Gaussian 09 GINC-KIMIK2019 CBGUSER 000248862 EM64L-G09RevD.01 26-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 282.14819999999986 0 1 AuxInfo=1/0/N:21,15,17,14,18,13,11,16,19,12,20,10,7,8,9,6,4,3,2,5,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:36OOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s5s9s18;s8s9s10;s5;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s10;s10;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1501.inp" -scrdir="/scratch/" chk=000248862.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 000248862 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 21 21 21 12 14 11 28 13 29 15 31 19 21 12 16 17 17 18 16 20 19 20 20 32 33 12 13 22 23 14 24 15 25 26 27 18 30 19 34 35 36 1.4289 1.4585 1.4288 0.9828 1.4142 1.0005 1.4287 0.9821 1.3428 1.4647 1.4764 1.4003 1.4508 1.3277 1.4058 1.3716 1.386 1.3621 1.3957 1.3842 1.0084 1.0112 1.5521 1.5541 1.1111 1.1199 1.5493 1.1125 1.5333 1.1143 1.1105 1.1033 1.4457 1.0814 1.42 1.0943 1.0965 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 13 15 19 12 12 16 17 16 19 20 20 32 2 2 2 12 12 13 1 1 1 6 6 11 3 3 3 11 11 14 1 1 1 13 13 15 4 4 4 14 14 26 6 6 8 6 6 7 7 7 16 5 5 9 8 8 9 5 5 5 34 34 35 1 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 14 28 29 31 21 16 17 17 18 20 20 32 33 33 12 13 22 13 22 22 6 11 23 11 23 23 11 14 24 14 24 24 13 15 25 15 25 25 14 26 27 26 27 27 8 18 18 7 30 30 16 19 19 9 18 18 9 10 10 34 35 36 35 36 36 110.9389 110.1837 110.4205 110.5157 117.5788 128.8127 125.0231 105.6781 106.044 113.4063 118.0917 119.6643 118.6621 116.8937 103.9696 110.7109 110.2316 105.4285 114.2025 111.9421 108.3131 107.6988 105.1982 112.3053 109.7684 113.1785 111.4874 111.3752 103.6249 105.2992 111.5512 113.6841 106.5841 104.7297 107.1852 114.8463 111.558 111.297 109.7005 103.5546 110.189 110.8159 113.0293 109.1353 129.6349 105.711 124.6417 112.3769 120.8055 126.814 110.1573 133.2766 116.5634 120.5946 118.6668 120.7378 126.543 117.4156 116.0044 109.8922 100.9417 109.8071 112.2896 111.1759 112.266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 12 28 28 28 29 29 29 31 31 31 21 21 19 19 19 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 20 20 16 16 20 20 19 19 32 32 33 33 2 2 2 13 13 13 22 22 22 2 2 2 12 12 12 22 22 22 3 3 3 11 11 11 24 24 24 1 1 1 13 13 13 25 25 25 6 6 8 8 7 7 16 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 19 19 21 21 21 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 6 11 23 13 15 25 12 13 22 11 14 24 14 26 27 9 18 34 35 36 1 11 23 1 11 23 8 18 8 18 7 30 7 30 6 30 16 19 6 18 9 10 5 18 8 10 8 9 8 9 1 6 23 1 6 23 1 6 23 3 14 24 3 14 24 3 14 24 1 15 25 1 15 25 1 15 25 4 26 27 4 26 27 4 26 27 7 19 7 19 5 9 5 9 103.2505 -18.4361 -139.4213 21.3015 143.4161 -98.2636 -166.0469 81.1766 -43.2325 -56.6185 60.6776 -176.7256 61.4482 179.7814 -63.6086 -0.305 -179.9889 -60.7748 -179.5108 61.8157 -70.5244 48.2858 175.1205 100.3033 -140.8865 -14.0517 -7.369 173.8887 -179.5767 1.6811 -174.4421 6.2058 -1.8543 178.7936 1.1528 -179.5423 -0.031 179.3345 -178.5998 -0.0715 -1.0645 176.6262 179.3959 -0.9267 1.5979 -176.1212 15.5656 -166.4986 170.3343 -11.7299 -108.6284 132.201 7.2192 7.9043 -111.2662 123.7519 131.2055 12.0349 -112.9469 -122.7431 116.3413 -7.424 125.413 4.4975 -119.2679 0.685 -120.2306 116.0041 -136.1216 108.3946 -19.4336 -15.1326 -130.6164 101.5554 107.2687 -8.2151 -136.0433 157.3823 43.6505 -79.2148 -86.0689 160.1992 37.334 41.8909 -71.841 165.2938 -1.0972 179.4192 -179.9199 0.5965 0.289 -179.3945 179.6231 -0.0604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 216 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10755 LenP2D= 34534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.29D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00329 0.00361 0.00564 0.00837 0.00947 0.01130 0.01258 0.01529 0.01610 0.01678 0.01712 0.01899 0.01935 0.01978 0.02187 0.02446 0.03251 0.03428 0.03818 0.04164 0.04184 0.04704 0.04917 0.05144 0.05252 0.05481 0.05763 0.05993 0.06265 0.06506 0.07283 0.07406 0.07837 0.09136 0.10074 0.10653 0.11623 0.12085 0.13726 0.14359 0.14925 0.15954 0.15982 0.16003 0.16004 0.16010 0.16185 0.16331 0.16831 0.18702 0.19535 0.21487 0.23075 0.23586 0.24347 0.24851 0.24899 0.24989 0.25059 0.25103 0.25210 0.26336 0.26646 0.29111 0.29489 0.30348 0.31438 0.32115 0.32308 0.32494 0.32629 0.32848 0.33265 0.33548 0.34072 0.34318 0.34335 0.35383 0.35819 0.36627 0.37073 0.37443 0.38833 0.40897 0.41296 0.42215 0.43009 0.44400 0.44959 0.45752 0.46191 0.47078 0.48465 0.48845 0.50854 0.50979 0.51806 0.55509 0.57053 0.60776 1.19520 RFO step: Lambda=-2.74274533D-07. 1 2 0.00073878 0.00000051 0.00000152 0.00000150 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 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 2.77450 2.82592 2.78224 1.87058 2.72892 1.96997 2.78047 1.87175 2.58496 2.80026 2.77396 2.63481 2.67868 2.52683 2.66513 2.57002 2.59217 2.56173 2.60201 2.59388 1.92347 1.91959 2.93868 2.95833 2.09114 2.08935 2.93461 2.09288 2.91646 2.08432 2.08033 2.09543 2.69473 2.05629 2.69214 2.08371 2.07649 2.08368 1.91854 1.90546 1.90330 1.91268 2.04653 2.23998 2.19045 1.84622 1.81745 1.98726 2.07696 2.09749 2.07349 2.11219 1.82297 1.97324 1.94014 1.83669 1.96666 1.92063 1.90283 1.87108 1.91800 2.01880 1.86055 1.89176 1.95606 1.98231 1.85374 1.80135 1.92428 1.94798 1.84021 1.90016 1.86457 2.00984 1.92559 1.91648 1.94392 1.82696 1.95230 1.90052 1.93299 1.90327 2.24194 1.84606 2.19517 1.98191 2.11643 2.18484 1.93300 2.34059 2.00953 2.09476 2.08209 2.10634 2.19108 2.05099 2.04112 1.92714 1.81495 1.92655 1.94334 1.90745 1.94319 2.30518 0.10775 -1.94473 -0.40303 1.76266 -2.45190 -3.06980 1.22605 -0.94424 -0.81760 1.21553 -2.92001 1.15567 -3.07651 -1.01802 0.00952 -3.13122 -1.06196 3.13491 1.04906 -1.11328 0.99601 3.10030 1.88791 -2.28598 -0.18169 -0.11087 3.03688 -3.13380 0.01394 -3.04442 0.09855 -0.01713 3.12584 0.01216 -3.13087 -0.00267 3.12539 3.14143 -0.00746 -0.00031 -3.14145 3.13888 -0.00358 0.00570 -3.13634 0.00413 -3.13705 3.14108 -0.00010 -1.85494 2.30190 0.21460 0.22722 -1.89913 2.29676 2.32025 0.19391 -1.89339 -2.62085 1.52282 -0.55991 1.68331 -0.45621 -2.53894 -0.43995 -2.57947 1.62099 -1.59874 2.58961 0.40843 0.52315 -1.57168 2.53032 2.58943 0.49459 -1.68659 2.88300 0.87705 -1.21569 -1.33864 2.93860 0.84586 