Gaussian 09 GINC-KIMIK2032 CBGUSER 000247783 EM64L-G09RevD.01 28-Jan-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 308.20359999999977 0 1 AuxInfo=1/0/N:20,19,15,16,11,12,21,22,17,18,8,14,9,23,13,7,10,24,5,6,2,1,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1,24.1/rA:42O1O1OO1NNCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s6s7;s9;s9;s6;s2s5;s11;s12;s13;s13;s15s16;s14;s17;s18;s21s22;s3s4s23;s7;s8;s8;s5;s6;s11;s12;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5253.inp" -scrdir="/scratch/" chk=000247783.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 000247783 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 22 22 23 10 14 24 42 24 7 14 28 10 13 29 8 10 25 9 26 27 11 12 15 30 16 31 17 18 20 19 32 19 33 21 34 22 35 36 37 38 39 23 40 23 41 24 1.2132 1.2255 1.3845 0.9938 1.2116 1.479 1.3994 1.0166 1.4066 1.4239 1.0443 1.538 1.5576 1.1281 1.5028 1.114 1.114 1.4028 1.4036 1.398 1.0881 1.3969 1.0884 1.4083 1.4155 1.4961 1.3979 1.0893 1.399 1.0895 1.3906 1.0963 1.3892 1.0893 1.0883 1.0995 1.0994 1.1046 1.407 1.0952 1.4067 1.0948 1.4685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 7 7 14 10 10 13 5 5 5 8 8 10 7 7 7 9 9 26 8 8 11 1 1 6 9 9 15 9 9 16 6 6 17 2 2 5 11 11 19 12 12 19 13 13 21 13 13 22 15 15 16 14 14 14 37 37 38 17 17 23 18 18 23 21 21 22 3 3 4 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 42 14 28 28 13 29 29 8 10 25 10 25 25 9 26 27 26 27 27 11 12 12 6 7 7 15 30 30 16 31 31 17 18 18 5 20 20 19 32 32 19 33 33 21 34 34 22 35 35 16 36 36 37 38 39 38 39 39 23 40 40 23 41 41 22 24 24 4 23 23 111.9037 120.5532 116.6901 122.2148 126.0183 117.8014 115.9935 111.2487 108.8012 109.1397 108.7675 109.7573 109.0913 112.3354 109.968 109.0236 111.6055 110.0966 103.4213 120.0644 120.2641 119.6712 123.8458 122.6608 113.4763 120.0259 120.2945 119.6739 120.0283 120.1795 119.7918 122.6682 116.9856 120.3436 119.6866 124.4706 115.8245 120.2379 119.8071 119.9547 120.2422 119.8261 119.9315 119.5008 120.3756 120.1235 119.578 120.5723 119.8497 119.7938 120.1359 120.0697 112.5769 112.5471 109.9868 107.8282 106.763 106.8123 120.4151 120.2058 119.3791 120.2428 120.4003 119.3569 119.9195 118.5427 121.5378 118.4892 111.7598 129.751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 14 14 14 28 28 28 7 7 28 28 13 13 29 29 10 10 29 29 5 5 5 10 10 10 25 25 25 5 5 8 8 25 25 7 7 26 26 27 27 8 8 12 12 8 8 11 11 9 9 30 30 9 9 31 31 6 6 18 18 6 6 17 17 2 2 2 5 5 5 11 11 32 32 12 12 33 33 13 13 34 34 13 13 35 35 17 17 40 40 18 18 41 41 21 21 22 22 3 3 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 7 7 7 7 7 7 14 14 14 14 10 10 10 10 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 4 23 8 10 25 8 10 25 2 20 2 20 1 7 1 7 17 18 17 18 9 26 27 9 26 27 9 26 27 1 6 1 6 1 6 11 12 11 12 11 12 15 30 15 30 16 31 16 31 19 32 19 32 19 33 19 33 21 34 21 34 22 35 22 35 37 38 39 37 38 39 16 36 16 36 15 36 15 36 23 40 23 40 23 41 23 41 22 24 22 24 21 24 21 24 3 4 3 4 0.068 -179.9496 -154.0982 86.0976 -32.8417 17.6433 -102.1609 138.8999 -7.7224 173.7613 -178.9978 2.4859 -0.6848 -179.2113 -175.4999 5.9736 3.8385 -176.7525 178.7362 -1.8548 56.9437 -68.0033 179.2599 176.768 51.8209 -60.9158 -63.951 171.102 58.3652 105.9047 -75.5489 -15.4293 163.117 -135.1257 43.4207 -111.3322 68.8807 12.7102 -167.0769 126.9614 -52.8257 -179.8798 -0.7496 -0.0914 179.0388 -179.9908 0.232 0.2212 -179.556 -0.1431 179.6469 -179.2787 0.5114 -0.1174 -179.9834 179.6606 -0.2053 179.2382 -0.8937 -0.1515 179.7166 -179.2473 0.8127 0.1762 -179.7637 -117.8835 120.0001 1.0369 60.553 -61.5633 179.4734 0.2475 179.9867 -179.5423 0.197 -0.117 -179.8564 179.7488 0.0094 0.0442 -179.9668 -179.8243 0.1648 -0.0929 179.9431 179.8475 -0.1166 0.0384 -179.9937 -179.9507 0.0172 -0.0135 -179.9804 179.951 -0.016 179.9623 -0.0579 -0.0703 179.9096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 12955 LenP2D= 40286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.43D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00356 0.00645 0.00782 0.00881 0.01183 0.01276 0.01372 0.01404 0.01510 0.01534 0.01732 0.01790 0.01823 0.01897 0.01951 0.02035 0.02045 0.02048 0.02081 0.02087 0.02089 0.02104 0.02107 0.02108 0.02113 0.02116 0.02118 0.02134 0.02140 0.03166 0.03373 0.03986 0.04516 0.05003 0.05440 0.06343 0.07117 0.07273 0.07518 0.09378 0.12930 0.15002 0.15483 0.15958 0.15993 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16041 0.16068 0.16318 0.18606 0.19331 0.21825 0.21978 0.22000 0.22002 0.22373 0.22934 0.23249 0.23514 0.24083 0.24765 0.24977 0.24995 0.25000 0.25044 0.25494 0.26006 0.26888 0.28870 0.30708 0.32077 0.32167 0.32433 0.32486 0.33138 0.33461 0.33723 0.33762 0.34213 0.34261 0.34288 0.34870 0.34890 0.34909 0.34994 0.35010 0.35036 0.35189 0.36006 0.39160 0.40580 0.41472 0.41622 0.41653 0.42307 0.43857 0.44354 0.44791 0.45231 0.45322 0.45611 0.45751 0.45928 0.46488 0.47888 0.47993 0.48898 0.52077 0.68286 0.74877 0.95029 0.98541 RFO step: Lambda=-3.91139507D-07. 