Gaussian 09 GINC-KIMIK2026 CBGUSER 000179013 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 246.20199999999988 0 1 AuxInfo=1/0/N:15,11,20,18,19,7,16,17,8,9,5,14,10,12,13,6,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.2,14.2,15.3,18.1,19.1/rA:41NN1N1CCCCCCCCC2C3C2CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s5;s6s7;s4;s1;s9;s2s4;s10;s3s6;s11;s13;s13;s16;s17;s18s19;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14636.inp" -scrdir="/scratch/" chk=000179013.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 000179013 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 15 15 15 16 16 17 17 18 18 19 19 20 4 6 10 12 14 5 9 12 7 21 22 8 14 23 8 24 25 26 27 11 28 29 13 30 31 15 32 33 16 17 34 35 36 18 37 19 38 20 39 20 40 41 1.4848 1.4782 1.4639 1.1601 1.1601 1.5519 1.5469 1.4833 1.5252 1.0962 1.0988 1.5354 1.4777 1.094 1.5228 1.0962 1.0961 1.0986 1.0973 1.5178 1.0962 1.0982 1.5013 1.0938 1.0981 1.5204 1.0933 1.0946 1.39 1.39 1.095 1.0948 1.0948 1.3948 1.0866 1.3949 1.0852 1.3947 1.0862 1.395 1.0861 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 6 1 1 1 5 5 9 4 4 4 7 7 21 1 1 1 8 8 14 5 5 5 8 8 24 6 6 6 7 7 26 4 4 4 11 11 28 1 1 1 13 13 30 9 9 9 15 15 32 10 10 16 11 11 11 34 34 35 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 10 10 5 9 12 9 12 12 7 21 22 21 22 22 8 14 23 14 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 28 29 28 29 29 13 30 31 30 31 31 15 32 33 32 33 33 16 17 17 34 35 36 35 36 36 18 37 37 19 38 38 20 39 39 20 40 40 19 41 41 116.208 115.6203 112.1937 109.7658 110.7227 112.9687 106.5128 109.1943 107.4457 113.3505 112.0235 110.0943 105.2726 108.3568 107.4482 111.4105 114.2844 109.8954 110.4739 102.4584 107.5904 109.9112 110.4629 109.7111 110.3558 109.6664 106.6789 112.3164 109.0412 110.82 108.5749 109.3545 106.5418 110.5575 111.6581 110.4191 107.0027 109.9042 107.1857 111.9726 112.1789 111.9424 105.7772 109.9638 104.5883 110.5525 112.2219 112.3859 105.508 107.9863 107.8581 119.6445 119.6539 120.7016 111.1461 111.0864 110.2948 108.3094 107.9634 107.9201 119.6496 121.025 119.3252 119.6445 121.6827 118.644 120.0037 120.0021 119.9941 119.9992 120.0184 119.9808 120.0013 120.0021 119.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A76 A77 A78 A79 2 3 2 3 12 14 12 14 4 6 4 6 3 2 3 2 -1 -1 -2 -2 180.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9953 180.0079 180.0123 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 6 6 6 10 10 10 4 4 4 10 10 10 4 4 4 6 6 6 1 1 1 9 9 9 12 12 12 1 1 1 5 5 5 12 12 12 4 4 4 21 21 21 22 22 22 1 1 1 14 14 14 23 23 23 5 5 5 24 24 24 25 25 25 4 4 4 28 28 28 29 29 29 1 1 30 30 31 31 9 9 9 32 32 32 33 33 33 10 10 17 17 10 10 16 16 13 13 37 37 13 13 38 38 16 16 39 39 17 17 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 9 12 5 9 12 8 14 23 8 14 23 13 30 31 13 30 31 7 21 22 7 21 22 7 21 22 11 28 29 11 28 29 11 28 29 8 24 25 8 24 25 8 24 25 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 15 32 33 15 32 33 15 32 33 16 17 16 17 16 17 34 35 36 34 35 36 34 35 36 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18 41 51.375 168.6889 -70.7481 -173.9581 -56.6442 63.9187 -52.4781 73.6147 -165.3291 171.3576 -62.5496 58.5066 163.5613 44.804 -72.4199 -60.0015 -178.7588 64.0172 -51.8765 -170.8316 69.6705 -171.7908 69.2541 -50.2438 72.4678 -46.4873 -165.9852 -174.6308 66.3599 -52.7877 -55.3376 -174.347 66.5055 61.5739 -57.4354 -176.583 54.1142 -67.8941 174.7773 176.8846 54.8762 -62.4523 -68.4014 169.5903 52.2617 52.6387 -67.7544 175.2786 -75.527 164.0799 47.1129 170.0887 49.6956 -67.2714 -53.8418 66.8206 -177.3053 68.2302 -171.1074 -55.2333 -174.5319 -53.8695 62.0046 -179.1384 63.3692 -58.4023 -57.3447 -174.8371 63.3914 58.7159 -58.7765 179.452 -89.9749 90.0069 32.5048 -147.5133 144.9067 -35.1114 -59.5561 61.1176 -179.2656 61.9908 -177.3354 -57.7187 177.1213 -62.2049 57.4118 179.9947 0.1634 0.0131 -179.8183 -179.982 1.9968 -0.0003 -178.0215 -0.015 -179.985 179.8192 -0.1508 -0.0106 -179.5592 178.0708 -1.4778 0.0043 179.9135 179.9743 -0.1165 0.0085 -179.9007 179.5573 -0.3519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 242 246 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 12007 LenP2D= 38794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.24D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00245 0.00379 0.00496 0.00517 0.00647 0.00721 0.00898 0.01515 0.01667 0.02154 0.02156 0.02157 0.02161 0.02168 0.02178 0.02193 0.02208 0.02386 0.02825 0.03420 0.03780 0.04072 0.04553 0.04755 0.04859 0.04887 0.04953 0.04991 0.05213 0.05383 0.05478 0.05570 0.05600 0.05852 0.05954 0.06405 0.07116 0.07253 0.07799 0.07856 0.07964 0.08078 0.08249 0.08527 0.08715 0.09350 0.09625 0.09685 0.10350 0.11783 0.12078 0.12448 0.13471 0.15180 0.15331 0.15806 0.15893 0.15994 0.15998 0.16000 0.16002 0.16033 0.16123 0.18407 0.18992 0.21288 0.21551 0.21993 0.21999 0.22876 0.23754 0.24563 0.25398 0.26623 0.27703 0.28508 0.28601 0.29886 0.30163 0.30469 0.30809 0.32501 0.33506 0.33741 0.33838 0.33864 0.33933 0.33994 0.34062 0.34116 0.34138 0.34163 0.34231 0.34253 0.34273 0.34300 0.34317 0.34343 0.34436 0.34912 0.35210 0.35258 0.35271 0.35306 0.35351 0.36390 0.37666 0.41744 0.42326 0.42844 0.46412 0.46590 0.47012 0.47636 1.20633 1.27868 RFO step: Lambda=-3.35739635D-08. 1 2 0.00080164 0.00000034 0.00000019 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.84486 2.81837 2.83042 2.25652 2.25598 2.95256 2.96665 2.84170 2.90760 2.08455 2.09364 2.92348 2.83622 2.09202 2.90590 2.09329 2.08880 2.09078 2.08716 2.92241 2.08933 2.09347 2.88189 2.08212 2.10475 2.91831 2.09002 2.09356 2.68205 2.67602 2.09088 2.09019 2.08774 2.66753 2.07205 2.67331 2.07278 2.67579 2.07117 2.67045 2.07041 2.07066 2.04252 2.02086 1.94246 1.91172 1.91457 1.95163 1.90253 1.90446 1.87813 1.98411 1.89441 1.86381 1.92363 1.91381 1.88050 1.95858 1.99130 1.84344 1.92930 1.89334 1.83936 1.91024 1.92556 1.91316 1.92184 1.92715 1.86559 1.92602 1.87827 1.90542 1.92114 1.94689 1.88434 2.01039 1.91606 1.86066 1.87162 1.92584 1.87544 1.95544 1.88066 1.94402 1.89602 1.91597 1.86872 1.94366 1.92728 1.91285 1.90476 1.90725 1.86632 2.10064 2.10531 2.07688 1.94204 1.93837 1.93899 1.88052 1.88094 1.88030 2.10396 2.07671 2.10245 2.10430 2.08598 2.09289 2.09661 2.09356 2.09301 2.09625 2.09121 2.09572 2.08835 2.09738 2.09745 3.15504 3.17475 3.10937 3.17173 0.83176 2.91930 -1.28164 -3.10628 -1.01874 1.06351 -0.88953 1.32206 -2.94933 3.01473 -1.05686 0.95494 2.84936 0.76469 -1.28003 -1.04473 -3.12940 1.10907 -0.88028 -3.02758 1.23259 -2.97519 1.16069 -0.86233 1.26141 -0.88589 -2.90891 -3.00963 1.15927 -0.86703 -0.91648 -3.03076 1.22612 1.14672 -0.96756 -2.99386 0.99146 -1.12584 3.10748 3.12267 1.00537 -1.04449 -1.09318 3.07270 1.02284 0.94532 -1.15125 3.09100 -1.29926 2.88736 0.84642 2.97528 0.87872 -1.16222 -0.99575 1.07482 -3.11703 1.12380 -3.08881 -0.99747 -3.10329 -1.03272 1.05862 -3.00558 1.15849 -0.89310 -0.86732 -2.98644 1.24516 1.17021 -0.94891 -3.00050 -0.95415 2.21606 1.12148 -1.99149 -3.12365 0.04656 -1.02697 1.06788 -3.12277 1.10522 -3.08312 -0.99058 3.14047 -1.04787 1.04467 -3.10921 0.04473 0.00423 -3.12502 3.10677 -0.04151 -0.00660 3.12831 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0.00001 0.00003 0.00001 0.00001 -0.00002 0.00010 -0.00001 0.00004 0.00002 0.00000 0.00002 0.00000 -0.00004 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00006 0.00011 0.00009 -0.00005 0.00012 -0.00012 -0.00004 -0.00001 0.00000 -0.00003 0.00004 0.00005 -0.00004 -0.00002 0.00010 0.00014 0.00002 -0.00010 -0.00005 -0.00014 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00004 0.00003 -0.00003 -0.00007 0.00001 -0.00003 0.00005 0.00004 0.00000 0.00001 0.00003 -0.00006 0.00005 0.00003 -0.00006 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00003 0.00003 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00008 -0.00002 -0.00017 -0.00035 -0.00048 -0.00060 -0.00057 -0.00001 -0.00013 -0.00009 0.00048 0.00056 0.00048 0.00006 0.00013 0.00005 -0.00056 -0.00065 -0.00056 -0.00008 -0.00017 -0.00008 0.00022 0.00018 0.00020 0.00030 0.00026 0.00028 0.00039 0.00035 0.00038 -0.00037 -0.00040 -0.00039 -0.00037 -0.00040 -0.00039 -0.00048 -0.00052 -0.00050 0.00007 0.00006 0.00006 0.00007 0.00006 0.00005 0.00005 0.00004 0.00003 -0.00020 -0.00017 -0.00015 -0.00040 -0.00037 -0.00035 -0.00015 -0.00012 -0.00010 -0.00008 -0.00007 -0.00011 -0.00007 -0.00005 -0.00010 -0.00008 -0.00007 -0.00012 -0.00011 -0.00009 -0.00010 -0.00010 -0.00008 -0.00009 -0.00005 -0.00003 -0.00004 0.00120 0.00122 0.00127 0.00129 0.00125 0.00126 -0.00041 -0.00039 -0.00041 -0.00041 -0.00039 -0.00041 -0.00042 -0.00040 -0.00042 0.00006 0.00009 0.00004 0.00007 -0.00007 -0.00011 -0.00005 -0.00009 0.00000 0.00000 -0.00004 -0.00003 0.00002 0.00001 0.00006 0.00005 -0.00003 0.00005 -0.00003 0.00005 0.00002 -0.00006 0.00003 -0.00005 2.84483 2.81829 2.83046 2.25653 2.25597 2.95255 2.96656 2.84171 2.90763 2.08456 2.09365 2.92346 2.83631 2.09201 2.90594 2.09331 2.08880 2.09080 2.08716 2.92237 2.08934 2.09348 2.88188 2.08215 2.10476 2.91831 2.09004 2.09356 2.68203 2.67601 2.09089 2.09020 2.08776 2.66754 2.07204 2.67330 2.07277 2.67579 2.07118 2.67045 2.07042 2.07066 2.04271 2.02092 1.94257 1.91180 1.91452 1.95175 1.90241 1.90442 1.87812 1.98411 1.89438 1.86385 1.92368 1.91377 1.88048 1.95867 1.99144 1.84345 1.92920 1.89329 1.83922 1.91022 1.92557 1.91318 1.92185 1.92713 1.86558 1.92602 1.87830 1.90543 1.92110 1.94693 1.88430 2.01032 1.91607 1.86063 1.87168 1.92588 1.87543 1.95545 1.88069 1.94396 1.89607 1.91600 1.86866 1.94366 1.92729 1.91286 1.90474 1.90726 1.86632 2.10066 2.10528 2.07690 1.94206 1.93840 1.93895 1.88050 1.88095 1.88029 2.10395 2.07672 2.10245 2.10430 2.08598 2.09288 2.09661 2.09356 2.09301 2.09625 2.09122 2.09571 2.08834 2.09739 2.09745 3.15496 3.17473 3.10920 3.17137 0.83128 2.91870 -1.28220 -3.10628 -1.01887 1.06342 -0.88905 1.32262 -2.94885 3.01479 -1.05673 0.95499 2.84880 0.76404 -1.28059 -1.04481 -3.12957 1.10899 -0.88006 -3.02740 1.23279 -2.97490 1.16095 -0.86205 1.26180 -0.88554 -2.90853 -3.01000 1.15886 -0.86742 -0.91685 -3.03116 1.22573 1.14624 -0.96808 -2.99436 0.99153 -1.12578 3.10754 3.12274 1.00543 -1.04444 -1.09313 3.07274 1.02287 0.94512 -1.15142 3.09084 -1.29966 2.88700 0.84607 2.97513 0.87859 -1.16233 -0.99583 1.07475 -3.11714 1.12374 -3.08887 -0.99758 -3.10338 -1.03279 1.05850 -3.00569 1.15840 -0.89320 -0.86741 -2.98652 1.24507 1.17016 -0.94894 -3.00054 -0.95295 2.21727 1.12276 -1.99021 -3.12240 0.04782 -1.02738 1.06749 -3.12318 1.10481 -3.08351 -0.99099 3.14005 -1.04827 1.04425 -3.10915 0.04482 0.00427 -3.12494 3.10670 -0.04162 -0.00665 3.12822 0.00094 3.13928 3.12997 -0.01487 0.00382 3.13995 -3.13102 0.00512 -0.00383 3.14040 3.14101 0.00205 0.00147 3.14043 -3.13465 0.00431 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.004049 0.000802 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.074845e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 15 15 15 16 16 17 17 18 18 19 19 20 4 6 10 12 14 5 9 12 7 21 22 8 14 23 8 24 25 26 27 11 28 29 13 30 31 15 32 33 16 17 34 35 36 18 37 19 38 20 39 20 40 41 1.5054 1.4914 1.4978 1.1941 1.1938 1.5624 1.5699 1.5038 1.5386 1.1031 1.1079 1.547 1.5009 1.1071 1.5377 1.1077 1.1053 1.1064 1.1045 1.5465 1.1056 1.1078 1.525 1.1018 1.1138 1.5443 1.106 1.1079 1.4193 1.4161 1.1064 1.1061 1.1048 1.4116 1.0965 1.4147 1.0969 1.416 1.096 1.4131 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 6 1 1 1 5 5 9 4 4 4 7 7 21 1 1 1 8 8 14 5 5 5 8 8 24 6 6 6 7 7 26 4 4 4 11 11 28 1 1 1 13 13 30 9 9 9 15 15 32 10 10 16 11 11 11 34 34 35 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 10 10 5 9 12 9 12 12 7 21 22 21 22 22 8 14 23 14 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 28 29 28 29 29 13 30 31 30 31 31 15 32 33 32 33 33 16 17 17 34 35 36 35 36 36 18 37 37 19 38 38 20 39 39 20 40 40 19 41 41 117.0279 115.7869 111.2949 109.5333 109.6967 111.8201 109.0067 109.1174 107.6091 113.6809 108.5419 106.7883 110.2161 109.6531 107.7447 112.2182 114.0929 105.6212 110.5406 108.4802 105.3874 109.4488 110.3265 109.6161 110.1132 110.4173 106.8902 110.3527 107.6167 109.1726 110.073 111.5488 107.9645 115.187 109.7824 106.6077 107.236 110.3426 107.4546 112.0387 107.754 111.384 108.6339 109.7768 107.0699 111.3636 110.4251 109.5983 109.1347 109.2776 106.9322 120.3577 120.6256 118.9967 111.2704 111.0604 111.096 107.7456 107.77 107.7333 120.548 118.9865 120.4617 120.5677 119.5176 119.9135 120.1268 119.9522 119.9207 120.1062 119.8173 120.0758 119.6534 120.1712 120.1752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 A77 A78 2 3 2 12 14 12 4 6 4 3 2 3 -1 -1 -2 180.7704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.8997 178.1537 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 6 6 6 10 10 10 4 4 4 10 10 10 4 4 4 6 6 6 1 1 1 9 9 9 12 12 12 1 1 1 5 5 5 12 12 12 4 4 4 21 21 21 22 22 22 1 1 1 14 14 14 23 23 23 5 5 5 24 24 24 25 25 25 4 4 4 28 28 28 29 29 29 1 1 30 30 31 31 9 9 9 32 32 32 33 33 33 10 10 17 17 10 10 16 16 13 13 37 37 13 13 38 38 16 16 39 39 17 17 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 9 12 5 9 12 8 14 23 8 14 23 13 30 31 13 30 31 7 21 22 7 21 22 7 21 22 11 28 29 11 28 29 11 28 29 8 24 25 8 24 25 8 24 25 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 15 32 33 15 32 33 15 32 33 16 17 16 17 16 17 34 35 36 34 35 36 34 35 36 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18 47.6565 167.2633 -73.4323 -177.9766 -58.3697 60.9347 -50.9665 75.7485 -168.984 172.7314 -60.5536 54.714 163.2565 43.8135 -73.3401 -59.8586 -179.3015 63.5449 -50.4363 -173.4675 70.6221 -170.466 66.5028 -49.4076 72.2735 -50.7577 -166.6681 -172.439 66.4213 -49.6772 -52.5103 -173.65 70.2516 65.7025 -55.4373 -171.5357 56.8067 -64.5061 178.0458 178.9159 57.6032 -59.845 -62.6344 176.0528 58.6047 54.1627 -65.9616 177.1011 -74.4421 165.4336 48.4963 170.471 50.3468 -66.5905 -57.0524 61.5826 -178.5925 64.3891 -176.9758 -57.151 -177.8057 -59.1706 60.6543 -172.207 66.3765 -51.1708 -49.6936 -171.1102 