Gaussian 09 GINC-KIMIK2072 CBGUSER 000200454 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.18739999999985 0 1 AuxInfo=1/0/N:15,10,20,12,11,17,14,18,8,13,5,6,7,19,9,16,4,3,2,1/CRV:6.3,7.3,8.3,10.3,14.3,15.3,16.3,19.1/rA:45OO1NCCCCCC3CCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s4;s7;s8;s3;s9;s9;s11;s1s13;s14;s16s17;s1s2;s19;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31971.inp" -scrdir="/scratch/" chk=000200454.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200454 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 18 19 20 20 20 16 19 19 6 7 12 5 6 8 9 7 21 22 23 24 10 25 11 26 27 13 14 28 29 30 15 31 32 33 34 35 16 36 17 37 38 39 40 18 18 41 42 20 43 44 45 1.4017 1.3903 1.2022 1.5004 1.5097 1.4899 1.5549 1.5561 1.5466 1.5268 1.547 1.1026 1.1022 1.1097 1.1085 1.5317 1.1181 1.5347 1.1074 1.1084 1.3971 1.411 1.0963 1.0928 1.0988 1.5269 1.1094 1.1071 1.1024 1.0998 1.1021 1.4042 1.0932 1.3939 1.089 1.0962 1.0959 1.0956 1.3928 1.4002 1.0902 1.091 1.4892 1.1033 1.1017 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 A83 A84 A85 16 6 6 7 5 5 5 6 6 8 4 4 4 7 7 21 3 3 3 4 4 23 3 3 3 5 5 10 4 4 4 11 11 26 4 4 13 7 7 7 28 28 29 8 8 8 15 15 31 3 3 3 33 33 34 9 9 16 9 9 17 11 11 11 38 38 39 1 1 13 14 14 18 16 16 17 1 1 2 19 19 19 43 43 44 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 7 12 12 6 8 9 8 9 9 7 21 22 21 22 22 4 23 24 23 24 24 5 10 25 10 25 25 11 26 27 26 27 27 13 14 14 28 29 30 29 30 30 15 31 32 31 32 32 33 34 35 34 35 35 16 36 36 17 37 37 38 39 40 39 40 40 13 18 18 18 41 41 17 42 42 2 20 20 43 44 45 44 45 45 124.5936 108.4482 111.7355 112.3116 103.5749 110.656 108.0175 109.7427 113.4363 111.1472 106.557 111.5633 110.9384 111.6947 110.2874 105.8709 107.7109 107.3228 112.9141 112.1736 110.3988 106.3502 107.2684 107.9014 111.5197 112.3486 109.2497 108.5779 113.1966 109.4164 109.5567 109.615 109.4956 105.2559 121.5281 119.6505 118.7793 110.9461 111.5759 111.2051 108.3813 106.4373 108.0957 111.5561 109.86 110.2206 109.7345 109.7108 105.5865 108.6683 115.1944 108.8885 108.4844 106.9197 108.3793 118.9314 121.7333 119.3251 120.9752 119.6416 119.3831 111.0452 111.67 111.7826 107.2645 107.3895 107.4517 111.6485 125.2806 123.0709 120.9734 119.8692 119.1573 117.2582 121.7355 121.0057 123.7717 106.7371 129.4912 112.5536 110.6872 110.6608 107.7049 107.6909 107.3341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 19 19 16 16 7 7 7 12 12 12 6 6 6 12 12 12 6 6 6 7 7 7 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 6 6 8 8 4 4 4 21 21 21 22 22 22 3 3 3 5 5 5 25 25 25 4 4 4 26 26 26 27 27 27 4 4 14 14 4 4 13 13 8 8 8 31 31 31 32 32 32 9 9 36 36 9 9 37 37 1 1 13 13 14 14 41 41 1 1 1 2 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 16 16 19 19 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 13 18 2 20 4 23 24 4 23 24 5 10 25 5 10 25 33 34 35 33 34 35 7 21 22 7 21 22 7 21 22 3 23 24 3 23 24 3 23 24 11 26 27 11 26 27 11 26 27 13 14 13 14 13 14 3 10 25 3 10 25 3 10 25 28 29 30 28 29 30 28 29 30 15 31 32 15 31 32 15 31 32 16 36 16 36 17 37 17 37 38 39 40 38 39 40 38 39 40 1 18 1 18 18 41 18 41 17 42 17 42 16 42 16 42 43 44 45 43 44 45 178.3182 -1.7013 0.3149 -179.7055 -16.2159 -137.1882 105.9405 -140.5372 98.4906 -18.3808 0.7028 121.9587 -118.8808 124.6805 -114.0636 5.0969 -176.6018 61.4748 -60.4801 61.2686 -60.6547 177.3903 -24.0399 -146.1915 96.0302 -141.5824 96.266 -21.5124 96.5438 -25.6079 -143.3862 24.8308 142.7149 -98.868 143.009 -99.1069 19.3102 -92.0079 25.8763 144.2933 -179.7177 57.7147 -57.2012 66.5911 -55.9764 -170.8924 -59.7011 177.7313 62.8154 -96.6172 80.9934 17.5881 -164.8012 141.8124 -40.577 14.9878 -103.4257 136.0147 137.0564 18.6429 -101.9167 -105.5016 136.0848 15.5253 56.0493 177.0108 -62.2128 174.0891 -64.9494 55.827 -64.9645 55.9971 176.7734 -179.8923 58.1897 -57.7542 -57.4352 -179.3531 64.7029 57.5572 -64.3607 179.6953 178.8374 0.0051 1.2066 -177.6258 -178.8113 1.3466 -1.135 179.023 -179.9535 -60.2797 60.1385 -57.9631 61.7107 -177.8711 57.6153 177.2891 -62.2927 179.4707 -0.5102 -1.6683 178.3507 0.323 -179.7221 -179.8346 0.1203 179.7226 -0.0033 -0.2992 179.975 0.391 -179.881 -179.5642 0.1638 0.6856 -119.8997 121.2344 -179.3364 60.0782 -58.7876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 270 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 45 45 45 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= 72885 LenC2= 12988 LenP2D= 41232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.36D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00261 0.00321 0.00375 0.00436 0.00490 0.00725 0.00899 0.01077 0.01428 0.01525 0.01685 0.01819 0.02028 0.02054 0.02070 0.02115 0.02122 0.02140 0.02146 0.02219 0.02460 0.03501 0.03625 0.03791 0.04069 0.04570 0.04626 0.04736 0.04796 0.04844 0.05103 0.05432 0.05489 0.05527 0.05542 0.05667 0.05702 0.06635 0.06837 0.06902 0.07204 0.07282 0.07391 0.07683 0.07974 0.08296 0.08475 0.08910 0.09908 0.12150 0.12376 0.12647 0.13229 0.15143 0.15377 0.15572 0.15880 0.15921 0.15987 0.16000 0.16001 0.16003 0.16007 0.16012 0.16020 0.16025 0.16042 0.16075 0.16141 0.16584 0.18144 0.18922 0.21232 0.21987 0.22173 0.23563 0.23694 0.24401 0.24638 0.24877 0.25375 0.25976 0.27636 0.28507 0.28891 0.29287 0.29424 0.29822 0.30190 0.30705 0.31613 0.32236 0.32619 0.32672 0.32794 0.32884 0.32927 0.33142 0.33184 0.33328 0.33439 0.33448 0.33491 0.33508 0.33521 0.33543 0.33635 0.33830 0.34016 0.34102 0.34112 0.34165 0.34196 0.34480 0.34535 0.34769 0.34824 0.35684 0.39481 0.41768 0.42572 0.44548 0.45796 0.46053 0.46253 0.46473 0.62843 0.94121 RFO step: Lambda=-2.08402789D-08. 1 2 0.00062148 0.00000020 0.00000013 0.00000002 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 A79 A80 A81 A82 A83 A84 A85 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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.71496 2.65873 2.36163 2.80321 2.82191 2.78248 2.99721 2.96187 2.94029 2.91925 2.93092 2.08605 2.08783 2.08703 2.11909 2.90216 2.12473 2.92362 2.09774 2.09604 2.67835 2.68397 2.08867 2.08872 2.08815 2.91770 2.09097 2.09425 2.08514 2.11730 2.08747 2.66260 2.07134 2.66833 2.06742 2.08885 2.09151 2.09143 2.67317 2.66901 2.07097 2.05924 2.86247 2.07641 2.08624 2.08638 2.18732 1.82674 1.98226 2.01447 1.78446 1.92001 1.90514 1.91938 1.94883 1.97638 1.85510 1.92642 1.94109 1.90956 1.94970 1.88229 1.83925 1.93244 1.93423 1.97340 1.90613 1.87896 1.78496 1.97553 1.91247 1.98524 1.90131 1.90065 2.02220 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0.00000 -0.00001 -0.00035 -0.00030 -0.00036 -0.00031 -0.00036 -0.00031 0.00011 0.00010 0.00012 0.00013 0.00012 0.00013 0.00014 0.00014 0.00015 -0.00007 -0.00007 -0.00008 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00006 -0.00015 -0.00015 -0.00015 -0.00013 -0.00014 -0.00014 -0.00013 -0.00013 -0.00013 0.00003 0.00001 -0.00002 -0.00004 -0.00002 -0.00006 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00004 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00004 -0.00004 -0.00003 0.00003 0.00003 0.00003 0.00000 -0.00001 0.00001 0.00004 0.00001 0.00001 0.00004 -0.00007 -0.00001 0.00007 -0.00005 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 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0.00030 0.00031 0.00034 0.00040 0.00041 0.00044 0.00038 0.00039 0.00042 -0.00016 -0.00009 -0.00011 -0.00018 -0.00011 -0.00013 -0.00008 -0.00001 -0.00003 0.00029 0.00001 0.00022 -0.00006 0.00013 -0.00015 0.00033 0.00022 0.00024 0.00040 0.00028 0.00030 0.00042 0.00031 0.00033 0.00006 0.00004 0.00001 0.00018 0.00016 0.00013 0.00004 0.00002 -0.00001 -0.00011 -0.00014 -0.00012 -0.00012 -0.00015 -0.00013 -0.00014 -0.00017 -0.00015 -0.00004 -0.00004 0.00022 