Gaussian 09 GINC-KIMIK2022 CBGUSER 000237768 EM64L-G09RevD.01 9-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 263.11190319999986 0 1 AuxInfo=1/0/N:16,17,19,15,13,18,12,10,9,11,14,1,7,8,6,3,5,2,4/E:(1,2)/CRV:6.3,14.1/rA:36FOOOOOOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s5s9;s3s4s9;s6s10;s3s12;s2s4;s7s13;s14;s14;s5s8;s1s18;s9;s10;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;s6;s7;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15252.inp" -scrdir="/scratch/" chk=000237768.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 000237768 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 19 16 16 16 16 16 16 16 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 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 19 9 14 11 13 11 14 10 18 12 33 15 34 18 10 11 20 12 21 22 13 23 15 24 16 17 25 26 27 28 29 30 31 32 19 35 36 1.3652 1.4398 1.4645 1.4392 1.4397 1.418 1.4583 1.4637 1.3827 1.4286 0.993 1.4258 0.9935 1.2043 1.5353 1.5564 1.1165 1.5413 1.1169 1.1045 1.5445 1.1157 1.5396 1.1135 1.5124 1.5099 1.1087 1.1032 1.0974 1.1033 1.0966 1.1002 1.0995 1.0971 1.5095 1.1104 1.1128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 11 10 12 15 2 2 2 10 10 11 5 5 5 9 9 12 3 3 3 4 4 9 6 6 6 10 10 13 3 3 3 12 12 15 2 2 2 4 4 16 7 7 7 13 13 25 14 14 14 27 27 28 14 14 14 30 30 31 5 5 8 1 1 1 18 18 35 2 3 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 14 13 14 18 33 34 10 11 20 11 20 20 9 12 21 12 21 21 4 9 22 9 22 22 10 13 23 13 23 23 12 15 24 15 24 24 4 16 17 16 17 17 13 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 8 19 19 18 35 36 35 36 36 110.5364 116.8223 110.1307 117.5061 111.3254 109.7692 106.8317 104.8961 105.6684 117.5458 109.8419 111.1782 102.5084 109.6903 108.5364 113.4473 110.5288 111.6538 103.8344 115.7624 107.8832 103.9351 106.6656 117.3988 111.6944 105.0652 108.8509 109.912 109.664 111.5944 107.5754 103.8691 110.0515 113.4204 110.7863 110.8427 103.3325 109.7439 107.9196 110.6866 107.2518 116.9932 109.2344 104.1435 110.1098 110.9854 112.472 109.5722 111.7762 110.6346 111.4296 106.373 107.977 108.4489 111.121 110.8938 111.7507 107.18 107.3179 108.3843 122.126 107.5834 130.2906 107.608 108.284 108.2414 112.3416 110.8358 109.399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 14 14 14 9 9 9 13 13 13 11 11 11 14 14 14 11 11 11 18 18 18 10 10 33 33 33 34 34 34 2 2 2 11 11 11 20 20 20 2 2 2 10 10 10 20 20 20 5 5 5 9 9 9 21 21 21 6 6 6 10 10 10 23 23 23 3 3 3 12 12 12 24 24 24 2 2 2 4 4 4 17 17 17 2 2 2 4 4 4 16 16 16 5 5 5 8 8 8 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 9 9 9 14 14 14 11 11 11 13 13 13 11 11 11 14 14 14 10 10 10 18 18 12 12 12 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 10 11 20 4 16 17 4 9 22 12 15 24 3 9 22 2 16 17 9 12 21 8 19 10 13 23 13 25 26 5 12 21 5 12 21 5 12 21 3 4 22 3 4 22 3 4 22 6 13 23 6 13 23 6 13 23 3 15 24 3 15 24 3 15 24 7 25 26 7 25 26 7 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 35 36 1 35 36 -123.0487 2.4321 120.0048 -17.3477 100.737 -130.7359 -152.5034 -39.285 94.554 62.2353 -177.2564 -58.5545 95.7189 -25.768 -150.4627 27.2684 -90.1566 141.1405 158.4684 -80.7156 41.5164 -2.4215 177.5684 51.4422 170.5642 -69.7902 58.7266 177.3521 -65.2505 -149.0953 92.7138 -33.5776 93.4724 -24.7185 -151.0099 -34.9451 -153.136 80.5725 -99.2441 13.9162 131.3953 19.2249 132.3852 -110.1357 147.0048 -99.8348 17.6442 49.2316 -66.9761 169.9912 163.1822 46.9744 -76.0583 -71.1238 172.6684 49.6357 174.8412 60.5598 -64.8324 -64.8503 -179.1318 55.4761 57.0399 -57.2415 177.3663 161.8799 47.6113 -75.5457 -81.639 164.0924 40.9354 43.7229 -70.5457 166.2973 159.3495 -82.3046 38.4302 -87.2336 31.1123 151.8471 36.0037 154.3496 -84.9156 40.3684 159.4722 -79.4789 -70.3758 48.7281 169.7769 164.6433 -76.2529 44.796 164.8706 45.7732 -76.9539 -15.1406 -134.238 103.0349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 216 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= 11026 NPrTT= 56395 LenC2= 9909 LenP2D= 32180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.79D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00258 0.00532 0.00580 0.00628 0.00718 0.00897 0.01046 0.01275 0.01490 0.01688 0.02812 0.03386 0.03573 0.03960 0.04213 0.04461 0.04555 0.04762 0.04866 0.05329 0.05509 0.05768 0.05813 0.05834 0.05852 0.05889 0.05911 0.05926 0.06344 0.06840 0.07473 0.07632 0.07887 0.08370 0.08554 0.08807 0.09506 0.09629 0.11539 0.11923 0.12330 0.13510 0.14260 0.14671 0.15550 0.15848 0.15984 0.15992 0.16009 0.16026 0.16086 0.16264 0.16598 0.17548 0.18490 0.18582 0.19684 0.20597 0.21036 0.22613 0.23732 0.24324 0.25043 0.25156 0.25388 0.27238 0.28354 0.28660 0.30710 0.31381 0.31502 0.31842 0.31919 0.32021 0.32238 0.32282 0.32534 0.32694 0.32782 0.33245 0.33354 0.33380 0.33664 0.33735 0.33980 0.34021 0.34064 0.34818 0.36991 0.37559 0.37969 0.38550 0.40970 0.42439 0.43688 0.45951 0.48717 0.49159 0.49686 0.52174 0.99012 RFO step: Lambda=-3.28811369D-07. 