Gaussian 09 GINC-KIMIK2030 CBGUSER 000284210 EM64L-G09RevD.01 30-Mar-2018 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 192.1298999999999 0 1 AuxInfo=1/0/N:14,15,10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,14.1,15.1/rA:33O1O1NNCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s3;s4;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18051.inp" -scrdir="/scratch/" chk=000284210.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 000284210 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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 (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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 14 14 14 15 15 15 12 13 12 14 26 13 15 27 7 9 10 16 8 9 11 17 8 12 18 13 19 20 21 11 22 23 24 25 28 29 30 31 32 33 1.2284 1.2224 1.3878 1.477 1.0118 1.3889 1.475 1.0258 1.5592 1.5569 1.555 1.0956 1.5604 1.5541 1.5536 1.098 1.5645 1.5188 1.1207 1.5249 1.1176 1.0984 1.0962 1.554 1.0988 1.1004 1.1005 1.0992 1.1021 1.1102 1.1023 1.1025 1.1089 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 13 13 15 7 7 7 9 9 10 8 8 8 9 9 11 5 5 5 8 8 12 6 6 6 7 7 13 5 5 5 6 6 20 5 5 5 11 11 22 6 6 6 10 10 24 1 1 3 2 2 4 3 3 3 28 28 29 4 4 4 31 31 32 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 26 26 15 27 27 9 10 16 10 16 16 9 11 17 11 17 17 8 12 18 12 18 18 7 13 19 13 19 19 6 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 3 7 7 4 8 8 28 29 30 29 30 30 31 32 33 32 33 33 120.8663 122.4404 116.6101 121.1629 121.6115 117.2193 99.9879 110.0074 113.7976 101.7903 115.6221 114.1732 102.4448 106.822 113.4918 101.4107 115.8064 115.3443 102.6285 118.8482 108.2771 110.8638 110.027 106.066 103.367 113.0152 109.8759 111.6986 110.4916 108.3446 93.9583 114.575 113.8343 113.3178 113.7566 107.2359 103.7454 112.6466 110.7847 111.5689 111.3049 106.879 103.0286 110.9724 112.5227 111.5883 112.2267 106.6138 120.7469 121.7186 117.4204 122.0198 124.3526 113.6261 111.0082 110.3888 110.5912 107.7658 109.1808 107.8049 110.697 110.4888 110.7099 107.8793 108.9404 108.0341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 14 14 26 26 12 12 12 26 26 26 15 15 27 27 13 13 13 27 27 27 9 9 9 10 10 10 16 16 16 7 7 7 10 10 10 16 16 16 7 7 7 9 9 9 16 16 16 9 9 9 11 11 11 17 17 17 8 8 8 11 11 11 17 17 17 8 8 8 9 9 9 17 17 17 5 5 5 12 12 12 18 18 18 5 5 8 8 18 18 6 6 7 7 19 19 5 5 5 22 22 22 23 23 23 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 1 7 1 7 28 29 30 28 29 30 2 8 2 8 31 32 33 31 32 33 8 12 18 8 12 18 8 12 18 6 20 21 6 20 21 6 20 21 11 22 23 11 22 23 11 22 23 7 13 19 7 13 19 7 13 19 5 20 21 5 20 21 5 20 21 10 24 25 10 24 25 10 24 25 6 13 19 6 13 19 6 13 19 1 3 1 3 1 3 2 4 2 4 2 4 6 24 25 6 24 25 6 24 25 1.7949 177.9779 178.3636 -5.4533 117.0306 -2.4042 -121.6209 -59.7308 -179.1655 61.6177 0.5585 -179.0304 179.6195 0.0307 118.6888 -0.7524 -120.395 -60.4119 -179.8531 60.5042 41.5997 164.2905 -74.7339 -64.9547 57.7361 178.7117 165.4865 -71.8227 49.1529 -58.4254 59.4754 -176.5917 54.632 172.5328 -63.5343 178.9685 -63.1306 60.8023 72.0331 -48.773 -168.4339 -33.3078 -154.1138 86.2252 -158.6112 80.5828 -39.0782 -29.6044 91.3145 -147.5423 76.5591 -162.522 -41.3788 -155.1966 -34.2777 86.8654 54.0318 -64.9009 172.262 -56.2648 -175.1975 61.9654 178.0974 59.1647 -63.6724 -69.6445 170.8079 51.4386 37.255 -82.2926 158.3381 163.1995 43.6519 -75.7174 -7.3368 -129.144 110.1705 -135.2555 102.9373 -17.7482 107.7342 -14.0731 -134.7586 -152.1867 31.6697 -33.6925 150.164 85.724 -90.4195 -3.6739 175.9039 112.3896 -68.0326 -125.6804 53.8974 -2.3221 116.7986 -123.6065 119.2077 -121.6716 -2.0767 -121.4993 -2.3786 117.2163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7528 LenP2D= 25246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.21D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00318 0.00372 0.00666 0.00699 0.00737 0.00793 0.01123 0.01162 0.01529 0.01607 0.01844 0.02096 0.02412 0.02820 0.03026 0.03510 0.03861 0.04164 0.04267 0.04483 0.04593 0.04632 0.05099 0.05253 0.05303 0.05396 0.05464 0.05738 0.06149 0.06494 0.06726 0.06782 0.07165 0.07196 0.07283 0.07413 0.07571 0.07599 0.08982 0.09849 0.09911 0.11356 0.13133 0.14557 0.15031 0.15951 0.15990 0.15999 0.16004 0.16051 0.16071 0.16219 0.17210 0.21252 0.21953 0.22150 0.22476 0.23371 0.24114 0.24576 0.25117 0.25414 0.26190 0.26894 0.27411 0.28786 0.29337 0.30455 0.31560 0.31834 0.32640 0.32912 0.33413 0.33426 0.33453 0.33525 0.33617 0.33629 0.33734 0.33793 0.33858 0.33972 0.34107 0.34165 0.34763 0.35169 0.38456 0.44084 0.45630 0.47145 0.48672 0.76580 0.93039 RFO step: Lambda=-8.17808667D-07. 