Gaussian 09 GINC-KIMIK2073 CBGUSER 000229449 EM64L-G09RevD.01 5-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 250.14939999999984 0 1 AuxInfo=1/0/N:18,17,14,12,11,10,15,13,19,16,9,8,6,5,4,7,1,3,2/CRV:7.3,8.3,9.3,10.3,13.2,17.1,18.1,19.1/rA:38O1O1O1NNN2NNCCCCC3CC3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s4;s9;s10;s11;s1s5s9;s12;s6s9;s2s4s5;s14;s17;s3s7s8;s10;s10;s11;s11;s12;s12;s4;s14;s14;s15;s5;s17;s17;s18;s18;s18;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30235.inp" -scrdir="/scratch/" chk=000229449.chk nprocshared=4 mem=3GB #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 000229449 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 16 16 16 14 14 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 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 (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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 17 17 17 18 18 18 13 16 19 9 16 26 13 16 30 7 15 19 36 19 37 38 10 13 15 11 20 21 12 22 23 14 24 25 17 27 28 29 18 31 32 33 34 35 1.2027 1.2049 1.2081 1.4925 1.4098 1.0197 1.414 1.4475 1.0161 1.3621 1.2997 1.4453 1.0268 1.4134 1.016 1.0075 1.5389 1.5706 1.5218 1.5332 1.11 1.1111 1.5346 1.1093 1.1079 1.5345 1.1075 1.1073 1.5352 1.1072 1.1073 1.0991 1.527 1.1076 1.1077 1.0957 1.096 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 16 13 13 16 7 6 6 19 19 19 37 4 4 4 10 10 13 9 9 9 11 11 20 10 10 10 12 12 22 11 11 11 14 14 24 1 1 5 12 12 12 17 17 27 6 6 9 2 2 4 14 14 14 18 18 31 17 17 17 33 33 34 3 3 7 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 16 26 26 16 30 30 15 19 36 36 37 38 38 10 13 15 13 15 15 11 20 21 20 21 21 12 22 23 22 23 23 14 24 25 24 25 25 5 9 9 17 27 28 27 28 28 9 29 29 4 5 5 18 31 32 31 32 32 33 34 35 34 35 35 7 8 8 112.1892 119.7122 122.2179 112.4238 124.8493 122.7076 120.0023 116.1185 122.0385 120.5251 115.5474 121.6512 113.7995 111.4098 102.3957 114.0377 111.6261 109.5096 107.6511 113.3629 108.9325 108.6389 109.7891 109.7792 106.0716 110.988 109.9674 110.2662 109.795 109.7022 106.0008 111.1985 109.9788 110.031 109.7795 109.8001 105.9174 125.2666 128.5632 106.1586 111.4442 110.0214 109.9993 109.7633 109.7551 105.6977 118.0412 128.0639 113.872 128.4748 125.0446 106.4167 111.6525 109.8946 109.8812 109.6964 109.6854 105.8664 111.1916 111.6418 111.6262 107.409 107.3925 107.3468 124.9359 122.558 112.4445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 26 26 26 9 9 26 26 16 16 30 30 13 13 30 30 15 15 7 7 6 6 36 36 37 37 38 38 4 4 4 13 13 13 15 15 15 4 4 10 10 15 15 4 4 10 10 13 13 9 9 9 20 20 20 21 21 21 10 10 10 22 22 22 23 23 23 11 11 11 24 24 24 25 25 25 12 12 12 27 27 27 28 28 28 14 14 14 31 31 31 32 32 32 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 16 16 16 16 13 13 13 13 16 16 16 16 7 7 15 15 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 13 15 10 13 15 2 5 2 5 1 9 1 9 2 4 2 4 19 36 9 29 3 8 3 8 3 7 3 7 11 20 21 11 20 21 11 20 21 1 5 1 5 1 5 6 29 6 29 6 29 12 22 23 12 22 23 12 22 23 14 24 25 14 24 25 14 24 25 17 27 28 17 27 28 17 27 28 18 31 32 18 31 32 18 31 32 33 34 35 33 34 35 33 34 35 -125.7347 -6.2962 109.6779 80.6663 -159.8952 -43.9211 -176.2201 6.6058 -23.3801 159.4459 -178.6413 0.2096 2.9262 -178.2229 178.577 -4.1252 -2.9517 174.346 -172.4299 -5.4862 -178.8188 3.0381 7.0525 -175.7511 -160.1027 17.0938 -10.8204 171.9064 -155.9123 26.8145 59.0924 -178.3559 -63.2327 -54.7034 67.8482 -177.0285 -173.8152 -51.2635 63.8597 -177.6934 3.5065 -58.4064 122.7935 61.8024 -116.9977 30.2591 -151.3396 -95.3374 83.0639 143.1253 -38.4734 -178.5847 -56.8962 59.6416 59.3396 -178.972 -62.4341 -56.8952 64.7932 -178.6689 179.9707 58.1539 -58.1508 58.1815 -63.6353 -179.9401 -57.9266 -179.7433 63.9519 -179.8433 58.1661 -57.8784 -57.9106 -179.9013 64.0543 58.1441 -63.8466 -179.891 -179.9975 -58.0391 58.0674 -57.8578 64.1006 -179.7929 57.8965 179.8548 -64.0386 -179.9666 60.0958 -60.0605 57.9609 -61.9767 177.867 -57.9187 -177.8564 61.9874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 228 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 9632 LenP2D= 30392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.37D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00251 0.00299 0.00308 0.00309 0.00326 0.00409 0.00434 0.00561 0.01130 0.01170 0.01246 0.01317 0.01341 0.01497 0.01769 0.01824 0.02507 0.03359 0.03418 0.03461 0.03492 0.03567 0.04124 0.04455 0.04750 0.04775 0.04794 0.04818 0.04853 0.05196 0.05402 0.05487 0.05562 0.06166 0.08189 0.08303 0.08350 0.08383 0.08418 0.08585 0.11702 0.12114 0.12223 0.12237 0.12272 0.12576 0.14618 0.15493 0.15864 0.15947 0.15997 0.16000 0.16001 0.16023 0.16087 0.18973 0.21476 0.21903 0.21914 0.21923 0.22028 0.22140 0.22443 0.23891 0.24084 0.24988 0.25035 0.25204 0.25726 0.26264 0.28303 0.28963 0.29008 0.29100 0.29487 0.29876 0.30943 0.32001 0.32493 0.32602 0.32708 0.32827 0.32847 0.32856 0.32875 0.32886 0.32897 0.33080 0.33875 0.34124 0.34165 0.35046 0.36871 0.38045 0.41351 0.42624 0.43272 0.43834 0.44564 0.45061 0.45674 0.47034 0.52888 0.67829 0.78963 1.00529 1.03014 RFO step: Lambda=-6.76688813D-07. 1 2 3 0.00167551 0.00000317 0.00000000 0.00000205 0.00000054 0.00000054 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 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 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 2.37083 2.36432 2.37064 2.78133 2.62281 1.93071 2.62714 2.72565 1.92851 2.59672 2.46658 2.69200 1.94689 2.63382 1.92207 1.92395 2.96039 2.94684 2.87957 2.91554 2.09326 2.09328 2.92078 2.09288 2.09516 2.92035 2.09807 2.09768 2.92096 2.09783 2.09749 2.09127 2.91789 2.09624 2.09630 2.08928 2.09102 2.09079 1.97866 2.11228 2.11863 1.97689 2.18105 2.12403 2.09153 2.07503 2.10740 2.10012 2.03282 2.17057 2.07365 1.97598 1.78410 1.95764 1.91384 1.90699 1.92191 1.99715 1.87630 1.87179 1.91716 1.92200 1.87487 1.95548 1.90873 1.91643 1.91119 1.90149 1.86847 1.96976 1.90953 1.91084 1.90620 1.90729 1.85680 2.23612 2.20202 1.84494 1.97675 1.90846 1.90741 1.90573 1.90676 1.85475 2.05961 2.19416 2.02831 2.26092 2.18482 1.83743 1.97006 1.90577 1.90564 1.91194 1.91170 1.85518 1.94649 1.93695 1.93664 1.88147 1.88151 1.87804 2.16468 2.15769 1.96074 -2.07755 -0.02044 2.03764 1.46168 -2.76440 -0.70632 -3.08247 0.05558 -0.34014 2.79791 -3.09488 0.06128 -0.00551 -3.13254 3.06430 -0.07395 -0.02699 3.11795 -3.09792 0.00566 3.10795 0.01889 0.09767 -3.05688 -3.00607 0.12257 0.01785 -3.11085 -3.00301 0.15148 0.98287 3.11724 -1.15439 -0.99702 1.13735 -3.13428 -3.10497 -0.97060 1.04096 3.13125 -0.02454 -1.05102 2.07638 1.04787 -2.10792 0.39131 -2.79781 -1.81456 1.27950 2.36561 -0.82351 -3.07750 -0.95511 1.09026 1.09372 -3.06708 -1.02171 -0.96778 1.15461 -3.08320 3.13595 1.00979 -1.01875 1.01497 -1.11119 -3.13973 -1.02323 3.13380 1.10526 3.13880 1.00926 -1.01429 -1.01636 3.13729 1.11374 1.00830 -1.12123 3.13840 3.13565 -1.01653 1.00504 -1.01648 1.11453 3.13610 1.00519 3.13620 -1.12542 3.14008 1.04200 -1.04518 1.01254 -1.08553 3.11046 -1.01591 -3.11399 1.08201 0.00029 0.00025 0.00002 0.00022 0.00001 -0.00005 0.00010 -0.00008 -0.00005 -0.00007 0.00011 -0.00008 0.00000 0.00008 -0.00004 -0.00002 -0.00013 -0.00014 0.00010 0.00004 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00008 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00004 -0.00004 0.00001 0.00003 0.00000 -0.00002 0.00002 0.00006 -0.00003 0.00005 -0.00003 0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00006 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00001 0.00004 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00008 0.00006 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00000 -0.00004 -0.00005 0.00000 -0.00003 -0.00005 0.00000 -0.00003 -0.00003 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00002 0.00004 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00012 0.00003 0.00010 0.00010 0.00004 0.00008 -0.00010 0.00000 -0.00006 0.00000 0.00002 0.00003 0.00018 0.00005 0.00008 -0.00011 -0.00004 0.00016 0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00009 -0.00018 -0.00008 0.00004 -0.00012 0.00009 0.00004 0.00007 -0.00006 0.00004 0.00014 0.00008 -0.00004 -0.00012 0.00003 -0.00011 0.00030 0.00011 -0.00021 0.00008 0.00012 -0.00016 0.00000 0.00003 -0.00007 0.00002 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00008 -0.00001 -0.00004 0.00000 -0.00002 -0.00001 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0.00006 -0.00110 -0.00039 -0.00090 -0.00015 -0.00027 0.00075 0.00064 0.00041 0.00055 -0.00032 -0.00018 -0.00031 -0.00019 0.00040 0.00052 -0.00074 0.00140 0.00073 -0.00037 0.00092 0.00107 -0.00123 -0.00108 0.00151 0.00135 -0.00095 -0.00110 0.00078 0.00051 0.00054 0.00062 0.00036 0.00038 0.00057 0.00030 0.00032 -0.00051 -0.00065 -0.00047 -0.00060 -0.00021 -0.00034 0.00077 0.00177 0.00106 0.00206 0.00034 0.00134 0.00028 0.00036 0.00029 0.00042 0.00050 0.00043 0.00053 0.00061 0.00054 0.00020 0.00017 0.00022 0.00011 0.00008 0.00013 0.00002 -0.00001 0.00004 0.00035 0.00032 0.00031 0.00037 0.00034 0.00034 0.00030 0.00026 0.00026 0.00042 0.00044 0.00043 0.00046 0.00047 0.00046 0.00043 0.00045 0.00044 0.00021 0.00020 0.00022 0.00018 0.00017 0.00018 0.00022 0.00021 0.00022 0.00042 0.00039 0.00009 0.00066 0.00002 -0.00006 0.00014 -0.00038 -0.00008 -0.00016 0.00016 -0.00024 0.00002 0.00014 -0.00008 0.00000 -0.00060 -0.00062 0.00055 0.00008 -0.00001 0.00002 0.00004 -0.00004 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00004 -0.00004 -0.00021 0.00004 -0.00002 -0.00003 -0.00007 -0.00008 -0.00008 -0.00016 -0.00008 0.00024 -0.00006 -0.00021 0.00025 0.00027 0.00000 0.00025 -0.00014 0.00029 0.00003 0.00011 -0.00031 -0.00014 -0.00017 0.00106 0.00010 -0.00054 0.00001 0.00016 -0.00002 -0.00020 0.00017 -0.00013 0.00000 0.00004 -0.00020 0.00006 0.00008 0.00002 0.00014 -0.00002 -0.00002 -0.00001 -0.00005 -0.00006 -0.00024 0.00001 0.00024 -0.00009 0.00005 0.00005 0.00004 0.00000 -0.00005 -0.00051 0.00021 0.00034 -0.00016 0.00009 0.00008 0.00006 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00000 -0.00002 -0.00003 0.00017 -0.00005 -0.00012 -0.00178 -0.00075 -0.00155 -0.00182 -0.00079 -0.00158 -0.00045 0.00082 -0.00050 0.00077 0.00121 0.00009 0.00080 -0.00032 0.00066 -0.00054 0.00107 -0.00013 -0.00202 0.00151 0.00052 -0.00046 -0.00188 -0.00185 -0.00540 -0.00537 -0.00008 -0.00011 -0.00442 -0.00445 0.00107 0.00094 0.00085 0.00076 0.00062 0.00054 0.00070 0.00057 0.00049 -0.00071 0.00038 -0.00066 0.00044 -0.00020 0.00090 0.00215 0.00304 0.00260 0.00348 0.00156 0.00245 0.00008 0.00018 0.00011 0.00001 0.00012 0.00005 0.00019 0.00030 0.00022 0.00015 0.00008 0.00017 0.00006 -0.00002 0.00007 -0.00004 -0.00012 -0.00003 0.00031 0.00029 0.00029 0.00038 0.00036 0.00036 0.00028 0.00025 0.00026 0.00055 0.00056 0.00053 0.00058 0.00059 0.00056 0.00054 0.00056 0.00053 0.00018 0.00016 0.00019 0.00014 0.00013 0.00016 0.00019 0.00018 0.00021 2.37124 2.36472 2.37073 2.78199 2.62283 1.93065 2.62728 2.72526 1.92844 2.59656 2.46674 2.69176 1.94690 2.63396 1.92199 1.92395 2.95979 2.94623 2.88012 2.91562 2.09324 2.09330 2.92081 2.09284 2.09515 2.92033 2.09805 2.09766 2.92098 2.09779 2.09745 2.09106 2.91792 2.09621 2.09627 2.08921 2.09094 2.09071 1.97850 2.11219 2.11887 1.97683 2.18085 2.12428 2.09180 2.07503 2.10765 2.09998 2.03311 2.17060 2.07376 1.97567 1.78396 1.95747 1.91489 1.90709 1.92136 1.99717 1.87646 1.87177 1.91696 1.92218 1.87474 1.95548 1.90877 1.91623 1.91125 1.90157 1.86849 1.96990 1.90951 1.91083 1.90620 1.90723 1.85674 2.23588 2.20203 1.84518 1.97666 1.90851 1.90746 1.90577 1.90676 1.85471 2.05910 2.19437 2.02865 2.26076 2.18491 1.83751 1.97012 1.90578 1.90562 1.91191 1.91168 1.85516 1.94652 1.93693 1.93667 1.88147 1.88149 1.87801 2.16485 2.15764 1.96061 -2.07933 -0.02119 2.03610 1.45986 -2.76519 -0.70790 -3.08292 0.05640 -0.34063 2.79869 -3.09367 0.06137 -0.00471 -3.13286 3.06496 -0.07449 -0.02592 3.11782 -3.09993 0.00717 3.10848 0.01843 0.09579 -3.05873 -3.01147 0.11720 0.01777 -3.11096 -3.00743 0.14702 0.98393 3.11818 -1.15353 -0.99627 1.13797 -3.13374 -3.10427 -0.97003 1.04145 3.13053 -0.02416 -1.05168 2.07682 1.04767 -2.10702 0.39346 -2.79478 -1.81196 1.28299 2.36718 -0.82106 -3.07742 -0.95492 1.09037 1.09373 -3.06696 -1.02166 -0.96759 1.15491 -3.08298 3.13610 1.00986 -1.01858 1.01503 -1.11121 -3.13966 -1.02327 3.13369 1.10524 3.13911 1.00955 -1.01400 -1.01598 3.13765 1.11410 1.00858 -1.12098 3.13866 3.13619 -1.01597 1.00557 -1.01590 1.11512 3.13667 1.00573 3.13675 -1.12489 3.14026 1.04217 -1.04499 1.01268 -1.08541 3.11062 -1.01572 -3.11381 1.08222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000287 0.000043 0.008440 0.001677 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.723211e-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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 17 17 17 18 18 18 13 16 19 9 16 26 13 16 30 7 15 19 36 19 37 38 10 13 15 11 20 21 12 22 23 14 24 25 17 27 28 29 18 31 32 33 34 35 1.2546 1.2511 1.2545 1.4718 1.3879 1.0217 1.3902 1.4423 1.0205 1.3741 1.3053 1.4245 1.0302 1.3938 1.0171 1.0181 1.5666 1.5594 1.5238 1.5428 1.1077 1.1077 1.5456 1.1075 1.1087 1.5454 1.1103 1.11 1.5457 1.1101 1.1099 1.1067 1.5441 1.1093 1.1093 1.1056 1.1065 1.1064 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 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 9 9 16 13 13 16 7 6 6 19 19 19 37 4 4 4 10 10 13 9 9 9 11 11 20 10 10 10 12 12 22 11 11 11 14 14 24 1 1 5 12 12 12 17 17 27 6 6 9 2 2 4 14 14 14 18 18 31 17 17 17 33 33 34 3 3 7 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 16 26 26 16 30 30 15 19 36 36 37 38 38 10 13 15 13 15 15 11 20 21 20 21 21 12 22 23 22 23 23 14 24 25 24 25 25 5 9 9 17 27 28 27 28 28 9 29 29 4 5 5 18 31 32 31 32 32 33 34 35 34 35 35 7 8 8 113.3688 121.0246 121.3887 