1 2 3 0.00120934 0.00000155 0.00000000 0.00000144 0.00000037 0.00000037 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.71728 2.78374 2.83673 2.78425 2.79935 2.71501 2.84219 2.84577 2.63471 2.76880 1.88062 2.76099 1.88576 2.35763 2.90172 2.93700 2.09554 2.91175 2.09036 2.08786 2.92004 2.09861 2.90708 2.09911 2.88559 2.88622 2.08221 2.10045 2.08508 2.08052 2.08621 2.08361 2.08528 2.08452 2.87864 2.08844 2.08823 1.87848 1.96508 1.88712 2.03404 1.94049 1.86193 1.88178 1.79618 1.93675 2.03052 1.90677 1.90904 1.82500 1.93743 1.88052 1.95455 1.92265 1.93918 1.89309 1.96559 1.92054 1.79383 1.88519 1.99729 1.97488 1.88753 1.92467 1.93278 1.85813 1.88409 1.86780 1.87625 1.93444 1.96675 1.91840 1.89999 1.82736 1.88904 1.92581 1.93430 1.86743 2.01128 1.93486 1.85780 1.95246 1.90516 1.91548 1.89641 1.91804 1.91572 1.91857 1.89960 1.89816 1.91354 1.92764 1.91698 1.92237 1.89589 1.90161 1.89885 2.17557 1.89294 2.21465 1.91886 1.89843 1.90029 1.91804 1.91285 1.91521 -2.63432 -0.47895 1.56135 0.14187 2.20586 -1.86188 -2.90342 -0.93008 1.32099 1.15585 -3.01035 -0.93582 1.50818 -0.57646 -2.69388 0.28831 -1.74467 2.33257 2.66882 -1.50355 0.62338 0.08506 -3.04948 0.52716 2.67491 -1.55177 0.90941 2.97930 -1.23488 -2.82700 1.35677 -0.81075 1.45077 -0.64865 -2.81617 -0.72059 -2.82001 1.29566 -1.38578 0.64770 2.68678 0.66732 2.70081 -1.54330 2.83752 -1.41219 0.62689 0.95998 -1.16253 3.07689 2.99258 0.87006 -1.17370 -1.13234 3.02833 0.98456 2.99593 0.93719 -1.18531 -1.11414 3.11030 0.98780 0.91360 -1.14514 3.01554 2.92850 0.88749 -1.18914 -1.30092 2.94126 0.86463 0.83198 -1.20902 2.99753 3.12542 -1.06922 1.03687 -1.16323 0.92532 3.03140 0.96036 3.04890 -1.12820 0.92149 3.01224 -1.17983 -1.05680 1.03395 3.12507 3.06710 -1.12533 0.96578 -3.10694 1.08719 -1.01881 0.04190 -2.04716 2.13003 -0.00002 -0.00004 0.00019 -0.00003 0.00003 -0.00001 -0.00022 0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00002 0.00009 0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00006 0.00001 -0.00005 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00008 -0.00001 0.00004 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00003 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00003 -0.00005 0.00003 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00017 -0.00030 0.00118 -0.00007 0.00024 0.00016 -0.00123 0.00021 0.00011 0.00005 0.00004 0.00009 0.00008 -0.00005 0.00006 0.00005 0.00005 0.00004 0.00002 0.00000 -0.00007 0.00001 -0.00010 0.00002 -0.00005 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00003 -0.00003 -0.00001 -0.00030 -0.00029 0.00042 -0.00005 -0.00013 0.00016 0.00006 0.00014 0.00036 -0.00024 -0.00021 -0.00004 0.00013 -0.00001 0.00000 0.00013 -0.00021 -0.00004 -0.00010 0.00006 0.00018 -0.00016 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00006 0.00000 0.00009 -0.00028 0.00009 -0.00006 0.00015 0.00004 0.00005 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-0.00006 -0.00010 -0.00007 -0.00050 -0.00045 -0.00046 0.00065 0.00071 0.00063 0.00030 0.00048 0.00029 -0.00032 -0.00037 -0.00042 0.00055 0.00033 0.00054 -0.00061 -0.00066 -0.00068 0.00000 -0.00017 0.00005 0.00122 0.00117 -0.00217 -0.00188 -0.00202 -0.00032 -0.00031 -0.00024 -0.00002 -0.00009 -0.00021 -0.00002 -0.00009 -0.00021 -0.00006 -0.00013 -0.00025 -0.00009 0.00013 0.00003 -0.00017 0.00006 -0.00005 -0.00011 0.00011 0.00001 0.00075 0.00036 0.00073 0.00055 0.00015 0.00052 0.00064 0.00025 0.00062 -0.00061 -0.00067 -0.00046 -0.00010 -0.00015 0.00006 -0.00055 -0.00060 -0.00039 -0.00011 -0.00005 -0.00021 0.00007 0.00012 -0.00003 -0.00013 -0.00007 -0.00023 -0.00049 -0.00062 -0.00059 -0.00035 -0.00047 -0.00044 -0.00033 -0.00046 -0.00043 -0.00020 -0.00018 -0.00018 -0.00030 -0.00028 -0.00028 -0.00030 -0.00028 -0.00029 0.00111 0.00102 0.00120 0.00106 0.00097 0.00115 0.00002 -0.00037 0.00143 -0.00018 0.00025 0.00014 -0.00148 0.00019 -0.00006 0.00001 0.00012 0.00003 0.00005 0.00005 0.00020 0.00006 0.00007 -0.00007 0.00003 0.00001 -0.00010 0.00003 -0.00016 0.00002 0.00004 -0.00012 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00005 -0.00004 0.00001 -0.00001 -0.00001 -0.00053 -0.00029 0.00045 -0.00009 0.00017 -0.00014 -0.00005 0.00016 0.00037 -0.00016 -0.00020 -0.00006 -0.00008 0.00021 -0.00009 -0.00001 -0.00013 0.00008 0.00002 0.00019 0.00012 -0.00013 -0.00002 -0.00020 0.00036 0.00010 -0.00005 -0.00009 -0.00028 -0.00007 -0.00007 0.00009 -0.00001 0.00001 -0.00001 -0.00001 0.00008 -0.00081 -0.00041 0.00047 0.00043 0.00024 -0.00019 0.00009 0.00002 0.00008 0.00003 -0.00002 0.00040 -0.00029 -0.00010 0.00008 -0.00004 -0.00005 -0.00007 -0.00001 0.00002 -0.00007 0.00011 0.00003 0.00006 -0.00007 0.00002 0.00003 0.00004 0.00003 -0.00002 -0.00009 0.00002 -0.00042 -0.00054 -0.00036 0.00083 0.00102 0.00047 -0.00010 -0.00014 -0.00015 0.00029 0.00032 0.00035 0.00061 0.00045 0.00075 -0.00079 -0.00010 -0.00101 0.00056 0.00061 0.00078 0.00053 0.00060 -0.00205 -0.00185 -0.00190 -0.00032 -0.00028 -0.00024 0.00038 0.00018 0.00017 0.00031 0.00011 0.00010 0.00069 0.00049 0.00048 0.00003 0.00006 -0.00014 -0.00001 0.00003 -0.00017 -0.00046 -0.00042 -0.00062 0.00046 0.00013 0.00043 0.00049 0.00017 0.00046 0.00038 0.00006 0.00035 -0.00086 -0.00094 -0.00092 -0.00040 -0.00047 -0.00046 -0.00083 -0.00090 -0.00089 0.00044 0.00039 0.00035 0.00041 0.00037 0.00033 0.00041 0.00036 0.00033 -0.00364 -0.00347 -0.00378 -0.00375 -0.00358 -0.00389 -0.00263 -0.00246 -0.00277 -0.00046 -0.00060 -0.00056 -0.00059 -0.00073 -0.00069 -0.00170 -0.00183 -0.00180 -0.00002 -0.00007 -0.00002 0.00005 0.00000 0.00005 2.71730 2.78338 2.83816 2.78407 2.79961 2.71516 2.84072 2.84596 2.63465 2.76881 1.88074 2.76102 1.88581 2.35768 2.90192 2.93705 2.09561 2.91168 2.09039 2.08787 2.91995 2.09863 2.90692 2.09913 2.88563 2.88610 2.08222 2.10046 2.08511 2.08053 2.08619 2.08362 2.08533 2.08447 2.87865 2.08843 2.08822 1.87796 1.96479 1.88757 2.03395 1.94066 1.86179 1.88174 1.79634 1.93712 2.03036 1.90657 1.90898 1.82493 1.93765 1.88043 1.95454 1.92253 1.93926 1.89310 1.96578 1.92066 1.79370 1.88518 1.99709 1.97524 1.88764 1.92462 1.93269 1.85785 1.88402 1.86773 1.87634 1.93443 1.96676 1.91840 1.89998 1.82744 1.88823 1.92541 1.93477 1.86787 2.01152 1.93467 1.85788 1.95249 1.90524 1.91552 1.89639 1.91845 1.91543 1.91847 1.89968 1.89812 1.91349 1.92757 1.91697 1.92239 1.89582 1.90172 1.89888 2.17563 1.89287 2.21466 1.91889 1.89847 1.90032 1.91803 1.91277 1.91523 -2.63474 -0.47950 1.56099 0.14270 2.20689 -1.86141 -2.90352 -0.93021 1.32084 1.15615 -3.01003 -0.93548 1.50879 -0.57601 -2.69312 0.28753 -1.74477 2.33156 2.66938 -1.50294 0.62416 0.08559 -3.04889 0.52511 2.67306 -1.55367 0.90910 2.97903 -1.23511 -2.82662 1.35694 -0.81058 1.45108 -0.64855 -2.81607 -0.71990 -2.81952 1.29614 -1.38575 0.64777 2.68665 0.66732 2.70083 -1.54347 2.83706 -1.41261 0.62627 0.96044 -1.16240 3.07731 2.99307 0.87023 -1.17324 -1.13196 3.02839 0.98491 2.99507 0.93626 -1.18624 -1.11454 3.10983 0.98734 0.91278 -1.14604 3.01466 2.92893 0.88789 -1.18878 -1.30051 2.94163 0.86496 0.83239 -1.20865 2.99786 3.12178 -1.07269 1.03309 -1.16698 0.92174 3.02752 0.95773 3.04644 -1.13096 0.92103 3.01164 -1.18039 -1.05739 1.03322 3.12438 3.06541 -1.12716 0.96399 -3.10696 1.08712 -1.01884 0.04196 -2.04715 2.13007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000027 0.006627 0.001209 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.538892e-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 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 19 9 14 11 13 11 14 10 18 12 33 15 34 18 10 11 20 12 21 22 13 23 15 24 16 17 25 26 27 28 29 30 31 32 19 35 36 1.4379 1.4731 1.5011 1.4734 1.4814 1.4367 1.504 1.5059 1.3942 1.4652 0.9952 1.4611 0.9979 1.2476 1.5355 1.5542 1.1089 1.5408 1.1062 1.1048 1.5452 1.1105 1.5384 1.1108 1.527 1.5273 1.1019 1.1115 1.1034 1.101 1.104 1.1026 1.1035 1.1031 1.5233 1.1052 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 9 11 11 10 12 15 2 2 2 10 10 11 5 5 5 9 9 12 3 3 3 4 4 9 6 6 6 10 10 13 3 3 3 12 12 15 2 2 2 4 4 16 7 7 7 13 13 25 14 14 14 27 27 28 14 14 14 30 30 31 5 5 8 1 1 1 18 18 35 2 3 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 14 13 14 18 33 34 10 11 20 11 20 20 9 12 21 12 21 21 4 9 22 9 22 22 10 13 23 13 23 23 12 15 24 15 24 24 4 16 17 16 17 17 13 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 8 19 19 18 35 36 35 36 36 107.6291 112.5908 108.1243 116.5421 111.182 106.681 107.8181 102.9135 110.9675 116.3402 109.25 109.3801 104.565 111.0068 107.7461 111.9873 110.1599 111.1067 108.466 112.6197 110.0386 102.7788 108.0137 114.4363 113.1525 108.1477 110.2755 110.7401 106.4629 107.9502 107.0171 107.5015 110.8352 112.6863 109.9163 108.8617 104.6998 108.2343 110.341 110.8273 106.9961 115.2381 110.8591 106.4438 111.868 109.1579 109.749 108.6565 109.8957 109.7627 109.926 108.8388 108.7567 109.6378 110.4455 109.835 110.1438 108.6265 