1 2 3 0.00165843 0.00000130 0.00000000 0.00000099 0.00000058 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.39363 2.42133 2.66403 1.87907 2.37507 2.80253 2.60240 1.93320 2.62192 2.67435 1.97421 2.92398 2.95648 2.09522 2.87669 2.08792 2.08796 2.68073 2.68306 2.67390 2.07497 2.66753 2.07401 2.69181 2.69374 2.87407 2.67012 2.07082 2.67486 2.07072 2.65565 2.06182 2.65079 2.07171 2.07031 2.08884 2.08819 2.07717 2.68277 2.06933 2.68494 2.06583 2.79711 1.88885 2.14024 2.04636 2.08276 2.24125 1.99307 2.04430 1.92706 1.95324 1.85930 1.92028 1.92645 1.87603 1.97542 1.89499 1.86877 1.93879 1.93586 1.84392 2.10571 2.11064 2.06682 2.19222 2.13000 1.96083 2.11090 2.08415 2.08786 2.10924 2.08813 2.08578 2.15409 2.04008 2.08901 2.11397 2.13788 2.03133 2.09517 2.09218 2.09580 2.09804 2.09174 2.09340 2.08311 2.08380 2.11627 2.10166 2.08458 2.09694 2.08618 2.09896 2.09801 1.93827 1.94037 1.89921 1.88549 1.89811 1.90167 2.11406 2.10130 2.06783 2.09661 2.10479 2.08178 2.08192 2.06993 2.13133 2.11206 1.96696 2.20417 0.00123 -3.14077 -2.72727 1.41052 -0.63519 0.23504 -1.91035 2.32712 -0.15210 2.99337 -3.11082 0.03464 -0.02825 3.13038 -3.06330 0.09534 0.06310 -3.08271 3.09548 -0.05033 0.93923 -1.22206 3.07785 3.10373 0.94244 -1.04084 -1.11191 3.00999 1.02671 1.96013 -1.19781 -0.18911 2.93614 -2.28742 0.83782 -1.97542 1.16167 0.16167 -2.98442 2.20691 -0.93918 3.13164 -0.03512 -0.00557 3.11086 -3.13189 0.01925 0.00531 -3.12674 0.00066 3.13391 -3.11571 0.01754 -0.00014 -3.13614 3.13192 -0.00407 3.13648 -0.00775 -0.00078 3.13818 -3.13664 0.00784 0.00089 -3.13781 -2.09352 2.08972 -0.00475 1.04414 -1.05581 3.13291 0.00460 3.13764 -3.12863 0.00441 -0.00486 -3.13790 3.13113 -0.00192 0.00031 -3.14131 -3.13860 0.00297 -0.00052 -3.14131 3.13816 -0.00263 0.00006 3.14136 -3.14151 -0.00022 0.00004 -3.14124 3.14084 -0.00044 3.14144 -0.00059 -0.00046 3.14069 0.00009 0.00004 0.00001 0.00003 0.00009 -0.00002 0.00011 0.00002 0.00006 0.00004 -0.00003 0.00000 0.00007 0.00003 0.00000 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00004 -0.00001 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00006 0.00000 -0.00005 0.00002 -0.00002 -0.00004 0.00004 0.00000 -0.00005 0.00015 -0.00009 -0.00006 -0.00002 0.00005 -0.00002 -0.00004 0.00003 0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00010 0.00008 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00011 -0.00006 -0.00005 0.00011 -0.00002 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00005 -0.00004 0.00002 0.00003 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00005 0.00003 -0.00001 0.00001 0.00003 0.00006 0.00004 0.00000 0.00003 0.00001 0.00005 0.00000 0.00007 0.00002 0.00002 0.00000 0.00004 0.00002 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0.00000 0.00011 -0.00011 0.00012 -0.00004 -0.00008 -0.00001 0.00002 0.00000 -0.00024 -0.00029 0.00020 0.00007 0.00025 0.00001 0.00000 -0.00004 0.00004 -0.00008 0.00001 0.00007 0.00007 -0.00009 0.00003 0.00017 -0.00019 0.00002 -0.00044 0.00046 0.00062 0.00059 0.00072 -0.00154 -0.00157 -0.00143 -0.00015 -0.00094 0.00203 0.00123 0.00006 0.00000 -0.00005 -0.00011 -0.00038 -0.00040 -0.00027 -0.00029 -0.00007 0.00025 0.00002 0.00012 0.00044 0.00021 0.00008 0.00040 0.00017 0.00104 0.00110 0.00110 0.00116 0.00090 0.00096 -0.00235 -0.00234 -0.00254 -0.00253 -0.00250 -0.00249 0.00010 0.00024 0.00009 0.00023 -0.00012 -0.00012 -0.00011 -0.00011 -0.00001 0.00005 -0.00015 -0.00010 0.00006 0.00001 0.00006 0.00000 0.00004 0.00010 0.00006 0.00012 -0.00005 -0.00003 -0.00006 -0.00005 -0.00303 -0.00277 -0.00273 -0.00222 -0.00196 -0.00192 -0.00004 -0.00005 -0.00010 -0.00011 0.00002 0.00003 0.00007 0.00008 -0.00003 0.00003 -0.00009 -0.00003 0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00005 -0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00040 0.00056 -0.00039 0.00057 2.39370 2.42138 2.66410 1.87911 2.37516 2.80245 2.60250 1.93327 2.62201 2.67435 1.97411 2.92401 2.95663 2.09523 2.87671 2.08793 2.08792 2.68067 2.68308 2.67388 2.07500 2.66749 2.07404 2.69188 2.69374 2.87417 2.67009 2.07081 2.67486 2.07072 2.65566 2.06178 2.65072 2.07173 2.07032 2.08884 2.08823 2.07714 2.68269 2.06934 2.68486 2.06587 2.79716 1.88866 2.14033 2.04626 2.08245 2.24162 1.99286 2.04415 1.92688 1.95350 1.85914 1.92026 1.92670 1.87588 1.97553 1.89494 1.86884 1.93851 1.93584 1.84410 2.10567 2.11075 2.06675 2.19231 2.12982 1.96093 2.11095 2.08409 2.08787 2.10928 2.08815 2.08572 2.15431 2.03996 2.08890 2.11418 2.13794 2.03106 2.09517 2.09216 2.09583 2.09803 2.09173 2.09341 2.08311 2.08391 2.11617 2.10178 2.08454 2.09687 2.08617 2.09898 2.09801 1.93803 1.94009 1.89941 1.88556 1.89836 1.90167 2.11405 2.10126 2.06787 2.09654 2.10480 2.08185 2.08199 2.06984 2.13136 2.11223 1.96677 2.20419 0.00079 -3.14031 -2.72666 1.41111 -0.63447 0.23351 -1.91192 2.32569 -0.15224 2.99243 -3.10880 0.03587 -0.02819 3.13039 -3.06335 0.09523 0.06272 -3.08311 3.09522 -0.05062 0.93915 -1.22181 3.07787 3.10385 0.94288 -1.04062 -1.11183 3.01039 1.02688 1.96117 -1.19671 -0.18800 2.93730 -2.28652 0.83878 -1.97777 1.15933 0.15913 -2.98696 2.20441 -0.94167 3.13174 -0.03488 -0.00548 3.11109 -3.13201 0.01913 0.00519 -3.12685 0.00065 3.13395 -3.11587 0.01744 -0.00008 -3.13613 3.13198 -0.00407 3.13652 -0.00765 -0.00072 3.13830 -3.13669 0.00781 0.00083 -3.13786 -2.09655 2.08695 -0.00748 1.04192 -1.05777 3.13099 