Gaussian 09 GINC-KIMIK2026 CBGUSER 000207704 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:19,8,9,18,16,15,6,7,17,13,5,14,11,12,10,4,3,2,1/E:(2,3)/CRV:1.2,4.2,5.3,6.3,10.3,12.3,13.3,14.3,15.3,18.1/rA:39OO1NNCCCCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s5;s5;s2s3;s10;s1s11;s11;s4s13;s12;s14s15;s1;s17;s18;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s13;s15;s16;s4;s4;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23419.inp" -scrdir="/scratch/" chk=000207704.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207704 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 15 16 17 17 17 18 19 12 17 10 7 10 31 14 35 36 6 8 9 20 7 21 22 23 24 25 26 27 28 29 30 11 12 13 15 14 32 16 16 33 34 18 37 38 19 39 1.3974 1.4713 1.2245 1.4833 1.3874 1.0255 1.4147 1.0096 1.0108 1.5432 1.5338 1.5328 1.1216 1.5357 1.1082 1.108 1.1125 1.1172 1.0955 1.0947 1.0954 1.0959 1.095 1.0956 1.505 1.405 1.3955 1.4012 1.4125 1.0934 1.4136 1.3914 1.0898 1.0881 1.4416 1.1096 1.1106 1.2049 1.0342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 10 14 14 35 6 6 6 8 8 9 5 5 5 7 7 21 3 3 3 6 6 23 5 5 5 25 25 26 5 5 5 28 28 29 2 2 3 10 10 12 1 1 11 11 11 14 4 4 13 12 12 16 14 14 15 1 1 1 18 18 37 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 10 31 31 35 36 36 8 9 20 9 20 20 7 21 22 21 22 22 6 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 3 11 11 12 13 13 11 15 15 14 32 32 13 16 16 16 33 33 15 34 34 18 37 38 37 38 38 113.1138 120.9806 117.0166 120.6045 116.3363 116.2241 112.123 111.7117 111.8019 106.7078 110.8368 107.759 107.7716 113.328 109.14 109.1709 109.2198 110.0447 105.6477 111.1662 108.0823 109.1231 110.8431 110.2776 107.2333 111.8622 111.5174 111.1066 107.4434 107.0998 107.5762 111.455 111.2501 112.0119 107.5926 107.1105 107.1706 122.0373 121.9195 115.9659 123.9176 117.3465 118.7327 120.4231 117.6907 121.7099 120.2501 118.9829 120.767 119.768 120.022 120.068 119.4504 119.4557 121.0852 119.7862 120.2677 119.9406 104.9129 107.6273 108.8428 112.4818 112.3453 110.3252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 A67 A68 17 18 17 18 18 19 18 19 19 39 19 39 5 5 5 5 -1 -1 -2 -2 179.9865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2338 179.8077 180.3607 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 17 17 12 12 12 10 10 10 31 31 31 7 7 31 31 35 35 36 36 8 8 8 9 9 9 20 20 20 6 6 6 9 9 9 20 20 20 6 6 6 8 8 8 20 20 20 5 5 5 21 21 21 22 22 22 2 2 3 3 10 10 13 13 10 10 12 12 1 1 11 11 11 11 32 32 4 4 13 13 12 12 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 17 17 17 7 7 7 7 7 7 10 10 10 10 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 11 15 18 37 38 6 23 24 6 23 24 2 11 2 11 13 16 13 16 7 21 22 7 21 22 7 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 3 23 24 3 23 24 3 23 24 12 13 12 13 1 15 1 15 14 32 14 32 16 33 16 33 4 16 4 16 15 34 15 34 14 34 14 34 -89.3958 95.3474 172.7251 -67.2858 52.2873 -103.7027 134.4407 18.1408 62.8789 -58.9778 -175.2776 -5.4288 177.711 -171.5306 11.6091 158.6828 -25.6453 23.2633 -161.0647 64.6823 -173.3698 -58.3501 -60.1824 61.7654 176.7851 -177.7824 -55.8345 59.1852 -65.7417 54.6148 174.6229 59.6584 -179.9851 -59.977 177.357 -62.2865 57.7216 -51.4161 -171.5004 68.5742 -176.7655 63.1502 -56.7751 65.5436 -54.5406 -174.466 -173.9829 -53.7471 64.8481 64.1138 -175.6505 -57.0552 -51.4336 68.8021 -172.6026 147.484 -31.8576 -35.6517 145.0067 5.8298 -179.1076 -174.8372 0.2254 179.637 -0.2946 0.2601 -179.6714 174.6539 -4.2878 -0.5381 -179.4798 175.2381 -0.4319 -4.8316 179.4985 -175.5415 3.5989 0.1173 179.2577 0.3583 -178.7849 179.2822 0.139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10458 LenP2D= 33255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.51D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00279 0.00319 0.00332 0.00544 0.00559 0.00712 0.00789 0.01165 0.01455 0.01633 0.01676 0.01894 0.01931 0.02011 0.02026 0.02049 0.02079 0.02112 0.02143 0.03086 0.03253 0.03488 0.03660 0.04193 0.04651 0.04731 0.04801 0.05007 0.05297 0.05412 0.05444 0.05501 0.05507 0.06312 0.07937 0.08366 0.08688 0.09336 0.10407 0.10653 0.12441 0.12706 0.15443 0.15789 0.15966 0.15994 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16009 0.16034 0.16114 0.16187 0.17190 0.17406 0.21529 0.22020 0.22355 0.22482 0.23284 0.23471 0.24323 0.24614 0.24862 0.25000 0.25067 0.25579 0.28870 0.29069 0.29132 0.29598 0.31430 0.31566 0.31981 0.32394 0.32535 0.32649 0.32792 0.32818 0.34086 0.34140 0.34175 0.34181 0.34240 0.34269 0.34376 0.34431 0.34810 0.35037 0.35372 0.39437 0.39660 0.41188 0.41924 0.42995 0.43503 0.43734 0.44225 0.44747 0.45647 0.45925 0.46287 0.47448 0.48359 0.76793 0.85265 1.02685 RFO step: Lambda=-9.55552817D-08. 