Gaussian 09 GINC-KIMIK2026 CBGUSER 000127066 EM64L-G09RevD.01 3-Oct-2017 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 190.13719999999995 0 1 AuxInfo=1/0/N:11,14,15,9,12,13,5,6,7,8,10,2,4,3,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:11.3,15.1/rA:38O1NNNCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s3s4;s9;s4;s4;s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19625.inp" -scrdir="/scratch/" chk=000127066.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 000127066 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 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 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 5 6 9 7 8 10 10 12 13 7 16 17 8 18 19 20 21 22 23 11 24 25 26 27 28 14 29 30 15 31 32 33 34 35 36 37 38 1.2283 1.4997 1.5006 1.5022 1.5012 1.4932 1.4303 1.4268 1.4896 1.5011 1.5392 1.1121 1.1116 1.5425 1.1117 1.1115 1.1142 1.1129 1.1139 1.1161 1.5289 1.1115 1.1134 1.0994 1.0953 1.0949 1.527 1.1133 1.1197 1.5272 1.1105 1.119 1.0962 1.0995 1.095 1.0951 1.0983 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 6 7 7 8 10 10 12 2 2 2 7 7 16 2 2 2 8 8 18 3 3 3 5 5 20 3 3 3 6 6 22 2 2 2 11 11 24 1 1 3 9 9 9 26 26 27 4 4 4 14 14 29 4 4 4 15 15 31 12 12 12 33 33 34 13 13 13 36 36 37 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 6 9 9 8 10 10 12 13 13 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 11 24 25 24 25 25 3 4 4 26 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 109.4947 111.4982 110.3723 110.919 113.5687 120.2042 120.066 114.6024 114.2182 109.6223 108.2163 112.9126 108.7846 109.95 107.2378 109.4205 112.9992 108.2626 109.7309 108.8335 107.491 109.1443 108.8322 111.1988 110.3325 110.4237 106.8795 109.1813 110.9823 109.9117 109.9244 109.3665 107.4476 110.0947 112.9768 107.811 110.1341 108.9473 106.7255 119.78 120.6155 119.6002 110.8402 112.2059 110.9924 107.063 107.7549 107.7788 113.7123 108.0328 107.9214 110.4484 110.1194 106.3006 109.5205 110.9262 109.2196 110.8719 109.8625 106.383 112.0245 111.3303 111.2991 106.9556 107.5442 107.4398 112.3324 111.1334 110.6753 107.097 107.8274 107.5622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 12 12 13 13 10 10 10 13 13 13 10 10 10 12 12 12 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 24 24 24 25 25 25 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 7 16 17 7 16 17 8 18 19 8 18 19 11 24 25 11 24 25 5 20 21 5 20 21 6 22 23 6 22 23 1 4 1 4 1 3 1 3 14 29 30 14 29 30 15 31 32 15 31 32 3 20 21 3 20 21 3 20 21 3 22 23 3 22 23 3 22 23 26 27 28 26 27 28 26 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -60.5223 -179.0271 62.4312 177.043 58.5381 -60.0035 60.5558 -62.0277 179.032 -176.3402 61.0763 -57.8641 -71.8818 51.7072 169.3878 166.1891 -70.2218 47.4588 -58.9276 -179.3925 63.1347 162.1037 41.6389 -75.834 59.1033 -62.2186 179.0658 -165.0222 73.6559 -45.0597 -4.5935 176.1485 -139.3969 41.3451 -142.8791 36.3725 -1.0308 178.2208 57.3486 -179.6759 -65.1243 -84.6364 38.3391 152.8907 134.013 -103.2853 13.6579 -81.8763 40.8254 157.7687 59.0624 178.6029 -63.4661 177.2145 -63.2451 54.686 -65.6271 53.9134 171.8445 -59.4438 62.5184 -179.7415 65.0683 -172.9695 -55.2294 -177.5641 -55.6019 62.1381 -47.2803 72.3571 -166.9867 -172.5091 -52.8716 67.7845 70.7511 -169.6114 -48.9553 57.5091 -62.206 177.9547 -64.133 176.1519 56.3126 178.7629 59.0478 -60.7915 64.7779 -55.1911 -174.6394 -57.9561 -177.9251 62.6266 -175.2597 64.7712 -54.677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 228 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= 9316 NPrTT= 46137 LenC2= 8528 LenP2D= 27702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.71D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00171 0.00373 0.00392 0.00409 0.00430 0.00529 0.00679 0.00725 0.00950 0.01059 0.01224 0.01792 0.02561 0.03554 0.03981 0.04132 0.04201 0.04438 0.04576 0.04734 0.05105 0.05310 0.05347 0.05409 0.05461 0.05481 0.05516 0.05548 0.05635 0.05651 0.05670 0.05677 0.06078 0.06195 0.07706 0.08770 0.08819 0.08850 0.08914 0.09052 0.09378 0.09397 0.09615 0.09852 0.12581 0.12721 0.12887 0.12967 0.14975 0.15472 0.15776 0.15835 0.15999 0.16002 0.16011 0.16021 0.16034 0.16104 0.16653 0.18484 0.20760 0.21251 0.21789 0.21899 0.23089 0.23877 0.24955 0.25220 0.27241 0.28322 0.29305 0.29586 0.29804 0.30002 0.31126 0.31289 0.31630 0.31901 0.31932 0.32063 0.32199 0.32216 0.32245 0.32310 0.32358 0.32380 0.32426 0.32437 0.32472 0.32526 0.32838 0.33089 0.33579 0.33676 0.33782 0.33850 0.34063 0.34131 0.34185 0.34247 0.34313 0.34528 0.34977 0.40439 0.41576 0.52493 0.79994 RFO step: Lambda=-8.40995751D-08. 1 2 3 0.00155189 0.00000172 0.00000000 0.00000133 0.00000019 0.00000019 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 A68 A69 A70 A71 A72 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 2.40917 2.80898 2.80498 2.80717 2.79327 2.79906 2.66291 2.66730 2.80737 2.80363 2.90863 2.08601 2.11874 2.90678 2.12121 2.09102 2.08177 2.09890 2.10177 2.07968 2.90994 2.12010 2.09263 2.08651 2.08715 2.08882 2.92426 2.09163 2.08111 2.91537 2.09549 2.08351 2.08692 2.08690 2.09037 2.09031 2.08646 2.09025 1.93059 1.97925 1.95031 1.95096 2.05703 2.14945 2.12469 2.04868 2.02496 1.93741 1.90257 1.94045 1.89613 1.90101 1.88504 1.92245 1.95025 1.89404 1.90197 1.91068 1.88379 1.90907 1.89665 1.92722 1.93978 1.91024 1.88083 1.91707 1.90421 1.92630 1.89114 1.94251 1.88159 1.97765 1.94460 1.86724 1.91099 1.89726 1.86140 2.12204 2.14136 2.01975 1.92195 1.96126 1.92076 1.89030 1.89443 1.87329 1.97153 1.88300 1.92093 1.92230 1.89483 1.86861 1.95824 1.91350 1.86910 1.91996 1.93482 1.86530 1.94926 1.92556 1.92534 1.88734 1.88395 1.89071 1.95049 1.92799 1.92511 1.88656 1.88122 1.89064 -1.00272 -3.09066 1.11641 3.07352 0.98558 -1.09054 1.00347 -1.11321 3.09489 -3.05675 1.10975 -0.96533 -1.15897 1.00537 3.03358 2.92773 -1.19111 0.83709 -1.00430 -3.12481 1.09892 2.63773 0.51722 -1.54224 1.01827 -1.05232 -3.11672 -2.65466 1.55794 -0.50647 0.20958 -2.92263 -2.37082 0.78015 -2.42587 0.70624 0.26756 -2.88353 1.35048 -2.80370 -0.77048 -1.34864 0.78037 2.81359 2.08205 -2.06238 -0.04473 -1.48210 0.65665 2.67430 0.98861 3.08286 -1.12495 3.08039 -1.10854 0.96684 -1.15348 0.94077 3.01615 -1.00301 1.07561 3.14155 1.14225 -3.06232 -0.99638 -3.08432 -1.00570 1.06024 -0.92070 1.18821 -3.00846 -3.10326 -0.99435 1.09217 1.15271 -3.02157 -0.93505 1.02286 -1.07678 3.11807 -1.08391 3.09964 1.01130 -3.12469 1.05885 -1.02948 1.03030 -1.07082 3.12272 -1.10478 3.07728 0.98764 3.11913 1.01801 -1.07163 -0.00004 -0.00002 0.00001 -0.00001 -0.00002 0.00004 0.00012 0.00004 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00003 0.00000 -0.00005 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00003 0.00006 -0.00012 -0.00009 -0.00013 0.00003 0.00002 -0.00002 0.00004 0.00001 0.00002 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00004 -0.00009 0.00006 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00009 0.00004 -0.00007 -0.00009 -0.00011 -0.00024 -0.00010 0.00004 0.00000 -0.00005 -0.00006 0.00008 0.00006 0.00001 -0.00003 -0.00003 0.00005 -0.00001 -0.00002 0.00007 -0.00006 -0.00008 0.00003 0.00004 0.00002 0.00002 -0.00004 -0.00005 0.00003 0.00004 0.00001 0.00002 -0.00004 0.00003 0.00004 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00001 -0.00015 0.00007 0.00008 -0.00004 0.00006 -0.00002 0.00013 0.00005 -0.00006 -0.00001 0.00000 -0.00011 -0.00003 0.00000 0.00006 -0.00001 0.00001 -0.00002 0.00019 0.00001 -0.00013 0.00002 -0.00008 -0.00002 0.00004 0.00004 0.00007 0.00003 0.00003 0.00006 -0.00010 -0.00009 -0.00004 -0.00003 -0.00002 0.00003 0.00053 0.00054 0.00053 0.00043 0.00044 0.00043 -0.00031 -0.00031 -0.00030 0.00056 0.00056 0.00057 0.00025 0.00025 0.00026 -0.00063 -0.00063 -0.00062 -0.00008 -0.00013 0.00084 0.00080 -0.00049 -0.00045 -0.00063 -0.00059 0.00028 0.00018 0.00024 0.00040 0.00030 0.00037 0.00149 0.00160 0.00147 0.00134 0.00145 0.00131 0.00013 0.00014 0.00012 0.00006 0.00007 0.00004 0.00006 0.00007 0.00005 0.00000 0.00001 -0.00002 0.00003 0.00004 0.00000 -0.00002 -0.00001 -0.00004 0.00013 0.00017 0.00016 0.00008 0.00012 0.00011 0.00013 0.00017 0.00016 0.00005 0.00008 0.00008 0.00008 0.00012 0.00011 0.00009 0.00013 0.00012 0.00077 0.00062 0.00072 0.00063 0.00047 0.00057 0.00077 0.00062 0.00072 -0.00003 -0.00004 0.00003 0.00001 0.00004 0.00011 0.00025 0.00008 0.00011 0.00000 0.00002 -0.00001 -0.00004 -0.00005 -0.00002 -0.00002 -0.00005 0.00002 0.00001 -0.00005 0.00003 0.00000 0.00000 0.00001 0.00003 0.00003 0.00010 0.00000 -0.00009 0.00004 0.00000 -0.00006 -0.00002 0.00004 0.00001 0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00007 -0.00010 -0.00018 0.00016 0.00003 0.00008 -0.00004 -0.00003 0.00006 0.00000 -0.00002 0.00003 -0.00003 0.00007 -0.00006 0.00003 0.00000 -0.00001 0.00009 0.00003 0.00009 -0.00004 -0.00012 -0.00005 -0.00002 0.00006 0.00000 -0.00001 0.00000 -0.00002 0.00010 -0.00003 -0.00002 -0.00005 0.00001 0.00000 0.00001 -0.00008 0.00007 0.00002 0.00005 0.00000 -0.00004 -0.00004 0.00000 0.00017 0.00025 -0.00022 0.00008 -0.00028 -0.00001 0.00014 0.00026 -0.00008 -0.00004 -0.00012 -0.00017 0.00013 -0.00004 0.00008 -0.00004 -0.00009 -0.00005 0.00010 0.00006 0.00001 -0.00006 -0.00007 -0.00006 0.00001 0.00005 0.00000 0.00003 0.00008 0.00002 0.00014 0.00007 0.00008 0.00011 0.00005 0.00006 -0.00015 -0.00016 -0.00020 -0.00014 -0.00015 -0.00019 0.00006 0.00003 0.00002 0.00075 0.00072 0.00071 0.00001 0.00000 0.00000 -0.00070 -0.00070 -0.00071 -0.00034 -0.00043 0.00040 0.00031 -0.00055 -0.00046 0.00015 0.00024 0.00121 0.00160 0.00161 0.00052 0.00092 0.00093 0.00055 0.00078 0.00066 0.00123 0.00146 0.00135 -0.00006 0.00002 -0.00014 -0.00012 -0.00004 -0.00021 -0.00009 -0.00001 -0.00018 -0.00013 -0.00008 -0.00011 -0.00004 0.00000 -0.00003 -0.00004 0.00000 -0.00003 0.00015 0.00015 0.00018 0.00016 0.00015 0.00019 0.00019 0.00018 0.00022 0.00058 0.00057 0.00061 0.00008 0.00008 0.00011 0.00021 0.00020 0.00024 0.00053 0.00050 0.00052 0.00013 0.00010 0.00012 0.00044 0.00041 0.00043 -0.00006 -0.00006 0.00000 -0.00001 0.00001 0.00014 0.00031 -0.00004 0.00003 -0.00013 0.00005 0.00001 -0.00006 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00009 0.00000 -0.00013 -0.00005 0.00007 -0.00004 -0.00001 0.00004 -0.00001 0.00001 0.00002 0.00002 0.00010 0.00003 -0.00009 -0.00016 -0.00021 -0.00042 0.00007 0.00007 0.00008 -0.00010 -0.00009 0.00014 0.00006 -0.00001 0.00000 -0.00006 0.00012 -0.00006 0.00001 0.00007 -0.00007 0.00002 0.00006 0.00013 -0.00001 -0.00010 -0.00009 -0.00007 0.00008 0.00003 0.00000 0.00002 -0.00006 0.00013 0.00001 -0.00003 -0.00008 -0.00001 -0.00003 -0.00001 -0.00007 0.00008 0.00007 0.00005 -0.00003 -0.00004 -0.00007 0.00001 0.00003 0.00032 -0.00014 0.00004 -0.00022 -0.00003 0.00027 0.00031 -0.00014 -0.00005 -0.00012 -0.00028 0.00010 -0.00005 0.00014 -0.00005 -0.00008 -0.00008 0.00029 0.00007 -0.00011 -0.00004 -0.00015 -0.00008 0.00005 0.00010 0.00007 0.00007 0.00011 0.00008 0.00003 -0.00002 0.00004 0.00008 0.00003 0.00009 0.00038 0.00037 0.00033 0.00029 0.00029 0.00024 -0.00025 -0.00028 -0.00028 0.00131 0.00128 0.00128 0.00026 0.00025 0.00026 -0.00133 -0.00134 -0.00133 -0.00042 -0.00056 0.00125 0.00111 -0.00105 -0.00091 -0.00048 -0.00034 0.00148 0.00178 0.00185 0.00093 0.00122 0.00130 0.00204 0.00238 0.00213 0.00257 0.00291 0.00266 0.00008 0.00016 -0.00003 -0.00006 0.00002 -0.00017 -0.00002 0.00006 -0.00013 -0.00013 -0.00007 -0.00014 -0.00002 0.00004 -0.00002 -0.00006 0.00000 -0.00006 0.00028 0.00031 0.00035 0.00024 0.00027 0.00030 0.00032 0.00035 0.00038 0.00063 0.00065 0.00069 0.00017 0.00019 0.00023 0.00030 0.00033 0.00036 0.00130 0.00111 0.00123 0.00076 0.00057 0.00069 0.00122 0.00103 0.00115 2.40911 2.80892 2.80498 2.80716 2.79328 2.79920 2.66323 2.66726 2.80739 2.80351 2.90867 2.08602 2.11868 2.90677 2.12121 2.09102 2.08173 2.09892 2.10178 2.07967 2.90994 2.12011 2.09265 2.08653 2.08717 2.08884 2.92435 2.09163 2.08098 2.91532 2.09555 2.08347 2.08691 2.08694 2.09036 2.09032 2.08648 2.09027 1.93069 1.97928 1.95022 1.95080 2.05682 2.14903 2.12476 2.04875 2.02504 1.93731 1.90248 1.94058 1.89619 1.90101 1.88504 1.92239 1.95036 1.89398 1.90198 1.91075 1.88372 1.90908 1.89672 1.92736 1.93977 1.91014 1.88073 1.91700 1.90429 1.92633 1.89115 1.94253 1.88152 1.97778 1.94461 1.86720 1.91091 1.89725 1.86137 2.12203 2.14129 2.01983 1.92201 1.96131 1.92073 1.89026 1.89436 1.87331 1.97155 1.88332 1.92079 1.92234 1.89460 1.86859 1.95851 1.91381 1.86896 1.91991 1.93470 1.86502 1.94936 1.92552 1.92548 1.88729 1.88387 1.89063 1.95078 1.92806 1.92500 1.88652 1.88108 1.89056 -1.00267 -3.09057 1.11647 3.07359 0.98569 -1.09045 1.00351 -1.11323 3.09493 -3.05667 1.10978 -0.96525 -1.15860 1.00574 3.03390 2.92802 -1.19083 0.83734 -1.00455 -3.12509 1.09864 2.63904 0.51850 -1.54095 1.01853 -1.05207 -3.11647 -2.65599 1.55660 -0.50779 0.20916 -2.92319 -2.36958 0.78125 -2.42691 0.70533 0.26707 -2.88387 1.35196 -2.80192 -0.76863 -1.34771 0.78159 2.81489 2.08410 -2.06000 -0.04260 -1.47953 0.65956 2.67695 0.98868 3.08302 -1.12498 3.08033 -1.10852 0.96667 -1.15351 0.94082 3.01602 -1.00314 1.07554 3.14141 1.14223 -3.06228 -0.99641 -3.08438 -1.00570 1.06017 -0.92041 1.18852 -3.00811 -3.10302 -0.99409 1.09247 1.15303 -3.02123 -0.93467 1.02349 -1.07613 3.11876 -1.08374 3.09983 1.01153 -3.12439 1.05918 -1.02912 1.03160 -1.06971 3.12396 -1.10402 3.07785 0.98833 3.12034 1.01903 -1.07049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000015 0.007310 0.001552 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.553818e-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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 5 6 9 7 8 10 10 12 13 7 16 17 8 18 19 20 21 22 23 11 24 25 26 27 28 14 29 30 15 31 32 33 34 35 36 37 38 1.2749 1.4864 1.4843 1.4855 1.4781 1.4812 1.4092 1.4115 1.4856 1.4836 1.5392 1.1039 1.1212 1.5382 1.1225 1.1065 1.1016 1.1107 1.1122 1.1005 1.5399 1.1219 1.1074 