0.00456 3.13759 -3.12873 0.00430 -0.00484 -3.13788 3.13120 -0.00183 0.00027 -3.14128 -3.13869 0.00294 -0.00048 -3.14129 3.13818 -0.00262 0.00007 3.14136 -3.14156 -0.00027 0.00003 -3.14125 3.14085 -0.00043 3.14104 -0.00003 -0.00086 3.14126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000032 0.007277 0.001659 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.902173e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 22 22 23 10 14 24 42 24 7 14 28 10 13 29 8 10 25 9 26 27 11 12 15 30 16 31 17 18 20 19 32 19 33 21 34 22 35 36 37 38 39 23 40 23 41 24 1.2667 1.2813 1.4097 0.9944 1.2568 1.483 1.3771 1.023 1.3875 1.4152 1.0447 1.5473 1.5645 1.1087 1.5223 1.1049 1.1049 1.4186 1.4198 1.415 1.098 1.4116 1.0975 1.4244 1.4255 1.5209 1.413 1.0958 1.4155 1.0958 1.4053 1.0911 1.4027 1.0963 1.0956 1.1054 1.105 1.0992 1.4197 1.095 1.4208 1.0932 1.4802 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 24 7 7 14 10 10 13 5 5 5 8 8 10 7 7 7 9 9 26 8 8 11 1 1 6 9 9 15 9 9 16 6 6 17 2 2 5 11 11 19 12 12 19 13 13 21 13 13 22 15 15 16 14 14 14 37 37 38 17 17 23 18 18 23 21 21 22 3 3 4 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 42 14 28 28 13 29 29 8 10 25 10 25 25 9 26 27 26 27 27 11 12 12 6 7 7 15 30 30 16 31 31 17 18 18 5 20 20 19 32 32 19 33 33 21 34 34 22 35 35 16 36 36 37 38 39 38 39 39 23 40 40 23 41 41 22 24 24 4 23 23 108.223 122.6268 117.248 119.3334 128.4142 114.1947 117.1299 110.4123 111.9126 106.53 110.0238 110.3774 107.4886 113.1833 108.5749 107.0727 111.0845 110.9166 105.6486 120.6485 120.9309 118.4201 125.6051 122.0401 112.3474 120.9456 119.4132 119.6256 120.8504 119.6412 119.5062 123.4201 116.8882 119.6913 121.1216 122.4915 116.3866 120.0445 119.8732 120.0806 120.2088 119.8476 119.9428 119.3534 119.3928 121.2536 120.4164 119.4374 120.1459 119.5293 120.2616 120.2072 111.0544 111.1752 108.8167 108.0305 108.7536 108.9574 121.1265 120.3959 118.4777 120.1271 120.5957 119.2772 119.2854 118.5985 122.1161 121.0118 112.6987 126.2894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 42 42 14 14 14 28 28 28 7 7 28 28 13 13 29 29 10 10 29 29 5 5 5 10 10 10 25 25 25 5 5 8 8 25 25 7 7 26 26 27 27 8 8 12 12 8 8 11 11 9 9 30 30 9 9 31 31 6 6 18 18 6 6 17 17 2 2 2 5 5 5 11 11 32 32 12 12 33 33 13 13 34 34 13 13 35 35 17 17 40 40 18 18 41 41 21 21 22 3 3 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 24 24 7 7 7 7 7 7 14 14 14 14 10 10 10 10 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 4 23 8 10 25 8 10 25 2 20 2 20 1 7 1 7 17 18 17 18 9 26 27 9 26 27 9 26 27 1 6 1 6 1 6 11 12 11 12 11 12 15 30 15 30 16 31 16 31 19 32 19 32 19 33 19 33 21 34 21 34 22 35 22 35 37 38 39 37 38 39 16 36 16 36 15 36 15 36 23 40 23 40 23 41 23 41 22 24 22 24 21 24 21 24 3 4 3 0.0706 -179.9529 -156.2612 80.8168 -36.3938 13.467 -109.455 133.3344 -8.7145 171.5076 -178.2371 1.9849 -1.6186 179.3578 -175.514 5.4625 3.6155 -176.6265 177.3581 -2.8839 53.8136 -70.0189 176.3475 177.8306 53.998 -59.6355 -63.7076 172.4599 58.8263 112.3071 -68.6295 -10.835 168.2285 -131.0597 48.0037 -113.1834 66.5589 9.2629 -170.9949 126.4466 -53.8112 179.4297 -2.0124 -0.3189 178.239 -179.4438 1.103 0.3041 -179.1492 0.0377 179.5597 -178.5172 1.0048 -0.0083 -179.6874 179.4457 -0.2335 179.707 -0.444 -0.0446 179.8044 -179.7165 0.4491 0.051 -179.7834 -119.9497 119.732 -0.2719 59.8249 -60.4933 179.5027 0.2635 179.7735 -179.2575 0.2524 -0.2784 -179.7886 179.4004 -0.1098 0.0176 -179.9836 -179.8285 0.1703 -0.0297 -179.9838 179.8035 -0.1506 0.0037 179.9865 -179.9951 -0.0124 0.0023 -179.9799 179.957 -0.0252 179.9913 -0.0337 -0.0264 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:20,19,15,16,11,12,21,22,17,18,8,14,9,23,13,7,10,24,5,6,2,1,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1,24.1/rA:42O1O1OO1NNCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s6s7;s9;s9;s6;s2s5;s11;s12;s13;s13;s15s16;s14;s17;s18;s21s22;s3s4s23;s7;s8;s8;s5;s6;s11;s12;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.466782 0.000000 7.572079 8.249908 0.000000 7.061071 8.929282 2.232734 0.000000 3.319252 2.271317 9.194978 9.350037 0.000000 2.313297 2.855842 6.342158 6.522375 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14.263581 5.327691 8.074674 5.687628 4.733542 3.454383 7.014434 2.178898 3.917938 9.417512 6.206467 1.095831 3.438958 9.990848 10.379555 2.179327 6.184414 11.377529 11.718978 12.187691 13.637000 6.095048 4.746659 5.442748 4.547991 7.927185 2.503630 5.015361 0.000000 7.374105 6.300305 13.587049 13.815309 5.449972 7.404681 5.241465 4.734638 3.451877 6.715215 3.914808 2.175546 8.779678 5.915587 3.437589 1.095777 9.644368 9.468740 2.180060 6.433283 10.996141 10.843843 11.556945 13.018088 4.794269 5.603264 4.932598 5.435640 6.993635 5.012532 2.497515 4.346301 0.000000 2.222193 5.472265 5.845563 4.991527 5.135311 2.749091 4.337402 4.982618 6.487240 2.780108 7.343921 7.275928 2.178306 5.682595 8.727947 8.667164 1.091067 3.449489 9.319497 6.930220 2.180905 3.932317 3.454313 4.673685 4.818563 4.782392 4.826151 5.695404 3.778954 7.078388 6.953800 9.456172 9.358712 0.000000 4.898767 3.261633 4.828376 5.850752 4.886164 2.622393 4.755714 6.237329 7.247765 4.005529 8.259076 