Gaussian 09 GINC-KIMIK2119 CBGUSER 000160642 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.2341999999998 0 1 AuxInfo=1/0/N:15,24,22,21,20,19,18,16,17,14,13,11,12,6,23,10,8,4,9,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:42OO1C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s4;s1s5;s10s11;s7;s6;s8;s9;s10;s14;s16s19;s17;s18s21;s1s2;s23;s11;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10981.inp" -scrdir="/scratch/" chk=000160642.chk nprocshared=8 mem=21GB #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 000160642 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 24 24 24 12 23 23 4 5 9 6 11 7 12 8 15 8 14 16 10 17 13 18 13 25 26 27 28 19 29 30 31 32 20 33 21 34 22 35 20 36 37 22 38 39 24 40 41 42 1.4189 1.3686 1.2236 1.4165 1.4185 1.441 1.4058 1.3976 1.408 1.5018 1.4014 1.5068 1.4065 1.4057 1.4054 1.4193 1.4177 1.3965 1.4053 1.3907 1.0849 1.0929 1.0916 1.0886 1.3952 1.0826 1.091 1.0947 1.0945 1.3947 1.0837 1.3977 1.068 1.3914 1.0886 1.3908 1.0863 1.0862 1.386 1.0867 1.0857 1.4987 1.0929 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 3 3 10 9 9 13 4 4 13 1 1 1 5 5 26 10 10 11 7 7 19 6 6 6 30 30 31 8 8 20 9 9 21 10 10 22 14 14 20 16 16 19 17 17 22 18 18 21 1 1 2 23 23 23 40 40 41 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 23 5 9 9 6 11 11 7 12 12 8 15 15 8 14 14 7 16 16 10 17 17 13 18 18 13 25 25 5 26 27 26 27 27 11 28 28 19 29 29 30 31 32 31 32 32 20 33 33 21 34 34 22 35 35 20 36 36 19 37 37 22 38 38 21 39 39 2 24 24 40 41 42 41 42 42 115.9135 116.635 119.1834 124.1816 120.661 119.9367 119.4023 122.9315 123.3625 113.706 121.7032 119.6251 118.6717 119.164 121.6598 119.1762 118.9053 121.6392 119.4556 119.2182 124.1964 116.5853 119.9127 120.6482 119.4391 120.9323 123.7538 115.2855 109.0104 108.0227 118.6051 112.7323 114.0855 93.394 120.8167 120.6629 118.5191 120.8042 126.0424 113.0321 114.7224 110.2413 112.1745 108.7843 101.0505 109.4497 120.7011 124.0145 115.2528 122.2057 128.2674 108.3391 121.0226 120.5497 118.4275 119.9431 120.1112 119.9383 119.9198 120.0788 119.9982 119.9888 120.129 119.8294 119.5495 120.1757 120.2718 125.9504 109.9935 124.0561 109.7838 109.7701 109.3828 110.6584 108.6044 108.61 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 12 12 5 5 9 9 4 4 9 9 4 4 5 5 3 3 11 11 3 3 6 6 3 3 12 12 3 3 3 7 7 7 4 4 15 15 4 4 4 8 8 8 5 5 14 14 5 5 8 8 6 6 7 7 3 3 17 17 3 3 10 10 9 9 18 18 9 9 13 13 4 4 25 25 7 7 29 29 8 8 33 33 9 9 34 34 10 10 35 35 14 14 36 36 17 17 38 38 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 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 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 12 12 12 23 23 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 12 12 8 8 8 8 15 15 15 15 15 15 8 8 8 8 14 14 14 14 16 16 16 16 10 10 10 10 17 17 17 17 13 13 13 13 18 18 18 18 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 24 24 24 24 24 24 5 26 27 2 24 6 11 6 11 7 12 7 12 10 17 10 17 8 15 8 15 13 25 13 25 8 14 8 14 1 26 27 1 26 27 7 16 7 16 30 31 32 30 31 32 6 16 6 16 19 29 19 29 20 33 20 33 13 18 13 18 21 34 21 34 11 28 11 28 22 35 22 35 10 28 10 28 20 36 20 36 19 37 19 37 22 38 22 38 21 39 21 39 16 37 16 37 18 39 18 39 40 41 42 40 41 42 179.9958 57.1825 -47.1968 0.005 179.9761 -0.0071 179.9967 179.998 0.0018 0.0026 179.9479 179.9972 -0.0575 -0.0058 179.9996 179.9998 0.0051 0.0108 179.9898 -179.993 -0.0141 0.0016 -177.966 -179.9946 2.0378 -0.0015 179.9973 -179.9516 0.0473 90.0537 -150.0024 -45.0749 -89.9965 29.9474 134.8749 -0.0094 -179.9944 -179.9886 0.0265 153.2646 -83.5322 38.7123 -26.7558 96.4474 -141.3081 0.0047 179.99 -179.9941 -0.0089 -179.997 4.2945 0.0019 -175.7066 179.9978 -2.1461 0.0129 177.8691 0.0064 -179.9982 -179.9986 -0.0032 -179.9972 -13.9534 0.008 166.0518 -0.003 179.5762 -179.9985 -0.4192 -0.0022 -179.8587 179.9932 0.1367 -0.001 -179.5891 178.1302 -1.4579 0.0013 -179.0095 176.2315 -2.7792 -0.0098 179.3319 -178.045 1.2966 -0.0074 177.3449 -168.5003 8.852 0.0031 -179.3654 179.8626 0.494 0.0026 -179.3396 179.0151 -0.3271 0.0016 179.3695 -177.3587 2.0093 60.8167 -61.0333 179.8924 -119.2116 118.9385 -0.1358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 14353 LenP2D= 45757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.53D-05 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00328 0.00687 0.00780 0.00995 0.01364 0.01481 0.01595 0.01801 0.01849 0.01927 0.01973 0.02004 0.02027 0.02037 0.02056 0.02072 0.02091 0.02101 0.02111 0.02117 0.02148 0.02164 0.02171 0.02173 0.02184 0.02188 0.02196 0.02208 0.02242 0.02393 0.02518 0.04068 0.04477 0.06671 0.06990 0.07290 0.07445 0.07454 0.08156 0.11870 0.14361 0.14516 0.15684 0.15893 0.15964 0.15974 0.15983 0.15987 0.15998 0.16003 0.16012 0.16045 0.16079 0.16103 0.16211 0.16347 0.16498 0.21611 0.21964 0.21999 0.22395 0.22516 0.22637 0.24020 0.24251 0.24331 0.24620 0.24720 0.24799 0.24989 0.25427 0.27247 0.27266 0.31846 0.32032 0.32396 0.33039 0.34122 0.34291 0.34385 0.34429 0.34511 0.34548 0.34723 0.34934 0.34976 0.35011 0.35183 0.35237 0.35264 0.35321 0.35410 0.35500 0.35728 0.36551 0.37341 0.38209 0.38463 0.40101 0.40473 0.40890 0.41097 0.42405 0.43210 0.43793 0.44460 0.44837 0.45408 0.45669 0.45824 0.45949 0.46111 0.46689 0.47238 0.48211 0.50487 0.54469 0.68809 0.83447 0.91512 RFO step: Lambda=-1.09632605D-07. 