 7.426983 6.826052 5.751442 7.742109 8.134519 8.539595 7.575763 4.117160 4.908002 2.605527 2.494031 4.116456 3.653608 1.812926 0.000000 4.052629 6.212183 3.202703 4.885533 2.796572 4.314841 5.437444 3.235445 4.584520 5.328591 5.352836 4.572164 1.107203 2.174836 2.185307 6.666373 3.278481 5.419297 7.257577 6.717538 2.802235 5.222416 4.247538 6.046560 6.231480 3.357423 2.268848 3.984062 5.394761 0.000000 5.693339 7.573362 4.302932 6.537545 3.457834 6.066125 7.048986 5.000836 6.115519 6.811209 6.724707 5.726272 1.109155 2.161608 2.178947 8.035239 4.331023 6.345440 8.473521 7.719919 2.796697 6.992552 5.919876 7.538637 7.905455 5.063652 4.017967 5.362929 6.821428 1.775024 0.000000 5.593249 5.744632 2.440868 5.388436 2.080333 5.400222 6.037072 4.830478 5.494013 5.208995 5.068458 4.040735 2.180249 1.103637 3.536515 6.391699 2.573839 4.739644 6.851953 6.138739 4.746143 6.488593 5.182771 6.242725 7.056080 5.349828 3.730902 4.564747 6.335529 2.494846 2.462947 0.000000 6.793861 7.008367 3.786378 6.545733 2.102578 6.281500 7.420983 5.780249 6.953459 6.323803 5.790133 4.491042 2.187700 1.107604 2.848508 6.942638 3.309103 4.687484 7.066510 6.060758 4.275449 7.317673 5.796195 7.735219 8.367626 6.039829 4.747205 6.136490 7.859317 3.094054 2.511431 1.792875 0.000000 5.610136 7.270059 4.526098 5.879913 2.810945 4.928535 6.867116 4.337832 6.400993 6.170591 5.590732 4.556256 2.183399 2.844443 1.109532 6.582408 3.816456 4.784390 6.722668 5.913245 2.176959 5.668985 4.337399 7.587054 7.501027 4.032374 3.726591 6.030084 7.342459 2.542671 3.096480 3.850720 3.195153 0.000000 6.889018 8.458097 5.355234 7.308924 3.465789 6.518116 8.199790 5.776575 7.570254 7.485290 6.913720 5.711471 2.181088 2.827151 1.110002 7.964990 4.747081 5.811788 8.020376 7.031584 2.182170 7.334609 5.986918 8.818182 8.938988 5.538053 4.987617 7.013145 8.442963 3.098793 2.531346 3.820821 2.626786 1.779701 0.000000 6.273979 2.961866 5.008499 3.478178 5.859600 4.077668 4.577666 5.539442 5.894495 2.637102 2.167066 3.439221 7.867522 7.188661 8.279343 1.095014 4.709968 3.900674 2.175816 3.434624 9.253353 4.280502 3.746505 4.590785 4.786405 6.207423 5.729199 6.060991 6.756603 7.393000 8.851029 7.224667 7.915548 7.467067 8.912227 0.000000 6.095542 5.803465 3.225667 5.193144 1.019936 4.772433 6.407042 4.780644 6.358519 4.891190 3.967117 2.605888 3.017834 2.157517 3.113753 4.911431 2.087795 2.566783 4.885641 3.880737 4.576103 5.718006 3.986174 6.830600 7.209479 5.013392 4.013453 5.818505 7.418469 3.411560 3.984487 2.979363 2.415768 2.557196 3.282352 5.939019 0.000000 7.236753 5.515955 3.982593 5.522434 2.609089 5.393144 6.889958 5.933661 7.268876 4.784173 3.449724 2.187281 5.026819 3.923437 5.133604 3.900536 2.769820 1.096285 3.423651 2.159934 6.565248 6.239959 4.472739 7.130450 7.637765 6.306671 5.348205 6.806629 8.357067 5.313066 5.956988 4.434336 4.020332 4.445083 5.196683 4.994342 2.054387 0.000000 8.152971 5.099979 6.218791 5.549610 6.201778 5.738483 6.858496 7.102992 7.998485 4.663656 3.452937 3.941485 8.505209 7.666090 8.609748 2.175470 5.452548 3.434986 1.095195 2.181973 9.733759 5.992685 4.984562 6.957070 7.128228 7.557145 7.140579 8.028240 8.966063 