0.84728 -1.15868 3.03177 -0.00747 -3.13833 3.14006 0.00921 0.00998 -3.13075 3.13759 -0.00314 0.00002 0.00001 0.00008 -0.00001 -0.00004 -0.00008 -0.00003 0.00004 0.00001 0.00001 0.00006 0.00003 0.00001 -0.00003 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00005 -0.00001 -0.00001 0.00017 -0.00014 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00006 -0.00002 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00002 0.00000 0.00002 0.00004 -0.00003 -0.00004 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00006 0.00000 0.00003 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00002 0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00004 -0.00001 -0.00002 0.00003 0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00013 0.00007 0.00005 0.00001 0.00003 -0.00008 0.00000 0.00001 0.00001 -0.00003 0.00006 0.00004 -0.00003 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00004 0.00001 0.00007 -0.00006 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00008 0.00018 -0.00011 -0.00007 0.00013 -0.00020 -0.00003 -0.00004 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00005 -0.00011 -0.00009 -0.00009 0.00007 0.00017 0.00001 0.00001 0.00001 0.00009 -0.00016 0.00005 0.00004 0.00024 -0.00012 -0.00008 -0.00007 -0.00001 -0.00001 0.00003 -0.00009 0.00007 0.00006 -0.00007 0.00002 -0.00009 0.00006 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00002 -0.00003 0.00000 0.00000 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0.00003 -0.00002 -0.00002 -0.00001 -0.00008 -0.00022 0.00031 -0.00014 0.00001 0.00027 -0.00007 0.00002 -0.00007 0.00004 0.00023 -0.00024 -0.00020 0.00010 0.00009 -0.00002 0.00045 -0.00020 -0.00009 0.00013 -0.00027 -0.00012 0.00022 -0.00009 -0.00002 -0.00011 0.00015 -0.00005 0.00000 0.00004 0.00005 -0.00012 0.00007 0.00004 -0.00006 0.00002 -0.00001 0.00005 -0.00004 0.00003 -0.00003 0.00000 -0.00003 0.00007 0.00006 -0.00004 -0.00003 -0.00003 0.00056 0.00072 0.00066 -0.00106 -0.00092 -0.00111 -0.00045 -0.00033 -0.00072 -0.00061 -0.00069 -0.00060 -0.00127 -0.00123 -0.00097 -0.00095 0.00034 0.00003 0.00005 0.00001 0.00160 0.00146 0.00134 0.00001 -0.00013 -0.00025 -0.00113 -0.00058 0.00025 0.00079 0.00080 0.00099 -0.00046 -0.00027 -0.00009 -0.00029 0.00062 0.00057 0.00032 -0.00032 0.00068 -0.00035 0.00088 -0.00043 -0.00033 0.00070 0.00137 0.00042 -0.00019 -0.00113 -0.00006 0.00015 0.00022 -0.00013 0.00008 0.00015 0.00007 0.00029 0.00036 -0.00037 -0.00053 -0.00058 -0.00029 -0.00046 -0.00050 -0.00015 -0.00032 -0.00036 0.00090 0.00040 0.00072 0.00094 0.00044 0.00076 0.00098 0.00048 0.00080 0.00009 -0.00009 -0.00019 0.00033 0.00015 0.00005 0.00022 0.00004 -0.00006 -0.00090 -0.00087 -0.00038 -0.00034 -0.00053 0.00077 -0.00057 0.00072 2.77458 2.82583 2.78236 1.87056 2.72887 1.96980 2.78039 1.87184 2.58497 2.80028 2.77398 2.63484 2.67873 2.52677 2.66514 2.57005 2.59221 2.56174 2.60198 2.59386 1.92343 1.91959 2.93872 2.95835 2.09107 2.08934 2.93450 2.09289 2.91639 2.08436 2.08037 2.09539 2.69469 2.05632 2.69213 2.08372 2.07649 2.08368 1.91830 1.90532 1.90366 1.91269 2.04653 2.24032 2.19003 1.84616 1.81741 1.98718 2.07698 2.09754 2.07341 2.11222 1.82296 1.97322 1.94014 1.83661 1.96645 1.92094 1.90269 1.87109 1.91827 2.01873 1.86057 1.89169 1.95610 1.98254 1.85350 1.80115 1.92438 1.94808 1.84020 1.90061 1.86437 2.00975 1.92572 1.91621 1.94380 1.82718 1.95221 1.90050 1.93289 1.90341 2.24189 1.84606 2.19521 1.98196 2.11631 2.18491 1.93303 2.34053 2.00955 2.09475 2.08214 2.10630 2.19111 2.05096 2.04111 1.92711 1.81502 1.92662 1.94330 1.90742 1.94316 2.30574 0.10847 -1.94407 -0.40409 1.76174 -2.45301 -3.07024 1.22572 -0.94496 -0.81821 1.21484 -2.92061 1.15440 -3.07774 -1.01899 0.00856 -3.13088 -1.06194 3.13496 1.04907 -1.11168 0.99747 3.10164 1.88793 -2.28610 -0.18194 -0.11199 3.03629 -3.13355 0.01474 -3.04362 0.09954 -0.01759 3.12557 0.01206 -3.13116 -0.00205 3.12596 -3.14143 -0.00778 0.00037 3.14139 3.13976 -0.00401 0.00538 -3.13564 0.00549 -3.13663 3.14089 -0.00123 -1.85500 2.30205 0.21483 0.22709 -1.89905 2.29691 2.32033 0.19419 -1.89303 -2.62121 1.52228 -0.56049 1.68302 -0.45667 -2.53944 -0.44010 -2.57979 1.62063 -1.59784 2.59001 0.40915 0.52409 -1.57125 2.53108 2.59041 0.49507 -1.68578 2.88309 0.87696 -1.21588 -1.33830 2.93875 0.84591 0.84750 -1.15864 3.03171 -0.00837 -3.13919 3.13968 0.00886 0.00945 -3.12998 3.13702 -0.00241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000026 0.002617 0.000739 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.712723e-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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 21 21 21 12 14 11 28 13 29 15 31 19 21 12 16 17 17 18 16 20 19 20 20 32 33 12 13 22 23 14 24 15 25 26 27 18 30 19 34 35 36 1.4682 1.4954 1.4723 0.9899 1.4441 1.0425 1.4714 0.9905 1.3679 1.4818 1.4679 1.3943 1.4175 1.3371 1.4103 1.36 1.3717 1.3556 1.3769 1.3726 1.0179 1.0158 1.5551 1.5655 1.1066 1.1056 1.5529 1.1075 1.5433 1.103 1.1009 1.1089 1.426 1.0881 1.4246 1.1027 1.0988 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 12 11 13 15 19 12 12 16 17 16 19 20 20 32 2 2 2 12 12 13 1 1 1 6 6 11 3 3 3 11 11 14 1 1 1 13 13 15 4 4 4 14 14 26 6 6 8 6 6 7 7 7 16 5 5 9 8 8 9 5 5 5 34 34 35 1 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 14 28 29 31 21 16 17 17 18 20 20 32 33 33 12 13 22 13 22 22 6 11 23 11 23 23 11 14 24 14 24 24 13 15 25 15 25 25 14 26 27 26 27 27 8 18 18 7 30 30 16 19 19 9 18 18 9 10 10 34 35 36 35 36 36 109.9245 109.1747 109.051 109.5886 117.2576 128.3417 125.5036 105.7803 104.1323 113.8614 119.001 120.1774 118.8024 121.0197 104.4487 113.0583 111.1621 105.2347 112.6814 110.0441 109.0239 107.2051 109.8931 115.6687 106.6017 108.3901 112.074 113.578 106.2113 103.2098 110.2532 111.6113 105.4365 108.8713 106.8321 115.1555 110.3281 109.8059 111.3786 104.6772 111.8583 108.8919 110.7523 109.0491 128.4536 105.7714 125.774 113.5551 121.2626 125.1822 110.7525 134.1062 115.1374 120.021 119.2947 120.6842 125.5396 117.5131 116.9473 110.4167 103.9889 110.3833 111.3454 109.2891 111.3366 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 14 14 12 12 12 28 28 28 29 29 29 31 31 31 21 21 19 19 19 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 20 20 16 16 20 20 19 19 32 32 33 33 2 2 2 13 13 13 22 22 22 2 2 2 12 12 12 22 22 22 3 3 3 11 11 11 24 24 24 1 1 1 