108.9542 108.7962 124.6511 108.4575 126.89 109.9425 108.7719 108.8786 109.8958 109.5984 109.7333 -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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 14 14 14 9 9 9 13 13 13 11 11 11 14 14 14 11 11 11 18 18 18 10 10 33 33 33 34 34 34 2 2 2 11 11 11 20 20 20 2 2 2 10 10 10 20 20 20 5 5 5 9 9 9 21 21 21 6 6 6 10 10 10 23 23 23 3 3 3 12 12 12 24 24 24 2 2 2 4 4 4 17 17 17 2 2 2 4 4 4 16 16 16 5 5 5 8 8 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 14 14 14 18 18 18 18 18 9 9 9 14 14 14 11 11 11 13 13 13 11 11 11 14 14 14 10 10 10 18 18 12 12 12 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 10 11 20 4 16 17 4 9 22 12 15 24 3 9 22 2 16 17 9 12 21 8 19 10 13 23 13 25 26 5 12 21 5 12 21 5 12 21 3 4 22 3 4 22 3 4 22 6 13 23 6 13 23 6 13 23 3 15 24 3 15 24 3 15 24 7 25 26 7 25 26 7 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 35 36 1 35 -150.9354 -27.4419 89.4589 8.1284 126.3867 -106.6779 -166.3538 -53.2894 75.6873 66.2256 -172.4804 -53.6188 86.4125 -33.0286 -154.3478 16.5191 -99.9621 133.6464 152.9122 -86.1473 35.7168 4.8736 -174.7226 30.2041 153.2611 -88.91 52.1055 170.7015 -70.7531 -161.9752 77.7369 -46.4527 83.1228 -37.165 -161.3547 -41.2867 -161.5746 74.2357 -79.3993 37.1107 153.9414 38.2348 154.7447 -88.4246 162.5777 -80.9123 35.9183 55.0029 -66.6081 176.2926 171.462 49.851 -67.2483 -64.8784 173.5106 56.4113 171.6544 53.6971 -67.9134 -63.8355 178.2072 56.5967 52.3456 -65.6117 172.7778 167.7905 50.8497 -68.1326 -74.5374 168.5218 49.5394 47.6692 -69.2716 171.7461 179.0733 -61.2618 59.408 -66.6481 53.0168 173.6867 55.0244 174.6892 -64.6409 52.7974 172.5886 -67.5994 -60.5501 59.2412 179.0531 175.732 -64.4767 55.3352 -178.0145 62.2912 -58.3738 2.4008 -117.2935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.85958 0.94084 0.89173 1.18171 1.09038 1.19362 0.38029 0.36193 0.40430 1.13244 0.85922 0.97265 0.84050 1.23494 1.10057 1.08035 0.41226 0.38217 0.19651 1.17441 0.81391 0.74558 0.58212 0.92321 0.82307 0.82338 0.12030 0.11848 0.01903 1.17445 0.81385 0.74717 0.60937 0.77354 0.89104 0.89043 0.04802 0.06659 0.13878 1.17450 0.81392 0.76350 0.54173 0.79914 0.72489 0.98348 0.08005 0.02809 0.22152 1.17440 0.81400 0.74330 0.56561 0.88357 0.77190 0.91163 0.08204 0.01252 0.15541 1.17442 0.81397 0.74942 0.53791 0.89120 0.78760 0.88574 0.09067 -0.01095 0.09111 1.17466 0.81381 0.78280 0.36920 0.74938 0.93538 0.75241 -0.01072 0.01858 0.00554 1.17438 0.81415 0.74607 0.63539 0.87606 0.74552 0.97916 0.10548 0.07512 0.24580 1.17417 0.81427 0.72687 0.69175 0.91394 0.92602 0.90826 0.19570 0.21805 0.17339 1.17419 0.81425 0.72903 0.68638 0.94406 0.85990 0.93844 0.24141 0.12023 0.22506 1.17458 0.81395 0.81713 0.19559 0.82994 0.75584 0.88827 0.06555 0.11021 0.05287 1.17435 0.81413 0.76073 0.61345 0.74194 0.96790 0.89050 0.06394 0.16567 0.10442 0.50903 0.24403 0.50451 0.19559 0.51698 0.22508 0.51224 0.24012 0.51064 0.24308 0.51111 0.25145 0.51800 0.29218 0.51078 0.25475 0.50619 0.23343 0.50940 0.26429 0.50844 0.24828 0.50758 0.25600 0.51074 0.26485 0.46935 0.14686 0.47536 0.15548 0.50638 0.26356 0.50486 0.25890 -0.3417 3.1097 -0.2937 3.1422 -122.9595 -123.0177 -108.5365 1.5806 -15.8030 1.0638 -4.7883 -4.8465 9.6347 1.5806 -15.8030 1.0638 38.9493 94.2599 -0.7498 -13.5271 48.8620 16.5641 -10.7740 2.7654 -17.7997 8.4734 -3549.1059 -3092.3245 -581.9255 -752.5346 -211.9763 -414.9348 118.5034 -74.4940 41.9577 -1073.9191 -642.2422 -594.9907 -57.4777 -87.9606 -200.0492 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 0 263.11190319999986 AuxInfo=1/0/N:16,17,19,15,13,18,12,10,9,11,14,1,7,8,6,3,5,2,4/E:(1,2)/CRV:6.3,14.1/rA:36FOOOOOOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s5s9;s3s4s9;s6s10;s3s12;s2s4;s7s13;s14;s14;s5s8;s1s18;s9;s10;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;s6;s7;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.116037 0.000000 7.165276 3.032435 0.000000 8.062314 2.379350 2.361340 0.000000 3.630024 3.684004 3.698772 4.486040 0.000000 5.013548 4.465465 3.711784 5.533839 2.945700 0.000000 6.690061 6.003830 3.728391 6.072965 4.698567 2.750443 0.000000 2.785661 5.009476 5.457815 6.478161 2.340602 2.827618 5.279935 0.000000 5.962519 1.473093 2.519472 2.338266 2.405961 3.857709 5.308147 4.203528 0.000000 4.888045 2.431490 2.942008 3.723404 1.505918 2.509227 4.496963 2.796787 1.535524 0.000000 6.794049 2.368293 1.473359 1.436724 3.218396 4.315702 4.899001 5.289703 1.554192 2.625095 0.000000 5.553548 3.118788 2.433498 4.087340 2.511085 1.465187 3.147284 3.344431 2.550224 1.540830 2.942939 0.000000 6.164874 