1 2 3 0.00165703 0.00000304 0.00000000 0.00000150 0.00000041 0.00000041 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 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 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 2.41961 2.40641 2.60284 2.77607 1.92901 2.60723 2.76826 1.95680 2.95266 2.94565 2.95677 2.08957 2.94129 2.94013 2.93811 2.07760 2.99709 2.89166 2.09942 2.91355 2.09240 2.08492 2.08692 2.97907 2.08798 2.08830 2.08836 2.08751 2.08905 2.08111 2.08871 2.09048 2.08319 2.09109 2.14454 2.06209 2.07643 2.13857 2.03818 2.10580 1.73720 1.92635 1.98998 1.77657 2.01011 1.99658 1.79405 1.87878 1.96557 1.76355 2.02050 2.01725 1.79019 2.09725 1.87536 1.96961 1.88829 1.83489 1.79745 1.99351 1.93119 1.96303 1.90387 1.87381 1.64832 1.98384 1.97015 1.97363 1.97109 1.90747 1.80243 1.96300 1.92598 1.95591 1.94335 1.87418 1.79685 1.92955 1.96167 1.93599 1.96189 1.87842 2.12431 2.11370 2.04409 2.16186 2.14796 1.97336 1.94069 1.87715 1.93913 1.90124 1.90166 1.90322 1.94120 1.88305 1.94369 1.90031 1.89337 1.90148 -0.00378 3.08834 3.12075 -0.07031 2.06768 -0.01250 -2.09419 -1.05672 -3.13690 1.06459 -0.00484 3.13789 -3.10809 0.03464 2.08859 0.00557 -2.08036 -1.09279 3.10737 1.02144 0.73371 2.93527 -1.25448 -1.12440 1.07716 -3.11259 2.88328 -1.19835 0.89509 -1.02310 1.02947 -3.06855 0.95447 3.00704 -1.09099 3.12484 -1.10577 1.07939 1.26805 -0.84405 -2.93642 -0.56370 -2.67580 1.51502 -2.74313 1.42796 -0.66441 -0.50334 1.63064 -2.53585 1.34953 -2.79966 -0.68297 -2.68980 -0.55581 1.56089 0.94358 -1.11735 2.98825 -0.99659 -3.05752 1.04808 3.09376 1.03283 -1.14475 -1.20662 3.00784 0.90849 0.66762 -1.40111 2.78273 2.86262 0.79389 -1.30545 -0.14224 -2.29660 1.90963 -2.42407 1.70475 -0.37220 1.83646 -0.31791 -2.39485 -2.77857 0.41217 -0.66319 2.52755 1.39112 -1.70133 -0.02970 3.11077 2.01093 -1.13179 -2.17781 0.96266 -0.06188 2.00233 -2.17685 2.05501 -2.16396 -0.05995 -2.12855 -0.06434 2.03967 -0.00007 -0.00011 0.00004 0.00004 0.00004 0.00016 -0.00005 -0.00001 -0.00010 -0.00004 -0.00006 0.00006 0.00003 -0.00004 -0.00004 0.00004 0.00006 0.00001 -0.00004 0.00021 -0.00007 0.00006 0.00008 0.00005 0.00008 0.00005 0.00005 0.00006 0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00004 0.00002 0.00000 -0.00004 -0.00001 -0.00001 -0.00005 0.00004 0.00002 0.00003 0.00003 -0.00006 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00014 0.00002 -0.00016 0.00004 0.00015 -0.00019 -0.00003 -0.00003 0.00000 0.00004 0.00002 0.00001 -0.00002 -0.00005 -0.00004 0.00003 0.00004 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00004 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00003 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00006 -0.00003 0.00001 -0.00001 0.00002 -0.00002 -0.00004 0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00004 -0.00011 -0.00005 0.00005 0.00002 0.00003 0.00016 -0.00001 -0.00013 0.00006 -0.00012 0.00003 0.00005 0.00000 -0.00001 0.00009 0.00000 -0.00014 0.00033 -0.00008 0.00022 -0.00010 0.00008 0.00009 -0.00003 0.00007 0.00005 0.00005 0.00008 0.00003 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00015 0.00012 0.00013 -0.00019 0.00008 -0.00006 0.00003 -0.00004 0.00012 -0.00006 0.00001 0.00001 -0.00005 0.00001 0.00013 0.00002 -0.00010 0.00003 -0.00009 0.00005 0.00000 0.00006 -0.00003 -0.00007 0.00021 0.00010 -0.00003 -0.00008 -0.00013 -0.00006 0.00001 -0.00006 -0.00002 0.00006 0.00005 -0.00004 0.00004 -0.00011 0.00017 -0.00004 -0.00001 -0.00003 0.00003 -0.00005 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0.00018 0.00021 0.00024 0.00028 0.00032 0.00032 0.00036 0.00039 -0.00022 -0.00030 0.00011 0.00017 0.00002 0.00026 -0.00007 0.00000 -0.00047 -0.00007 -0.00025 0.00010 0.00019 -0.00023 -0.00016 0.00009 0.00023 -0.00021 -0.00008 0.00061 -0.00016 0.00015 0.00019 0.00019 0.00020 0.00009 0.00012 0.00015 0.00001 -0.00004 0.00008 0.00002 0.00002 -0.00003 -0.00004 0.00025 -0.00020 0.00014 0.00026 -0.00031 0.00015 -0.00019 -0.00024 -0.00007 0.00037 0.00002 -0.00002 0.00006 -0.00026 -0.00029 0.00031 0.00018 0.00018 0.00047 0.00016 -0.00032 -0.00015 -0.00036 -0.00013 0.00012 -0.00017 0.00036 0.00033 -0.00048 0.00023 0.00005 0.00006 -0.00015 0.00007 -0.00020 -0.00009 0.00023 -0.00067 0.00030 0.00018 0.00003 0.00013 0.00011 -0.00042 0.00044 -0.00005 -0.00018 0.00046 -0.00006 -0.00030 0.00012 0.00045 -0.00058 -0.00022 -0.00002 -0.00005 0.00026 0.00011 -0.00007 -0.00014 -0.00014 -0.00030 0.00011 0.00026 0.00023 -0.00173 0.00052 -0.00132 0.00094 0.00238 0.00220 0.00233 0.00195 0.00178 0.00190 0.00097 0.00069 -0.00169 -0.00197 -0.00202 -0.00199 -0.00200 0.00075 0.00079 0.00078 -0.00042 -0.00038 -0.00040 -0.00036 -0.00031 -0.00034 0.00000 0.00004 0.00002 0.00025 0.00022 0.00004 0.00007 0.00004 -0.00014 0.00026 0.00022 0.00004 0.00032 -0.00010 0.00017 0.00025 -0.00018 0.00009 -0.00017 -0.00059 -0.00033 -0.00008 0.00034 -0.00033 -0.00039 0.00003 -0.00064 -0.00031 0.00012 -0.00055 -0.00015 -0.00028 0.00006 -0.00011 -0.00024 0.00010 -0.00031 -0.00044 -0.00010 0.00029 -0.00035 0.00009 0.00017 -0.00047 -0.00003 0.00046 -0.00018 0.00026 0.00029 0.00002 0.00017 -0.00023 -0.00049 -0.00034 0.00049 0.00023 0.00037 -0.00339 -0.00565 -0.00305 -0.00530 -0.00362 -0.00587 0.00240 0.00268 0.00258 0.00285 0.00289 0.00317 -0.00025 0.00015 0.00020 0.00013 0.00053 0.00058 0.00050 0.00090 0.00095 -0.00033 -0.00036 0.00016 0.00019 0.00006 0.00042 -0.00008 -0.00013 -0.00041 -0.00019 -0.00023 0.00015 0.00020 -0.00024 -0.00007 0.00009 0.00010 0.00013 -0.00016 0.00083 -0.00026 0.00023 0.00027 0.00016 0.00027 0.00015 0.00018 0.00023 0.00004 -0.00004 0.00010 0.00004 0.00002 -0.00002 -0.00002 0.00010 -0.00008 0.00027 0.00007 -0.00023 0.00009 -0.00017 -0.00027 0.00005 0.00030 0.00003 -0.00001 0.00001 -0.00025 -0.00017 0.00033 0.00008 0.00021 0.00038 0.00021 -0.00032 -0.00009 -0.00040 -0.00020 0.00033 -0.00007 0.00034 0.00025 -0.00061 0.00016 0.00006 0.00001 -0.00017 0.00013 -0.00015 -0.00013 0.00027 -0.00078 0.00046 0.00014 0.00002 0.00010 0.00014 -0.00047 0.00049 -0.00005 -0.00018 0.00044 0.00033 -0.00068 0.00000 0.00086 -0.00086 -0.00020 -0.00006 -0.00003 0.00026 0.00011 -0.00007 -0.00011 -0.00025 -0.00033 0.00013 0.00032 0.00025 -0.00168 0.00029 -0.00174 0.00023 0.00197 0.00180 0.00195 0.00203 0.00187 0.00201 0.00111 0.00075 -0.00232 -0.00267 -0.00231 -0.00225 -0.00221 0.00126 0.00132 0.00136 -0.00033 -0.00032 -0.00041 -0.00039 -0.00037 -0.00046 -0.00004 -0.00003 -0.00012 0.00019 0.00010 -0.00005 0.00005 -0.00003 -0.00018 0.00030 0.00022 0.00007 0.00021 -0.00040 -0.00007 0.00014 -0.00048 -0.00015 -0.00029 -0.00091 -0.00057 -0.00013 0.00033 -0.00029 -0.00031 0.00015 -0.00047 -0.00039 0.00007 -0.00054 -0.00003 -0.00014 0.00010 0.00001 -0.00009 0.00014 -0.00016 -0.00026 -0.00003 0.00010 -0.00059 -0.00014 0.00003 -0.00066 -0.00021 0.00038 -0.00031 0.00013 0.00027 -0.00018 0.00020 -0.00016 -0.00062 -0.00023 0.00057 0.00011 0.00049 -0.00198 -0.00394 -0.00166 -0.00362 -0.00218 -0.00414 0.00130 0.00165 0.00152 0.00187 0.00163 0.00198 -0.00012 0.00033 0.00041 0.00037 0.00082 0.00090 0.00081 0.00126 0.00134 2.41929 2.40606 2.60300 2.77626 1.92907 2.60765 2.76818 1.95667 2.95225 2.94546 2.95655 2.08972 2.94149 2.93989 2.93804 2.07770 2.99718 2.89179 2.09927 2.91439 2.09214 2.08515 2.08719 2.97923 2.08825 2.08845 2.08854 2.08774 2.08908 2.08107 2.08881 2.09052 2.08321 2.09106 2.14452 2.06219 2.07635 2.13883 2.03825 2.10557 1.73729 1.92618 1.98971 1.77662 2.01042 1.99661 1.79404 1.87879 1.96531 1.76338 2.02083 2.01733 1.79040 2.09764 1.87557 1.96929 1.88820 1.83449 1.79725 1.99384 1.93112 1.96337 1.90413 1.87320 1.64849 1.98390 1.97016 1.97346 1.97122 1.90732 1.80230 1.96327 1.92520 1.95637 1.94348 1.87420 1.79694 1.92969 1.96120 1.93648 1.96184 1.87824 2.12475 2.11403 2.04341 2.16186 2.14882 1.97250 1.94049 1.87709 1.93910 1.90150 1.90177 1.90315 1.94110 1.88280 1.94336 1.90044 1.89368 1.90174 -0.00546 3.08863 3.11901 -0.07008 2.06965 -0.01069 -2.09225 -1.05469 -3.13503 1.06660 -0.00373 3.13864 -3.11041 0.03196 2.08629 0.00332 -2.08257 -1.09153 3.10868 1.02280 0.73337 2.93495 -1.25489 -1.12479 1.07679 -3.11305 2.88323 -1.19837 0.89497 -1.02292 1.02957 -3.06860 0.95452 3.00701 -1.09117 3.12514 -1.10556 1.07945 1.26826 -0.84445 -2.93649 -0.56356 -2.67628 1.51487 -2.74342 1.42705 -0.66498 -0.50347 1.63098 -2.53613 1.34922 -2.79951 -0.68344 -2.69019 -0.55573 1.56034 0.94354 -1.11748 2.98835 -0.99658 -3.05761 1.04822 3.09360 1.03257 -1.14478 -1.20652 3.00725 0.90835 0.66765 -1.40177 2.78252 2.86299 0.79358 -1.30532 -0.14196 -2.29679 1.90984 -2.42422 1.70414 -0.37243 1.83703 -0.31780 -2.39436 -2.78055 0.40823 -0.66485 2.52393 1.38894 -1.70547 -0.02840 3.11242 2.01245 -1.12992 -2.17618 0.96464 -0.06200 2.00266 -2.17644 2.05538 -2.16314 -0.05905 -2.12774 -0.06308 2.04101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000041 0.008367 0.001658 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.370817e-06 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 14 14 14 15 15 15 12 13 12 14 26 13 15 27 7 9 10 16 8 9 11 17 8 12 18 13 19 20 21 11 22 23 24 25 28 29 30 31 32 33 1.2804 1.2734 1.3774 1.469 1.0208 1.3797 1.4649 1.0355 1.5625 1.5588 1.5647 1.1058 1.5565 1.5559 1.5548 1.0994 1.586 1.5302 1.111 1.5418 1.1073 1.1033 1.1043 1.5765 1.1049 1.1051 1.1051 1.1047 1.1055 1.1013 1.1053 1.1062 1.1024 1.1066 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 14 13 13 15 7 7 7 9 9 10 8 8 8 9 9 11 5 5 5 8 8 12 6 6 6 7 7 13 5 5 5 6 6 20 5 5 5 11 11 22 6 6 6 10 10 24 1 1 3 2 2 4 3 3 3 28 28 29 4 4 4 31 31 32 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 26 26 15 27 27 9 10 16 10 16 16 9 11 17 11 17 17 8 12 18 12 18 18 7 13 19 13 19 19 6 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 3 7 7 4 8 8 28 29 30 29 30 30 31 32 33 32 33 33 122.873 118.1489 118.971 122.5309 116.7789 120.6533 99.5342 110.3716 114.0174 101.7899 115.171 114.3954 102.7914 107.6463 112.6188 101.0437 115.766 115.58 102.5704 120.1637 107.4503 112.8503 108.1911 105.1314 102.9861 114.2199 110.6492 112.4734 109.0839 107.3614 94.4419 113.6655 112.8814 113.0806 112.9353 109.2898 103.2715 112.4716 110.3507 112.0654 111.3456 107.3825 102.9518 110.5549 112.3956 110.9243 112.4081 107.6253 121.7139 121.1063 117.1178 123.8653 123.0693 113.0654 111.1936 107.5529 111.104 108.9328 108.9571 109.0466 111.2227 107.891 111.365 108.8798 108.482 108.9469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 14 14 26 26 12 12 12 26 26 26 15 15 27 27 13 13 13 27 27 27 9 9 9 10 10 10 16 16 16 7 7 7 10 10 10 16 16 16 7 7 7 9 9 9 16 16 16 9 9 9 11 11 11 17 17 17 8 8 8 11 11 11 17 17 17 8 8 8 9 9 9 17 17 17 5 5 5 12 12 12 18 18 18 5 5 8 8 18 18 6 6 7 7 19 19 5 5 5 22 22 22 23 23 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 1 7 1 7 28 29 30 28 29 30 2 8 2 8 31 32 33 31 32 33 8 12 18 8 12 18 8 12 18 6 20 21 6 20 21 6 20 21 11 22 23 11 22 23 11 22 23 7 13 19 7 13 19 7 13 19 5 20 21 5 20 21 5 20 21 10 24 25 10 24 25 10 24 25 6 13 19 6 13 19 6 13 19 1 3 1 3 1 3 2 4 2 4 2 4 6 24 25 6 24 25 6 24 -0.2168 176.9488 178.806 -4.0283 118.4694 -0.7161 -119.9885 -60.5458 -179.7313 60.9963 -0.2772 179.7878 -178.0804 1.9845 119.6677 0.3189 -119.1961 -62.6121 178.0391 58.5242 42.0383 168.1785 -71.8766 -64.4236 61.7167 -178.3385 165.1996 -68.6602 51.2847 -58.6194 58.9843 -175.8152 