Gaussian 09 GINC-KIMIK2030 CBGUSER 000026372 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.2166999999999 1 1 AuxInfo=1/0/N:11,12,19,21,20,13,14,16,17,15,18,5,6,8,9,7,10,3,4,1,2/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s1;s4;s4;s2;s1;s2;s5;s6;s7;s8;s9;s10;s13s14;s15s18;s16s17;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s18;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24878.inp" -scrdir="/scratch/" chk=000026372.chk nprocshared=4 mem=7GB #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 000026372 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 14 14 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 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 3 7 11 4 10 12 5 6 8 9 13 22 14 23 15 24 16 25 17 26 18 27 28 29 30 31 32 33 19 34 19 35 20 36 21 38 21 39 20 37 40 41 42 1.4409 1.2969 1.4907 1.4301 1.3581 1.472 1.3708 1.3709 1.3852 1.3851 1.395 1.0851 1.3948 1.0851 1.4813 1.1022 1.3949 1.0856 1.3948 1.0858 1.3392 1.0858 1.0949 1.0934 1.0921 1.0955 1.0956 1.097 1.3949 1.0862 1.3948 1.0862 1.3403 1.0824 1.3949 1.0862 1.3949 1.0861 1.446 1.0857 1.0861 1.0875 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 4 4 10 1 1 5 2 2 8 3 3 13 3 3 14 1 1 15 4 4 16 4 4 17 2 2 18 1 1 1 28 28 29 2 2 2 31 31 32 5 5 19 6 6 19 7 7 20 8 8 21 9 9 21 10 10 20 13 13 14 15 15 18 16 16 17 1 1 1 2 2 2 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 11 11 10 12 12 5 6 6 8 9 9 13 22 22 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 28 29 30 29 30 30 31 32 33 32 33 33 19 34 34 19 35 35 20 36 36 21 38 38 21 39 39 20 37 37 14 40 40 18 41 41 17 42 42 118.7077 116.5562 124.7317 124.0683 115.9361 119.9527 118.2175 118.2179 123.5646 119.3073 119.2917 121.4009 118.2221 124.6619 117.0358 118.2167 124.0368 117.7286 125.5371 119.7021 114.6064 119.2979 122.9107 117.7614 119.3041 122.7192 117.953 127.448 114.6516 117.856 109.9304 108.5969 110.0034 111.4958 106.6424 110.1632 110.3553 112.2373 112.4454 108.6651 108.8423 104.0402 119.9944 120.0483 119.9532 120.0024 120.0364 119.9604 117.9907 120.6202 121.3821 120.0012 120.0282 119.9691 119.9986 120.0316 119.9687 123.2093 121.2833 115.5074 119.9997 119.9991 120.0011 122.7044 120.4269 116.8685 119.9973 119.9954 120.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 11 3 3 11 11 3 3 3 7 7 7 10 10 12 12 4 4 12 12 4 4 4 10 10 10 1 1 6 6 1 1 5 5 2 2 9 9 2 2 8 8 3 3 22 22 3 3 23 23 1 1 24 24 4 4 25 25 4 4 26 26 2 2 27 27 5 5 34 34 6 6 35 35 7 7 36 36 8 8 38 38 9 9 39 39 10 10 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 3 7 7 7 7 11 11 11 11 11 11 4 4 4 4 10 10 10 10 12 12 12 12 12 12 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 20 5 6 5 6 15 24 15 24 28 29 30 28 29 30 8 9 8 9 18 27 18 27 31 32 33 31 32 33 13 22 13 22 14 23 14 23 16 25 16 25 17 26 17 26 19 34 19 34 19 35 19 35 20 36 20 36 21 38 21 38 21 39 21 39 20 37 20 37 14 40 14 40 13 40 13 40 18 41 18 41 17 42 17 42 16 42 16 42 15 41 15 41 30.0052 -149.998 -150.7279 29.2689 178.8927 3.664 -0.3094 -175.5381 34.308 -87.9177 151.4502 -146.4744 91.3 -29.3322 30.012 -150.0545 -147.598 32.3356 179.9819 2.4777 -2.4988 179.997 -96.2728 142.3636 25.461 86.0121 -35.3514 -152.254 179.994 3.3561 -0.0027 -176.6405 -179.9861 1.5925 0.0105 -178.4109 179.9367 1.9746 0.0046 -177.9575 -179.9347 1.8749 -0.0026 -178.193 -0.0105 -179.278 176.885 -2.3825 -0.0052 -179.6961 178.5169 -1.1739 -177.1296 1.9161 -1.6876 177.3582 -0.011 -179.5667 178.0556 -1.5001 0.0072 -179.614 178.2836 -1.3376 -179.9754 0.0425 -2.5411 177.4769 0.0155 -179.8992 179.2837 -0.6311 -0.0075 179.9072 179.6836 -0.4017 179.6818 -0.4649 0.6437 -179.503 0.0156 -179.9837 179.5715 -0.4278 -0.0137 179.9856 179.6077 -0.393 179.9946 0.1364 -0.0224 -179.8806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 252 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= 14196 NPrTT= 72135 LenC2= 10702 LenP2D= 33446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.45D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00233 0.01092 0.01224 0.01328 0.01402 0.01467 0.01532 0.01933 0.01990 0.02072 0.02110 0.02155 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02161 0.02185 0.02196 0.02212 0.02222 0.02228 0.02243 0.02260 0.02295 0.02356 0.02362 0.02457 0.02599 0.02789 0.02896 0.03273 0.07199 0.07299 0.07419 0.07570 0.13776 0.15893 0.15944 0.15984 0.15989 0.15993 0.15994 0.15996 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16006 0.16016 0.16027 0.16083 0.16131 0.16334 0.16514 0.21674 0.21915 0.21991 0.22000 0.22007 0.22030 0.22068 0.22414 0.22488 0.23459 0.23672 0.24454 0.24642 0.24997 0.25288 0.26632 0.32254 0.33536 0.33898 0.34034 0.34156 0.34219 0.34272 0.34429 0.34731 0.35104 0.35121 0.35253 0.35258 0.35262 0.35267 0.35269 0.35284 0.35303 0.35322 0.35340 0.35387 0.35450 0.35562 0.35987 0.37755 0.38846 0.41679 0.42344 0.42528 0.42603 0.43187 0.44000 0.46419 0.46485 0.46513 0.46901 0.47777 0.48549 0.50903 0.52823 0.53150 0.57158 0.57633 0.66239 RFO step: Lambda=-6.80660371D-08. 1 2 3 0.00126450 0.00000176 0.00000000 0.00000166 0.00000009 0.00000009 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.74369 2.56885 2.80652 2.74318 2.56917 2.80630 2.67879 2.67723 2.67886 2.67735 2.66679 2.07032 2.66570 2.06946 2.66007 2.07071 2.66660 2.07032 2.66574 2.06947 2.66010 2.07064 2.07452 2.08721 2.08694 2.08738 2.08657 2.07462 2.67196 2.06858 2.67284 2.06840 2.66894 2.07031 2.67198 2.06860 2.67269 2.06841 2.66888 2.07019 2.06803 2.08262 2.06802 2.10460 2.07906 2.09946 2.10456 2.07878 2.09982 2.09169 2.09012 2.10137 2.09189 2.09029 2.10100 2.08653 2.10102 2.09476 2.08591 2.10481 2.09194 2.20024 2.00604 2.07653 2.08666 2.10160 2.09405 2.08614 2.10507 2.09144 2.20108 2.00594 2.07577 1.90806 1.93604 1.91837 1.90928 1.88741 1.90401 1.93682 1.91804 1.90782 1.90370 1.90955 1.88719 2.10054 2.08604 2.09637 2.10181 2.08535 2.09596 2.10998 2.10179 2.07138 2.10073 2.08597 2.09626 2.10182 2.08521 2.09609 2.10940 2.10219 2.07154 2.09011 2.09654 2.09651 2.18156 2.05072 2.05091 2.08992 2.09656 2.09668 0.74429 -2.39784 -2.38468 0.75637 -3.09758 0.07391 0.03124 -3.08045 0.08285 -2.02409 2.15197 -3.04617 1.13009 -0.97705 0.73973 -2.40224 -2.39433 0.74688 -3.10418 0.06820 0.02979 -3.08101 -1.99420 2.18194 0.11342 1.15490 -0.95214 -3.02066 -3.12684 0.05963 0.01529 -3.08141 3.13444 0.02794 -0.00770 -3.11420 -3.12575 0.06114 0.01622 -3.08008 3.13332 0.02686 -0.00865 -3.11511 -0.01235 -3.13085 3.08452 -0.03398 -0.00290 -3.13229 3.10386 -0.02553 -3.11755 0.01479 -0.00695 3.12540 -0.01251 -3.13098 3.08399 -0.03448 -0.00270 -3.13227 3.10404 -0.02553 -3.11894 0.01199 -0.00925 3.12168 0.00188 -3.13236 3.12024 -0.01400 0.00582 3.14006 3.13513 -0.01381 3.13180 -0.00977 -0.00071 3.14091 0.00130 -3.13248 3.11963 -0.01415 0.00638 3.14016 3.13588 -0.01353 3.13110 -0.01052 -0.00001 3.14156 -0.00003 0.00006 -0.00002 0.00005 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00006 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00007 -0.00001 -0.00011 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00004 -0.00001 0.00004 0.00001 -0.00002 -0.00001 -0.00005 -0.00001 0.00006 -0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00009 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00004 -0.00002 0.00005 -0.00001 0.00006 -0.00005 