3.701333 1.481355 3.686127 3.058963 2.438200 2.470194 4.477107 2.924635 2.539325 2.458059 1.545220 0.000000 8.351715 1.501132 3.060900 1.504023 4.798022 5.563256 6.565375 6.405397 2.400585 3.686223 2.381315 4.118969 4.217478 0.000000 7.151697 4.925610 2.435489 4.792129 4.447415 2.889042 1.461054 5.470141 4.388276 3.922285 3.776264 2.566688 1.538361 5.282019 0.000000 9.330295 2.453482 3.297295 2.495381 5.762030 5.782964 6.497611 7.139215 3.517255 4.465707 3.285585 4.413592 4.459505 1.526990 5.126071 0.000000 9.079805 2.485967 4.488841 2.436745 5.706356 6.886904 8.044515 7.297785 3.364097 4.752388 3.535312 5.472971 5.644819 1.527322 6.783514 2.579385 0.000000 2.425341 4.759707 4.938859 5.848623 1.394231 3.069177 5.126255 1.247604 3.659349 2.467408 4.595808 3.251618 4.047567 6.023443 5.220318 6.925379 6.880717 0.000000 1.437921 5.951258 5.897529 6.693648 2.368370 4.339532 5.929262 2.481661 4.690731 3.778791 5.429321 4.565805 5.030961 7.087644 6.170721 8.122221 7.825727 1.523310 0.000000 5.726265 2.137468 3.442838 2.758959 2.474843 4.636091 6.167997 4.353084 1.108913 2.170322 2.188380 3.480825 3.828053 2.914514 5.344485 4.275779 3.411573 3.651500 4.430427 0.000000 4.896352 2.577518 3.892473 4.422126 2.122940 2.833002 5.238356 2.486794 2.179960 1.106170 3.542896 2.196659 3.506950 4.038297 4.751546 4.773872 4.931402 2.571672 4.002035 2.606290 0.000000 6.588388 3.338568 2.122979 2.065581 3.259408 4.786142 5.107477 5.535128 2.248754 3.174774 1.104846 3.581819 2.847328 3.301588 4.142234 4.290843 4.210232 4.635244 5.169292 2.462206 4.168176 0.000000 6.501227 2.814823 2.584813 4.041368 3.440446 2.123154 3.641798 4.061274 2.809939 2.139464 3.217361 1.110536 2.163033 3.746775 2.836668 3.727742 5.141060 4.162233 5.560649 3.853722 2.462346 4.091753 0.000000 5.518971 4.288312 2.144488 4.063819 2.684853 2.756805 2.623238 4.314642 3.181618 2.758150 2.686702 2.188830 1.110801 4.828250 2.169170 5.311559 6.133113 3.644057 4.340038 3.833387 3.805640 2.641629 3.087101 0.000000 7.861584 5.462164 2.592996 4.835486 5.120602 3.944900 2.064026 6.399541 4.897613 4.698518 3.954956 3.500563 2.166377 5.549295 1.101859 5.355055 7.014590 6.006822 6.808563 5.798266 5.621065 4.155632 3.755792 2.552873 0.000000 7.817022 4.842733 2.748871 4.951404 5.019259 3.097319 2.140069 5.824318 4.635871 4.193570 4.149687 2.736951 2.181184 5.166982 1.111510 4.723241 6.694262 5.763123 6.883489 5.689678 4.852882 4.744717 2.560782 3.089103 1.798087 0.000000 10.266832 3.419738 3.883445 2.799370 6.658394 6.750098 7.174105 8.173165 4.372800 5.447387 3.870050 5.370014 5.194176 2.166998 5.743713 1.103378 2.804134 7.884745 9.008850 5.033354 5.825941 4.737696 4.727996 5.999622 5.783737 5.353041 0.000000 9.006933 2.701437 2.610081 2.687314 5.462557 5.061730 5.514433 6.784508 3.482248 4.162582 3.070874 3.757823 3.668473 2.163496 4.129183 1.100966 3.512502 6.599402 7.824103 4.426790 4.593814 4.091181 3.039176 4.619123 4.365664 3.658188 1.792789 0.000000 9.637048 2.689730 4.150233 3.449263 6.194126 6.037817 7.042093 7.272206 4.016663 4.789681 4.139186 4.772572 5.118258 2.167831 5.747127 1.103974 2.877991 7.227144 8.520210 4.745308 4.852368 5.191977 3.928631 6.028416 6.113723 5.205324 1.794314 1.802175 0.000000 8.516152 2.686213 4.768027 2.684660 5.330923 6.960265 8.260783 6.984765 3.194109 4.613877 3.553993 5.594475 5.803182 2.173696 7.098400 3.520383 1.102600 6.466964 7.263866 2.883266 4.777984 4.023000 5.454416 6.113858 7.354801 7.153536 3.829502 4.326760 3.845013 0.000000 9.961958 3.439453 4.888521 2.664812 6.538824 7.695972 8.566509 8.271639 4.192696 5.644087 4.004502 6.246736 6.196708 2.166591 7.233411 2.875180 1.103482 7.782265 8.656828 4.240018 5.935059 4.554605 5.912613 6.668737 7.309020 7.150357 2.659005 3.831631 3.316379 1.791819 0.000000 9.516034 2.800480 5.220074 3.409926 6.252253 7.236103 8.605298 7.562232 3.967406 5.174047 4.395539 5.887509 6.279088 2.170226 7.365449 2.810320 1.103079 7.306607 8.350452 4.050509 5.132339 5.170996 5.408527 6.861532 7.694770 7.144577 3.093568 3.833643 2.668703 1.795166 1.794113 0.000000 4.472075 4.621090 4.448277 6.004608 2.876584 0.995181 3.681842 2.036354 4.052229 2.550235 4.815867 2.047167 3.281581 5.892100 3.879760 6.221850 7.092937 2.622151 3.979478 4.686845 2.514004 5.287506 2.606126 3.497275 4.930326 4.035229 7.249766 5.621828 6.356136 7.080357 7.991688 7.350786 0.000000 6.035869 5.780338 3.965962 6.223333 4.255120 1.932795 0.997902 4.465971 5.100555 4.050185 4.992160 2.719587 2.561337 6.552632 1.991858 6.554404 8.003314 4.481901 5.389611 5.938337 4.644025 5.280447 3.265792 2.741651 2.874987 2.449451 