7.487198 2.184011 4.284281 9.328944 8.648560 3.454511 1.096300 9.506186 5.322344 3.915684 2.171207 3.442202 4.706600 4.541801 6.610322 6.430011 5.824672 2.301230 8.381959 6.964580 10.167299 9.035555 4.350284 0.000000 8.252713 7.429850 15.000708 15.100611 6.049985 8.628747 6.237765 5.469679 3.947435 7.752067 3.444039 3.443912 10.040249 6.648069 2.181043 2.182722 10.814634 10.838040 1.095562 6.727694 12.211142 12.231998 12.877705 14.356839 6.195207 5.956148 5.959356 5.602372 8.282604 4.347675 4.345356 2.514328 2.513627 10.410624 10.452237 0.000000 5.674671 3.184036 9.730211 10.228945 2.776289 4.836453 4.227662 5.143909 5.272296 4.828185 5.306676 5.906657 5.763777 2.177811 5.956868 6.496439 6.737142 6.070847 6.520769 1.105366 7.796969 7.234664 8.032142 9.348682 4.673110 5.172526 6.151638 2.665510 4.328640 5.222637 6.255430 6.329930 7.211963 6.841409 5.633614 7.248428 0.000000 6.207744 3.183989 10.800128 11.378690 2.782612 5.373202 4.154293 4.893866 4.557112 5.238085 4.603450 4.846970 6.539947 2.179068 4.933314 5.160482 7.634387 6.861795 5.201740 1.105022 8.809955 8.155023 9.056813 10.445823 4.311848 5.208320 5.890392 2.654401 4.698813 4.860570 5.253035 5.388223 5.752991 7.692146 6.276151 5.816526 1.788587 0.000000 6.427561 2.564037 9.589268 10.448325 3.370298 5.011731 4.647117 5.797991 5.819678 5.338921 6.125097 6.052997 5.919043 2.144704 6.620785 6.552453 7.139925 5.891908 6.822501 1.099192 8.133011 7.071425 8.120051 9.422013 4.673115 6.134584 6.687379 3.658598 4.194850 6.327612 6.189621 7.142293 7.028401 7.444353 5.167756 7.468622 1.792011 1.794013 0.000000 4.746547 7.226267 4.057134 2.580148 7.379998 4.667631 6.721843 7.494518 8.988868 5.164102 9.850051 9.711488 3.441217 7.653083 11.229944 11.104874 2.175148 3.914256 11.805069 8.791115 1.095043 3.435184 2.167272 2.671649 7.069914 7.295181 7.301587 7.990281 5.531829 9.553164 9.297976 11.944214 11.736927 2.525475 5.010549 12.891425 8.635391 9.695393 9.098959 0.000000 6.439858 5.738590 2.415378 4.014970 7.202660 4.592943 6.991501 8.370443 9.541192 5.907947 10.537912 9.860843 3.449190 6.678665 11.691073 11.080295 3.934465 2.173411 11.941843 7.586916 3.438838 1.093189 2.175525 2.758699 6.878418 8.593035 8.436598 8.075062 4.650626 10.542672 9.297305 12.502095 11.471719 5.025473 2.509721 12.913909 7.711677 8.611946 7.355773 4.331270 0.000000 8.617333 9.005265 0.994359 2.371952 10.165027 7.378553 9.828307 11.026875 12.363160 8.487871 13.322490 12.815588 5.998767 9.825875 14.583643 14.117888 5.692768 5.173187 14.956315 10.710128 4.444247 3.770897 3.254046 1.962869 9.854115 11.065416 10.956801 10.949740 7.725170 13.178911 12.247484 15.354348 14.561502 6.617379 5.819781 15.976721 10.657155 11.765803 10.538748 4.592564 3.380791 0.000000 0.6744270 0.0819995 0.0769284 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= 255 255 255 256 256 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 12924 LenP2D= 40135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.82D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 254 254 255 255 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1105.26803076147 -1105.16880595694 0.099224804535 -1105.58764098610 -0.418835029168 -1105.63044287144 -0.042801885341 -1105.75365468792 -0.123211816473 -1105.76117866660 -0.007523978682 -1105.76290636709 -0.001727700488 -1105.76310332980 -0.000196962717 -1105.76312275539 -0.000019425586 -1105.76319619936 -0.000073443972 -1105.76319582340 0.000000375958 -1105.76319661108 -0.000000787678 -1105.76319666797 -0.000000056890 -1105.76319670880 -0.000000040823 -1105.76319671188 -0.000000003086 -1105.76319671198 -0.000000000095 -1105.76319671199 -0.000000000015 -1105.76319671 17 1.101458998461e+03 -6.363184011146e+03 2.264870867709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.38048826e+00 7.33321175e-01 8.20525554e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012677916 -0.006236876 -0.072602727 -0.040246206 -0.032110997 0.047745799 -0.005038023 0.005463802 0.030747853 -0.028132244 -0.009516927 -0.065998547 0.000304003 -0.004154203 0.009455266 -0.001566173 0.001221149 0.004001627 -0.005788247 -0.004418779 0.004652666 -0.005842830 -0.004835455 -0.011900171 -0.008580335 0.000206592 -0.005132819 0.007875424 0.001965759 0.075742790 0.000275882 0.002247635 -0.001688684 -0.001044493 -0.002101856 0.002604209 0.018787319 -0.000085243 0.006004384 0.032277407 0.017848757 -0.055007206 0.008332442 0.007227143 -0.004928089 0.002452102 -0.007150412 0.008632492 0.006113184 -0.003120695 -0.016042937 0.003372379 -0.000040950 0.001033636 0.010212616 0.000234932 0.002424331 0.005163698 0.015850171 0.011878672 -0.006587296 -0.000584588 -0.005854997 -0.006713072 0.002300921 0.011190969 -0.005400529 -0.000558714 -0.005379743 0.018374384 0.006198796 0.042760306 -0.000816511 0.010557021 -0.008121458 0.000659052 0.000471463 0.006122243 -0.000956663 0.004286014 0.004370338 0.003666163 0.004588735 -0.000435875 0.003566994 -0.001295432 -0.010101653 -0.002837297 0.002950812 -0.004878385 -0.004052134 -0.003567756 0.002184901 0.003263325 0.002634151 -0.002046905 0.001613702 -0.002694817 0.003053357 -0.001718008 0.000951870 0.004997115 