0.00000 0.00003 -0.00004 -0.00004 0.00009 -0.00006 0.00001 -0.00007 0.00005 0.00002 -0.00005 0.00003 0.00001 -0.00007 0.00006 0.00003 -0.00004 0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00013 0.00006 0.00005 0.00005 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00013 -0.00013 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00006 -0.00003 0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00008 -0.00002 0.00000 0.00002 0.00009 0.00007 -0.00016 -0.00019 0.00007 0.00004 0.00032 0.00029 0.00084 0.00084 0.00087 0.00058 0.00059 0.00062 -0.00011 -0.00008 -0.00004 -0.00002 0.00054 0.00052 0.00048 0.00045 -0.00126 -0.00128 -0.00131 -0.00120 -0.00121 -0.00124 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00004 0.00000 0.00001 0.00006 0.00017 0.00004 0.00015 -0.00005 0.00007 -0.00002 0.00009 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00025 0.00022 0.00028 0.00025 -0.00003 -0.00003 -0.00013 -0.00014 -0.00001 -0.00002 -0.00012 -0.00013 0.00028 0.00037 0.00031 0.00040 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00006 0.00004 0.00009 0.00007 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 0.00003 0.00002 0.00005 -0.00006 -0.00004 -0.00007 0.00007 -0.00006 0.00003 -0.00003 0.00004 0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00007 -0.00002 0.00001 0.00001 0.00003 0.00000 -0.00006 0.00001 0.00004 0.00000 -0.00001 -0.00002 0.00005 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00006 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00010 0.00008 0.00001 0.00003 -0.00004 0.00005 -0.00004 -0.00002 -0.00007 0.00003 0.00004 0.00002 0.00007 -0.00010 0.00001 0.00004 -0.00004 0.00009 -0.00002 -0.00008 0.00000 -0.00001 0.00002 -0.00003 0.00005 -0.00002 0.00000 -0.00002 0.00003 -0.00008 0.00013 0.00002 0.00001 -0.00004 -0.00005 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00008 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00005 -0.00001 0.00006 -0.00003 0.00003 0.00000 0.00000 0.00003 -0.00003 0.00008 -0.00001 -0.00006 -0.00001 0.00001 0.00000 -0.00006 0.00009 -0.00003 0.00003 0.00001 -0.00004 -0.00085 -0.00102 -0.00126 -0.00144 -0.00078 -0.00047 -0.00036 -0.00005 0.00271 0.00266 0.00263 0.00229 0.00225 0.00221 -0.00010 0.00006 0.00042 0.00058 0.00020 0.00008 -0.00032 -0.00044 -0.00227 -0.00230 -0.00222 -0.00175 -0.00179 -0.00171 -0.00004 0.00000 0.00014 0.00018 0.00008 -0.00009 -0.00010 -0.00027 0.00007 -0.00007 -0.00010 -0.00023 -0.00005 -0.00012 0.00011 0.00004 -0.00005 -0.00002 -0.00009 -0.00006 -0.00003 -0.00005 0.00014 0.00012 -0.00017 -0.00023 -0.00050 -0.00055 0.00001 -0.00001 0.00015 0.00013 -0.00005 -0.00002 0.00003 0.00005 0.00021 0.00027 0.00033 0.00040 -0.00007 0.00003 -0.00010 0.00000 0.00011 0.00001 0.00014 0.00004 0.00014 0.00000 0.00020 0.00005 0.00005 -0.00002 0.00008 0.00000 -0.00003 0.00004 -0.00006 0.00002 -0.00019 -0.00004 -0.00025 -0.00011 -0.00018 0.00014 -0.00007 -0.00008 -0.00003 0.00006 0.00002 -0.00001 0.00001 -0.00002 -0.00004 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00005 -0.00005 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00012 0.00013 -0.00001 0.00010 -0.00009 0.00006 -0.00001 -0.00005 -0.00010 0.00012 -0.00002 0.00004 0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00010 -0.00009 -0.00002 0.00003 -0.00005 0.00002 0.00000 0.00004 -0.00004 0.00002 0.00000 -0.00001 -0.00006 0.00011 0.00002 0.00001 -0.00002 -0.00006 -0.00012 0.00008 0.00008 0.00006 0.00002 -0.00011 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00006 0.00012 -0.00006 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00005 0.00003 -0.00001 0.00001 0.00000 -0.00006 0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00075 -0.00096 -0.00143 -0.00163 -0.00071 -0.00043 -0.00004 0.00024 0.00354 0.00350 0.00350 0.00288 0.00284 0.00283 -0.00020 -0.00002 0.00037 0.00056 0.00074 0.00059 0.00016 0.00001 -0.00353 -0.00358 -0.00353 -0.00295 -0.00300 -0.00296 -0.00007 -0.00002 0.00013 0.00019 0.00010 -0.00005 -0.00010 -0.00025 0.00013 0.00010 -0.00006 -0.00009 -0.00009 -0.00006 0.00009 0.00013 -0.00005 -0.00003 -0.00010 -0.00008 -0.00002 -0.00004 0.00014 0.00011 0.00008 -0.00001 -0.00021 -0.00030 -0.00001 -0.00004 0.00002 -0.00001 -0.00005 -0.00004 -0.00009 -0.00007 0.00049 0.00064 0.00064 0.00079 -0.00006 0.00001 -0.00009 -0.00001 0.00010 0.00002 0.00012 0.00005 0.00021 0.00004 0.00029 0.00013 0.00005 -0.00003 0.00007 0.00000 -0.00001 0.00006 -0.00003 0.00004 -0.00016 0.00000 -0.00031 -0.00014 2.74351 2.56899 2.80645 2.74310 2.56914 2.80636 2.67880 2.67722 2.67886 2.67733 2.66674 2.07032 2.66567 2.06945 2.66004 2.07070 2.66658 2.07032 2.66572 2.06946 2.66010 2.07062 2.07456 2.08722 2.08689 2.08733 2.08660 2.07460 2.67196 2.06857 2.67282 2.06840 2.66897 2.07028 2.67196 2.06859 2.67269 2.06840 2.66887 2.07018 2.06802 2.08259 2.06801 2.10459 2.07894 2.09959 2.10455 2.07888 2.09973 2.09175 2.09012 2.10132 2.09179 2.09041 2.10098 2.08657 2.10103 2.09471 2.08594 2.10479 2.09193 2.20034 2.00595 2.07651 2.08668 2.10155 2.09407 2.08614 2.10511 2.09140 2.20110 2.00594 2.07576 1.90800 1.93615 1.91839 1.90928 1.88739 1.90395 1.93670 1.91812 1.90790 1.90377 1.90957 1.88708 2.10053 2.08605 2.09637 2.10182 2.08537 2.09594 2.10992 2.10191 2.07132 2.10071 2.08598 2.09627 2.10183 2.08522 2.09608 2.10943 2.10215 2.07157 2.09009 2.09655 2.09652 2.18149 2.05073 2.05097 2.08992 2.09657 2.09666 0.74354 -2.39880 -2.38611 0.75474 -3.09830 0.07347 0.03121 -3.08021 0.08639 -2.02058 2.15547 -3.04329 1.13292 -0.97422 0.73952 -2.40226 -2.39396 0.74744 -3.10344 0.06880 0.02995 -3.08101 -1.99773 2.17836 0.10988 1.15195 -0.95514 -3.02362 -3.12691 0.05962 0.01543 -3.08123 3.13454 0.02789 -0.00780 -3.11445 -3.12562 0.06123 0.01617 -3.08016 3.13322 0.02680 -0.00856 -3.11498 -0.01241 -3.13087 3.08441 -0.03405 -0.00292 -3.13233 3.10400 -0.02541 -3.11747 0.01478 -0.00716 3.12510 -0.01252 -3.13102 3.08400 -0.03450 -0.00275 -3.13231 3.10395 -0.02561 -3.11845 0.01263 -0.00861 3.12247 0.00182 -3.13234 3.12015 -0.01401 0.00591 3.14008 3.13525 -0.01377 3.13200 -0.00973 -0.00041 3.14104 0.00134 -3.13251 3.11971 -0.01415 0.00637 3.14022 3.13585 -0.01348 3.13094 -0.01051 -0.00032 3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000012 0.006903 0.001265 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.548008e-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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 3 7 11 4 10 12 5 6 8 9 13 22 14 23 15 24 16 25 17 26 18 27 28 29 30 31 32 33 19 34 19 35 20 36 21 38 21 39 20 37 40 41 42 1.4519 1.3594 1.4851 1.4516 1.3595 1.485 1.4176 1.4167 1.4176 1.4168 1.4112 1.0956 1.4106 1.0951 1.4076 1.0958 1.4111 1.0956 1.4107 1.0951 1.4077 1.0957 1.0978 1.1045 1.1044 1.1046 1.1042 1.0978 1.4139 1.0946 1.4144 1.0946 1.4123 1.0956 1.414 1.0947 1.4143 1.0946 1.4123 1.0955 1.0944 1.1021 1.0943 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 3 3 7 4 4 10 1 1 5 2 2 8 3 3 13 3 3 14 1 1 15 4 4 16 4 4 17 2 2 18 1 1 1 28 28 29 2 2 2 31 31 32 5 5 19 6 6 19 7 7 20 8 8 21 9 9 21 10 10 20 13 13 14 15 15 18 16 16 17 1 1 1 2 2 2 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 11 11 10 12 12 5 6 6 8 9 9 13 22 22 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 28 29 30 29 30 30 31 32 33 32 33 33 19 