7.348796 5.624398 6.981162 8.172386 8.637812 8.481941 2.790901 0.000000 2.076473 5.916109 6.170671 6.577330 2.651474 5.135511 6.754718 3.168613 4.655692 4.047639 5.446298 5.104954 5.537422 6.982867 6.820835 8.169232 7.522887 2.165099 1.105153 4.141892 4.234541 5.106782 6.043294 4.850547 7.393240 7.527322 9.010379 8.009222 8.577095 6.832545 8.332679 8.062601 4.780365 6.276438 0.000000 2.077740 6.273459 5.676949 6.669707 2.615895 4.373252 5.441306 3.188480 4.906196 4.074399 5.334259 4.614469 4.750650 7.268647 5.774765 8.253206 8.105349 2.161217 1.105045 4.736739 4.547757 4.922107 5.691882 3.884786 6.288817 6.616700 9.074857 7.863451 8.768019 7.587840 8.845665 8.737784 4.237692 5.037439 1.807533 0.000000 0.5166924 0.2398235 0.1870031 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= 218 218 218 218 218 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 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= 11026 NPrTT= 56395 LenC2= 9825 LenP2D= 31757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.76D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 216 216 216 216 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1054.12642229144 -1054.24301569190 -0.116593400460 -1054.35523624875 -0.112220556852 -1053.50707922694 0.848157021815 -1054.39046536830 -0.883386141367 -1054.47686677958 -0.086401411278 -1054.48040771360 -0.003540934023 -1054.48091497590 -0.000507262294 -1054.48093639103 -0.000021415135 -1054.48092563129 0.000010759742 -1054.48092553471 0.000000096577 -1054.48092621492 -0.000000680203 -1054.48092630514 -0.000000090223 -1054.48092639252 -0.000000087379 -1054.48092639337 -0.000000000847 -1054.48092639345 -0.000000000089 -1054.48092639349 -0.000000000040 -1054.48092639 17 1.050969828425e+03 -5.828341329551e+03 2.046633100874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34416934e-01 1.22344382e+00 -1.15544203e-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 9 8 8 8 8 8 8 8 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 -0.051391533 -0.020590981 -0.025346682 -0.003826132 0.010328542 -0.020421423 0.010921723 -0.001399813 0.001436012 0.009416387 0.021517677 0.020508979 -0.003697742 -0.003605933 0.018923943 -0.007769487 -0.022741191 -0.011404571 -0.010224834 -0.029611004 -0.001028269 -0.013742999 -0.015508276 -0.064588720 -0.012765352 0.005957730 0.002289085 0.000902959 0.005403817 -0.001067661 0.005115111 0.000444395 0.006981846 0.005839730 0.003004851 0.003595626 0.008893816 -0.000272008 -0.002767575 -0.001009136 0.005011803 0.001597185 -0.004330841 -0.001279709 0.006248465 0.013308215 -0.009011679 -0.007954764 0.003733911 0.012506582 -0.000489429 0.011904279 0.016669932 0.055028583 0.023180052 0.007353335 0.024038084 0.003261538 -0.009911928 0.000543219 0.003906383 -0.000273031 0.006194800 -0.007364191 0.001222755 -0.001792838 0.000293500 0.003818996 0.007875681 0.000504335 -0.004997517 -0.005123851 -0.001998970 0.007283250 -0.003945113 0.003499796 0.008028236 -0.002912433 0.003500355 0.003470160 0.000618953 -0.001619006 0.001492985 0.000856140 -0.002579486 0.003407547 -0.004102112 -0.002293083 -0.002716855 0.001535489 0.003855617 -0.001722356 -0.000211266 0.001062642 0.000011713 -0.004875863 -0.000612776 -0.001352907 0.001623525 0.000071684 0.003130577 0.000745757 0.007609115 -0.000170329 -0.001696012 0.004444419 0.005100634 -0.000912790 0.064588720 0.013060057 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1054.51199085802 -1054.51205489926 -0.000064041245 -1054.51205156501 0.000003334254 -1054.51205585345 -0.000004288443 -1054.51205591549 -0.000000062042 -1054.51205599174 -0.000000076243 -1054.51205599336 -0.000000001622 -1054.51205599357 -0.000000000211 -1054.51205599358 -0.000000000008 -1054.51205599 9 1.049866443908e+03 -5.759202761111e+03 2.012668833869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.277818 -18.851581 -18.809702 -18.796421 -18.794828 -18.789198 -18.785872 -18.739979 -10.075896 -10.024557 -10.023657 -10.018720 -10.005438 -9.992454 -9.983934 -9.966670 -9.940965 -9.902746 -9.895612 -1.103145 -1.054445 -1.020716 -0.979607 -0.961904 -0.951760 -0.923193 -0.910276 -0.773782 -0.741744 -0.714050 -0.689531 -0.645519 -0.636234 -0.619612 -0.582467 -0.571220 -0.537560 -0.523685 -0.509108 -0.499707 -0.487668 -0.480510 -0.470991 -0.462814 -0.454629 -0.438306 -0.435672 -0.423972 -0.422395 -0.413346 -0.406886 -0.398128 -0.387957 -0.369138 -0.363616 -0.359476 -0.359301 -0.353745 -0.343303 -0.337375 -0.332148 -0.329665 -0.325210 -0.316847 -0.303838 -0.300852 -0.296424 -0.277080 -0.261181 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1.072208 