113.2676 124.9652 121.698 119.8358 118.8906 120.7452 120.3281 116.4719 124.3646 118.8112 113.2151 102.2213 112.1645 109.6547 109.2623 110.1171 114.4285 107.5042 107.2456 109.8452 110.1227 107.4221 112.0407 109.3622 109.8032 109.5032 108.9474 107.0554 112.8591 109.4078 109.4833 109.2173 109.2794 106.3865 128.1205 126.1666 105.7072 113.2592 109.3469 109.2866 109.1905 109.2495 106.2696 118.0069 125.7161 116.2139 129.5414 125.1811 105.2772 112.876 109.1928 109.1851 109.546 109.5323 106.294 111.5254 110.9788 110.9612 107.8001 107.8028 107.6036 124.0272 123.6264 112.342 -DE/DX = 0.0|-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|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 26 26 26 9 9 26 26 16 16 30 30 13 13 30 30 15 15 7 7 6 6 36 36 37 37 38 38 4 4 4 13 13 13 15 15 15 4 4 10 10 15 15 4 4 10 10 13 13 9 9 9 20 20 20 21 21 21 10 10 10 22 22 22 23 23 23 11 11 11 24 24 24 25 25 25 12 12 12 27 27 27 28 28 28 14 14 14 31 31 31 32 32 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 9 9 9 9 9 9 16 16 16 16 13 13 13 13 16 16 16 16 7 7 15 15 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 10 13 15 10 13 15 2 5 2 5 1 9 1 9 2 4 2 4 19 36 9 29 3 8 3 8 3 7 3 7 11 20 21 11 20 21 11 20 21 1 5 1 5 1 5 6 29 6 29 6 29 12 22 23 12 22 23 12 22 23 14 24 25 14 24 25 14 24 25 17 27 28 17 27 28 17 27 28 18 31 32 18 31 32 18 31 32 33 34 35 33 34 35 33 34 -119.035 -1.1712 116.7483 83.7478 -158.3884 -40.4689 -176.6126 3.1844 -19.4883 160.3087 -177.3235 3.5111 -0.316 -179.4814 175.5717 -4.2368 -1.5461 178.6454 -177.4975 0.3243 178.0727 1.0822 5.596 -175.1464 -172.235 7.0226 1.0227 -178.2384 -172.06 8.6789 56.314 178.6048 -66.1416 -57.1253 65.1654 -179.5809 -177.9017 -55.611 59.6426 179.4073 -1.406 -60.2191 118.9676 60.0383 -120.7749 22.4205 -160.3029 -103.9664 73.3102 135.5396 -47.1838 -176.3276 -54.7236 62.4674 62.6655 -175.7305 -58.5394 -55.4496 66.1545 -176.6545 179.6765 57.8566 -58.3701 58.1535 -63.6664 -179.8931 -58.6265 179.5536 63.3269 179.8397 57.8263 -58.1147 -58.233 179.7535 63.8125 57.7716 -64.2419 179.8171 179.6593 -58.243 57.5847 -58.2399 63.8578 179.6855 57.593 179.6908 -64.4816 179.9132 59.7024 -59.8846 58.0143 -62.1965 178.2165 -58.2075 -178.4183 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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137.4155 -59.3641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.14939999999984 AuxInfo=1/0/N:18,17,14,12,11,10,15,13,19,16,9,8,6,5,4,7,1,3,2/CRV:7.3,8.3,9.3,10.3,13.2,17.1,18.1,19.1/rA:38O1O1O1NNN2NNCCCCC3CC3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s4;s9;s10;s11;s1s5s9;s12;s6s9;s2s4s5;s14;s17;s3s7s8;s10;s10;s11;s11;s12;s12;s4;s14;s14;s15;s5;s17;s17;s18;s18;s18;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.717746 0.000000 7.106553 6.204074 0.000000 3.581593 2.388045 4.760601 0.000000 2.379096 2.392742 6.575861 2.249818 0.000000 4.337508 4.720771 2.797345 2.743838 4.215598 0.000000 5.274529 5.935339 2.367091 4.103696 5.422612 1.374125 0.000000 7.542161 7.786638 2.335125 6.220082 7.611613 3.613221 2.341234 0.000000 2.512930 3.608621 5.030128 1.471816 2.353349 2.427674 3.708144 6.023413 0.000000 3.115804 4.676338 5.776399 2.537348 3.456132 3.373266 4.535536 6.788773 1.566572 0.000000 3.603284 4.636560 7.013798 3.074121 3.567051 4.744842 5.993303 8.239041 2.614118 1.542839 0.000000 4.840553 6.071803 7.917678 4.487300 5.097745 5.836485 6.972727 9.115383 3.980236 2.561054 1.545609 0.000000 1.254588 3.555016 6.277372 2.360018 1.390221 3.609168 4.746578 7.044594 1.559402 2.555238 3.055902 4.504601 0.000000 5.785147 6.579126 9.229193 5.464133 5.792447 7.203383 8.405766 10.562582 5.188236 3.946004 2.575433 1.545381 5.463735 0.000000 3.098367 4.579018 4.099321 2.486050 3.442217 1.305257 2.318748 4.659257 1.523801 2.520144 3.925652 5.079106 2.527501 6.446336 0.000000 3.580503 1.251146 5.753081 1.387932 1.442350 3.821953 5.104411 7.158323 2.390215 3.527817 3.667021 5.173275 2.365859 5.876006 3.461031 0.000000 7.112118 8.081521 10.270007 6.872753 7.312320 8.377955 9.493952 11.558786 6.528754 5.142512 3.960632 2.581467 6.890350 1.545707 7.659704 7.383117 0.000000 8.197810 8.843281 11.595235 7.967273 8.219766 9.723548 10.895228 12.984318 7.762512 6.484314 5.150086 3.959286 7.974802 2.574682 8.999191 8.293355 1.544079 0.000000 6.612685 6.519952 1.254490 4.901512 6.460051 2.410194 1.424545 1.393758 4.832918 5.621160 7.009310 7.932831 5.965839 9.334881 3.607354 5.893396 10.379859 11.766894 0.000000 2.901943 5.566386 6.260708 3.457260 3.984616 3.734531 4.685814 6.920057 2.173713 1.107703 2.183509 2.830498 2.801152 4.263748 2.690790 4.356580 5.303165 6.701118 5.901292 0.000000 4.137029 5.089680 5.201151 2.813814 4.290338 3.189001 4.260297 6.348157 2.170279 1.107713 2.187075 2.777382 3.498115 4.226546 2.720118 4.046215 5.244919 6.651660 5.161432 1.785720 0.000000 4.171447 3.938862 6.849541 2.703081 3.447389 4.833888 6.160449 8.338675 2.819142 2.177136 1.107505 2.181388 3.347947 2.806696 4.230069 3.179419 4.250819 5.268386 7.027216 3.094305 2.558129 0.000000 3.037975 4.650620 7.711744 3.448240 3.190841 5.246803 6.489725 8.803485 2.886705 2.183722 1.108712 2.175083 2.719465 2.802201 4.252544 3.679819 4.242647 5.264904 7.612682 2.510775 3.102276 1.782159 0.000000 5.549515 6.359611 7.487116 4.620635 5.673881 5.716094 6.785055 8.779984 4.238632 2.786716 2.182200 1.110253 5.085827 2.179531 5.170732 5.508879 2.811520 4.247520 7.598332 3.169907 2.542316 2.536629 3.092867 0.000000 4.754860 6.816665 8.279618 5.087570 5.516683 6.066240 7.082909 9.220103 4.280762 2.791899 2.183020 1.110042 4.692607 2.180180 5.186789 5.806150 2.808797 4.249663 8.139903 2.606617 3.089743 3.097398 2.527647 1.777703 0.000000 4.503357 2.735851 3.972962 1.021688 3.205033 2.502307 3.784970 5.691859 2.181778 3.067220 3.714146 4.962574 3.315476 5.975344 2.738594 2.108872 7.297016 8.416170 4.319864 4.018536 2.972475 3.240363 4.281797 4.873200 5.614743 0.000000 5.450392 6.577714 9.767367 5.676545 5.561247 7.541792 8.766151 11.008161 5.328186 4.238692 2.802649 2.181116 5.279495 1.110124 6.649813 5.874909 2.179374 2.803092 9.794717 4.444791 4.766201 3.128184 2.571573 3.095873 2.537312 6.337326 0.000000 6.157575 6.108175 9.105988 5.265328 5.721256 7.263930 8.527495 10.642127 5.296134 4.235691 2.803902 2.180202 5.634373 1.109945 6.638016 5.585800 2.180006 2.798858 9.349776 4.796139 4.430648 2.578376 3.131462 2.532580 3.095549 5.693615 1.776164 0.000000 2.862877 5.440429 4.804574 3.462078 3.922053 2.148220 2.651303 4.865554 2.244199 2.954233 4.371644 5.410874 2.766039 6.809297 1.106654 4.277122 7.953926 9.323692 4.067450 2.687703 3.293445 4.893207 4.540208 5.600853 5.294180 3.828625 6.920149 7.157587 0.000000 2.753671 2.703966 7.459846 3.219726 1.020524 5.148108 6.293347 8.430303 3.348200 4.369641 4.297371 5.777197 2.144831 6.290913 4.363753 2.160716 7.817891 8.593154 7.326932 