8.319601 9.547281 7.940974 8.108562 7.678106 8.994602 2.506312 5.898665 4.329726 0.000000 8.541493 6.069591 5.823731 6.326583 4.951640 6.260748 7.767033 7.258818 8.543383 5.452192 3.940892 3.457255 7.333433 6.354034 7.267079 3.436633 4.726866 2.175235 2.182518 1.095197 8.559865 6.805677 5.278404 7.956249 8.283350 7.597365 6.985247 8.316105 9.615469 7.469967 8.331909 6.820552 6.496449 6.386798 7.377491 4.344363 4.371042 2.482263 2.520596 0.000000 6.367508 9.315760 6.303631 7.768377 5.154565 6.850866 8.291464 5.650484 7.287781 8.336902 8.167520 7.240895 2.833067 4.278037 2.197758 9.336916 6.112350 7.706718 9.679812 8.932552 1.106114 7.504542 6.670563 9.033285 8.906951 5.181078 5.038515 6.854281 7.918468 3.160458 2.607486 4.919945 4.481275 3.104430 2.547046 10.124256 5.286982 7.323446 10.673989 9.446133 0.000000 6.619066 9.439754 6.678709 7.747606 5.221380 6.609368 8.479682 5.651072 7.706296 8.321875 7.933992 7.023086 3.533715 4.793717 2.204354 8.916429 6.203071 7.282982 9.096933 8.338564 1.105253 7.124046 6.239237 9.323624 8.973749 4.971756 5.243830 7.444973 8.445262 3.819910 3.813296 5.675030 4.977291 2.524204 2.530937 9.716354 5.044238 6.920461 9.999314 8.748295 1.787154 0.000000 4.949735 8.243327 5.608242 6.433928 4.732519 5.353423 6.968500 4.161638 6.057250 7.171264 7.074350 6.361419 2.831160 4.284171 2.197207 8.181090 5.413565 6.957420 8.627437 8.074439 1.106283 5.880418 5.233417 7.827866 7.455405 3.520754 3.787135 5.837298 6.726340 2.612232 3.157364 4.937331 4.832329 2.541359 3.108030 8.870260 4.864200 6.804164 9.583214 8.687714 1.784418 1.787930 0.000000 C16H22N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:21,15,13,20,19,18,16,14,6,7,8,9,12,11,17,10,5,4,3,2,1/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43OO1O1NNCCCCC3C3C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s1s7;s2s4;s10;s11;;s5s13;s13;s11;s3s5s12;s12;s16;s18s19;s15;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s15;s16;s5;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3371340 0.2559701 0.1729362 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= 14535 NPrTT= 73660 LenC2= 13002 LenP2D= 40974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.28D-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= 245 245 245 245 245 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -956.421697547037 -956.483234802656 -0.061537255619 -956.509547129408 -0.026312326752 -955.748727778830 0.760819350578 -956.800944956510 -1.052217177681 -956.797792614502 0.003152342009 -956.808473881176 -0.010681266674 -956.851404257177 -0.042930376001 -956.851650190051 -0.000245932874 -956.851745922030 -0.000095731979 -956.851750457541 -0.000004535511 -956.852023935650 -0.000273478108 -956.852020697394 0.000003238255 -956.852024776557 -0.000004079162 -956.852024776668 -0.000000000111 -956.852024842549 -0.000000065881 -956.852024849320 -0.000000006771 -956.852024849803 -0.000000000483 -956.852024849818 -0.000000000015 -956.852024849876 -0.000000000058 -956.852024850 20 9.521360979333e+02 -5.712186805369e+03 2.062675453143e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916521. IVT= 215656 IEndB= 215656 NGot= 939524096 MDV= 414898136 LenX= 414898136 LenY= 414833179 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= 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713461. 