1 2 3 0.00245252 0.00000216 0.00000000 0.00000131 0.00000059 0.00000059 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 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 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 2.71988 2.83304 2.41102 2.77873 2.60638 1.94620 2.63605 1.91873 1.91921 2.93902 2.92742 2.92706 2.09955 2.92939 2.09408 2.09824 2.09032 2.08393 2.09030 2.09124 2.09004 2.08976 2.09026 2.09000 2.87254 2.69236 2.67012 2.66506 2.68405 2.07195 2.69549 2.65807 2.07067 2.07212 2.76788 2.09286 2.09606 2.32838 2.03170 1.96264 2.13674 2.10210 2.04318 2.11266 2.10480 2.06569 1.96159 1.96029 1.85114 1.93795 1.87201 1.87430 2.00684 1.90572 1.89936 1.88170 1.89836 1.86695 1.95289 1.89436 1.86618 1.92758 1.92818 1.89253 1.94571 1.94203 1.93321 1.88375 1.87265 1.88366 1.94172 1.93370 1.94529 1.88592 1.87949 1.87494 2.14530 2.10873 2.02891 2.19786 2.02011 2.06515 2.11564 2.06643 2.10073 2.12898 2.03592 2.11827 2.10427 2.10992 2.06898 2.10839 2.07418 2.10042 2.09407 2.09578 2.09332 1.90500 1.89938 1.89978 1.93429 1.92992 1.89491 3.13594 3.14922 3.16509 3.13640 -1.74244 1.42895 3.10463 -1.06555 0.99672 -1.81548 2.33623 0.29792 1.27269 -0.85880 -2.89711 -0.03884 3.12644 -3.12870 0.03657 -3.13267 0.00326 -0.00069 3.13523 1.12745 -3.03863 -1.00652 -1.07288 1.04422 3.07634 -3.11534 -0.99824 1.03387 -1.18895 0.91498 3.01034 1.02342 3.12735 -1.06048 3.06635 -1.11290 0.98245 -0.90885 -3.00718 1.18916 -3.12194 1.06292 -1.02392 1.11973 -0.97860 -3.06545 -3.09634 -0.98398 1.10974 1.05672 -3.11411 -1.02039 -0.96183 1.15053 -3.03894 2.94977 -0.20410 -0.21497 2.91434 0.00779 3.11901 -3.12124 -0.01002 -3.12797 0.01941 0.00232 -3.13348 3.11950 -0.00064 0.00744 -3.11271 -3.13926 0.00787 -0.00373 -3.13978 3.13662 -0.01133 -0.01053 3.12470 0.00305 -3.13219 3.12288 -0.01237 0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00007 0.00002 0.00001 0.00004 0.00000 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00006 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00005 0.00008 0.00005 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 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 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 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0.00002 -0.00009 -0.00011 0.00020 0.00003 -0.00004 0.00001 -0.00015 0.00020 -0.00006 0.00007 -0.00009 0.00002 0.00007 0.00005 -0.00012 0.00002 0.00003 -0.00006 0.00007 -0.00008 0.00001 0.00004 0.00017 0.00001 0.00001 -0.00009 -0.00013 -0.00001 -0.00014 0.00032 -0.00027 -0.00221 -0.00184 0.00032 0.00045 0.00039 0.00177 0.00180 0.00178 0.00106 0.00110 0.00108 -0.00020 -0.00009 0.00048 0.00059 0.00098 0.00081 -0.00003 -0.00020 0.00064 0.00057 0.00059 0.00065 0.00058 0.00059 0.00066 0.00059 0.00060 -0.00081 -0.00077 -0.00078 -0.00085 -0.00080 -0.00081 -0.00082 -0.00077 -0.00078 -0.00046 -0.00047 -0.00050 -0.00048 -0.00049 -0.00052 -0.00050 -0.00050 -0.00054 -0.00080 -0.00091 -0.00090 -0.00073 -0.00084 -0.00083 -0.00073 -0.00084 -0.00083 -0.00003 0.00018 -0.00013 0.00007 0.00065 0.00028 0.00044 0.00007 -0.00044 -0.00039 -0.00025 -0.00020 -0.00032 -0.00002 0.00004 0.00034 0.00014 0.00030 0.00009 0.00025 -0.00001 -0.00007 -0.00018 -0.00023 0.00001 0.00006 -0.00029 -0.00024 2.71984 2.83289 2.41105 2.77868 2.60635 1.94624 2.63593 1.91863 1.91912 2.93907 2.92747 2.92709 2.09956 2.92944 2.09404 2.09821 2.09027 2.08389 2.09028 2.09124 2.09003 2.08975 2.09025 2.08999 2.87259 2.69246 2.67016 2.66509 2.68413 2.07195 2.69557 2.65812 2.07070 2.07211 2.76790 2.09282 2.09610 2.32838 2.03165 1.96296 2.13668 2.10212 2.04318 2.11264 2.10475 2.06574 1.96163 1.96024 1.85112 1.93795 1.87201 1.87433 2.00694 1.90566 1.89938 1.88164 1.89835 1.86698 1.95294 1.89425 1.86627 1.92759 1.92813 1.89257 1.94572 1.94209 1.93321 1.88375 1.87261 1.88362 1.94171 1.93370 1.94530 1.88594 1.87946 1.87496 2.14521 2.10862 2.02911 2.19789 2.02008 2.06516 2.11549 2.06663 2.10067 2.12905 2.03583 2.11829 2.10434 2.10997 2.06886 2.10841 2.07421 2.10036 2.09414 2.09570 2.09332 1.90504 1.89955 1.89979 1.93429 1.92983 1.89477 3.13593 3.14908 3.16541 3.13613 -1.74465 1.42710 3.10495 -1.06510 0.99711 -1.81371 2.33803 0.29970 1.27375 -0.85770 -2.89603 -0.03904 3.12634 -3.12822 0.03716 -3.13168 0.00407 -0.00072 3.13503 1.12810 -3.03806 -1.00593 -1.07223 1.04480 3.07693 -3.11469 -0.99766 1.03447 -1.18976 0.91421 3.00956 1.02257 3.12655 -1.06129 3.06553 -1.11367 0.98167 -0.90931 -3.00765 1.18866 -3.12241 1.06243 -1.02444 1.11923 -0.97911 -3.06599 -3.09713 -0.98489 1.10884 1.05599 -3.11495 -1.02121 -0.96256 1.14969 -3.03976 2.94975 -0.20392 -0.21510 2.91441 0.00844 3.11929 -3.12080 -0.00994 -3.12841 0.01902 0.00207 -3.13368 3.11919 -0.00066 0.00748 -3.11237 -3.13912 0.00817 -0.00364 -3.13953 3.13661 -0.01140 -0.01071 3.12447 0.00306 -3.13213 3.12259 -0.01260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000016 0.008091 0.002453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.878028e-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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 15 16 17 17 17 18 19 12 17 10 7 10 31 14 35 36 6 8 9 20 7 21 22 23 24 25 26 27 28 29 30 11 12 13 15 14 32 16 16 33 34 18 37 38 19 39 1.4393 1.4992 1.2759 1.4704 1.3792 1.0299 1.3949 1.0153 1.0156 1.5553 1.5491 1.5489 1.111 1.5502 1.1081 