34 34 19 35 35 20 36 36 21 38 38 21 39 39 20 37 37 14 40 40 18 41 41 17 42 42 120.5848 119.1212 120.29 120.5824 119.1054 120.3108 119.8451 119.7552 120.3998 119.8565 119.7649 120.3786 119.5496 120.3797 120.0207 119.5138 120.5966 119.8591 126.0647 114.9374 118.9765 119.5565 120.4126 119.98 119.5269 120.6117 119.8308 126.1126 114.9317 118.9329 109.3236 110.927 109.9144 109.3934 108.1404 109.0917 110.9717 109.8958 109.3101 109.0742 109.4094 108.1282 120.352 119.5213 120.1134 120.4251 119.4817 120.0896 120.893 120.4236 118.6813 120.3628 119.5172 120.1067 120.4254 119.4737 120.0973 120.8599 120.4469 118.6904 119.7542 120.1231 120.1214 124.9939 117.4975 117.5086 119.7435 120.1241 120.1309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 11 11 3 3 11 11 3 3 3 7 7 7 10 10 12 12 4 4 12 12 4 4 4 10 10 10 1 1 6 6 1 1 5 5 2 2 9 9 2 2 8 8 3 3 22 22 3 3 23 23 1 1 24 24 4 4 25 25 4 4 26 26 2 2 27 27 5 5 34 34 6 6 35 35 7 7 36 36 8 8 38 38 9 9 39 39 10 10 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 3 3 7 7 7 7 11 11 11 11 11 11 4 4 4 4 10 10 10 10 12 12 12 12 12 12 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 5 6 5 6 15 24 15 24 28 29 30 28 29 30 8 9 8 9 18 27 18 27 31 32 33 31 32 33 13 22 13 22 14 23 14 23 16 25 16 25 17 26 17 26 19 34 19 34 19 35 19 35 20 36 20 36 21 38 21 38 21 39 21 39 20 37 20 37 14 40 14 40 13 40 13 40 18 41 18 41 17 42 17 42 16 42 16 42 15 41 15 42.6447 -137.3863 -136.6324 43.3366 -177.4784 4.2345 1.7902 -176.497 4.7468 -115.9716 123.2987 -174.5324 64.7492 -55.9806 42.3832 -137.6384 -137.1852 42.7932 -177.8564 3.9078 1.7068 -176.5291 -114.2595 125.016 6.4983 66.1709 -54.5536 -173.0713 -179.155 3.4168 0.8762 -176.552 179.5902 1.6007 -0.441 -178.4304 -179.0922 3.5029 0.9295 -176.4753 179.526 1.5389 -0.4957 -178.4828 -0.7078 -179.3844 176.7299 -1.9468 -0.1664 -179.4671 177.8381 -1.4626 -178.6226 0.8476 -0.398 179.0722 -0.7168 -179.3921 176.6995 -1.9758 -0.1546 -179.466 177.8484 -1.463 -178.7019 0.6871 -0.5299 178.8592 0.1079 -179.4709 178.7767 -0.8021 0.3333 179.9121 179.6298 -0.7914 179.4388 -0.5596 -0.0404 179.9611 0.0742 -179.4782 178.7417 -0.8107 0.3655 179.9179 179.6727 -0.775 179.3991 -0.6025 -0.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.2166999999999 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0.96349 0.72438 0.03147 0.11438 0.18773 1.17429 0.81405 0.75194 0.51689 0.93851 0.89609 0.82214 0.16852 0.08718 0.20524 1.17429 0.81406 0.75106 0.53136 0.91198 0.92803 0.81675 0.02925 0.19071 0.21625 1.17434 0.81407 0.77121 0.39924 0.88495 0.97367 0.76421 0.01836 0.12367 0.19538 1.17422 0.81432 0.73786 0.73131 0.98550 0.73873 0.97990 0.21370 0.07066 0.20677 1.17418 0.81434 0.73300 0.72966 0.98182 0.76348 0.97027 0.23342 0.07682 0.21881 1.17439 0.81407 0.75790 0.53726 0.90051 0.91777 0.80224 -0.01296 0.15992 0.18305 1.17439 0.81407 0.75817 0.53343 0.92689 0.89321 0.80110 0.12588 0.01553 0.18478 1.17429 0.81409 0.74816 0.51416 0.89678 0.93604 0.81991 0.03178 0.08739 0.25182 1.17439 0.81408 0.75754 0.52915 0.90646 0.91877 0.79636 -0.02345 0.16130 0.19316 1.17438 0.81408 0.75775 0.52751 0.93070 0.89614 0.79540 0.11883 0.01772 0.19109 1.17423 0.81407 0.74499 0.49697 0.90970 0.93645 0.82923 0.02204 0.08212 0.25878 1.17439 0.81410 0.75958 0.52866 0.92830 0.90271 0.79156 0.10974 0.07821 0.14405 1.17446 0.81389 0.77025 0.50401 0.94520 0.94935 0.70447 -0.02706 0.05682 0.21881 1.17438 0.81412 0.75849 0.52538 0.93289 0.90176 0.78953 0.10975 0.06860 0.15938 0.51760 0.22547 0.51791 0.21389 0.50920 0.23344 0.51892 0.23297 0.51857 0.21749 0.51899 0.22757 0.50873 0.21134 0.51014 0.21964 0.51340 0.22944 0.51142 0.22660 0.51300 0.23414 0.50928 0.21330 0.51705 0.22681 0.51676 0.22578 0.51801 0.23338 0.51848 0.23986 0.51770 0.23216 0.51743 0.22997 0.51630 0.22247 0.51907 0.25457 0.51717 0.22705 2.9668 -2.7487 -0.1050 4.0458 -1.6184 -92.9907 -125.8364 -0.5435 -4.5271 0.6388 71.8634 -19.5088 -52.3546 -0.5435 -4.5271 0.6388 74.6129 -4.2530 0.0671 11.5171 26.2845 -7.4234 6.6028 2.4950 -0.0274 39.4996 -11948.2155 -1261.7381 -289.9223 40.4299 -558.5274 -6.9509 0.8655 -0.1371 1.6782 -2504.0261 -3066.3517 -271.0110 2.4475 81.5424 -0.3141 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:11,12,19,21,20,13,14,16,17,15,18,5,6,8,9,7,10,3,4,1,2/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s1;s4;s4;s2;s1;s2;s5;s6;s7;s8;s9;s10;s13s14;s15s18;s16s17;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s18;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.418315 0.000000 1.451897 8.620848 0.000000 8.620056 1.451627 9.733865 0.000000 2.483134 8.860294 1.417553 9.854529 0.000000 2.481297 9.742359 1.416731 10.876009 2.459491 0.000000 1.359378 6.182383 2.442208 7.326920 2.980169 3.619998 0.000000 8.858625 2.483075 9.853588 1.417591 9.928549 10.942792 7.530758 0.000000 9.742301 2.481236 10.876719 1.416790 10.944394 12.066048 8.469438 2.459315 0.000000 6.181752 1.359547 7.327284 2.442087 7.532672 8.468649 4.902783 2.978710 3.621245 0.000000 1.485145 7.764844 2.532272 9.089025 3.716106 3.025942 2.467815 9.484102 10.149014 6.668585 0.000000 7.766402 1.485029 9.091084 2.531734 9.485675 10.151290 6.670864 3.718603 3.022107 2.468114 7.832702 0.000000 3.772010 10.158932 2.444199 11.086526 1.411204 2.830502 4.345021 11.070495 12.184757 8.816902 4.891823 10.846847 0.000000 3.769852 10.934691 2.442545 12.001442 2.828997 1.410627 4.804845 11.987351 13.198278 9.626772 4.390572 11.431595 2.446379 0.000000 2.466243 4.967093 3.776892 6.217065 4.339357 4.868445 1.407648 6.580439 7.323766 3.776760 2.940926 5.318274 5.725339 6.134474 0.000000 10.156536 3.771831 11.084723 2.444231 11.069481 12.182379 8.814227 1.411103 2.830224 4.343690 10.844697 4.893651 12.147389 13.168166 7.928502 0.000000 10.933880 3.769847 12.001294 2.442780 11.987967 13.197511 9.626618 2.828920 1.410650 4.805618 11.428979 4.388080 13.169596 14.276227 8.553785 2.446189 0.000000 4.966504 2.466933 6.217315 3.777165 6.581202 7.323591 3.777025 4.339917 4.868716 1.407664 5.315956 2.942456 7.929922 8.554237 2.505429 5.725489 6.134582 0.000000 4.276728 11.126986 2.824858 12.101516 2.450975 2.451771 5.101317 12.049394 13.257147 9.786196 5.168456 11.751228 1.413941 1.414404 6.498687 13.155374 14.267574 8.824944 0.000000 3.733897 3.734073 4.887548 4.886881 5.202151 6.035620 2.453098 5.200030 6.036177 2.452684 4.351900 4.353404 6.535048 7.214269 1.412342 6.532503 7.214075 1.412312 7.433201 0.000000 11.125098 4.276756 12.100177 2.825163 12.048725 13.255259 9.784473 2.451029 2.451730 5.101072 11.748679 5.168466 13.155599 14.266507 8.823796 1.413951 1.414328 6.498790 14.224055 7.431666 0.000000 2.713195 8.201458 2.186442 9.149352 1.095565 3.452568 2.789249 9.273870 10.171119 6.888993 3.989036 8.876729 2.176877 3.923629 3.995247 10.384673 11.193210 6.023352 3.442220 4.679586 11.293913 0.000000 2.713549 9.793948 2.187638 10.984416 3.454214 1.095108 3.893488 11.078122 12.193040 8.579133 2.798438 10.083361 3.925238 2.174243 4.948848 12.359329 13.364068 7.370105 3.441613 6.184989 13.445035 4.361910 0.000000 2.074779 6.319028 2.574244 7.304636 2.676317 3.795827 1.095772 7.343201 8.479115 4.974364 3.432597 7.028947 3.924444 4.756902 2.162563 8.538697 9.531000 4.087688 4.813344 2.675677 9.561632 2.374980 4.273869 0.000000 8.200332 2.713921 