4.811802 5.260144 4.167444 3.722312 6.454755 6.171452 4.135787 5.904645 6.204672 4.726705 0.000000 7.051418 8.652912 10.554084 7.278324 7.607431 8.540839 9.576938 11.644114 6.715762 5.261776 4.249226 2.810912 7.012505 2.178778 7.732015 7.837636 1.109282 2.181922 10.541298 5.187687 5.418913 4.784956 4.430960 3.139217 2.581467 7.755613 2.530967 3.093985 7.875345 8.109823 0.000000 7.608673 8.302039 9.940071 6.960208 7.724470 8.291621 9.353358 11.292603 6.686885 5.254754 4.247390 2.805649 7.281194 2.178704 7.717134 7.622717 1.109317 2.181770 10.123589 5.486176 5.120575 4.443916 4.776309 2.578606 3.125712 7.236593 3.093564 2.535907 8.079552 8.330953 1.775271 0.000000 9.137632 9.905744 12.362471 8.943053 9.270015 10.562485 11.683211 13.715610 8.690305 7.338815 6.091599 4.779435 8.959417 3.538499 9.858086 9.337925 2.204374 1.105598 12.531039 7.484678 7.426359 6.259862 6.253889 4.937686 4.937581 9.350357 3.818634 3.816614 10.146075 9.664826 2.529417 2.530438 0.000000 8.005581 8.882387 12.063552 8.154503 8.100512 10.014902 11.212785 13.385121 7.896819 6.704515 5.306927 4.282977 7.891201 2.840469 9.184912 8.333703 2.198173 1.106518 12.171151 6.854408 7.042327 5.485792 5.187211 4.812972 4.475647 8.715523 2.615644 3.158320 9.443244 8.356321 2.548543 3.108256 1.787368 0.000000 8.504716 8.541132 11.527618 7.871708 8.213138 9.802789 11.021915 13.079084 7.873328 6.699788 5.306659 4.280062 8.133831 2.841569 9.173193 8.132678 2.197857 1.106396 11.809626 7.084859 6.814565 5.190820 5.488377 4.465561 4.812149 8.255661 3.167816 2.612456 9.615936 8.574536 3.108053 2.546706 1.787300 1.785775 0.000000 5.209696 6.608588 3.272496 4.748362 5.767850 2.096924 1.030247 2.510113 4.077709 4.830069 6.342689 7.273060 4.923350 8.746077 2.562118 5.688322 9.795179 11.229108 2.138435 4.745035 4.665658 6.664801 6.743736 7.158728 7.230658 4.595523 9.042112 8.984456 2.439519 6.585232 9.765422 9.706024 11.993063 11.498118 11.447919 0.000000 8.500886 8.392594 2.545446 6.936735 8.430903 4.446470 3.266331 1.017115 6.873801 7.618706 9.032571 9.876989 7.943417 11.303620 5.574099 7.865920 12.271352 13.685595 2.059347 7.811186 7.100742 9.061683 9.648836 9.469274 10.029907 6.308245 11.801101 11.328372 5.851158 9.248445 12.397641 11.942458 14.399761 14.134476 13.734969 3.522446 0.000000 7.438548 8.206063 3.260162 6.609787 7.769634 3.924598 2.559872 1.018109 6.226513 7.005140 8.503181 9.386777 7.100566 10.864848 4.762108 7.497513 11.861008 13.309384 2.140335 6.990391 6.671070 8.711274 8.979790 9.131520 9.385989 6.215687 11.242291 11.030398 4.739540 8.542468 11.862719 11.655792 14.038148 13.655366 13.475321 2.309087 1.751904 0.000000 0.4885141 0.1426540 0.1274717 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= 215 215 217 217 217 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 9577 LenP2D= 30215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.40D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 215 216 216 217 217 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -928.306672737123 -928.021049949160 0.285622787963 -928.677512177144 -0.656462227985 -928.797624216841 -0.120112039696 -928.836177811896 -0.038553595055 -928.844566107334 -0.008388295438 -928.845469687429 -0.000903580095 -928.845543982431 -0.000074295002 -928.845550502042 -0.000006519611 -928.845552888584 -0.000002386542 -928.845552362693 0.000000525892 -928.845553232422 -0.000000869730 -928.845553282689 -0.000000050267 -928.845553301790 -0.000000019101 -928.845553303013 -0.000000001223 -928.845553303223 -0.000000000211 -928.845553303225 -0.000000000001 -928.845553303259 -0.000000000035 -928.845553303 18 9.251518540549e+02 -5.005158308769e+03 1.733243822517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24677963e+00 1.69356964e+00 -5.31875181e-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 8 8 8 7 7 7 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 1 0.006605251 0.055214510 -0.053856200 -0.005455242 -0.069740817 0.010483714 0.029317419 -0.032623138 0.048284812 -0.003521322 0.007755650 -0.020589569 -0.001831292 0.014350826 0.020667357 0.003962439 -0.004119871 -0.004577175 -0.011666851 0.001806004 0.017570566 0.005797700 -0.007140657 -0.001928563 -0.002285563 -0.010986935 -0.000124436 0.004333614 0.005742380 0.001121824 -0.000619279 -0.000970383 0.001375106 -0.000075430 -0.003917593 -0.002843118 -0.005968561 -0.061992858 0.049545761 0.000124834 0.004345134 0.002711961 0.006768750 -0.006504134 -0.001181569 0.007653658 0.065666057 -0.004719694 0.000900166 -0.000083972 0.000069468 0.005449995 0.002261412 0.001849192 -0.031996493 0.036317881 -0.047917367 -0.000026595 -0.001407749 -0.000872220 -0.001717719 -0.001643030 -0.002134989 -0.000942326 0.001636619 0.000661123 0.000448081 0.001784821 -0.000842035 -0.000173274 -0.000950137 0.001570247 0.000253501 0.000997066 -0.001554731 -0.001166477 -0.002394077 0.000913773 0.000068735 0.001100425 -0.001722913 -0.000310302 -0.000806205 0.001739543 -0.005437105 0.004909083 -0.001224413 -0.000244772 -0.002176829 -0.002756522 -0.000731462 0.000501522 -0.001185579 -0.000928500 -0.000709354 0.000850571 0.005570296 0.003481451 0.002470735 0.000478205 -0.000437686 -0.006762213 -0.000348335 -0.005997434 0.003008815 -0.001592378 0.001308839 -0.001760090 0.002546219 0.001011618 0.006531684 -0.003239581 0.004411562 -0.012872854 0.069740817 0.017067832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -928.861280486907 -928.861378857063 -0.000098370156 -928.861377077144 0.000001779918 -928.861627051822 -0.000249974678 -928.861627058708 -0.000000006886 -928.861627247032 -0.000000188325 -928.861627377603 -0.000000130571 -928.861627397048 -0.000000019445 -928.861627397541 -0.000000000492 -928.861627397632 -0.000000000091 -928.861627397621 0.000000000010 -928.861627398 11 9.245565231799e+02 -4.987448692064e+03 1.724708048928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 -18.768412 -18.750901 -18.743128 -14.078904 -14.066424 -14.057246 -14.037121 -14.035379 -10.046856 -10.044532 -10.031321 -9.984763 -9.961726 -9.915382 -9.896655 -9.892681 -9.888532 -9.887594 -9.878832 -0.993509 -0.987110 -0.968309 -0.940350 -0.904847 -0.852139 -0.838721 -0.786461 -0.740150 -0.715362 -0.681954 -0.635929 -0.617361 -0.597323 -0.586154 -0.572639 -0.553795 -0.530629 -0.527054 -0.515401 -0.513584 -0.477456 -0.464108 -0.455813 -0.441381 -0.427437 -0.421147 -0.411166 -0.400079 -0.383264 -0.381852 -0.376470 -0.366969 -0.365327 -0.358178 -0.352889 -0.347645 -0.337316 -0.334553 -0.313910 -0.304124 -0.287240 -0.283586 -0.275719 -0.275006 -0.259441 -0.255387 -0.245825 -0.242464 -0.233191 -0.228729 -0.224944 -0.218083 -0.077305 -0.058018 -0.001895 0.002465 0.012821 0.044942 0.058593 0.078107 0.080841 0.086214 0.088330 0.092850 0.097831 0.105382 0.115549 0.122367 0.128569 0.132144 0.138321 0.144528 0.149804 0.155485 0.158544 0.162791 0.169495 0.179132 