1.1103 1.1061 1.1028 1.1061 1.1066 1.106 1.1059 1.1061 1.106 1.5201 1.4247 1.413 1.4103 1.4203 1.0964 1.4264 1.4066 1.0958 1.0965 1.4647 1.1075 1.1092 1.2321 1.0751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 7 7 10 14 14 35 6 6 6 8 8 9 5 5 5 7 7 21 3 3 3 6 6 23 5 5 5 25 25 26 5 5 5 28 28 29 2 2 3 10 10 12 1 1 11 11 11 14 4 4 13 12 12 16 14 14 15 1 1 1 18 18 37 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 10 31 31 35 36 36 8 9 20 9 20 20 7 21 22 21 22 22 6 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 3 11 11 12 13 13 11 15 15 14 32 32 13 16 16 16 33 33 15 34 34 18 37 38 37 38 38 112.451 122.4261 120.4417 117.0654 121.0465 120.5962 118.3551 112.3906 112.3166 106.0624 111.0365 107.2582 107.3896 114.9835 109.1899 108.8256 107.8137 108.7683 106.9681 111.8925 108.539 106.9245 110.4422 110.4768 108.4342 111.481 111.2704 110.7648 107.931 107.2947 107.9258 111.2523 110.793 111.457 108.0553 107.6871 107.4263 122.9167 120.8212 116.248 125.9283 115.744 118.3241 121.2171 118.3976 120.3631 121.9814 116.6497 121.3681 120.5656 120.8896 118.544 120.8018 118.8417 120.3451 119.9813 120.0794 119.9383 109.1483 108.8267 108.8496 110.8265 110.5761 108.5702 -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 = 0.0001|-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 A65 A66 A67 17 18 17 18 19 18 19 39 19 5 5 5 -1 -1 -2 179.6762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.4373 181.3465 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 17 17 12 12 12 10 10 10 31 31 31 7 7 31 31 35 35 36 36 8 8 8 9 9 9 20 20 20 6 6 6 9 9 9 20 20 20 6 6 6 8 8 8 20 20 20 5 5 5 21 21 21 22 22 22 2 2 3 3 10 10 13 13 10 10 12 12 1 1 11 11 11 11 32 32 4 4 13 13 12 12 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 12 12 17 17 17 7 7 7 7 7 7 10 10 10 10 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 11 15 18 37 38 6 23 24 6 23 24 2 11 2 11 13 16 13 16 7 21 22 7 21 22 7 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 3 23 24 3 23 24 3 23 24 12 13 12 13 1 15 1 15 14 32 14 32 16 33 16 33 4 16 4 16 15 34 15 34 14 34 14 -99.8343 81.8727 177.8824 -61.0518 57.108 -104.0191 133.856 17.0695 72.9195 -49.2055 -165.9919 -2.2251 179.1317 -179.2612 2.0956 -179.4886 0.1865 -0.0398 179.6353 64.5984 -174.1008 -57.6691 -61.4714 59.8295 176.2612 -178.496 -57.1952 59.2365 -68.1217 52.4246 172.4797 58.6378 179.1841 -60.7608 175.689 -63.7647 56.2904 -52.0735 -172.2989 68.1337 -178.8737 60.9008 -58.6666 64.1556 -56.0699 -175.6373 -177.4069 -56.378 63.5835 60.5458 -178.4253 -58.4638 -55.1086 65.9204 -174.1182 169.0096 -11.694 -12.3167 166.9797 0.4462 178.706 -178.8338 -0.574 -179.2196 1.1119 0.1331 -179.5353 178.7344 -0.0368 0.4263 -178.3449 -179.8664 0.451 -0.2134 -179.896 179.7152 -0.6492 -0.6033 179.0323 0.175 -179.4612 178.9277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:19,8,9,18,16,15,6,7,17,13,5,14,11,12,10,4,3,2,1/E:(2,3)/CRV:1.2,4.2,5.3,6.3,10.3,12.3,13.3,14.3,15.3,18.1/rA:39OO1NNCCCCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s5;s5;s2s3;s10;s1s11;s11;s4s13;s12;s14s15;s1;s17;s18;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s13;s15;s16;s4;s4;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.099173 0.000000 2.761119 2.286193 0.000000 5.586369 5.169347 6.029793 0.000000 5.763293 4.893929 3.874904 9.740498 0.000000 4.255550 3.729810 2.490615 8.328456 1.543244 0.000000 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4.869719 7.084050 7.655945 5.642137 7.008541 2.696635 1.232128 0.000000 6.462830 5.650256 4.649034 10.299987 1.111035 2.146957 3.528574 2.157641 2.159225 5.544729 6.799114 7.179573 7.914521 9.178893 8.536673 9.445250 6.159233 5.769649 5.706690 0.000000 4.632946 3.445596 2.738637 7.887350 2.186275 1.108137 2.163793 3.525210 2.815959 3.306035 4.501456 5.035360 5.541264 6.795478 6.373657 7.144894 4.447038 4.610391 5.071548 2.446137 0.000000 4.054845 4.444067 2.712231 8.513194 2.183158 1.110343 2.177945 2.795389 3.524457 3.838335 4.827223 4.928998 6.121305 7.259306 6.265161 7.307874 3.850880 3.504821 3.662965 2.455443 1.782973 0.000000 4.345832 3.732828 2.102395 8.045972 2.858167 2.196439 1.106150 2.840321 3.490969 3.272521 4.491665 4.919077 5.642319 6.890040 6.289343 7.153938 4.988827 4.948985 5.249331 3.854264 3.090544 2.559615 0.000000 4.809561 2.407944 2.079038 7.300804 2.912296 2.194346 1.102769 3.631716 2.860919 2.554651 4.055634 4.938036 4.927288 6.315008 6.306762 6.897085 5.374847 5.712876 6.255359 3.876455 2.493105 3.097090 1.791961 0.000000 6.367511 5.646571 4.283643 10.293904 2.208688 2.917096 2.946241 1.106140 2.810992 5.425752 6.732612 7.121251 7.872741 9.158427 8.500803 9.424343 6.711724 6.287549 6.185182 3.094997 3.927589 3.261467 2.315020 3.280611 0.000000 6.044232 6.290812 4.550004 10.676769 2.206406 2.790985 3.471689 1.106637 3.523915 5.828455 6.955571 7.055489 8.244012 9.431185 8.390301 9.481712 6.041533 5.304770 4.942140 2.533998 3.787633 2.550390 3.048505 4.184184 1.789391 0.000000 7.519613 6.833969 5.576141 11.613323 