9.148951 2.186830 9.274535 10.169960 6.887134 1.095567 3.452666 2.787569 8.876691 3.994056 10.386403 11.193123 6.023474 2.176351 3.923525 3.997078 11.295250 4.677441 3.441959 8.702525 10.283265 6.658109 0.000000 9.795384 2.713901 10.986674 2.187860 11.081312 12.194532 8.581844 3.454227 1.095117 3.896164 10.081566 2.791486 12.363194 13.366254 7.371448 3.924976 2.173968 4.949612 13.448311 6.187330 3.441380 10.286139 12.303221 8.699562 4.362380 0.000000 6.317530 2.074833 7.304277 2.573893 7.345614 8.476796 4.973232 2.671135 3.798920 1.095734 7.026019 3.432716 8.541954 9.529919 4.086284 3.920237 4.758891 2.162072 9.563087 2.674247 4.812363 6.661513 8.694576 4.801075 2.366245 4.279744 0.000000 2.118913 8.858248 2.567290 10.181383 3.779639 2.644479 3.360551 10.567564 11.232471 7.757621 1.097790 8.905756 4.730190 3.884039 4.011771 11.921257 12.512780 6.409073 4.777008 5.418355 12.831954 4.257420 2.337416 4.192907 9.946484 11.147793 8.089842 0.000000 2.144151 7.556681 3.241556 8.898421 4.530080 3.505372 2.826603 9.260553 10.005151 6.529047 1.104505 7.542821 5.680313 4.905282 3.005858 10.640965 11.291963 5.168138 5.839155 4.346975 11.583994 4.841154 2.985342 3.810208 8.606502 9.968997 6.964437 1.797307 0.000000 2.131334 7.402746 3.275203 8.765375 4.208439 3.975182 2.753018 9.312409 9.715642 6.389812 1.104362 7.356364 5.457621 5.277245 2.855637 10.680893 11.033809 5.016431 5.908026 4.216662 11.475487 4.235346 3.851918 3.783314 8.818635 9.541873 6.842035 1.783168 1.799299 0.000000 7.581648 2.144673 8.922356 3.230677 9.280564 10.030963 6.553701 4.524632 3.482720 2.837298 7.567483 1.104594 10.660656 11.316811 5.193297 5.669713 4.882124 3.026678 11.606085 4.368833 5.821413 8.622890 9.996334 6.987842 4.844068 2.956196 3.817703 8.608515 7.386802 6.956090 0.000000 7.383872 2.130849 8.748189 3.284321 9.295071 9.699568 6.372614 4.224481 3.981327 2.743905 7.334847 1.104166 10.665038 11.018773 4.998655 5.475767 5.288103 2.839364 11.460455 4.200192 5.924208 8.799301 9.525652 6.827246 4.253085 3.850714 3.776768 8.398188 6.912282 6.931959 1.799016 0.000000 8.857402 2.118678 10.181272 2.567986 10.569330 11.230577 7.757620 3.777827 2.649674 3.359701 8.903129 1.097840 11.923498 12.511619 6.409145 4.729625 3.888791 4.011293 12.832681 5.417743 4.779369 9.948756 11.143671 8.090549 4.253783 2.346009 4.192386 9.972059 8.578436 8.419801 1.797597 1.782911 0.000000 4.651112 10.524421 3.434824 11.361493 2.170738 3.925044 5.041676 11.317009 12.407616 9.187967 5.821917 11.297113 1.094645 3.439772 6.371153 12.316301 13.324831 8.413453 2.179573 7.032954 13.285195 2.498924 5.019858 4.485055 10.679119 12.600834 8.818692 5.705889 6.653074 6.278312 11.089324 11.210493 12.357401 0.000000 4.648284 11.818951 3.432942 12.900088 3.923539 2.169714 5.731943 12.859489 14.123447 10.526993 5.067355 12.274547 3.439521 1.094553 7.012302 14.045802 15.207820 9.432833 2.179659 8.122087 15.176220 5.018147 2.494645 5.734258 12.028746 14.300414 10.455597 4.437252 5.450362 6.005220 12.187880 11.797989 13.345882 4.346513 0.000000 2.767028 5.156110 4.207205 6.521947 4.967579 5.150820 2.177979 7.044418 7.549521 4.153127 2.644694 5.194983 6.360032 6.502932 1.095561 8.432859 8.857722 2.755059 7.022521 2.163373 9.252303 4.712202 5.049091 3.136681 6.552981 7.473059 4.698644 3.729180 2.548347 2.335474 4.974891 4.753808 6.272734 7.078882 7.305508 0.000000 5.155184 2.768387 6.521587 4.208417 7.042885 7.550070 4.153307 4.971277 5.150055 2.178191 5.192212 2.647285 8.432009 8.858438 2.755180 6.363081 6.502673 1.095498 9.252353 2.163395 7.024008 6.549243 7.473772 4.699839 4.718810 5.046852 3.136416 6.272171 4.948400 4.772101 2.573014 2.316911 3.729595 8.991787 9.689844 2.550660 0.000000 10.521323 4.650928 11.358892 3.434827 11.315167 12.404456 9.184210 2.170614 3.924775 5.039767 11.295126 5.824827 12.315531 13.322667 8.411616 1.094658 3.439576 6.371311 13.284276 7.029553 2.179521 10.676511 12.596187 8.813537 2.498095 5.019607 4.478963 12.353801 11.072151 11.226172 6.645213 6.298696 5.704227 12.462752 14.171274 8.993155 7.082954 0.000000 11.818402 4.648165 12.900223 3.433080 12.860385 14.122964 10.527350 3.923465 2.169652 5.733096 12.271588 5.063393 14.047478 15.208069 9.432446 3.439434 1.094555 7.012232 15.177510 8.122369 2.179676 12.029175 14.298531 10.457691 5.018041 2.494073 5.737538 13.347896 12.161697 11.812106 5.422976 6.013806 4.443297 14.173689 16.155369 9.688423 7.304074 4.346443 0.000000 5.371082 12.136436 3.919210 13.068751 3.441887 3.442344 6.171631 12.967055 14.224091 10.787985 6.233792 12.801380 2.179437 2.179836 7.573836 14.029969 15.197056 9.868021 1.094354 8.467853 15.110067 4.344955 4.343461 5.820285 12.202732 14.438515 10.513124 5.778008 6.893402 6.967857 12.662686 12.525178 13.878918 2.512385 2.512379 8.115071 10.324319 14.113476 16.107487 0.000000 4.013216 4.012922 4.911840 4.910400 4.987224 6.101449 2.653957 4.981955 6.102835 2.653478 4.933793 4.934688 6.215370 7.138291 2.155594 6.209829 7.138405 2.155691 7.191554 1.102074 7.188651 4.398525 6.394778 2.402626 4.391053 6.399312 2.400992 5.937093 5.020980 4.925248 5.039668 4.910759 5.936014 6.597335 8.080905 3.121909 3.121984 6.589655 8.082367 8.167838 0.000000 12.134085 5.371103 13.066843 3.919508 12.965714 14.221673 10.785745 3.441896 3.442369 6.171273 12.798553 6.233897 14.029495 15.195420 9.866517 2.179451 2.179863 7.573803 15.109439 8.465993 1.094348 12.200698 14.434773 10.511006 4.344514 4.343239 5.819091 13.877798 12.640989 12.539479 6.874535 6.985241 5.780651 14.113643 16.105642 10.324049 8.116537 2.512304 2.512584 15.966446 8.164464 0.000000 0.8806128 0.0736667 0.0697499 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= 237 237 237 237 237 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 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= 14196 NPrTT= 72135 LenC2= 10625 LenP2D= 33072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.45D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 235 235 235 235 235 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -844.374682486117 -844.479293371385 -0.104610885268 -844.539058603419 -0.059765232034 -843.766797178722 0.772261424697 -844.644410369075 -0.877613190353 -844.694863116742 -0.050452747667 -844.709394568338 -0.014531451596 -844.712016002896 -0.002621434558 -844.712254494907 -0.000238492011 -844.712267242076 -0.000012747169 -844.712445836819 -0.000178594743 -844.712445412430 0.000000424389 -844.712446198537 -0.000000786107 -844.712446255021 -0.000000056484 -844.712446467804 -0.000000212783 -844.712446474664 -0.000000006861 -844.712446474729 -0.000000000065 -844.712446474724 0.000000000005 -844.712446475 18 8.416155586313e+02 -4.751988519675e+03 1.661339618929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16722552e+00 -1.08142718e+00 -4.12988070e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 7 7 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 1 1 1 0.045422292 -0.018688997 0.002649222 -0.001886320 -0.016149455 -0.007274820 -0.030125200 -0.027217745 -0.000228899 0.025735022 -0.007835538 0.001023367 0.004704796 0.033233912 0.017136108 0.029692665 -0.007728548 -0.014981759 -0.094542271 -0.012907595 -0.004400666 0.001476880 0.021403179 -0.010166121 -0.017773064 -0.010305078 0.010625218 -0.042538396 