1 2 0.00052732 0.00000017 0.00000024 0.00000022 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 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 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 2.86558 2.64493 2.36754 2.76116 2.69597 2.79932 2.69069 2.74734 2.72293 2.85736 2.71051 2.87675 2.75521 2.72471 2.72426 2.72715 2.70456 2.73341 2.69481 2.59965 2.06495 2.08132 2.07858 2.07188 2.63216 2.06555 2.07511 2.08804 2.09207 2.63096 2.06497 2.65726 2.06314 2.64876 2.07236 2.70171 2.06991 2.07014 2.68277 2.07059 2.06994 2.86023 2.08521 2.08621 2.07745 2.06142 2.06238 2.05452 2.16596 2.12126 2.07212 2.08852 2.09442 2.12530 2.05747 2.08495 2.07823 2.11977 2.10224 2.11765 2.06323 2.08004 2.13804 2.06413 2.08341 2.15755 2.04020 2.08728 2.10217 2.09160 2.13004 2.07307 2.07944 1.94801 1.87026 1.83383 1.95714 1.94687 1.90199 2.10655 2.06855 2.10627 2.12341 2.09618 2.06345 1.96816 1.94473 1.93866 1.86913 1.86584 1.87233 2.12596 2.08993 2.06729 2.12195 2.09615 2.06296 2.11213 2.07007 2.10057 2.09697 2.09222 2.09397 2.09216 2.09719 2.09384 2.10668 2.08349 2.09281 2.07649 2.10440 2.10150 2.15911 1.92157 2.20248 1.92112 1.92173 1.91408 1.87400 1.91924 1.91334 2.21444 0.06547 -1.95601 -0.02449 3.12354 0.19608 -2.89078 -2.97218 0.22414 -0.19830 2.82338 2.97182 -0.28969 -0.26873 2.80225 2.84446 -0.36775 -0.04703 3.11724 3.03933 -0.07958 -0.03393 3.06883 -3.12184 -0.01908 0.05876 -3.07017 -2.96752 0.18674 1.70096 -2.48352 -0.34460 -1.55811 0.54060 2.67951 -0.09695 3.09277 3.02141 -0.07206 -3.01244 -0.90981 1.17668 0.15230 2.25493 -1.94177 0.09266 -3.09501 -3.06121 0.03431 3.10248 -0.02061 -0.02672 3.13337 3.07508 -0.06620 -0.01881 3.12309 0.12416 -3.08767 -2.95151 0.11984 3.10817 -0.10476 -0.10242 2.96784 0.07198 -3.13385 -2.99980 0.07755 -0.05204 3.12044 3.01914 -0.09156 -0.11894 3.08828 3.06163 -0.01434 0.00214 -3.13141 3.12558 -0.00797 -0.00590 3.13830 3.13539 -0.00360 0.01557 3.13513 -3.05600 0.06356 -0.03835 -3.13733 3.07181 -0.02716 0.01462 -3.12957 -3.13502 0.00397 0.05704 -3.12709 -3.06240 0.03665 0.98177 -1.08090 3.09550 -2.15318 2.06733 -0.03946 0.00014 -0.00014 0.00007 -0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00004 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00005 0.00005 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 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0.00014 -0.00009 0.00011 0.00003 0.00000 -0.00008 -0.00016 -0.00027 -0.00007 -0.00018 0.00012 0.00010 0.00003 0.00001 0.00007 0.00000 0.00029 0.00023 0.00037 0.00017 0.00052 0.00015 -0.00005 0.00030 0.00024 0.00037 0.00035 0.00049 0.00001 0.00006 -0.00006 -0.00010 -0.00006 -0.00017 -0.00020 -0.00033 -0.00013 -0.00026 0.00019 0.00040 0.00013 0.00034 0.00008 0.00005 0.00021 0.00019 0.00001 -0.00003 0.00009 0.00005 0.00000 -0.00011 -0.00007 -0.00018 -0.00007 -0.00004 -0.00004 0.00000 0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00007 0.00015 -0.00014 -0.00006 -0.00002 0.00005 0.00000 0.00007 0.00004 0.00000 0.00015 0.00011 -0.00005 0.00000 -0.00008 -0.00004 -0.00013 -0.00019 -0.00021 -0.00027 0.00002 -0.00002 0.00006 0.00002 0.00023 0.00021 0.00021 0.00012 0.00010 0.00010 0.00049 -0.00034 0.00010 -0.00002 0.00010 -0.00004 0.00003 -0.00003 -0.00011 -0.00008 -0.00008 -0.00001 0.00010 0.00003 0.00001 0.00005 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00004 -0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00008 0.00001 0.00001 -0.00001 -0.00017 -0.00004 0.00005 -0.00001 0.00004 0.00001 -0.00005 0.00003 -0.00007 0.00000 0.00002 -0.00011 0.00010 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00007 -0.00005 0.00000 -0.00025 -0.00020 0.00009 0.00012 0.00022 0.00003 0.00000 -0.00004 0.00004 -0.00001 -0.00003 0.00002 -0.00011 0.00007 0.00002 0.00004 -0.00005 0.00003 0.00000 -0.00003 -0.00003 -0.00005 0.00007 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00006 0.00000 -0.00006 0.00006 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00015 -0.00016 0.00003 0.00006 -0.00009 -0.00001 0.00001 0.00000 -0.00029 -0.00022 -0.00027 -0.00007 -0.00012 -0.00018 -0.00016 -0.00030 -0.00028 0.00009 -0.00026 0.00022 -0.00014 0.00011 0.00007 -0.00001 -0.00005 -0.00006 -0.00020 -0.00008 -0.00022 0.00022 0.00021 0.00024 0.00023 0.00024 0.00016 0.00058 0.00050 0.00030 0.00004 0.00048 -0.00004 -0.00031 0.00013 0.00038 0.00044 0.00052 0.00058 -0.00024 -0.00027 -0.00035 -0.00038 -0.00041 -0.00049 -0.00048 -0.00053 -0.00040 -0.00045 0.00037 0.00062 0.00029 0.00054 0.00023 0.00020 0.00029 0.00026 0.00012 0.00009 0.00015 0.00012 -0.00009 -0.00019 -0.00013 -0.00023 -0.00019 -0.00022 -0.00016 -0.00019 -0.00003 0.00001 -0.00007 -0.00002 0.00002 0.00005 0.00003 0.00006 0.00005 0.00012 -0.00020 -0.00013 0.00005 0.00005 0.00008 0.00009 0.00004 0.00001 0.00015 0.00012 -0.00005 -0.00001 -0.00010 -0.00005 -0.00023 -0.00023 -0.00029 -0.00030 0.00005 0.00001 0.00008 0.00003 0.00024 0.00019 0.00022 0.00018 0.00014 0.00016 2.86607 2.64459 2.36764 2.76114 2.69607 2.79928 2.69072 2.74731 2.72282 2.85729 2.71043 2.87674 2.75531 2.72474 2.72427 2.72721 2.70459 2.73339 2.69481 2.59967 2.06496 2.08128 2.07855 2.07188 2.63214 2.06557 2.07510 2.08807 2.09206 2.63095 2.06497 2.65725 2.06315 2.64877 2.07236 2.70173 2.06990 2.07014 2.68276 2.07059 2.06994 2.86031 2.08522 2.08622 2.07744 2.06125 2.06234 2.05456 2.16595 2.12129 2.07214 2.08847 2.09446 2.12523 2.05747 2.08497 2.07812 2.11987 2.10225 2.11766 2.06320 2.08004 2.13806 2.06411 2.08339 2.15756 2.04021 2.08726 2.10216 2.09163 2.13002 2.07313 2.07939 1.94801 1.87001 1.83363 1.95723 1.94699 1.90221 2.10658 2.06856 2.10623 2.12345 2.09617 2.06342 1.96818 1.94462 1.93873 1.86915 1.86588 1.87228 2.12600 2.08993 2.06726 2.12192 2.09610 2.06303 2.11212 2.07007 2.10058 2.09696 2.09217 2.09403 2.09216 2.09713 2.09389 2.10670 2.08346 2.09281 2.07650 2.10439 2.10150 2.15912 1.92172 2.20233 1.92115 1.92179 1.91398 1.87399 1.91926 1.91334 2.21415 0.06524 -1.95628 -0.02455 3.12342 0.19590 -2.89094 -2.97249 0.22386 -0.19821 2.82312 2.97203 -0.28983 -0.26862 2.80232 2.84444 -0.36780 -0.04709 3.11704 3.03924 -0.07981 -0.03371 3.06904 -3.12160 -0.01885 0.05900 -3.07001 -2.96693 0.18724 1.70127 -2.48348 -0.34412 -1.55815 0.54029 2.67965 -0.09656 3.09320 3.02193 -0.07149 -3.01268 -0.91008 1.17632 0.15192 2.25452 -1.94226 0.09218 -3.09554 -3.06161 0.03385 3.10285 -0.01999 -0.02643 3.13391 3.07531 -0.06600 -0.01852 3.12335 0.12427 -3.08759 -2.95136 0.11997 3.10808 -0.10495 -0.10255 2.96760 0.07179 -3.13407 -2.99996 0.07736 -0.05208 3.12045 3.01907 -0.09158 -0.11892 3.08833 3.06165 -0.01427 0.00219 -3.13129 3.12538 -0.00810 -0.00584 3.13836 3.13547 -0.00351 0.01561 3.13514 -3.05585 0.06368 -0.03840 -3.13733 3.07171 -0.02722 0.01440 -3.12980 -3.13531 0.00368 0.05709 -3.12709 -3.06232 0.03668 0.98201 -1.08071 3.09571 -2.15300 2.06747 -0.03930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000017 0.003130 0.000527 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.252221e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 24 24 24 12 23 23 4 5 9 6 11 7 12 8 15 8 14 16 10 17 13 18 13 25 26 27 28 19 29 30 31 32 20 33 21 34 22 35 20 36 37 22 38 39 24 40 41 42 1.5164 1.3996 1.2528 1.4611 1.4266 1.4813 1.4239 1.4538 1.4409 1.5121 1.4343 1.5223 1.458 1.4419 1.4416 1.4431 1.4312 1.4465 1.426 1.3757 1.0927 1.1014 1.0999 1.0964 1.3929 1.093 1.0981 1.1049 1.1071 1.3922 1.0927 1.4062 1.0918 1.4017 1.0966 1.4297 1.0953 1.0955 1.4197 1.0957 1.0954 1.5136 1.1034 1.104 1.0993 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 3 3 10 9 9 13 4 4 13 1 1 1 5 5 26 10 10 11 7 7 19 6 6 6 30 30 31 8 8 20 9 9 21 10 10 22 14 14 20 16 16 19 17 17 22 18 18 21 1 1 2 23 23 23 40 40 41 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 23 5 9 9 6 11 11 7 12 12 8 15 15 8 14 14 7 16 16 10 17 17 13 18 18 13 25 25 5 26 27 26 27 27 11 28 28 19 29 29 30 31 32 31 32 32 20 33 33 21 34 34 22 35 35 20 36 36 19 37 37 22 38 38 21 39 39 2 24 24 40 41 42 41 42 42 118.1105 118.1656 117.7151 124.1001 121.5392 118.7238 119.6632 120.0016 121.7706 117.8845 119.4591 119.074 121.4538 120.4494 121.3322 118.2146 119.1777 122.5009 118.2659 119.3704 123.6184 116.895 119.5924 120.4457 119.8397 122.0423 118.7779 119.143 111.6127 107.158 105.0709 112.1359 111.5474 108.9759 120.6966 118.5194 120.6802 121.6626 120.1023 118.2269 112.7673 111.4249 111.0768 107.0934 106.9048 107.2768 121.8086 119.7442 118.4472 121.5787 120.1007 118.1988 121.0159 118.6062 120.354 120.1475 119.8753 119.9755 119.8717 120.1601 119.9681 120.7039 119.3751 119.909 118.9743 120.5734 120.4069 123.7081 110.0979 126.1929 110.072 110.107 109.6685 107.3722 109.9644 109.6262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 12 12 5 5 9 9 4 4 9 9 4 4 5 5 3 3 11 11 3 3 6 6 3 3 12 12 3 3 3 7 7 7 4 4 15 15 4 4 4 8 8 8 5 5 14 14 5 5 8 8 6 6 7 7 3 3 17 17 3 3 10 10 9 9 18 18 9 9 13 13 4 4 25 25 7 7 29 29 8 8 33 33 9 9 34 34 10 10 35 35 14 14 36 36 17 17 38 38 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 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 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 12 12 12 23 23 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 12 12 8 8 8 8 15 15 15 15 15 15 8 8 8 8 14 14 14 14 16 16 16 16 10 10 10 10 17 17 17 17 13 13 13 13 18 18 18 18 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 24 24 24 24 24 5 26 27 2 24 6 11 6 11 7 12 7 12 10 17 10 17 8 15 8 15 13 25 13 25 8 14 8 14 1 26 27 1 26 27 7 16 7 16 30 31 32 30 31 32 6 16 6 16 19 29 19 29 20 33 20 33 13 18 13 18 21 34 21 34 11 28 11 28 22 35 22 35 10 28 10 28 20 36 20 36 19 37 19 37 22 38 22 38 21 39 21 39 16 37 16 37 18 39 18 39 40 41 42 40 41 126.878 3.7509 -112.0711 -1.4031 178.9659 11.2348 -165.6293 -170.2936 12.8423 -11.3616 161.7678 170.2725 -16.5982 -15.3974 160.5569 162.9754 -21.0703 -2.6946 178.6049 174.1406 -4.5598 -1.9441 175.8309 -178.8684 -1.0934 3.3666 -175.9079 -170.0261 10.6994 97.458 -142.2949 -19.7441 -89.273 30.974 153.5249 -5.5546 177.2024 173.1139 -4.129 -172.6003 -52.1284 67.4186 8.7261 129.198 -111.255 5.3088 -177.3312 -175.3945 1.9655 177.7593 -1.181 -1.5309 179.5288 176.1891 -3.793 -1.0778 178.9401 7.1136 -176.9107 -169.1092 6.8665 178.0849 -6.0024 -5.8683 170.0444 4.1243 -179.5562 -171.8761 4.4434 -2.9817 178.7883 172.984 -5.2459 -6.8147 176.9457 175.4182 -0.8214 0.1229 -179.4163 179.0824 -0.4569 -0.3379 179.8115 179.6445 -0.2061 0.8919 179.6296 -175.0959 3.6418 -2.1973 -179.7555 176.0019 -1.5564 0.8379 -179.3112 -179.6234 0.2276 3.2682 -179.1693 -175.4627 2.0997 56.2516 -61.931 177.3588 -123.3681 118.4493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2341999999998 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5.101987 2.784605 6.441347 4.069726 5.827862 1.104942 3.835763 6.432658 6.383961 6.081336 5.219379 7.464908 7.462527 8.314126 9.167472 2.207263 6.970721 6.825919 4.556127 6.776099 1.772005 0.000000 7.352544 8.585767 4.286921 2.907370 4.872672 2.180642 4.472174 3.256331 5.341187 5.301861 2.924880 6.281802 4.223293 5.630677 1.107078 3.690604 6.715688 6.627892 5.859174 5.021021 7.783960 7.756813 8.399741 9.485260 2.309957 6.605128 6.598014 4.692956 6.573725 1.771567 1.781321 0.000000 6.709086 7.361234 4.990957 4.179283 4.706772 2.767683 3.483798 2.198961 6.424698 7.061601 5.161199 6.001627 6.490694 3.915173 2.653517 1.092735 7.436857 8.480627 3.425209 2.140515 8.774870 9.252110 7.329164 8.282084 5.040726 6.049615 6.801673 7.294054 5.007510 1.865368 3.423867 3.327163 0.000000 2.121383 4.371209 2.816041 4.208026 2.853172 5.199656 4.168898 5.178810 2.192609 3.445061 4.935077 2.431772 4.661384 4.881121 6.613015 6.479008 1.091767 3.904832 6.219215 6.918673 2.149442 3.429644 3.409143 3.922600 6.008164 3.478323 2.160300 5.598522 4.621843 7.340096 6.777754 