1.076279 1.094312 1.101242 1.108840 1.114662 1.136078 1.142501 1.182440 1.197171 1.206682 1.243942 1.256547 1.282817 1.302818 1.330252 1.365685 1.442884 1.622595 1.653700 1.662002 1.735713 1.769331 1.819396 1.843378 1.884892 22.314945 22.376905 22.450676 22.505106 22.519996 22.533334 22.600591 22.607490 22.613626 22.622884 22.637647 41.465735 41.488227 41.506516 41.514163 41.523754 41.562965 41.584881 52.913265 37.169332 29.115565 29.116794 29.116221 29.116637 29.117813 29.116541 29.118735 15.956925 15.962217 15.959427 15.958069 15.957286 15.956917 15.958266 15.957802 15.958649 15.955050 15.954849 3.604852 2.517702 2.217603 2.800092 2.472501 2.577948 2.732881 2.555930 1.731188 1.672787 1.842690 1.767369 1.405209 1.698225 1.812938 1.908970 1.590942 1.752168 1.721712 1.611861 1.416289 1.539529 1.348873 1.869910 1.512825 2.088385 1.847393 1.850958 1.679809 1.638388 1.574583 1.510492 1.406122 1.776438 1.455478 1.726674 1.612298 1.376210 1.430351 1.711683 2.082399 1.364045 1.816040 2.940667 2.754629 2.402105 2.394771 2.161975 2.424527 2.339065 2.244273 2.328770 2.277153 2.219061 2.292386 2.265500 2.597045 2.164187 2.210095 2.192639 2.127427 2.045084 2.168378 1.600984 1.267119 2.022855 1.766701 1.587428 1.393857 1.402570 1.640008 1.646230 1.636047 1.752953 1.817277 1.719529 1.806534 1.656156 1.690430 1.326344 1.566801 1.884797 1.151857 1.592362 1.357626 1.681571 1.769081 2.170058 1.767691 1.806525 1.926532 1.540690 1.569691 1.839400 1.946420 2.414200 1.976372 1.617132 1.704508 1.581984 2.154357 1.396371 1.622866 1.815459 1.780852 1.886877 2.234789 2.290163 1.818653 2.159221 2.032085 2.087425 2.202210 2.347772 2.119367 2.171497 1.959871 2.207358 2.605372 2.219280 1.969978 1.940820 2.101480 1.966579 2.132789 2.460356 2.519151 2.466968 2.118634 2.402509 2.540072 2.410638 2.608967 2.897162 2.748189 2.645653 2.722705 2.823854 2.793231 2.840121 2.887369 2.862217 2.831300 2.960516 3.055685 2.812970 2.868400 2.958710 3.034311 2.909457 2.994599 2.933138 3.120798 2.858760 3.021728 2.971717 2.985075 2.800700 2.885673 2.799443 2.819601 2.832513 2.774844 2.852148 2.904314 2.700982 2.815176 2.972011 2.923959 2.986500 2.870389 3.001345 2.840847 2.995000 3.117814 3.178726 3.247758 3.499075 4.961899 4.926369 5.135386 5.144244 5.043811 6.079508 5.276342 5.397259 57.408949 57.413285 57.414743 57.382778 57.414969 57.397161 57.392682 57.374698 57.377496 57.389448 57.399160 105.849919 105.842768 105.851102 105.843522 105.845597 105.842549 105.843005 135.445968 1.049866443908D+03 PT5165S Tue Jan 9 17:34:14 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 F O O O O O O O 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 -0.181810 -0.278300 -0.249859 -0.236942 -0.273526 -0.484281 -0.436644 -0.211626 -0.143495 -0.153239 -0.130831 -0.114373 -0.011078 0.408950 -0.397141 -0.742414 -0.732951 0.296072 -0.297012 0.246948 0.299903 0.257937 0.247640 0.246286 0.237440 0.189817 0.234475 0.260381 0.226305 0.243287 0.236413 0.224405 0.383795 0.369161 0.230063 0.236241 0.00000 -18.78920 -18.78587 -18.73998 -10.07590 -10.02456 -10.02366 -10.01872 -10.00544 -9.99245 -9.98393 -9.96667 -9.94097 -9.90275 -9.89561 -1.10314 -1.05445 -1.02072 -0.97961 -0.96190 -0.95176 -0.92319 -0.91028 -0.77378 -0.74174 -0.71405 -0.68953 -0.64552 -0.63623 -0.61961 -0.58247 -0.57122 -0.53756 -0.52369 -0.50911 -0.49971 -0.48767 -0.48051 -0.47099 -0.46281 -0.45463 -0.43831 -0.43567 -0.42397 -0.42240 -0.41335 -0.40689 -0.39813 -0.38796 -0.36914 -0.36362 -0.35948 -0.35930 -0.35374 -0.34330 -0.33737 -0.33215 -0.32966 -0.32521 -0.31685 -0.30384 -0.30085 -0.29642 -0.27708 -0.26118 -0.25500 -0.24919 -0.23456 -0.23247 -0.20576 -0.09172 -0.02352 0.00486 0.01971 0.03496 0.05374 0.06646 0.06986 0.08001 0.08435 0.08735 0.09584 0.10078 0.10927 0.11132 0.11661 0.12096 0.12571 0.12752 0.13468 0.13821 0.14477 0.15404 0.15859 0.16170 0.16771 0.17219 0.17727 0.18643 0.18813 0.19365 0.19721 0.20533 0.21443 0.21860 0.23229 0.24127 0.24270 0.25282 0.26135 0.26761 0.27725 0.28294 0.29664 0.29895 0.30736 0.31211 0.32097 0.32897 0.33516 0.34312 0.35211 0.36374 0.36948 0.37071 0.38185 0.39363 0.40343 0.41264 0.42312 0.43326 0.44868 0.45619 0.46307 0.47358 0.47766 0.51685 0.52382 0.54779 0.58337 0.58650 0.60881 0.64101 0.64571 0.67376 0.68825 0.71434 0.74191 0.75129 0.79090 0.80121 0.81161 0.82026 0.83159 0.83984 0.84491 0.86303 0.87617 0.88833 0.89279 0.90918 0.91493 0.93521 0.94490 0.95841 0.96235 0.97302 0.98457 0.99667 1.01755 1.02757 1.02873 1.05150 1.05717 1.06617 1.07221 1.07628 1.09431 1.10124 1.10884 1.11466 1.13608 1.14250 1.18244 1.19717 1.20668 