54.687 172.2907 -62.5089 179.0402 -63.3561 61.8443 72.6538 -48.3603 -168.2443 -32.2977 -153.3119 86.8042 -157.1698 81.816 -38.0679 -28.8394 93.4291 -145.2933 77.3226 -160.4089 -39.1313 -154.114 -31.8455 89.4322 54.0629 -64.0194 171.2143 -57.1006 -175.1829 60.0508 177.2594 59.1771 -65.5892 -69.1341 172.3364 52.0529 38.2516 -80.2779 159.4386 164.016 45.4866 -74.7969 -8.1496 -131.5855 109.414 -138.8889 97.6751 -21.3253 105.2214 -18.2146 -137.2151 -159.2003 23.6157 -37.9979 144.8181 79.7051 -97.4789 -1.7017 178.234 115.2178 -64.8465 -124.7795 55.1562 -3.5457 114.725 -124.7242 117.7436 -123.9856 -3.4349 -121.9572 -3.6864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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7.849133 2.134090 6.452773 4.846320 6.335356 4.506762 5.554436 6.354594 4.648262 5.795785 3.222158 6.657270 1.105475 7.672690 4.800165 7.375937 5.115895 5.225912 6.900629 6.993044 3.693519 5.121348 6.674320 5.673640 2.557145 5.543566 0.000000 2.365097 7.020120 2.084871 5.247440 4.960405 6.165482 4.070323 5.015142 6.316794 5.129192 6.013692 2.551042 5.772815 1.101276 6.290484 5.067441 7.119265 4.471009 4.672067 6.647568 7.171163 4.311514 5.880361 7.042804 5.838091 3.007524 4.260327 1.795800 0.000000 3.615459 7.792046 2.132844 6.281423 4.989790 6.734981 4.481683 5.805343 6.472182 5.336225 6.563047 3.229579 6.639643 1.105298 7.322538 4.698618 7.779450 4.700513 5.738944 6.754770 7.194465 4.630699 5.837309 7.492991 6.644829 2.558174 5.408416 1.799344 1.796929 0.000000 4.433700 3.641609 6.579473 2.131415 6.609843 5.746089 5.178629 4.457567 6.500739 7.308724 6.828864 5.266565 3.225189 7.217306 1.106237 7.336710 5.730900 4.943378 4.424766 6.152662 7.538116 7.329217 8.380812 7.731558 6.644755 7.279401 2.596077 8.015702 6.556027 7.784200 0.000000 4.958764 2.405153 6.728388 2.086472 6.044566 5.063169 4.826359 4.068677 5.592354 6.953351 6.417485 5.403500 2.548055 7.654228 1.102379 6.730701 4.897635 4.384084 4.450560 5.026760 6.553045 7.237834 7.936449 7.194704 6.495570 7.217722 3.032800 8.495513 7.218015 8.159996 1.796724 0.000000 4.242826 3.640525 6.053671 2.133418 6.115338 5.757302 4.695196 4.456187 6.081020 7.139847 6.965975 4.853588 3.224339 6.745549 1.106555 6.618444 5.913730 4.108038 4.762894 5.524841 7.138578 7.232838 8.148461 7.893347 7.030234 6.667051 2.576334 7.695781 6.215334 7.095438 1.795641 1.797734 0.000000 0.7150383 0.5393378 0.3431056 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= 184 184 184 184 185 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7522 LenP2D= 25204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.22D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -688.699232730044 -688.618727954217 0.080504775827 -688.944955043330 -0.326227089113 -688.971686197523 -0.026731154193 -689.049751172359 -0.078064974836 -689.053975672511 -0.004224500152 -689.054310081737 -0.000334409227 -689.054335361519 -0.000025279781 -689.054338123562 -0.000002762043 -689.054622986533 -0.000284862971 -689.054623482660 -0.000000496126 -689.054623381259 0.000000101401 -689.054623537511 -0.000000156252 -689.054623553756 -0.000000016245 -689.054623554207 -0.000000000451 -689.054623554287 -0.000000000080 -689.054623554299 -0.000000000012 -689.054623554 17 6.861030192071e+02 -3.769331699814e+03 1.313271701003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.94473668e+00 1.56061546e-01 -5.11461183e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022681319 0.045623326 0.042934968 -0.054546990 -0.037287610 -0.020437468 0.003623865 0.011913770 0.009385081 -0.010929929 0.007670421 -0.001977041 -0.002574009 -0.000400032 -0.001478043 0.000332249 0.000360566 0.000758003 0.003088723 -0.002375474 -0.006204797 -0.002586102 -0.007353767 0.008330329 -0.000163114 0.002239278 0.001312062 0.005813376 -0.000034635 -0.001440697 -0.006374867 -0.003110055 0.002868005 0.025747299 -0.034526902 -0.042069238 0.045435314 0.039088855 0.021428616 -0.001606579 0.002858362 0.001095952 -0.000678192 -0.002963473 -0.000815716 0.003197716 -0.000043729 -0.005362093 -0.001118491 0.000601751 0.000435994 0.001949603 -0.002900159 0.005423563 -0.001764294 0.000279443 -0.007446346 -0.001770013 0.004175349 -0.001215091 0.003110925 -0.005792828 0.001178795 0.003057201 0.003083552 0.000547105 0.001403601 -0.002215413 -0.002112825 -0.000519749 -0.003394918 -0.001018375 -0.000734341 0.002248616 0.003335495 -0.002908974 -0.007570047 -0.004386774 0.005383708 -0.006829112 0.000841575 0.002489612 -0.001344110 0.000449014 -0.001745154 -0.006633663 -0.004501751 0.001738947 0.000646777 -0.001785041 -0.000490378 0.002074533 0.001877274 0.006667338 -0.000918405 0.001636615 0.000153021 0.002829734 -0.001587148 0.054546990 0.013565771 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -689.064868252248 -689.065075208696 -0.000206956448 -689.065062436829 0.000012771867 -689.065077691485 -0.000015254656 -689.065311491073 -0.000233799588 -689.065311723995 -0.000000232922 -689.065311852801 -0.000000128806 -689.065311968224 -0.000000115423 -689.065312027586 -0.000000059362 -689.065312028678 -0.000000001093 -689.065312028741 -0.000000000063 -689.065312028768 -0.000000000027 -689.065312028753 0.000000000015 -689.065312029 13 6.856496628413e+02 -3.755125401304e+03 1.306379590290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 -18.744400 -18.710791 -14.042879 -13.998750 -10.011045 -9.977047 -9.937617 -9.922758 -9.916459 -9.908731 -9.905969 -9.899173 -9.895707 -9.891765 -9.890806 -0.955003 -0.920445 -0.855003 -0.817516 -0.799565 -0.697664 -0.676423 -0.649067 -0.635636 -0.618470 -0.568952 -0.543002 -0.511398 -0.504620 -0.484969 -0.474593 -0.460983 -0.434150 -0.429896 -0.414056 -0.403413 -0.388903 -0.382305 -0.373069 -0.372435 -0.355828 -0.345989 -0.338486 -0.336670 -0.324222 -0.315457 -0.310584 -0.302595 -0.297953 -0.286976 -0.281444 -0.273173 -0.264836 -0.229454 -0.217984 -0.193515 -0.181749 -0.034663 -0.003241 0.038281 0.072573 0.083798 0.089576 0.099554 0.105129 0.108085 0.110959 0.117222 0.129714 0.131850 0.136924 0.146018 0.149241 0.152871 0.165269 0.166234 0.169065 0.174433 0.182677 0.184969 0.190119 0.191576 0.203324 0.211897 0.223763 0.224895 0.233504 0.241389 0.248867 0.252554 0.260777 0.267074 0.278514 0.287310 0.290493 0.295890 0.299944 0.312976 0.330769 0.332623 0.341743 0.362597 0.374766 0.382219 0.384837 0.405927 0.412626 0.420231 0.426714 0.434768 0.441128 0.446768 0.456925 0.468626 0.483469 0.494658 0.504648 0.506041 0.519984 0.533362 0.535908 0.554903 0.566798 0.567741 0.601635 0.626884 0.635294 0.648280 0.691681 0.704516 0.747558 0.772629 0.785885 0.817069 0.838983 0.859356 0.879895 0.892448 0.910536 0.931976 0.942244 0.949937 0.957765 0.993557 1.014768 1.024881 1.034874 1.047137 1.057288 1.067505 1.080568 1.097015 1.112272 1.120156 1.129564 1.138265 1.155216 1.182310 1.205376 1.234632 1.238194 1.253804 1.289412 1.342298 1.367485 1.397641 1.448785 1.464871 1.516085 1.698644 1.720849 22.411020 22.504101 22.528436 22.548342 22.564058 22.612581 22.632494 22.662045 22.677657 22.683532 22.703808 31.469139 31.519351 41.554592 41.579682 29.117761 29.117954 22.045919 22.045536 15.957132 15.957237 15.957953 15.956464 15.958553 15.958111 15.956307 15.958136 15.957992 15.957913 15.956597 2.426511 2.451656 2.134847 2.113195 1.308268 1.470919 1.469414 1.488107 1.462719 1.529565 1.562320 1.576531 1.396888 1.499012 1.418682 1.151981 1.097617 1.191018 1.304787 1.155918 1.260976 1.690990 1.111087 1.335789 1.379344 1.423418 1.378931 1.259601 1.471649 1.475732 1.724529 1.241841 1.364042 1.337251 1.423446 1.508873 1.337721 1.441716 1.971649 2.328065 1.952868 2.335792 2.082176 2.113422 1.291596 1.271472 1.416688 1.224773 1.249000 1.343188 1.248941 1.150881 1.255858 1.214157 1.147980 1.220359 1.172304 1.302570 1.329427 1.076101 1.111406 1.286154 1.230763 1.402126 1.433826 1.174560 1.436809 1.406853 1.496252 1.490927 1.449582 1.511679 1.544427 1.556302 1.567726 1.481479 1.448484 1.698445 1.687651 1.901967 1.786452 1.714142 1.528620 1.835168 1.703932 1.760962 2.107390 1.852379 2.062494 1.759455 1.891657 2.222829 2.321198 1.971723 2.671932 2.372737 2.140850 2.583827 1.971101 2.240408 2.463454 2.381505 1.923509 2.132032 2.067507 3.288350 1.964094 1.771837 1.919767 2.243035 2.041965 1.920910 2.048294 2.054866 2.092788 2.275528 2.483429 2.550932 2.728082 2.800143 2.889324 2.781505 2.821164 3.004374 2.797281 2.952249 2.855946 2.977552 2.993455 2.853941 2.927736 2.923500 2.822275 2.626693 2.950701 2.607649 2.906702 2.787425 2.767749 2.719584 2.758741 2.758688 2.836178 2.785507 2.786132 2.800426 2.840140 2.848103 2.951272 3.748370 3.471087 3.087683 3.030035 3.187118 5.152359 5.120398 57.414691 57.405540 57.398788 57.405554 57.392520 57.413622 57.409341 57.399160 57.380840 57.379169 57.378247 80.073302 80.072983 105.844272 105.844919 6.856496628413D+02 PT2044.300S 2018-03-30T04:31:42.000+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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.270602 -0.241182 -0.388215 -0.397280 -0.198196 -0.187357 -0.266115 -0.230451 -0.531318 -0.461124 -0.495897 0.204285 0.166486 -0.619897 -0.622155 0.226682 0.274263 0.281488 0.263397 0.255253 0.228744 0.218809 0.226063 0.235114 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13248 0.85926 0.96428 0.87139 1.24704 1.09094 1.05102 0.43789 0.30862 0.35330 1.13251 0.85922 0.97059 0.85634 1.10486 1.23456 1.04082 0.28565 0.41520 0.38392 1.15916 0.83118 0.82510 0.70544 0.97014 1.02573 1.11374 0.10822 0.24359 0.39139 1.15916 0.83116 0.82241 0.71900 1.00255 0.96057 1.14833 0.17944 0.09548 0.46146 1.17438 0.81408 0.72150 0.60641 0.87241 0.83944 0.88453 0.09870 0.03706 0.15383 1.17436 0.81407 0.72424 0.60232 0.91524 0.84799 0.84210 0.16968 0.06407 0.02971 1.17433 0.81398 0.72135 0.62276 0.86904 0.86408 0.88956 0.10724 0.05604 0.12826 1.17432 0.81398 0.72143 0.63141 0.85324 0.87665 0.89388 0.05471 0.07430 0.13815 1.17433 0.81412 0.72341 0.65578 0.85857 0.90745 0.88213 0.13609 0.24567 0.13027 1.17432 0.81422 0.72071 0.63985 0.88618 0.90388 0.85594 0.16147 0.19328 0.10458 1.17433 0.81419 0.72302 0.63965 0.83639 0.91352 0.89434 0.07430 0.24864 0.17124 1.17458 0.81394 0.79072 0.26734 0.85213 0.85624 0.75843 0.03833 0.11332 0.12720 1.17457 0.81400 0.78794 0.25238 0.88595 0.85162 0.73556 0.09626 0.06348 0.17481 1.17423 0.81444 0.73158 0.70042 0.87953 0.86707 0.94646 0.14869 0.15007 0.19911 1.17423 0.81445 0.73124 0.69539 0.84898 0.90310 0.94108 0.14127 0.16421 0.20430 0.51839 0.25841 0.51373 0.20704 0.50952 0.20968 0.51242 0.22733 0.51389 0.23392 0.51521 0.25823 0.51622 0.27061 0.51581 0.26131 0.51623 