2.199517 3.536307 4.219630 1.106000 2.816949 6.688360 8.011741 8.359992 9.172085 10.468799 9.746221 10.714675 7.551678 6.953682 6.658711 2.476710 4.357806 3.773988 3.879689 4.528234 1.781623 1.789219 0.000000 6.990416 4.464943 4.566939 9.406675 2.205420 2.786178 3.415831 3.523054 1.105853 4.940026 6.382361 7.232326 7.148081 8.527065 8.585859 9.164942 6.992018 7.104619 7.415988 2.537796 2.571876 3.794342 4.040842 2.980881 3.827208 4.382252 3.837297 0.000000 7.998669 5.912206 5.587245 10.937262 2.199799 3.535535 4.195230 2.818512 1.106116 6.247322 7.722790 8.452558 8.605407 9.995343 9.850224 10.550486 8.030039 7.859375 7.917810 2.477696 3.789164 4.357427 4.393550 3.919131 3.171784 3.838136 2.629954 1.790149 0.000000 6.922868 4.493219 4.296661 9.528227 2.208100 2.915263 2.909595 2.810733 1.105981 4.873766 6.387009 7.228197 7.207482 8.615474 8.618362 9.237461 7.242416 7.271091 7.516820 3.095773 3.288795 3.917934 3.094189 2.373773 2.614813 3.828995 3.169709 1.785855 1.783092 0.000000 1.892089 3.226461 1.029887 6.272750 4.381654 2.951821 2.181151 4.772562 5.233710 2.062911 2.559641 2.539492 3.942433 4.957151 3.905439 4.927188 2.727168 3.149460 3.923780 5.028613 3.297322 2.758159 2.483051 3.011718 4.603242 4.583191 5.877255 5.373958 6.268867 5.089976 0.000000 4.633213 2.381387 3.948750 2.713395 7.234871 5.935098 4.989169 8.146271 7.215450 2.594467 2.142051 3.413405 1.096426 2.200175 3.903984 3.454788 5.429795 6.698024 7.821276 7.890526 5.537039 6.367288 5.713296 4.702304 7.848079 8.402208 9.131762 6.781546 8.286836 6.851472 4.430331 0.000000 2.641200 5.862462 5.043063 4.626070 8.579667 7.048901 6.477488 9.061893 9.421764 4.781358 3.444110 2.163446 3.903626 3.449892 1.095754 2.176348 3.179921 4.289775 5.367823 8.996973 6.975430 6.637084 6.825147 7.064146 8.955945 8.678257 10.156714 9.308780 10.488543 9.327765 4.388700 4.999235 0.000000 4.619396 6.155408 6.260177 2.703552 10.003797 8.466029 7.718276 10.676510 10.538196 5.462946 3.947270 3.439939 3.445530 2.191976 2.172629 1.096520 5.234325 6.558783 7.720240 10.491974 8.200255 8.324114 8.208110 7.991029 10.478723 10.494462 11.770635 10.247311 11.641699 10.333696 5.948098 4.373243 2.507438 0.000000 6.257261 6.044892 7.012088 1.015349 10.645918 9.199431 8.330168 11.483334 10.830531 5.851357 4.577938 4.842790 3.369604 2.106586 4.070834 2.674432 6.947787 8.367715 9.578129 11.205357 8.790381 9.347458 8.937346 8.270445 11.206726 11.532878 12.533000 10.388027 11.919809 10.519618 7.055621 3.725779 4.796605 2.492606 0.000000 6.255814 4.862407 6.299915 1.015600 9.706549 8.367719 7.448806 10.619514 9.679816 4.996461 4.064824 4.829427 2.657130 2.102248 4.551560 3.375533 7.002741 8.406962 9.606153 10.315447 7.913098 8.708046 8.120163 7.188982 10.308317 10.822924 11.617834 9.182089 10.739583 9.312282 6.589763 2.493931 5.514658 3.715642 1.744096 0.000000 2.132061 5.705953 4.433071 6.278336 7.034694 5.575933 5.594084 7.615787 8.100820 4.593216 3.849120 2.703407 4.834644 4.987384 2.937214 4.160689 1.107495 2.127292 3.258532 7.174912 5.424623 4.924600 6.064779 6.383894 7.817906 7.111628 8.636931 7.975780 9.079680 8.301423 3.719757 5.763793 2.674702 4.752549 6.672904 6.979238 0.000000 2.133620 4.391648 3.193919 6.267312 5.436603 3.965621 4.169322 6.228502 6.414801 3.413740 3.203618 2.673830 4.350551 4.975432 3.577756 4.641959 1.109190 2.125467 3.248589 5.562755 3.670523 3.457284 4.837432 4.900531 6.501146 5.885688 7.230596 6.216934 7.396063 6.683354 2.767385 5.033320 3.830166 5.497789 6.889987 6.742721 1.799797 0.000000 4.507098 7.688742 5.547141 10.094784 5.982460 5.221535 5.792780 5.843735 7.496265 6.616094 6.751840 5.905222 8.114723 8.710513 6.674064 8.052915 3.771733 2.307232 1.075129 5.875329 5.672491 4.116339 5.723146 6.880607 6.300438 4.871277 6.588841 7.845035 8.130659 7.890483 4.761572 8.826724 6.350817 8.746824 10.637216 10.658904 4.289807 4.280334 0.000000 0.5368808 0.1985133 0.1504930 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= 222 222 222 222 223 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10371 LenP2D= 32756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.09D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 223 223 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -841.958353339186 -841.966485185294 -0.008131846108 -842.188789448858 -0.222304263564 -841.550549215750 0.638240233109 -842.304512080384 -0.753962864635 -842.357654623135 -0.053142542751 -842.361041149132 -0.003386525997 -842.361082833613 -0.000041684481 -842.361124428408 -0.000041594795 -842.361128640518 -0.000004212110 -842.361060186676 0.000068453842 -842.361059842325 0.000000344351 -842.361060478935 -0.000000636610 -842.361060532954 -0.000000054019 -842.361060570580 -0.000000037626 -842.361060572487 -0.000000001907 -842.361060572580 -0.000000000093 -842.361060572584 -0.000000000004 -842.361060573 18 8.389361305603e+02 -4.767565688201e+03 1.684152683735e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.21830591e-01 -8.10490356e-01 