13 13 13 25 25 25 6 6 8 8 7 7 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 19 19 21 21 21 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 6 11 23 13 15 25 12 13 22 11 14 24 14 26 27 9 18 34 35 36 1 11 23 1 11 23 8 18 8 18 7 30 7 30 6 30 16 19 6 18 9 10 5 18 8 10 8 9 8 9 1 6 23 1 6 23 1 6 23 3 14 24 3 14 24 3 14 24 1 15 25 1 15 25 1 15 25 4 26 27 4 26 27 4 26 27 7 19 7 19 5 9 5 132.0769 6.1734 -111.425 -23.0922 100.9928 -140.4836 -175.8865 70.2475 -54.1009 -46.8453 69.6447 -167.3044 66.2148 -176.2709 -58.328 0.5453 -179.4056 -60.8459 179.6169 60.1067 -63.7864 57.0673 177.6339 108.1695 -130.9768 -10.4102 -6.3522 174.0004 -179.5536 0.799 -174.4323 5.6464 -0.9813 179.0974 0.6965 -179.3858 -0.1529 179.0716 -180.009 -0.4272 -0.0178 180.0082 179.8448 -0.205 0.3268 -179.6991 0.2364 -179.7399 179.9706 -0.0057 -106.2801 131.8893 12.2959 13.0187 -108.812 131.5947 132.9407 11.11 -108.4833 -150.1636 87.2509 -32.0806 96.4465 -26.139 -145.4705 -25.2071 -147.7926 92.876 -91.6012 148.3735 23.4012 29.9744 -90.0509 144.9768 148.3633 28.338 -96.6343 165.184 50.2513 -69.6538 -76.6982 168.3692 48.4641 48.5454 -66.3872 173.7077 -0.4279 -179.8128 179.9124 0.5275 0.5717 -179.3788 179.7707 -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|-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 0 282.14819999999986 AuxInfo=1/0/N:21,15,17,14,18,13,11,16,19,12,20,10,7,8,9,6,4,3,2,5,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:36OOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s5s9s18;s8s9s10;s5;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s10;s10;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.227504 0.000000 3.535103 3.473225 0.000000 3.604650 5.356610 3.635257 0.000000 6.549680 7.898874 7.244795 8.923972 0.000000 2.355257 3.517344 4.103167 5.622403 4.644147 0.000000 4.379261 5.646662 6.154462 7.571966 3.031788 2.309597 0.000000 3.512380 4.595546 3.044476 5.241772 4.206584 2.508448 3.651834 0.000000 5.643678 6.889463 5.375594 7.326629 2.349537 4.140299 3.781555 2.484444 0.000000 5.646173 6.556083 4.012764 6.253087 4.706026 4.856471 5.510085 2.367260 2.357549 0.000000 2.408126 1.428820 2.454635 4.652231 6.739061 2.515625 4.759934 3.194789 5.557517 5.195249 0.000000 1.428857 2.349734 3.525213 4.753621 6.093209 1.476439 3.712715 3.205128 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5.944884 4.658607 0.000000 4.444689 5.666602 5.775297 8.163061 3.080807 2.304812 0.000000 3.373300 4.792796 2.628748 6.168691 4.200226 2.480331 3.642755 0.000000 5.514259 7.038707 4.917642 8.521702 2.358887 4.099101 3.787233 2.444023 0.000000 5.411880 6.780799 3.632541 7.472854 4.702525 4.812557 5.508055 2.346331 2.343714 0.000000 2.434051 1.472299 2.497050 4.305018 6.833394 2.559428 4.779302 3.338145 5.644448 5.327729 0.000000 1.468204 2.393427 3.290496 4.640928 6.093273 1.467917 3.702772 3.154226 5.258083 5.432480 1.555082 0.000000 2.425713 2.534536 1.444083 3.236248 7.391113 3.477470 5.735860 3.363845 5.803231 4.911288 1.565482 2.479604 0.000000 1.495413 3.187375 2.508186 2.490440 7.569318 3.542693 5.741536 3.799138 6.147467 5.451837 2.444056 2.426583 1.552928 0.000000 2.472057 3.370872 3.823204 1.471363 8.954438 4.664411 6.845293 5.315524 7.660176 6.978603 3.296355 3.321353 2.613613 1.543324 0.000000 3.112186 4.542412 3.527985 6.498993 3.668517 1.394280 2.334023 1.359995 2.725019 3.548254 3.245410 2.576455 3.785217 4.016554 5.393714 0.000000 3.453756 4.495083 5.182191 7.108918 4.317933 1.417497 1.337141 3.576845 4.516249 5.776753 3.769229 2.565327 4.847523 4.787232 5.735011 2.242381 0.000000 4.267477 5.685478 4.916622 7.838526 2.409923 2.249057 1.410326 2.480013 2.416248 4.122506 4.519508 3.687936 5.201099 5.349400 6.666933 1.425988 2.167451 0.000000 5.360612 6.861229 5.452803 8.750973 1.367900 3.568385 2.610612 2.832347 1.355610 3.586036 5.586877 4.936182 6.052371 6.279939 7.704512 2.406013 3.581068 1.424619 0.000000 4.649209 6.114211 3.590867 7.318219 3.610618 3.639325 4.136641 1.371716 1.376923 1.372624 4.663158 4.500028 4.591892 5.032328 6.571010 2.289214 4.468459 2.750252 2.354468 0.000000 7.726019 9.258738 7.612525 11.053589 1.481832 5.977498 4.558132 5.048625 2.728608 4.858815 7.985036 7.366201 8.383421 8.615719 10.065457 4.836090 5.769676 3.752266 2.433860 4.104974 0.000000 3.286017 2.137409 2.557646 5.261703 6.366635 2.644601 4.592573 3.040522 5.154146 4.888763 1.106584 2.229336 2.205165 3.363663 4.358035 3.020170 3.789982 4.202784 5.142649 4.227807 7.453823 0.000000 2.117256 2.317114 4.299712 4.967486 6.667418 2.074764 3.926123 4.189549 6.138032 6.501484 2.173841 1.105639 3.293448 3.109138 3.555882 3.413190 2.616445 4.278366 5.636385 5.504601 8.028387 2.873000 0.000000 3.351050 2.628255 2.050597 2.914957 8.426449 4.492114 6.761172 4.364455 6.775824 5.679686 2.208544 3.384878 1.107505 2.214732 2.706957 4.844117 5.823951 6.253471 7.084661 5.521076 9.388431 2.772885 4.009981 0.000000 2.099534 4.249340 2.574428 2.662847 7.596333 4.097034 6.132140 3.809763 6.006818 5.087795 3.352002 3.260067 2.195042 1.102975 2.179901 4.266494 5.348089 5.564899 6.304804 4.854206 8.512032 4.114195 4.047470 2.805410 0.000000 2.623580 4.165013 4.642269 2.048808 9.117537 4.944347 6.946677 5.773495 7.982718 7.474140 4.079877 3.708014 3.532941 2.166554 1.100863 5.722339 5.849442 6.877589 7.936952 6.992875 10.251554 5.158072 3.808916 3.776470 2.542561 0.000000 2.813027 2.643757 4.201977 2.146937 9.187031 4.654402 6.840092 5.661226 8.033989 7.498343 3.033831 3.200254 2.803397 2.196393 1.108854 5.579436 5.624064 6.816713 7.964355 6.989401 10.378964 4.114564 3.158106 2.751103 3.102747 1.799520 0.000000 4.095500 0.989869 3.877863 4.574596 8.621777 4.371471 6.423527 5.256797 7.498939 7.040244 2.026045 3.275152 2.801695 3.750371 3.875243 5.175294 5.322817 6.345027 7.430386 6.511535 9.782007 2.373604 3.294741 2.547993 4.746001 4.792826 3.140912 0.000000 3.013076 4.028189 1.042466 4.899710 5.786219 3.087364 4.893451 1.589332 3.909022 2.891357 2.598009 2.997319 2.038350 2.794201 4.280352 2.585065 4.456226 3.936212 4.418748 2.612625 6.590060 2.499214 4.086446 2.920520 2.813269 4.944544 4.668053 4.331998 0.000000 3.763151 4.485655 5.872570 7.255430 5.235796 2.189586 2.156081 4.571094 5.600554 6.824700 4.099858 2.848940 5.299664 5.129134 5.816504 3.276767 1.088144 3.228452 4.621912 