0.033310231 0.001360689 -0.008030931 0.006246300 0.003923062 0.001164476 -0.010163409 -0.000557257 -0.000915442 0.010619878 0.004196428 0.010651053 -0.002469817 -0.005168461 0.087056443 0.006596960 0.002163284 0.001368180 0.009038356 -0.003308591 -0.007836920 -0.003067938 0.003301729 0.062421027 -0.021071744 -0.000774854 0.012179857 0.008808447 -0.000879507 -0.072054381 0.009691581 0.000127218 -0.012840715 0.008511854 0.000190987 -0.005970113 -0.002512315 0.002604873 -0.003405998 -0.005055654 -0.001322834 0.004734954 -0.006162153 -0.000034625 0.006284392 -0.001111653 -0.002735156 0.002806066 -0.004965734 0.001782603 -0.001509578 0.007163743 0.000689081 0.004055836 0.001525225 -0.001260734 0.001427891 -0.005661715 -0.004678569 -0.005329142 -0.002207054 0.000259302 0.000192420 -0.004587622 0.005265809 0.007345442 0.001652041 -0.000919870 -0.004239669 0.005790276 0.001272486 -0.000451886 0.004725059 0.002941040 0.004412488 -0.001781486 -0.002710722 0.000160955 -0.007698096 -0.000091955 -0.000564647 -0.007084638 0.000169902 0.000450086 0.004923621 -0.002899885 -0.004435861 -0.002359418 0.002633861 0.004633954 0.003319328 0.000206903 0.000970363 0.008981768 0.000124166 -0.004897006 0.003251644 -0.000252054 0.094542271 0.017856403 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -844.744074075257 -844.744121641508 -0.000047566251 -844.744147268296 -0.000025626789 -844.744142948615 0.000004319681 -844.744148266445 -0.000005317830 -844.744148172697 0.000000093748 -844.744148327370 -0.000000154672 -844.744148348285 -0.000000020915 -844.744148349027 -0.000000000742 -844.744148349149 -0.000000000122 -844.744148349088 0.000000000061 -844.744148349 11 8.402781771404e+02 -4.709859469595e+03 1.641206986751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.187102 -14.187028 -10.082229 -10.082194 -10.063086 -10.063085 -10.052185 -10.049972 -10.049958 -10.030968 -10.030928 -10.017511 -10.017454 -10.016492 -10.016442 -10.010388 -10.010338 -10.009922 -10.009870 -10.006547 -10.006472 -1.021426 -1.021280 -0.886564 -0.883703 -0.866825 -0.826550 -0.795846 -0.795542 -0.791506 -0.781944 -0.776722 -0.753389 -0.710680 -0.678487 -0.656952 -0.654468 -0.639661 -0.636164 -0.623991 -0.606443 -0.594619 -0.582697 -0.560580 -0.542574 -0.542449 -0.536321 -0.536101 -0.513981 -0.508556 -0.500704 -0.500046 -0.494361 -0.491309 -0.484964 -0.483289 -0.473962 -0.473582 -0.464979 -0.447725 -0.446799 -0.442354 -0.432017 -0.420698 -0.419228 -0.418558 -0.410765 -0.406889 -0.383190 -0.344719 -0.332852 -0.332801 -0.326699 -0.295333 -0.224951 -0.151076 -0.144178 -0.144094 -0.138696 -0.124499 -0.090867 -0.040252 -0.038252 -0.031187 -0.024321 -0.016348 -0.015497 -0.011526 -0.007546 -0.004739 -0.003431 0.020863 0.022464 0.022984 0.034155 0.035771 0.039092 0.043170 0.049938 0.050560 0.052194 0.055411 0.064873 0.065985 0.072756 0.074939 0.091602 0.095752 0.109141 0.110138 0.117554 0.120836 0.122832 0.132249 0.139553 0.144985 0.154193 0.154388 0.162484 0.172061 0.175595 0.179512 0.180809 0.183518 0.188653 0.191199 0.194336 0.196174 0.200781 0.222067 0.233498 0.235448 0.240560 0.244815 0.247031 0.249237 0.254037 0.260046 0.267567 0.268669 0.273323 0.274675 0.282361 0.286730 0.287120 0.290982 0.293357 0.299972 0.303779 0.306650 0.311675 0.312841 0.320274 0.326953 0.329216 0.337743 0.338296 0.343533 0.349394 0.355564 0.360732 0.361132 0.373765 0.380529 0.388466 0.390344 0.408119 0.409058 0.423336 0.469378 0.486999 0.497429 0.506002 0.508267 0.508956 0.517421 0.519634 0.520969 0.530442 0.553829 0.554836 0.559289 0.561199 0.577195 0.609621 0.610503 0.698159 0.731153 0.742466 0.747343 0.761579 0.779111 0.789655 0.804690 0.816580 0.821842 0.827652 0.833902 0.836212 0.863905 0.873647 0.880312 0.881798 0.908813 0.911782 0.918185 0.926416 0.934419 0.968962 0.974745 0.994813 0.998773 1.026547 1.034191 1.051186 1.069367 1.086191 1.104043 1.146446 1.147352 1.168126 1.175459 1.196080 1.214600 1.218712 1.238659 1.254513 1.383261 1.391083 1.423180 1.442973 22.173678 22.209924 22.253189 22.351232 22.427783 22.428900 22.430626 22.439606 22.444295 22.452692 22.452804 22.525238 22.525815 22.563927 22.565036 22.580573 22.640097 22.664398 22.664702 31.395639 31.400581 22.045953 22.045957 15.955243 15.955778 15.956507 15.956525 15.955306 15.956706 15.956707 15.954123 15.954588 15.954640 15.954636 15.954654 15.954657 15.955748 15.955745 15.955729 15.955724 15.955951 15.955948 1.899506 1.900383 1.529952 1.529766 1.565495 1.615887 1.517359 1.540882 1.651955 1.631945 1.633799 1.636648 1.652732 1.623656 1.461418 1.485423 1.494710 1.242131 1.397160 1.224464 1.305753 1.324613 1.220465 1.275682 1.356004 1.155050 1.150221 1.287724 1.457545 1.332306 1.290828 1.348670 1.265515 1.222859 1.220257 1.175229 1.196108 1.335097 1.129385 1.198583 1.132084 0.998938 1.291422 1.420947 1.294923 1.342551 1.334715 1.328367 1.207140 1.145173 1.145129 1.260295 1.507415 1.627328 1.510658 1.384035 1.384751 1.536750 1.659410 1.313022 1.680205 1.595270 1.201309 1.312064 1.471089 1.337307 1.261332 1.499524 1.473529 1.245113 1.181404 1.331924 1.178046 1.152206 1.101810 1.237330 1.226255 1.289016 1.235013 1.288034 1.305026 2.010924 1.388035 1.442083 1.579909 1.573320 1.719142 1.437437 1.264331 1.036862 1.056987 1.180304 1.154133 1.694596 1.188689 1.359088 1.188170 1.266772 1.364113 1.530033 1.388703 1.309322 1.402831 1.285139 1.817796 1.900335 1.309211 1.323292 1.341535 1.985201 1.518334 1.861237 1.503750 1.507608 1.719427 1.383478 1.830291 1.863449 1.851503 2.179383 1.709334 1.476023 1.630776 1.504345 1.746955 1.975483 1.568807 1.677122 1.614067 1.738264 1.554424 1.603565 2.152014 1.853516 2.147275 2.002969 2.042987 1.993477 1.827848 2.018491 1.982590 1.811253 1.704346 1.720836 1.764412 1.861651 2.261686 2.318940 1.817097 2.334520 2.867205 2.179045 2.233154 2.089317 2.160370 3.224434 3.219281 2.112622 2.056896 2.020246 1.885386 1.898265 2.040450 2.817026 2.876899 2.334232 2.206715 2.921985 2.910798 3.014145 2.943620 2.896299 2.865519 2.886033 2.954674 2.830293 2.944076 2.851011 2.866224 2.928780 2.851102 2.855804 2.711261 2.950672 2.937297 3.031920 2.883276 2.671175 2.666490 2.639273 2.596169 2.686812 2.619314 2.611444 2.595997 2.564338 2.616341 2.652640 2.679975 2.719293 2.676250 2.858131 2.739972 2.717763 2.838840 2.799188 3.049110 2.881255 3.850724 3.997288 57.406741 57.408186 57.407593 57.403822 57.398544 57.399707 57.402380 57.401850 57.402494 57.405225 57.405124 57.392363 57.392310 57.395568 57.395731 57.396501 57.389686 57.381533 57.381552 80.069559 80.070010 8.402781771404D+02 PT3723.700S 2017-04-28T21:35:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 N N 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 H H H -0.108817 -0.154345 0.501676 0.485004 -0.376842 -0.361704 -0.144337 -0.374838 -0.363733 -0.119096 -0.652966 -0.695801 -0.234140 -0.227450 -0.274419 -0.227744 -0.223603 -0.268582 -0.231308 -0.110205 -0.234276 0.256927 0.268197 0.257359 0.248111 0.263943 0.253439 0.279926 0.270215 0.257158 0.261978 0.252852 0.277424 0.256140 0.257464 0.248614 0.241661 0.250142 0.252595 0.261234 0.226359 0.255785 1.00000 -10.06308 -10.05219 -10.04997 -10.04996 -10.03097 -10.03093 -10.01751 -10.01745 -10.01649 -10.01644 -10.01039 -10.01034 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.15920 