1.1041 1.1045 1.1054 1.5475 1.1068 1.1013 1.5427 1.1089 1.1025 1.1044 1.1043 1.1062 1.1061 1.1041 1.1061 -DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 6 7 7 8 10 10 12 2 2 2 7 7 16 2 2 2 8 8 18 3 3 3 5 5 20 3 3 3 6 6 22 2 2 2 11 11 24 1 1 3 9 9 9 26 26 27 4 4 4 14 14 29 4 4 4 15 15 31 12 12 12 33 33 34 13 13 13 36 36 37 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 6 9 9 8 10 10 12 13 13 7 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 11 24 25 24 25 25 3 4 4 26 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 110.6148 113.4027 111.7447 111.7819 117.8593 123.1545 121.736 117.3805 116.0216 111.0053 109.0091 111.1793 108.6402 108.92 108.0047 110.1484 111.7409 108.5206 108.9746 109.474 107.9332 109.3815 108.6702 110.4219 111.1411 109.4489 107.7634 109.8402 109.103 110.3689 108.3546 111.2974 107.8069 113.3113 111.4175 106.9847 109.4919 108.705 106.6502 121.5837 122.6909 115.7231 110.1194 112.3717 110.0514 108.3062 108.5429 107.3319 112.9601 107.8878 110.0612 110.1397 108.5655 107.0637 112.1991 109.6355 107.0918 110.0056 110.857 106.8738 111.6845 110.3267 110.314 108.1366 107.9422 108.3296 111.755 110.4655 110.3007 108.092 107.786 108.3255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 12 12 13 13 10 10 10 13 13 13 10 10 10 12 12 12 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 24 24 24 25 25 25 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 7 16 17 7 16 17 8 18 19 8 18 19 11 24 25 11 24 25 5 20 21 5 20 21 6 22 23 6 22 23 1 4 1 4 1 3 1 3 14 29 30 14 29 30 15 31 32 15 31 32 3 20 21 3 20 21 3 20 21 3 22 23 3 22 23 3 22 23 26 27 28 26 27 28 26 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -57.4516 -177.082 63.9654 176.0999 56.4695 -62.4832 57.4948 -63.7825 177.3242 -175.1388 63.5839 -55.3094 -66.4043 57.6034 173.8111 167.7465 -68.2459 47.9619 -57.5421 -179.0382 62.9636 151.1307 29.6346 -88.3636 58.3425 -60.2934 -178.575 -152.1008 89.2634 -29.0183 12.0082 -167.4546 -135.8382 44.699 -138.9919 40.4643 15.3298 -165.214 77.3768 -160.6403 -44.1453 -77.2711 44.7118 161.2068 119.2929 -118.1657 -2.5629 -84.9183 37.6231 153.2259 56.643 176.6347 -64.4547 176.4935 -63.5147 55.3959 -66.0898 53.9019 172.8125 -57.4682 61.628 179.9974 65.4458 -175.458 -57.0886 -176.7183 -57.6222 60.7472 -52.7521 68.0793 -172.3718 -177.8037 -56.9723 62.5766 66.0452 -173.1234 -53.5745 58.6056 -61.6949 178.6523 -62.1032 177.5963 57.9435 -179.0316 60.6679 -58.9849 59.0319 -61.3534 178.9189 -63.2995 176.3153 56.5875 178.7128 58.3276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13719999999995 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5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13241 0.85929 0.96515 0.84361 1.29925 1.06685 1.05636 0.43230 0.27563 0.34000 1.15956 0.83071 0.84264 0.77745 0.89030 1.07721 0.99825 0.07386 0.27641 0.15743 1.15933 0.83092 0.82531 0.74746 0.91957 1.11193 1.00338 0.08698 0.31598 0.17643 1.15930 0.83097 0.82195 0.74568 0.92422 0.93762 1.17971 0.09368 0.08168 0.41392 1.17433 0.81416 0.73038 0.63823 0.89502 0.91755 0.81838 0.08334 0.17320 0.11059 1.17435 0.81415 0.73183 0.62539 0.84529 0.86434 0.91516 0.06405 0.14697 0.18801 1.17433 0.81418 0.73153 0.64378 0.83251 0.86364 0.93017 0.04308 0.13358 0.20564 1.17433 0.81415 0.72974 0.65599 0.89820 0.92250 0.80571 0.09791 0.17662 0.10215 1.17436 0.81423 0.73487 0.60521 0.80038 0.88235 0.93813 0.03488 0.12752 0.18573 1.17444 0.81425 0.78935 0.16850 0.86192 0.84161 0.80580 0.05511 0.07416 0.12246 1.17422 0.81433 0.72705 0.67457 0.89679 0.89947 0.92662 0.18274 0.18393 0.23222 1.17434 0.81424 0.73328 0.63059 0.95409 0.76222 0.90698 0.17816 0.07096 0.11446 1.17433 0.81425 0.73177 0.63136 0.76986 0.95199 0.90350 0.04699 0.20758 0.11011 1.17421 0.81436 0.72719 0.67180 0.93499 0.91293 0.88014 0.23894 0.19559 0.13336 1.17423 0.81434 0.72843 0.66226 0.91349 0.92297 0.88348 0.19897 0.22353 0.14976 0.51368 0.27830 0.51232 0.29772 0.51223 0.29619 0.51330 0.27912 0.50478 0.25223 0.50969 0.26970 0.50996 0.26209 0.51410 0.29557 0.51477 0.30011 0.51427 0.28347 0.50964 0.25465 0.51672 0.26533 0.51390 0.27059 0.51308 0.27779 0.51600 0.28756 0.51502 0.28388 0.50052 0.23304 0.51340 0.26460 0.51028 0.24287 0.51331 0.27015 0.51681 0.27811 0.51128 0.25576 0.51337 0.27034 0.7721 -3.3202 -1.0942 3.5801 -85.4299 -95.5770 -94.5091 3.3957 3.8006 -0.8290 6.4087 -3.7383 -2.6704 3.3957 3.8006 -0.8290 -22.3244 16.5360 -8.4101 0.6037 -5.5948 1.0018 4.5460 5.0752 -9.7360 10.6584 -4741.6393 -768.9042 -516.1652 -70.0468 -99.7277 -0.5299 -50.8492 -95.3477 -37.9966 -947.6753 -920.6529 -215.2833 -4.1401 -16.4593 -1.5468 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 0 190.13719999999995 AuxInfo=1/0/N:11,14,15,9,12,13,5,6,7,8,10,2,4,3,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:11.3,15.1/rA:38O1NNNCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s3s4;s9;s4;s4;s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.054246 0.000000 2.343679 2.882466 0.000000 2.358257 5.090277 2.388409 0.000000 4.234396 1.486446 2.462516 4.751320 0.000000 4.810928 1.484331 2.471149 4.194186 2.442625 0.000000 2.787553 2.493756 1.478137 3.731829 1.539179 2.899027 0.000000 3.603307 2.478351 1.481199 2.988690 2.881096 1.538204 2.450248 0.000000 6.466578 1.485489 4.289675 6.395545 2.484004 2.458387 3.839188 3.812678 0.000000 1.274878 4.290738 1.409152 1.411476 3.719849 3.767905 2.473318 2.542179 5.687394 0.000000 7.226213 2.527509 5.281987 7.561061 3.086590 3.834854 4.447999 4.988029 1.539872 6.657405 0.000000 3.618895 5.089805 2.938134 1.485595 4.899934 3.993644 4.303697 3.234298 6.167516 2.530850 7.495058 0.000000 2.811028 6.518002 3.728342 1.483619 6.119841 5.635421 4.946279 4.332637 7.857816 2.473768 8.984498 2.518334 0.000000 4.079788 5.760581 3.743921 2.528862 5.279801 4.883075 4.823062 4.389950 6.691761 3.277515 7.949580 1.547452 3.237102 0.000000 4.005583 7.195634 4.613047 2.512126 7.069551 6.146878 5.925816 4.784462 8.526945 3.569006 9.715099 3.297519 1.542748 4.332787 0.000000 4.860206 2.120602 3.409726 5.719987 1.103869 3.394969 2.161878 3.865995 2.703722 4.571430 2.703403 5.957533 7.024884 6.251314 8.010753 0.000000 4.442507 2.161207 2.756451 4.716299 1.121187 2.752473 2.178359 3.324947 2.791525 3.858664 3.545463 4.601184 6.103057 4.690997 7.170630 1.800190 0.000000 5.022247 2.167387 2.761736 4.110880 2.759392 1.122498 3.339380 2.179197 2.777691 3.902719 4.259526 3.545329 5.578821 4.204486 6.195497 3.770627 2.594209 0.000000 5.718612 2.114487 3.426215 4.918507 3.393880 1.106521 3.888264 2.173780 2.655269 4.645952 4.023870 4.652360 6.294685 5.673735 6.575039 4.217056 3.761894 1.802575 0.000000 2.459674 3.453340 2.107368 3.891962 2.192198 3.887760 1.101623 3.393826 4.665204 2.564679 5.134780 4.548062 4.936373 4.776840 6.113575 2.536172 2.487305 4.137849 4.926086 0.000000 3.092775 2.780572 2.136406 4.288562 2.177418 3.327171 1.110690 2.739987 4.137067 2.988811 4.525574 5.064542 5.368247 5.759849 