5.536364 6.710417 4.267861 2.449260 6.187594 5.812109 5.845589 5.555930 5.361338 5.266827 0.000000 4.131170 4.110194 3.881759 0.990487 10.160690 6.076820 8.356795 6.128817 8.523195 7.322521 4.111812 4.774336 2.965754 2.729922 2.030561 6.566205 7.317055 7.957351 8.829040 7.259270 11.130840 4.956924 5.162983 2.339808 2.980662 2.885213 2.415227 4.133275 4.718347 7.514056 0.000000 5.200513 6.433340 2.971619 6.780956 5.622043 4.978593 6.054331 2.540356 3.276002 1.017856 5.016358 5.324808 4.353026 4.969151 6.445645 3.883239 6.115777 4.731355 4.423879 2.079602 5.863340 4.655939 6.422980 4.999706 4.551443 7.018049 7.001790 6.611526 2.466449 7.107866 6.562445 0.000000 6.374735 7.771995 4.614791 8.422883 4.757238 5.679177 6.092199 3.265997 2.508785 1.015802 6.323286 6.398384 5.919713 6.441206 7.964844 4.350383 6.525926 4.682202 3.860074 2.063851 4.596919 5.834848 7.452396 6.661469 6.022044 8.431946 8.507241 8.013873 3.905334 7.598071 8.271995 1.770179 0.000000 8.025788 9.266336 7.489479 11.196940 2.133461 6.229142 5.026628 5.053950 2.706776 4.582075 7.985307 7.572862 8.367345 8.787532 10.274679 5.018549 6.162510 4.093953 2.745385 4.000955 1.102651 7.330863 8.287799 9.306795 8.702107 10.571476 10.559015 9.688998 6.510293 7.139332 11.177283 5.583091 4.222594 0.000000 8.540653 10.052108 8.632560 11.980844 2.047066 6.705559 5.001765 6.039608 3.795878 5.957546 8.839527 8.137830 9.333976 9.522730 10.934209 5.680374 6.296339 4.456928 3.293053 5.171708 1.098831 8.313567 8.706513 10.352494 9.455142 11.070727 11.211062 10.604441 7.603797 7.142662 12.089439 6.961203 5.679253 1.818051 0.000000 7.680328 9.522257 7.548469 10.877475 2.133030 6.214243 5.012136 5.045016 2.703690 4.582480 8.179165 7.527729 8.388292 8.503471 9.965399 5.005934 6.142961 4.084128 2.739721 3.996580 1.102637 7.739290 8.263270 9.402850 8.262651 10.099523 10.391442 10.065624 6.533988 7.115069 10.997612 5.581124 4.227707 1.798584 1.817943 0.000000 0.6385561 0.1793075 0.1552850 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= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10663 LenP2D= 34293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.27D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 231 231 231 231 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1076.37866641995 -1076.37031245738 0.008353962571 -1076.64082317819 -0.270510720804 -1076.63295451061 0.007868667572 -1076.68994566331 -0.056991152696 -1076.69502000578 -0.005074342471 -1076.69535201752 -0.000332011742 -1076.69539180693 -0.000039789407 -1076.69540121793 -0.000009411000 -1076.69541845288 -0.000017234951 -1076.69541863152 -0.000000178635 -1076.69541869290 -0.000000061384 -1076.69541878616 -0.000000093260 -1076.69541879633 -0.000000010171 -1076.69541879728 -0.000000000949 -1076.69541879736 -0.000000000081 -1076.69541879736 0.000000000003 -1076.69541880 17 1.072447592776e+03 -6.097664016157e+03 2.159589911352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.58472066e-01 -1.05437960e+00 -1.30130545e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 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 0.007827297 0.010125283 0.013000126 0.013211269 0.021214594 -0.012755408 -0.005844316 -0.034349947 -0.015966608 0.008496477 -0.025548933 0.009542545 -0.006764194 0.008139624 0.002916058 -0.015986767 0.015247369 0.001207035 -0.009379656 0.003071532 0.002872975 -0.002645572 -0.005038252 -0.002316868 0.012275680 -0.000361186 -0.003226147 -0.002618900 0.005243962 0.007467000 0.001238419 0.007314827 0.006734270 -0.012556160 0.003592098 0.000214130 -0.007033695 -0.001847091 0.003940131 0.007558826 0.006037764 0.010525327 -0.005974077 0.002446430 0.009914137 -0.011030575 -0.000222611 -0.000087468 0.011758625 -0.023394501 -0.008903308 0.018034917 0.003070423 -0.002024692 0.019897703 -0.005216520 -0.003592291 -0.004323146 0.008443024 0.000268125 -0.005468385 0.007684174 0.002504968 -0.000293850 -0.002571414 0.006602901 -0.008440045 -0.009124691 -0.008499409 -0.005158262 0.007203293 0.004649339 0.008121407 -0.002551361 -0.003027489 -0.001621017 0.002793743 -0.007307003 -0.001047047 0.007757364 -0.003863583 0.003372291 -0.001303026 -0.004426641 -0.001091125 0.007110591 0.003650484 0.001110878 0.004431203 0.000780964 0.001011175 -0.004060042 -0.005988955 0.009539385 0.000027541 -0.002511398 -0.007623253 -0.000838628 -0.000692154 -0.001850555 -0.004155495 -0.003528310 -0.005658835 -0.004957769 -0.000108831 -0.001044917 -0.005413373 0.002036046 0.034349947 0.008602639 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1076.71737275258 -1076.71741431076 -0.000041558179 -1076.71741328907 0.000001021686 -1076.71741503066 -0.000001741588 -1076.71741503398 -0.000000003325 -1076.71741504744 -0.000000013462 -1076.71741504839 -0.000000000948 -1076.71741504844 -0.000000000052 -1076.71741504848 -0.000000000036 -1076.71741505 9 1.072106832803e+03 -6.082150860606e+03 2.152030399718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 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 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 -18.816531 -18.789386 -18.780715 -18.762450 -18.730507 -14.077467 -14.034216 -14.026811 -14.015288 -14.010347 -10.031966 -10.023732 -10.013013 -9.995606 -9.978516 -9.975428 -9.962713 -9.955604 -9.952534 -9.947477 -9.941327 -1.004797 -0.981580 -0.959993 -0.946692 -0.932041 -0.926702 -0.905522 -0.847110 -0.843698 -0.823336 -0.718706 -0.707808 -0.703598 -0.668149 -0.627358 -0.611952 -0.607013 -0.579483 -0.563022 -0.547692 -0.528158 -0.509308 -0.496952 -0.480199 -0.473942 -0.464704 -0.458078 -0.455022 -0.445560 -0.435682 -0.425012 -0.414872 -0.410172 -0.406791 -0.389625 -0.386037 -0.379723 -0.371426 -0.360647 -0.347377 -0.340544 -0.336450 -0.311532 -0.305729 -0.296431 -0.288474 -0.282382 -0.262977 -0.261761 -0.251380 -0.246783 -0.241870 -0.238599 -0.221067 -0.216207 -0.203299 -0.200282 -0.073004 -0.046478 -0.016436 0.009469 0.023888 0.032769 0.043454 0.051584 0.070273 0.073897 0.083347 0.087762 0.090731 0.093791 0.105039 0.114303 0.119542 0.129171 0.137819 0.141113 0.148952 0.157812 0.161248 0.163070 0.166138 0.169488 0.174783 0.183793 0.197859 0.206234 0.209085 0.214001 0.218112 0.223824 0.237715 0.238170 0.249734 0.250045 0.253705 0.260188 0.268767 0.276517 0.285864 0.294687 0.307642 0.312070 0.314237 0.319551 