3.52283456e-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 8 8 7 7 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 -0.007655256 -0.006810331 -0.010718495 -0.008144255 0.057988606 0.036623247 -0.010385787 0.003666198 0.000925771 -0.007060089 -0.006073098 0.007221537 -0.003517266 -0.007090128 0.006223240 -0.001951496 -0.004177421 0.003666883 0.005717528 0.006437930 -0.004347683 -0.002570107 -0.001237041 -0.001003079 -0.001079684 0.001921772 0.002947249 0.002427812 -0.049878119 -0.036105261 -0.005499254 0.000751256 0.000329595 0.008211699 -0.001214826 -0.005685262 0.007000762 0.005233226 0.002197177 0.010218423 0.012518456 -0.004912772 -0.001519626 -0.002715439 0.001191960 0.006255612 0.001230006 0.000666239 0.007020219 0.003112976 0.001101470 0.026824358 0.014660661 0.017759068 -0.015610919 -0.010883033 -0.004024405 0.002629941 0.003916734 -0.003897367 0.001280328 0.001740519 -0.000048453 0.000160693 0.000654226 -0.001756015 0.001503988 -0.001067253 0.003431725 0.005010119 -0.009235262 -0.003215895 0.002255706 0.004819740 -0.003873867 0.001369134 -0.007297970 -0.002331763 -0.006842916 0.001201646 0.000477468 0.002893581 0.000536307 0.006205253 -0.007183376 0.000869791 0.000466644 0.002290766 0.003962276 -0.004951445 0.005068190 0.000979187 0.001555368 -0.000881867 0.001202008 0.000395814 -0.000325954 -0.003294007 -0.000823753 0.005571983 -0.000980274 -0.000597330 0.010965500 -0.005416527 -0.001968855 -0.003466577 0.010798968 -0.000770177 -0.003004352 0.000412294 0.004049909 -0.000459600 -0.003146261 0.002040312 -0.027517961 -0.018097795 -0.008444051 0.057988606 0.010770625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.379485095741 -842.379502313109 -0.000017217369 -842.379501426918 0.000000886191 -842.379502514693 -0.000001087775 -842.379502521023 -0.000000006329 -842.379502534353 -0.000000013330 -842.379502535218 -0.000000000865 -842.379502535262 -0.000000000045 -842.379502535271 -0.000000000008 -842.379502535 9 8.380395387526e+02 -4.709642419896e+03 1.655805138220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13239 0.85934 0.94232 0.93634 1.17775 1.14825 1.08266 0.37281 0.33401 0.34566 1.13250 0.85922 0.96929 0.86112 1.29547 1.02754 1.05771 0.45987 0.24656 0.38870 1.15917 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0.93776 0.77526 0.00385 0.18020 0.25028 1.17432 0.81415 0.74515 0.54349 0.92818 0.89323 0.80844 0.18227 0.06951 0.26204 1.17439 0.81413 0.74543 0.66272 0.92224 0.88532 0.79761 0.13907 0.12622 0.10047 1.17455 0.81400 0.76159 0.26589 0.87675 0.85145 0.81045 0.01035 0.06181 0.16557 1.17456 0.81410 0.74410 0.56022 0.90555 0.86769 0.76906 0.19257 0.20576 0.22748 0.51741 0.28407 0.51345 0.27009 0.51367 0.29141 0.51611 0.25773 0.50979 0.23120 0.51191 0.27587 0.51133 0.27723 0.51115 0.27562 0.51081 0.26883 0.51126 0.28116 0.51164 0.27327 0.47727 0.16304 0.50651 0.21749 0.51252 0.24608 0.51458 0.26316 0.49576 0.19816 0.49413 0.19068 0.50846 0.24858 0.50648 0.24656 0.49762 0.22156 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 O O N N 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 -0.331549 -0.298001 -0.392414 -0.705111 -0.022549 -0.374805 -0.408226 -0.716006 -0.710669 0.110308 0.163988 0.211403 -0.570331 0.546491 -0.326958 -0.420783 -0.367600 0.207580 -0.461093 0.198524 0.216460 0.194923 0.226163 0.259015 0.212216 0.211433 0.213231 0.220360 0.207576 0.215090 0.359688 0.275995 0.241390 0.222264 0.306082 0.315197 0.242951 0.246955 0.280813 0.00000 8.82615759e-01 -9.48921039e-01 3.83431149e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2434 -2.4119 0.9746 3.4351 -79.7394 -111.5434 -117.9459 10.2028 4.0668 -2.3193 23.3369 -8.4672 -14.8697 10.2028 4.0668 -2.3193 192.6830 -43.8663 18.8541 32.3345 29.7648 16.9498 -0.5837 -1.1422 7.3890 2.7731 -5696.1185 -2293.5266 -318.1815 329.7003 21.5605 292.4043 9.5160 -24.3342 -14.2394 -1270.3983 -1277.6835 -482.5441 45.5312 41.8062 -5.8258 0 -842.3795025 8.007E-9 2.355E-5 17.3503776,-6.2951308,-11.0552468,7.5854956,3.0235967,-1.7243605 C01 [X(C15H20N2O2)] 0.8826158 -0.948921 0.3834311 @ -0.000036287 0.000009164 0.000039913 -0.000001873 0.000044872 0.000004044 -0.000021319 0.000056404 -0.000006715 0.000010524 0.000001480 -0.000003026 -0.000010034 -0.000001942 0.000019032 -0.000009509 -0.000010591 0.000019532 0.000045658 0.000019481 -0.000009932 -0.000006712 -0.000005803 -0.000004111 0.000000194 0.000003953 0.000001017 -0.000023604 -0.000102001 0.000031124 -0.000021612 0.000073450 -0.000027504 0.000049846 -0.000060311 -0.000011573 -0.000007946 -0.000004587 -0.000013194 0.000081724 0.000067828 0.000044978 -0.000015801 -0.000012955 0.000022796 -0.000005539 -0.000018112 -0.000015110 0.000031833 -0.000030717 -0.000068885 0.000010783 0.000009409 -0.000007080 -0.000017234 -0.000025661 0.000010830 0.000001893 -0.000001107 0.000002940 -0.000002837 -0.000005346 -0.000010960 0.000001949 0.000012318 -0.000006957 0.000008098 -0.000008162 0.000012929 -0.000011079 -0.000013622 -0.000004739 -0.000007769 -0.000001335 