0.003290249 0.000358900 0.003402734 0.004862693 -0.000107943 0.001177431 -0.001254529 0.000645633 -0.004612102 0.003617475 -0.001668162 -0.002402650 -0.001018651 -0.002900278 -0.001660400 -0.000886961 0.000121017 0.000644386 0.000264419 -0.000258025 -0.001565916 0.002813206 -0.000923165 -0.004466245 0.075742790 0.015952848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1105.78208493978 -1105.78212020749 -0.000035267713 -1105.78212016445 0.000000043039 -1105.78212033959 -0.000000175139 -1105.78212047004 -0.000000130447 -1105.78212047975 -0.000000009708 -1105.78212048037 -0.000000000622 -1105.78212048040 -0.000000000038 -1105.78212048042 -0.000000000019 -1105.78212048 9 1.100447013822e+03 -6.333096732436e+03 2.250335822298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800804 -18.761327 -18.754647 -18.752477 -14.053907 -14.040967 -10.028640 -10.027905 -10.015362 -9.972623 -9.963776 -9.932524 -9.922010 -9.921819 -9.921328 -9.921168 -9.921143 -9.920482 -9.920224 -9.919404 -9.915940 -9.914178 -9.913298 -9.905871 -1.004614 -0.974400 -0.961950 -0.923555 -0.872770 -0.867561 -0.793607 -0.782681 -0.741567 -0.707907 -0.695130 -0.689109 -0.684967 -0.669808 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0.51590 0.25143 0.51580 0.25404 0.51568 0.25421 0.50589 0.18663 0.51341 0.23621 0.51539 0.25138 0.50409 0.25450 0.50402 0.25064 0.50456 0.22793 0.51036 0.22039 0.51169 0.21510 0.47334 0.14547 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.243720 -0.328427 -0.446532 -0.257551 -0.357260 -0.451882 -0.231474 -0.638779 0.499844 0.191713 -0.452071 -0.383336 0.479492 0.292031 -0.227828 -0.234064 -0.344430 -0.443924 -0.241268 -0.783642 -0.357089 -0.304800 0.265868 0.101992 0.290417 0.256406 0.249308 0.330014 0.369913 0.239143 0.232667 0.230161 0.230112 0.307478 0.250382 0.233231 0.241412 0.245336 0.267513 0.269248 0.273211 0.381187 0.00000 2.69990631e+00 8.14696385e-01 9.08622883e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8625 2.0708 2.3095 7.5310 -133.5125 -132.8924 -147.5878 3.2763 -12.3889 -3.6249 4.4851 5.1052 -9.5902 3.2763 -12.3889 -3.6249 146.4220 35.9605 33.3511 20.6665 54.0569 129.7247 9.9695 16.0718 25.6286 -23.2760 -14030.4281 -972.4823 -1336.1646 256.5654 -662.8691 466.0331 -249.4911 166.1894 -264.2873 -2699.2335 -2833.3008 -369.4362 -197.4549 126.6493 176.2101 0 -1105.7821205 6.735E-9 3.597E-5 3.3345319,3.7955641,-7.130096,2.4358287,-9.2108407,-2.6949972 C01 [X(C18H18N2O4)] 2.6999063 0.8146964 0.9086229 @ 0.000029610 0.000000698 -0.000096838 0.000063033 -0.000041087 0.000113104 0.000058126 -0.000000842 0.000052071 -0.000053383 -0.000027167 -0.000078957 0.000013949 -0.000045882 -0.000104375 -0.000086073 -0.000024469 -0.000003978 0.000055240 0.000024797 -0.000043976 -0.000027681 -0.000009376 -0.000020652 0.000009862 0.000011406 -0.000026223 0.000034507 -0.000035232 0.000121886 0.000014246 -0.000048965 0.000024578 0.000043010 0.000035779 0.000010639 0.000034461 0.000009318 0.000033200 -0.000127779 0.000035184 -0.000022993 -0.000005671 -0.000014168 0.000012773 -0.000014405 0.000003634 -0.000008405 -0.000042530 0.000001766 -0.000008405 -0.000052543 -0.000011180 -0.000040348 -0.000020432 0.000011562 -0.000005811 0.000024038 0.000080958 0.000054839 -0.000041902 0.000013505 0.000024852 0.000000440 -0.000006147 -0.000028618 0.000065688 -0.000010364 0.000027435 0.000044963 0.000026418 0.000008225 -0.000016076 0.000005223 0.000036899 0.000017486 0.000030127 0.000018682 0.000017588 0.000001419 0.000010016 0.000036654 0.000009576 0.000016718 0.000001496 0.000041046 -0.000044478 -0.000005303 0.000001489 0.000006288 0.000002228 -0.000000042 0.000007289 -0.000008156 -0.000003779 0.000008178 -0.000002875 0.000008033 0.000000235 -0.000029419 -0.000001830 0.000006547 -0.000002250 0.000002412 -0.000002016 -0.000002031 -0.000000775 0.000002820 -0.000001303 -0.000036554 -0.000033123 -0.000002020 -0.000032135 0.000011422 0.000002436 0.000002381 -0.000016996 0.000003808 -0.000006005 -0.000005212 -0.000006286 0.000004439 0.000012309 -0.000024748 -0.000005172 -0.000029601 308.20359999999977 AuxInfo=1/0/N:20,19,15,16,11,12,21,22,17,18,8,14,9,23,13,7,10,24,5,6,2,1,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1,24.1/rA:42O1O1OO1NNCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s6s7;s9;s9;s6;s2s5;s11;s12;s13;s13;s15s16;s14;s17;s18;s21s22;s3s4s23;s7;s8;s8;s5;s6;s11;s12;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000247783 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 0 1 AuxInfo=1/0/N:20,19,15,16,11,12,21,22,17,18,8,14,9,23,13,7,10,24,5,6,2,1,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1,24.1/rA:42O1O1OO1NNCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s6s7;s9;s9;s6;s2s5;s11;s12;s13;s13;s15s16;s14;s17;s18;s21s22;s3s4s23;s7;s8;s8;s5;s6;s11;s12;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6064.inp" -scrdir="/scratch/" chk=000247783-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 000247783 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000053 0.068804 0.021408 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.112320e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1876.5317702770 