0.00022 0.00002 0.00011 -0.00026 -0.00017 0.00035 0.00035 0.00035 0.00038 0.00037 0.00037 0.00037 0.00037 0.00036 0.00005 0.00001 0.00005 0.00001 0.00008 0.00018 -0.00002 0.00009 -0.00024 -0.00022 -0.00019 -0.00018 0.00015 0.00014 0.00005 0.00004 -0.00029 -0.00032 -0.00031 -0.00022 -0.00025 -0.00024 0.00000 -0.00001 0.00001 0.00004 0.00002 0.00001 0.00005 -0.00006 -0.00002 0.00008 -0.00003 -0.00003 0.00002 -0.00001 0.00003 0.00000 0.00004 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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-0.00014 0.00022 0.00024 0.00023 0.00029 0.00031 0.00030 -0.00049 -0.00066 -0.00073 -0.00049 -0.00066 -0.00073 -0.00060 -0.00077 -0.00084 0.00036 0.00036 0.00041 0.00048 0.00048 0.00052 0.00044 0.00044 0.00049 -0.00014 -0.00008 -0.00011 -0.00017 -0.00011 -0.00014 -0.00007 -0.00001 -0.00004 -0.00006 -0.00030 -0.00014 -0.00037 -0.00022 -0.00046 0.00044 0.00032 0.00036 0.00052 0.00040 0.00044 0.00056 0.00044 0.00047 -0.00001 -0.00003 -0.00007 0.00014 0.00011 0.00008 -0.00001 -0.00003 -0.00007 -0.00026 -0.00029 -0.00027 -0.00025 -0.00029 -0.00027 -0.00027 -0.00030 -0.00028 -0.00001 -0.00003 0.00021 0.00019 -0.00001 0.00005 -0.00024 -0.00018 0.00037 0.00036 0.00036 0.00040 0.00039 0.00039 0.00039 0.00038 0.00038 0.00005 -0.00001 0.00007 0.00001 0.00007 0.00015 0.00001 0.00009 -0.00023 -0.00023 -0.00016 -0.00016 0.00013 0.00013 0.00005 0.00005 -0.00033 -0.00036 -0.00034 -0.00019 -0.00022 -0.00020 2.71496 2.65872 2.36164 2.80325 2.82193 2.78249 2.99726 2.96181 2.94027 2.91933 2.93089 2.08602 2.08784 2.08701 2.11912 2.90216 2.12477 2.92361 2.09773 2.09601 2.67837 2.68397 2.08866 2.08873 2.08814 2.91771 2.09096 2.09425 2.08513 2.11730 2.08746 2.66260 2.07134 2.66832 2.06743 2.08884 2.09151 2.09143 2.67316 2.66901 2.07097 2.05923 2.86248 2.07640 2.08623 2.08638 2.18734 1.82675 1.98225 2.01438 1.78445 1.92014 1.90511 1.91934 1.94875 1.97642 1.85514 1.92641 1.94106 1.90969 1.94948 1.88237 1.83923 1.93246 1.93424 1.97339 1.90604 1.87906 1.78503 1.97558 1.91242 1.98526 1.90115 1.90070 2.02214 1.87451 1.91711 1.89302 1.90710 1.84097 2.08037 2.14542 2.05580 1.95697 1.92606 1.91749 1.87612 1.89251 1.89301 1.95715 1.91907 1.91000 1.91363 1.90703 1.85406 1.92592 1.96956 1.91296 1.88916 1.87978 1.88382 2.10732 2.09050 2.08503 2.10798 2.10114 2.07406 1.94481 1.93851 1.93935 1.88009 1.88141 1.87676 1.96707 2.18934 2.12676 2.12328 2.08695 2.07295 2.04515 2.11537 2.12266 2.18315 1.91180 2.18824 1.94626 1.90603 1.90582 1.91680 1.91594 1.87142 3.12461 -0.01125 0.00466 -3.13748 -0.72960 -2.86908 1.33013 -2.94167 1.20203 -0.88194 0.75639 2.89950 -1.25856 2.94844 -1.19165 0.93349 -3.09159 1.07567 -1.02426 1.08194 -1.03398 -3.13392 0.07028 -1.99891 2.19569 -1.96838 2.24561 0.15703 2.13616 0.06697 -2.02161 0.38789 2.50086 -1.69072 2.42712 -1.74309 0.34851 -1.64676 0.46622 2.55782 2.99898 0.88051 -1.11324 1.04651 -1.07196 -3.06571 -1.14714 3.01757 1.02383 -1.29711 1.78227 0.66286 -2.54095 2.84068 -0.36313 -0.49560 -2.63213 1.52753 1.58457 -0.55196 -2.67549 -2.61564 1.53102 -0.59251 1.16130 -3.03099 -0.94447 -3.09418 -1.00328 1.08324 -0.97039 1.12051 -3.07616 -3.13859 1.01072 -1.01948 -1.03005 3.11926 1.08906 0.96846 -1.16541 3.08757 3.09631 -0.01740 0.01375 -3.09996 -3.09060 0.04727 -0.01040 3.12747 3.13527 -1.05165 1.03676 -1.01095 1.08531 -3.10947 1.01446 3.11072 -1.08406 3.13903 -0.00806 -0.03036 3.10574 0.00118 -3.13974 -3.13675 0.00551 3.13396 -0.00291 -0.00142 -3.13828 0.00482 -3.14153 -3.13744 -0.00060 -0.00416 -2.12573 2.11618 3.13688 1.01532 -1.02596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.003267 0.000622 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.194488e-08 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 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 18 19 20 20 20 16 19 19 6 7 12 5 6 8 9 7 21 22 23 24 10 25 11 26 27 13 14 28 29 30 15 31 32 33 34 35 16 36 17 37 38 39 40 18 18 41 42 20 43 44 45 1.4367 1.4069 1.2497 1.4834 1.4933 1.4724 1.5861 1.5674 1.5559 1.5448 1.551 1.1039 1.1048 1.1044 1.1214 1.5358 1.1244 1.5471 1.1101 1.1092 1.4173 1.4203 1.1053 1.1053 1.105 1.544 1.1065 1.1082 1.1034 1.1204 1.1046 1.409 1.0961 1.412 1.094 1.1054 1.1068 1.1067 1.4146 1.4124 1.0959 1.0897 1.5148 1.0988 1.104 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 A81 A82 A83 A84 A85 16 6 6 7 5 5 5 6 6 8 4 4 4 7 7 21 3 3 3 4 4 23 3 3 3 5 5 10 4 4 4 11 11 26 4 4 13 7 7 7 28 28 29 8 8 8 15 15 31 3 3 3 33 33 34 9 9 16 9 9 17 11 11 11 38 38 39 1 1 13 14 14 18 16 16 17 1 1 2 19 19 19 43 43 44 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 7 12 12 6 8 9 8 9 9 7 21 22 21 22 22 4 23 24 23 24 24 5 10 25 10 25 25 11 26 27 26 27 27 13 14 14 28 29 30 29 30 30 15 31 32 31 32 32 33 34 35 34 35 35 16 36 36 17 37 37 38 39 40 39 40 40 13 18 18 18 41 41 17 42 42 2 20 20 43 44 45 44 45 45 125.3245 104.6643 113.5754 115.4207 102.2422 110.0087 109.1567 109.9725 111.6597 113.2384 106.2892 110.3759 111.216 109.4099 111.7093 107.8474 105.3812 110.7209 110.8233 113.0677 109.2134 107.6567 102.2705 113.1894 109.5765 113.7458 108.9369 108.8993 115.8635 107.3976 109.842 108.465 109.2658 105.4805 119.198 122.9215 117.7894 112.1266 110.3563 109.8598 107.4945 108.4322 108.4646 112.1348 109.9544 109.4364 109.6428 109.2655 106.2301 110.3508 112.8481 109.6064 108.2397 107.7009 107.9332 120.7398 119.7802 119.4609 120.7789 120.3831 118.8377 111.4293 111.0685 111.1166 107.7215 107.7969 107.5307 112.7056 125.4387 121.8548 121.6538 119.5747 118.7715 117.179 121.2018 121.6186 125.086 109.5378 125.3762 111.5138 109.2071 109.1961 109.8227 109.7748 107.2249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 19 19 16 16 7 7 7 12 12 12 6 6 6 12 12 12 6 6 6 7 7 7 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 6 6 8 8 4 4 4 21 21 21 22 22 22 3 3 3 5 5 5 25 25 25 4 4 4 26 26 26 27 27 27 4 4 14 14 4 4 13 13 8 8 8 31 31 31 32 32 32 9 9 36 36 9 9 37 37 1 1 13 13 14 14 41 41 1 1 1 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 16 16 19 19 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 13 18 2 20 4 23 24 4 23 24 5 10 25 5 10 25 33 34 35 33 34 35 7 21 22 7 21 22 7 21 22 3 23 24 3 23 24 3 23 24 11 26 27 11 26 27 11 26 27 13 14 13 14 13 14 3 10 25 3 10 25 3 10 25 28 29 30 28 29 30 28 29 30 15 31 32 15 31 32 15 31 32 16 36 16 36 17 37 17 37 38 39 40 38 39 40 38 39 40 1 18 1 18 18 41 18 41 17 42 17 42 16 42 16 42 43 44 45 43 44 178.963 -0.7125 0.2721 -179.7673 -41.7975 -164.3819 76.2232 -168.5467 68.8689 -50.526 43.3509 166.1357 -72.1062 168.95 -68.2652 53.4929 -177.1477 61.6179 -58.6988 61.9739 -59.2606 -179.5772 4.0548 -114.4914 125.8458 -112.7519 128.702 9.0392 122.427 3.8808 -115.782 22.2037 143.2683 -96.8947 139.0363 -99.8991 19.938 -94.3777 26.6869 146.5239 171.8369 50.4539 -63.7777 59.9703 -61.4126 -175.6442 -65.7224 172.8947 58.663 -74.3152 102.1334 37.9869 -145.5646 162.7716 -20.7799 -28.4212 -150.8282 87.5004 90.7591 -31.6478 -153.3192 -149.8974 87.6956 -33.9758 66.5382 -173.6607 -54.1101 -177.2912 -57.4901 62.0605 -55.5989 64.2022 -176.2471 -179.8131 57.9268 -58.3963 -59.0028 178.7371 62.414 55.5041 -66.756 176.9209 177.4063 -0.9949 0.7758 -177.6253 -177.0782 2.7051 -0.5825 179.2008 179.6167 -60.2761 59.3812 -57.946 62.1612 -178.1816 58.1018 178.2091 -62.1337 179.8501 -0.4611 -1.7436 177.9451 0.0633 -179.9028 -179.7233 0.3106 179.5756 -0.1535 -0.072 -179.8011 0.2687 -180.0035 -179.7649 -0.0371 -0.2196 -121.7747 121.2678 179.7409 58.1858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 250.18739999999985 AuxInfo=1/0/N:15,10,20,12,11,17,14,18,8,13,5,6,7,19,9,16,4,3,2,1/CRV:6.3,7.3,8.3,10.3,14.3,15.3,16.3,19.1/rA:45OO1NCCCCCC3CCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s4;s7;s8;s3;s9;s9;s11;s1s13;s14;s16s17;s1s2;s19;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288371 