7.091108 7.315767 0.000000 6.941270 9.029171 4.698404 4.922875 5.978517 6.312775 7.177006 7.325836 3.473483 2.175706 4.056933 6.386757 2.688602 8.474065 6.937146 8.716152 3.913555 1.096643 9.652326 9.762476 3.430926 2.172749 8.293592 8.918618 4.734756 7.311343 5.703346 2.431105 8.664701 8.019776 6.666239 6.893206 9.073967 4.999668 0.000000 5.172161 4.409009 5.926324 6.206733 4.669956 5.391871 3.464704 3.959550 7.221871 8.447151 7.630385 4.918574 8.591691 2.158662 6.329121 3.432148 7.552913 9.700201 1.095348 2.192857 8.923736 9.919162 4.905948 5.829221 8.062026 4.363651 5.965038 9.635980 2.455502 5.991545 7.150918 6.908135 4.323270 6.899018 10.613496 0.000000 6.737308 6.623523 6.241784 5.921683 5.403409 4.679864 3.963175 3.467299 7.698323 8.650874 7.164048 6.256479 8.383571 3.435198 5.026906 2.161235 8.405314 10.036577 2.192877 1.095470 9.809512 10.563059 6.879836 7.776118 7.259739 5.959599 7.244921 9.309187 4.322557 4.324066 5.825484 5.624345 2.463191 7.988230 10.790018 2.524160 0.000000 4.325900 6.289186 4.730292 5.948219 5.157733 7.187834 6.548582 7.444833 3.461130 3.919237 6.167126 4.641685 5.355657 7.313523 8.451057 8.810025 2.165504 3.423994 8.667728 9.345969 1.095708 2.183408 5.337415 5.494408 7.226552 5.576170 3.941141 5.951345 6.990178 9.319522 8.442069 8.798021 9.570598 2.460292 4.338773 9.330826 10.422313 0.000000 6.388640 8.424029 5.456086 6.251042 6.382535 7.658170 7.773592 8.334129 3.975783 3.455977 5.870928 6.258249 4.655596 8.830939 8.620018 9.765850 3.447541 2.174022 10.150149 10.575760 2.188472 1.095367 7.571567 7.912421 6.770523 7.205326 5.431810 4.785838 8.725338 9.637567 8.442632 8.752490 10.337449 4.328766 2.513127 10.966199 11.654500 2.520659 0.000000 2.630664 3.190154 5.595628 6.746516 4.714759 7.011891 5.059591 6.232514 5.815380 7.183408 7.926846 4.086575 8.130849 4.717120 8.413589 6.899404 5.038735 7.794505 5.585738 6.632599 5.880055 7.248251 2.157513 1.103446 8.837590 4.422816 4.704058 9.159736 4.091579 8.687285 8.689323 9.190058 7.857825 3.967072 8.870732 5.715773 7.431553 5.658849 7.999483 0.000000 2.675091 3.166679 5.930233 7.280054 5.154358 7.809182 5.857577 7.170428 5.801250 7.111425 8.327135 4.109709 8.273662 5.628111 9.289527 8.034337 4.717566 7.465987 6.700890 7.843319 5.251200 6.670372 2.158356 1.103975 9.338834 4.446466 4.346842 9.247235 4.830646 9.713047 9.583997 9.932768 9.036827 3.667568 8.548724 6.841910 8.725105 4.779798 7.273472 1.778706 0.000000 3.332985 2.623815 6.708286 7.944246 5.636477 8.178929 5.935388 7.258572 6.932658 8.335189 9.171486 4.637231 9.348088 5.278745 9.630259 7.838171 6.078346 8.892452 6.077796 7.341999 6.832145 8.243246 2.149306 1.099342 10.107712 4.608964 5.171520 10.387097 4.373662 9.868864 10.047343 10.313369 8.872373 4.992860 9.987999 5.942355 8.077419 6.482255 8.932038 1.804027 1.800721 0.000000 0.2852959 0.2255213 0.1303623 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 269 269 269 269 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 14264 LenP2D= 45337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.90D-05 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 269 269 269 269 269 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -997.864636096711 -997.997461684356 -0.132825587645 -998.093152769203 -0.095691084847 -997.284937933259 0.808214835944 -998.176183217619 -0.891245284360 -998.243151237518 -0.066968019899 -998.251593751218 -0.008442513700 -998.252566042713 -0.000972291495 -998.252887553162 -0.000321510449 -998.252917239427 -0.000029686265 -998.252917873490 -0.000000634063 -998.253160780434 -0.000242906945 -998.253161075305 -0.000000294870 -998.253160990618 0.000000084687 -998.253161240145 -0.000000249527 -998.253161254661 -0.000000014516 -998.253161255534 -0.000000000873 -998.253161255651 -0.000000000118 -998.253161255636 0.000000000015 -998.253161255686 -0.000000000050 -998.253161256 20 9.950948844766e+02 -6.210990240314e+03 2.274003089185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510505. IVT= 251026 IEndB= 251026 NGot= 2818572288 MDV= 2087688612 LenX= 2087688612 LenY= 2087611995 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.57333778e-01 -7.20105384e-01 -6.47625588e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011506048 -0.000588252 -0.019934264 0.005648676 0.010670460 0.044164242 -0.011927439 0.026986759 0.004286827 -0.025809117 -0.002030976 -0.001157394 0.018502835 0.016471470 0.006934967 -0.006738934 -0.020824623 -0.000568800 0.013731562 0.010823991 0.003456661 -0.003786197 -0.018751884 -0.003594086 0.003098247 0.018036623 0.005050805 0.014286785 0.009417672 0.005966009 0.045439087 -0.026523291 -0.007371714 -0.018944327 -0.014532334 0.049668781 -0.031253858 -0.030152438 -0.007506840 -0.034036451 0.018211487 -0.001581234 0.001366491 -0.008812998 0.006766234 -0.032761531 0.008051840 -0.001254083 0.023678287 0.009420219 -0.011832824 0.015520393 0.001023073 0.000524409 0.011842512 0.019208958 0.004905628 -0.007976290 -0.024403694 -0.004893418 -0.005347292 0.006112910 0.002191929 0.017885437 -0.014997515 -0.000074989 0.001569203 0.009590405 -0.039827206 0.001571610 0.007315290 -0.001290644 -0.007684611 -0.001733116 -0.000004661 -0.016228266 0.000635382 -0.002444817 0.017750201 -0.001567527 -0.009335913 0.005267393 -0.002335974 -0.000368839 0.009885194 0.002238561 0.001427745 -0.008471624 0.005980030 -0.001436770 -0.000848245 -0.004880589 -0.006853927 0.008492260 -0.003926377 -0.002534666 0.003448522 -0.007558471 -0.001106880 -0.015600085 0.003731467 0.001946308 -0.000257194 -0.006175362 -0.001797507 -0.002919534 0.005493008 0.001206128 -0.006317427 -0.001816004 -0.000439359 0.000910456 0.005824092 0.001393356 0.007134156 -0.000460621 0.000036756 -0.003841139 -0.002866555 -0.006870997 0.001009004 -0.004414565 -0.006903783 0.001205203 0.004109470 0.001058830 0.049668781 0.013722441 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -998.302846380019 -998.303001786574 -0.000155406555 -998.303002073475 -0.000000286901 -998.303133053908 -0.000130980433 -998.303125728692 0.000007325216 -998.303134011105 -0.000008282413 -998.303134082454 -0.000000071349 -998.303134216171 -0.000000133717 -998.303134219840 -0.000000003669 -998.303134220033 -0.000000000193 -998.303134220122 -0.000000000090 -998.303134220164 -0.000000000042 -998.303134220 12 9.932454592580e+02 -6.143454474290e+03 2.241472124025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510505. IVT= 251026 IEndB= 251026 NGot= 2818572288 MDV= 2087688612 LenX= 2087688612 LenY= 2087611995 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806069 -18.764089 -10.034074 -9.953430 -9.926161 -9.923779 -9.921701 -9.920404 -9.919633 -9.919512 -9.918650 -9.918286 -9.910241 -9.908868 -9.908096 -9.907680 -9.907422 -9.906811 -9.906696 -9.906639 -9.906016 -9.902213 -9.901440 -9.897717 -1.005376 -0.930252 -0.809254 -0.787081 -0.757324 -0.740462 -0.723754 -0.697643 -0.691416 -0.677067 -0.658540 -0.654888 -0.652252 -0.601598 -0.581258 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13244 0.85925 0.95107 0.90304 1.22450 1.01097 1.16971 0.43212 0.19421 0.38951 1.13253 0.85916 0.97459 0.86449 1.03009 1.25601 1.09059 0.33274 0.42785 0.29233 1.17435 0.81368 0.74570 0.52406 0.90662 0.91409 0.77208 -0.08967 -0.10046 0.20966 1.17433 0.81376 0.74657 0.50232 0.92064 0.90566 0.78425 -0.12170 -0.26701 0.21445 1.17431 0.81377 0.74460 0.44668 0.90828 0.88486 0.80493 -0.03017 -0.11262 0.18469 1.17438 0.81374 0.75038 0.45341 0.91642 0.89829 0.75615 0.10974 -0.03307 0.21567 1.17435 0.81371 0.74919 0.51129 0.91856 0.90722 0.77446 -0.05567 -0.17106 0.19383 1.17433 0.81374 0.74901 0.48999 0.91759 0.90953 0.78184 -0.10871 -0.25611 0.19604 1.17434 0.81374 0.74640 0.50437 0.90139 0.91770 0.78135 -0.08901 -0.07443 0.20689 1.17435 0.81380 0.75433 0.45291 0.92504 0.91505 0.76775 -0.15571 -0.27202 0.20386 1.17435 0.81394 0.74877 0.57647 0.93498 0.92698 0.76059 0.09331 0.14509 0.25523 1.17436 0.81398 0.73329 0.78042 0.98889 0.80847 0.80357 0.33050 0.08258 0.11728 1.17437 0.81394 0.74940 0.57794 0.93999 0.91901 0.75880 0.21480 0.11732 0.24720 1.17435 0.81392 0.75142 0.57217 0.92645 0.93298 0.76237 0.04771 0.16080 0.24817 1.17416 0.81426 0.71961 0.73837 0.93234 0.88362 0.92359 0.25091 0.17450 0.21936 1.17436 0.81397 0.75088 0.55608 0.91172 0.93675 0.76897 0.08581 0.20736 0.24685 1.17437 0.81391 0.75260 0.56788 0.93044 0.93171 0.75645 0.04250 0.19277 0.22733 1.17437 0.81398 0.75088 0.57160 0.91607 0.93620 0.76282 0.09077 0.18569 0.25181 1.17440 0.81408 0.75352 0.54795 0.92993 0.91908 0.75789 0.06117 0.09926 0.23490 1.17440 0.81410 0.75336 0.54049 0.93862 0.90720 0.76174 0.14999 -0.01069 0.23535 1.17440 0.81411 0.75292 0.53668 0.92362 0.92209 0.76195 0.02677 0.10739 0.24641 1.17441 0.81412 0.75382 0.54317 0.94095 0.91118 0.75469 0.14395 -0.02022 0.23568 1.17470 0.81404 0.81532 0.21904 0.75480 0.80207 0.86248 0.12265 0.06520 0.06505 1.17417 0.81433 0.72709 0.71539 0.93713 0.91854 0.88973 0.21032 0.19185 0.16950 0.51914 0.22864 0.50903 0.20670 0.51469 0.20239 0.51592 0.24848 0.51562 0.20405 0.51615 0.24638 0.50882 0.25189 0.50687 0.25293 0.51966 0.25223 0.51408 0.17177 0.51648 0.24206 0.51594 0.25034 0.51622 0.25482 0.51634 0.25549 0.51609 0.25388 0.50272 0.24386 0.50314 0.25059 0.50521 0.24911 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 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.266841 -0.260379 0.129905 0.326743 0.180660 -0.055117 0.184129 0.332752 0.117255 0.420646 -0.429716 -0.633337 -0.512756 -0.390347 -0.830722 -0.452743 -0.389946 -0.454197 -0.292181 -0.264557 -0.266348 -0.251762 0.304639 -0.748052 0.252228 0.284272 0.282927 0.235599 0.280334 0.237475 0.239283 0.240200 0.228109 0.314149 0.241465 0.233717 0.228958 0.228170 0.230031 0.253414 0.246267 0.245675 0.00000 2.72654435e-01 -6.44802773e-01 -5.43215378e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6930 -1.6389 -1.3807 2.2523 -122.6411 -125.9388 -145.6983 6.6619 2.3659 -8.1104 8.7850 5.4873 -14.2722 6.6619 2.3659 -8.1104 16.2708 -51.3132 13.0300 32.0233 -15.2877 -6.2787 4.1361 7.1354 -44.8252 -3.4535 -5071.7035 -4612.1210 -350.2588 174.6184 59.5086 333.7243 -233.6830 53.6065 -5.6158 -1636.2706 -1131.5130 -894.7929 -0.1491 50.8230 103.0702 0 -998.3031342 5.532E-9 3.668E-5 6.5313988,4.0796636,-10.6110624,4.9529952,1.7590105,-6.0298524 C01 [X(C22H18O2)] 0.2726544 -0.6448028 -0.5432154 @ -0.000034755 0.000215735 -0.000082223 -0.000042463 0.000024899 0.000053136 0.000037383 -0.000032066 -0.000019233 0.000025544 0.000001472 0.000010534 -0.000057628 0.000034814 -0.000005042 -0.000038854 0.000026727 -0.000000381 0.000063234 0.000036454 0.000006547 0.000010118 -0.000057506 -0.000014299 -0.000024564 0.000014358 0.000006823 0.000011649 -0.000025868 0.000001714 -0.000027456 0.000008783 -0.000000642 -0.000040176 -0.000134409 0.000144875 0.000016429 0.000019656 -0.000000464 -0.000022120 -0.000018188 0.000006654 0.000005784 -0.000002665 -0.000003607 -0.000008231 0.000006759 0.000008955 0.000012059 0.000020832 0.000005917 0.000000871 0.000005186 0.000005269 -0.000000334 0.000002836 0.000007034 -0.000000919 -0.000011184 -0.000012166 -0.000000463 -0.000007690 0.000006102 0.000000200 0.000012726 0.000000130 0.000084252 -0.000175675 -0.000054728 -0.000003653 0.000026435 -0.000004622 0.000007059 -0.000004488 -0.000003333 0.000003975 0.000010694 -0.000018322 0.000001251 0.000009522 -0.000011032 0.000003328 -0.000000116 -0.000003546 -0.000007246 0.000007103 -0.000012542 0.000012109 -0.000007677 0.000001201 0.000017839 -0.000002954 -0.000008236 0.000008292 -0.000006904 -0.000010452 -0.000000699 -0.000000450 -0.000003085 -0.000002769 -0.000001757 -0.000005608 0.000003345 0.000005695 -0.000000617 0.000003737 -0.000003542 -0.000006274 -0.000000670 -0.000014215 0.000000754 -0.000001881 0.000007812 0.000003314 0.000001512 0.000006258 0.000003497 -0.000004414 0.000002625 -0.000000085 -0.000003840 0.000003816 -0.000001141 -0.000006836 -0.000003842 0.000009225 296.2341999999998 AuxInfo=1/0/N:15,24,22,21,20,19,18,16,17,14,13,11,12,6,23,10,8,4,9,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:42OO1C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s4;s1s5;s10s11;s7;s6;s8;s9;s10;s14;s16s19;s17;s18s21;s1s2;s23;s11;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000160642 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C22H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:15,24,22,21,20,19,18,16,17,14,13,11,12,6,23,10,8,4,9,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:42OO1C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s4;s1s5;s10s11;s7;s6;s8;s9;s10;s14;s16s19;s17;s18s21;s1s2;s23;s11;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6189.inp" -scrdir="/scratch/" chk=000160642-Freq.chk nprocshared=8 mem=21GB #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 000160642 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000436 0.000067 0.170574 0.026747 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.143785e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1910.4337459776 276 648 276 83 83 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 42 42 42 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 0 296.2341999999998 AuxInfo=1/0/N:15,24,22,21,20,19,18,16,17,14,13,11,12,6,23,10,8,4,9,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:42OO1C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s4;s1s5;s10s11;s7;s6;s8;s9;s10;s14;s16s19;s17;s18s21;s1s2;s23;s11;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339851 0.000000 3.444523 5.279763 0.000000 4.783756 6.466155 1.461143 0.000000 2.504963 3.990056 1.426648 2.477530 0.000000 5.281490 6.624737 2.517692 1.423850 2.889818 0.000000 3.331104 4.209433 2.483411 2.848196 1.440913 2.494427 0.000000 4.682379 5.642616 2.894155 2.468500 2.516208 1.434342 1.457996 0.000000 3.688666 5.781661 1.481336 2.518442 2.568917 3.835340 3.865923 4.365527 0.000000 5.120249 7.192051 2.524678 2.889178 3.840895 4.311697 5.004375 5.200062 1.443148 0.000000 5.938503 7.750692 2.508055 1.453830 3.786981 2.487950 4.293518 3.796065 2.863644 2.452824 0.000000 1.516400 2.825034 2.567724 3.865187 1.512051 4.382580 2.529916 3.874208 3.075278 4.446850 5.022702 0.000000 6.078419 8.045578 2.888495 2.475539 4.294103 3.757412 5.147310 4.941006 2.497319 1.446459 1.375677 5.240388 0.000000 3.416101 3.464402 3.809478 4.289250 2.513137 3.796607 1.441854 2.488463 5.072300 6.316527 5.732321 2.909597 6.562755 0.000000 6.795171 8.093776 3.899529 2.539955 4.409472 1.522313 3.902572 2.579445 5.048708 5.191805 2.885729 5.894796 4.259347 5.061394 0.000000 5.703911 6.270345 4.332660 3.806538 3.814229 2.521442 2.488925 1.441615 5.800777 6.614037 5.008540 5.014670 6.249328 2.822703 3.005804 0.000000 3.100105 5.293201 2.567148 3.837028 3.104057 5.038494 4.501261 5.307070 1.431189 2.449407 4.273903 2.982618 3.772455 5.444606 6.345933 6.697195 0.000000 5.855817 7.961628 3.835716 4.312573 5.038461 5.733399 6.305375 6.602031 2.490358 1.426032 3.741166 5.360993 2.485661 7.548933 6.561428 8.022657 2.817548 0.000000 4.717010 4.439330 4.956939 5.138917 3.791582 4.296752 2.475368 2.864210 6.311919 7.479168 6.554368 4.300644 7.549910 1.392877 5.261913 2.442352 6.774103 8.772517 0.000000 5.728198 5.791960 5.171569 4.944606 4.308176 3.794616 2.867772 2.476369 6.623244 7.609867 6.248974 5.192549 7.416040 2.446293 4.394286 1.392246 7.320951 8.984273 1.429683 0.000000 4.211455 6.308372 3.851881 4.979149 4.494942 6.278452 5.902887 6.669734 2.476558 2.824640 5.103503 4.230737 4.263811 6.828184 7.485080 8.073312 1.406161 2.430634 8.169124 8.725650 0.000000 5.496200 7.587231 4.361044 5.184644 5.310548 6.584789 6.690437 7.239345 2.880573 2.461326 4.902908 5.280718 3.772870 7.776477 7.592564 8.671581 2.455875 1.401666 9.082736 9.485147 1.419661 0.000000 1.399638 1.252848 4.745873 6.017303 3.612668 6.325209 4.074587 5.487173 5.077661 6.506179 7.248815 2.501700 7.452390 3.639918 7.823411 6.268522 4.427878 7.204154 4.750972 5.979402 5.410002 6.749027 0.000000 2.388676 2.469823 5.733720 6.999731 4.765943 7.338705 5.224820 6.539135 5.884060 7.274526 8.177103 3.814473 8.305684 4.800533 8.804390 7.263347 5.012638 7.824631 5.764670 6.945868 5.790990 7.196429 1.513567 0.000000 6.919142 8.643038 3.492956 2.199378 4.656430 2.699140 4.915454 4.124030 3.955789 3.439032 1.092726 5.973051 2.133229 6.325296 2.472092 5.118049 5.361596 4.610634 6.970224 6.451221 6.157302 5.857791 8.193133 9.134587 0.000000 2.120832 2.303942 3.412144 4.534055 2.180453 4.815521 2.683241 4.079892 4.076336 5.383745 5.747540 1.101386 6.072348 2.599777 6.282823 5.011982 4.039875 6.317032 3.902087 4.955190 5.224894 6.254852 2.508525 4.000580 6.618376 0.000000 2.092058 3.466116 2.701075 4.075394 2.172054 4.869053 3.421865 4.628024 2.719605 3.965995 4.984734 1.099936 4.929730 3.956325 6.336893 5.873497 2.464026 4.685543 5.338997 6.170733 3.519093 4.508931 3.114217 4.316066 5.997001 1.791861 0.000000 7.127468 9.104675 3.983305 3.471784 5.383259 4.639083 6.210134 5.910375 3.480939 2.192874 2.152614 6.291954 1.096391 7.631142 4.874937 