71.3425 67.048 -54.3685 -171.9159 -54.6688 126.9707 64.2563 -114.1042 -178.972 2.6675 -58.8408 61.185 -178.9214 63.3245 -176.6498 -56.7561 179.9357 -60.0385 59.8551 -178.1448 2.5628 0.2422 -179.0502 178.0046 -2.3785 -0.3779 179.2389 0.0541 179.8677 179.3361 -0.8503 0.2177 179.9056 -179.3976 0.2902 -0.2178 179.9283 179.9685 0.1147 0.0829 179.9367 -179.6041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.20199999999988 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1.17424 0.81416 0.72342 0.64075 0.87851 0.93585 0.86754 0.08635 0.18459 0.12858 1.17426 0.81408 0.72492 0.66014 0.89413 0.84491 0.94063 0.10261 0.09217 0.24517 1.17418 0.81402 0.72406 0.73841 0.87238 0.95225 0.86956 0.07339 0.20973 0.15310 1.17420 0.81421 0.72214 0.61504 0.86839 0.88895 0.93797 0.09922 0.07673 0.20993 1.17459 0.81355 0.77992 0.36832 0.81670 0.82863 0.89919 0.23696 0.20944 0.16551 1.17432 0.81386 0.75638 0.35571 0.90545 0.91044 0.80243 -0.17783 -0.14712 0.11307 1.17461 0.81362 0.78363 0.34290 0.78881 0.87059 0.88109 0.23123 0.18591 0.15746 1.17421 0.81431 0.72445 0.68403 0.92530 0.87613 0.92425 0.22496 0.13556 0.22500 1.17435 0.81399 0.75329 0.53451 0.92843 0.91470 0.79311 0.12688 0.17917 0.20594 1.17434 0.81395 0.75297 0.53674 0.92416 0.91850 0.80064 0.04905 0.20951 0.23953 1.17438 0.81410 0.75618 0.50933 0.91858 0.91687 0.79030 0.00034 0.12774 0.22722 1.17438 0.81409 0.75544 0.51321 0.92641 0.91308 0.78618 0.07279 0.10289 0.19402 1.17438 0.81413 0.75593 0.52029 0.93790 0.89764 0.78939 0.14643 0.00384 0.20104 0.51776 0.23704 0.51538 0.25598 0.51368 0.18149 0.51643 0.23315 0.51827 0.25253 0.51573 0.26010 0.51553 0.25664 0.51896 0.26536 0.51427 0.25078 0.52047 0.25540 0.51730 0.23057 0.52303 0.24743 0.51798 0.23049 0.51569 0.27511 0.51563 0.26989 0.51538 0.25962 0.52052 0.23891 0.52040 0.20175 0.52054 0.24714 0.52038 0.24216 0.52020 0.24343 1.2006 4.0960 5.1843 6.7154 -112.7064 -125.4477 -126.0815 -6.1216 -8.2077 -10.9013 8.7054 -4.0358 -4.6696 -6.1216 -8.2077 -10.9013 77.7562 29.8337 14.6360 22.5470 5.4895 34.4593 15.4491 5.6145 32.8232 23.7623 -4672.6250 -2341.2012 -895.1300 26.2137 3.6092 108.6885 -57.6277 -42.1121 -26.4830 -1167.7279 -1059.7442 -539.6004 19.6349 6.5082 -1.4221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.20199999999988 AuxInfo=1/0/N:15,11,20,18,19,7,16,17,8,9,5,14,10,12,13,6,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.2,14.2,15.3,18.1,19.1/rA:41NN1N1CCCCCCCCC2C3C2CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s5;s6s7;s4;s1;s9;s2s4;s10;s3s6;s11;s13;s13;s16;s17;s18s19;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.542245 0.000000 3.578101 3.714448 0.000000 1.505433 2.697463 4.140848 0.000000 2.506073 3.548084 4.688428 1.562429 0.000000 1.491418 4.046160 2.694010 2.555628 2.935647 0.000000 2.941823 3.986640 3.988176 2.596092 1.538637 2.532338 0.000000 2.522416 4.683022 3.558935 3.008461 2.511500 1.547038 1.537735 0.000000 2.514749 3.493438 5.559500 1.569885 2.550175 3.890586 3.944492 4.364241 0.000000 1.497795 3.830529 3.793425 2.543921 3.890460 2.467840 4.377089 3.850981 3.021248 0.000000 3.922028 3.845328 6.606645 2.631067 3.019063 5.152892 4.523120 5.342823 1.546472 4.514997 0.000000 2.492091 1.194101 3.663190 1.503762 2.498287 3.189881 3.151110 3.785488 2.480762 3.052019 3.091968 0.000000 2.506652 5.292835 4.387461 3.864042 4.986933 2.962655 5.266836 4.334842 4.269618 1.525031 5.811784 4.528647 0.000000 2.510863 3.603828 1.193813 3.247304 3.756680 1.500862 3.125866 2.505051 4.691279 2.992812 5.837213 3.170828 3.597199 0.000000 5.065382 5.038983 7.918295 3.980905 4.497543 6.430337 6.023309 6.732901 2.552731 5.357458 1.544303 4.413802 6.528634 7.157654 0.000000 3.053718 6.307204 5.501127 4.370479 5.244521 3.535843 5.599467 4.568959 4.545454 2.554972 6.058519 5.377372 1.419279 4.554462 6.652329 0.000000 3.651671 5.925998 4.389581 5.000895 6.144825 3.737452 6.218106 5.185936 5.527201 2.555645 7.044646 5.379576 1.416090 3.913027 7.756605 2.442996 0.000000 4.396052 7.640718 6.418063 5.759882 6.545788 4.621657 6.763309 5.567299 5.934555 3.854969 7.430567 6.747403 2.458354 5.552844 7.945708 1.411596 2.823298 0.000000 4.834055 7.331923 5.497830 6.255190 7.291033 4.781392 7.287908 6.087987 6.719298 3.857845 8.257525 6.752238 2.458478 5.043280 8.893470 2.823638 1.414654 2.445791 0.000000 5.138536 8.090118 6.421222 6.577443 7.467346 5.157277 7.530587 6.257820 6.894540 4.368287 8.428606 7.344637 2.843658 5.765292 8.979919 2.450308 2.450250 1.415969 1.413139 0.000000 3.448894 3.487536 5.317185 2.180400 1.103095 3.938939 2.181110 3.476948 2.817305 4.705858 2.693269 2.649506 5.932714 4.539664 4.198951 6.242007 7.076795 7.574268 8.279675 8.500768 0.000000 2.798452 4.542132 5.502399 2.160696 1.107908 3.328530 2.177499 2.769922 2.647495 4.174765 3.128785 3.423002 5.061610 4.453741 4.417955 5.013186 6.336905 6.247254 7.356095 7.321388 1.785841 0.000000 2.083046 5.009873 3.154858 3.443928 3.877642 1.107050 3.476370 2.169016 4.567012 2.609663 5.950111 4.172611 2.474873 2.088038 7.105673 2.886920 3.106026 3.750747 3.925532 4.201457 4.934037 4.052717 0.000000 3.331958 3.419903 3.411346 2.890384 2.185988 2.813698 1.107721 2.182471 4.351019 4.590137 4.847451 2.880097 5.598366 2.836136 6.384664 6.169954 6.385473 7.351449 7.537191 7.969005 2.511882 3.098684 3.843952 0.000000 3.954055 4.900599 4.906608 3.542179 2.175112 3.498323 1.105346 2.184568 4.716683 5.423868 5.073862 4.121404 6.236521 4.106854 6.548488 6.422815 7.208882 7.518414 8.204441 8.345886 2.514166 2.499982 4.321489 1.777728 0.000000 2.795401 5.484196 4.547728 3.367507 2.766529 2.157192 2.180962 1.106394 4.439519 4.117613 5.435760 4.459879 4.384991 3.428837 6.710621 4.264496 5.370873 5.169759 6.118683 6.034991 3.780727 2.563209 2.405555 3.098917 2.520671 0.000000 3.462786 5.323536 3.489351 4.021794 3.488655 2.176120 2.198208 1.104477 5.438995 4.638366 6.391020 4.584375 4.953903 2.656370 7.809764 5.228547 5.578848 6.055780 6.364735 6.582548 4.344707 3.790213 2.535944 2.525967 2.551398 1.788230 0.000000 2.814482 3.478395 5.636079 2.204959 3.512329 4.267203 4.780387 5.051567 1.105628 2.737231 2.151106 2.683288 4.004679 4.886315 2.675054 4.446987 5.145172 5.809936 6.362686 6.646255 3.782418 3.702405 4.838100 5.049217 5.653824 5.197713 6.084398 0.000000 2.630471 4.509352 6.068706 2.164706 2.826172 3.987303 4.176298 4.359185 1.107817 3.182641 2.193164 3.416683 4.107548 5.066899 2.864092 4.031279 5.478017 5.349624 6.512827 6.462818 3.290139 2.481534 4.467107 4.813706 4.847287 4.159160 5.459780 1.784502 0.000000 2.112777 3.972505 4.750063 2.660684 4.119230 3.404513 4.936722 4.628086 2.522040 1.101813 3.968635 3.199925 2.147903 3.990865 4.554319 2.865304 3.219657 4.178255 4.430769 4.817962 4.791711 4.302583 3.609424 5.200595 5.944646 4.782742 5.525842 1.942796 2.681130 0.000000 2.168047 3.334799 3.176086 2.941840 4.334010 2.775452 4.662517 4.242664 3.598310 1.113784 4.944927 2.880925 2.171560 2.696601 5.832260 3.467738 2.629341 4.629645 4.041929 4.861430 5.034226 