0.000000 5.149986 7.326957 0.000000 4.870944 6.684392 2.468505 0.000000 5.568698 7.317904 2.461496 1.554899 0.000000 4.985153 7.091716 1.500442 1.556140 2.444411 0.000000 5.517703 7.477621 1.509726 2.486310 1.546969 2.442185 0.000000 6.026240 7.651048 3.729942 1.546647 2.550784 2.537657 3.756903 0.000000 3.622618 5.230033 3.317987 1.526757 2.493444 2.577294 3.299749 2.535132 0.000000 4.924972 6.729976 2.459075 3.438968 2.557586 3.517861 1.531718 4.880169 3.628523 0.000000 6.022688 7.549016 4.560061 2.572389 3.936920 3.107832 4.962840 1.534670 3.048135 5.996853 0.000000 6.430575 8.666365 1.489882 3.695823 3.580949 2.475232 2.491364 4.652142 4.743110 3.485060 5.415640 0.000000 2.321372 4.225746 3.354569 2.552155 3.392388 2.913376 3.637155 3.758318 1.397061 3.559444 4.010076 4.777691 0.000000 4.150285 5.183696 4.642653 2.540308 3.231589 3.873968 4.353885 2.939578 1.410954 4.567392 3.361201 6.056823 2.416729 0.000000 7.441614 8.798708 5.907502 3.923259 5.081468 4.481264 6.224102 2.531536 4.451590 7.353798 1.526933 6.600379 5.490526 4.464343 0.000000 1.401687 2.858624 4.692070 3.829633 4.573303 4.309387 4.860325 4.872704 2.412810 4.470956 4.953345 6.106605 1.404212 2.755784 6.333030 0.000000 3.713969 4.154293 5.676996 3.830789 4.462929 5.006175 5.414764 4.288751 2.440927 5.304285 4.459969 7.140657 2.801196 1.393890 5.485884 2.384713 0.000000 2.481936 2.789598 5.724722 4.366869 5.048249 5.210136 5.655539 5.126030 2.840662 5.288171 5.177081 7.188279 2.458933 2.431499 6.365542 1.392845 1.400159 0.000000 1.390338 1.202208 6.509934 6.200223 6.853841 6.373558 6.815713 7.295062 4.864892 6.074231 7.214867 7.768473 3.652237 5.144890 8.566358 2.471975 4.386741 2.995737 0.000000 2.311576 2.437274 6.943915 7.097695 7.724606 6.979026 7.421374 8.284605 5.924051 6.609853 8.179711 8.024002 4.582515 6.426029 9.577484 3.673515 5.805065 4.435945 1.489228 0.000000 5.438498 6.930251 3.326214 2.212190 1.102641 3.365269 2.206814 3.122296 2.528013 2.596616 4.470488 4.540771 3.437003 2.869281 5.571311 4.359837 3.942280 4.607298 6.608853 7.595574 0.000000 6.643566 8.360800 3.097617 2.203932 1.102154 3.004933 2.188653 2.569821 3.380550 3.390202 4.084052 3.869336 4.419308 3.922786 4.962481 5.603691 5.229754 5.979336 7.930317 8.816700 1.759331 0.000000 4.339019 6.489994 2.115252 2.226312 3.359660 1.109695 3.275498 3.144164 2.663760 4.031895 3.233196 3.024447 2.561311 4.000054 4.676487 3.851943 4.921934 4.887863 5.701797 6.213337 4.125213 4.045536 0.000000 5.995684 8.087172 2.185276 2.202951 3.028663 1.108548 3.115124 2.533761 3.450632 4.406506 2.965050 2.538722 3.937153 4.606756 4.097330 5.309887 5.820813 6.142018 7.375476 7.952434 4.058316 3.223761 1.775639 0.000000 6.607031 8.557682 2.183558 3.341140 2.187201 3.205085 1.118129 4.358531 4.337839 2.165099 5.659375 2.510659 4.753702 5.305037 6.779219 5.972359 6.416066 6.732301 7.889713 8.441884 2.829827 2.315117 4.136059 3.588355 0.000000 6.931611 8.667829 3.783783 2.181069 2.766229 2.734932 3.813747 1.107358 3.488452 5.156214 2.173118 4.383028 4.634896 3.990419 2.756507 5.848135 5.362386 6.188121 8.244207 9.151679 3.535192 2.395288 3.535939 2.338740 4.151182 0.000000 6.385158 7.767350 4.518601 2.183642 2.764666 3.496695 4.217597 1.108380 2.802300 5.201127 2.172344 5.520310 4.175438 2.680567 2.756009 5.102412 3.998467 5.073748 7.567821 8.690047 2.982478 2.653777 4.114212 3.597053 4.773225 1.760870 0.000000 5.213144 7.086840 2.677749 4.271793 3.509847 3.996791 2.179139 5.736364 4.487603 1.096302 6.768389 3.356881 4.173578 5.533075 8.158764 5.036168 6.200200 6.006605 6.305404 6.598523 3.677864 4.268417 4.388101 4.832703 2.539870 5.936881 6.170348 0.000000 5.571005 7.130998 3.429478 4.039284 2.864966 4.399789 2.184373 5.353108 4.177728 1.092813 6.599018 4.363247 4.275590 4.847796 7.869635 5.029270 5.523228 5.628433 6.610655 7.231678 2.562612 3.528440 5.003815 5.233758 2.488897 5.610388 5.470883 1.775304 0.000000 3.863570 5.632445 2.732894 3.268525 2.790561 3.476155 2.184292 4.778146 3.004696 1.098819 5.714726 4.007837 2.674924 3.917448 7.141954 3.427183 4.462308 4.279499 4.995062 5.608614 2.663532 3.812743 3.742552 4.512175 3.092546 5.274774 5.080858 1.758131 1.774146 0.000000 5.313161 6.638026 4.909091 2.810727 4.244563 3.506361 5.282180 2.177787 2.681701 6.075557 1.109393 5.957431 3.520065 2.761967 2.169391 4.211860 3.624573 4.291592 6.402776 7.450648 4.570736 4.604123 3.393524 3.662040 6.124086 3.093027 2.538107 6.871584 6.666606 5.601488 0.000000 5.958736 7.672803 4.243686 2.812054 4.250602 2.747079 4.969456 2.180697 3.395265 6.041130 1.107120 4.922357 4.055646 4.049576 2.167384 5.090908 5.093071 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AuxInfo=1/0/N:15,10,20,12,11,17,14,18,8,13,5,6,7,19,9,16,4,3,2,1/CRV:6.3,7.3,8.3,10.3,14.3,15.3,16.3,19.1/rA:45OO1NCCCCCC3CCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s4;s7;s8;s3;s9;s9;s11;s1s13;s14;s16s17;s1s2;s19;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358520 0.000000 4.998937 7.297802 0.000000 4.916230 6.818740 2.427018 0.000000 5.364455 7.313030 2.370631 1.586057 0.000000 5.050987 7.199796 1.483393 1.567353 2.454877 0.000000 5.788526 7.973514 1.493289 2.510192 1.550977 2.356250 0.000000 6.235366 7.929379 3.681616 1.555934 2.573963 2.558026 3.543654 0.000000 3.700660 5.375207 3.290338 1.544802 2.551476 2.574944 3.614746 2.589221 0.000000 6.102662 8.244013 2.528744 3.855568 2.585028 3.755585 1.535755 4.968961 4.658681 0.000000 6.602714 8.148467 4.530853 2.629578 3.994873 3.115650 4.781553 1.547114 3.224210 6.274688 0.000000 5.861148 8.213697 1.472426 3.780593 3.748134 2.472983 2.507116 4.841872 4.655746 3.134377 5.478453 0.000000 2.368982 4.333749 3.234961 2.555659 3.220631 2.955395 3.882746 3.882910 1.417321 4.627822 4.413473 4.440853 0.000000 4.229493 5.327940 4.682933 2.605485 3.530803 3.845815 4.838541 2.977700 1.420294 5.843353 3.368208 6.056145 2.429621 0.000000 8.070517 9.473474 5.887913 3.986617 5.129472 4.524546 5.943527 2.564667 4.624002 7.427169 1.543982 6.759286 5.893407 4.487977 0.000000 1.436695 2.959775 4.580822 3.860882 4.474729 4.329845 5.213067 5.033054 2.456731 5.777345 5.403339 5.696639 1.408988 2.800104 6.813174 0.000000 3.775989 4.276410 5.692181 3.897477 4.703393 4.979978 5.956439 4.381882 2.462429 6.784686 4.600668 7.023558 2.803974 1.412022 5.655542 2.412686 0.000000 2.534157 2.899262 5.684181 4.423430 5.124123 5.209224 6.146545 5.270614 2.880075 6.788056 5.514954 6.903129 2.467817 2.466128 6.743727 1.414583 1.412379 0.000000 1.406939 1.249720 6.386760 6.269125 6.697559 6.445714 7.154947 7.528886 4.961705 7.360855 7.822074 7.186210 3.714501 5.246044 9.245337 2.526079 4.472512 3.070452 0.000000 2.387345 2.459306 6.851088 7.217554 7.528057 7.140165 7.712401 8.587191 6.080199 7.727886 8.909109 7.395810 4.713796 6.576010 10.389070 3.780119 5.929591 4.547197 1.514756 0.000000 4.769181 6.602063 2.872197 2.225611 1.103888 3.167624 2.182211 3.371093 2.514812 2.645893 4.732928 4.272298 2.894154 3.388940 5.915085 3.942701 4.317484 4.580197 6.020533 6.862003 0.000000 6.339232 8.156864 3.310469 2.237076 1.104830 3.260184 2.212210 2.562368 3.272880 3.091947 4.105198 4.569667 4.170837 3.934179 4.953144 5.349692 5.170420 5.804408 7.634599 8.532023 1.785161 0.000000 4.570812 6.676129 2.139967 2.243386 3.379074 1.104406 3.331772 3.176559 2.663288 4.592887 3.283132 2.819537 2.740143 3.877060 4.766058 3.957547 4.814004 4.878953 5.913018 6.576016 3.895892 4.248151 0.000000 6.143700 8.263955 2.154204 2.207006 3.013799 1.121374 2.751777 2.537448 3.464343 4.227741 2.902259 