7.157584 4.635004 2.694761 8.583781 8.376817 4.876955 4.090821 8.507061 9.334304 2.467318 7.110559 5.906366 0.000000 2.830956 2.394323 4.172033 4.945209 2.754229 4.689509 2.203306 3.486195 5.224323 6.567484 6.364492 2.542813 7.024795 1.093041 6.041669 3.915303 5.328044 7.677295 2.138923 3.426744 6.645300 7.719019 2.740853 3.983125 7.070882 2.015392 3.590174 8.107948 0.000000 7.265640 8.350699 4.706614 3.469608 4.964290 2.194787 4.159495 2.709269 5.964075 6.229167 3.974157 6.427954 5.348671 5.083391 1.098102 2.563125 7.192228 7.612894 4.987319 3.889627 8.395842 8.595222 8.161135 9.122591 3.546560 6.696854 7.002924 5.967631 6.139515 0.000000 7.207107 8.723644 4.206223 2.808569 4.938850 2.183389 4.606384 3.361293 5.143477 5.101987 2.784605 6.441347 4.069727 5.827863 1.104942 3.835762 6.432659 6.383961 6.081336 5.219379 7.464908 7.462527 8.314126 9.167472 2.207262 6.970721 6.825919 4.556127 6.776099 1.772004 0.000000 7.352544 8.585766 4.286921 2.907370 4.872672 2.180642 4.472174 3.256331 5.341188 5.301861 2.924879 6.281802 4.223293 5.630676 1.107078 3.690603 6.715688 6.627892 5.859174 5.021021 7.783960 7.756813 8.399741 9.485260 2.309957 6.605128 6.598014 4.692956 6.573725 1.771567 1.781321 0.000000 6.709087 7.361234 4.990958 4.179283 4.706773 2.767683 3.483798 2.198961 6.424698 7.061602 5.161199 6.001627 6.490694 3.915173 2.653518 1.092735 7.436857 8.480627 3.425209 2.140516 8.774871 9.252110 7.329165 8.282084 5.040726 6.049616 6.801673 7.294054 5.007511 1.865368 3.423867 3.327163 0.000000 2.121383 4.371208 2.816041 4.208026 2.853171 5.199656 4.168898 5.178809 2.192609 3.445062 4.935077 2.431772 4.661384 4.881120 6.613015 6.479008 1.091767 3.904832 6.219215 6.918673 2.149443 3.429644 3.409143 3.922600 6.008163 3.478323 2.160301 5.598523 4.621843 7.340096 6.777754 7.091108 7.315767 0.000000 6.941271 9.029171 4.698405 4.922876 5.978517 6.312775 7.177006 7.325836 3.473483 2.175707 4.056933 6.386757 2.688603 8.474065 6.937146 8.716152 3.913555 1.096644 9.652326 9.762477 3.430926 2.172750 8.293592 8.918619 4.734756 7.311344 5.703347 2.431105 8.664701 8.019777 6.666239 6.893207 9.073967 4.999669 0.000000 5.172160 4.409009 5.926324 6.206733 4.669956 5.391871 3.464704 3.959550 7.221871 8.447151 7.630385 4.918573 8.591691 2.158662 6.329121 3.432149 7.552913 9.700200 1.095348 2.192857 8.923736 9.919162 4.905948 5.829220 8.062026 4.363651 5.965038 9.635981 2.455502 5.991546 7.150918 6.908134 4.323270 6.899018 10.613497 0.000000 6.737309 6.623524 6.241785 5.921683 5.403410 4.679865 3.963175 3.467300 7.698324 8.650874 7.164048 6.256479 8.383571 3.435199 5.026906 2.161236 8.405315 10.036578 2.192877 1.095470 9.809513 10.563059 6.879836 7.776118 7.259739 5.959600 7.244921 9.309187 4.322558 4.324066 5.825484 5.624344 2.463191 7.988231 10.790019 2.524161 0.000000 4.325900 6.289186 4.730291 5.948219 5.157733 7.187834 6.548582 7.444833 3.461130 3.919237 6.167126 4.641684 5.355657 7.313523 8.451057 8.810025 2.165503 3.423994 8.667728 9.345969 1.095708 2.183408 5.337415 5.494408 7.226551 5.576169 3.941141 5.951345 6.990178 9.319522 8.442069 8.798020 9.570598 2.460292 4.338773 9.330826 10.422313 0.000000 6.388640 8.424028 5.456086 6.251042 6.382535 7.658170 7.773592 8.334128 3.975783 3.455977 5.870929 6.258249 4.655595 8.830939 8.620018 9.765850 3.447540 2.174022 10.150148 10.575760 2.188471 1.095367 7.571567 7.912422 6.770523 7.205326 5.431810 4.785838 8.725338 9.637567 8.442632 8.752490 10.337449 4.328766 2.513127 10.966198 11.654500 2.520659 0.000000 2.630664 3.190155 5.595627 6.746517 4.714759 7.011891 5.059591 6.232514 5.815380 7.183408 7.926846 4.086575 8.130849 4.717120 8.413589 6.899404 5.038735 7.794505 5.585739 6.632600 5.880055 7.248251 2.157513 1.103446 8.837589 4.422817 4.704058 9.159736 4.091580 8.687285 8.689324 9.190058 7.857826 3.967071 8.870732 5.715773 7.431554 5.658849 7.999483 0.000000 2.675091 3.166679 5.930233 7.280054 5.154358 7.809182 5.857577 7.170428 5.801250 7.111425 8.327135 4.109709 8.273662 5.628110 9.289527 8.034337 4.717566 7.465986 6.700890 7.843319 5.251200 6.670372 2.158356 1.103975 9.338834 4.446467 4.346842 9.247235 4.830645 9.713047 9.583997 9.932768 9.036827 3.667568 8.548724 6.841910 8.725105 4.779798 7.273472 1.778705 0.000000 3.332985 2.623815 6.708285 7.944246 5.636477 8.178929 5.935388 7.258572 6.932657 8.335189 9.171485 4.637230 9.348088 5.278745 9.630259 7.838172 6.078346 8.892451 6.077796 7.341999 6.832145 8.243246 2.149306 1.099341 10.107712 4.608964 5.171520 10.387097 4.373662 9.868864 10.047343 10.313369 8.872373 4.992860 9.987999 5.942354 8.077419 6.482254 8.932038 1.804027 1.800721 0.000000 C22H18O2 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 0 296.2341999999998 AuxInfo=1/0/N:15,24,22,21,20,19,18,16,17,14,13,11,12,6,23,10,8,4,9,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:42OO1C3C3C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s4;s1s5;s10s11;s7;s6;s8;s9;s10;s14;s16s19;s17;s18s21;s1s2;s23;s11;s12;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2852959 0.2255213 0.1303623 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= 16290 NPrTT= 83994 LenC2= 14264 LenP2D= 45337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.90D-05 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 269 269 269 269 269 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -997.947126625169 -998.063004987473 -0.115878362304 -998.098281641655 -0.035276654182 -997.610484971834 0.487796669821 -998.261508513956 -0.651023542122 -998.299840325762 -0.038331811806 -998.302996405355 -0.003156079593 -998.303104000246 -0.000107594892 -998.303166351476 -0.000062351230 -998.303173738087 -0.000007386611 -998.303102336656 0.000071401431 -998.303102584018 -0.000000247362 -998.303102757940 -0.000000173922 -998.303103119824 -0.000000361884 -998.303103160134 -0.000000040310 -998.303103162351 -0.000000002217 -998.303103162523 -0.000000000172 -998.303103162572 -0.000000000049 -998.303103162627 -0.000000000055 -998.303103163 19 9.932454728653e+02 -6.143454257576e+03 2.241471935571e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510961. IVT= 251482 IEndB= 251482 NGot= 2818572288 MDV= 2087688156 LenX= 2087688156 LenY= 2087611539 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= 38226 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271947. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 1.47D+03 2.22D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 2.56D+02 2.78D+00. 126 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.73D+00 8.61D-02. 126 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 5.98D-04 1.18D-03. 91 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 9.86D-08 1.91D-05. 14 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.34D-11 4.83D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 5.48D-15 5.71D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 612 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.821 -31.572 303.429 0.985 -3.063 118.178 887.692 -79.060 631.472 -5.274 -25.228 206.234 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3746.800S Tue Sep 5 16:00:12 2017 -18.80607 -18.76408 -10.03407 -9.95343 -9.92617 -9.92378 -9.92171 -9.92040 -9.91963 -9.91952 -9.91865 -9.91829 -9.91024 -9.90888 -9.90810 -9.90769 -9.90742 -9.90683 -9.90669 -9.90664 -9.90601 -9.90223 -9.90143 -9.89772 -1.00537 -0.93025 -0.80925 -0.78708 -0.75732 -0.74046 -0.72375 -0.69764 -0.69142 -0.67707 -0.65854 -0.65489 -0.65225 -0.60160 -0.58126 -0.56943 -0.55083 -0.53715 -0.52508 -0.50224 -0.49406 -0.47267 -0.46104 -0.45020 -0.44099 -0.43470 -0.42720 -0.41659 -0.41275 -0.40062 -0.39298 -0.39180 -0.38579 -0.38501 -0.37505 -0.37267 -0.36489 -0.36147 -0.35688 -0.35014 -0.34601 -0.34198 -0.33612 -0.33448 -0.32906 -0.31386 -0.30326 -0.30180 -0.29906 -0.28713 -0.28343 -0.27194 -0.25994 -0.25243 -0.23968 -0.23148 -0.22521 -0.20275 -0.17940 -0.09313 -0.06783 -0.04808 -0.03865 -0.02701 -0.01077 0.00685 0.05962 0.06478 0.08112 0.09224 0.10188 0.10476 0.10966 0.11147 0.11567 0.12030 0.12611 0.13185 0.13495 0.13865 0.13949 0.14462 0.14982 0.15652 0.16189 0.16791 0.16950 0.17373 0.17829 0.18122 0.18835 0.19800 0.20577 0.20838 0.21819 0.22446 0.22694 0.23145 0.23612 0.23819 0.24425 0.24615 0.25405 0.25956 0.26200 0.26735 0.27115 0.27659 0.27963 0.28905 0.29564 0.29700 0.30342 0.31241 0.31292 0.31960 0.32752 0.32921 0.33486 0.34380 0.34524 0.35239 0.35738 0.36281 0.36587 0.36773 0.37217 0.37675 0.37928 0.38162 0.38432 0.38920 0.39348 0.39548 0.40481 0.40655 0.41393 0.41469 0.41812 0.42805 0.43121 0.43498 0.43921 0.44483 0.45603 0.46434 0.47280 0.48233 0.48807 0.49736 0.50288 0.51100 0.51744 0.52850 0.54234 0.55383 0.55693 0.56181 0.57834 0.58068 0.59839 0.60540 0.61138 0.61625 0.63310 0.63866 0.64407 0.65185 0.66372 0.66890 0.68750 0.69445 0.70150 0.71247 0.72804 0.73557 0.74839 0.79156 0.80043 0.82550 0.83653 0.85897 0.86333 0.87454 0.89567 0.90676 0.91668 0.92779 0.94390 0.94618 0.96117 0.97410 0.97925 0.99146 0.99676 1.01813 1.01946 1.05270 1.05450 1.06061 1.07288 1.08253 1.09421 1.11619 1.12858 1.13524 1.15699 1.15995 1.17052 1.18126 1.20404 1.21799 1.22694 1.24824 1.26302 1.26764 1.27903 1.29704 1.32763 1.33734 1.39561 1.40382 1.43427 1.47362 1.49307 1.57302 1.67000 1.78093 22.26943 22.36382 22.43815 22.48324 22.53480 22.56951 22.57862 22.59015 22.60610 22.60792 22.62900 22.64588 22.65651 22.68816 22.69287 22.71242 22.75111 22.77596 22.78617 22.79108 22.80597 22.84165 41.51070 41.52976 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 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.266914 -0.260465 0.129659 0.326980 0.180340 -0.055333 0.184350 0.332951 0.117322 0.420520 -0.429577 -0.633161 -0.512851 -0.390314 -0.830681 -0.452895 -0.390087 -0.454099 -0.292207 -0.264590 -0.266240 -0.251788 0.304839 -0.748042 0.252176 0.284237 0.282923 0.235600 0.280323 0.237477 0.239284 0.240210 0.228132 0.314248 0.241459 0.233717 0.228961 0.228162 0.230052 0.253385 0.246271 0.245667 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C C C C C C C C C C C C C -0.266914 -0.260465 0.129659 0.326980 0.180340 -0.055333 0.184350 0.332951 0.117322 0.420520 -0.177402 -0.066001 -0.277251 -0.109991 -0.113710 -0.224763 -0.075839 -0.212640 -0.058490 -0.035629 -0.038078 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339.3344 354.8401 365.2461 402.7406 418.1871 440.4602 450.6941 453.9301 495.4176 513.4367 522.0575 536.2567 559.1885 571.5798 588.4201 591.7867 595.9600 629.4496 651.3222 656.1356 702.3996 724.2590 757.0754 766.4749 770.2170 785.3775 801.2144 813.2917 824.4524 844.3279 874.9626 888.2445 894.5613 901.0904 920.8948 965.9532 968.6358 983.4097 989.9204 995.2115 999.2045 1013.6917 1027.1550 1037.8915 1041.6718 1053.4386 1053.9721 1072.0131 1082.0333 1113.7956 1153.5383 1182.8973 1184.6632 1186.8780 1193.4407 1226.3147 1237.0495 1249.8273 1282.0282 1294.1465 1318.5929 1343.6519 1349.3983 1371.3375 1380.7922 1382.6228 1393.5360 1401.3214 1415.0610 1428.9729 1437.2118 1452.2679 1454.5581 1457.0997 1471.1702 1481.6146 1499.7998 1503.0286 1515.9254 1547.4827 1561.6037 1566.8162 1613.2370 1616.4585 1630.5390 1643.4267 2982.7748 3008.1898 3047.3625 3054.7767 3097.1757 3109.6387 3120.9509 3122.5418 3127.1437 3130.8828 3134.1174 3143.0644 3147.6070 3157.0441 3164.3227 3170.9841 3172.5856 3178.8030 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