6.179025 2.462221 3.096828 4.038566 4.124568 1.787118 0.000000 3.869767 2.723379 2.123499 3.649983 3.261631 2.163456 2.699734 1.112211 4.072776 3.050757 5.033729 4.171089 4.808122 5.396123 5.079332 4.047468 3.985201 3.090808 2.473609 3.701054 2.515321 0.000000 3.884376 3.442309 2.130692 2.589243 3.889317 2.192468 3.406052 1.100522 4.638481 2.696345 5.931457 2.660151 3.834930 4.044200 4.048841 4.918959 4.155996 2.509730 2.532912 4.223245 3.733032 1.787957 0.000000 6.703116 2.163909 4.552082 6.475245 2.757375 2.811170 4.203890 4.233263 1.121910 5.878719 2.186960 6.034340 7.955927 6.336952 8.720687 3.055382 2.593836 2.665349 3.132317 4.881464 4.743791 4.736698 4.946618 0.000000 7.081016 2.096190 4.805517 6.753734 3.407674 2.575122 4.589531 3.997661 1.107374 6.195541 2.165916 6.452505 8.203652 7.133053 8.693924 3.725304 3.745261 2.966737 2.286797 5.521006 4.787781 4.166691 4.668637 1.787991 0.000000 7.239392 2.740708 5.389054 7.717803 3.399777 4.060393 4.502417 5.009331 2.181742 6.745341 1.104135 7.826402 9.085168 8.435458 9.721798 2.953012 4.129491 4.728499 4.143789 5.255627 4.306888 4.809252 5.987896 3.106012 2.542972 0.000000 7.019664 2.890800 5.298376 7.602616 2.884969 4.298109 4.258058 5.312617 2.210368 6.594702 1.104474 7.593029 8.994831 7.876335 9.873769 2.199820 3.233928 4.615912 4.723474 4.730974 4.410747 5.427614 6.312142 2.536642 3.103454 1.790264 0.000000 8.288344 3.468559 6.285117 8.502575 4.107562 4.616589 5.520162 5.900988 2.181788 7.671157 1.105358 8.316275 9.949524 8.728381 10.651683 3.738118 4.412213 4.926955 4.643545 6.190900 5.627672 5.974905 6.773759 2.538499 2.460890 1.793650 1.780188 0.000000 4.443645 5.892091 3.858374 2.107656 5.877752 4.642757 5.289045 3.869389 6.923362 3.395757 8.317460 1.106842 2.650244 2.190700 2.945496 6.955923 5.616211 4.206423 5.101924 5.596819 5.960394 4.714837 3.035311 6.803577 7.067069 8.621208 8.508371 9.095476 0.000000 3.972607 4.199291 2.579808 2.131244 4.217092 3.011913 3.898888 2.543812 5.181124 2.742113 6.571149 1.101274 3.432235 2.166237 4.074987 5.312080 3.930628 2.484842 3.636503 4.351448 4.677926 3.588813 2.038844 5.043466 5.404309 6.935558 6.755605 7.342497 1.775742 0.000000 3.472411 7.166095 4.421848 2.129885 6.678857 6.267235 5.607040 5.112562 8.428342 3.189723 9.591035 2.637110 1.108883 2.860196 2.186371 7.590805 6.488143 6.029219 6.966748 5.473671 6.168472 5.725725 4.591173 8.390989 8.812579 9.794183 9.544978 10.523469 2.672487 3.707565 0.000000 2.270289 6.722652 3.850146 2.092426 6.166308 6.044026 4.827165 4.670473 8.127257 2.465419 9.111212 3.384320 1.102546 3.942025 2.192460 6.953127 6.242097 6.107045 6.773446 4.659559 5.126898 4.992229 4.386287 8.295734 8.561295 9.141144 9.034936 10.130525 3.700350 4.209079 1.776227 0.000000 4.224784 6.729258 4.454661 2.808571 6.152316 5.878228 5.516078 5.214391 7.727900 3.672355 8.942237 2.208411 2.986074 1.104352 4.129115 7.078563 5.598339 5.270210 6.671342 5.324589 6.396568 6.139687 4.817548 7.398851 8.192251 9.392221 8.817973 9.754885 2.568028 3.098957 2.269840 3.633279 0.000000 3.722331 5.277052 3.380752 2.811269 4.570325 4.659033 4.181370 4.283928 6.183851 3.062535 7.317595 2.191218 3.693843 1.104341 4.982756 5.453670 3.892026 3.997486 5.587495 3.988512 5.197581 5.283526 4.220024 5.795757 6.773111 7.841415 7.120059 8.116795 3.106244 2.511819 3.440496 4.150347 1.788416 0.000000 5.143816 6.109619 4.508918 3.477020 5.764373 5.163398 5.561033 4.940159 6.843091 4.261565 8.168273 2.192432 4.192603 1.106177 5.100454 6.745622 5.055149 4.305954 5.850725 5.593168 6.539971 6.007634 4.533006 6.348084 7.210428 8.753068 8.143031 8.838849 2.521845 2.501598 3.748503 4.987604 1.787700 1.792077 0.000000 4.740745 7.251677 4.895648 2.794031 7.279987 6.044620 6.315410 4.836185 8.479464 4.054090 9.775773 3.074667 2.206493 4.181890 1.106143 8.292058 7.303733 5.982120 6.359658 6.609962 6.653567 5.242474 3.924825 8.606781 8.546259 9.844888 10.014630 10.643203 2.385178 3.784259 2.572513 3.119893 4.072413 5.003191 4.743816 0.000000 3.944477 6.871645 4.427781 2.791299 6.856599 5.878575 5.668649 4.429589 8.241304 3.534857 9.362002 3.772437 2.188666 5.003788 1.104107 7.752433 7.127240 6.123273 6.220924 5.973648 5.735352 4.493459 3.755270 8.572930 8.354903 9.252036 9.579123 10.314288 3.538840 4.328774 3.103952 2.530013 4.965409 5.532816 5.798553 1.789173 0.000000 4.669960 8.261057 5.608814 3.463835 8.067746 7.244419 6.856838 5.864202 9.609516 4.456248 10.772042 4.237735 2.188072 5.068666 1.106113 8.976433 8.157403 7.283717 7.677487 6.944238 7.075947 6.110652 5.151631 9.797855 9.793747 10.761649 10.896813 11.724234 3.826137 5.102008 2.507688 2.548033 4.653893 5.739776 5.826762 1.787321 1.791789 0.000000 1.2273674 0.2758681 0.2637765 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= 193 193 193 193 193 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 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= 9316 NPrTT= 46137 LenC2= 8547 LenP2D= 27798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.59D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -671.167651000618 -671.168284443058 -0.000633442441 -671.413192359785 -0.244907916727 -671.361395243203 0.051797116582 -671.506086829718 -0.144691586515 -671.529053708832 -0.022966879113 -671.529471311956 -0.000417603124 -671.529544755579 -0.000073443623 -671.529555891409 -0.000011135830 -671.529416816849 0.000139074561 -671.529416622728 0.000000194121 -671.529417197324 -0.000000574597 -671.529417230107 -0.000000032783 -671.529417257086 -0.000000026979 -671.529417259324 -0.000000002237 -671.529417259353 -0.000000000029 -671.529417259364 -0.000000000011 -671.529417259 17 6.682456018436e+02 -3.744414666556e+03 1.314039005270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 939524096 MDV= 753017400 LenX= 753017400 LenY= 752978543 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.03750526e-01 -1.30628693e+00 -4.30472706e-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 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 1 1 1 1 -0.012071805 0.050929133 0.033877151 -0.000237396 -0.017360191 0.005914636 -0.004013889 0.006481974 -0.010948764 0.002506319 -0.001625764 0.012475933 0.003169152 0.011173516 -0.007953656 0.001812115 0.010941874 -0.007662058 -0.002517370 -0.004554104 0.010275548 -0.002904432 -0.009431815 -0.000516781 -0.003129393 0.007844926 -0.010176213 0.010020966 -0.040074566 -0.026078065 0.003293529 0.002195532 -0.000301257 0.004333430 -0.000281390 -0.015142296 0.004384581 0.009145077 -0.001852416 0.003117496 -0.000999011 0.006823800 -0.003018271 0.001931517 -0.002985103 -0.003833225 -0.002012372 -0.001927255 -0.001238286 -0.004779591 0.000275730 -0.000957610 -0.001952282 0.004174211 -0.000216141 0.001470854 0.002544674 0.001469938 -0.003373923 -0.007360100 -0.000249126 -0.003043965 -0.000747590 0.001062059 -0.000385964 0.002687038 0.009852906 0.008825593 0.002242180 -0.002240469 -0.002873377 0.003179305 -0.002438603 