0.000003008 -0.000000351 -0.000002578 -0.000005569 0.000000860 -0.000008157 -0.000002729 -0.000002578 -0.000003882 0.000000126 -0.000001219 -0.000003576 0.000001093 0.000003260 -0.000000591 0.000006625 -0.000005035 -0.000008901 -0.000007346 -0.000011837 0.000003352 -0.000009048 0.000006499 -0.000000614 -0.000011670 0.000002900 0.000014168 -0.000004139 -0.000027246 0.000011056 0.000000124 -0.000001425 -0.000021359 0.000001164 -0.000016059 0.000012923 0.000007963 -0.000002617 0.000000879 0.000012179 0.000011501 0.000011174 -0.000011130 240.17269999999985 AuxInfo=1/0/N:19,8,9,18,16,15,6,7,17,13,5,14,11,12,10,4,3,2,1/E:(2,3)/CRV:1.2,4.2,5.3,6.3,10.3,12.3,13.3,14.3,15.3,18.1/rA:39OO1NNCCCCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s5;s5;s2s3;s10;s1s11;s11;s4s13;s12;s14s15;s1;s17;s18;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s13;s15;s16;s4;s4;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000207704 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:19,8,9,18,16,15,6,7,17,13,5,14,11,12,10,4,3,2,1/E:(2,3)/CRV:1.2,4.2,5.3,6.3,10.3,12.3,13.3,14.3,15.3,18.1/rA:39OO1NNCCCCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s5;s5;s2s3;s10;s1s11;s11;s4s13;s12;s14s15;s1;s17;s18;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s13;s15;s16;s4;s4;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24232.inp" -scrdir="/scratch/" chk=000207704-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 000207704 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000097 0.000026 0.081210 0.027603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.106648e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1373.4182193144 230 536 230 70 70 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 39 39 39 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 0 240.17269999999985 AuxInfo=1/0/N:19,8,9,18,16,15,6,7,17,13,5,14,11,12,10,4,3,2,1/E:(2,3)/CRV:1.2,4.2,5.3,6.3,10.3,12.3,13.3,14.3,15.3,18.1/rA:39OO1NNCCCCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s5;s5;s2s3;s10;s1s11;s11;s4s13;s12;s14s15;s1;s17;s18;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s13;s15;s16;s4;s4;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.323879 0.000000 2.734071 2.332943 0.000000 5.675183 5.048569 6.138613 0.000000 6.012013 4.934254 3.909431 9.718251 0.000000 4.519752 3.780847 2.503007 8.300143 1.555261 0.000000 4.034706 2.866432 1.470439 7.410832 2.618851 1.550165 0.000000 6.427559 5.900819 4.498143 10.577164 1.549122 2.579554 3.184288 0.000000 6.966423 4.837767 4.510897 9.852177 1.548935 2.578284 3.151834 2.553749 0.000000 3.062653 1.275856 1.379238 4.925168 4.849116 3.465334 2.497889 5.655803 5.142216 0.000000 2.495403 2.434297 2.463204 3.747190 6.193393 4.710935 3.853381 6.943008 6.617076 1.520081 0.000000 1.439296 3.751259 2.978274 4.236559 6.665762 5.129195 4.441760 7.263056 7.366171 2.623371 1.424734 0.000000 3.767668 2.803464 3.707588 2.445052 7.297868 5.877485 4.972426 8.132905 7.507035 2.484542 1.412968 2.436517 0.000000 4.280258 4.220986 4.926151 1.394938 8.607742 7.139282 6.278669 9.408423 8.894075 3.822092 2.477846 2.841650 1.420340 0.000000 2.447694 4.889902 4.380022 3.732398 8.061344 6.518145 5.847142 8.647668 8.761230 3.894718 2.459692 1.410290 2.808155 2.453218 0.000000 3.747794 5.085888 5.184723 2.454266 8.933774 7.403220 6.636417 9.624274 9.446309 4.366794 2.850825 2.449284 2.447059 1.426389 1.406588 0.000000 1.499178 4.973388 3.456088 6.410521 5.965528 4.507946 4.533643 6.520172 7.053699 3.828637 3.397773 2.442781 4.600455 5.056547 3.188857 4.458980 0.000000 2.415249 5.888979 3.978687 7.827384 5.684008 4.432844 4.710111 5.988934 6.992866 4.748286 4.619309 3.709425 5.923404 6.454854 4.480724 5.822431 1.464702 0.000000 3.499550 6.809983 4.739848 9.036012 5.726518 4.727976 5.186883 5.794959 7.170052 5.704226 5.740795 4.869718 7.084050 7.655944 5.642138 7.008542 2.696635 1.232128 0.000000 6.462830 5.650255 4.649034 10.299986 1.111034 2.146956 3.528574 2.157641 2.159225 5.544729 6.799114 7.179572 7.914521 9.178892 8.536673 9.445250 6.159233 5.769649 5.706690 0.000000 4.632946 3.445595 2.738637 7.887350 2.186275 1.108138 2.163794 3.525211 2.815959 3.306035 4.501456 5.035359 5.541264 6.795478 6.373658 7.144894 4.447039 4.610391 5.071548 2.446137 0.000000 4.054846 4.444066 2.712231 8.513194 2.183159 1.110343 2.177945 2.795389 3.524457 3.838335 4.827223 4.928998 6.121306 7.259306 6.265161 7.307874 3.850880 3.504821 3.662965 2.455443 1.782974 0.000000 4.345832 3.732828 2.102395 8.045972 2.858168 2.196439 1.106150 2.840322 3.490969 3.272520 4.491664 4.919076 5.642319 6.890039 6.289342 7.153938 4.988826 4.948984 5.249331 3.854264 3.090544 2.559615 0.000000 4.809561 2.407944 2.079038 7.300804 2.912296 2.194346 1.102769 3.631716 2.860919 2.554651 4.055634 4.938036 4.927288 6.315008 6.306762 6.897086 5.374847 5.712876 6.255360 3.876455 2.493105 3.097090 1.791961 0.000000 6.367511 5.646571 4.283643 10.293904 2.208688 2.917095 2.946241 1.106140 2.810992 5.425752 6.732611 