0.324705 0.327048 0.338205 0.342608 0.354553 0.356426 0.360018 0.368029 0.373254 0.383406 0.387315 0.396512 0.401657 0.410523 0.422336 0.430095 0.436424 0.444064 0.455710 0.460446 0.480767 0.488104 0.511063 0.513411 0.533844 0.535551 0.542972 0.566420 0.568726 0.579098 0.611907 0.619069 0.621911 0.647505 0.660738 0.664687 0.677835 0.695508 0.723493 0.733678 0.736535 0.755010 0.775916 0.782212 0.789656 0.793595 0.810736 0.819436 0.823930 0.835041 0.850008 0.860830 0.869433 0.879739 0.897374 0.898512 0.941799 0.947239 0.969857 0.972253 0.985535 0.993178 1.019964 1.036786 1.048010 1.049309 1.058901 1.070557 1.086795 1.094256 1.107566 1.118695 1.126171 1.134716 1.163044 1.170984 1.199413 1.211918 1.238182 1.256878 1.318411 1.327027 1.377901 1.390584 1.434337 1.464174 1.512340 1.527498 1.644599 1.727560 1.774940 1.799927 1.851913 22.324566 22.403734 22.427613 22.486801 22.497401 22.508184 22.548126 22.582580 22.612227 22.635644 22.712349 31.439914 31.488115 31.520573 31.529453 31.557210 41.472954 41.500218 41.536135 41.542255 41.613938 29.115685 29.118083 29.117141 29.119097 29.116905 22.043851 22.045848 22.045061 22.045338 22.047058 15.958711 15.955899 15.959352 15.953147 15.958546 15.954893 15.958948 15.958274 15.957738 15.951387 15.958836 2.459097 2.057041 2.187295 2.445461 1.963159 2.528023 2.507455 2.058760 2.006157 2.165371 1.893968 1.880457 1.788889 1.716908 1.714033 1.842689 1.694981 1.738069 1.590377 1.580611 1.460953 1.622632 1.635379 1.497944 1.607563 1.699113 1.663795 1.653816 1.400038 1.427749 1.532474 1.374104 1.601993 1.483597 1.376133 1.443037 1.427431 1.455590 1.442617 1.681944 1.431763 1.983157 2.191768 2.188218 2.123677 1.556566 2.105652 1.980816 2.014923 2.120165 2.031007 2.096319 2.158306 2.118215 2.270214 1.815884 2.220263 1.959367 1.978014 2.012354 1.743163 1.769597 2.017168 1.721158 1.559423 1.685962 1.877723 1.597200 2.080194 1.444584 1.622654 1.423794 1.878750 1.678685 2.258897 2.089603 2.009519 1.628705 1.624657 1.933797 2.090826 1.797532 1.118687 1.896179 1.952867 1.867865 1.764006 1.895755 1.521089 1.479369 1.770178 1.889989 1.894481 1.815958 1.570968 1.542915 1.528932 1.821606 1.763583 1.989662 1.699547 1.716120 1.943973 1.891309 1.533786 1.543191 1.796989 1.769486 1.682030 2.049620 2.604581 2.016269 2.501040 2.099334 2.202458 2.167794 1.910045 2.322332 2.168459 2.110428 2.254459 2.298553 2.202079 2.116559 2.606117 2.229866 1.964096 2.228088 2.131822 1.946555 1.954093 3.112677 2.928004 2.462460 2.236639 2.615920 2.129769 2.438136 2.268912 2.322554 2.306731 2.091146 2.300976 2.385811 2.574924 2.534848 2.496854 2.672393 2.736312 2.654135 2.664366 2.703805 2.653720 2.854267 2.611058 3.010707 2.696485 3.088545 2.896984 2.708253 2.705975 2.759775 2.965728 2.886322 2.789447 2.836301 2.980492 2.781229 2.916519 2.707332 2.687149 2.856154 2.729549 2.900441 2.795231 2.746169 2.771228 2.793948 2.782310 2.681374 2.795194 3.027652 2.865173 3.078065 3.163751 3.373681 3.331854 3.318999 3.068797 4.074674 3.843221 3.838075 4.326769 4.691507 4.971717 5.344546 5.123531 5.264887 57.405162 57.413046 57.405178 57.398571 57.409393 57.390805 57.397806 57.403073 57.390742 57.373312 57.394695 80.071627 80.072240 80.072238 80.069865 80.069615 105.852109 105.847111 105.842498 105.844203 105.842691 1.072106832803D+03 PT9537.500S 2018-01-26T19:39:03.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O 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 -0.238812 -0.443686 -0.449059 -0.423815 -0.209480 -0.198957 -0.027379 -0.179772 -0.128212 -0.577195 -0.171386 -0.123809 -0.202387 -0.006116 -0.423284 0.230123 -0.204322 -0.132500 0.180146 0.025485 -0.505730 0.273152 0.260533 0.267834 0.259738 0.239062 0.199353 0.352888 0.364393 0.273348 0.348274 0.321650 0.330036 0.240551 0.239062 0.240273 0.00000 -14.07747 -14.03422 -14.02681 -14.01529 -14.01035 -10.03197 -10.02373 -10.01301 -9.99561 -9.97852 -9.97543 -9.96271 -9.95560 -9.95253 -9.94748 -9.94133 -1.00480 -0.98158 -0.95999 -0.94669 -0.93204 -0.92670 -0.90552 -0.84711 -0.84370 -0.82334 -0.71871 -0.70781 -0.70360 -0.66815 -0.62736 -0.61195 -0.60701 -0.57948 -0.56302 -0.54769 -0.52816 -0.50931 -0.49695 -0.48020 -0.47394 -0.46470 -0.45808 -0.45502 -0.44556 -0.43568 -0.42501 -0.41487 -0.41017 -0.40679 -0.38962 -0.38604 -0.37972 -0.37143 -0.36065 -0.34738 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0.94724 0.96986 0.97225 0.98554 0.99318 1.01996 1.03679 1.04801 1.04931 1.05890 1.07056 1.08680 1.09426 1.10757 1.11870 1.12617 1.13472 1.16304 1.17098 1.19941 1.21192 1.23818 1.25688 1.31841 1.32703 1.37790 1.39058 1.43434 1.46417 1.51234 1.52750 1.64460 1.72756 1.77494 1.79993 1.85191 22.32457 22.40373 22.42761 22.48680 22.49740 22.50818 22.54813 22.58258 22.61223 22.63564 22.71235 31.43991 31.48812 31.52057 31.52945 31.55721 41.47295 41.50022 41.53614 41.54226 41.61394 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 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 -18.81653 -18.78939 -18.78071 -18.76245 -18.73051 -14.07747 -14.03422 -14.02681 -14.01529 -14.01035 -10.03197 -10.02373 -10.01301 -9.99561 -9.97852 -9.97543 -9.96271 -9.95560 -9.95253 -9.94748 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0.35193 1.15958 0.83051 0.87124 0.72177 1.02896 1.00866 0.94158 0.12887 0.09855 0.32409 1.15904 0.83137 0.82094 0.72801 1.00686 0.96236 1.19069 0.19084 0.19235 0.51319 1.17448 0.81401 0.74490 0.59488 0.81256 0.81811 0.90995 0.07240 0.04494 0.21887 1.17447 0.81401 0.75208 0.57076 0.77566 0.94814 0.80567 0.05451 0.12379 0.06098 1.17445 0.81405 0.74188 0.54087 0.86167 0.79676 0.88970 0.16767 0.08278 0.08490 1.17452 0.81392 0.75331 0.55237 0.79814 0.84622 0.88989 0.01670 0.14050 0.08366 1.17442 0.81421 0.74690 0.61266 0.78892 0.81955 0.97855 0.07851 0.10706 0.25882 1.17427 0.81405 0.76827 0.21869 0.89501 0.86507 0.83657 0.01461 -0.06700 0.18749 1.17442 0.81415 0.78151 0.42245 0.85375 0.89172 0.82094 0.11026 0.13446 0.21180 1.17418 0.81401 0.74964 0.40702 0.90410 0.85680 0.88736 0.01768 0.07678 0.23991 1.17443 0.81397 0.78516 0.26855 0.83092 0.90106 0.79049 0.00662 0.08006 0.17725 1.17441 0.81435 0.78180 0.20925 0.87147 0.86432 0.79853 0.21880 0.02384 0.16814 1.17437 0.81428 0.75332 0.67658 0.79146 0.85700 0.97860 0.12937 0.13260 0.19798 0.51250 0.21366 0.51147 0.24503 0.51723 0.27616 0.51222 0.21161 0.51498 