276 648 276 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:20,19,15,16,11,12,21,22,17,18,8,14,9,23,13,7,10,24,5,6,2,1,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1,24.1/rA:42O1O1OO1NNCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s6s7;s9;s9;s6;s2s5;s11;s12;s13;s13;s15s16;s14;s17;s18;s21s22;s3s4s23;s7;s8;s8;s5;s6;s11;s12;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.553808 0.000000 7.762330 8.014335 0.000000 7.176383 8.727734 2.322229 0.000000 3.457043 2.315661 9.199778 9.376115 0.000000 2.361314 2.771173 6.420676 6.544196 3.041661 0.000000 2.480865 2.848616 8.873875 8.864385 1.483033 2.454257 0.000000 2.802222 4.314703 10.103036 9.832582 2.488815 3.779809 1.547305 0.000000 4.315062 4.779817 11.416799 11.281219 2.947768 5.005393 2.562426 1.522279 0.000000 1.266655 3.311936 7.564638 7.366756 2.525631 1.387459 1.564500 2.549430 3.927402 0.000000 5.140651 5.624317 12.384498 12.185028 3.550334 6.016349 3.609406 2.555657 1.418583 4.892531 0.000000 5.227375 4.929657 11.853131 11.893937 3.656131 5.514453 3.211638 2.560289 1.419812 4.653946 2.438323 0.000000 3.005418 3.817494 5.057466 5.141787 4.362363 1.415206 3.836829 5.054510 6.365423 2.523471 7.349165 6.894527 0.000000 4.406107 1.281315 8.846468 9.356406 1.377133 3.216527 2.509620 3.764785 4.071739 3.287449 4.669456 4.455466 4.399127 0.000000 6.530202 6.458365 13.630804 13.530547 4.591520 7.237888 4.806497 3.860777 2.465534 6.199139 1.414968 2.822156 8.608327 5.493209 0.000000 6.595272 5.859418 13.145670 13.265067 4.671060 6.822117 4.511255 3.860146 2.462514 6.008685 2.819060 1.411598 8.219396 5.309625 2.443674 0.000000 2.935097 5.138202 4.866180 4.317647 5.264908 2.500486 4.596994 5.517516 6.966747 3.064367 7.884925 7.641510 1.424444 5.548263 9.229231 9.018244 0.000000 4.405173 3.932088 4.183953 4.888233 5.128853 2.420625 4.825536 6.198280 7.379548 3.754399 8.382619 7.756643 1.425462 4.784143 9.557055 9.008655 2.464244 0.000000 7.158629 6.563694 13.985811 14.033088 5.071321 7.590237 5.177216 4.374118 2.851878 6.675881 2.449613 2.450890 8.996694 5.778396 1.412968 1.415475 9.738365 9.840673 0.000000 5.682237 2.459371 9.751931 10.373260 2.463997 4.609652 3.862641 4.874545 4.880180 4.672188 5.103103 5.275281 5.659209 1.520892 5.673759 5.827693 6.777770 5.897465 6.013384 0.000000 4.291866 6.225083 3.714477 2.912954 6.582675 3.762633 5.983263 6.920432 8.371532 4.464224 9.282020 9.022800 2.442635 6.735549 10.628528 10.398994 1.405311 2.819421 11.137586 7.884610 0.000000 5.403499 5.283073 2.781218 3.713410 6.477649 3.716788 6.162595 7.473732 8.717636 4.965148 9.707163 9.121164 2.454440 6.127923 10.913514 10.391433 2.841342 1.402735 11.227156 7.148631 2.451016 0.000000 5.368269 6.303184 2.405969 2.443899 7.118405 4.250950 6.664593 7.797442 9.168805 5.263090 10.122030 9.700459 2.837551 6.999073 11.412661 11.036356 2.460275 2.446841 11.832373 8.063252 1.419663 1.420809 0.000000 6.730273 7.711268 1.409745 1.256836 8.578275 5.731001 8.138974 9.241297 10.631896 6.716554 11.572953 11.168204 4.317124 8.425640 12.875640 12.509007 3.796269 3.816290 13.309677 9.425370 2.493594 2.538835 1.480164 0.000000 3.219626 2.582123 8.884068 9.065927 2.089105 2.613594 1.108743 2.195038 2.857325 2.172450 4.103629 2.985816 3.987504 2.635702 5.114641 4.264684 4.923984 4.772508 5.183325 4.065708 6.255028 6.140041 6.787084 8.258997 0.000000 2.574899 4.870176 10.173162 9.718553 2.805949 4.060181 2.168885 1.104877 2.179040 2.716013 2.655872 3.470769 5.199386 4.173911 4.067144 4.638297 5.452027 6.443765 4.880733 5.138563 6.828568 7.641737 7.819492 9.223379 3.091620 0.000000 2.769402 4.912903 10.057486 9.673520 3.418263 3.952894 2.149139 1.104901 2.176945 2.739007 3.319671 2.840462 5.106583 4.593586 4.532082 4.189206 5.428567 6.300468 4.884046 5.831164 6.796566 7.509824 7.735702 9.144382 2.481291 1.760722 0.000000 3.870934 3.226226 10.000765 10.066429 1.023005 3.917094 2.152942 2.563250 2.740621 3.200135 2.927172 3.682543 5.184640 2.079270 3.948705 4.535638 5.947403 6.018084 4.649933 2.597489 7.268562 7.328371 7.888547 9.328977 2.902147 2.613226 3.637717 0.000000 3.231653 1.805985 6.739367 7.180229 2.741012 1.044709 2.463132 3.972538 4.950963 2.050506 5.973156 5.281517 2.107753 2.524471 7.068665 6.490296 3.412951 2.559755 7.295873 3.924664 4.550190 3.960004 4.783810 6.244607 2.338830 4.423454 4.277683 3.724768 0.000000 4.914329 5.927710 12.267231 11.931056 3.671239 6.053964 3.818727 2.756835 2.178985 4.859722 1.098029 3.434736 7.296951 4.883391 2.178041 3.916843 7.693253 8.402938 3.441573 5.247330 9.061019 9.668834 9.974874 11.391347 4.553153 2.395913 3.573196 2.887272 6.138726 0.000000 5.077166 4.687390 11.289839 11.395067 3.844311 5.128606 3.119093 2.767614 2.182145 4.421641 3.435721 1.097518 6.455319 4.502334 3.919599 2.173298 7.242151 7.248295 3.441534 5.530388 8.581475 8.588051 9.196101 10.645255 2.565946 3.829204 2.748089 4.144677 4.873595 4.345510 0.000000 7.267945 7.267170 14.410429 14.263582 5.327691 8.074674 5.687629 4.733543 3.454383 7.014434 2.178898 3.917938 9.417513 6.206467 1.095831 3.438958 9.990848 10.379555 2.179327 6.184414 11.377529 11.718978 12.187692 13.637000 6.095048 