0.002214637 0.002675293 -0.001797480 0.000888375 -0.003525914 0.000449350 0.001165250 0.006236518 0.006422942 -0.003195984 0.000509944 0.003709879 0.002973762 0.002054444 -0.012210603 -0.004013639 0.007447291 0.001691818 -0.001275209 -0.000281201 0.003791376 -0.011072496 -0.004097959 -0.005925699 0.001627474 0.002250208 0.003348682 0.001902092 -0.000343759 -0.000342843 -0.007168713 -0.001949331 -0.001649305 -0.006769387 -0.002378769 0.003193844 0.002826715 -0.000790896 -0.006638434 0.001705441 0.001375480 0.050929133 0.009042591 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -671.542439542281 -671.542455075188 -0.000015532907 -671.542454898794 0.000000176395 -671.542455109426 -0.000000210632 -671.542455114821 -0.000000005395 -671.542455115785 -0.000000000964 -671.542455115871 -0.000000000086 -671.542455115870 0.000000000000 -671.542455116 8 6.681227875795e+02 -3.744723318006e+03 1.314194146969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 939524096 MDV= 753017400 LenX= 753017400 LenY= 752978543 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.713118 -14.010483 -14.009783 -13.989539 -10.002652 -9.932646 -9.929806 -9.923301 -9.920283 -9.917902 -9.917403 -9.916839 -9.887723 -9.884140 -9.882595 -0.939355 -0.858895 -0.837934 -0.818870 -0.695899 -0.691267 -0.687055 -0.663986 -0.627034 -0.585727 -0.575637 -0.565481 -0.540502 -0.513167 -0.479418 -0.465766 -0.433105 -0.426126 -0.417556 -0.411722 -0.407929 -0.395708 -0.395000 -0.374413 -0.367360 -0.366579 -0.352991 -0.345442 -0.339068 -0.332529 -0.329676 -0.327630 -0.319451 -0.313997 -0.309345 -0.303133 -0.300818 -0.296454 -0.293400 -0.288516 -0.208930 -0.182451 -0.181487 -0.166009 -0.003925 0.073020 0.077788 0.081912 0.086472 0.094929 0.095807 0.103177 0.107168 0.117796 0.122676 0.124005 0.133355 0.139011 0.140733 0.145851 0.155757 0.157859 0.158919 0.161941 0.167721 0.171932 0.176602 0.179593 0.181503 0.182264 0.190908 0.191264 0.198553 0.203317 0.206908 0.208347 0.218040 0.219457 0.228274 0.232729 0.240414 0.245377 0.268364 0.274170 0.279999 0.286498 0.289616 0.298086 0.303339 0.311782 0.323183 0.334146 0.338357 0.345417 0.352538 0.356228 0.365012 0.367873 0.376466 0.379613 0.401571 0.406893 0.424466 0.428903 0.440863 0.447327 0.468386 0.479701 0.486488 0.494174 0.503143 0.520918 0.535359 0.550189 0.568658 0.612493 0.645330 0.683851 0.696542 0.723602 0.736293 0.745113 0.814685 0.828745 0.844627 0.863758 0.872713 0.875673 0.885435 0.901725 0.918191 0.925153 0.941153 0.953454 0.959591 0.980007 0.990246 1.005339 1.031534 1.047196 1.055450 1.069368 1.080707 1.086788 1.090170 1.100617 1.113780 1.128771 1.135120 1.146892 1.155645 1.167810 1.183546 1.194425 1.212377 1.242429 1.248494 1.288223 1.289939 1.341971 1.416310 1.454417 1.519311 1.520659 1.548809 1.704267 22.417812 22.493358 22.520559 22.550010 22.565008 22.579053 22.621887 22.630861 22.645324 22.657156 22.677115 31.517046 31.536556 31.546798 41.579674 29.117773 22.046784 22.047385 22.049429 15.959015 15.959039 15.957434 15.957677 15.959127 15.957571 15.958796 15.957489 15.957127 15.957006 15.957376 2.295372 1.834188 2.009368 1.902758 1.470186 1.418177 1.483545 1.526103 1.584060 1.458757 1.408181 1.558838 1.472222 1.398513 1.274908 1.266530 1.143429 1.171911 1.311834 1.144252 1.168857 1.126502 1.103156 1.026110 1.281125 1.276303 1.218040 1.436715 1.530196 1.202771 1.283518 1.205422 1.330705 1.200366 1.182815 1.187896 1.464569 1.479932 1.196372 1.359182 2.180367 1.874579 2.163372 1.650367 2.185199 1.135072 1.503100 1.113615 1.160887 1.168854 1.069429 1.303854 1.260680 1.546496 1.404562 1.239153 1.125350 1.158320 1.298521 1.285455 1.261723 1.120085 1.160218 1.361720 0.927201 1.147376 1.058050 1.207186 1.316060 1.180618 1.259924 1.322813 1.408743 1.245171 1.251186 1.357123 1.372680 1.290594 1.621312 1.332177 1.405544 1.418261 1.785916 1.356010 1.531362 1.509839 1.426261 1.839021 1.699386 1.644869 1.430690 1.567388 1.676371 2.074027 1.838342 2.071740 1.759414 2.313450 1.950363 2.277686 2.509318 2.450160 2.044687 1.768693 2.320500 2.396274 2.628416 2.444201 2.017552 2.095289 2.026634 3.060155 1.876700 1.888891 2.084548 1.775298 2.274819 2.136139 2.214370 2.365940 2.370621 2.446200 2.604406 2.651330 2.671536 2.934909 2.511027 2.828277 2.816661 2.905053 2.855875 2.954159 2.856078 2.894972 2.980288 2.929157 2.984561 2.862482 2.629355 2.648397 2.687600 2.621597 2.632121 2.685604 2.636399 2.652047 2.622634 2.775084 2.672774 2.662339 2.641730 2.664192 2.782398 2.665587 2.758306 2.739793 2.886549 2.751633 2.815127 2.737531 2.989965 3.698265 3.635146 3.477603 3.863495 5.203605 57.394507 57.403280 57.407889 57.407747 57.410856 57.413386 57.377984 57.377472 57.382097 57.384566 57.389852 80.072128 80.072765 80.073774 105.844886 6.681227875795D+02 PT2912.100S Tue Oct 3 04:50:29 2017 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 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 H H H H -0.270858 -0.083833 -0.177299 -0.188732 -0.355182 -0.369548 -0.372435 -0.377278 -0.297668 0.292403 -0.711945 -0.339325 -0.341744 -0.683491 -0.671471 0.208020 0.189960 0.191579 0.207579 0.242987 0.220612 0.227952 0.190332 0.185122 0.202255 0.235708 0.217953 0.215505 0.209133 0.196444 0.201094 0.266446 0.222005 0.246850 0.216540 0.205077 0.232964 0.216289 0.00000 -9.93265 -9.92981 -9.92330 -9.92028 -9.91790 -9.91740 -9.91684 -9.88772 -9.88414 -9.88259 -0.93936 -0.85889 -0.83793 -0.81887 -0.69590 -0.69127 -0.68706 -0.66399 -0.62703 -0.58573 -0.57564 -0.56548 -0.54050 -0.51317 -0.47942 -0.46577 -0.43310 -0.42613 -0.41756 -0.41172 -0.40793 -0.39571 -0.39500 -0.37441 -0.36736 -0.36658 -0.35299 -0.34544 -0.33907 -0.33253 -0.32968 -0.32763 -0.31945 -0.31400 -0.30935 -0.30313 -0.30082 -0.29645 -0.29340 -0.28852 -0.20893 -0.18245 -0.18149 -0.16601 -0.00393 0.07302 0.07779 0.08191 0.08647 0.09493 0.09581 0.10318 0.10717 0.11780 0.12268 0.12400 0.13336 0.13901 0.14073 0.14585 0.15576 0.15786 0.15892 0.16194 0.16772 0.17193 0.17660 0.17959 0.18150 0.18226 0.19091 0.19126 0.19855 0.20332 0.20691 0.20835 0.21804 0.21946 0.22827 0.23273 0.24041 0.24538 0.26836 0.27417 0.28000 0.28650 0.28962 0.29809 0.30334 0.31178 0.32318 0.33415 0.33836 0.34542 0.35254 0.35623 0.36501 0.36787 0.37647 0.37961 0.40157 0.40689 0.42447 0.42890 0.44086 0.44733 0.46839 0.47970 0.48649 0.49417 0.50314 0.52092 0.53536 0.55019 0.56866 0.61249 0.64533 0.68385 0.69654 0.72360 0.73629 0.74511 0.81469 0.82874 0.84463 0.86376 0.87271 0.87567 0.88543 0.90172 0.91819 0.92515 0.94115 0.95345 0.95959 0.98001 0.99025 1.00534 1.03153 1.04720 1.05545 1.06937 1.08071 1.08679 1.09017 1.10062 1.11378 1.12877 1.13512 1.14689 1.15564 1.16781 1.18355 1.19442 1.21238 1.24243 1.24849 1.28822 1.28994 1.34197 1.41631 1.45442 1.51931 1.52066 1.54881 1.70427 22.41781 22.49336 22.52056 22.55001 22.56501 22.57905 22.62189 22.63086 22.64532 22.65716 22.67712 31.51705 31.53656 31.54680 41.57967 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 