2.688281 4.035547 4.570017 4.085569 5.391766 5.804052 6.180037 7.529204 8.210304 3.938565 3.534751 1.796795 0.000000 6.826578 9.014691 2.149239 2.980020 2.191247 2.699994 1.124356 3.569912 4.346301 2.177456 4.760103 2.734028 4.814742 5.485536 5.718184 6.187736 6.721813 7.054216 8.210390 8.774660 3.066679 2.403661 3.757262 2.619116 0.000000 7.065245 8.887726 3.701260 2.164733 2.690796 2.769603 3.331971 1.110075 3.515395 4.762007 2.171111 4.679414 4.699391 4.043240 2.784907 5.950119 5.454231 6.300102 8.404999 9.371454 3.687961 2.434194 3.596546 2.379166 3.016487 0.000000 6.518288 7.995371 4.488090 2.196082 2.839310 3.523265 4.109497 1.109176 2.832743 5.373797 2.180880 5.757188 4.229659 2.764837 2.769440 5.210164 4.123151 5.203164 7.733016 8.899985 3.422997 2.532844 4.132314 3.615362 4.192512 1.766299 0.000000 6.735313 8.948975 2.874955 4.664946 3.550578 4.239871 2.204285 5.740903 5.541738 1.105277 6.949468 2.927999 5.408493 6.801901 8.088883 6.564049 7.746091 7.673878 7.974643 8.169320 3.720516 4.036066 5.014374 4.570456 2.512802 5.420273 6.260673 0.000000 6.830036 8.841746 3.475177 4.322037 2.825587 4.515253 2.182017 5.231490 5.154407 1.105305 6.662760 4.150762 5.300412 6.173271 7.671736 6.399612 7.135101 7.265147 8.048015 8.491298 2.824052 2.954898 5.443727 4.896823 2.542550 4.939302 5.449003 1.782649 0.000000 5.290641 7.371790 2.745445 4.016944 2.853542 3.998588 2.175449 5.333024 4.453898 1.104999 6.594762 3.456907 4.144275 5.622984 7.861019 5.121264 6.370001 6.184750 6.470564 6.778273 2.507020 3.552257 4.654425 4.706624 3.097594 5.342513 5.681929 1.793039 1.793426 0.000000 6.014792 7.345822 4.891887 2.876381 4.363904 3.478823 5.287244 2.187765 2.896694 6.713797 1.106493 5.918050 4.012046 2.750375 2.181006 4.772247 3.787417 4.712141 7.131724 8.299480 4.890161 4.608576 3.377130 3.561810 5.469707 3.092199 2.562389 7.451013 7.150070 6.862728 0.000000 6.654176 8.356898 4.209992 2.872454 4.271100 2.752515 4.715147 2.182387 3.600615 6.240406 1.108230 4.906586 4.548753 4.057901 2.177428 5.616718 5.235209 5.941203 7.906502 8.856803 5.086207 4.541563 2.758683 2.326761 4.626306 2.514589 3.095281 6.767175 6.765369 6.597588 1.771429 0.000000 6.099222 8.449537 2.124987 4.546304 4.192642 3.424629 2.795334 5.707149 5.327829 2.836415 6.481151 1.103408 4.951177 6.740575 7.764128 6.116068 7.630008 7.392679 7.356110 7.397920 4.538663 5.000443 3.790635 3.725856 3.106738 5.518388 6.534932 2.330494 3.872702 3.076254 6.899927 5.972837 0.000000 6.880244 9.217079 2.168996 4.123001 4.105528 2.798892 2.820693 4.871147 5.248552 3.581081 5.443563 1.120424 5.274886 6.587237 6.547785 6.595307 7.681578 7.717226 8.227171 8.485744 4.835128 4.722352 3.280199 2.542086 2.575850 4.480612 5.835059 3.262411 4.442610 4.172228 6.059672 4.791091 1.801876 0.000000 5.590024 7.910512 2.116563 4.179264 4.475433 2.719783 3.446663 5.249351 4.821132 4.109067 5.619053 1.104643 4.428459 6.204486 6.956368 5.562985 7.053018 6.809810 6.853586 6.975115 4.932182 5.378510 2.613913 2.988211 3.744961 5.232596 6.223983 3.925900 5.164715 4.241568 5.928778 4.921404 1.782957 1.799379 0.000000 2.530224 4.802472 2.499247 2.744289 3.173498 2.625704 3.377358 4.234918 2.180240 3.999188 4.836641 3.542139 1.096106 3.428900 6.360785 2.169300 3.899521 3.450741 3.934444 4.607614 2.927879 4.247835 2.418718 3.741545 4.353064 4.856344 4.760904 4.630800 4.830801 3.488125 4.618590 4.762722 3.958872 4.483472 3.502401 0.000000 5.323425 6.338649 5.180262 2.835751 3.735576 4.213006 5.144921 2.619267 2.187682 6.243518 2.965700 6.553549 3.430679 1.094034 3.781931 3.893791 2.163543 3.443185 6.323052 7.667669 3.779931 3.844806 4.390336 4.716286 5.609872 3.659161 2.097035 7.218740 6.443776 6.181640 2.447118 3.880167 7.294613 6.929958 6.787042 4.348208 0.000000 8.517964 9.814535 6.612598 4.821224 6.092751 5.180071 6.840638 3.530775 5.306143 8.351041 2.202907 7.377214 6.478840 5.107074 1.105370 7.298912 6.128135 7.175480 9.629727 10.768094 6.856403 6.004530 5.224104 4.713796 6.625530 3.797906 3.794162 8.969466 8.667779 8.753475 2.527446 2.523454 8.428807 7.151456 7.435284 6.959283 4.459280 0.000000 8.276872 9.504327 6.444874 4.299171 5.299992 5.150731 6.330889 2.833236 4.767555 7.737063 2.199420 7.464100 6.124060 4.343951 1.106781 6.931835 5.439946 6.671560 9.392597 10.630993 5.969982 4.981311 5.455564 4.855793 6.168271 3.160278 2.582275 8.499565 7.860466 8.127713 2.549730 3.105741 8.414328 7.321247 7.731886 6.723802 3.440956 1.786502 0.000000 8.752233 10.308277 5.935679 4.293079 5.219488 4.683441 5.853694 2.826894 5.225351 7.322512 2.199997 6.680164 6.487358 5.274035 1.106738 7.539098 6.536553 7.593425 9.994320 11.070803 6.128942 4.915653 5.089571 4.027895 5.424617 2.591030 3.114076 7.897834 7.505391 7.898875 3.108085 2.545427 7.662124 6.299383 6.979378 6.820282 4.578567 1.787326 1.785431 0.000000 4.684528 4.735655 6.724415 4.776145 5.562216 5.943350 6.904869 5.003472 3.450279 7.737889 5.104625 8.071449 3.899863 2.173093 5.926809 3.407546 1.095910 2.164679 5.172555 6.675115 5.185057 5.881395 5.792894 6.687367 7.615193 6.078826 4.568232 8.731636 8.002195 7.345740 4.231507 5.853984 8.696845 8.684829 8.110678 4.995368 2.480613 6.328391 5.541797 6.868641 0.000000 2.822241 2.226191 6.688454 5.512915 6.168459 6.261330 7.171938 6.332018 3.969764 7.719854 6.506431 7.859040 3.456188 3.458374 7.678242 2.187607 2.189981 1.089701 2.823360 4.334249 5.553615 6.835065 5.867896 7.239853 8.108759 7.373813 6.215459 8.592722 8.185640 7.036349 5.637020 6.934115 8.298372 8.715045 7.707265 4.348984 4.345439 8.042277 7.557887 8.573522 2.511361 0.000000 2.407467 3.338057 6.132421 6.829019 7.071179 6.567016 7.056143 8.268911 5.876449 7.015943 8.644864 6.531031 4.461963 6.596066 10.164962 3.834172 6.175323 4.877329 2.173149 1.098788 6.474342 8.119885 6.025871 7.612917 8.096273 8.959414 8.684466 7.350813 7.849093 6.088649 8.148373 8.494736 6.461319 7.631678 6.092023 4.108645 7.685676 10.576013 10.492109 10.761092 7.041977 4.897903 0.000000 3.133066 2.787973 7.582472 7.929176 8.387891 7.764489 8.558069 9.238181 6.767873 8.663693 9.401004 8.037139 5.429244 7.205328 10.861458 4.455088 6.490626 5.103746 2.147925 1.103989 7.790212 9.405724 7.079286 8.792393 9.585748 10.051956 9.592231 9.065796 9.472646 7.753045 8.730371 9.291072 8.093971 9.101967 7.492267 5.350799 8.286787 11.140807 11.141350 11.585390 7.171330 4.779318 1.802454 0.000000 3.129684 2.791155 7.516551 7.897596 8.036771 7.920375 8.237510 9.292453 6.755199 8.079210 9.729888 8.090344 5.415808 7.194733 11.199260 4.450071 6.485551 5.103785 2.147841 1.104066 7.262630 8.999276 7.454050 9.013975 9.332562 10.062236 9.525672 8.526736 8.759582 7.058779 9.133718 9.741593 7.983468 9.199190 7.761281 5.322759 8.273626 11.634412 11.377035 11.870093 7.168048 4.786333 1.801988 1.777534 0.000000 0.4166962 0.2054412 0.1562114 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 246 246 246 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 72885 LenC2= 12843 LenP2D= 40451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.55D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 244 244 245 245 245 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -866.362510034660 -866.418018282454 -0.055508247794 -866.672445002867 -0.254426720413 -865.681447320382 0.990997682484 -866.722919590304 -1.041472269922 -866.825198662800 -0.102279072496 -866.827760197372 -0.002561534571 -866.827918275302 -0.000158077930 -866.827955601953 -0.000037326651 -866.827960695019 -0.000005093067 -866.828219233408 -0.000258538388 -866.828222465935 -0.000003232527 -866.828221846459 0.000000619475 -866.828222575906 -0.000000729447 -866.828222598051 -0.000000022145 -866.828222598765 -0.000000000714 -866.828222598879 -0.000000000114 -866.828222598951 -0.000000000072 -866.828222599 18 8.632414132475e+02 -5.247938902531e+03 1.903012437616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209140 IEndB= 209140 NGot= 402653184 MDV= 402523435 LenX= 402523435 LenY= 402460494 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.61803353e-01 4.30694196e-01 3.95374687e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004009567 0.009432255 0.008867409 -0.032292821 -0.047197649 -0.044143998 0.021916494 -0.003237528 0.001248080 0.004271256 0.001618085 0.003132593 0.005325459 0.004601100 -0.003198439 -0.011543834 0.002145886 0.002556349 -0.006259124 0.005133397 -0.003902237 -0.000799098 -0.000994028 -0.002089783 0.006581554 0.001048665 0.004203932 -0.003995614 0.002398391 -0.001116158 -0.003375032 -0.001866829 0.000600223 -0.019724087 0.002960642 0.001389522 -0.000420481 -0.001291018 0.000111838 0.005410870 -0.001575309 -0.002768596 -0.000325784 -0.004314932 0.003682139 0.003150676 0.006782465 0.005910494 0.000972238 -0.005589672 -0.006346662 -0.009518648 -0.010239363 -0.008621185 0.020954621 0.041080515 0.038618475 -0.013468331 0.012325196 0.012270901 -0.001308615 -0.000023241 -0.000308862 0.004031722 -0.001124543 0.002638615 0.003991881 -0.003589351 0.000094906 0.004871615 0.002116259 -0.001381146 -0.002785094 -0.001995897 0.004254600 0.000005622 0.001926787 0.001006006 0.000943362 -0.001158179 0.000783226 0.000020784 0.005733918 0.002586245 0.001545837 0.002101962 -0.009521577 -0.000471687 -0.003030467 0.000287122 0.001818108 0.000692283 -0.000428173 0.001036814 0.001178992 0.000567056 0.000737610 0.002146246 -0.000144468 0.009704823 -0.003694732 -0.002611029 0.000342476 -0.000244661 0.002427211 -0.001376144 0.000081937 -0.000405604 0.002385036 -0.001983765 -0.002034202 -0.000937165 -0.004810717 0.004312441 0.000283678 -0.002500615 -0.006495452 0.006194937 0.003424194 0.001599432 -0.000245317 -0.002815743 -0.002502119 0.002053445 0.000895225 0.000719823 0.001045017 -0.003250963 -0.003119889 -0.002365290 -0.002292017 -0.000672453 -0.002393336 -0.001003179 -0.002056604 0.047197649 0.009408557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -866.847099888385 -866.847133325501 -0.000033437116 -866.847133244399 0.000000081101 -866.847133465087 -0.000000220688 -866.847133479178 -0.000000014090 -866.847133486051 -0.000000006874 -866.847133486569 -0.000000000518 -866.847133486638 -0.000000000069 -866.847133486643 -0.000000000005 -866.847133487 9 8.624118166321e+02 -5.182155670991e+03 1.870597666722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209140 IEndB= 209140 NGot= 402653184 MDV= 402523435 LenX= 402523435 LenY= 402460494 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. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814112 -18.762088 -13.987837 -10.036005 -9.965214 -9.925477 -9.917652 -9.914050 -9.911920 -9.910268 -9.907544 -9.903822 -9.899501 -9.898218 -9.894617 -9.892053 -9.889862 -9.888383 -9.882354 -9.881581 -1.011106 -0.940486 -0.849187 -0.779426 -0.738212 -0.701265 -0.698287 -0.687509 -0.665011 -0.659006 -0.623100 -0.606204 -0.587731 -0.572271 -0.549111 -0.527857 -0.518969 -0.500769 -0.472801 -0.448445 -0.440004 -0.430614 -0.421049 -0.420217 -0.416602 -0.412914 -0.396018 -0.390036 -0.385044 -0.376162 -0.370479 -0.364802 -0.361687 -0.360761 -0.349461 -0.343734 -0.337947 -0.335242 -0.329903 -0.325520 -0.318018 -0.309490 -0.307288 -0.304528 -0.301960 -0.295442 -0.286890 -0.282949 -0.273862 -0.270693 -0.266901 -0.226059 -0.215924 -0.207350 -0.166059 -0.057050 -0.035293 -0.016076 0.062629 0.067282 0.078479 0.084550 0.094730 0.101123 0.103771 0.107205 0.108127 0.116248 0.119888 0.126001 0.132853 0.135411 0.138805 0.145168 0.147841 0.153701 0.156214 0.159118 0.160129 0.160702 0.167462 0.170280 0.173371 0.174452 0.176081 0.180261 0.182296 0.184153 0.192057 0.196472 0.203609 0.213727 0.215522 0.225371 0.230149 0.238739 0.247535 0.252974 0.256174 0.259161 0.260743 0.267993 0.274056 0.274858 0.282013 0.285565 0.290025 0.292840 0.301313 0.306568 0.312218 0.319595 0.324924 0.328457 0.336907 0.347093 0.356495 0.358553 0.365302 0.367931 0.370196 0.383124 0.387361 0.392611 0.397867 0.398131 0.408823 0.420873 0.421602 0.428627 0.430966 0.449448 0.451512 0.466542 0.474090 0.488266 0.492586 0.498597 0.505475 0.515784 0.528522 0.530510 0.552862 0.554265 0.559498 0.594506 0.597922 0.608372 0.624600 0.650418 0.656630 0.668837 0.685826 0.691834 0.696426 0.717652 0.728192 0.748354 0.795872 0.804352 0.809501 0.824854 0.852177 0.862210 0.876784 0.881337 0.889253 0.915846 0.929142 0.942561 0.952186 0.956494 0.983048 1.000552 1.007533 1.025519 1.031455 1.049092 1.052084 1.053406 1.061485 1.067505 1.072618 1.078227 1.088070 1.099139 1.118139 1.127811 1.132435 1.148572 1.165352 1.174828 1.180589 1.182251 1.219947 1.221607 1.246292 1.264305 1.294895 1.302755 1.317307 1.359824 1.385337 1.437433 1.493866 1.527068 1.562223 1.586374 1.653356 1.712524 22.341569 22.368585 22.508197 22.547269 22.558056 22.582008 22.590928 22.607376 22.627860 22.644536 22.653636 22.660392 22.689795 22.704689 22.736713 22.763324 22.801429 31.556095 41.510570 41.523290 29.115002 29.116925 22.048647 15.958639 15.956499 15.959519 15.958299 15.956845 15.954711 15.957339 15.954980 15.955239 15.954086 15.954123 15.952190 15.957021 15.955898 15.958204 15.956256 15.957635 2.514938 2.809020 1.654644 1.525907 1.451982 1.614992 1.405863 1.454747 1.567490 1.589622 1.434123 1.412005 1.583585 1.652494 1.498244 1.351325 1.413387 1.347107 1.489245 1.168258 1.389298 1.441155 1.490422 1.311315 1.216388 1.082223 1.262481 1.436611 1.120328 1.220455 1.128145 1.105395 1.226528 1.316752 1.182183 1.113665 1.184024 1.211959 1.430636 1.335727 1.361957 1.304119 1.237232 1.730850 1.402041 1.658268 1.361992 1.451596 1.430060 1.317732 1.439734 2.433901 1.242020 1.504023 1.647659 1.991622 1.413274 1.864978 2.233736 1.164605 1.200152 1.139949 1.507568 1.225795 1.202913 1.274647 1.177243 1.389614 1.155904 1.424592 1.030175 1.093390 1.151847 1.255652 1.345396 1.254852 1.139360 1.168188 1.256122 1.274099 1.303843 1.966156 1.075813 1.210648 1.254040 1.199216 1.241521 1.151052 1.264539 1.386115 1.213806 1.517767 1.260668 1.422667 1.256581 1.437427 1.214519 1.337394 1.409916 1.365841 1.475779 1.451517 1.517796 1.271200 1.511122 1.408562 1.684718 1.608973 1.631261 1.274198 1.430203 1.559842 1.417868 1.516725 1.830865 1.708674 2.069552 1.802348 1.941192 1.888894 1.855600 1.796179 1.946925 1.953926 2.224373 1.972728 1.733164 2.462860 2.222570 2.043183 2.226663 2.060337 2.264482 2.220610 1.946315 2.031526 2.137396 2.779761 2.057440 2.175856 1.995924 2.155572 2.046099 1.992287 2.093554 2.357064 2.151853 1.935980 2.826416 2.077225 2.266598 2.231475 2.336936 2.350985 2.076878 2.343638 2.594379 2.245783 2.451694 2.659212 2.484004 2.443119 2.696871 2.884107 3.094029 2.804339 2.930570 2.845872 2.890689 2.946403 2.938717 2.913220 2.896314 2.911101 2.957586 2.964578 2.810181 2.590175 2.635640 2.608518 2.757251 2.775335 2.773222 2.719126 2.709129 2.670166 2.791999 2.707495 2.769301 2.644857 2.630792 2.750569 2.731075 2.646144 2.670541 2.654734 2.663949 2.957611 2.971178 2.691982 2.823859 2.891159 3.079176 2.999628 3.028794 3.086817 3.362310 3.941039 4.897689 5.348535 57.406903 57.405385 57.403480 57.414422 57.406232 57.401780 57.409524 57.386830 57.400766 57.399043 57.389814 57.393869 57.386196 57.390026 57.400714 57.396120 57.383540 80.072010 105.850549 105.842202 8.624118166321D+02 PT10722.700S Sun Nov 5 05:31:56 2017 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 44 45 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.281180 -0.195138 -0.094834 