0.83102 0.82528 0.73065 0.98124 0.97235 1.11693 0.07588 0.06496 0.40886 1.15920 0.83102 0.82530 0.73054 0.98125 0.97235 1.11697 0.07581 0.06438 0.40915 1.17439 0.81408 0.76279 0.33466 0.83046 0.85079 0.89071 -0.08581 0.00050 -0.01971 1.17439 0.81408 0.76282 0.33441 0.82982 0.85423 0.88802 -0.08724 -0.00675 -0.00999 1.17437 0.81407 0.75320 0.54073 0.91367 0.86033 0.84622 0.17884 0.11582 0.17018 1.17436 0.81408 0.75214 0.54985 0.88653 0.88966 0.84504 0.06142 0.20332 0.18853 1.17445 0.81410 0.77448 0.45220 0.86830 0.96399 0.73841 0.01941 0.13656 0.19776 1.17437 0.81407 0.75314 0.54061 0.91413 0.86269 0.84361 0.17800 0.11209 0.17475 1.17436 0.81408 0.75212 0.54988 0.88706 0.89365 0.84061 0.06009 0.20196 0.18972 1.17445 0.81410 0.77449 0.45185 0.86898 0.96319 0.73849 0.01907 0.13599 0.19775 1.17424 0.81434 0.73501 0.73699 0.98290 0.74458 0.96778 0.23395 0.07022 0.20554 1.17424 0.81434 0.73504 0.73674 0.98338 0.74397 0.96808 0.23367 0.06982 0.20623 1.17442 0.81413 0.75794 0.53814 0.87953 0.87482 0.84667 -0.00658 0.16484 0.16024 1.17443 0.81413 0.75855 0.53452 0.90345 0.85469 0.84276 0.12096 0.04560 0.15174 1.17428 0.81413 0.74694 0.51387 0.89932 0.93146 0.81755 0.00462 0.07946 0.26371 1.17442 0.81413 0.75793 0.53826 0.88000 0.87978 0.84125 -0.00715 0.16414 0.16156 1.17443 0.81413 0.75850 0.53485 0.90386 0.85891 0.83817 0.11998 0.04079 0.15766 1.17428 0.81413 0.74691 0.51404 0.89915 0.93167 0.81751 0.00582 0.07896 0.26353 1.17443 0.81415 0.75900 0.54390 0.90842 0.86735 0.82269 0.12296 0.12043 0.09463 1.17450 0.81391 0.76832 0.54336 0.93514 0.94126 0.69238 -0.02191 0.04667 0.22093 1.17443 0.81415 0.75899 0.54385 0.90916 0.87086 0.81850 0.12321 0.11393 0.10095 0.51352 0.22899 0.51346 0.23301 0.51266 0.21573 0.51354 0.22913 0.51351 0.23282 0.51270 0.21614 0.50893 0.21949 0.50741 0.23272 0.50759 0.23122 0.50729 0.23246 0.50777 0.23172 0.50887 0.21937 0.51299 0.23820 0.51289 0.23674 0.51303 0.23268 0.51302 0.23314 0.51299 0.23824 0.51289 0.23676 0.51265 0.23301 0.51284 0.26829 0.51265 0.23301 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 N N 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 H H H -0.166369 -0.165969 0.447133 0.446210 -0.367438 -0.364940 -0.139672 -0.367473 -0.363537 -0.138363 -0.665545 -0.665486 -0.204154 -0.200826 -0.245338 -0.204337 -0.201268 -0.246008 -0.227950 -0.114555 -0.228038 0.257489 0.253525 0.271607 0.257322 0.253671 0.271160 0.271583 0.259878 0.261185 0.260249 0.260511 0.271766 0.248809 0.250368 0.254299 0.253839 0.248767 0.250347 0.254342 0.218863 0.254342 1.00000 1.00267683e-02 -1.03903978e+00 -2.13092146e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0255 -2.6410 -0.0542 2.6417 -0.3318 -95.8747 -121.7967 0.4415 -5.1732 0.3032 72.3360 -23.2070 -49.1290 0.4415 -5.1732 0.3032 -0.2868 -13.6987 2.3078 -1.1988 67.5765 0.7694 1.3034 8.4859 0.5201 50.3632 -12274.5188 -1298.8069 -402.3757 -4.6913 -712.1975 -27.6166 -5.4679 -67.9949 -6.2973 -2596.6246 -2991.4724 -278.0483 2.3789 80.2728 -7.0683 0 -844.7441483 4.437E-9 2.455E-5 53.7800102,-17.2538202,-36.52619,0.3282501,-3.8461548,0.2253955 C01 [X(C19H21N2)] 0.0058596 -0.9276216 -0.0101862 @ 0.000090454 -0.000027908 0.000014080 0.000077989 0.000013125 0.000017952 -0.000008165 -0.000015011 -0.000053193 -0.000104732 0.000029299 0.000001577 0.000003460 -0.000008265 -0.000021075 -0.000032034 -0.000002367 0.000019289 -0.000066464 0.000019389 0.000034910 0.000008848 -0.000019972 -0.000012804 0.000067515 -0.000013972 0.000008457 0.000020061 -0.000056077 0.000024831 -0.000017086 0.000044694 -0.000028805 -0.000008758 -0.000000482 0.000017023 -0.000026963 0.000003306 0.000018075 0.000006897 -0.000007660 -0.000010505 -0.000066554 0.000000040 -0.000013620 0.000003465 0.000019040 -0.000014881 -0.000020679 0.000009767 0.000004500 -0.000053865 0.000052816 0.000015939 0.000010277 0.000001151 -0.000009736 0.000082928 -0.000001881 -0.000008008 0.000011648 -0.000011930 0.000002282 0.000005282 0.000009042 0.000008925 0.000010525 -0.000003852 -0.000000128 -0.000001927 -0.000010518 0.000013352 0.000008966 0.000001778 0.000009649 -0.000006500 -0.000000945 -0.000002798 -0.000005252 0.000002574 -0.000018980 0.000009249 -0.000004846 0.000016956 0.000008300 -0.000010490 0.000004038 -0.000007821 -0.000009941 0.000000319 0.000009409 -0.000002686 -0.000008229 -0.000004380 -0.000008913 -0.000021306 -0.000002772 -0.000000715 0.000002440 0.000005157 -0.000000127 -0.000005700 0.000001109 0.000002435 0.000001280 0.000012900 0.000016687 -0.000003823 0.000002888 -0.000004770 -0.000004998 -0.000006265 -0.000002684 0.000004227 -0.000001657 0.000008950 -0.000000378 0.000001974 0.000000819 -0.000003898 -0.000011714 -0.000009999 -0.000002879 -0.000005712 0.000001100 0.000005646 256.2166999999999 AuxInfo=1/0/N:11,12,19,21,20,13,14,16,17,15,18,5,6,8,9,7,10,3,4,1,2/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s1;s4;s4;s2;s1;s2;s5;s6;s7;s8;s9;s10;s13s14;s15s18;s16s17;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s18;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000026372 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H21N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.2166999999999 1 1 AuxInfo=1/0/N:11,12,19,21,20,13,14,16,17,15,18,5,6,8,9,7,10,3,4,1,2/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s1;s4;s4;s2;s1;s2;s5;s6;s7;s8;s9;s10;s13s14;s15s18;s16s17;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s18;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25625.inp" -scrdir="/scratch/" chk=000026372-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000026372 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 14 14 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 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000103 0.000026 0.029625 0.007326 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.664234e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1383.6301258951 252 588 252 74 74 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 0 256.2166999999999 AuxInfo=1/0/N:11,12,19,21,20,13,14,16,17,15,18,5,6,8,9,7,10,3,4,1,2/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s1;s4;s4;s2;s1;s2;s5;s6;s7;s8;s9;s10;s13s14;s15s18;s16s17;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s18;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.418314 0.000000 1.451897 8.620848 0.000000 8.620056 1.451626 9.733865 0.000000 2.483134 8.860295 1.417553 9.854529 0.000000 2.481298 9.742360 1.416731 10.876010 2.459491 0.000000 1.359378 6.182383 2.442207 7.326921 2.980168 3.619999 0.000000 8.858625 2.483075 9.853588 1.417591 9.928549 10.942793 7.530758 0.000000 9.742300 2.481235 10.876718 1.416789 10.944394 12.066048 8.469437 2.459314 0.000000 6.181752 1.359547 7.327284 2.442087 7.532672 8.468650 4.902783 2.978711 3.621245 0.000000 1.485145 7.764844 2.532271 9.089025 3.716106 3.025942 2.467816 9.484103 10.149014 6.668585 0.000000 7.766401 1.485029 9.091084 2.531734 9.485675 10.151290 6.670864 3.718603 3.022107 2.468114 7.832702 0.000000 3.772011 10.158932 2.444200 11.086526 1.411204 2.830503 4.345021 11.070495 12.184757 8.816902 4.891823 10.846847 0.000000 3.769853 10.934692 2.442545 12.001443 2.828997 1.410626 4.804846 11.987351 13.198278 9.626772 4.390572 11.431595 2.446379 0.000000 2.466244 