0.25201 0.51591 0.26989 0.49533 0.17531 0.47145 0.15978 0.51069 0.26051 0.50286 0.21808 0.51071 0.26009 0.51146 0.26514 0.50427 0.22850 0.51171 0.26983 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.316220 -0.283684 -0.373693 -0.379566 -0.202342 -0.183794 -0.246637 -0.232073 -0.527834 -0.454419 -0.489633 0.207779 0.163425 -0.611599 -0.618258 0.223201 0.279228 0.280798 0.260258 0.252196 0.226567 0.213165 0.222879 0.231753 0.214205 0.329366 0.368770 0.228804 0.279065 0.229200 0.223402 0.267232 0.218459 0.00000 2.26558117e+00 6.67044885e-02 -5.13899075e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7585 0.1695 -1.3062 5.9072 -90.3191 -87.7586 -89.1671 -4.7273 -5.0311 -2.1280 -1.2375 1.3230 -0.0855 -4.7273 -5.0311 -2.1280 88.8260 -18.6253 16.7930 -7.3196 36.5336 3.4746 2.4572 -5.5913 1.1708 -1.1310 -2281.1296 -1727.2135 -348.0551 29.2647 3.3153 9.9169 -27.7556 40.6422 -24.5364 -603.7725 -433.7580 -358.3429 -10.8473 1.9783 10.1933 0 -689.065312 2.729E-9 8.576E-5 -0.9200617,0.9836272,-0.0635656,-3.514669,-3.7404662,-1.5821215 C01 [X(C11H18N2O2)] 2.2655812 0.0667045 -0.5138991 @ -0.000023230 -0.000073978 -0.000040301 0.000062179 0.000088030 0.000052459 0.000004443 -0.000088481 -0.000016265 0.000046929 0.000174552 -0.000128965 -0.000099174 -0.000041987 0.000023439 0.000043262 -0.000049550 -0.000053336 0.000176774 -0.000230597 -0.000136181 0.000233305 0.000057212 0.000100386 0.000106229 0.000081044 0.000168562 -0.000036716 0.000109019 0.000043390 -0.000025840 -0.000043827 -0.000149399 -0.000109224 0.000268283 0.000086490 -0.000371507 -0.000235388 -0.000039893 0.000029181 0.000077086 0.000054359 -0.000021311 0.000046359 0.000015065 0.000048062 0.000035625 -0.000038330 -0.000036112 0.000011052 0.000033779 0.000019557 0.000014008 0.000050692 -0.000080396 -0.000006571 -0.000054513 -0.000046438 0.000021390 -0.000031699 0.000022389 -0.000082264 -0.000017983 0.000077475 0.000050097 0.000021696 0.000015692 -0.000017309 -0.000076402 -0.000012724 -0.000047309 0.000040313 -0.000024730 0.000041677 0.000058488 0.000002848 -0.000048596 0.000010670 -0.000031327 -0.000009175 0.000073160 0.000006028 -0.000024261 -0.000016022 -0.000018174 -0.000017135 -0.000019205 -0.000009469 0.000025753 -0.000028294 0.000003639 -0.000017959 0.000016656 0.000017062 -0.000043692 0.000000883 0.000031319 -0.000023107 -0.000003698 192.1298999999999 AuxInfo=1/0/N:14,15,10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,14.1,15.1/rA:33O1O1NNCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s3;s4;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000284210 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:14,15,10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,14.1,15.1/rA:33O1O1NNCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s3;s4;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18672.inp" -scrdir="/scratch/" chk=000284210-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 000284210 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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 (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| 0.000438 0.000133 0.026429 0.005675 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.689874e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1074.0308719432 186 432 186 57 57 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 33 33 33 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 0 192.1298999999999 AuxInfo=1/0/N:14,15,10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,14.1,15.1/rA:33O1O1NNCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s3;s4;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.728699 0.000000 2.321792 5.939540 0.000000 2.921975 2.341621 4.761074 0.000000 3.828459 4.326453 2.992502 4.479132 0.000000 4.358237 2.896889 4.612325 3.825076 2.286066 0.000000 2.450589 3.563881 2.481950 3.066942 1.562482 2.459143 0.000000 2.948750 2.478163 3.776578 2.438731 2.456701 1.556464 1.585991 0.000000 4.777805 3.492929 4.457880 4.458540 1.558772 1.555852 2.382845 2.432193 0.000000 4.248331 5.115438 3.334547 5.251061 1.564656 2.449748 2.567406 2.932771 2.423755 0.000000 4.641261 4.378577 4.467139 4.921509 2.462895 1.554782 3.043490 2.511395 2.400996 1.576454 0.000000 1.280403 4.674863 1.377365 3.402486 2.680597 3.729894 1.530203 2.596485 3.847144 3.214714 3.915037 0.000000 3.463646 1.273418 4.815456 1.379687 3.683332 2.601656 2.600363 1.541784 3.309464 4.430548 3.895470 3.496467 0.000000 2.851478 7.169362 1.469034 5.668181 4.446919 5.977401 3.870796 5.034724 5.921335 4.594885 5.710381 2.500342 5.974394 0.000000 4.096327 2.882532 6.029228 1.464899 5.819350 5.092711 4.429570 3.837009 5.654443 6.686198 6.300132 4.716512 2.494629 6.816870 0.000000 4.335102 5.151951 2.995919 5.220445 1.105752 3.336549 2.251766 3.463869 2.262441 2.258324 3.449126 3.087759 4.543981 4.379220 6.483809 0.000000 5.156573 2.575415 5.665764 4.054430 3.333358 1.099421 3.419913 2.224311 2.261975 3.456994 2.258800 4.689554 2.721055 7.008731 5.130820 4.333802 0.000000 2.844395 3.389318 2.998040 2.903999 2.171796 3.076513 1.110967 2.202216 2.666785 3.512501 3.971566 2.112649 2.578450 4.308104 4.043105 2.511302 3.874091 0.000000 2.651695 3.183058 3.775738 2.648870 3.117171 2.205466 2.211263 1.107251 3.348244 3.126510 2.595197 