0.187387 0.191732 0.195088 0.196950 0.199723 0.212390 0.221111 0.222778 0.233062 0.237188 0.239755 0.242939 0.258906 0.259904 0.271096 0.278366 0.280094 0.289657 0.292156 0.299029 0.303519 0.309308 0.327257 0.327908 0.329667 0.335683 0.347057 0.351475 0.361784 0.375332 0.379554 0.387518 0.392221 0.406657 0.420174 0.426048 0.436777 0.438211 0.448564 0.460461 0.468677 0.472775 0.480308 0.484684 0.490252 0.503025 0.505765 0.520200 0.525862 0.541224 0.543330 0.556909 0.568366 0.575216 0.589973 0.613957 0.634448 0.642499 0.670198 0.696780 0.703870 0.746797 0.752594 0.767946 0.777404 0.783618 0.787796 0.799882 0.813636 0.815716 0.839658 0.850589 0.857109 0.868274 0.879152 0.895303 0.899423 0.902933 0.935418 0.948594 0.968854 0.971087 0.995129 1.003658 1.007346 1.019217 1.039655 1.044532 1.058095 1.079420 1.085363 1.092741 1.115827 1.130536 1.154769 1.164310 1.169794 1.191855 1.209277 1.271600 1.279841 1.309712 1.346146 1.377841 1.418869 1.480306 1.519621 1.534286 1.638586 1.642542 1.707654 22.332081 22.365900 22.418912 22.506805 22.545975 22.580856 22.607342 22.633345 22.657996 22.677024 22.689780 31.380773 31.423324 31.445576 31.502918 31.513355 41.528644 41.529726 41.542330 29.117190 29.117597 29.117751 22.045910 22.046883 22.043436 22.046580 22.044554 15.961260 15.959215 15.956058 15.957459 15.953285 15.956852 15.957385 15.958020 15.958961 15.958191 15.957710 2.228370 2.218018 2.620093 2.355504 2.272902 2.113457 2.050618 2.064438 1.477115 1.486519 1.503597 1.489763 1.677506 1.760419 1.609814 1.664377 1.602659 1.437227 1.464444 1.408763 1.207561 1.554840 1.627123 1.487764 1.346033 1.041505 1.383185 1.431166 1.260541 1.663581 1.735289 1.519258 1.996247 2.381899 1.401368 1.373121 1.465643 1.489780 1.251866 1.090742 1.203573 1.081926 1.209285 1.425706 1.044309 1.928264 2.093719 2.268699 1.989784 2.104614 2.005506 2.369840 2.224626 1.991892 2.158520 2.342071 2.310655 1.450352 1.675704 1.408603 1.326067 1.479777 1.146231 1.403642 1.328150 1.407172 1.167020 1.376810 1.399819 1.578385 1.577678 1.716191 1.621192 1.183618 1.852821 1.366997 1.421833 1.401014 0.860676 1.586972 1.346453 1.503005 1.347078 1.613240 1.424741 1.623162 1.323955 1.346712 1.567530 1.395016 1.876820 1.543399 1.625442 1.668797 1.273857 1.386383 1.408067 2.020729 1.371159 1.381935 1.421924 1.983754 1.855903 1.792061 1.875065 1.792861 1.731337 2.825212 1.619348 1.766061 2.110049 1.895315 2.201452 1.970961 2.222515 2.064009 2.617129 2.054580 1.996281 2.942856 2.662981 2.762367 2.751379 2.552345 2.682478 2.503281 2.987942 2.281702 2.191930 1.944487 1.962490 1.937314 1.991834 2.130687 2.076424 2.170992 2.056539 2.429257 2.554839 2.367856 2.437281 2.590076 2.579036 2.711369 2.564089 2.916832 2.754810 2.611257 2.756152 2.771739 3.037757 2.588624 2.667227 2.809325 2.739159 3.106846 2.996800 3.030917 2.909220 3.058474 3.006444 2.594396 2.579184 3.025686 2.869082 2.939580 2.562359 2.920262 2.603166 2.584523 2.852965 2.678959 2.603589 2.811500 2.619306 2.702689 2.610562 2.718764 2.787834 2.999190 3.203853 3.415097 3.480004 3.218464 3.791184 3.856322 3.190895 5.080802 5.077158 5.190024 57.397866 57.397132 57.406310 57.410128 57.412355 57.412967 57.406243 57.397913 57.383839 57.377854 57.374189 80.092887 80.076435 80.070743 80.051813 80.074366 105.847541 105.846648 105.841972 9.245565231799D+02 PT3283.500S Fri Jan 5 12:52:44 2018 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 O O O N N N 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 H -0.174151 -0.185277 -0.199860 -0.442032 -0.430247 0.094545 -0.420191 -0.629473 0.255466 -0.458612 -0.356659 -0.388277 0.099846 -0.362423 -0.351781 0.150113 -0.360199 -0.709398 0.279863 0.223645 0.238699 0.224373 0.210142 0.198401 0.197275 0.343663 0.195070 0.196318 0.253928 0.343771 0.197186 0.197680 0.218769 0.213756 0.214622 0.287905 0.335876 0.297669 0.00000 -14.05725 -14.03712 -14.03538 -10.04686 -10.04453 -10.03132 -9.98476 -9.96173 -9.91538 -9.89665 -9.89268 -9.88853 -9.88759 -9.87883 -0.99351 -0.98711 -0.96831 -0.94035 -0.90485 -0.85214 -0.83872 -0.78646 -0.74015 -0.71536 -0.68195 -0.63593 -0.61736 -0.59732 -0.58615 -0.57264 -0.55379 -0.53063 -0.52705 -0.51540 -0.51358 -0.47746 -0.46411 -0.45581 -0.44138 -0.42744 -0.42115 -0.41117 -0.40008 -0.38326 -0.38185 -0.37647 -0.36697 -0.36533 -0.35818 -0.35289 -0.34764 -0.33732 -0.33455 -0.31391 -0.30412 -0.28724 -0.28359 -0.27572 -0.27501 -0.25944 -0.25539 -0.24583 -0.24246 -0.23319 -0.22873 -0.22494 -0.21808 -0.07730 -0.05802 -0.00189 0.00246 0.01282 0.04494 0.05859 0.07811 0.08084 0.08621 0.08833 0.09285 0.09783 0.10538 0.11555 0.12237 0.12857 0.13214 0.13832 0.14453 0.14980 0.15548 0.15854 0.16279 0.16949 0.17913 0.18739 0.19173 0.19509 0.19695 0.19972 0.21239 0.22111 0.22278 0.23306 0.23719 0.23975 0.24294 0.25891 0.25990 0.27110 0.27837 0.28009 0.28966 0.29216 0.29903 0.30352 0.30931 0.32726 0.32791 0.32967 0.33568 0.34706 0.35148 0.36178 0.37533 0.37955 0.38752 0.39222 0.40666 0.42017 0.42605 0.43678 0.43821 0.44856 0.46046 0.46868 0.47278 0.48031 0.48468 0.49025 0.50302 0.50577 0.52020 0.52586 0.54122 0.54333 0.55691 0.56837 0.57522 0.58997 0.61396 0.63445 0.64250 0.67020 0.69678 0.70387 0.74680 0.75259 0.76795 0.77740 0.78362 0.78780 0.79988 0.81364 0.81572 0.83966 0.85059 0.85711 0.86827 0.87915 0.89530 0.89942 0.90293 0.93542 0.94859 0.96885 0.97109 0.99513 1.00366 1.00735 1.01922 1.03965 1.04453 1.05809 1.07942 1.08536 1.09274 1.11583 1.13054 1.15477 1.16431 1.16979 1.19185 1.20928 1.27160 1.27984 1.30971 1.34615 1.37784 1.41887 1.48031 1.51962 1.53429 1.63859 1.64254 1.70765 22.33208 22.36590 22.41891 22.50681 22.54597 22.58086 22.60734 22.63335 22.65800 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2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13253 0.85915 0.97667 0.85163 1.03062 1.19129 1.15279 0.37156 0.35231 0.29969 1.13253 0.85918 0.97773 0.84099 1.06356 1.03092 1.28535 0.38556 0.21733 0.42872 1.13253 0.85918 0.97801 0.83997 1.24348 1.04787 1.08853 0.42425 0.31350 0.31774 1.15911 0.83115 0.81678 0.76387 1.18410 0.93024 1.01032 0.45307 0.06673 0.21257 1.15918 0.83107 0.83181 0.71448 1.14487 0.98149 0.99219 0.46926 0.07880 0.20198 1.15986 0.83019 0.90177 0.73125 0.84822 1.00957 1.02304 0.01118 0.23487 0.16826 1.15916 0.83119 0.83147 0.70816 0.97857 1.06164 1.05863 0.21430 0.29959 0.26440 1.15908 0.83139 0.82091 0.72159 0.99902 1.11537 1.03767 0.26030 0.40741 0.29138 1.17436 0.81386 0.73395 0.55126 0.90340 0.81607 0.85291 0.03602 -0.10913 -0.02413 1.17433 0.81410 0.72644 0.64998 0.84473 0.88364 0.92067 0.03935 0.13589 0.25252 1.17427 0.81419 0.72206 0.63285 0.84869 0.89835 0.91803 0.03308 0.14906 0.16516 1.17430 0.81421 0.72291 0.62742 0.86072 0.88529 0.90674 0.04690 0.15360 0.18905 1.17454 0.81401 0.78807 0.26638 0.73209 0.84375 0.90665 0.16680 0.06899 0.12082 1.17431 0.81424 0.72477 0.61406 0.85678 0.88617 0.90790 0.04433 