4.849114 3.032803 4.609055 5.760354 4.747852 4.888192 3.184479 4.024218 1.781841 0.000000 4.247851 4.427282 6.947715 2.945366 2.734972 5.307444 4.221967 5.175766 2.192845 5.121752 1.105989 3.602909 6.336977 6.110158 2.174351 6.437638 7.628701 7.777999 8.792786 8.861609 2.245387 2.644941 6.125649 4.678553 4.548562 5.164361 6.201160 3.075678 2.503972 4.714181 5.635521 0.000000 4.241062 3.162334 6.362079 2.817176 3.238450 5.349064 4.587622 5.572030 2.183641 4.788755 1.107865 2.707390 6.218975 5.760896 2.177595 6.680257 7.331011 8.082631 8.631338 8.964342 2.690353 3.675154 6.256011 4.658847 5.168261 5.867055 6.542600 2.557792 3.101540 4.328804 4.977332 1.778842 0.000000 5.194091 5.831467 8.363576 4.324104 4.772738 6.582236 6.303183 6.850007 2.809971 5.480032 2.202004 5.055458 6.453586 7.495089 1.106447 6.345474 7.746575 7.549380 8.762668 8.679367 4.640059 4.440773 7.129260 6.826395 6.781684 6.651941 7.950207 2.991745 2.676627 4.641848 6.129587 2.552538 3.107406 0.000000 5.215274 4.940746 7.900079 4.253423 5.083549 6.638708 6.559431 7.169983 2.825297 5.205450 2.199072 4.468491 6.378402 7.232180 1.106079 6.634741 7.494033 7.908038 8.643859 8.829613 4.865542 5.131001 7.270082 6.815028 7.213440 7.229911 8.234183 2.490623 3.272146 4.290188 5.561341 3.101676 2.530921 1.787079 0.000000 6.022589 5.610218 8.717809 4.814761 5.117857 7.323103 6.622916 7.496052 3.518756 6.397761 2.198545 5.110134 7.609179 8.001058 1.104786 7.735601 8.831386 9.029229 9.986829 10.078263 4.609759 5.056704 8.061960 6.938327 7.030417 7.490013 8.549852 3.712557 3.858243 5.625669 6.815931 2.506793 2.529609 1.786313 1.785598 0.000000 2.845097 6.206475 5.866745 3.941090 4.660613 3.559395 5.200702 4.330296 3.924116 2.745134 5.358799 5.159898 2.173685 4.804601 5.916061 1.096479 3.432766 2.182707 3.920036 3.446819 5.624675 4.251715 3.129586 5.908639 5.937761 3.859088 5.134241 4.000023 3.218181 2.837323 3.819239 5.633389 6.102275 5.512095 6.032403 6.972396 0.000000 3.910501 5.511462 3.872316 5.111505 6.328472 3.918144 6.336573 5.434400 5.749535 2.757108 7.196231 5.175845 2.176920 3.678297 7.960613 3.437307 1.096866 3.920126 2.179905 3.443018 7.177812 6.698112 3.490404 6.312904 7.376865 5.822706 5.760046 5.289813 5.904994 3.455273 2.361744 7.849679 7.319129 8.095941 7.619642 8.999223 4.337633 0.000000 5.092088 8.466465 7.347622 6.373227 7.006433 5.339569 7.263655 6.071646 6.426467 4.730446 7.851259 7.499142 3.449723 6.414330 8.279176 2.176868 3.919313 1.096017 3.439326 2.180465 8.028772 6.546553 4.480081 7.966547 7.909752 5.493774 6.565617 6.391615 5.687548 4.948818 5.599481 8.102341 8.607280 7.751209 8.323009 9.335469 2.514729 5.016138 0.000000 5.750874 7.962529 5.867816 7.151502 8.206614 5.578997 8.110403 6.897720 7.675419 4.732030 9.200856 7.503050 3.447978 5.611144 9.842853 3.919238 2.177836 3.440443 1.095616 2.179252 9.179402 8.342839 4.733835 8.263860 9.035476 7.010940 7.060133 7.265465 7.539379 5.323459 4.718931 9.771398 9.504367 9.758920 9.534198 10.930759 5.015605 2.506437 4.347063 0.000000 6.202893 9.175670 7.350080 7.648371 8.484343 6.146888 8.496720 7.164558 7.946218 5.463983 9.471838 8.434747 3.939402 6.736541 9.980008 3.443505 3.444011 2.182931 2.180425 1.095745 9.532305 8.288808 5.139464 8.956581 9.264390 6.882398 7.408977 7.702497 7.461682 5.890215 5.936313 9.880773 10.036778 9.624081 9.830480 11.077549 4.353631 4.348918 2.513372 2.512977 0.000000 0.4724108 0.2346824 0.1961610 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= 237 237 238 238 239 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11957 LenP2D= 38484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.76D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 237 238 238 238 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -823.100511621785 -823.158339999739 -0.057828377954 -823.301727710285 -0.143387710545 -822.803534287026 0.498193423258 -823.423048015186 -0.619513728159 -823.460193565435 -0.037145550249 -823.460371118180 -0.000177552745 -823.460452145842 -0.000081027662 -823.460466141456 -0.000013995613 -823.460374223805 0.000091917650 -823.460374162997 0.000000060808 -823.460374568302 -0.000000405305 -823.460374715126 -0.000000146823 -823.460374796431 -0.000000081306 -823.460374801106 -0.000000004675 -823.460374801171 -0.000000000065 -823.460374801180 -0.000000000009 -823.460374801 17 8.203359713388e+02 -4.992973895587e+03 1.808876883473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.72356250e-01 1.61150894e+00 2.03966271e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002095843 -0.001701703 0.009392916 -0.028318961 -0.034019870 -0.059463265 -0.004162751 -0.051717132 -0.053752626 -0.000729364 0.006724867 0.011850497 -0.004895584 -0.014487621 0.006209593 -0.005198520 -0.001285239 0.013643313 0.003820166 -0.001874741 -0.000697171 -0.007304303 -0.005759854 0.008930317 -0.002341494 -0.002954028 -0.004968148 0.005626285 0.009303223 -0.012128924 -0.010425041 0.014481582 0.003076458 0.025330421 0.027028327 0.050556890 -0.018808571 -0.003739119 -0.006361078 0.004902398 0.044079602 0.045836296 -0.003493304 0.006193871 -0.003727327 0.002273893 0.010846090 0.006275256 0.010960254 -0.009337174 -0.004694372 0.003547037 0.010927918 0.005818920 0.008484088 -0.008989817 -0.001798260 0.012896683 0.000192764 0.003810900 -0.003168984 0.005970573 -0.005245369 0.003391775 0.006977094 0.000054566 0.008968791 0.005492125 -0.006556482 -0.002285956 -0.004542475 -0.005570577 -0.003382343 -0.001397407 0.005031805 0.004120861 0.005019330 0.001584632 0.004941169 -0.004832650 -0.001554165 0.003572809 0.000983474 -0.005425248 0.004006394 -0.001209413 0.005436926 -0.008739957 0.003919478 0.003874499 -0.001014753 -0.009054938 -0.008126699 -0.000975474 -0.006258446 0.005121878 -0.000387747 -0.007224116 -0.004390637 0.002764294 0.004919389 0.004782514 0.002240244 0.004404974 -0.005939027 -0.006398238 0.003070865 -0.000323570 -0.005825535 0.003720373 0.000211903 -0.005155406 -0.005071754 -0.003855533 0.002575487 0.005607092 0.002564766 0.004168848 -0.004994579 -0.001132519 0.006516233 0.000589063 0.001646156 0.059463265 0.013793098 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -823.482842686355 -823.482853086274 -0.000010399919 -823.482853082440 0.000000003834 -823.482853108201 -0.000000025761 -823.482853126810 -0.000000018609 -823.482853128997 -0.000000002187 -823.482853129065 -0.000000000067 -823.482853129087 -0.000000000023 -823.482853129 8 8.190302326148e+02 -4.942234025119e+03 1.784328326208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.028884 -14.013945 -14.012906 -9.992395 -9.978445 -9.942585 -9.942557 -9.939778 -9.924656 -9.918861 -9.918761 -9.917585 -9.915413 -9.914657 -9.914295 -9.913015 -9.912830 -9.910903 -9.906789 -9.893125 -0.883087 -0.834522 -0.830320 -0.786792 -0.758238 -0.748254 -0.707304 -0.700795 -0.682153 -0.651071 -0.628114 -0.605552 -0.585139 -0.554724 -0.549472 -0.542594 -0.533214 -0.492752 -0.474492 -0.458774 -0.437826 -0.435586 -0.429135 -0.417626 -0.413321 -0.407132 -0.394123 -0.384905 -0.380894 -0.371782 -0.370330 -0.364875 -0.357009 -0.348856 -0.329004 -0.325912 -0.322876 -0.317719 -0.311467 -0.310071 -0.306318 -0.305315 -0.303096 -0.299670 -0.294775 -0.292811 -0.289371 -0.279600 -0.276990 -0.235174 -0.230535 -0.205607 -0.051386 -0.047703 -0.029939 -0.017389 -0.012801 0.000941 0.054958 0.068601 0.070853 0.075245 0.080298 0.086395 0.093405 0.100062 0.102736 0.112602 0.118979 0.120741 0.125251 0.127039 0.130262 0.136009 0.140164 0.143316 0.147893 0.153405 0.155718 0.161820 0.166996 0.169788 0.173094 0.177885 0.185583 0.190038 0.196720 0.204705 0.207070 0.211733 0.217993 0.227364 0.233949 0.236852 0.239899 0.244263 0.258947 0.264587 0.268678 0.272377 0.276488 0.282370 0.287642 0.302421 0.307074 0.318450 0.323832 0.328187 0.330564 0.334369 0.341340 0.346374 0.351128 0.360699 0.362879 0.368006 0.374784 0.379114 0.384065 0.394993 0.396984 0.402725 0.408697 0.415592 0.423807 0.428165 0.441852 0.443041 0.452950 0.461019 0.466146 0.477889 0.485455 0.496514 0.504100 0.512552 0.520264 0.528227 0.541255 0.550690 0.573322 0.583196 0.593228 0.598401 0.621461 0.629327 0.639164 0.646609 0.652902 0.657702 0.672971 0.696379 0.713177 0.714612 0.717735 0.747594 0.778123 0.792365 0.812556 0.850510 0.866634 0.877574 0.879189 0.902688 0.917786 0.924233 0.930501 0.957402 0.971820 0.980579 0.993900 1.015963 1.029136 1.034681 1.038876 1.054292 1.069044 1.074055 1.075268 1.108743 1.115740 1.128367 1.131032 1.141746 1.162326 1.163792 1.167210 1.198799 1.227622 1.249126 1.264682 1.291122 1.298865 1.327023 1.358912 1.374204 1.386975 1.435317 1.456912 1.496882 1.502158 1.615806 22.324377 22.442275 22.501579 22.528523 22.548935 22.555316 22.562164 22.608810 22.626479 22.637534 22.651006 22.662854 22.665279 22.668015 22.685500 22.692988 22.772720 31.496853 31.514701 31.563754 22.048227 22.047451 22.047482 15.960077 15.958085 15.947374 15.948726 15.956170 15.954884 15.956879 15.956381 15.956713 15.955820 15.955921 15.956102 15.954743 15.954677 15.957125 15.958084 15.957455 1.670060 2.206003 2.226585 1.482015 1.474217 1.427122 1.425293 1.581560 1.606364 1.573068 1.432884 1.484177 1.554822 1.412612 1.346247 1.304050 1.455522 1.350414 1.063392 1.119928 1.220195 1.079872 1.140072 1.174455 1.129581 1.290179 1.163908 1.287812 1.192405 1.278223 1.099241 1.240044 1.244529 1.146007 1.051484 1.243592 1.268549 1.252376 1.494238 1.431170 1.452257 1.336697 1.455743 1.672769 1.443405 1.452618 1.503059 1.476797 1.559774 1.132710 1.217367 1.799275 1.441178 1.398065 1.768510 1.764736 1.836480 1.860858 1.314452 1.199243 1.495505 1.247015 1.226246 1.319368 1.319610 1.295529 1.290384 1.190411 1.169471 1.236071 1.375090 1.217151 1.480562 1.274400 1.243297 1.372102 1.395239 1.201248 1.295983 1.352338 1.320811 1.003160 1.376070 1.382524 1.478624 1.462586 1.421368 1.210700 1.521247 1.554890 1.554980 1.428022 1.495415 1.166165 1.505635 1.628454 1.284037 1.295094 1.311725 1.354911 1.309771 1.437488 1.498497 1.525287 1.545889 1.715647 1.606181 1.455804 1.972951 1.683621 1.731111 1.833407 1.560180 1.784992 1.678766 1.809633 1.700967 1.570988 1.927703 1.818937 2.099950 2.178084 2.016684 1.908205 1.614817 2.139687 1.875946 2.216500 1.646359 2.263326 2.036141 1.751569 2.008932 1.762795 1.886712 2.008185 1.947988 2.036216 1.939782 1.951034 2.081253 1.777445 2.186336 2.357812 3.052858 2.012774 1.939984 1.894263 1.972558 2.034168 2.059704 2.027151 2.298877 2.034048 2.254935 2.321001 2.579821 3.670555 3.629311 2.842826 2.815303 2.713622 2.884301 2.973178 3.053735 3.006368 3.125602 3.217962 2.962660 3.004681 2.991318 3.007304 3.073885 2.812364 3.049252 2.713729 2.836708 2.584247 2.812652 2.803180 2.644763 2.655490 2.787073 2.863008 2.784427 2.738890 2.647877 2.738537 2.828349 2.861706 2.845897 2.988760 2.903472 2.791088 3.051025 3.625307 3.322625 3.062722 3.169232 3.191121 3.063165 4.163205 57.407158 57.420411 57.415771 57.410569 57.407253 57.414018 57.412215 57.393653 57.400135 57.400945 57.392412 57.389485 57.383346 57.378825 57.394945 57.392859 57.381796 80.058820 80.059506 80.069434 8.190302326148D+02 PT6719.900S 2017-09-12T16:18:39.000+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 N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.136067 0.029857 0.029929 0.449637 -0.517665 -0.137255 -0.485239 -0.433985 -0.493030 -0.581092 -0.406781 -0.292803 0.493285 -0.229848 -0.708220 -0.424354 -0.419376 -0.235054 -0.252491 -0.240964 0.245203 0.228647 0.304831 0.250421 0.229197 0.224168 0.227824 0.215679 0.234958 0.224135 0.252126 0.229545 0.251531 0.209202 0.214483 0.225006 0.240565 0.277840 0.232321 0.237462 0.236372 0.00000 -9.94259 -9.94256 -9.93978 -9.92466 -9.91886 -9.91876 -9.91759 -9.91541 -9.91466 -9.91429 -9.91302 -9.91283 -9.91090 -9.90679 -9.89313 -0.88309 -0.83452 -0.83032 -0.78679 -0.75824 -0.74825 -0.70730 -0.70079 -0.68215 -0.65107 -0.62811 -0.60555 -0.58514 -0.55472 -0.54947 -0.54259 -0.53321 -0.49275 -0.47449 -0.45877 -0.43783 -0.43559 -0.42913 -0.41763 -0.41332 -0.40713 -0.39412 -0.38490 -0.38089 -0.37178 -0.37033 -0.36487 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6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.15942 0.83076 0.82239 0.83630 0.89875 1.01045 1.08603 0.07499 0.19466 0.25530 1.16045 0.82958 0.95373 0.75868 0.84553 0.88129 0.97753 0.20953 0.20248 0.18137 1.16045 0.82958 0.95382 0.75871 0.82505 0.95212 0.92663 0.21756 0.18586 0.19411 1.17444 0.81384 0.73309 0.54127 0.79299 0.89076 0.86021 -0.11453 -0.04989 -0.01925 1.17428 0.81413 0.72176 0.67199 0.91667 0.89110 0.85658 0.20918 0.11278 0.11744 1.17434 0.81399 0.73212 0.62449 0.96043 0.78724 0.86235 0.12752 0.01908 0.01901 1.17425 0.81421 0.71876 0.65574 0.86536 0.87959 0.92751 0.07651 0.11453 0.23224 1.17428 0.81418 0.72372 0.65606 0.86983 0.93552 0.85954 0.07558 0.19431 0.11805 1.17432 0.81411 0.72353 0.67152 0.88857 0.82938 0.93407 0.11172 0.08223 0.21753 1.17427 0.81404 0.72456 0.73256 0.86018 0.94795 0.84695 0.07546 0.21868 0.13629 1.17427 0.81424 0.72105 0.63346 0.85831 0.87887 0.92430 0.10994 0.08469 0.18777 1.17468 0.81359 0.78459 0.39160 0.79821 0.81644 0.88379 0.23639 0.20228 0.15848 1.17440 0.81393 0.75341 0.40962 0.89633 0.82297 0.86382 -0.15618 0.04229 -0.06833 1.17469 0.81366 0.78794 0.36050 0.77181 0.86731 0.85557 0.23565 0.16913 0.16335 1.17425 0.81435 0.72345 0.69867 0.92146 0.86598 0.91499 0.22782 0.14070 0.21948 1.17438 0.81401 0.75074 0.55468 0.93164 0.81636 0.86502 0.09531 0.20156 0.16834 1.17440 0.81404 0.75228 0.56132 0.91727 0.82436 0.86859 0.07365 0.22318 0.22758 1.17442 0.81414 0.75509 0.52720 0.91485 0.82016 0.86839 -0.02592 0.20258 0.17941 1.17442 0.81414 0.75607 0.52247 0.92606 0.81714 0.85901 0.07324 0.17021 0.10578 1.17443 0.81417 0.75560 0.53843 0.93690 0.81153 0.85224 0.12782 0.14429 0.08470 0.51465 0.24281 0.51181 0.27354 0.50792 0.19974 0.51061 0.24183 0.51375 0.25987 0.51197 0.26865 0.51196 0.26166 0.51505 0.27995 0.51053 0.26297 0.51570 0.25544 0.51055 0.24228 0.51676 0.26554 0.51253 0.25277 0.51059 0.27966 0.51049 