4.967093 3.776892 6.217065 4.339358 4.868446 1.407649 6.580439 7.323765 3.776760 2.940927 5.318273 5.725340 6.134475 0.000000 10.156536 3.771831 11.084723 2.444231 11.069481 12.182379 8.814227 1.411103 2.830224 4.343690 10.844697 4.893651 12.147389 13.168166 7.928501 0.000000 10.933879 3.769847 12.001294 2.442780 11.987966 13.197511 9.626618 2.828920 1.410650 4.805617 11.428979 4.388079 13.169596 14.276227 8.553785 2.446190 0.000000 4.966503 2.466934 6.217314 3.777165 6.581202 7.323592 3.777025 4.339918 4.868716 1.407664 5.315956 2.942456 7.929922 8.554237 2.505429 5.725489 6.134582 0.000000 4.276729 11.126986 2.824859 12.101517 2.450975 2.451771 5.101317 12.049394 13.257147 9.786197 5.168456 11.751228 1.413941 1.414404 6.498688 13.155375 14.267574 8.824944 0.000000 3.733896 3.734073 4.887548 4.886882 5.202150 6.035620 2.453098 5.200030 6.036177 2.452684 4.351900 4.353405 6.535047 7.214269 1.412342 6.532503 7.214075 1.412312 7.433201 0.000000 11.125098 4.276756 12.100177 2.825163 12.048725 13.255260 9.784473 2.451029 2.451731 5.101073 11.748680 5.168466 13.155599 14.266508 8.823797 1.413951 1.414328 6.498791 14.224055 7.431667 0.000000 2.713196 8.201459 2.186443 9.149352 1.095565 3.452569 2.789249 9.273870 10.171119 6.888993 3.989037 8.876729 2.176876 3.923629 3.995248 10.384673 11.193210 6.023353 3.442220 4.679586 11.293914 0.000000 2.713549 9.793949 2.187638 10.984417 3.454214 1.095109 3.893489 11.078122 12.193039 8.579133 2.798438 10.083361 3.925239 2.174244 4.948849 12.359329 13.364067 7.370104 3.441614 6.184989 13.445036 4.361911 0.000000 2.074779 6.319028 2.574244 7.304637 2.676317 3.795827 1.095771 7.343201 8.479114 4.974364 3.432596 7.028947 3.924444 4.756902 2.162563 8.538697 9.530999 4.087688 4.813344 2.675676 9.561632 2.374981 4.273869 0.000000 8.200332 2.713921 9.148951 2.186831 9.274536 10.169961 6.887134 1.095567 3.452665 2.787570 8.876692 3.994056 10.386404 11.193124 6.023475 2.176350 3.923524 3.997079 11.295251 4.677442 3.441958 8.702526 10.283265 6.658109 0.000000 9.795384 2.713901 10.986674 2.187859 11.081312 12.194533 8.581844 3.454227 1.095117 3.896164 10.081567 2.791486 12.363195 13.366254 7.371448 3.924976 2.173968 4.949612 13.448311 6.187330 3.441381 10.286139 12.303221 8.699562 4.362380 0.000000 6.317530 2.074834 7.304277 2.573894 7.345613 8.476796 4.973232 2.671136 3.798920 1.095734 7.026019 3.432717 8.541953 9.529919 4.086284 3.920237 4.758891 2.162072 9.563087 2.674247 4.812364 6.661513 8.694576 4.801075 2.366245 4.279745 0.000000 2.118913 8.858249 2.567289 10.181383 3.779639 2.644479 3.360551 10.567564 11.232471 7.757621 1.097790 8.905756 4.730191 3.884039 4.011771 11.921257 12.512780 6.409073 4.777008 5.418355 12.831954 4.257420 2.337416 4.192907 9.946485 11.147793 8.089842 0.000000 2.144151 7.556681 3.241555 8.898421 4.530080 3.505373 2.826602 9.260552 10.005150 6.529046 1.104505 7.542820 5.680313 4.905283 3.005858 10.640964 11.291963 5.168137 5.839156 4.346974 11.583994 4.841155 2.985342 3.810207 8.606502 9.968996 6.964436 1.797308 0.000000 2.131334 7.402746 3.275202 8.765374 4.208438 3.975183 2.753018 9.312409 9.715641 6.389812 1.104362 7.356364 5.457621 5.277245 2.855636 10.680893 11.033808 5.016430 5.908027 4.216662 11.475487 4.235346 3.851918 3.783313 8.818635 9.541872 6.842035 1.783168 1.799299 0.000000 7.581647 2.144673 8.922356 3.230676 9.280564 10.030964 6.553702 4.524632 3.482720 2.837297 7.567483 1.104594 10.660656 11.316811 5.193296 5.669712 4.882123 3.026678 11.606086 4.368834 5.821414 8.622890 9.996335 6.987842 4.844067 2.956195 3.817703 8.608515 7.386802 6.956089 0.000000 7.383872 2.130850 8.748189 3.284320 9.295071 9.699569 6.372614 4.224481 3.981326 2.743904 7.334847 1.104165 10.665038 11.018774 4.998654 5.475767 5.288102 2.839364 11.460455 4.200192 5.924209 8.799301 9.525652 6.827245 4.253085 3.850713 3.776768 8.398188 6.912281 6.931959 1.799016 0.000000 8.857402 2.118678 10.181272 2.567986 10.569330 11.230577 7.757620 3.777828 2.649675 3.359700 8.903129 1.097840 11.923498 12.511619 6.409144 4.729625 3.888791 4.011293 12.832681 5.417743 4.779370 9.948757 11.143670 8.090549 4.253784 2.346009 4.192387 9.972059 8.578435 8.419800 1.797597 1.782910 0.000000 4.651113 10.524420 3.434824 11.361493 2.170738 3.925044 5.041675 11.317009 12.407616 9.187967 5.821917 11.297113 1.094645 3.439772 6.371154 12.316300 13.324831 8.413452 2.179574 7.032953 13.285195 2.498924 5.019859 4.485055 10.679119 12.600834 8.818691 5.705889 6.653074 6.278312 11.089324 11.210493 12.357401 0.000000 4.648284 11.818951 3.432942 12.900089 3.923538 2.169714 5.731943 12.859489 14.123446 10.526993 5.067354 12.274547 3.439521 1.094552 7.012303 14.045802 15.207819 9.432833 2.179659 8.122086 15.176220 5.018147 2.494646 5.734258 12.028746 14.300414 10.455597 4.437252 5.450362 6.005220 12.187880 11.797989 13.345882 4.346513 0.000000 2.767028 5.156110 4.207205 6.521947 4.967579 5.150821 2.177980 7.044419 7.549521 4.153127 2.644694 5.194983 6.360033 6.502932 1.095561 8.432859 8.857721 2.755059 7.022522 2.163374 9.252304 4.712203 5.049091 3.136681 6.552982 7.473059 4.698644 3.729180 2.548347 2.335474 4.974891 4.753808 6.272733 7.078882 7.305508 0.000000 5.155183 2.768387 6.521587 4.208417 7.042884 7.550071 4.153307 4.971277 5.150054 2.178190 5.192212 2.647285 8.432009 8.858438 2.755179 6.363080 6.502672 1.095498 9.252353 2.163395 7.024009 6.549243 7.473772 4.699839 4.718811 5.046852 3.136415 6.272171 4.948399 4.772101 2.573014 2.316911 3.729595 8.991787 9.689844 2.550660 0.000000 10.521322 4.650927 11.358891 3.434827 11.315167 12.404456 9.184210 2.170613 3.924775 5.039767 11.295126 5.824826 12.315531 13.322666 8.411615 1.094657 3.439576 6.371311 13.284276 7.029553 2.179520 10.676511 12.596186 8.813537 2.498094 5.019607 4.478962 12.353801 11.072150 11.226171 6.645212 6.298695 5.704227 12.462751 14.171273 8.993155 7.082954 0.000000 11.818401 4.648164 12.900222 3.433079 12.860385 14.122964 10.527350 3.923465 2.169652 5.733096 12.271588 5.063393 14.047478 15.208069 9.432445 3.439433 1.094555 7.012231 15.177510 8.122369 2.179676 12.029175 14.298531 10.457691 5.018040 2.494073 5.737538 13.347895 12.161696 11.812105 5.422975 6.013805 4.443297 14.173688 16.155368 9.688422 7.304073 4.346443 0.000000 5.371083 12.136437 3.919211 13.068752 3.441887 3.442344 6.171631 12.967055 14.224091 10.787986 6.233793 12.801380 2.179437 2.179836 7.573837 14.029969 15.197056 9.868021 1.094354 8.467853 15.110068 4.344956 4.343462 5.820286 12.202733 14.438516 10.513124 5.778009 6.893402 6.967857 12.662686 12.525179 13.878918 2.512386 2.512379 8.115071 10.324319 14.113476 16.107487 0.000000 4.013216 4.012922 4.911840 4.910401 4.987224 6.101450 2.653957 4.981955 6.102834 2.653478 4.933793 4.934688 6.215370 7.138291 2.155594 6.209830 7.138404 2.155691 7.191554 1.102073 7.188652 4.398526 6.394778 2.402626 4.391053 6.399312 2.400992 5.937093 5.020979 4.925248 5.039668 4.910759 5.936014 6.597334 8.080905 3.121910 3.121983 6.589655 8.082367 8.167838 0.000000 12.134085 5.371103 13.066844 3.919508 12.965714 14.221674 10.785746 3.441896 3.442370 6.171273 12.798554 6.233897 14.029496 15.195421 9.866517 2.179451 2.179864 7.573804 15.109439 8.465994 1.094348 12.200699 14.434773 10.511006 4.344513 4.343239 5.819092 13.877798 