4.746659 5.442748 4.547991 7.927185 2.503630 5.015361 0.000000 7.374105 6.300304 13.587049 13.815309 5.449971 7.404681 5.241465 4.734638 3.451877 6.715215 3.914809 2.175547 8.779678 5.915587 3.437590 1.095778 9.644368 9.468739 2.180060 6.433283 10.996141 10.843843 11.556945 13.018087 4.794269 5.603264 4.932598 5.435640 6.993634 5.012532 2.497515 4.346303 0.000000 2.222193 5.472265 5.845564 4.991527 5.135311 2.749091 4.337402 4.982617 6.487241 2.780107 7.343921 7.275927 2.178307 5.682595 8.727946 8.667164 1.091067 3.449489 9.319498 6.930220 2.180905 3.932318 3.454313 4.673685 4.818563 4.782392 4.826151 5.695404 3.778954 7.078388 6.953800 9.456172 9.358711 0.000000 4.898767 3.261633 4.828376 5.850753 4.886164 2.622393 4.755713 6.237329 7.247765 4.005529 8.259076 7.487197 2.184011 4.284282 9.328944 8.648560 3.454511 1.096301 9.506186 5.322343 3.915685 2.171207 3.442202 4.706599 4.541801 6.610321 6.430011 5.824672 2.301231 8.381959 6.964580 10.167299 9.035554 4.350284 0.000000 8.252713 7.429850 15.000708 15.100611 6.049984 8.628747 6.237765 5.469680 3.947435 7.752067 3.444039 3.443913 10.040250 6.648069 2.181044 2.182721 10.814633 10.838039 1.095562 6.727694 12.211142 12.231998 12.877705 14.356839 6.195207 5.956147 5.959356 5.602372 8.282604 4.347675 4.345355 2.514328 2.513628 10.410624 10.452237 0.000000 5.674671 3.184036 9.730211 10.228945 2.776289 4.836453 4.227662 5.143909 5.272296 4.828184 5.306676 5.906657 5.763777 2.177811 5.956868 6.496439 6.737142 6.070847 6.520769 1.105365 7.796969 7.234664 8.032142 9.348681 4.673109 5.172526 6.151638 2.665510 4.328639 5.222637 6.255429 6.329930 7.211963 6.841409 5.633614 7.248427 0.000000 6.207744 3.183990 10.800129 11.378691 2.782613 5.373202 4.154293 4.893867 4.557112 5.238085 4.603450 4.846969 6.539948 2.179069 4.933314 5.160482 7.634387 6.861796 5.201740 1.105023 8.809955 8.155023 9.056813 10.445823 4.311848 5.208319 5.890392 2.654402 4.698813 4.860570 5.253035 5.388223 5.752991 7.692146 6.276152 5.816526 1.788587 0.000000 6.427561 2.564038 9.589268 10.448325 3.370298 5.011730 4.647117 5.797991 5.819678 5.338921 6.125097 6.052997 5.919043 2.144704 6.620785 6.552453 7.139925 5.891908 6.822501 1.099192 8.133011 7.071424 8.120051 9.422012 4.673115 6.134583 6.687379 3.658598 4.194850 6.327612 6.189621 7.142293 7.028402 7.444353 5.167755 7.468622 1.792011 1.794014 0.000000 4.746548 7.226266 4.057134 2.580148 7.379998 4.667631 6.721843 7.494518 8.988869 5.164102 9.850051 9.711488 3.441217 7.653083 11.229944 11.104874 2.175149 3.914256 11.805070 8.791114 1.095043 3.435184 2.167272 2.671648 7.069914 7.295181 7.301588 7.990281 5.531829 9.553165 9.297976 11.944214 11.736927 2.525475 5.010550 12.891425 8.635391 9.695394 9.098959 0.000000 6.439858 5.738590 2.415378 4.014970 7.202660 4.592943 6.991501 8.370442 9.541192 5.907946 10.537913 9.860842 3.449190 6.678665 11.691073 11.080295 3.934465 2.173411 11.941843 7.586915 3.438839 1.093189 2.175525 2.758699 6.878418 8.593035 8.436598 8.075062 4.650626 10.542672 9.297305 12.502095 11.471719 5.025473 2.509721 12.913908 7.711677 8.611946 7.355773 4.331270 0.000000 8.617334 9.005264 0.994359 2.371952 10.165027 7.378553 9.828306 11.026874 12.363160 8.487870 13.322490 12.815587 5.998767 9.825875 14.583643 14.117888 5.692768 5.173187 14.956315 10.710127 4.444247 3.770897 3.254046 1.962869 9.854115 11.065416 10.956801 10.949739 7.725170 13.178911 12.247484 15.354348 14.561502 6.617379 5.819781 15.976721 10.657155 11.765803 10.538747 4.592563 3.380791 0.000000 C18H18N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:20,19,15,16,11,12,21,22,17,18,8,14,9,23,13,7,10,24,5,6,2,1,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1,24.1/rA:42O1O1OO1NNCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s6s7;s9;s9;s6;s2s5;s11;s12;s13;s13;s15s16;s14;s17;s18;s21s22;s3s4s23;s7;s8;s8;s5;s6;s11;s12;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6744270 0.0819995 0.0769284 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 12924 LenP2D= 40135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.82D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 254 254 255 255 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1105.29156389347 -1105.07593767874 0.215626214723 -1105.58119399741 -0.505256318664 -1105.61196268259 -0.030768685178 -1105.75978876754 -0.147826084951 -1105.77795328069 -0.018164513152 -1105.78176100093 -0.003807720242 -1105.78210627590 -0.000345274974 -1105.78214713809 -0.000040862190 -1105.78212870048 0.000018437616 -1105.78212780327 0.000000897212 -1105.78212929044 -0.000001487178 -1105.78212932045 -0.000000030011 -1105.78212939924 -0.000000078785 -1105.78212940621 -0.000000006969 -1105.78212940631 -0.000000000097 -1105.78212940634 -0.000000000034 -1105.78212940639 -0.000000000050 -1105.78212941 18 1.100446930210e+03 -6.333096441728e+03 2.250335611835e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272052. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 7.64D+02 2.08D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 2.13D+02 3.05D+00. 126 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 1.02D+00 1.81D-01. 