0.27345 0.51060 0.26557 0.51441 0.23946 0.51445 0.24082 0.51598 0.25705 0.51551 0.25388 0.51557 0.25382 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 N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.169042 -0.000170 -0.003892 0.377082 -0.485909 -0.120570 -0.458701 -0.421074 -0.446982 -0.530937 -0.386905 -0.260046 0.447734 -0.199588 -0.701144 -0.372058 -0.436650 -0.230312 -0.218558 -0.240095 0.242543 0.214646 0.292340 0.247555 0.226379 0.219375 0.226379 0.205001 0.226503 0.228862 0.247164 0.217698 0.234699 0.209749 0.216056 0.223830 0.246132 0.244725 0.226970 0.230607 0.230605 0.00000 4.01563933e-01 1.78127109e+00 1.93117251e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0207 4.5275 4.9086 6.7553 -112.3724 -131.8018 -121.1251 -6.3783 -9.2899 -9.2733 9.3941 -10.0354 0.6413 -6.3783 -9.2899 -9.2733 86.1547 41.0458 3.3443 3.8192 15.0113 21.2291 28.4584 6.8186 31.4212 28.7911 -4725.8454 -2403.7718 -1045.7778 37.3902 -26.5315 74.8392 -28.0144 -8.4945 26.9167 -1231.0182 -1052.5097 -547.6209 39.8946 23.3048 6.1406 0 -823.4828531 9.832E-9 1.277E-5 6.9842533,-7.4610494,0.4767961,-4.742112,-6.9068138,-6.8944636 C01 [X(C17H21N3)] 0.4015639 1.7812711 1.9311725 @ 0.000001988 -0.000043838 0.000033974 -0.000003448 0.000002983 -0.000012815 -0.000000887 -0.000010582 -0.000003912 0.000009640 0.000007855 -0.000015949 -0.000005387 0.000014220 -0.000011762 -0.000032705 0.000055561 0.000014783 0.000002999 -0.000013019 0.000003269 0.000017240 -0.000012938 -0.000017030 -0.000003356 -0.000009164 0.000002850 0.000031820 0.000037100 -0.000024559 0.000004919 -0.000023265 0.000003518 -0.000028928 0.000008518 0.000016675 0.000006522 0.000001044 -0.000007834 0.000028376 -0.000010949 -0.000025935 0.000007021 -0.000002766 0.000014057 -0.000014799 -0.000006051 -0.000003790 -0.000008627 0.000015379 -0.000003732 0.000004602 0.000000928 -0.000000959 -0.000007250 0.000006340 -0.000007208 -0.000000049 0.000007829 -0.000005897 -0.000001623 -0.000002642 -0.000001050 0.000000438 -0.000007850 0.000006301 -0.000001973 -0.000011876 -0.000006578 -0.000000344 -0.000007170 -0.000008525 0.000009482 -0.000008880 -0.000001041 0.000004793 -0.000004017 0.000007155 0.000008261 -0.000007426 -0.000006296 0.000004742 -0.000000723 0.000004116 0.000001041 -0.000004084 0.000012528 -0.000004199 0.000012974 -0.000000953 -0.000010431 -0.000002639 -0.000004223 -0.000003314 -0.000002937 0.000018589 -0.000004426 0.000000275 0.000009619 -0.000003728 0.000001319 0.000015347 -0.000001757 0.000006219 0.000008575 -0.000010882 -0.000007202 0.000012756 0.000003266 -0.000000003 0.000005131 0.000000549 0.000005578 -0.000005772 0.000000140 0.000002123 0.000000513 -0.000000402 0.000010084 -0.000010188 0.000000679 0.000003693 -0.000003746 246.20199999999988 AuxInfo=1/0/N:15,11,20,18,19,7,16,17,8,9,5,14,10,12,13,6,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.2,14.2,15.3,18.1,19.1/rA:41NN1N1CCCCCCCCC2C3C2CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s5;s6s7;s4;s1;s9;s2s4;s10;s3s6;s11;s13;s13;s16;s17;s18s19;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000179013 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H21N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 246.20199999999988 0 1 AuxInfo=1/0/N:15,11,20,18,19,7,16,17,8,9,5,14,10,12,13,6,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.2,14.2,15.3,18.1,19.1/rA:41NN1N1CCCCCCCCC2C3C2CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s5;s6s7;s4;s1;s9;s2s4;s10;s3s6;s11;s13;s13;s16;s17;s18s19;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12397.inp" -scrdir="/scratch/" chk=000179013-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 000179013 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000373 0.000085 0.111391 0.027040 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.402204e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1515.3925713950 242 564 242 72 72 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 41 41 41 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 0 246.20199999999988 AuxInfo=1/0/N:15,11,20,18,19,7,16,17,8,9,5,14,10,12,13,6,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.2,14.2,15.3,18.1,19.1/rA:41NN1N1CCCCCCCCC2C3C2CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s5;s6s7;s4;s1;s9;s2s4;s10;s3s6;s11;s13;s13;s16;s17;s18s19;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.542245 0.000000 3.578101 3.714449 0.000000 1.505433 2.697463 4.140848 0.000000 2.506073 3.548085 4.688428 1.562429 0.000000 1.491418 4.046160 2.694011 2.555628 2.935647 0.000000 2.941822 3.986640 3.988176 2.596091 1.538636 2.532338 0.000000 2.522416 4.683023 3.558935 3.008460 2.511500 1.547038 1.537736 0.000000 2.514749 3.493439 5.559501 1.569885 2.550175 3.890587 3.944492 4.364242 0.000000 1.497795 3.830529 3.793425 2.543922 3.890460 2.467840 4.377089 3.850981 3.021249 0.000000 3.922028 3.845328 6.606645 2.631068 3.019063 5.152892 4.523119 5.342824 1.546472 4.514998 0.000000 2.492091 1.194102 3.663190 1.503762 2.498288 3.189881 3.151110 3.785488 2.480762 3.052019 3.091969 0.000000 2.506653 5.292836 4.387461 3.864042 4.986933 2.962655 5.266836 4.334842 4.269619 1.525031 5.811784 4.528647 0.000000 2.510863 3.603828 1.193813 3.247304 3.756680 1.500862 3.125865 2.505051 4.691280 2.992812 5.837213 3.170828 3.597199 0.000000 5.065382 5.038983 7.918296 3.980905 4.497544 6.430337 6.023309 6.732902 2.552731 5.357459 1.544304 4.413803 6.528635 7.157654 0.000000 3.053718 6.307204 5.501128 4.370479 5.244521 3.535843 5.599467 4.568958 4.545454 2.554973 6.058519 5.377372 1.419280 4.554463 6.652329 0.000000 3.651672 5.925999 4.389581 5.000896 6.144825 3.737452 6.218106 5.185935 5.527202 2.555645 7.044646 5.379577 1.416090 3.913027 7.756606 2.442997 0.000000 4.396052 7.640718 6.418063 5.759881 6.545787 4.621657 6.763308 5.567298 5.934555 3.854969 7.430567 6.747402 2.458353 5.552844 7.945708 1.411596 2.823298 0.000000 4.834055 7.331923 5.497830 6.255190 7.291032 4.781392 7.287907 6.087986 6.719299 3.857845 8.257525 6.752238 2.458478 5.043280 8.893470 2.823639 1.414653 2.445790 0.000000 5.138537 8.090119 6.421222 6.577444 7.467346 5.157278 7.530587 6.257820 6.894541 4.368288 8.428607 7.344637 2.843658 5.765292 8.979920 2.450308 2.450250 1.415969 1.413140 0.000000 3.448893 3.487536 5.317184 2.180400 1.103095 3.938938 2.181109 3.476948 2.817305 4.705858 2.693269 2.649506 5.932714 4.539664 4.198952 6.242006 7.076795 7.574267 8.279675 8.500768 0.000000 2.798452 4.542133 5.502399 2.160697 1.107908 3.328530 2.177499 2.769922 2.647496 4.174766 3.128785 3.423003 5.061610 4.453742 4.417955 5.013185 6.336906 6.247253 7.356095 7.321389 1.785841 0.000000 2.083046 5.009873 3.154858 3.443928 3.877642 1.107050 3.476369 2.169015 4.567013 2.609663 5.950111 4.172611 2.474873 2.088037 7.105674 2.886920 3.106026 3.750747 3.925532 4.201458 4.934037 4.052718 0.000000 3.331958 3.419903 3.411346 2.890383 2.185989 2.813697 1.107721 2.182472 4.351019 4.590137 4.847451 2.880097 5.598366 2.836136 6.384664 