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 3.50D+02 8.32D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.21D+02 2.54D+00. 129 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 4.31D-01 5.52D-02. 129 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.36D-04 8.46D-04. 78 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.46D-08 1.16D-05. 5 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 2.11D-12 1.10D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.05D-15 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 602 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.278 -4.931 218.240 -9.426 14.658 147.671 374.621 13.251 389.690 -10.070 47.572 279.391 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4518.300S 2017-09-21T02:42:22.000+02:00 -18.75925 -18.73741 -18.72151 -14.03436 -14.02697 -10.00858 -9.99434 -9.94218 -9.93872 -9.93867 -9.93738 -9.93643 -9.93395 -9.92877 -9.92459 -9.92424 -9.92401 -9.92081 -9.90286 -9.90064 -9.88932 -0.95135 -0.93928 -0.92808 -0.84994 -0.84738 -0.79644 -0.72739 -0.71045 -0.70337 -0.69999 -0.66320 -0.65209 -0.60390 -0.59487 -0.57474 -0.57195 -0.54925 -0.54340 -0.52204 -0.50727 -0.48665 -0.46423 -0.44561 -0.42968 -0.42537 -0.42375 -0.41864 -0.41702 -0.40961 -0.40060 -0.39749 -0.39205 -0.38278 -0.37221 -0.36818 -0.36302 -0.35607 -0.34604 -0.34332 -0.33383 -0.32969 -0.32821 -0.32552 -0.32114 -0.31028 -0.30917 -0.30605 -0.29264 -0.29073 -0.26150 -0.24648 -0.24267 -0.22395 -0.21735 -0.20821 -0.19236 -0.18505 -0.08195 -0.05850 -0.01140 0.00020 0.04150 0.05115 0.06321 0.07752 0.08446 0.09263 0.09361 0.10313 0.10880 0.11510 0.11704 0.11995 0.12537 0.12734 0.13007 0.13494 0.14144 0.14607 0.14807 0.14955 0.15381 0.16579 0.16714 0.17197 0.17329 0.17830 0.17941 0.18523 0.19466 0.19794 0.20171 0.20518 0.21011 0.21194 0.21772 0.22151 0.24224 0.24725 0.25266 0.26236 0.26519 0.27115 0.27401 0.27886 0.27966 0.28223 0.29095 0.29278 0.29664 0.30563 0.30937 0.31906 0.33362 0.33559 0.34145 0.34864 0.34998 0.35667 0.36153 0.36598 0.37047 0.37230 0.38283 0.39139 0.39866 0.40394 0.40808 0.41055 0.41264 0.42497 0.42755 0.43501 0.44082 0.45171 0.46451 0.46752 0.47831 0.48165 0.48925 0.50375 0.51174 0.52115 0.53178 0.54055 0.54963 0.56224 0.57981 0.60878 0.61508 0.62163 0.64686 0.66010 0.67404 0.67773 0.70453 0.71093 0.72875 0.74117 0.76024 0.79932 0.80728 0.81732 0.84183 0.85487 0.86959 0.88688 0.89128 0.89386 0.91749 0.92319 0.93397 0.93633 0.95202 0.96739 0.97577 0.98393 0.98937 1.00755 1.01592 1.02322 1.03205 1.04885 1.06767 1.07417 1.08446 1.09474 1.10099 1.11269 1.12201 1.13377 1.14133 1.15407 1.16538 1.17864 1.19789 1.20881 1.21193 1.22979 1.26138 1.27780 1.29679 1.31015 1.33766 1.43742 1.45650 1.47585 1.49510 1.50945 1.71164 1.72655 1.79703 22.29023 22.46585 22.48812 22.50521 22.54952 22.56318 22.57798 22.58333 22.60243 22.60538 22.63611 22.65116 22.66274 22.66824 22.69682 22.77777 31.48583 31.50915 41.52500 41.57561 41.60066 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.251125 -0.267251 -0.273646 -0.125104 -0.383987 -0.370270 -0.361841 -0.304572 -0.307186 0.139727 0.198861 0.149035 -0.332598 -0.397818 -0.355450 -0.361075 0.134118 -0.364316 -0.230352 -0.249406 -0.683022 0.231980 0.226703 0.262811 0.220281 0.210448 0.227595 0.227809 0.217564 0.217052 0.201623 0.259076 0.208071 0.194380 0.192145 0.259201 0.303914 0.222871 0.236942 0.233808 0.212110 0.216676 0.214217 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 O O O N N C C C C C C C C C C C C C C C C -0.251125 -0.267251 -0.273646 -0.125104 -0.080073 0.088413 0.121251 0.133470 0.138188 0.139727 0.198861 0.149035 0.086077 0.069329 0.031075 -0.101874 0.134118 -0.141445 0.006591 -0.015598 -0.040019 0.00000 -1.22890110e+00 -1.61579109e+00 -1.54866753e+00 2.22278275e+02 -4.93101302e+00 2.18240087e+02 -9.42578072e+00 1.46581045e+01 1.47671233e+02 -9.9011 -4.7261 -0.0008 -0.0007 -0.0004 6.7009 11.7706 26.0712 32.5571 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 9.0525 25.1986 32.3548 39.5397 65.4354 80.9661 83.2513 93.5591 103.8059 130.9646 151.2000 192.6443 197.6867 220.7561 243.3412 258.3354 282.7693 293.8431 306.6111 325.9043 342.4360 389.9493 402.6313 409.9956 421.6275 462.7893 494.4344 526.9676 544.0384 556.8440 590.0980 627.3688 649.8291 679.7859 696.6418 701.4142 735.4522 771.1261 776.3364 783.9130 792.1555 832.6774 844.1988 849.7765 867.9109 885.2404 911.6744 938.2967 955.3444 970.9587 992.9041 996.9266 1010.0714 1027.5244 1046.3181 1048.7919 1062.1475 1068.6952 1091.8490 1111.3248 1119.3025 1132.4148 1148.2974 1156.9510 1181.1989 1183.4439 1195.9989 1226.1376 1238.9596 1253.7671 1262.8060 1271.0902 1276.4428 1280.0515 1286.9307 1311.3488 1324.8087 1342.9162 1347.4674 1351.0234 1364.4848 1367.1294 1371.6440 1391.8851 1414.4480 1430.1113 1443.8126 1446.8256 1450.9647 1454.7555 1457.7493 1460.6136 1467.3294 1474.2916 1478.5969 1486.6416 1495.1667 1562.3183 1565.3539 1588.7735 1605.9231 2957.8157 2970.9364 2975.0350 2979.2529 2980.5948 2983.2064 2989.5164 2992.1314 3003.1185 3044.8061 3071.7506 3075.3600 3076.1166 3077.9840 3081.6088 3084.5531 3092.0352 3124.0034 3137.6516 3151.4339 3167.9923 3565.8952 3.6913 5.5994 3.7408 3.9376 6.1669 2.3501 2.7145 3.7360 3.6602 5.5100 4.1675 3.1037 3.5385 3.1245 1.1881 3.9268 2.6828 3.0435 3.3492 5.3870 4.7086 3.2921 2.1199 3.2325 4.3466 2.9452 3.9243 2.3571 3.2100 1.3471 2.8078 3.7123 5.0517 5.1221 3.5819 5.5917 1.2713 1.9249 2.0816 2.9272 4.2221 1.6874 1.7378 2.4230 2.6019 1.6692 2.5708 1.7102 1.4067 1.6570 1.4079 2.6858 2.3461 3.9330 2.9036 2.5219 2.5366 2.5295 2.4198 2.2023 1.9973 1.9960 1.9089 2.3523 1.0861 2.7006 1.0909 1.3344 1.7831 1.5321 1.7008 1.4576 1.3934 1.4834 1.1168 1.2459 1.2404 1.2144 1.4932 1.3556 1.3667 1.4432 5.0033 1.2108 2.3335 2.3354 1.1709 1.0915 1.0836 1.1210 1.1378 1.0896 1.9987 1.0673 1.0426 1.0804 2.1057 8.6035 6.7069 6.9773 6.1625 1.0588 1.0681 1.0365 1.0666 1.0610 1.0610 1.0629 1.0656 1.0980 1.1002 1.1003 1.0998 1.1001 1.0982 1.0982 1.0962 1.1021 1.0865 1.0883 1.0941 1.1009 1.0772 0.0002 0.0021 0.0023 0.0036 0.0156 0.0091 0.0111 0.0193 0.0232 0.0557 0.0561 0.0679 0.0815 0.0897 0.0415 0.1544 0.1264 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