0.308057 -0.582252 -0.559770 -0.044802 -0.535893 0.482223 -0.729080 -0.369107 -0.661886 -0.604179 -0.421258 -0.713952 0.331310 -0.244761 -0.358534 0.254632 -0.783521 0.245708 0.228565 0.242165 0.207349 0.206408 0.210486 0.198501 0.218576 0.198541 0.256866 0.229220 0.216993 0.229830 0.200033 0.230183 0.307179 0.234512 0.221774 0.213032 0.211000 0.228206 0.305168 0.268603 0.247359 0.247665 0.00000 -9.92548 -9.91765 -9.91405 -9.91192 -9.91027 -9.90754 -9.90382 -9.89950 -9.89822 -9.89462 -9.89205 -9.88986 -9.88838 -9.88235 -9.88158 -1.01111 -0.94049 -0.84919 -0.77943 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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 44 H 1S 2S 45 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13236 0.85931 0.95004 0.88671 0.99915 1.20984 1.22440 0.14839 0.41997 0.45954 1.13253 0.85917 0.97646 0.85664 1.26796 1.07881 1.03242 0.41250 0.26271 0.35066 1.15945 0.83079 0.83437 0.76774 1.19118 0.89595 0.91206 0.37489 0.05670 0.08239 1.17437 0.81378 0.72057 0.56850 0.85815 0.87062 0.84331 -0.10778 -0.01338 -0.05398 1.17432 0.81404 0.72303 0.67951 0.93184 0.83983 0.88049 0.24624 0.08005 0.17503 1.17437 0.81406 0.72954 0.68580 0.92744 0.79626 0.89743 0.31504 0.07053 0.15235 1.17441 0.81410 0.73337 0.53651 0.88101 0.88544 0.80634 0.09861 0.00086 0.01992 1.17432 0.81410 0.72192 0.68578 0.87595 0.88534 0.89000 0.17599 0.13954 0.18831 1.17443 0.81381 0.75493 0.44109 0.90283 0.88394 0.78302 -0.16259 -0.15379 0.13860 1.17424 0.81429 0.72580 0.69909 0.91932 0.88861 0.90559 0.23419 0.17481 0.22083 1.17428 0.81425 0.72196 0.62278 0.89218 0.87970 0.88731 0.12264 0.10707 0.15302 1.17427 0.81433 0.73370 0.69334 0.92971 0.88662 0.86660 0.22013 0.16818 0.15773 1.17431 0.81390 0.74503 0.60844 0.90480 0.92756 0.80813 0.07538 0.25459 0.24370 1.17435 0.81400 0.74796 0.56570 0.93281 0.88961 0.80096 0.13922 0.15184 0.22629 1.17426 0.81436 0.72408 0.69053 0.88384 0.89966 0.91594 0.17036 0.19546 0.22882 1.17447 0.81389 0.77093 0.35406 0.81404 0.87339 0.83719 -0.08357 -0.04286 0.15002 1.17440 0.81407 0.75222 0.54749 0.91421 0.90218 0.79009 -0.06147 0.16490 0.22564 1.17434 0.81406 0.74972 0.56635 0.96429 0.86994 0.79545 0.11939 0.09705 0.20683 1.17470 0.81402 0.81384 0.23581 0.79252 0.86828 0.75654 0.09146 0.05622 0.13651 1.17417 0.81434 0.72817 0.71515 0.92615 0.89404 0.92490 0.19882 0.17865 0.20602 0.51353 0.25618 0.51517 0.27399 0.51690 0.23165 0.51269 0.28726 0.51377 0.30002 0.51378 0.27937 0.51584 0.28493 0.51212 0.27494 0.50980 0.27291 0.50799 0.26325 0.51503 0.25385 0.51602 0.27327 0.51402 0.25504 0.50821 0.30650 0.51302 0.25905 0.50574 0.18291 0.51878 0.24196 0.51113 0.26931 0.51095 0.28110 0.51088 0.28085 0.51608 0.25978 0.50666 0.18948 0.50659 0.23427 0.50296 0.24883 0.50290 0.24870 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 44 45 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.289712 -0.229866 -0.105526 0.325855 -0.544375 -0.562815 0.049432 -0.551249 0.423706 -0.756765 -0.375190 -0.644601 -0.555844 -0.442733 -0.697307 0.338429 -0.223733 -0.357419 0.260105 -0.760415 0.230295 0.210844 0.251454 0.200052 0.186209 0.206845 0.199225 0.212940 0.217282 0.228760 0.231120 0.210711 0.230932 0.185290 0.227931 0.311348 0.239256 0.219565 0.207953 0.208273 0.224135 0.303858 0.259139 0.248206 0.248400 0.00000 1.01540889e+00 7.81424304e-01 3.55435493e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5809 1.9862 0.9034 3.3797 -120.8635 -117.7010 -119.9695 -8.6816 -5.0452 2.7865 -1.3522 1.8103 -0.4581 -8.6816 -5.0452 2.7865 13.3182 24.1704 -5.9675 11.5806 75.1770 25.3712 1.3267 10.2644 -11.3398 2.1911 -5999.7395 -2855.2627 -813.6980 -426.6284 -307.7706 -63.7859 -45.5426 -139.1959 -106.7672 -1526.0559 -1100.0764 -600.6183 -50.6143 -30.2798 -29.0769 0 -866.8471335 4.526E-9 8.938E-6 -1.0053211,1.3459261,-0.3406049,-6.4545556,-3.750947,2.0717143 C01 [X(C17H25N1O2)] 1.0154089 0.7814243 0.3554355 @ -0.000006762 0.000013679 -0.000030596 0.000000879 -0.000007158 -0.000006970 -0.000018775 0.000006575 -0.000007027 0.000024886 -0.000005973 -0.000004581 -0.000027955 0.000026229 -0.000008355 -0.000012587 -0.000017888 0.000022940 -0.000007136 0.000000316 -0.000017767 -0.000005544 0.000000753 -0.000001219 0.000000003 -0.000018058 0.000017831 -0.000004575 0.000001156 0.000009239 -0.000000101 0.000005016 0.000002328 0.000002752 0.000011853 0.000009085 -0.000013047 0.000004171 0.000001223 -0.000001699 0.000003059 -0.000005646 0.000002322 -0.000001237 0.000006705 -0.000001812 -0.000015691 0.000007066 0.000007207 0.000007288 -0.000001328 -0.000003631 0.000004247 -0.000002364 0.000007669 -0.000008368 0.000037298 -0.000002021 0.000007550 0.000001228 0.000005536 -0.000006369 0.000009575 0.000013547 0.000006176 0.000005922 -0.000003460 0.000003917 -0.000009616 0.000010698 -0.000001258 -0.000011152 0.000012917 -0.000008773 -0.000002110 0.000002135 -0.000005736 0.000000972 0.000005427 0.000006503 0.000006694 -0.000001382 -0.000004243 -0.000006752 -0.000003563 -0.000001449 -0.000006755 -0.000000843 0.000002550 -0.000010427 0.000005195 0.000005145 0.000007177 0.000004543 0.000004319 -0.000000831 -0.000001515 -0.000004691 -0.000008509 0.000000224 0.000002035 -0.000004428 0.000001558 -0.000001082 -0.000007424 0.000008277 0.000001835 0.000001422 -0.000006381 -0.000005556 -0.000004512 0.000001315 0.000002260 -0.000000451 0.000002981 0.000002386 0.000002363 0.000001136 0.000001077 0.000002508 0.000002233 -0.000003091 0.000004903 0.000001916 -0.000003527 0.000007738 0.000000046 -0.000004965 -0.000002042 -0.000002076 -0.000003128 -0.000003961 -0.000000537 -0.000001849 0.000000606 250.18739999999985 AuxInfo=1/0/N:15,10,20,12,11,17,14,18,8,13,5,6,7,19,9,16,4,3,2,1/CRV:6.3,7.3,8.3,10.3,14.3,15.3,16.3,19.1/rA:45OO1NCCCCCC3CCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s4;s7;s8;s3;s9;s9;s11;s1s13;s14;s16s17;s1s2;s19;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000200454 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:15,10,20,12,11,17,14,18,8,13,5,6,7,19,9,16,4,3,2,1/CRV:6.3,7.3,8.3,10.3,14.3,15.3,16.3,19.1/rA:45OO1NCCCCCC3CCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s4;s7;s8;s3;s9;s9;s11;s1s13;s14;s16s17;s1s2;s19;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-588.inp" -scrdir="/scratch/" chk=000200454-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000200454 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000331 0.000078 0.084159 0.025635 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.744582e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1582.2991113707 250 580 250 75 75 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 45 45 45 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 0 0 250.18739999999985 AuxInfo=1/0/N:15,10,20,12,11,17,14,18,8,13,5,6,7,19,9,16,4,3,2,1/CRV:6.3,7.3,8.3,10.3,14.3,15.3,16.3,19.1/rA:45OO1NCCCCCC3CCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s4;s7;s8;s3;s9;s9;s11;s1s13;s14;s16s17;s1s2;s19;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358519 0.000000 4.998937 7.297802 0.000000 4.916230 6.818740 2.427017 0.000000 5.364455 7.313030 2.370631 1.586057 0.000000 5.050987 7.199796 1.483393 1.567353 2.454877 0.000000 5.788526 7.973513 1.493289 2.510192 1.550978 2.356250 0.000000 6.235365 7.929378 3.681615 1.555934 2.573963 2.558026 3.543654 0.000000 3.700659 5.375206 3.290337 1.544802 2.551476 2.574945 3.614746 2.589222 0.000000 6.102661 8.244013 2.528744 3.855568 2.585029 3.755585 1.535755 4.968961 4.658681 0.000000 6.602714 8.148467 4.530852 2.629578 3.994873 3.115650 4.781553 1.547114 3.224211 6.274688 0.000000 5.861148 8.213697 1.472426 3.780593 3.748134 2.472983 2.507116 4.841872 4.655747 3.134377 