0.24611 0.51218 0.26324 0.48637 0.16300 0.44225 0.15768 0.51112 0.21479 0.49131 0.17494 0.48568 0.16611 0.48794 0.17575 0.51013 0.25118 0.51286 0.24681 0.50998 0.24992 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 O O 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 -0.255458 -0.452593 -0.463495 -0.433950 -0.221609 -0.184126 -0.032914 -0.274505 -0.113822 -0.595651 -0.205102 -0.080073 -0.154715 -0.069228 -0.379603 0.292958 -0.215456 -0.127468 0.171487 0.075083 -0.505557 0.273844 0.243507 0.206611 0.276172 0.238907 0.224578 0.350631 0.400066 0.274093 0.333747 0.348213 0.336310 0.238691 0.240328 0.240100 0.00000 -5.30139203e-01 -8.67650137e-01 -1.48435249e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3475 -2.2053 -3.7728 4.5731 -117.3662 -117.4637 -124.0276 20.8285 -11.7902 1.3521 2.2530 2.1555 -4.4084 20.8285 -11.7902 1.3521 -148.8072 -13.8933 -46.1615 -17.5216 -32.9327 -93.8289 1.9249 19.9500 -13.2401 10.8161 -6123.3199 -1363.4119 -551.0726 198.7545 -578.5218 63.8435 -2.1357 -189.0408 -101.4181 -1453.4798 -1213.6760 -386.7330 32.6930 -4.6693 24.1536 0 -1076.717415 7.512E-9 4.383E-5 1.6750375,1.6025358,-3.2775734,15.4855169,-8.7656912,1.005288 C01 [X(C11H15N5O5)] -0.5301392 -0.8676501 -1.4843525 @ -0.000077999 -0.000081865 0.000044973 0.000072163 0.000050224 -0.000027824 -0.000027008 0.000063511 -0.000002937 -0.000008374 0.000039308 0.000033327 -0.000003152 0.000001417 0.000046660 -0.000004177 -0.000093480 -0.000131623 0.000006916 0.000008026 0.000050380 0.000010667 -0.000009411 -0.000026146 0.000014391 0.000004831 -0.000001977 0.000028648 0.000015995 -0.000067149 -0.000037064 -0.000082085 -0.000025988 0.000060426 0.000100996 0.000026909 -0.000001385 -0.000035623 0.000049926 0.000026978 0.000126659 -0.000054774 0.000035472 -0.000043489 0.000001788 -0.000080707 0.000027217 0.000114099 -0.000020644 -0.000005361 0.000015333 0.000052846 -0.000007035 -0.000033016 -0.000009166 0.000037234 -0.000150710 -0.000040464 -0.000032616 0.000139928 0.000008706 0.000015928 0.000005037 -0.000000103 0.000026500 0.000029379 -0.000004856 -0.000013579 -0.000020775 -0.000010889 -0.000028863 -0.000000477 0.000008426 0.000005083 0.000038527 -0.000012435 -0.000010641 0.000013582 -0.000001856 -0.000019457 -0.000002500 -0.000004051 -0.000013704 0.000005855 0.000063229 -0.000040880 -0.000033317 0.000020832 0.000007476 -0.000011494 -0.000017175 -0.000034419 -0.000035136 -0.000018491 0.000002273 0.000015204 -0.000013891 0.000009812 0.000014174 0.000000017 0.000003402 -0.000009331 -0.000006342 0.000002399 -0.000006309 -0.000009487 0.000004217 -0.000003599 282.14819999999986 AuxInfo=1/0/N:21,15,17,14,18,13,11,16,19,12,20,10,7,8,9,6,4,3,2,5,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:36OOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s5s9s18;s8s9s10;s5;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s10;s10;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000248862 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H15N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.14819999999986 0 1 AuxInfo=1/0/N:21,15,17,14,18,13,11,16,19,12,20,10,7,8,9,6,4,3,2,5,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:36OOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s5s9s18;s8s9s10;s5;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s10;s10;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2841.inp" -scrdir="/scratch/" chk=000248862-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 000248862 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000210 0.000065 0.087862 0.028808 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.156665e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1781.2962464465 240 564 240 78 78 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 36 36 36 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 0 282.14819999999986 AuxInfo=1/0/N:21,15,17,14,18,13,11,16,19,12,20,10,7,8,9,6,4,3,2,5,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:36OOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s5s9s18;s8s9s10;s5;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s10;s10;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.267261 0.000000 3.214022 3.738906 0.000000 3.768152 4.345823 4.211703 0.000000 6.550686 8.033019 6.819181 10.048624 0.000000 2.390698 3.584274 3.770914 5.944884 4.658606 0.000000 4.444689 5.666602 5.775297 8.163061 3.080806 2.304812 0.000000 3.373300 4.792797 2.628749 6.168691 4.200226 2.480332 3.642756 0.000000 5.514259 7.038707 4.917642 8.521702 2.358887 4.099100 3.787233 2.444022 0.000000 5.411879 6.780799 3.632542 7.472854 4.702524 4.812557 5.508055 2.346330 2.343714 0.000000 2.434050 1.472299 2.497050 4.305017 6.833393 2.559428 4.779302 3.338145 5.644447 5.327728 0.000000 1.468204 2.393427 3.290496 4.640927 6.093273 1.467918 3.702772 3.154227 5.258083 5.432480 1.555082 0.000000 2.425712 2.534535 1.444083 3.236248 7.391113 3.477470 5.735859 3.363846 5.803231 4.911288 1.565481 2.479603 0.000000 1.495413 3.187375 2.508185 2.490440 7.569318 3.542693 5.741536 3.799138 6.147466 5.451837 2.444056 2.426583 1.552928 0.000000 2.472057 3.370871 3.823204 1.471362 8.954438 4.664412 6.845293 5.315525 7.660176 6.978603 3.296355 3.321352 2.613613 1.543325 0.000000 3.112186 4.542412 3.527985 6.498994 3.668517 1.394281 2.334023 1.359995 2.725018 3.548253 3.245411 2.576456 3.785217 4.016554 5.393715 0.000000 3.453756 4.495084 5.182191 7.108918 4.317933 1.417497 1.337141 3.576846 4.516249 5.776753 3.769229 2.565328 4.847523 4.787232 5.735012 2.242382 0.000000 4.267476 5.685479 4.916622 7.838526 2.409923 2.249057 1.410326 2.480013 2.416248 4.122506 4.519508 3.687937 5.201099 5.349400 6.666934 1.425988 2.167451 0.000000 5.360612 6.861229 5.452803 8.750973 1.367900 3.568385 2.610612 2.832347 1.355610 3.586035 5.586877 4.936182 6.052371 6.279939 7.704512 2.406013 3.581068 1.424619 0.000000 4.649208 6.114211 3.590868 7.318220 3.610618 3.639325 4.136641 1.371716 1.376923 1.372623 4.663158 4.500029 4.591893 5.032329 6.571011 2.289213 4.468459 2.750253 2.354467 0.000000 7.726018 9.258738 7.612524 11.053588 1.481832 5.977497 4.558132 5.048625 2.728608 4.858815 7.985035 7.366201 8.383420 8.615718 10.065457 4.836089 5.769675 3.752266 2.433860 4.104974 0.000000 3.286018 2.137409 2.557646 5.261703 6.366635 