2.607156 2.149865 4.830300 4.057533 4.136152 2.774603 3.016002 0.000000 4.977898 3.058518 4.859891 4.201272 2.242242 2.232441 2.626861 2.725257 1.103291 3.438479 3.416473 4.143676 3.092399 6.315427 5.201410 2.688136 2.657672 2.439559 3.797517 0.000000 5.791892 4.336259 5.223682 5.530464 2.233388 2.231458 3.403775 3.438327 1.104350 2.696047 2.651461 4.793504 4.323049 6.670436 6.695941 2.668306 2.693377 3.703354 4.255547 1.800511 0.000000 3.779723 5.655684 2.737313 5.350527 2.233957 3.203847 2.757899 3.250243 3.386734 1.104911 2.239360 2.833104 4.773757 3.787992 6.812072 2.781272 4.219723 3.796368 3.127955 4.314653 3.784122 0.000000 5.265333 5.988949 4.020713 6.305215 2.207255 3.228308 3.522084 3.967795 2.892566 1.105081 2.230390 4.161137 5.422079 5.198574 7.721974 2.496401 4.122965 4.347650 4.211424 3.923327 2.747371 1.780894 0.000000 5.744868 4.994217 5.430900 5.871578 3.182770 2.201175 4.031818 3.484713 2.808953 2.225052 1.105115 4.979936 4.735157 6.669593 7.193512 4.027854 2.541571 4.875837 3.626443 3.837389 2.617973 2.998284 2.374298 0.000000 4.482978 4.665885 4.615524 4.909866 3.269272 2.224043 3.466663 2.714807 3.386035 2.243474 1.104662 4.003777 4.055810 5.679881 6.285423 4.277039 2.738532 4.483033 2.329448 4.319521 3.742550 2.413411 2.968393 1.783490 0.000000 3.219920 6.161988 1.020789 5.331876 2.548924 4.521951 2.599001 4.004823 4.095874 2.908113 4.277615 2.065368 5.158855 2.157024 6.632267 2.278391 5.614035 3.100836 4.174604 4.563895 4.702913 2.468589 3.372173 5.115393 4.621593 0.000000 1.956227 3.234005 4.004524 1.035494 4.326577 4.040930 2.797955 2.499904 4.657568 4.992405 4.872757 2.674280 2.064739 4.761918 2.182871 5.018314 4.486973 2.804366 2.444950 4.560197 5.748957 4.889401 6.072433 5.913113 4.762931 4.705902 0.000000 3.598790 7.849133 2.134090 6.452773 4.846320 6.335355 4.506762 5.554436 6.354593 4.648262 5.795785 3.222158 6.657270 1.105475 7.672690 4.800165 7.375937 5.115896 5.225912 6.900629 6.993044 3.693519 5.121348 6.674320 5.673640 2.557146 5.543565 0.000000 2.365097 7.020120 2.084871 5.247441 4.960406 6.165482 4.070324 5.015143 6.316794 5.129192 6.013692 2.551043 5.772816 1.101277 6.290484 5.067442 7.119265 4.471010 4.672067 6.647568 7.171163 4.311514 5.880361 7.042805 5.838092 3.007525 4.260327 1.795800 0.000000 3.615458 7.792045 2.132844 6.281423 4.989789 6.734980 4.481683 5.805342 6.472181 5.336225 6.563046 3.229579 6.639643 1.105299 7.322538 4.698617 7.779449 4.700513 5.738944 6.754769 7.194464 4.630698 5.837309 7.492990 6.644829 2.558174 5.408415 1.799345 1.796929 0.000000 4.433700 3.641609 6.579473 2.131415 6.609843 5.746089 5.178629 4.457566 6.500739 7.308724 6.828864 5.266565 3.225189 7.217307 1.106237 7.336710 5.730900 4.943378 4.424766 6.152661 7.538116 7.329218 8.380812 7.731558 6.644756 7.279401 2.596077 8.015702 6.556028 7.784200 0.000000 4.958765 2.405153 6.728388 2.086472 6.044566 5.063168 4.826358 4.068677 5.592354 6.953351 6.417484 5.403500 2.548054 7.654229 1.102379 6.730701 4.897635 4.384084 4.450560 5.026760 6.553045 7.237834 7.936448 7.194704 6.495570 7.217722 3.032801 8.495513 7.218015 8.159996 1.796724 0.000000 4.242827 3.640526 6.053671 2.133418 6.115338 5.757301 4.695196 4.456187 6.081020 7.139847 6.965976 4.853588 3.224340 6.745550 1.106555 6.618444 5.913730 4.108038 4.762895 5.524841 7.138578 7.232838 8.148462 7.893348 7.030234 6.667051 2.576334 7.695780 6.215334 7.095437 1.795640 1.797734 0.000000 C11H18N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:14,15,10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,14.1,15.1/rA:33O1O1NNCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s3;s4;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7150384 0.5393377 0.3431056 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= 8001 NPrTT= 40272 LenC2= 7522 LenP2D= 25204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.22D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -688.710190107185 -688.564455785021 0.145734322165 -688.939934127633 -0.375478342612 -688.975119970819 -0.035185843186 -689.052440421579 -0.077320450760 -689.064123344696 -0.011682923116 -689.064841772260 -0.000718427564 -689.064920041422 -0.000078269162 -689.064937968360 -0.000017926938 -689.065327016652 -0.000389048292 -689.065327265259 -0.000000248607 -689.065327266944 -0.000000001685 -689.065327597351 -0.000000330407 -689.065327624549 -0.000000027198 -689.065327625292 -0.000000000743 -689.065327625367 -0.000000000075 -689.065327625405 -0.000000000038 -689.065327625434 -0.000000000029 -689.065327625 18 6.856497154433e+02 -3.755125469965e+03 1.306379554953e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511299. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.35D-15 1.00D-09 XBig12= 1.66D+02 6.87D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.35D-15 1.00D-09 XBig12= 8.57D+01 2.48D+00. 99 vectors produced by pass 2 Test12= 7.35D-15 1.00D-09 XBig12= 1.16D-01 2.80D-02. 99 vectors produced by pass 3 Test12= 7.35D-15 1.00D-09 XBig12= 5.11D-05 6.34D-04. 53 vectors produced by pass 4 Test12= 7.35D-15 1.00D-09 XBig12= 3.37D-09 5.64D-06. 3 vectors produced by pass 5 Test12= 7.35D-15 1.00D-09 XBig12= 2.64D-13 5.16D-08. 