5.478453 0.000000 2.368981 4.333749 3.234961 2.555659 3.220631 2.955395 3.882746 3.882910 1.417320 4.627822 4.413474 4.440853 0.000000 4.229492 5.327940 4.682933 2.605485 3.530802 3.845815 4.838541 2.977699 1.420293 5.843353 3.368208 6.056145 2.429620 0.000000 8.070517 9.473474 5.887913 3.986617 5.129471 4.524546 5.943527 2.564667 4.624003 7.427169 1.543982 6.759286 5.893407 4.487977 0.000000 1.436694 2.959775 4.580821 3.860882 4.474729 4.329845 5.213067 5.033054 2.456730 5.777345 5.403339 5.696639 1.408988 2.800104 6.813174 0.000000 3.775989 4.276411 5.692181 3.897477 4.703393 4.979979 5.956440 4.381882 2.462429 6.784686 4.600668 7.023559 2.803974 1.412022 5.655541 2.412687 0.000000 2.534156 2.899262 5.684181 4.423430 5.124123 5.209225 6.146545 5.270614 2.880075 6.788056 5.514954 6.903129 2.467816 2.466128 6.743727 1.414584 1.412379 0.000000 1.406939 1.249720 6.386760 6.269125 6.697559 6.445714 7.154947 7.528885 4.961704 7.360855 7.822074 7.186210 3.714501 5.246044 9.245337 2.526078 4.472512 3.070452 0.000000 2.387345 2.459306 6.851088 7.217553 7.528057 7.140165 7.712400 8.587190 6.080198 7.727885 8.909109 7.395810 4.713796 6.576010 10.389069 3.780119 5.929592 4.547197 1.514757 0.000000 4.769180 6.602063 2.872196 2.225611 1.103888 3.167624 2.182211 3.371092 2.514811 2.645894 4.732928 4.272298 2.894153 3.388940 5.915085 3.942700 4.317484 4.580197 6.020533 6.862003 0.000000 6.339231 8.156864 3.310468 2.237076 1.104830 3.260184 2.212210 2.562368 3.272880 3.091947 4.105198 4.569668 4.170837 3.934179 4.953144 5.349691 5.170419 5.804407 7.634598 8.532022 1.785160 0.000000 4.570812 6.676128 2.139967 2.243386 3.379073 1.104406 3.331773 3.176558 2.663288 4.592887 3.283132 2.819537 2.740144 3.877060 4.766058 3.957547 4.814004 4.878953 5.913018 6.576016 3.895892 4.248152 0.000000 6.143700 8.263955 2.154204 2.207006 3.013798 1.121374 2.751777 2.537447 3.464344 4.227741 2.902259 2.688280 4.035548 4.570017 4.085570 5.391766 5.804052 6.180037 7.529204 8.210303 3.938564 3.534751 1.796795 0.000000 6.826578 9.014691 2.149239 2.980021 2.191247 2.699994 1.124357 3.569911 4.346302 2.177456 4.760103 2.734029 4.814743 5.485536 5.718184 6.187736 6.721814 7.054216 8.210390 8.774661 3.066679 2.403662 3.757263 2.619116 0.000000 7.065244 8.887725 3.701259 2.164733 2.690795 2.769603 3.331972 1.110074 3.515395 4.762008 2.171110 4.679414 4.699391 4.043240 2.784906 5.950119 5.454231 6.300102 8.404998 9.371453 3.687960 2.434195 3.596546 2.379166 3.016487 0.000000 6.518287 7.995371 4.488089 2.196082 2.839310 3.523265 4.109497 1.109177 2.832743 5.373797 2.180879 5.757188 4.229659 2.764837 2.769440 5.210163 4.123150 5.203163 7.733016 8.899984 3.422996 2.532844 4.132314 3.615362 4.192512 1.766299 0.000000 6.735313 8.948975 2.874956 4.664947 3.550578 4.239871 2.204285 5.740903 5.541738 1.105277 6.949469 2.928000 5.408494 6.801902 8.088883 6.564049 7.746092 7.673878 7.974643 8.169320 3.720517 4.036066 5.014375 4.570455 2.512803 5.420273 6.260673 0.000000 6.830036 8.841746 3.475177 4.322037 2.825588 4.515254 2.182018 5.231490 5.154408 1.105305 6.662760 4.150763 5.300413 6.173271 7.671736 6.399612 7.135101 7.265147 8.048015 8.491298 2.824053 2.954898 5.443727 4.896823 2.542551 4.939303 5.449004 1.782650 0.000000 5.290641 7.371790 2.745445 4.016945 2.853543 3.998588 2.175449 5.333024 4.453898 1.104999 6.594762 3.456907 4.144275 5.622984 7.861019 5.121264 6.370001 6.184750 6.470564 6.778273 2.507020 3.552257 4.654425 4.706624 3.097594 5.342513 5.681929 1.793039 1.793426 0.000000 6.014792 7.345822 4.891887 2.876381 4.363903 3.478823 5.287243 2.187764 2.896694 6.713797 1.106493 5.918050 4.012046 2.750375 2.181007 4.772247 3.787416 4.712140 7.131723 8.299479 4.890160 4.608576 3.377130 3.561810 5.469707 3.092198 2.562388 7.451013 7.150069 6.862727 0.000000 6.654175 8.356898 4.209992 2.872454 4.271099 2.752515 4.715147 2.182387 3.600616 6.240407 1.108231 4.906586 4.548753 4.057901 2.177428 5.616718 5.235209 5.941203 7.906501 8.856802 5.086207 4.541563 2.758683 2.326761 4.626307 2.514589 3.095281 6.767175 6.765370 6.597588 1.771429 0.000000 6.099222 8.449536 2.124987 4.546303 4.192641 3.424628 2.795334 5.707148 5.327829 2.836414 6.481150 1.103408 4.951177 6.740574 7.764127 6.116068 7.630008 7.392678 7.356110 7.397920 4.538663 5.000442 3.790635 3.725856 3.106738 5.518388 6.534932 2.330494 3.872702 3.076253 6.899926 5.972837 0.000000 6.880245 9.217079 2.168997 4.123002 4.105528 2.798892 2.820693 4.871147 5.248553 3.581081 5.443563 1.120424 5.274887 6.587237 6.547786 6.595307 7.681579 7.717226 8.227172 8.485744 4.835128 4.722353 3.280199 2.542086 2.575851 4.480613 5.835059 3.262411 4.442611 4.172228 6.059672 4.791091 1.801876 0.000000 5.590023 7.910512 2.116564 4.179263 4.475433 2.719783 3.446663 5.249350 4.821132 4.109066 5.619053 1.104642 4.428459 6.204485 6.956368 5.562984 7.053018 6.809810 6.853586 6.975115 4.932181 5.378510 2.613913 2.988211 3.744961 5.232595 6.223983 3.925900 5.164715 4.241568 5.928777 4.921403 1.782957 1.799379 0.000000 2.530223 4.802472 2.499247 2.744289 3.173498 2.625704 3.377358 4.234917 2.180240 3.999188 4.836641 3.542139 1.096107 3.428900 6.360785 2.169299 3.899521 3.450742 3.934444 4.607614 2.927879 4.247835 2.418719 3.741546 4.353064 4.856344 4.760904 4.630801 4.830801 3.488125 4.618590 4.762722 3.958871 4.483472 3.502400 0.000000 5.323425 6.338649 5.180261 2.835751 3.735575 4.213006 5.144921 2.619267 2.187682 6.243518 2.965700 6.553549 3.430679 1.094034 3.781931 3.893791 2.163543 3.443184 6.323051 7.667669 3.779931 3.844805 4.390336 4.716286 5.609872 3.659161 2.097034 7.218740 6.443776 6.181639 2.447118 3.880167 7.294612 6.929958 6.787041 4.348208 0.000000 8.517964 9.814535 6.612598 4.821224 6.092750 5.180071 6.840638 3.530776 5.306143 8.351041 2.202907 7.377214 6.478841 5.107074 1.105370 7.298911 6.128135 7.175479 9.629727 10.768094 6.856403 6.004530 5.224104 4.713796 6.625530 3.797905 3.794162 8.969467 8.667779 8.753475 2.527446 2.523454 8.428807 7.151456 7.435283 6.959283 4.459280 0.000000 8.276871 9.504327 6.444873 4.299171 5.299991 5.150731 6.330889 2.833236 4.767555 7.737062 2.199420 7.464100 6.124060 4.343950 1.106780 6.931835 5.439946 6.671559 9.392596 10.630992 5.969982 4.981311 5.455563 4.855793 6.168270 3.160278 2.582275 8.499565 7.860466 8.127712 2.549730 3.105740 8.414327 7.321247 7.731886 6.723802 3.440955 1.786502 0.000000 8.752232 10.308277 5.935679 4.293079 5.219487 4.683441 5.853694 2.826894 5.225351 7.322511 2.199996 6.680164 6.487358 5.274034 1.106738 7.539097 6.536552 7.593424 9.994319 11.070802 6.128941 4.915653 5.089571 4.027895 5.424617 2.591030 3.114076 7.897834 7.505391 7.898875 3.108085 2.545427 7.662124 6.299384 6.979377 6.820282 4.578567 1.787326 1.785431 0.000000 4.684527 4.735654 6.724415 4.776145 5.562215 5.943350 6.904869 5.003472 3.450278 7.737889 5.104625 8.071448 3.899862 2.173093 5.926809 3.407546 1.095909 2.164678 5.172555 6.675114 5.185057 5.881395 5.792894 6.687367 7.615193 6.078825 4.568232 8.731636 8.002195 7.345739 4.231506 5.853984 8.696844 8.684830 8.110677 4.995368 2.480613 6.328391 5.541797 6.868641 0.000000 2.822241 2.226191 6.688454 5.512915 6.168458 6.261330 7.171938 6.332019 3.969764 7.719854 6.506431 7.859040 3.456188 3.458374 7.678242 2.187608 2.189981 1.089701 2.823360 4.334248 5.553615 6.835064 5.867896 7.239854 8.108759 7.373813 6.215459 8.592722 8.185640 7.036349 5.637020 6.934115 8.298371 8.715046 7.707264 4.348984 4.345439 8.042277 7.557887 8.573522 2.511361 0.000000 2.407467 3.338056 6.132422 6.829019 7.071179 6.567016 7.056143 8.268911 5.876448 7.015942 8.644864 6.531031 4.461963 6.596065 10.164962 3.834172 6.175324 4.877329 2.173148 1.098788 