2.644601 4.592573 3.040523 5.154146 4.888763 1.106585 2.229336 2.205166 3.363663 4.358036 3.020171 3.789983 4.202785 5.142649 4.227808 7.453823 0.000000 2.117256 2.317114 4.299712 4.967486 6.667418 2.074764 3.926123 4.189550 6.138032 6.501483 2.173841 1.105639 3.293448 3.109138 3.555882 3.413190 2.616446 4.278366 5.636385 5.504601 8.028386 2.873000 0.000000 3.351051 2.628255 2.050596 2.914957 8.426449 4.492114 6.761173 4.364456 6.775824 5.679686 2.208543 3.384878 1.107505 2.214733 2.706957 4.844117 5.823952 6.253471 7.084661 5.521076 9.388430 2.772885 4.009982 0.000000 2.099535 4.249339 2.574427 2.662848 7.596332 4.097034 6.132141 3.809763 6.006818 5.087795 3.352002 3.260067 2.195042 1.102975 2.179902 4.266494 5.348090 5.564899 6.304803 4.854207 8.512031 4.114196 4.047470 2.805410 0.000000 2.623580 4.165013 4.642269 2.048809 9.117537 4.944348 6.946677 5.773496 7.982718 7.474140 4.079877 3.708014 3.532941 2.166555 1.100863 5.722339 5.849443 6.877589 7.936953 6.992876 10.251554 5.158073 3.808916 3.776471 2.542562 0.000000 2.813027 2.643756 4.201976 2.146937 9.187030 4.654401 6.840092 5.661226 8.033988 7.498342 3.033830 3.200253 2.803397 2.196393 1.108854 5.579436 5.624064 6.816712 7.964355 6.989401 10.378964 4.114564 3.158105 2.751104 3.102747 1.799520 0.000000 4.095501 0.989869 3.877863 4.574596 8.621777 4.371472 6.423527 5.256798 7.498938 7.040243 2.026045 3.275152 2.801695 3.750371 3.875243 5.175294 5.322817 6.345027 7.430386 6.511536 9.782006 2.373603 3.294741 2.547992 4.746002 4.792827 3.140912 0.000000 3.013076 4.028189 1.042466 4.899710 5.786219 3.087364 4.893451 1.589332 3.909021 2.891357 2.598009 2.997319 2.038351 2.794201 4.280353 2.585065 4.456227 3.936212 4.418748 2.612626 6.590059 2.499215 4.086446 2.920521 2.813269 4.944544 4.668053 4.331998 0.000000 3.763151 4.485656 5.872570 7.255430 5.235795 2.189587 2.156081 4.571094 5.600554 6.824699 4.099858 2.848941 5.299664 5.129134 5.816504 3.276767 1.088144 3.228451 4.621912 5.536364 6.710416 4.267862 2.449260 6.187594 5.812109 5.845589 5.555930 5.361339 5.266827 0.000000 4.131171 4.110193 3.881758 0.990487 10.160689 6.076820 8.356795 6.128817 8.523194 7.322521 4.111811 4.774335 2.965754 2.729922 2.030561 6.566205 7.317055 7.957351 8.829039 7.259270 11.130840 4.956924 5.162983 2.339808 2.980662 2.885213 2.415228 4.133275 4.718347 7.514056 0.000000 5.200512 6.433340 2.971619 6.780956 5.622043 4.978592 6.054331 2.540355 3.276002 1.017857 5.016358 5.324808 4.353026 4.969151 6.445645 3.883238 6.115777 4.731355 4.423878 2.079602 5.863340 4.655939 6.422980 4.999705 4.551443 7.018050 7.001789 6.611526 2.466449 7.107866 6.562445 0.000000 6.374735 7.771995 4.614792 8.422883 4.757238 5.679177 6.092199 3.265996 2.508785 1.015802 6.323285 6.398384 5.919713 6.441206 7.964845 4.350383 6.525926 4.682201 3.860073 2.063851 4.596918 5.834849 7.452396 6.661470 6.022044 8.431947 8.507241 8.013873 3.905334 7.598070 8.271996 1.770179 0.000000 8.025787 9.266336 7.489479 11.196940 2.133461 6.229141 5.026628 5.053949 2.706776 4.582075 7.985307 7.572863 8.367345 8.787532 10.274679 5.018549 6.162509 4.093953 2.745385 4.000954 1.102651 7.330863 8.287799 9.306794 8.702106 10.571476 10.559015 9.688997 6.510293 7.139332 11.177283 5.583091 4.222594 0.000000 8.540652 10.052109 8.632560 11.980845 2.047066 6.705559 5.001765 6.039608 3.795878 5.957546 8.839527 8.137831 9.333976 9.522730 10.934210 5.680374 6.296339 4.456928 3.293053 5.171708 1.098832 8.313567 8.706513 10.352494 9.455142 11.070728 11.211062 10.604440 7.603797 7.142661 12.089439 6.961203 5.679253 1.818051 0.000000 7.680328 9.522257 7.548470 10.877476 2.133031 6.214243 5.012136 5.045016 2.703690 4.582480 8.179166 7.527730 8.388292 8.503471 9.965400 5.005934 6.142961 4.084128 2.739722 3.996580 1.102637 7.739291 8.263270 9.402851 8.262651 10.099524 10.391442 10.065624 6.533988 7.115069 10.997612 5.581125 4.227707 1.798585 1.817944 0.000000 C11H15N5O5 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 0 282.14819999999986 AuxInfo=1/0/N:21,15,17,14,18,13,11,16,19,12,20,10,7,8,9,6,4,3,2,5,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,14.2,15.2/rA:36OOOOONN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s5s9s18;s8s9s10;s5;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s10;s10;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6385562 0.1793075 0.1552850 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= 12246 NPrTT= 63321 LenC2= 10663 LenP2D= 34293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.27D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 231 231 231 231 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1076.40935378761 -1076.37469146525 0.034662322359 -1076.66723201305 -0.292540547793 -1076.67094910403 -0.003717090980 -1076.71293353897 -0.041984434941 -1076.71699281758 -0.004059278617 -1076.71738523870 -0.000392421116 -1076.71740130396 -0.000016065257 -1076.71740897071 -0.000007666748 -1076.71746678502 -0.000057814312 -1076.71746714003 -0.000000355015 -1076.71746714719 -0.000000007158 -1076.71746734122 -0.000000194033 -1076.71746735402 -0.000000012798 -1076.71746735460 -0.000000000583 -1076.71746735475 -0.000000000142 -1076.71746735476 -0.000000000016 -1076.71746735 17 1.072106579922e+03 -6.082150330748e+03 2.152030037025e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207076. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 3.79D+02 9.90D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 2.00D+02 2.62D+00. 108 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 7.55D-01 1.08D-01. 108 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 4.54D-04 1.51D-03. 91 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.11D-07 2.83D-05. 