12.640989 12.539479 6.874534 6.985242 5.780652 14.113643 16.105642 10.324049 8.116537 2.512304 2.512585 15.966447 8.164464 0.000000 C19H21N2(1+) 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 0 256.2166999999999 AuxInfo=1/0/N:11,12,19,21,20,13,14,16,17,15,18,5,6,8,9,7,10,3,4,1,2/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42NNC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s1;s4;s4;s2;s1;s2;s5;s6;s7;s8;s9;s10;s13s14;s15s18;s16s17;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s18;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8806127 0.0736667 0.0697499 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= 14196 NPrTT= 72135 LenC2= 10625 LenP2D= 33072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.45D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 235 235 235 235 235 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -844.436011843162 -844.539347021527 -0.103335178365 -844.634299996084 -0.094952974557 -844.090503340916 0.543796655169 -844.692837125502 -0.602333784587 -844.742470995166 -0.049633869663 -844.744058246854 -0.001587251688 -844.744090051814 -0.000031804960 -844.744103227511 -0.000013175696 -844.744151575859 -0.000048348349 -844.744151073696 0.000000502163 -844.744151715208 -0.000000641512 -844.744152016213 -0.000000301005 -844.744152072549 -0.000000056335 -844.744152073721 -0.000000001173 -844.744152073971 -0.000000000249 -844.744152073992 -0.000000000022 -844.744152074010 -0.000000000017 -844.744152074 18 8.402781601322e+02 -4.709859394767e+03 1.641206956665e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428983. IVT= 212590 IEndB= 212590 NGot= 939524096 MDV= 431192126 LenX= 431192126 LenY= 431128181 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= 31878 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516228862. 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= 31878 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= 1.32D-14 1.00D-09 XBig12= 4.09D+03 6.17D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.19D+03 1.08D+01. 126 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 2.94D+00 1.22D-01. 126 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 9.72D-04 2.67D-03. 75 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 9.01D-08 2.03D-05. 4 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 2.86D-12 1.30D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 8.09D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 585 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 333.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 671.694 -0.054 196.562 20.346 0.070 132.197 1410.117 -0.135 366.016 60.413 0.111 243.076 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3012.700S 2017-04-28T21:48:10.000+02:00 -14.18710 -14.18703 -10.08223 -10.08219 -10.06309 -10.06308 -10.05219 -10.04997 -10.04996 -10.03097 -10.03093 -10.01751 -10.01745 -10.01649 -10.01644 -10.01039 -10.01034 -10.00992 -10.00987 -10.00655 -10.00647 -1.02143 -1.02128 -0.88657 -0.88370 -0.86683 -0.82655 -0.79585 -0.79554 -0.79151 -0.78194 -0.77672 -0.75339 -0.71068 -0.67849 -0.65695 -0.65447 -0.63966 -0.63616 -0.62399 -0.60644 -0.59462 -0.58270 -0.56058 -0.54258 -0.54245 -0.53632 -0.53610 -0.51398 -0.50856 -0.50070 -0.50005 -0.49436 -0.49131 -0.48496 -0.48329 -0.47396 -0.47358 -0.46498 -0.44773 -0.44680 -0.44235 -0.43202 -0.42070 -0.41923 -0.41856 -0.41077 -0.40689 -0.38319 -0.34472 -0.33285 -0.33280 -0.32670 -0.29533 -0.22495 -0.15108 -0.14418 -0.14409 -0.13870 -0.12450 -0.09087 -0.04025 -0.03825 -0.03119 -0.02432 -0.01635 -0.01550 -0.01153 -0.00755 -0.00474 -0.00343 0.02086 0.02246 0.02298 0.03415 0.03577 0.03909 0.04317 0.04994 0.05056 0.05219 0.05541 0.06487 0.06598 0.07276 0.07494 0.09160 0.09575 0.10914 0.11013 0.11755 0.12084 0.12283 0.13225 0.13955 0.14498 0.15419 0.15439 0.16248 0.17206 0.17559 0.17951 0.18081 0.18352 0.18865 0.19120 0.19434 0.19618 0.20078 0.22207 0.23350 0.23545 0.24056 0.24482 0.24703 0.24924 0.25404 0.26005 0.26757 0.26867 0.27332 0.27467 0.28236 0.28673 0.28712 0.29098 0.29335 0.29997 0.30378 0.30665 0.31167 0.31284 0.32027 0.32695 0.32922 0.33774 0.33830 0.34353 0.34939 0.35557 0.36073 0.36113 0.37376 0.38053 0.38847 0.39034 0.40812 0.40906 0.42334 0.46938 0.48700 0.49743 0.50600 0.50827 0.50895 0.51742 0.51963 0.52097 0.53044 0.55382 0.55483 0.55929 0.56120 0.57720 0.60962 0.61050 0.69816 0.73115 0.74247 0.74734 0.76158 0.77911 0.78966 0.80469 0.81658 0.82184 0.82765 0.83390 0.83621 0.86391 0.87365 0.88031 0.88180 0.90881 0.91178 0.91819 0.92641 0.93442 0.96896 0.97475 0.99482 0.99877 1.02655 1.03419 1.05119 1.06937 1.08619 1.10404 1.14644 1.14735 1.16813 1.17546 1.19608 1.21460 1.21871 1.23866 1.25451 1.38326 1.39108 1.42318 1.44297 22.17368 22.20992 22.25319 22.35123 22.42778 22.42890 22.43063 22.43961 22.44429 22.45269 22.45281 22.52524 22.52581 22.56393 22.56504 22.58057 22.64010 22.66440 22.66470 31.39564 31.40058 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 N N 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 H H H -0.166333 -0.165978 0.447136 0.446193 -0.367475 -0.364948 -0.139681 -0.367450 -0.363522 -0.138354 -0.665569 -0.665468 -0.204148 -0.200839 -0.245339 -0.204329 -0.201264 -0.246006 -0.227948 -0.114554 -0.228047 0.257505 0.253526 0.271609 0.257311 0.253666 0.271152 0.271587 0.259886 0.261189 0.260241 0.260507 0.271762 0.248809 0.250376 0.254299 0.253837 0.248763 0.250344 0.254345 0.218863 0.254345 1.00000 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 N N C C C C C C C C C C C C C C C C C C C -0.166333 -0.165978 0.447136 0.446193 -0.109970 -0.111422 0.131928 -0.110139 -0.109855 0.132798 0.127092 0.127042 0.044661 0.049537 0.008960 0.044434 0.049080 0.007831 0.026397 0.104310 0.026298 1.00000 -2.49976196e-03 9.27677788e-01 2.24441848e-03 6.71693740e+02 -5.41124609e-02 1.96561658e+02 2.03459481e+01 7.01335538e-02 1.32197311e+02 -0.0003 0.0005 0.0007 1.2251 3.5450 10.4127 25.3640 27.9038 30.2170 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3635 27.7816 30.2028 52.6302 72.2391 80.1912 109.9866 111.2391 126.9654 150.6491 160.1369 185.5493 226.1562 236.3671 245.9037 303.9617 331.7023 338.7590 348.8779 389.0314 401.0313 407.7122 408.9431 442.3670 459.0208 504.3864 506.6419 541.3760 569.2065 612.2016 612.5702 625.2725 645.7682 697.9148 698.1989 760.5585 768.9443 771.2026 785.4607 839.0960 839.3746 848.1298 887.1436 901.7923 918.5625 921.9352 945.3696 967.6634 976.5526 976.9901 977.4425 987.8997 988.5101 1004.2274 1005.2682 1005.8419 1026.4755 1026.6349 1090.5982 1090.7815 1110.0361 1110.0681 1121.0013 1122.4227 1181.7444 1181.8028 1191.3510 1191.5456 1198.2804 1216.5540 1247.8544 1260.0504 1271.6197 1282.9409 1291.5362 1321.4092 1321.8976 1356.9210 1363.8437 1378.0558 1387.8561 1391.4473 1436.9970 1440.4688 1447.8871 1450.6513 1470.8465 1476.4134 1477.3449 1478.9167 1484.2646 1490.5231 1551.5841 1594.2534 1594.3503 1598.7465 1600.4912 1618.9432 1639.3502 2996.5540 2997.2154 3081.7952 3082.4508 3082.8026 3137.7715 3138.5093 3140.1216 3141.5966 3142.9911 3143.1498 3146.1493 3146.3957 3149.8001 3150.6605 3156.0242 3156.0441 3165.0804 3165.1336 3180.9731 3181.0193 3.7973 4.2214 5.1183 4.0906 3.0915 4.4664 1.9599 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