0.14982 0.18402 1.17433 0.81408 0.75928 0.50032 0.85969 0.87982 0.85798 0.08339 0.23817 0.16518 1.17449 0.81441 0.79228 0.13703 0.78260 0.88135 0.82965 0.15908 0.06562 0.20801 1.17431 0.81428 0.72443 0.60767 0.85417 0.88671 0.90839 0.04603 0.15579 0.18547 1.17426 0.81436 0.72489 0.68487 0.87612 0.90715 0.91590 0.15534 0.21226 0.23038 1.17452 0.81457 0.79962 0.09963 0.83436 0.81898 0.83164 0.11124 0.10160 0.10481 0.51018 0.26412 0.51152 0.25681 0.51192 0.26986 0.51396 0.27591 0.51337 0.29286 0.51355 0.29288 0.47813 0.16588 0.51334 0.29510 0.51330 0.29371 0.50764 0.24487 0.48187 0.16814 0.51418 0.29042 0.51411 0.29023 0.51132 0.27277 0.51083 0.27872 0.51082 0.27773 0.49421 0.22750 0.48619 0.16423 0.49322 0.20083 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 O O O N N N 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 H -0.218228 -0.221891 -0.245059 -0.427933 -0.405108 0.081787 -0.407092 -0.644120 0.251434 -0.441671 -0.355728 -0.381137 0.117910 -0.356400 -0.332249 0.155492 -0.357237 -0.695534 0.309031 0.225694 0.231672 0.218212 0.210133 0.193768 0.193563 0.355992 0.191563 0.192987 0.247493 0.349982 0.195391 0.195665 0.215908 0.210448 0.211442 0.278286 0.349581 0.305953 0.00000 -1.03868530e+00 2.35283259e+00 -3.77482917e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6401 5.9803 -0.9595 6.6072 -81.8196 -122.4094 -125.8628 -20.3743 3.7553 9.3489 28.2110 -12.3788 -15.8322 -20.3743 3.7553 9.3489 -309.4093 63.9958 -34.0771 -52.8287 103.0051 12.9201 -7.7663 -28.3460 -13.5164 -20.8898 -7186.7595 -1667.9946 -1610.8905 -726.1658 58.7331 -233.6960 -269.4463 448.6104 -122.3882 -1502.1875 -1630.2646 -422.5622 53.6692 116.3736 -113.6281 0 -928.8616274 9.761E-9 9.493E-5 20.9741792,-9.2033122,-11.770867,-15.1478201,2.7919529,6.9506437 C01 [X(C11H19N5O3)] -1.0386853 2.3528326 -0.3774829 @ -0.000006898 0.000156490 -0.000238110 0.000043518 -0.000241031 0.000075865 -0.000013434 0.000002527 0.000025510 -0.000024614 -0.000256987 0.000179990 0.000051645 -0.000197933 0.000022169 -0.000113171 -0.000032223 0.000093897 0.000050293 0.000010421 0.000041625 -0.000123667 -0.000001466 -0.000002794 0.000274201 0.000211687 -0.000268773 -0.000183378 -0.000105685 0.000033672 0.000028840 -0.000013459 0.000001798 0.000015739 0.000000904 0.000012340 -0.000053613 -0.000083085 0.000412783 -0.000004627 -0.000011664 -0.000008404 -0.000036027 0.000225354 -0.000127438 -0.000124593 0.000310669 -0.000179538 -0.000014804 0.000008318 0.000002436 0.000033099 -0.000009395 -0.000001747 0.000139405 -0.000034643 -0.000096789 0.000020006 -0.000000979 0.000000998 0.000000570 0.000022436 -0.000002444 0.000003998 0.000012872 -0.000011000 -0.000014893 -0.000001678 0.000008769 0.000001673 0.000006727 -0.000019767 0.000002331 -0.000010069 0.000005790 0.000052951 0.000033865 -0.000020894 0.000001538 -0.000011092 0.000024291 0.000002238 0.000016173 -0.000011760 0.000015313 -0.000089235 0.000021666 -0.000013168 0.000037753 0.000035292 0.000002102 -0.000010527 0.000007379 0.000005092 0.000003291 -0.000015267 -0.000017754 -0.000027607 -0.000012635 -0.000005639 0.000002157 0.000045157 0.000003055 0.000037282 -0.000018010 -0.000047631 -0.000012984 0.000001661 0.000027225 0.000047937 -0.000030341 0.000023077 0.000004879 0.000012621 250.14939999999984 AuxInfo=1/0/N:18,17,14,12,11,10,15,13,19,16,9,8,6,5,4,7,1,3,2/CRV:7.3,8.3,9.3,10.3,13.2,17.1,18.1,19.1/rA:38O1O1O1NNN2NNCCCCC3CC3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s4;s9;s10;s11;s1s5s9;s12;s6s9;s2s4s5;s14;s17;s3s7s8;s10;s10;s11;s11;s12;s12;s4;s14;s14;s15;s5;s17;s17;s18;s18;s18;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000229449 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H19N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.14939999999984 0 1 AuxInfo=1/0/N:18,17,14,12,11,10,15,13,19,16,9,8,6,5,4,7,1,3,2/CRV:7.3,8.3,9.3,10.3,13.2,17.1,18.1,19.1/rA:38O1O1O1NNN2NNCCCCC3CC3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s4;s9;s10;s11;s1s5s9;s12;s6s9;s2s4s5;s14;s17;s3s7s8;s10;s10;s11;s11;s12;s12;s4;s14;s14;s15;s5;s17;s17;s18;s18;s18;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13095.inp" -scrdir="/scratch/" chk=000229449-Freq.chk nprocshared=4 mem=3GB #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 000229449 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 16 16 16 14 14 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 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 (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| 0.000387 0.000103 0.090660 0.027959 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.150893e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1409.3224770872 228 532 228 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 250.14939999999984 AuxInfo=1/0/N:18,17,14,12,11,10,15,13,19,16,9,8,6,5,4,7,1,3,2/CRV:7.3,8.3,9.3,10.3,13.2,17.1,18.1,19.1/rA:38O1O1O1NNN2NNCCCCC3CC3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s4;s9;s10;s11;s1s5s9;s12;s6s9;s2s4s5;s14;s17;s3s7s8;s10;s10;s11;s11;s12;s12;s4;s14;s14;s15;s5;s17;s17;s18;s18;s18;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.717746 0.000000 7.106553 6.204075 0.000000 3.581593 2.388045 4.760601 0.000000 2.379096 2.392741 6.575861 2.249818 0.000000 4.337509 4.720771 2.797345 2.743838 4.215598 0.000000 5.274529 5.935339 2.367091 4.103696 5.422612 1.374125 0.000000 7.542161 7.786638 2.335125 6.220082 7.611613 3.613221 2.341234 0.000000 2.512930 3.608621 5.030129 1.471816 2.353349 2.427674 3.708145 6.023414 0.000000 3.115804 4.676337 5.776399 2.537348 3.456132 3.373266 4.535535 6.788773 1.566572 0.000000 3.603284 4.636560 7.013798 3.074121 3.567051 4.744842 5.993303 8.239041 2.614118 1.542839 0.000000 4.840553 6.071802 7.917679 4.487301 5.097745 5.836486 6.972727 9.115383 3.980235 2.561054 1.545609 0.000000 1.254588 3.555016 6.277373 2.360019 1.390221 3.609169 4.746578 7.044594 1.559402 2.555238 3.055902 4.504600 0.000000 5.785147 6.579125 9.229193 5.464133 5.792447 7.203383 8.405766 10.562582 5.188235 3.946004 2.575433 1.545381 5.463734 0.000000 3.098367 4.579018 4.099321 2.486050 3.442217 1.305257 2.318748 4.659257 1.523801 2.520143 3.925651 5.079105 2.527501 6.446336 0.000000 3.580503 1.251146 5.753082 1.387932 1.442349 3.821953 5.104411 7.158323 2.390215 3.527817 3.667021 5.173275 2.365859 5.876005 3.461031 0.000000 7.112119 8.081521 10.270007 6.872754 7.312320 8.377955 9.493952 11.558786 6.528753 5.142513 3.960633 2.581467 6.890349 1.545707 7.659704 7.383117 0.000000 8.197810 8.843281 11.595235 7.967273 8.219767 9.723548 10.895228 12.984317 7.762512 6.484314 5.150086 3.959286 7.974801 2.574682 8.999190 8.293354 1.544079 0.000000 6.612685 6.519952 1.254489 4.901512 6.460051 2.410194 1.424545 1.393758 4.832919 5.621159 7.009310 7.932831 5.965839 9.334881 3.607354 5.893396 10.379858 11.766894 0.000000 2.901944 5.566386 6.260709 3.457261 3.984617 