6.169954 6.385473 7.351448 7.537190 7.969005 2.511881 3.098684 3.843952 0.000000 3.954055 4.900600 4.906607 3.542179 2.175113 3.498323 1.105346 2.184568 4.716683 5.423868 5.073862 4.121405 6.236521 4.106853 6.548489 6.422815 7.208883 7.518414 8.204441 8.345886 2.514166 2.499983 4.321489 1.777728 0.000000 2.795401 5.484197 4.547728 3.367506 2.766529 2.157192 2.180962 1.106393 4.439519 4.117613 5.435761 4.459879 4.384991 3.428836 6.710621 4.264496 5.370873 5.169758 6.118683 6.034991 3.780727 2.563209 2.405554 3.098917 2.520671 0.000000 3.462786 5.323536 3.489351 4.021793 3.488654 2.176120 2.198207 1.104476 5.438994 4.638366 6.391019 4.584374 4.953903 2.656369 7.809764 5.228547 5.578848 6.055780 6.364735 6.582549 4.344707 3.790212 2.535944 2.525966 2.551397 1.788229 0.000000 2.814482 3.478396 5.636079 2.204960 3.512329 4.267203 4.780387 5.051568 1.105628 2.737231 2.151107 2.683288 4.004679 4.886315 2.675054 4.446987 5.145172 5.809935 6.362686 6.646255 3.782419 3.702406 4.838101 5.049218 5.653826 5.197714 6.084398 0.000000 2.630471 4.509353 6.068706 2.164707 2.826172 3.987303 4.176298 4.359185 1.107817 3.182642 2.193165 3.416684 4.107548 5.066899 2.864093 4.031278 5.478017 5.349624 6.512827 6.462819 3.290139 2.481534 4.467108 4.813707 4.847288 4.159160 5.459779 1.784503 0.000000 2.112778 3.972505 4.750064 2.660684 4.119230 3.404513 4.936722 4.628086 2.522040 1.101814 3.968635 3.199925 2.147904 3.990866 4.554319 2.865304 3.219658 4.178255 4.430769 4.817963 4.791711 4.302583 3.609425 5.200595 5.944646 4.782742 5.525842 1.942796 2.681131 0.000000 2.168047 3.334800 3.176085 2.941840 4.334010 2.775452 4.662516 4.242663 3.598311 1.113784 4.944927 2.880925 2.171560 2.696601 5.832261 3.467738 2.629341 4.629644 4.041928 4.861430 5.034226 4.849114 3.032803 4.609054 5.760354 4.747851 4.888191 3.184480 4.024218 1.781841 0.000000 4.247850 4.427282 6.947715 2.945366 2.734972 5.307443 4.221967 5.175766 2.192845 5.121753 1.105988 3.602909 6.336977 6.110157 2.174350 6.437637 7.628701 7.777998 8.792785 8.861609 2.245387 2.644941 6.125649 4.678553 4.548563 5.164361 6.201160 3.075678 2.503971 4.714180 5.635521 0.000000 4.241061 3.162334 6.362079 2.817175 3.238450 5.349064 4.587621 5.572030 2.183640 4.788755 1.107865 2.707390 6.218975 5.760895 2.177595 6.680257 7.331011 8.082630 8.631337 8.964342 2.690353 3.675154 6.256011 4.658847 5.168261 5.867054 6.542599 2.557793 3.101540 4.328803 4.977333 1.778842 0.000000 5.194091 5.831468 8.363577 4.324105 4.772739 6.582236 6.303183 6.850007 2.809971 5.480033 2.202004 5.055459 6.453586 7.495089 1.106447 6.345474 7.746575 7.549380 8.762668 8.679368 4.640060 4.440773 7.129260 6.826395 6.781684 6.651942 7.950207 2.991745 2.676627 4.641848 6.129588 2.552538 3.107406 0.000000 5.215274 4.940746 7.900080 4.253424 5.083549 6.638708 6.559431 7.169983 2.825297 5.205450 2.199072 4.468491 6.378402 7.232180 1.106079 6.634741 7.494033 7.908038 8.643859 8.829613 4.865542 5.131001 7.270082 6.815028 7.213441 7.229912 8.234183 2.490623 3.272146 4.290187 5.561341 3.101676 2.530921 1.787080 0.000000 6.022589 5.610218 8.717809 4.814761 5.117857 7.323103 6.622916 7.496051 3.518756 6.397762 2.198545 5.110134 7.609179 8.001057 1.104786 7.735601 8.831387 9.029229 9.986829 10.078263 4.609759 5.056704 8.061961 6.938326 7.030418 7.490013 8.549851 3.712558 3.858243 5.625669 6.815931 2.506793 2.529609 1.786314 1.785599 0.000000 2.845097 6.206475 5.866745 3.941090 4.660612 3.559395 5.200702 4.330295 3.924116 2.745134 5.358800 5.159898 2.173685 4.804601 5.916061 1.096478 3.432766 2.182706 3.920036 3.446820 5.624675 4.251715 3.129586 5.908639 5.937761 3.859088 5.134241 4.000023 3.218181 2.837323 3.819239 5.633388 6.102275 5.512095 6.032403 6.972396 0.000000 3.910502 5.511462 3.872317 5.111505 6.328472 3.918144 6.336573 5.434401 5.749536 2.757108 7.196232 5.175845 2.176920 3.678298 7.960613 3.437308 1.096865 3.920125 2.179905 3.443018 7.177812 6.698113 3.490404 6.312904 7.376866 5.822706 5.760046 5.289813 5.904994 3.455274 2.361744 7.849679 7.319129 8.095942 7.619643 8.999223 4.337633 0.000000 5.092088 8.466466 7.347622 6.373227 7.006433 5.339569 7.263655 6.071646 6.426467 4.730446 7.851259 7.499142 3.449723 6.414330 8.279176 2.176868 3.919313 1.096018 3.439327 2.180465 8.028772 6.546553 4.480081 7.966547 7.909752 5.493774 6.565617 6.391615 5.687548 4.948818 5.599481 8.102341 8.607279 7.751210 8.323009 9.335469 2.514729 5.016139 0.000000 5.750875 7.962530 5.867817 7.151502 8.206614 5.578998 8.110403 6.897720 7.675420 4.732030 9.200857 7.503050 3.447978 5.611145 9.842853 3.919239 2.177836 3.440443 1.095616 2.179253 9.179403 8.342839 4.733836 8.263861 9.035477 7.010941 7.060133 7.265465 7.539380 5.323460 4.718931 9.771398 9.504367 9.758921 9.534198 10.930760 5.015605 2.506437 4.347064 0.000000 6.202893 9.175670 7.350081 7.648371 8.484342 6.146887 8.496720 7.164557 7.946218 5.463983 9.471838 8.434747 3.939402 6.736541 9.980008 3.443505 3.444010 2.182931 2.180425 1.095744 9.532304 8.288808 5.139464 8.956581 9.264389 6.882397 7.408977 7.702496 7.461681 5.890215 5.936312 9.880773 10.036777 9.624081 9.830480 11.077549 4.353630 4.348917 2.513371 2.512977 0.000000 C17H21N3 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 0 246.20199999999988 AuxInfo=1/0/N:15,11,20,18,19,7,16,17,8,9,5,14,10,12,13,6,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.2,14.2,15.3,18.1,19.1/rA:41NN1N1CCCCCCCCC2C3C2CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s5;s6s7;s4;s1;s9;s2s4;s10;s3s6;s11;s13;s13;s16;s17;s18s19;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4724108 0.2346824 0.1961610 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= 13203 NPrTT= 66913 LenC2= 11957 LenP2D= 38484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.76D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 237 237 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -823.151639209721 -823.172975873170 -0.021336663449 -823.295021605768 -0.122045732598 -822.962653716570 0.332367889198 -823.461677683484 -0.499023966914 -823.482581334007 -0.020903650523 -823.482847800700 -0.000266466693 -823.482904213765 -0.000056413065 -823.482914422745 -0.000010208980 -823.482903871510 0.000010551235 -823.482903172501 0.000000699009 -823.482904221537 -0.000001049036 -823.482904436291 -0.000000214754 -823.482904526877 -0.000000090587 -823.482904535056 -0.000000008178 -823.482904535361 -0.000000000306 -823.482904535395 -0.000000000034 -823.482904535438 -0.000000000043 -823.482904535 18 8.190299251840e+02 -4.942233842022e+03 1.784328440908e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654870. IVT= 197632 IEndB= 197632 NGot= 939524096 MDV= 507043559 LenX= 507043559 LenY= 506984554 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= 29403 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469256. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 2.85D+02 6.52D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 8.60D+01 2.19D+00. 123 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 4.95D-01 6.45D-02. 