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6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13250 0.85922 0.96905 0.86181 1.27371 1.06462 1.04510 0.43508 0.30131 0.35468 1.15943 0.83087 0.83349 0.75083 0.90355 1.11772 0.98169 0.06571 0.30353 0.12585 1.15919 0.83110 0.81779 0.69976 0.93856 1.15631 0.98198 0.07730 0.36018 0.13205 1.15920 0.83112 0.81504 0.71385 0.94281 0.92922 1.19968 0.09241 0.06615 0.43250 1.17432 0.81417 0.73083 0.63078 0.90375 0.91539 0.81578 0.08808 0.16820 0.10237 1.17434 0.81416 0.73239 0.61799 0.84542 0.87576 0.90842 0.06240 0.14598 0.18065 1.17430 0.81419 0.73247 0.63622 0.83203 0.88530 0.92443 0.04588 0.13894 0.19133 1.17431 0.81416 0.73139 0.65268 0.91230 0.92770 0.79847 0.12013 0.19666 0.09809 1.17436 0.81425 0.73432 0.60446 0.80923 0.87349 0.93833 0.03127 0.13950 0.17324 1.17448 0.81432 0.78796 0.16653 0.84850 0.83865 0.80409 0.09748 0.07209 0.13769 1.17424 0.81435 0.72543 0.68621 0.88337 0.90645 0.91871 0.17011 0.19831 0.22520 1.17434 0.81424 0.73371 0.63347 0.95893 0.76278 0.90464 0.18563 0.07133 0.12407 1.17431 0.81427 0.73217 0.62568 0.76773 0.96509 0.90207 0.05413 0.19600 0.09923 1.17425 0.81437 0.72648 0.67868 0.92460 0.90751 0.87330 0.22959 0.19639 0.13683 1.17427 0.81437 0.72755 0.67148 0.91183 0.91826 0.87159 0.20712 0.22534 0.13729 0.51651 0.27231 0.50926 0.31170 0.50914 0.31108 0.51489 0.27465 0.50981 0.24568 0.51128 0.27193 0.51112 0.25595 0.51527 0.25170 0.51128 0.31332 0.51658 0.27932 0.50831 0.26188 0.51282 0.27071 0.50952 0.27706 0.51588 0.27598 0.51868 0.24517 0.51634 0.28765 0.50767 0.22473 0.51106 0.27241 0.50935 0.25862 0.50916 0.27835 0.51175 0.28446 0.50985 0.26399 0.50914 0.27699 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 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 H H H H -0.297087 -0.072678 -0.154218 -0.181980 -0.343682 -0.357519 -0.375097 -0.425888 -0.292448 0.258214 -0.702372 -0.363141 -0.330657 -0.661998 -0.659097 0.211182 0.179034 0.179781 0.210460 0.244509 0.216783 0.232938 0.233025 0.175397 0.204100 0.229808 0.216468 0.213421 0.208138 0.236147 0.196009 0.267599 0.216532 0.232021 0.212484 0.203788 0.226160 0.213864 0.00000 4.51905711e-01 -1.44766779e+00 -6.24769891e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1486 -3.6796 -1.5880 4.1690 -86.7243 -97.4032 -94.3517 4.7208 4.7265 -2.2369 6.1021 -4.5768 -1.5253 4.7208 4.7265 -2.2369 -17.8027 5.3994 -12.9337 4.3549 -11.0502 -4.6406 7.6729 1.7729 -11.6658 13.4155 -4521.0694 -786.2657 -601.2749 -67.7562 -42.2667 0.7222 -37.2026 -44.1615 -16.7260 -928.5234 -901.0160 -236.1529 -5.1297 3.7671 -0.8231 0 -671.5424551 4.301E-9 2.717E-5 4.5367837,-3.4027584,-1.1340253,3.5097903,3.514002,-1.6630856 C01 [X(C11H23N3O1)] 0.4519057 -1.4476678 -0.6247699 @ 0.000007951 -0.000021023 -0.000036545 -0.000023924 0.000019512 0.000021663 0.000128148 -0.000031326 0.000059997 -0.000045286 0.000048139 0.000018702 0.000044401 -0.000031338 -0.000000292 -0.000010676 -0.000013070 -0.000011601 -0.000075103 -0.000011268 -0.000020696 -0.000006697 -0.000017370 -0.000038103 -0.000019386 0.000022847 -0.000008966 -0.000088616 0.000063794 0.000058838 -0.000011567 -0.000025113 -0.000005738 0.000010899 0.000011488 -0.000061142 0.000085408 -0.000023645 -0.000018102 -0.000004097 -0.000023248 -0.000022264 -0.000004111 0.000001958 0.000047996 0.000010061 -0.000003017 -0.000008806 0.000000650 0.000022071 -0.000006754 -0.000001417 -0.000001666 -0.000012389 0.000008934 -0.000006033 0.000006618 0.000014800 0.000005164 -0.000018423 0.000019648 0.000006713 0.000006370 -0.000000864 -0.000005917 -0.000007134 0.000013519 0.000022548 0.000003283 0.000004725 -0.000000979 0.000002183 -0.000000559 -0.000005270 -0.000005112 0.000008643 0.000009077 -0.000003485 0.000002213 0.000009948 0.000010180 0.000012338 -0.000007171 -0.000011406 0.000016183 -0.000006818 -0.000002966 -0.000052158 -0.000007957 0.000027724 -0.000024010 0.000011270 0.000014039 -0.000009821 -0.000021676 -0.000002259 -0.000006029 -0.000000981 0.000013836 0.000013459 0.000011791 0.000016552 0.000001299 -0.000003491 0.000023063 -0.000004329 -0.000009134 -0.000013039 -0.000000976 0.000004349 -0.000012726 -0.000013653 0.000006844 -0.000003098 190.13719999999995 AuxInfo=1/0/N:11,14,15,9,12,13,5,6,7,8,10,2,4,3,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:11.3,15.1/rA:38O1NNNCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s3s4;s9;s4;s4;s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000127066 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H23N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13719999999995 0 1 AuxInfo=1/0/N:11,14,15,9,12,13,5,6,7,8,10,2,4,3,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:11.3,15.1/rA:38O1NNNCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s3s4;s9;s4;s4;s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22551.inp" -scrdir="/scratch/" chk=000127066-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 000127066 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 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 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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| 0.000395 0.000087 0.097095 0.025901 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.677991e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1090.8638908812 196 452 196 59 59 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 0 190.13719999999995 AuxInfo=1/0/N:11,14,15,9,12,13,5,6,7,8,10,2,4,3,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:11.3,15.1/rA:38O1NNNCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s3s4;s9;s4;s4;s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.054246 0.000000 2.343679 2.882466 0.000000 2.358257 5.090277 2.388408 0.000000 4.234396 1.486446 2.462517 4.751320 0.000000 4.810929 1.484332 2.471150 4.194186 2.442626 0.000000 2.787553 2.493756 1.478137 3.731829 1.539180 2.899028 0.000000 3.603307 2.478351 1.481200 2.988691 2.881096 1.538204 2.450248 0.000000 6.466578 1.485489 4.289676 6.395544 2.484004 2.458387 3.839188 3.812678 0.000000 1.274878 4.290738 1.409152 1.411475 3.719849 3.767905 2.473318 2.542179 5.687394 0.000000 7.226213 2.527509 5.281988 7.561061 3.086591 3.834855 4.448000 4.988030 1.539873 6.657406 0.000000 3.618896 5.089806 2.938134 1.485596 4.899935 3.993644 4.303698 3.234299 6.167517 2.530851 7.495059 0.000000 2.811028 6.518001 3.728341 1.483619 6.119841 5.635420 4.946278 4.332637 7.857815 2.473767 8.984498 2.518334 0.000000 4.079788 5.760581 3.743921 2.528862 5.279801 4.883075 4.823062 4.389950 6.691761 3.277515 7.949581 1.547451 3.237101 0.000000 4.005582 7.195634 4.613047 2.512126 7.069550 6.146877 5.925816 4.784462 8.526945 3.569005 9.715099 3.297519 1.542748 4.332786 0.000000 4.860205 2.120602 3.409726 5.719986 1.103869 3.394970 2.161877 3.865994 2.703722 4.571430 2.703404 5.957534 7.024883 6.251314 8.010753 0.000000 4.442507 2.161207 2.756451 