3.734532 4.685814 6.920057 2.173713 1.107703 2.183508 2.830498 2.801152 4.263748 2.690790 4.356581 5.303164 6.701117 5.901292 0.000000 4.137029 5.089679 5.201152 2.813814 4.290337 3.189002 4.260297 6.348157 2.170279 1.107713 2.187074 2.777382 3.498115 4.226545 2.720117 4.046214 5.244919 6.651660 5.161432 1.785720 0.000000 4.171448 3.938861 6.849541 2.703081 3.447389 4.833888 6.160450 8.338676 2.819142 2.177136 1.107506 2.181388 3.347947 2.806695 4.230069 3.179419 4.250819 5.268386 7.027216 3.094305 2.558129 0.000000 3.037975 4.650619 7.711745 3.448240 3.190841 5.246803 6.489725 8.803485 2.886704 2.183722 1.108712 2.175083 2.719464 2.802201 4.252543 3.679818 4.242648 5.264904 7.612682 2.510776 3.102276 1.782159 0.000000 5.549516 6.359610 7.487115 4.620635 5.673881 5.716094 6.785055 8.779984 4.238632 2.786717 2.182200 1.110254 5.085827 2.179531 5.170731 5.508879 2.811520 4.247520 7.598331 3.169907 2.542316 2.536629 3.092868 0.000000 4.754860 6.816664 8.279618 5.087570 5.516684 6.066240 7.082908 9.220103 4.280762 2.791899 2.183020 1.110042 4.692606 2.180181 5.186789 5.806149 2.808797 4.249663 8.139903 2.606616 3.089742 3.097398 2.527647 1.777704 0.000000 4.503357 2.735851 3.972962 1.021687 3.205033 2.502306 3.784970 5.691859 2.181778 3.067220 3.714146 4.962573 3.315475 5.975344 2.738593 2.108872 7.297016 8.416170 4.319863 4.018536 2.972474 3.240363 4.281796 4.873200 5.614742 0.000000 5.450393 6.577714 9.767368 5.676546 5.561248 7.541792 8.766151 11.008161 5.328185 4.238692 2.802649 2.181116 5.279495 1.110125 6.649813 5.874909 2.179374 2.803092 9.794717 4.444792 4.766201 3.128184 2.571573 3.095874 2.537312 6.337326 0.000000 6.157575 6.108174 9.105987 5.265328 5.721257 7.263930 8.527495 10.642127 5.296134 4.235691 2.803903 2.180202 5.634372 1.109945 6.638016 5.585800 2.180007 2.798858 9.349775 4.796139 4.430648 2.578376 3.131462 2.532580 3.095550 5.693615 1.776165 0.000000 2.862877 5.440429 4.804574 3.462078 3.922053 2.148221 2.651303 4.865555 2.244199 2.954232 4.371644 5.410874 2.766039 6.809296 1.106654 4.277123 7.953925 9.323691 4.067450 2.687702 3.293445 4.893207 4.540207 5.600853 5.294179 3.828624 6.920149 7.157587 0.000000 2.753671 2.703966 7.459846 3.219727 1.020524 5.148108 6.293347 8.430303 3.348200 4.369641 4.297371 5.777197 2.144831 6.290914 4.363753 2.160716 7.817892 8.593154 7.326932 4.811802 5.260143 4.167445 3.722312 6.454756 6.171452 4.135787 5.904646 6.204673 4.726706 0.000000 7.051419 8.652911 10.554084 7.278324 7.607431 8.540839 9.576937 11.644113 6.715761 5.261776 4.249226 2.810912 7.012504 2.178778 7.732015 7.837635 1.109281 2.181922 10.541298 5.187686 5.418912 4.784955 4.430960 3.139217 2.581467 7.755612 2.530967 3.093985 7.875344 8.109823 0.000000 7.608674 8.302039 9.940071 6.960208 7.724471 8.291622 9.353358 11.292603 6.686886 5.254755 4.247391 2.805650 7.281194 2.178704 7.717134 7.622717 1.109317 2.181770 10.123589 5.486176 5.120575 4.443917 4.776310 2.578606 3.125713 7.236593 3.093564 2.535907 8.079552 8.330954 1.775271 0.000000 9.137633 9.905744 12.362471 8.943053 9.270015 10.562485 11.683211 13.715610 8.690304 7.338816 6.091599 4.779435 8.959417 3.538500 9.858086 9.337925 2.204374 1.105598 12.531039 7.484677 7.426359 6.259862 6.253889 4.937686 4.937581 9.350357 3.818633 3.816614 10.146075 9.664826 2.529417 2.530438 0.000000 8.005582 8.882387 12.063552 8.154502 8.100512 10.014902 11.212784 13.385121 7.896819 6.704515 5.306927 4.282977 7.891201 2.840469 9.184911 8.333702 2.198172 1.106517 12.171151 6.854407 7.042326 5.485791 5.187211 4.812972 4.475647 8.715522 2.615643 3.158320 9.443243 8.356321 2.548543 3.108256 1.787368 0.000000 8.504717 8.541131 11.527618 7.871708 8.213139 9.802789 11.021915 13.079084 7.873328 6.699789 5.306660 4.280062 8.133831 2.841569 9.173193 8.132678 2.197858 1.106397 11.809626 7.084859 6.814565 5.190820 5.488378 4.465561 4.812150 8.255660 3.167816 2.612456 9.615936 8.574536 3.108053 2.546706 1.787301 1.785775 0.000000 5.209695 6.608587 3.272496 4.748362 5.767850 2.096924 1.030247 2.510113 4.077709 4.830069 6.342688 7.273060 4.923350 8.746076 2.562118 5.688322 9.795179 11.229108 2.138436 4.745035 4.665658 6.664801 6.743735 7.158728 7.230657 4.595522 9.042113 8.984456 2.439518 6.585232 9.765422 9.706024 11.993063 11.498118 11.447919 0.000000 8.500886 8.392594 2.545446 6.936734 8.430903 4.446469 3.266331 1.017114 6.873801 7.618705 9.032570 9.876988 7.943417 11.303619 5.574098 7.865920 12.271352 13.685595 2.059347 7.811185 7.100742 9.061683 9.648835 9.469274 10.029906 6.308245 11.801100 11.328371 5.851158 9.248444 12.397640 11.942458 14.399761 14.134475 13.734968 3.522446 0.000000 7.438548 8.206063 3.260162 6.609787 7.769634 3.924598 2.559872 1.018110 6.226514 7.005140 8.503181 9.386777 7.100567 10.864848 4.762108 7.497513 11.861008 13.309384 2.140336 6.990391 6.671071 8.711275 8.979791 9.131520 9.385989 6.215687 11.242292 11.030398 4.739540 8.542468 11.862719 11.655793 14.038149 13.655366 13.475322 2.309087 1.751904 0.000000 C11H19N5O3 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 0 250.14939999999984 AuxInfo=1/0/N:18,17,14,12,11,10,15,13,19,16,9,8,6,5,4,7,1,3,2/CRV:7.3,8.3,9.3,10.3,13.2,17.1,18.1,19.1/rA:38O1O1O1NNN2NNCCCCC3CC3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s4;s9;s10;s11;s1s5s9;s12;s6s9;s2s4s5;s14;s17;s3s7s8;s10;s10;s11;s11;s12;s12;s4;s14;s14;s15;s5;s17;s17;s18;s18;s18;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4885141 0.1426540 0.1274717 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= 11628 NPrTT= 59109 LenC2= 9577 LenP2D= 30215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.40D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 216 216 217 217 217 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -928.318295975554 -927.860416821777 0.457879153777 -928.668056964867 -0.807640143089 -928.805874604184 -0.137817639318 -928.849855273480 -0.043980669295 -928.860008291473 -0.010153017993 -928.861533612380 -0.001525320908 -928.861637729936 -0.000104117556 -928.861649590566 -0.000011860630 -928.861653564617 -0.000003974050 -928.861614002735 0.000039561882 -928.861613856700 0.000000146034 -928.861614292159 -0.000000435459 -928.861614356426 -0.000000064267 -928.861614388158 -0.000000031732 -928.861614388557 -0.000000000398 -928.861614388646 -0.000000000089 -928.861614388662 -0.000000000016 -928.861614389 18 9.245566390637e+02 -4.987448940923e+03 1.724708210384e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 402653184 MDV= 61700820 LenX= 61700820 LenY= 61648395 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790329. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 2.51D+02 7.12D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.27D+02 2.41D+00. 114 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 5.06D-01 8.48D-02. 114 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.59D-04 1.59D-03. 