123 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 3.16D-04 1.36D-03. 64 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 4.15D-08 2.46D-05. 4 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 4.75D-12 2.28D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.67D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 562 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.347 -0.757 168.985 -3.717 -22.413 172.638 351.200 2.707 282.207 -14.140 -88.932 357.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4124.600S 2017-09-12T16:36:01.000+02:00 -14.02889 -14.01395 -14.01290 -9.99239 -9.97846 -9.94259 -9.94255 -9.93978 -9.92465 -9.91888 -9.91876 -9.91758 -9.91541 -9.91466 -9.91429 -9.91301 -9.91283 -9.91091 -9.90678 -9.89313 -0.88309 -0.83452 -0.83032 -0.78679 -0.75824 -0.74826 -0.70730 -0.70079 -0.68215 -0.65107 -0.62811 -0.60555 -0.58514 -0.55472 -0.54947 -0.54259 -0.53321 -0.49276 -0.47450 -0.45879 -0.43782 -0.43558 -0.42914 -0.41762 -0.41332 -0.40713 -0.39412 -0.38490 -0.38089 -0.37178 -0.37033 -0.36487 -0.35701 -0.34886 -0.32900 -0.32591 -0.32287 -0.31772 -0.31147 -0.31007 -0.30632 -0.30531 -0.30309 -0.29967 -0.29477 -0.29281 -0.28937 -0.27960 -0.27699 -0.23516 -0.23053 -0.20560 -0.05138 -0.04770 -0.02994 -0.01739 -0.01280 0.00094 0.05496 0.06859 0.07085 0.07524 0.08030 0.08639 0.09340 0.10006 0.10273 0.11260 0.11898 0.12074 0.12525 0.12704 0.13027 0.13601 0.14017 0.14331 0.14789 0.15341 0.15572 0.16183 0.16699 0.16979 0.17309 0.17788 0.18558 0.19004 0.19673 0.20471 0.20708 0.21173 0.21799 0.22736 0.23393 0.23686 0.23990 0.24426 0.25895 0.26459 0.26868 0.27238 0.27648 0.28239 0.28764 0.30242 0.30706 0.31846 0.32383 0.32821 0.33056 0.33435 0.34136 0.34638 0.35114 0.36069 0.36287 0.36800 0.37478 0.37911 0.38408 0.39494 0.39700 0.40274 0.40870 0.41560 0.42380 0.42816 0.44185 0.44303 0.45296 0.46102 0.46614 0.47788 0.48545 0.49651 0.50410 0.51257 0.52025 0.52821 0.54124 0.55067 0.57330 0.58321 0.59320 0.59840 0.62146 0.62933 0.63917 0.64660 0.65291 0.65768 0.67296 0.69633 0.71316 0.71458 0.71774 0.74759 0.77811 0.79236 0.81253 0.85048 0.86664 0.87758 0.87919 0.90269 0.91780 0.92424 0.93051 0.95737 0.97182 0.98059 0.99389 1.01595 1.02913 1.03469 1.03886 1.05429 1.06903 1.07406 1.07527 1.10873 1.11574 1.12837 1.13103 1.14174 1.16233 1.16382 1.16722 1.19881 1.22763 1.24915 1.26469 1.29112 1.29886 1.32703 1.35893 1.37421 1.38698 1.43532 1.45691 1.49687 1.50216 1.61581 22.32438 22.44227 22.50158 22.52852 22.54894 22.55531 22.56216 22.60881 22.62648 22.63753 22.65100 22.66286 22.66528 22.66801 22.68550 22.69299 22.77272 31.49686 31.51471 31.56375 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 N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.169081 -0.000154 -0.003931 0.377233 -0.485952 -0.120949 -0.458831 -0.420970 -0.446796 -0.531004 -0.387062 -0.260104 0.447796 -0.199380 -0.701076 -0.371940 -0.436635 -0.230339 -0.218570 -0.240145 0.242551 0.214644 0.292408 0.247582 0.226398 0.219391 0.226373 0.204952 0.226476 0.228868 0.247125 0.217745 0.234739 0.209746 0.216036 0.223823 0.246071 0.244756 0.226978 0.230603 0.230626 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N N C C C C C C C C C C C C C C C C C -0.169081 -0.000154 -0.003931 0.377233 -0.028757 0.171459 0.015149 0.024794 -0.015368 -0.055011 0.065422 -0.260104 0.447796 -0.199380 -0.051471 -0.125869 -0.191879 -0.003361 0.012034 -0.009519 0.00000 -2.41305247e-01 -1.57342004e+00 2.12813748e+00 2.23346942e+02 -7.57356581e-01 1.68984894e+02 -3.71707535e+00 -2.24134748e+01 1.72638286e+02 -5.8822 -0.0004 0.0002 0.0006 3.8619 10.0435 25.6380 32.3114 45.6549 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0693 32.2580 45.5916 66.0524 70.4875 87.4111 95.0519 116.2187 129.3110 137.0227 157.8249 203.3875 219.7609 231.4707 248.6777 285.7612 298.4184 313.3030 339.3500 363.5498 370.7328 404.3654 413.3757 432.7847 473.4860 494.2653 551.0203 585.9011 607.2862 616.7226 625.9592 647.9452 674.0967 705.0849 745.4166 751.7134 775.9548 802.4457 814.8090 857.9042 861.4996 874.9735 891.5421 911.4708 919.4527 947.1859 957.5103 980.8082 990.1040 995.1400 1000.4377 1024.9030 1032.1618 1054.4000 1058.8650 1068.7752 1084.5966 1091.7821 1108.0449 1121.4244 1146.2470 1155.9630 1172.4848 1185.5892 1194.8704 1206.6885 1215.5790 1243.4940 1253.4646 1282.9385 1284.8505 1295.4525 1308.5351 1321.1683 1335.4186 1340.1971 1346.7840 1353.3629 1359.9631 1365.0137 1386.8309 1390.3580 1442.4884 1450.7178 1458.3590 1462.7301 1473.9312 1475.2509 1476.9471 1478.0079 1485.2886 1488.1351 1594.4792 1613.9957 2161.1057 2169.1388 2924.7959 2975.0196 2982.0280 2989.6805 2990.2841 2992.0243 2996.9930 3007.8433 3030.6023 3051.6520 3054.8114 3065.9020 3069.1619 3074.5453 3075.2937 3079.7263 3121.4878 3124.3097 3136.7847 3147.6406 3164.4066 4.5994 3.8735 4.3984 4.9999 4.7392 2.4610 2.9210 7.5081 4.7375 3.6424 3.9191 3.3110 3.1092 1.3275 3.2200 3.8361 3.7644 2.3738 2.3546 3.9526 3.9899 2.8175 3.8073 3.9863 2.5837 3.4995 6.2393 5.4736 4.4620 6.2796 3.8272 4.2611 3.7303 1.8705 1.4015 1.6604 2.1606 2.9097 3.3087 1.2485 1.6739 1.9409 2.0347 1.8090 1.3876 1.7691 2.3303 1.3892 5.6414 1.8650 1.5074 2.3525 2.7241 2.4283 2.2343 2.2643 1.9327 1.9654 2.3085 1.8999 2.6549 2.6359 1.0574 1.1107 1.5323 1.4974 2.4684 1.3302 1.4730 1.2761 1.3584 1.2460 1.2554 1.2610 1.2821 1.3329 1.4396 1.4686 1.5175 1.3955 4.6409 1.2078 2.1179 1.0841 1.0812 1.0843 1.0836 1.0700 1.2496 1.0883 1.5100 1.1480 6.0986 6.0775 12.6761 12.5521 1.0714 1.0359 1.0601 1.0593 1.0642 1.0618 1.0726 1.0720 1.0992 1.0990 1.1017 1.0887 1.1012 1.1012 1.1009 1.0995 1.0851 1.0881 1.0917 1.0962 1.1015 0.0017 0.0024 0.0054 0.0129 0.0139 0.0111 0.0155 0.0597 0.0467 0.0403 0.0575 0.0807 0.0885 0.0419 0.1173 0.1846 0.1975 0.1373 0.1598 0.3078 0.3231 0.2714 0.3833 0.4399 0.3413 0.5037 1.1161 1.1071 0.9695 1.4072 0.8835 1.0540 0.9987 0.5479 0.4588 0.5528 0.7665 1.1039 1.2943 0.5414 0.7320 0.8755 0.9529 0.8855 0.6911 0.9351 1.2588 0.7874 3.2584 1.0882 0.8889 1.4560 1.7099 1.5906 1.4760 1.5239 1.3395 1.3803 1.6699 1.4077 2.0552 2.0752 0.8565 0.9198 1.2889 1.2846 2.1490 1.2118 1.3636 1.2375 1.3212 1.2320 1.2665 1.2968 1.3472 1.4105 1.5385 1.5848 1.6537 1.5320 5.2590 1.3757 2.5964 1.3443 1.3549 1.3669 1.3870 1.3721 1.6061 1.4007 1.9627 1.4979 9.1352 9.3278 34.8810 34.7969 5.3998 5.4021 5.5541 5.5787 5.6065 5.6006 5.6763 5.7143 5.9480 6.0301 6.0575 6.0296 6.1118 6.1332 6.1343 6.1443 6.2292 6.2578 6.3288 6.3992 6.4985 0.8587 0.2778 1.9206 1.3417 1.1992 0.4465 1.3353 2.9328 2.4807 3.1755 0.9516 3.2531 1.3967 0.4358 0.0808 0.6947 4.6895 1.0439 4.0536 1.1354 0.9805 0.2009 0.4732 1.7191 2.0716 9.7571 4.7266 2.2745 2.3943 0.3935 1.3411 3.2889 1.9744 45.4156 2.2571 40.0187 22.2405 10.8887 5.5134 0.4017 3.8499 7.0591 16.6438 6.7798 2.2408 11.9615 10.2856 0.6017 0.3253 8.4418 5.0082 19.7743 8.8248 2.4444 31.1035 10.8227 6.7751 2.9166 12.8964 15.3475 19.3453 13.2181 0.1068 0.7584 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