2 vectors produced by pass 6 Test12= 7.35D-15 1.00D-09 XBig12= 2.40D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 454 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.289 0.847 142.645 1.488 3.007 101.378 242.427 -4.603 238.783 7.480 20.994 178.993 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2072.400S 2018-03-30T04:40:28.000+02:00 -18.74440 -18.71079 -14.04288 -13.99875 -10.01105 -9.97703 -9.93762 -9.92275 -9.91646 -9.90873 -9.90596 -9.89918 -9.89570 -9.89177 -9.89082 -0.95501 -0.92044 -0.85501 -0.81751 -0.79957 -0.69767 -0.67642 -0.64907 -0.63564 -0.61847 -0.56895 -0.54301 -0.51140 -0.50462 -0.48497 -0.47459 -0.46098 -0.43416 -0.42990 -0.41406 -0.40342 -0.38890 -0.38230 -0.37307 -0.37244 -0.35583 -0.34599 -0.33848 -0.33667 -0.32422 -0.31546 -0.31058 -0.30260 -0.29795 -0.28698 -0.28144 -0.27317 -0.26484 -0.22946 -0.21799 -0.19351 -0.18175 -0.03466 -0.00324 0.03828 0.07258 0.08380 0.08958 0.09955 0.10513 0.10808 0.11096 0.11722 0.12971 0.13184 0.13692 0.14600 0.14925 0.15288 0.16523 0.16622 0.16906 0.17443 0.18268 0.18497 0.19012 0.19157 0.20332 0.21189 0.22375 0.22488 0.23348 0.24138 0.24888 0.25253 0.26077 0.26708 0.27851 0.28732 0.29049 0.29589 0.29994 0.31298 0.33078 0.33261 0.34174 0.36260 0.37476 0.38221 0.38485 0.40593 0.41264 0.42024 0.42672 0.43476 0.44114 0.44678 0.45693 0.46862 0.48347 0.49466 0.50464 0.50605 0.52000 0.53341 0.53590 0.55491 0.56683 0.56777 0.60165 0.62689 0.63531 0.64827 0.69168 0.70451 0.74756 0.77263 0.78588 0.81708 0.83897 0.85935 0.87991 0.89246 0.91054 0.93197 0.94224 0.94994 0.95776 0.99354 1.01478 1.02488 1.03487 1.04714 1.05727 1.06750 1.08057 1.09700 1.11224 1.12016 1.12956 1.13826 1.15522 1.18231 1.20538 1.23463 1.23819 1.25380 1.28941 1.34230 1.36748 1.39764 1.44879 1.46487 1.51609 1.69864 1.72085 22.41102 22.50410 22.52843 22.54834 22.56407 22.61258 22.63249 22.66205 22.67766 22.68354 22.70381 31.46913 31.51935 41.55460 41.57969 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.316234 -0.283715 -0.373697 -0.379607 -0.202177 -0.184034 -0.246719 -0.231382 -0.528034 -0.454647 -0.489489 0.207760 0.163323 -0.611678 -0.618333 0.223166 0.279248 0.280767 0.260105 0.252212 0.226648 0.213199 0.222926 0.231732 0.214202 0.329386 0.368770 0.228818 0.279096 0.229225 0.223419 0.267269 0.218474 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 O O N N C C C C C C C C C C C -0.316234 -0.283715 -0.044311 -0.010837 0.020989 0.095214 0.034049 0.028723 -0.049174 -0.018522 -0.043555 0.207760 0.163323 0.125461 0.090829 0.00000 2.27160517e+00 -2.59204022e-01 4.17761874e-01 1.51288916e+02 8.47283285e-01 1.42644691e+02 1.48803825e+00 3.00658620e+00 1.01377808e+02 -6.6425 -0.0002 0.0004 0.0009 14.6675 15.8198 45.5291 74.5719 85.8628 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.4531 74.5465 85.7779 102.1498 105.6401 115.6556 126.7706 148.1988 179.3535 222.3532 255.0859 265.4077 293.7483 323.9686 339.7246 403.3504 421.5080 485.6884 525.4757 591.4267 616.4486 644.7505 717.3700 748.7929 752.4532 777.0873 814.7346 836.6816 846.9446 867.5193 888.7864 907.0809 930.0302 938.9272 962.0164 969.3415 991.8777 1024.0074 1046.2553 1066.3638 1080.3500 1093.4942 1117.7034 1119.0512 1120.7559 1137.9862 1140.0135 1147.8127 1159.5954 1182.6333 1203.9802 1225.4776 1239.5832 1252.2482 1259.0655 1269.9195 1284.6943 1289.8409 1299.6714 1306.9504 1320.1946 1337.1022 1415.0652 1417.0668 1460.3826 1470.4116 1471.4338 1477.1472 1485.7313 1488.0085 1493.1662 1524.5365 1551.8113 1580.2209 1623.3880 2965.0273 2971.6812 2983.2887 2996.2728 3003.1338 3008.3042 3014.3396 3031.4361 3047.3341 3050.1837 3063.9134 3073.7736 3089.8703 3100.6439 3100.8919 3115.4293 3318.1358 3561.0689 5.2044 4.2017 3.2431 1.1494 1.0890 3.0775 3.4392 3.0589 3.4915 4.0539 2.4816 4.6392 4.6258 3.3466 3.8245 3.2650 4.0712 2.8042 3.4640 2.7111 1.3934 4.4159 5.5557 4.3596 3.3065 4.3617 1.4690 1.1724 2.5289 2.8591 2.6487 2.9158 3.1208 2.5385 2.2466 1.8469 1.9277 2.5446 1.5382 1.6726 2.5230 2.7324 1.2654 1.2955 1.2969 1.6371 1.3021 1.6311 1.9754 1.6247 1.3004 1.3989 1.3837 1.8063 1.6170 1.5508 1.4445 1.6820 1.4996 1.6237 1.5535 1.7907 1.1821 1.1943 1.2325 1.0818 1.0997 1.0905 1.0464 1.0457 1.0995 1.6094 1.7575 5.6236 4.6066 1.0818 1.0348 1.0349 1.0593 1.0838 1.0651 1.0636 1.0814 1.1017 1.1044 1.1025 1.1048 1.1064 1.0950 1.0935 1.0985 1.0831 1.0774 0.0063 0.0138 0.0141 0.0071 0.0072 0.0243 0.0326 0.0396 0.0662 0.1181 0.0951 0.1925 0.2352 0.2069 0.2601 0.3130 0.4262 0.3897 0.5636 0.5587 0.3120 1.0816 1.6845 1.4402 1.1030 1.5518 0.5745 0.4835 1.0688 1.2678 1.2327 1.4135 1.5904 1.3185 1.2250 1.0224 1.1174 1.5721 0.9921 1.1206 1.7350 1.9250 0.9314 0.9559 0.9598 1.2491 0.9970 1.2661 1.5650 1.3388 1.1107 1.2378 1.2527 1.6689 1.5103 1.4736 1.4047 1.6487 1.4925 1.6341 1.5953 1.8863 1.3946 1.4130 1.5487 1.3781 1.4028 1.4019 1.3609 1.3641 1.4443 2.2039 2.4936 8.2737 7.1528 5.6036 5.3843 5.4268 5.6031 5.7591 5.6793 5.6938 5.8552 6.0278 6.0536 6.0980 6.1499 6.2239 6.2024 6.1950 6.2818 7.0257 8.0500 1.4897 8.3012 3.5006 0.1688 0.3795 3.3623 4.4608 2.2076 1.1876 7.5946 1.3798 5.6400 6.8039 12.0834 24.0793 9.8268 5.8969 4.9475 5.8327 22.0198 77.3028 0.7502 1.8821 1.0621 1.8191 2.2275 3.8525 130.9982 7.1821 3.6176 3.8414 1.7073 3.4264 3.4849 6.4411 6.3490 1.1819 3.1582 2.1253 6.4448 3.6307 1.8596 5.3870 0.5349 0.3347 60.4676 8.8418 48.5867 1.8911 3.7013 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