71 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 3.21D-08 1.67D-05. 11 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 2.83D-12 2.28D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.00D-15 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 540 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.925 24.418 149.466 5.991 -5.840 156.742 280.070 47.922 248.086 27.596 -14.614 338.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2412.300S Fri Jan 5 13:03:09 2018 -18.76841 -18.75090 -18.74312 -14.07890 -14.06642 -14.05724 -14.03712 -14.03538 -10.04685 -10.04453 -10.03131 -9.98475 -9.96172 -9.91538 -9.89666 -9.89268 -9.88853 -9.88759 -9.87883 -0.99351 -0.98711 -0.96831 -0.94035 -0.90485 -0.85214 -0.83872 -0.78646 -0.74015 -0.71536 -0.68195 -0.63593 -0.61736 -0.59732 -0.58615 -0.57264 -0.55379 -0.53063 -0.52705 -0.51540 -0.51358 -0.47745 -0.46411 -0.45581 -0.44138 -0.42744 -0.42115 -0.41116 -0.40008 -0.38326 -0.38185 -0.37647 -0.36697 -0.36532 -0.35818 -0.35289 -0.34765 -0.33731 -0.33455 -0.31391 -0.30412 -0.28724 -0.28359 -0.27572 -0.27501 -0.25944 -0.25538 -0.24582 -0.24246 -0.23319 -0.22873 -0.22494 -0.21808 -0.07730 -0.05802 -0.00189 0.00247 0.01282 0.04495 0.05860 0.07811 0.08084 0.08622 0.08833 0.09285 0.09784 0.10539 0.11556 0.12238 0.12857 0.13215 0.13834 0.14454 0.14982 0.15549 0.15855 0.16280 0.16950 0.17913 0.18739 0.19173 0.19508 0.19696 0.19973 0.21240 0.22113 0.22279 0.23307 0.23719 0.23977 0.24296 0.25895 0.25992 0.27113 0.27838 0.28013 0.28968 0.29217 0.29903 0.30352 0.30931 0.32727 0.32793 0.32967 0.33568 0.34707 0.35148 0.36179 0.37533 0.37955 0.38753 0.39224 0.40666 0.42017 0.42606 0.43677 0.43822 0.44858 0.46047 0.46868 0.47278 0.48031 0.48470 0.49026 0.50304 0.50577 0.52021 0.52588 0.54123 0.54336 0.55691 0.56836 0.57521 0.58997 0.61398 0.63446 0.64252 0.67020 0.69678 0.70385 0.74679 0.75259 0.76794 0.77741 0.78362 0.78780 0.79988 0.81362 0.81571 0.83967 0.85059 0.85711 0.86827 0.87915 0.89529 0.89942 0.90293 0.93540 0.94856 0.96885 0.97106 0.99513 1.00366 1.00734 1.01921 1.03964 1.04453 1.05808 1.07941 1.08536 1.09273 1.11583 1.13053 1.15479 1.16431 1.16980 1.19185 1.20928 1.27160 1.27984 1.30971 1.34615 1.37786 1.41887 1.48032 1.51964 1.53428 1.63861 1.64255 1.70768 22.33209 22.36590 22.41892 22.50681 22.54598 22.58085 22.60734 22.63335 22.65800 22.67702 22.68978 31.38077 31.42332 31.44558 31.50292 31.51336 41.52865 41.52973 41.54233 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 O O O N N N 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 H -0.218250 -0.221892 -0.245115 -0.427987 -0.405168 0.081774 -0.407119 -0.644121 0.251810 -0.441905 -0.355642 -0.381114 0.117853 -0.356375 -0.332290 0.155544 -0.357275 -0.695489 0.309131 0.225729 0.231704 0.218182 0.210110 0.193760 0.193551 0.356001 0.191556 0.192974 0.247452 0.349975 0.195395 0.195665 0.215901 0.210439 0.211435 0.278273 0.349577 0.305952 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N N N N C C C C C C C C C C C -0.218250 -0.221892 -0.245115 -0.071986 -0.055193 0.081774 -0.128846 0.011408 0.251810 0.015528 0.072649 0.006196 0.117853 0.028155 -0.084838 0.155544 0.033785 -0.057714 0.309131 0.00000 -9.21318046e-01 -1.31466425e+00 2.04447504e+00 2.09925267e+02 2.44179211e+01 1.49465543e+02 5.99075001e+00 -5.84040394e+00 1.56742218e+02 -7.9355 -1.2378 -0.0005 0.0002 0.0007 3.9171 19.8067 32.4883 35.6197 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5507 32.4720 35.6097 45.7002 50.0397 61.1292 85.3256 103.0465 115.9278 124.9183 136.0375 152.9080 169.0148 172.6949 198.1603 230.5580 238.1302 245.6029 286.2238 317.5112 357.9180 371.5246 386.2999 427.3891 441.0410 474.1952 508.4178 545.4175 558.3865 574.0156 597.3918 606.7196 633.1313 662.9784 671.8869 710.0175 714.8353 725.2426 737.7639 746.4478 776.9700 803.9386 876.1118 886.3475 894.7695 930.1348 958.4334 971.0177 1000.7641 1013.7026 1026.2911 1045.0819 1064.2960 1073.6554 1082.1773 1102.9853 1119.6300 1144.8471 1180.9301 1194.7849 1224.4184 1235.4004 1258.6891 1279.1672 1283.6412 1287.4144 1292.1910 1302.8262 1305.8730 1313.2146 1323.6493 1331.2757 1351.6690 1355.9341 1378.3060 1390.5193 1451.4803 1464.5291 1466.2809 1474.3073 1477.3971 1482.7828 1489.3409 1501.7372 1605.7181 1613.7858 1679.4255 1688.2673 1725.6823 2953.6538 2958.2842 2968.5126 2972.5179 2975.2509 2986.4057 2990.7092 3006.1495 3010.9230 3026.2851 3037.9154 3058.5309 3069.1718 3071.7505 3391.8320 3537.6345 3567.2050 3585.0152 3692.3918 5.7890 4.6490 4.7597 6.5770 1.5591 5.0400 4.0941 3.9747 1.6531 5.8253 3.2847 3.2780 6.8781 2.0377 5.0840 1.2391 2.6799 3.0559 4.5350 2.9568 1.9935 5.8843 4.6868 3.3222 3.5019 3.1103 1.1391 1.6749 2.1463 1.3507 4.7466 7.6763 2.5333 1.7057 5.0714 8.2827 5.8828 1.0713 1.6022 2.4593 1.8755 1.9081 1.3220 1.7709 1.6628 2.9130 2.8947 1.5260 3.1495 3.8849 2.3118 2.4395 3.1389 2.7563 2.2605 2.1734 2.8049 3.9728 2.6190 1.9691 2.2525 1.3260 1.4354 1.4117 1.4057 1.1353 1.1686 1.3880 2.2489 3.0978 1.4624 1.6447 1.5178 1.6559 1.6270 1.2157 1.0923 1.0652 1.0764 1.0716 1.0434 1.0794 1.0902 1.7728 1.4032 4.3667 8.6491 5.5872 9.6108 1.0586 1.0588 1.0591 1.0367 1.0595 1.0592 1.0967 1.1004 1.0891 1.1021 1.1037 1.1045 1.1007 1.0993 1.0756 1.0460 1.0792 1.0804 1.1037 0.0013 0.0029 0.0036 0.0081 0.0023 0.0111 0.0176 0.0249 0.0131 0.0536 0.0358 0.0452 0.1158 0.0358 0.1176 0.0388 0.0895 0.1086 0.2189 0.1756 0.1505 0.4785 0.4121 0.3575 0.4013 0.4121 0.1735 0.2936 0.3943 0.2622 0.9980 1.6649 0.5983 0.4417 1.3489 2.4601 1.7711 0.3320 0.5138 0.8073 0.6671 0.7266 0.5978 0.8197 0.7844 1.4849 1.5667 0.8477 1.8585 2.3521 1.4346 1.5698 2.0949 1.8720 1.5597 1.5579 2.0716 3.0679 2.1519 1.6561 1.9896 1.1923 1.3399 1.3609 1.3647 1.1086 1.1496 1.3881 2.2596 3.1476 1.5096 1.7174 1.6339 1.7937 1.8211 1.3849 1.3558 1.3461 1.3635 1.3723 1.3418 1.3983 1.4247 2.3555 2.1316 6.7004 14.3729 9.3826 16.8628 5.4414 5.4592 5.4986 5.3968 5.5260 5.5659 5.7795 5.8590 5.8171 5.9470 6.0014 6.0876 6.1087 6.1116 7.2906 7.7127 8.0912 8.1814 8.8655 1.0280 1.4589 18.0372 0.5596 0.1833 6.0592 0.1625 2.0220 0.0047 1.2384 0.5694 0.7254 3.8846 8.6407 1.7071 0.1559 0.7875 0.8467 5.1729 13.4818 39.6038 2.1120 36.1476 0.8705 4.6107 15.7777 213.5283 96.7998 30.8239 147.4648 12.6043 19.1589 33.2875 86.6009 22.0687 31.4728 61.0911 14.4563 3.9381 26.9240 10.6146 7.7510 2.6726 30.2048 11.1481 6.0945 27.0364 0.7873 0.6582 5.3445 3.2301 19.6074 6.0361 2.3177 2.0960 12.1292 59.3469 139.7741 6.5771 13.7351 34.7549 12.6110 12.4036 222.9904 95.5599 58.4288 24.5203 116.3114 63.2463 46.0681 37.9267 76.4608 0.8953 2.0119 8.2018 10.8336 5.3804 0.3300 0.4534 1.6589 12.4484 2.5076 21.9738 326.8337 132.1561 1.0317 498.2914 252.7138 435.2938 1.2493 7.4343 63.7626 34.3965 36.0849 42.8063 1.9966 0.7490 30.9939 10.0752 33.4675 47.9470 94.8266 55.3189 7.4680 61.4206 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