7.121250 7.872741 9.158426 8.500803 9.424343 6.711723 6.287549 6.185182 3.094997 3.927590 3.261467 2.315020 3.280611 0.000000 6.044232 6.290811 4.550003 10.676769 2.206406 2.790985 3.471689 1.106637 3.523914 5.828455 6.955570 7.055489 8.244012 9.431185 8.390301 9.481712 6.041533 5.304770 4.942140 2.533998 3.787634 2.550390 3.048504 4.184183 1.789391 0.000000 7.519613 6.833968 5.576140 11.613322 2.199517 3.536307 4.219630 1.106000 2.816948 6.688360 8.011740 8.359991 9.172085 10.468798 9.746221 10.714675 7.551678 6.953682 6.658711 2.476709 4.357806 3.773987 3.879689 4.528234 1.781623 1.789219 0.000000 6.990416 4.464942 4.566939 9.406675 2.205419 2.786178 3.415831 3.523054 1.105854 4.940025 6.382361 7.232325 7.148080 8.527065 8.585859 9.164941 6.992018 7.104618 7.415988 2.537795 2.571875 3.794342 4.040842 2.980881 3.827208 4.382252 3.837297 0.000000 7.998669 5.912206 5.587245 10.937263 2.199798 3.535535 4.195230 2.818512 1.106116 6.247322 7.722790 8.452558 8.605408 9.995343 9.850224 10.550486 8.030039 7.859374 7.917809 2.477696 3.789164 4.357427 4.393550 3.919131 3.171784 3.838136 2.629953 1.790149 0.000000 6.922869 4.493219 4.296661 9.528227 2.208100 2.915263 2.909596 2.810733 1.105981 4.873766 6.387009 7.228198 7.207482 8.615474 8.618362 9.237462 7.242416 7.271091 7.516820 3.095773 3.288796 3.917935 3.094189 2.373773 2.614814 3.828995 3.169709 1.785855 1.783092 0.000000 1.892089 3.226461 1.029887 6.272750 4.381655 2.951821 2.181151 4.772562 5.233710 2.062911 2.559641 2.539491 3.942433 4.957151 3.905439 4.927189 2.727168 3.149460 3.923780 5.028613 3.297323 2.758160 2.483051 3.011719 4.603242 4.583191 5.877255 5.373958 6.268867 5.089976 0.000000 4.633214 2.381388 3.948750 2.713395 7.234872 5.935099 4.989169 8.146271 7.215451 2.594467 2.142051 3.413405 1.096426 2.200174 3.903984 3.454787 5.429795 6.698024 7.821276 7.890526 5.537039 6.367289 5.713296 4.702305 7.848079 8.402209 9.131762 6.781546 8.286837 6.851473 4.430331 0.000000 2.641199 5.862462 5.043063 4.626069 8.579667 7.048902 6.477487 9.061893 9.421764 4.781358 3.444110 2.163446 3.903626 3.449891 1.095754 2.176348 3.179921 4.289775 5.367823 8.996973 6.975430 6.637084 6.825147 7.064146 8.955944 8.678257 10.156714 9.308780 10.488543 9.327765 4.388700 4.999235 0.000000 4.619395 6.155408 6.260177 2.703552 10.003798 8.466029 7.718276 10.676510 10.538196 5.462946 3.947270 3.439939 3.445530 2.191976 2.172629 1.096519 5.234324 6.558783 7.720239 10.491974 8.200254 8.324114 8.208109 7.991029 10.478723 10.494462 11.770635 10.247311 11.641699 10.333696 5.948097 4.373243 2.507438 0.000000 6.257261 6.044892 7.012088 1.015349 10.645918 9.199432 8.330168 11.483334 10.830531 5.851357 4.577938 4.842790 3.369604 2.106586 4.070834 2.674431 6.947787 8.367715 9.578129 11.205356 8.790380 9.347459 8.937346 8.270445 11.206726 11.532878 12.533000 10.388026 11.919809 10.519618 7.055621 3.725778 4.796605 2.492606 0.000000 6.255814 4.862407 6.299915 1.015601 9.706549 8.367720 7.448805 10.619514 9.679815 4.996460 4.064824 4.829428 2.657129 2.102249 4.551559 3.375533 7.002740 8.406962 9.606152 10.315447 7.913097 8.708046 8.120163 7.188981 10.308317 10.822923 11.617833 9.182089 10.739583 9.312282 6.589763 2.493930 5.514657 3.715642 1.744096 0.000000 2.132061 5.705954 4.433071 6.278336 7.034695 5.575934 5.594084 7.615788 8.100821 4.593216 3.849121 2.703407 4.834645 4.987384 2.937214 4.160689 1.107495 2.127292 3.258532 7.174913 5.424623 4.924601 6.064778 6.383895 7.817906 7.111629 8.636932 7.975780 9.079680 8.301424 3.719757 5.763793 2.674702 4.752548 6.672904 6.979238 0.000000 2.133621 4.391648 3.193920 6.267311 5.436603 3.965622 4.169322 6.228502 6.414802 3.413741 3.203619 2.673830 4.350552 4.975432 3.577756 4.641959 1.109190 2.125467 3.248590 5.562755 3.670523 3.457285 4.837433 4.900531 6.501146 5.885688 7.230597 6.216934 7.396063 6.683355 2.767386 5.033320 3.830166 5.497788 6.889987 6.742721 1.799797 0.000000 4.507098 7.688742 5.547141 10.094784 5.982460 5.221534 5.792780 5.843735 7.496265 6.616094 6.751840 5.905221 8.114723 8.710512 6.674065 8.052916 3.771734 2.307232 1.075129 5.875328 5.672491 4.116339 5.723146 6.880607 6.300438 4.871277 6.588841 7.845034 8.130658 7.890483 4.761572 8.826724 6.350817 8.746823 10.637217 10.658904 4.289807 4.280334 0.000000 C15H20N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:19,8,9,18,16,15,6,7,17,13,5,14,11,12,10,4,3,2,1/E:(2,3)/CRV:1.2,4.2,5.3,6.3,10.3,12.3,13.3,14.3,15.3,18.1/rA:39OO1NNCCCCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s5;s5;s2s3;s10;s1s11;s11;s4s13;s12;s14s15;s1;s17;s18;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s13;s15;s16;s4;s4;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5368808 0.1985133 0.1504930 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= 11935 NPrTT= 60490 LenC2= 10371 LenP2D= 32756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.09D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 223 223 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -841.989900147526 -841.939131827816 0.050768319710 -842.180149427575 -0.241017599758 -842.193170139255 -0.013020711680 -842.340114700225 -0.146944560970 -842.376611551186 -0.036496850961 -842.378231590672 -0.001620039486 -842.379393498510 -0.001161907839 -842.379519399482 -0.000125900972 -842.379528396248 -0.000008996766 -842.379507286295 0.000021109953 -842.379507107295 0.000000178999 -842.379507553942 -0.000000446647 -842.379507585978 -0.000000032035 -842.379507623421 -0.000000037444 -842.379507628083 -0.000000004661 -842.379507628221 -0.000000000138 -842.379507628212 0.000000000009 -842.379507628232 -0.000000000020 -842.379507628 19 8.380395012645e+02 -4.709642341738e+03 1.655805113531e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 939524096 MDV= 586480730 LenX= 586480730 LenY= 586427389 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037436. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 4.35D+02 1.08D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.54D+02 2.65D+00. 117 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 8.40D-01 1.68D-01. 117 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.68D-04 2.09D-03. 70 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 4.28D-08 1.65D-05. 6 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 4.65D-12 2.55D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.46D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 546 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.997 -31.978 200.886 -8.318 9.624 106.962 420.111 -70.861 394.502 -26.511 39.693 179.631 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2999.700S 2017-11-13T09:11:53.000+01:00 -18.79343 -18.71355 -14.01096 -14.00426 -9.98699 -9.98607 -9.95660 -9.95582 -9.93049 -9.92269 -9.91983 -9.91545 -9.91217 -9.90972 -9.89975 -9.89748 -9.88437 -9.87648 -9.87276 -0.96152 -0.92538 -0.84443 -0.82423 -0.76919 -0.72330 -0.72169 -0.69174 -0.66718 -0.65140 -0.63737 -0.60562 -0.58718 -0.55864 -0.54945 -0.51720 -0.49738 -0.49339 -0.48516 -0.47942 -0.46926 -0.44199 -0.43790 -0.43315 -0.41359 -0.39854 -0.39286 -0.38444 -0.38140 -0.37489 -0.36645 -0.35540 -0.34628 -0.34397 -0.33496 -0.32160 -0.31920 -0.31849 -0.31433 -0.29595 -0.27729 -0.27345 -0.27300 -0.26815 -0.26012 -0.25783 -0.23387 -0.22619 -0.19710 -0.19011 -0.17535 -0.06185 -0.04129 -0.02114 -0.00367 0.02814 0.05440 0.08153 0.08274 0.08574 0.08901 0.09571 0.10007 0.10442 0.10731 0.11220 0.12138 0.13444 0.13912 0.14240 0.14329 0.15347 0.16141 0.16319 0.16601 0.16857 0.17179 0.18281 0.18641 0.18817 0.19704 0.20267 0.20620 0.21247 0.21841 0.22117 0.22807 0.23141 0.23469 0.24392 0.25399 0.26779 0.27116 0.28127 0.28226 0.28939 0.29049 0.29443 0.29897 0.30493 0.31263 0.32797 0.33058 0.33553 0.34227 0.34830 0.35628 0.36167 0.36608 0.37013 0.37901 0.38594 0.39197 0.39740 0.40303 0.40446 0.42218 0.42523 0.43039 0.43546 0.43821 0.44932 0.45516 0.46273 0.46739 0.47474 0.47842 0.48634 0.50074 0.50662 0.51957 0.52806 0.54358 0.55446 0.56778 0.61116 0.62437 0.62764 0.64615 0.65194 0.67092 0.68572 0.69328 0.74283 0.74854 0.76255 0.80397 0.80907 0.82597 0.83790 0.84691 0.85449 0.88993 0.90475 0.92100 0.92896 0.94256 0.94567 0.95669 0.95958 0.98068 0.98505 1.00718 1.02640 1.03969 1.04888 1.05385 1.05871 1.07093 1.07865 1.10792 1.12366 1.13061 1.13513 1.14953 1.16565 1.17264 1.19064 1.20696 1.21741 1.26410 1.27402 1.30842 1.31779 1.33292 1.35095 1.37596 1.41177 1.45292 1.52160 1.71212 1.75208 22.28320 22.35698 22.49785 22.52292 22.57765 22.59071 22.59671 22.61387 22.63555 22.66026 22.67432 22.68449 22.70816 22.73906 22.78540 31.49088 31.53254 41.54461 41.58737 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 O O N N 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 -0.331552 -0.298009 -0.392424 -0.705116 -0.022601 -0.374754 -0.408217 -0.716000 -0.710678 0.110321 0.163964 0.211451 -0.570315 0.546501 -0.326968 -0.420811 -0.367606 0.207567 -0.461085 0.198534 0.216457 0.194911 0.226161 0.259003 0.212218 0.211434 0.213233 0.220367 0.207580 0.215092 0.359688 0.275994 0.241387 0.222269 0.306081 0.315198 0.242956 0.246955 0.280814 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 O O N N C C C C C C C C C C C C C C C -0.331552 -0.298009 -0.032736 -0.083837 0.175933 0.036614 0.076947 -0.079116 -0.067638 0.110321 0.163964 0.211451 -0.294321 0.546501 -0.085581 -0.198542 0.122306 0.207567 -0.180271 0.00000 8.95906503e-01 9.32661800e-01 -3.92334285e-01 2.60997316e+02 -3.19775294e+01 2.00886434e+02 -8.31842468e+00 9.62402507e+00 1.06961657e+02 -14.3517 -6.7433 -0.0006 -0.0001 0.0002 3.8172 5.8886 21.5377 30.2901 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.6746 21.2206 30.1872 33.3331 46.8630 63.0936 87.4202 96.7061 133.5342 149.0602 167.3230 175.4683 213.9756 218.0673 241.2892 271.0549 305.7917 314.5144 332.4594 347.3006 360.4537 362.8638 367.9164 388.0352 389.9747 416.9743 431.4024 457.8523 517.4386 538.4128 559.5961 585.3298 635.6183 664.9755 682.3179 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