126 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 7.77D-04 3.24D-03. 96 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 1.41D-07 5.33D-05. 13 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 1.28D-11 4.50D-07. 2 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 3.17D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 615 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.729 7.294 182.554 -8.895 24.006 152.622 591.873 12.623 376.825 -25.873 98.295 311.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4205.300S 2018-01-28T12:20:11.000+01:00 -18.80081 -18.76133 -18.75465 -18.75248 -14.05391 -14.04098 -10.02864 -10.02791 -10.01537 -9.97262 -9.96378 -9.93253 -9.92201 -9.92182 -9.92133 -9.92116 -9.92115 -9.92048 -9.92023 -9.91941 -9.91594 -9.91418 -9.91330 -9.90587 -1.00461 -0.97440 -0.96195 -0.92356 -0.87277 -0.86757 -0.79361 -0.78268 -0.74157 -0.70791 -0.69513 -0.68911 -0.68497 -0.66981 -0.62707 -0.59445 -0.57545 -0.56609 -0.55872 -0.54209 -0.53674 -0.52121 -0.49647 -0.48460 -0.46827 -0.46642 -0.45895 -0.44294 -0.42289 -0.41905 -0.41455 -0.40942 -0.39898 -0.39524 -0.39152 -0.38974 -0.38781 -0.38274 -0.37957 -0.37311 -0.37158 -0.36787 -0.36031 -0.34880 -0.34585 -0.33288 -0.33045 -0.32890 -0.32674 -0.31334 -0.31052 -0.30598 -0.27790 -0.26487 -0.25581 -0.24213 -0.23547 -0.23428 -0.23400 -0.22527 -0.21246 -0.20535 -0.08693 -0.05712 -0.05394 -0.04985 -0.04293 -0.03948 0.01997 0.04128 0.04709 0.06745 0.07638 0.08176 0.08779 0.09684 0.09987 0.10811 0.11527 0.11819 0.11915 0.12629 0.13188 0.14195 0.14389 0.14611 0.15074 0.15494 0.15755 0.16353 0.16473 0.17023 0.17473 0.17710 0.18821 0.19310 0.20449 0.21164 0.21794 0.22350 0.22830 0.23397 0.23459 0.24511 0.25321 0.25691 0.26122 0.26800 0.27008 0.27316 0.27594 0.28611 0.29194 0.29696 0.29882 0.29956 0.31356 0.31550 0.32612 0.33214 0.33709 0.34324 0.34631 0.35204 0.35513 0.35826 0.36079 0.36257 0.36608 0.37011 0.38240 0.38828 0.39365 0.39499 0.39953 0.40348 0.41046 0.41163 0.42239 0.42463 0.43190 0.43197 0.43557 0.43906 0.45770 0.46204 0.46567 0.47433 0.47579 0.48777 0.49503 0.50376 0.50781 0.51735 0.52159 0.53310 0.55492 0.57176 0.58799 0.59729 0.60344 0.61336 0.61824 0.62666 0.63331 0.64271 0.64821 0.65579 0.66123 0.66306 0.69302 0.69784 0.70048 0.71288 0.73528 0.76223 0.77435 0.78992 0.80134 0.82074 0.82781 0.83518 0.83912 0.84924 0.86450 0.87136 0.89181 0.90518 0.90638 0.91943 0.92886 0.93770 0.95332 0.95681 0.97078 0.98057 0.99515 1.01476 1.02212 1.02810 1.03551 1.05276 1.06036 1.06944 1.07763 1.08815 1.10282 1.12002 1.13346 1.14888 1.16897 1.20375 1.22075 1.24025 1.26280 1.29975 1.30625 1.31856 1.37985 1.39089 1.45027 1.47472 1.48310 1.51213 1.58521 1.67815 1.71169 1.73143 22.26753 22.32504 22.37286 22.45548 22.48138 22.52616 22.53933 22.57127 22.57564 22.59417 22.59802 22.63617 22.64741 22.66278 22.67059 22.72612 22.76171 22.77471 31.46723 31.53026 41.46833 41.53104 41.54798 41.55334 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.243666 -0.328422 -0.446508 -0.257555 -0.357198 -0.451820 -0.231307 -0.638993 0.499728 0.191439 -0.451961 -0.383326 0.479487 0.291962 -0.227869 -0.234050 -0.344494 -0.443815 -0.241235 -0.783544 -0.356936 -0.304877 0.265776 0.101970 0.290439 0.256470 0.249357 0.330003 0.369900 0.239127 0.232716 0.230168 0.230106 0.307504 0.250383 0.233214 0.241379 0.245316 0.267500 0.269195 0.273246 0.381189 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N C C C C C C C C C C C C C C C C C C -0.243666 -0.328422 -0.065319 -0.257555 -0.027196 -0.081920 0.059132 -0.133166 0.499728 0.191439 -0.212833 -0.150609 0.479487 0.291962 0.002298 -0.003943 -0.036990 -0.193432 -0.008020 -0.029348 -0.087741 -0.031631 0.265776 0.101970 0.00000 2.62219344e+00 1.35938449e+00 -2.34162933e-01 3.68728952e+02 7.29366633e+00 1.82554415e+02 -8.89501741e+00 2.40062884e+01 1.52621748e+02 -76.4929 -5.1336 -2.0821 -0.0003 0.0005 0.0007 4.5471 15.0362 30.4088 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -76.4687 14.9292 30.2974 32.6086 41.1004 44.0635 67.8767 73.6575 86.3508 91.4423 120.7395 151.0696 166.0523 169.5375 193.2402 228.4658 238.9203 290.7425 326.9530 333.4843 343.9647 378.4399 403.8365 413.6737 419.0869 442.6326 487.2724 510.6377 512.6157 536.7815 555.2204 584.8813 587.0710 590.0300 606.3040 617.2239 627.7397 672.2280 689.4853 707.3390 714.8548 750.5647 764.5362 772.1514 827.1622 830.7166 846.1650 855.2373 859.3251 886.0512 914.5305 927.7383 946.7475 955.8944 978.0260 987.0416 989.0957 990.6729 996.1319 998.9676 1011.0065 1019.6266 1026.1774 1038.2428 1041.4590 1090.4985 1109.9529 1125.1171 1150.4173 1160.4150 1173.7347 1188.9829 1196.7826 1207.5308 1218.8684 1272.2167 1281.4928 1288.4726 1307.5516 1319.0135 1322.0217 1334.0548 1343.8430 1378.0178 1382.0102 1383.4653 1428.6051 1440.4048 1442.1773 1459.9612 1467.2101 1484.0840 1488.6477 1504.5576 1544.3524 1579.1476 1591.8032 1593.7792 1614.3091 1625.3609 1642.3231 1650.4586 2989.1628 2995.1098 3015.1883 3071.3087 3080.8339 3110.9397 3115.8630 3133.4534 3133.4845 3138.2259 3145.8739 3151.9967 3155.8481 3164.5453 3179.3081 3196.9392 3527.7112 3533.8634 1.0394 6.0261 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