14 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 7.10D-12 2.48D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.32D-15 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 539 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.697 -5.526 185.824 6.680 5.219 104.009 379.650 -8.871 384.124 17.405 16.245 168.896 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3094.300S 2018-01-26T19:52:08.000+01:00 -18.81653 -18.78940 -18.78073 -18.76245 -18.73051 -14.07746 -14.03422 -14.02681 -14.01530 -14.01035 -10.03197 -10.02374 -10.01302 -9.99561 -9.97852 -9.97543 -9.96272 -9.95560 -9.95254 -9.94749 -9.94132 -1.00480 -0.98159 -0.96000 -0.94670 -0.93204 -0.92670 -0.90553 -0.84711 -0.84370 -0.82334 -0.71871 -0.70781 -0.70360 -0.66815 -0.62736 -0.61195 -0.60701 -0.57949 -0.56302 -0.54769 -0.52816 -0.50931 -0.49695 -0.48020 -0.47394 -0.46470 -0.45808 -0.45502 -0.44556 -0.43569 -0.42501 -0.41487 -0.41017 -0.40679 -0.38963 -0.38604 -0.37972 -0.37143 -0.36065 -0.34738 -0.34055 -0.33645 -0.31153 -0.30573 -0.29644 -0.28847 -0.28238 -0.26298 -0.26177 -0.25139 -0.24679 -0.24187 -0.23860 -0.22107 -0.21621 -0.20330 -0.20029 -0.07301 -0.04648 -0.01644 0.00946 0.02388 0.03277 0.04345 0.05158 0.07027 0.07386 0.08334 0.08776 0.09073 0.09379 0.10503 0.11430 0.11954 0.12916 0.13782 0.14111 0.14895 0.15781 0.16124 0.16307 0.16614 0.16949 0.17478 0.18377 0.19785 0.20622 0.20908 0.21397 0.21811 0.22381 0.23772 0.23815 0.24972 0.25005 0.25365 0.26017 0.26872 0.27648 0.28585 0.29468 0.30760 0.31207 0.31422 0.31956 0.32471 0.32705 0.33820 0.34262 0.35455 0.35641 0.36003 0.36802 0.37324 0.38340 0.38730 0.39653 0.40164 0.41054 0.42232 0.43012 0.43642 0.44406 0.45570 0.46044 0.48075 0.48810 0.51104 0.51341 0.53383 0.53559 0.54295 0.56641 0.56874 0.57908 0.61191 0.61905 0.62191 0.64749 0.66074 0.66469 0.67782 0.69548 0.72348 0.73368 0.73653 0.75503 0.77592 0.78221 0.78965 0.79360 0.81073 0.81943 0.82391 0.83503 0.84999 0.86082 0.86943 0.87974 0.89737 0.89849 0.94179 0.94724 0.96984 0.97222 0.98553 0.99317 1.01996 1.03677 1.04800 1.04931 1.05890 1.07053 1.08679 1.09427 1.10756 1.11870 1.12616 1.13469 1.16305 1.17098 1.19941 1.21190 1.23818 1.25683 1.31841 1.32701 1.37791 1.39058 1.43433 1.46417 1.51235 1.52748 1.64459 1.72756 1.77495 1.79995 1.85189 22.32456 22.40373 22.42761 22.48680 22.49740 22.50819 22.54812 22.58257 22.61223 22.63564 22.71234 31.43991 31.48812 31.52057 31.52945 31.55721 41.47295 41.50021 41.53614 41.54225 41.61393 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 O O 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 -0.255429 -0.452498 -0.463468 -0.433938 -0.221608 -0.184223 -0.032973 -0.274466 -0.113756 -0.595669 -0.205307 -0.080225 -0.154788 -0.069080 -0.379686 0.293202 -0.215493 -0.127368 0.171416 0.075011 -0.505541 0.273864 0.243558 0.206633 0.276113 0.238921 0.224612 0.350634 0.400044 0.274124 0.333750 0.348218 0.336315 0.238680 0.240325 0.240098 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 O O O O O N N N N N C C C C C C C C C C C -0.255429 -0.101864 -0.063425 -0.100188 -0.221608 -0.184223 -0.032973 -0.274466 -0.113756 0.088864 0.068557 0.163333 0.051845 0.207034 0.083848 0.293202 0.058631 -0.127368 0.171416 0.075011 0.213561 0.00000 -6.25242868e-01 1.02335397e+00 1.34119092e+00 2.33697123e+02 -5.52611143e+00 1.85824129e+02 6.67969408e+00 5.21851868e+00 1.04009090e+02 -7.1025 -0.0010 -0.0010 -0.0008 8.2229 9.2582 28.1109 39.4503 58.0630 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7102 39.4242 58.0584 88.4301 102.3611 105.7097 129.5027 144.1510 145.3711 181.1110 185.9225 219.4774 234.6405 241.1646 252.6394 283.0702 287.0319 306.6370 320.9834 332.7973 364.1763 380.8709 414.0124 417.9525 470.3621 492.3596 492.9960 510.3662 516.7610 552.8546 592.2455 631.9124 660.5426 685.6617 692.1309 714.4032 740.1789 775.9816 794.3266 809.9579 833.1337 837.2508 882.4005 902.3482 934.3147 950.8727 960.9779 969.7202 989.6703 996.2693 1010.3331 1032.4863 1049.3291 1056.5274 1067.3863 1081.2768 1112.2524 1143.7727 1151.9377 1163.6094 1173.0359 1198.9565 1211.0343 1222.8220 1241.6281 1266.9503 1274.5071 1289.9986 1291.1217 1314.0975 1334.7689 1341.0919 1346.6091 1369.5365 1370.2780 1390.4030 1404.3884 1440.4186 1450.9215 1452.3268 1461.9715 1472.1961 1506.5811 1554.0864 1568.6463 1611.0723 1623.5552 2627.6666 2986.9433 3000.8277 3005.9098 3021.7599 3030.5509 3069.7333 3102.0941 3109.6909 3150.2155 3231.6088 3553.2212 3562.6660 3577.5498 3710.1853 6.2492 5.6166 4.8021 5.2458 4.9022 4.7248 3.0739 2.8452 1.4001 3.5316 4.4019 3.6074 5.1943 7.0740 6.0890 2.3721 1.7685 3.5619 1.4421 4.3233 5.7660 3.7964 5.2706 4.4256 6.0874 2.2168 1.9159 1.4909 2.3604 6.8952 6.6505 5.0368 7.0587 5.2800 5.9094 11.3167 4.5900 4.5896 6.2726 1.7750 2.5595 7.1311 4.1782 7.9284 3.5096 1.1493 3.0301 4.5542 6.0778 4.9275 3.6469 5.1027 3.2003 1.9574 2.5972 2.1611 1.2530 1.3241 1.5800 1.9306 1.5209 1.8991 2.0937 4.1836 1.2611 1.1710 1.2878 3.0946 1.3710 1.2833 1.3682 5.0057 1.5742 1.6409 1.6797 2.4330 2.4794 2.4040 2.1804 1.0548 1.0648 1.0789 2.7157 8.5803 2.2820 1.8874 1.5339 1.0812 1.0674 1.0855 1.0291 1.0872 1.0857 1.0866 1.0986 1.1046 1.1050 1.0987 1.0454 1.0662 1.0664 1.1055 0.0028 0.0051 0.0095 0.0242 0.0303 0.0311 0.0304 0.0348 0.0174 0.0683 0.0897 0.1024 0.1685 0.2424 0.2290 0.1120 0.0858 0.1973 0.0875 0.2821 0.4506 0.3245 0.5323 0.4555 0.7935 0.3166 0.2743 0.2288 0.3714 1.2417 1.3744 1.1850 1.8146 1.4625 1.6679 3.4030 1.4816 1.6283 2.3318 0.6861 1.0467 2.9452 1.9168 3.8035 1.8051 0.6122 1.6486 2.5232 3.5074 2.8816 2.1933 3.2049 2.0762 1.2873 1.7434 1.4887 0.9133 1.0206 1.2353 1.5401 1.2330 1.6085 1.8092 3.6858 1.1454 1.1075 1.2325 3.0342 1.3466 1.3057 1.4362 5.3044 1.6819 1.8133 1.8583 2.7713 2.8811 2.9388 2.7045 1.3109 1.3409 1.3777 3.6318 12.2097 3.3085 2.8864 2.3823 4.3984 5.6108 5.7593 5.4785 5.8492 5.8748 6.0330 6.2285 6.2937 6.4610 6.7601 7.7767 7.9732 8.0417 8.9659 1.7173 0.6362 4.0727 3.2280 1.3686 2.8066 4.8431 3.1664 1.3591 7.9937 0.7455 2.8223 13.1157 6.3438 1.7927 30.9689 131.2922 8.4452 134.0063 25.4759 2.1100 15.2845 12.0681 1.5662 0.9754 121.7040 136.0824 33.6320 13.8052 3.6416 1.4545 21.1841 0.4471 8.0520 24.5332 2.9879 24.7209 16.9092 108.4030 12.4378 7.2431 7.7787 24.3686 8.7451 27.9633 115.6736 126.6299 26.4637 21.9669 153.0076 19.7910 126.0565 30.8381 5.8979 7.2716 11.8637 0.1030 21.9095 17.2725 58.4983 4.4841 4.5091 24.3281 307.6370 2.0564 13.7313 4.4326 9.5410 1.6248 18.0292 21.0572 98.5007 1.6152 22.6109 80.3797 72.7044 15.4043 33.4147 29.8162 14.4130 52.5563 7.5202 70.2333 502.8300 10.5169 242.9436 451.8164 1891.7344 24.7307 32.8908 44.7552 28.7093 17.5819 11.7079 17.9354 26.1915 18.1722 0.3215 130.0454 7.4373 12.1583 61.8314 8 8 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 -0.03 -0.05 0.06 0.11 -0.12 -0.06 0.00 -0.08 0.21 -0.18 0.23 -0.17 0.01 0.05 -0.06 -0.01 -0.04 0.10 -0.03 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