4.716298 1.121186 2.752473 2.178359 3.324948 2.791525 3.858664 3.545463 4.601185 6.103056 4.690998 7.170629 1.800190 0.000000 5.022247 2.167387 2.761735 4.110880 2.759392 1.122498 3.339379 2.179197 2.777691 3.902719 4.259526 3.545329 5.578820 4.204486 6.195496 3.770626 2.594209 0.000000 5.718613 2.114488 3.426216 4.918507 3.393880 1.106521 3.888265 2.173780 2.655269 4.645953 4.023870 4.652361 6.294685 5.673736 6.575039 4.217056 3.761894 1.802575 0.000000 2.459674 3.453339 2.107367 3.891961 2.192197 3.887760 1.101622 3.393825 4.665203 2.564679 5.134780 4.548062 4.936372 4.776841 6.113575 2.536172 2.487305 4.137848 4.926086 0.000000 3.092775 2.780572 2.136407 4.288562 2.177419 3.327171 1.110690 2.739987 4.137068 2.988811 4.525574 5.064543 5.368246 5.759850 6.179025 2.462221 3.096828 4.038566 4.124568 1.787118 0.000000 3.869767 2.723379 2.123499 3.649983 3.261631 2.163456 2.699735 1.112210 4.072776 3.050757 5.033730 4.171089 4.808121 5.396123 5.079331 4.047467 3.985201 3.090808 2.473610 3.701053 2.515321 0.000000 3.884377 3.442310 2.130693 2.589243 3.889317 2.192468 3.406053 1.100522 4.638481 2.696345 5.931457 2.660151 3.834929 4.044200 4.048840 4.918959 4.155996 2.509730 2.532913 4.223245 3.733033 1.787957 0.000000 6.703117 2.163909 4.552082 6.475245 2.757376 2.811170 4.203891 4.233263 1.121910 5.878719 2.186960 6.034341 7.955927 6.336953 8.720687 3.055383 2.593836 2.665349 3.132316 4.881464 4.743791 4.736698 4.946619 0.000000 7.081016 2.096191 4.805517 6.753733 3.407675 2.575122 4.589532 3.997660 1.107375 6.195541 2.165917 6.452505 8.203651 7.133053 8.693923 3.725305 3.745262 2.966737 2.286797 5.521006 4.787781 4.166691 4.668637 1.787991 0.000000 7.239392 2.740708 5.389054 7.717803 3.399777 4.060394 4.502418 5.009330 2.181743 6.745341 1.104135 7.826402 9.085167 8.435458 9.721797 2.953012 4.129491 4.728499 4.143789 5.255626 4.306888 4.809252 5.987897 3.106012 2.542973 0.000000 7.019664 2.890799 5.298376 7.602615 2.884968 4.298109 4.258058 5.312617 2.210367 6.594702 1.104474 7.593029 8.994830 7.876335 9.873768 2.199820 3.233928 4.615912 4.723474 4.730973 4.410746 5.427614 6.312142 2.536641 3.103454 1.790264 0.000000 8.288344 3.468559 6.285116 8.502575 4.107563 4.616589 5.520162 5.900987 2.181788 7.671157 1.105357 8.316275 9.949523 8.728381 10.651682 3.738118 4.412212 4.926954 4.643545 6.190899 5.627672 5.974904 6.773759 2.538498 2.460890 1.793649 1.780188 0.000000 4.443645 5.892091 3.858374 2.107656 5.877751 4.642756 5.289045 3.869390 6.923361 3.395757 8.317460 1.106842 2.650245 2.190699 2.945497 6.955923 5.616210 4.206422 5.101924 5.596819 5.960394 4.714836 3.035311 6.803577 7.067068 8.621207 8.508370 9.095475 0.000000 3.972607 4.199291 2.579807 2.131244 4.217093 3.011913 3.898888 2.543813 5.181124 2.742113 6.571150 1.101274 3.432234 2.166238 4.074986 5.312080 3.930629 2.484843 3.636503 4.351448 4.677927 3.588812 2.038843 5.043466 5.404309 6.935558 6.755605 7.342497 1.775741 0.000000 3.472412 7.166096 4.421848 2.129885 6.678857 6.267235 5.607040 5.112563 8.428342 3.189724 9.591036 2.637110 1.108884 2.860196 2.186370 7.590806 6.488143 6.029219 6.966749 5.473671 6.168473 5.725725 4.591173 8.390989 8.812579 9.794183 9.544978 10.523469 2.672488 3.707565 0.000000 2.270289 6.722653 3.850146 2.092425 6.166307 6.044026 4.827165 4.670473 8.127257 2.465419 9.111212 3.384321 1.102545 3.942025 2.192460 6.953127 6.242097 6.107045 6.773447 4.659559 5.126898 4.992229 4.386287 8.295734 8.561295 9.141144 9.034936 10.130525 3.700350 4.209079 1.776227 0.000000 4.224784 6.729259 4.454661 2.808572 6.152316 5.878229 5.516078 5.214392 7.727900 3.672355 8.942238 2.208411 2.986074 1.104351 4.129115 7.078563 5.598340 5.270210 6.671342 5.324589 6.396568 6.139687 4.817548 7.398852 8.192251 9.392221 8.817973 9.754885 2.568028 3.098958 2.269840 3.633279 0.000000 3.722332 5.277052 3.380752 2.811270 4.570325 4.659033 4.181370 4.283929 6.183851 3.062535 7.317596 2.191218 3.693844 1.104342 4.982756 5.453670 3.892026 3.997485 5.587495 3.988512 5.197581 5.283526 4.220025 5.795757 6.773111 7.841415 7.120059 8.116795 3.106244 2.511820 3.440497 4.150348 1.788417 0.000000 5.143816 6.109620 4.508918 3.477020 5.764373 5.163398 5.561033 4.940160 6.843091 4.261565 8.168274 2.192431 4.192603 1.106177 5.100454 6.745622 5.055149 4.305954 5.850725 5.593168 6.539971 6.007633 4.533006 6.348084 7.210428 8.753069 8.143031 8.838849 2.521845 2.501598 3.748504 4.987604 1.787701 1.792077 0.000000 4.740745 7.251678 4.895648 2.794032 7.279987 6.044619 6.315410 4.836185 8.479463 4.054090 9.775773 3.074667 2.206494 4.181889 1.106143 8.292058 7.303733 5.982120 6.359658 6.609962 6.653567 5.242474 3.924824 8.606781 8.546258 9.844888 10.014629 10.643203 2.385178 3.784258 2.572513 3.119893 4.072413 5.003191 4.743816 0.000000 3.944477 6.871645 4.427781 2.791299 6.856599 5.878575 5.668649 4.429590 8.241304 3.534857 9.362002 3.772437 2.188665 5.003787 1.104106 7.752432 7.127240 6.123272 6.220925 5.973648 5.735353 4.493459 3.755269 8.572930 8.354903 9.252037 9.579123 10.314288 3.538840 4.328773 3.103952 2.530013 4.965408 5.532817 5.798553 1.789172 0.000000 4.669960 8.261057 5.608814 3.463835 8.067745 7.244418 6.856837 5.864202 9.609516 4.456247 10.772042 4.237735 2.188072 5.068665 1.106113 8.976432 8.157403 7.283716 7.677487 6.944237 7.075947 6.110651 5.151631 9.797855 9.793746 10.761649 10.896813 11.724234 3.826137 5.102007 2.507687 2.548033 4.653893 5.739777 5.826762 1.787321 1.791788 0.000000 C11H23N3O 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 0 190.13719999999995 AuxInfo=1/0/N:11,14,15,9,12,13,5,6,7,8,10,2,4,3,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:11.3,15.1/rA:38O1NNNCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s3s4;s9;s4;s4;s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2273672 0.2758681 0.2637765 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= 9316 NPrTT= 46137 LenC2= 8547 LenP2D= 27798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.59D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -671.182098181302 -671.148757180685 0.033341000617 -671.399184019031 -0.250426838346 -671.381672193702 0.017511825329 -671.506945254333 -0.125273060630 -671.541969063745 -0.035023809413 -671.542433889520 -0.000464825774 -671.542536890209 -0.000103000689 -671.542547271110 -0.000010380901 -671.542397958506 0.000149312604 -671.542397752296 0.000000206210 -671.542398305571 -0.000000553275 -671.542398461450 -0.000000155879 -671.542398523739 -0.000000062289 -671.542398525739 -0.000000002000 -671.542398525821 -0.000000000082 -671.542398525833 -0.000000000011 -671.542398526 17 6.681230575898e+02 -3.744723760312e+03 1.314194413315e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329617. IVT= 136558 IEndB= 136558 NGot= 939524096 MDV= 753017068 LenX= 753017068 LenY= 752978211 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= 19306 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190204091. 