6.474341 8.119884 6.025871 7.612917 8.096273 8.959414 8.684466 7.350813 7.849093 6.088649 8.148372 8.494736 6.461319 7.631679 6.092023 4.108644 7.685675 10.576013 10.492109 10.761091 7.041976 4.897903 0.000000 3.133067 2.787973 7.582472 7.929177 8.387891 7.764490 8.558069 9.238181 6.767873 8.663694 9.401005 8.037140 5.429244 7.205329 10.861458 4.455089 6.490627 5.103747 2.147926 1.103989 7.790212 9.405724 7.079286 8.792394 9.585749 10.051956 9.592231 9.065797 9.472646 7.753046 8.730370 9.291072 8.093971 9.101968 7.492267 5.350799 8.286788 11.140808 11.141350 11.585390 7.171330 4.779318 1.802455 0.000000 3.129685 2.791155 7.516551 7.897596 8.036771 7.920375 8.237509 9.292453 6.755199 8.079210 9.729889 8.090344 5.415808 7.194733 11.199260 4.450071 6.485552 5.103785 2.147841 1.104067 7.262630 8.999276 7.454050 9.013975 9.332562 10.062236 9.525672 8.526737 8.759582 7.058779 9.133718 9.741592 7.983467 9.199191 7.761281 5.322759 8.273626 11.634412 11.377035 11.870093 7.168048 4.786332 1.801988 1.777534 0.000000 C17H25NO2 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 0 0 250.18739999999985 AuxInfo=1/0/N:15,10,20,12,11,17,14,18,8,13,5,6,7,19,9,16,4,3,2,1/CRV:6.3,7.3,8.3,10.3,14.3,15.3,16.3,19.1/rA:45OO1NCCCCCC3CCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s4;s7;s8;s3;s9;s9;s11;s1s13;s14;s16s17;s1s2;s19;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4166962 0.2054413 0.1562114 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= 72885 LenC2= 12843 LenP2D= 40451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.55D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 45 MxSgA2= 45. 1 Closed 1 0 1 -866.392335999345 -866.388176744541 0.004159254805 -866.636391302919 -0.248214558378 -865.932926541939 0.703464760979 -866.791785102037 -0.858858560097 -866.841187549049 -0.049402447012 -866.846698915034 -0.005511365985 -866.846985061383 -0.000286146349 -866.847018324929 -0.000033263546 -866.847024394674 -0.000006069745 -866.847173528915 -0.000149134241 -866.847176384776 -0.000002855862 -866.847176123722 0.000000261054 -866.847176441038 -0.000000317315 -866.847176456852 -0.000000015815 -866.847176457313 -0.000000000461 -866.847176457415 -0.000000000102 -866.847176457449 -0.000000000033 -866.847176457 18 8.624114486559e+02 -5.182154963351e+03 1.870597226867e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209560 IEndB= 209560 NGot= 402653184 MDV= 402523015 LenX= 402523015 LenY= 402460074 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652480 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 3.60D+02 9.42D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.09D+02 2.99D+00. 135 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 3.37D-01 6.01D-02. 135 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 9.96D-05 1.07D-03. 67 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.26D-08 1.06D-05. 5 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.07D-12 1.39D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 7.92D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 614 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.727 3.660 208.551 -3.525 -13.174 144.735 402.059 -10.444 352.435 -6.923 -45.190 242.306 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6172.700S Sun Nov 5 05:57:50 2017 -18.81411 -18.76209 -13.98787 -10.03600 -9.96522 -9.92548 -9.91766 -9.91407 -9.91194 -9.91028 -9.90755 -9.90384 -9.89951 -9.89823 -9.89463 -9.89205 -9.88986 -9.88837 -9.88234 -9.88157 -1.01111 -0.94049 -0.84920 -0.77943 -0.73822 -0.70127 -0.69828 -0.68751 -0.66501 -0.65901 -0.62311 -0.60620 -0.58774 -0.57227 -0.54912 -0.52786 -0.51897 -0.50077 -0.47280 -0.44845 -0.44001 -0.43061 -0.42105 -0.42022 -0.41661 -0.41292 -0.39602 -0.39004 -0.38505 -0.37616 -0.37048 -0.36480 -0.36169 -0.36076 -0.34946 -0.34373 -0.33794 -0.33525 -0.32990 -0.32552 -0.31802 -0.30949 -0.30729 -0.30453 -0.30196 -0.29544 -0.28689 -0.28295 -0.27386 -0.27069 -0.26690 -0.22606 -0.21593 -0.20735 -0.16608 -0.05706 -0.03530 -0.01609 0.06262 0.06727 0.07848 0.08455 0.09473 0.10112 0.10377 0.10720 0.10812 0.11625 0.11989 0.12599 0.13286 0.13541 0.13879 0.14517 0.14784 0.15370 0.15621 0.15911 0.16013 0.16071 0.16746 0.17031 0.17337 0.17445 0.17608 0.18027 0.18229 0.18415 0.19205 0.19647 0.20361 0.21372 0.21552 0.22536 0.23012 0.23873 0.24752 0.25298 0.25617 0.25918 0.26074 0.26798 0.27406 0.27486 0.28199 0.28557 0.29004 0.29285 0.30133 0.30656 0.31221 0.31958 0.32494 0.32844 0.33689 0.34709 0.35648 0.35856 0.36529 0.36791 0.37021 0.38311 0.38734 0.39257 0.39786 0.39814 0.40880 0.42087 0.42159 0.42862 0.43095 0.44947 0.45150 0.46654 0.47407 0.48826 0.49258 0.49859 0.50547 0.51579 0.52847 0.53050 0.55287 0.55427 0.55950 0.59450 0.59791 0.60835 0.62459 0.65042 0.65665 0.66884 0.68583 0.69183 0.69639 0.71762 0.72819 0.74834 0.79582 0.80434 0.80945 0.82486 0.85218 0.86221 0.87678 0.88133 0.88925 0.91583 0.92913 0.94255 0.95219 0.95649 0.98304 1.00054 1.00754 1.02553 1.03146 1.04908 1.05208 1.05340 1.06148 1.06751 1.07261 1.07823 1.08807 1.09912 1.11815 1.12781 1.13242 1.14856 1.16533 1.17479 1.18060 1.18225 1.21994 1.22159 1.24626 1.26429 1.29489 1.30275 1.31728 1.35981 1.38530 1.43741 1.49387 1.52706 1.56221 1.58635 1.65336 1.71253 22.34156 22.36858 22.50819 22.54727 22.55805 22.58200 22.59092 22.60737 22.62785 22.64454 22.65364 22.66039 22.68980 22.70469 22.73670 22.76331 22.80142 31.55606 41.51057 41.52329 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 44 45 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.289704 -0.229942 -0.105666 0.325604 -0.544258 -0.562705 0.049415 -0.551231 0.423801 -0.756633 -0.375058 -0.644672 -0.555915 -0.442795 -0.697300 0.338383 -0.223703 -0.357371 0.260192 -0.760380 0.230235 0.210808 0.251474 0.200079 0.186246 0.206832 0.199263 0.212899 0.217260 0.228725 0.231078 0.210693 0.230950 0.185355 0.227960 0.311382 0.239282 0.219566 0.207939 0.208254 0.224137 0.303788 0.259123 0.248208 0.248399 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 O O N C C C C C C C C C C C C C C C C C -0.289704 -0.229942 -0.105666 0.325604 -0.103214 -0.111153 0.235661 -0.145135 0.423801 -0.097748 0.066714 -0.000406 -0.244533 -0.203512 -0.061542 0.338383 0.000434 -0.053582 0.260192 -0.004650 0.00000 -1.07775819e+00 7.43048707e-01 -2.33142869e-01 2.45726531e+02 3.65952096e+00 2.08551083e+02 -3.52463855e+00 -1.31737862e+01 1.44735356e+02 -60.2494 -3.6795 -0.0007 -0.0004 0.0006 5.5494 8.5298 22.4159 25.0904 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -60.2464 22.1823 24.8208 41.9167 50.2583 75.3377 91.2941 97.5229 118.2487 142.6584 173.4519 199.5535 215.4778 222.4762 228.4697 259.0310 269.1944 271.3669 281.4326 301.9063 306.4669 318.9479 334.5412 358.5732 385.6474 446.6015 482.7283 484.8850 509.1750 532.9870 562.8697 565.1757 622.4896 639.2356 673.0647 714.1554 718.3588 745.2810 750.6062 776.1070 804.0276 839.7075 870.9780 891.6022 912.0600 917.4667 921.8932 942.7523 946.7194 973.1730 986.5504 988.4650 999.8144 1005.3699 1023.3543 1035.2426 1044.6539 1051.5267 1085.6271 1093.7695 1110.7161 1114.6061 1117.3611 1126.0299 1143.9392 1151.7098 1163.8400 1177.7135 1193.0796 1203.7967 1217.8046 1239.2567 1239.5892 1260.4390 1282.7836 1289.1999 1298.4376 1314.2056 1326.3418 1340.7260 1352.8318 1355.4278 1376.3717 1382.9411 1383.8681 1388.5562 1427.1522 1431.3271 1454.1936 1459.3508 1463.4545 1468.4819 1471.0106 1472.1223 1475.4441 1476.3018 1477.9142 1479.9256 1482.4282 1486.8025 1492.9095 1573.5356 1616.0132 1644.5582 2805.6344 2836.3586 2855.1647 2961.8751 2970.3362 2979.8819 2984.1296 3005.5185 3007.7311 3010.1186 3027.9764 3035.7684 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