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= 19306 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= 8.08D-15 1.00D-09 XBig12= 1.62D+02 5.91D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 5.46D+01 1.78D+00. 114 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 1.10D-01 4.19D-02. 114 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 2.82D-05 3.50D-04. 48 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 1.47D-09 2.25D-06. 3 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 4.25D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 507 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.964 1.476 132.647 -1.625 -3.703 119.869 245.848 -0.215 239.551 2.590 -17.180 197.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2388.600S Tue Oct 3 05:00:38 2017 -18.71310 -14.01045 -14.00978 -13.98952 -10.00264 -9.93265 -9.92981 -9.92330 -9.92027 -9.91790 -9.91740 -9.91684 -9.88773 -9.88414 -9.88260 -0.93934 -0.85889 -0.83793 -0.81886 -0.69590 -0.69127 -0.68705 -0.66399 -0.62703 -0.58572 -0.57564 -0.56548 -0.54050 -0.51317 -0.47941 -0.46576 -0.43310 -0.42612 -0.41755 -0.41172 -0.40793 -0.39571 -0.39500 -0.37442 -0.36736 -0.36658 -0.35299 -0.34544 -0.33907 -0.33253 -0.32968 -0.32763 -0.31945 -0.31400 -0.30935 -0.30313 -0.30081 -0.29645 -0.29340 -0.28851 -0.20892 -0.18244 -0.18148 -0.16600 -0.00391 0.07302 0.07779 0.08190 0.08646 0.09493 0.09581 0.10317 0.10717 0.11779 0.12268 0.12400 0.13335 0.13901 0.14073 0.14585 0.15577 0.15786 0.15892 0.16194 0.16772 0.17194 0.17660 0.17959 0.18151 0.18227 0.19090 0.19126 0.19856 0.20331 0.20691 0.20835 0.21803 0.21945 0.22827 0.23273 0.24041 0.24539 0.26837 0.27416 0.28000 0.28650 0.28963 0.29809 0.30335 0.31178 0.32319 0.33415 0.33839 0.34541 0.35254 0.35623 0.36499 0.36788 0.37645 0.37962 0.40159 0.40690 0.42443 0.42891 0.44086 0.44734 0.46838 0.47971 0.48649 0.49416 0.50315 0.52095 0.53536 0.55024 0.56865 0.61249 0.64536 0.68385 0.69655 0.72359 0.73635 0.74515 0.81471 0.82878 0.84466 0.86374 0.87274 0.87568 0.88543 0.90174 0.91818 0.92516 0.94117 0.95346 0.95959 0.98000 0.99025 1.00535 1.03155 1.04721 1.05546 1.06938 1.08071 1.08679 1.09017 1.10062 1.11377 1.12878 1.13512 1.14690 1.15565 1.16781 1.18356 1.19442 1.21237 1.24243 1.24848 1.28823 1.28994 1.34197 1.41633 1.45445 1.51930 1.52065 1.54883 1.70432 22.41782 22.49336 22.52056 22.55001 22.56501 22.57906 22.62189 22.63086 22.64533 22.65715 22.67712 31.51706 31.53657 31.54682 41.57968 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 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 H H H H -0.297136 -0.072526 -0.154057 -0.181883 -0.344020 -0.357526 -0.374907 -0.426194 -0.292383 0.258247 -0.702403 -0.363165 -0.330649 -0.662145 -0.659165 0.211225 0.179069 0.179801 0.210484 0.244500 0.216721 0.232997 0.233088 0.175382 0.204085 0.229812 0.216466 0.213420 0.208161 0.236131 0.195997 0.267589 0.216579 0.232058 0.212517 0.203787 0.226171 0.213874 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N N C C C C C C C C C C C -0.297136 -0.072526 -0.154057 -0.181883 0.046274 0.032760 0.086313 0.039892 0.087084 0.258247 -0.042705 0.081127 0.132937 -0.000992 -0.015333 0.00000 -4.18631674e-01 1.56690008e+00 -2.45982926e-01 1.82963675e+02 1.47561979e+00 1.32646799e+02 -1.62527403e+00 -3.70289282e+00 1.19868985e+02 -18.1884 -8.3790 -3.1994 0.0003 0.0004 0.0005 29.5941 46.5982 53.4875 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 28.5965 46.5356 53.3417 59.4860 62.3065 86.6300 123.5996 134.0970 169.3861 202.7437 216.1546 233.7031 241.0117 287.5325 290.0422 299.6362 312.8669 332.3893 374.9457 401.2794 432.7758 465.8455 480.5443 518.6081 541.3767 611.1990 698.3505 725.5882 727.8554 774.3797 782.1422 798.8674 838.4629 842.5875 931.2204 932.6534 943.0323 971.9855 1019.6763 1033.0036 1051.0254 1066.7086 1072.3636 1078.1733 1079.8880 1091.3492 1099.4535 1119.4007 1143.8797 1156.0006 1182.2648 1191.7737 1199.7076 1215.1121 1242.3231 1256.4046 1278.6468 1290.0038 1296.8608 1324.6332 1333.5414 1338.3052 1341.3071 1358.2423 1359.8540 1367.0192 1383.7587 1384.3163 1384.8991 1389.6313 1407.0268 1449.4702 1458.6968 1464.7823 1465.4218 1468.5282 1469.1941 1469.8225 1474.9479 1477.3012 1479.2057 1483.3771 1490.1344 1491.3820 1567.4316 2825.9484 2838.0466 2852.4702 2944.0992 2960.0208 2976.4652 2978.7316 2983.7755 2987.8802 3004.5342 3009.6038 3024.9409 3052.6760 3061.2937 3073.2204 3080.5390 3081.3290 3081.4950 3091.0268 3092.0410 3092.3804 3094.1897 3101.2333 3.1694 2.3814 2.6724 2.2548 3.7668 4.3250 2.4733 2.4344 2.0885 1.1170 1.4351 1.7350 1.7444 2.4318 2.7417 2.4275 2.3707 2.6411 2.7924 1.9156 2.9722 2.7510 3.1826 3.2884 3.0808 2.7795 3.4171 4.6457 4.0430 1.2341 1.2294 1.1413 1.5565 2.5305 2.0219 2.1758 2.0262 2.4192 2.3371 2.1582 1.7632 2.1676 2.0807 2.1673 2.1075 2.0078 1.7838 2.1315 2.4572 2.8199 1.8374 1.2210 2.6221 3.0581 1.5628 1.4173 1.2788 1.2462 1.3579 1.2741 1.3664 1.2896 1.2455 1.3766 1.4890 1.5123 1.2156 1.2651 1.2220 1.3999 2.3645 1.0829 1.0894 1.0755 1.0698 1.0458 1.0505 1.0548 1.0659 1.0503 1.0986 1.0981 1.1039 1.0707 7.9079 1.0704 1.0717 1.0695 1.0707 1.0690 1.0562 1.0456 1.0372 1.0356 1.0666 1.0875 1.0882 1.0884 1.0971 1.0975 1.0956 1.0982 1.0974 1.0926 1.1003 1.1003 1.0923 1.0991 0.0015 0.0030 0.0045 0.0047 0.0086 0.0191 0.0223 0.0258 0.0353 0.0271 0.0395 0.0558 0.0597 0.1185 0.1359 0.1284 0.1367 0.1719 0.2313 0.1817 0.3280 0.3517 0.4330 0.5211 0.5320 0.6118 0.9819 1.4410 1.2619 0.4360 0.4431 0.4291 0.6447 1.0585 1.0330 1.1151 1.0617 1.3466 1.4317 1.3569 1.1476 1.4532 1.4098 1.4844 1.4480 1.4090 1.2704 1.5736 1.8943 2.2202 1.5131 1.0218 2.2235 2.6603 1.4211 1.3181 1.2318 1.2219 1.3455 1.3171 1.4317 1.3609 1.3203 1.4962 1.6223 1.6651 1.3714 1.4284 1.3809 1.5927 2.7580 1.3405 1.3657 1.3596 1.3536 1.3288 1.3360 1.3426 1.3663 1.3505 1.4163 1.4236 1.4442 1.4032 11.4469 5.0366 5.0859 5.1272 5.4680 5.5183 5.5129 5.4659 5.4405 5.4470 5.6728 5.8038 5.8667 5.9756 6.0576 6.1070 6.1256 6.1434 6.1394 6.1508 6.1978 6.1992 6.1612 6.2282 0.1131 0.2304 0.0661 0.2452 1.4324 2.7857 3.9345 0.5014 3.9157 0.6861 1.0502 6.5305 1.5896 0.5864 1.3516 4.2236 0.6571 13.6757 9.2776 3.9143 0.2202 0.0984 6.8838 4.4005 5.6527 7.7191 0.0217 16.3469 0.4158 12.1477 10.1988 3.5693 0.9763 0.9229 5.2236 4.3962 3.4879 48.2234 12.0376 37.6160 3.6931 18.3924 1.2005 4.5326 39.5306 8.8886 15.2892 53.2102 32.2962 38.0362 43.3402 16.8927 37.6744 1.0509 207.2571 24.3907 35.4209 12.1788 24.9582 15.5082 3.8051 15.1057 2.1382 28.6256 9.3478 10.0447 1.6634 14.3270 40.0910 25.7365 300.6974 4.9265 14.5849 8.9517 5.1482 13.3262 9.6774 1.8133 7.4514 1.6134 16.5100 27.2896 57.3681 8.2252 259.0803 53.1377 64.2137 184.2860 51.3423 63.7957 34.0919 35.8309 38.8106 27.7234 38.0170 19.2647 55.7306 44.8855 15.9563 4.1477 49.9028 25.0907 56.9704 10.2868 25.5274 41.0967 41.1667 36.7715 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 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