1.24394 1.25655 1.28282 1.30282 1.33025 1.36568 1.44288 1.62259 1.65370 1.66200 1.73571 1.76933 1.81940 1.84338 1.88489 22.31494 22.37691 22.45068 22.50511 22.52000 22.53333 22.60059 22.60749 22.61363 22.62288 22.63765 41.46573 41.48823 41.50652 41.51416 41.52375 41.56297 41.58488 52.91327 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.27782 -18.85158 -18.80970 -18.79642 -18.79483 -18.78920 -18.78587 -18.73998 -10.07590 -10.02456 -10.02366 -10.01872 -10.00544 -9.99245 -9.98393 -9.96667 -9.94097 -9.90275 -9.89561 -1.10314 -1.05445 -1.02072 -0.97961 -0.96190 -0.95176 -0.92319 -0.91028 -0.77378 -0.74174 -0.71405 -0.68953 -0.64552 -0.63623 -0.61961 -0.58247 -0.57122 -0.53756 -0.52369 -0.50911 -0.49971 -0.48767 -0.48051 -0.47099 -0.46281 -0.45463 -0.43831 -0.43567 -0.42397 -0.42240 -0.41335 -0.40689 -0.39813 -0.38796 -0.36914 -0.36362 -0.35948 -0.35930 -0.35374 -0.34330 -0.33737 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13102 0.86136 1.02423 0.93073 1.19792 1.33402 1.37466 0.40319 0.45925 0.48724 1.13244 0.85925 0.94661 0.94011 1.07603 1.21647 1.10474 0.26797 0.38511 0.36625 1.13243 0.85926 0.94720 0.92387 1.10984 0.96061 1.33168 0.36431 0.17205 0.45446 1.13245 0.85923 0.95228 0.91682 1.23869 1.09808 1.06509 0.42117 0.28222 0.29025 1.13240 0.85928 0.94817 0.90876 1.02968 1.20435 1.18065 0.22748 0.40326 0.38226 1.13226 0.85957 0.93211 0.92806 1.13620 1.07843 1.24592 0.35816 0.39908 0.44558 1.13234 0.85951 0.94490 0.90608 1.14277 1.07658 1.22250 0.35154 0.38167 0.42730 1.13254 0.85914 0.97649 0.86552 1.25865 1.05963 1.05754 0.43126 0.37407 0.22032 1.17443 0.81393 0.74547 0.58182 0.89321 0.86328 0.80241 0.07018 0.14111 0.02578 1.17447 0.81384 0.74519 0.62689 0.78402 0.89790 0.85948 0.06177 0.09025 0.13985 1.17454 0.81393 0.76117 0.54558 0.79607 0.71924 0.97134 0.08593 0.03162 0.20676 1.17443 0.81400 0.74286 0.55212 0.88153 0.75805 0.91466 0.05303 0.02215 0.13314 1.17444 0.81399 0.74709 0.54074 0.87303 0.77808 0.90120 0.08828 -0.01447 0.11183 1.17475 0.81375 0.77722 0.42840 0.81859 0.88538 0.69086 -0.00263 0.00856 0.03441 1.17439 0.81418 0.74120 0.64711 0.87094 0.74513 0.97654 0.10717 0.07532 0.23134 1.17421 0.81427 0.72821 0.69058 0.87231 0.94373 0.91437 0.13733 0.23424 0.18074 1.17422 0.81428 0.72927 0.68419 0.93467 0.85654 0.93632 0.22925 0.11631 0.21425 1.17467 0.81400 0.81684 0.21914 0.82046 0.73631 0.87670 0.06536 0.13306 0.04497 1.17442 0.81412 0.75765 0.63307 0.74982 0.91460 0.90471 0.07625 0.13907 0.12372 0.51260 0.25568 0.50844 0.18913 0.51532 0.22547 0.50928 0.24223 0.51155 0.25426 0.51392 0.25228 0.51356 0.29838 0.50712 0.27216 0.50583 0.23330 0.50698 0.27456 0.50925 0.25716 0.50631 0.26187 0.50734 0.27023 0.46431 0.14664 0.47035 0.15432 0.50635 0.25435 0.50554 0.24881 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 F O O O O O O O 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 -0.203616 -0.294976 -0.255725 -0.256285 -0.276298 -0.515364 -0.445194 -0.235174 -0.111624 -0.193679 -0.106185 -0.045950 -0.014210 0.370707 -0.383316 -0.689995 -0.689294 0.298481 -0.287424 0.231723 0.302431 0.259213 0.248488 0.234181 0.233797 0.188063 0.220724 0.260872 0.218459 0.233584 0.231816 0.222434 0.389054 0.375333 0.239303 0.245645 0.00000 -3.10757013e-01 2.00858939e+00 1.51373244e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7899 5.1053 0.3848 5.1804 -122.3880 -125.5059 -110.6171 -0.2464 -13.5339 -0.5830 -2.8844 -6.0022 8.8865 -0.2464 -13.5339 -0.5830 52.4972 149.5514 7.9492 -7.5662 72.9856 15.7757 -15.7945 5.6201 -17.2321 3.2136 -3855.2709 -3359.5208 -553.2709 -835.2874 -113.9887 -431.9929 106.7298 -9.7979 34.3644 -1165.7034 -666.7165 -624.1031 -34.0214 -45.3994 -208.3054 0 -1054.512056 6.072E-9 6.058E-5 -2.1444443,-4.4624875,6.6069318,-0.18322,-10.0621149,-0.4334699 C01 [X(C11H17F1O7)] -0.310757 2.0085894 0.1513732 @ 0.000015009 0.000008286 0.000022114 -0.000144278 -0.000146221 -0.000154282 0.000032380 0.000040086 0.000016241 0.000023159 0.000019695 -0.000245784 -0.000040569 0.000013614 0.000024524 0.000068103 -0.000012965 0.000030002 -0.000023842 -0.000017722 -0.000014301 -0.000009783 -0.000028268 -0.000072995 0.000073048 0.000128055 0.000034075 0.000004056 -0.000057538 -0.000013209 0.000044652 -0.000042411 -0.000029856 -0.000038449 -0.000041114 0.000028580 -0.000003301 -0.000003699 -0.000037694 0.000109424 0.000086710 0.000408633 -0.000005417 0.000031913 0.000004887 -0.000010739 0.000004875 -0.000042942 -0.000028326 -0.000015166 -0.000041635 0.000059480 0.000014401 0.000078994 -0.000053397 -0.000008714 -0.000001178 -0.000021781 -0.000016372 0.000022455 -0.000002596 0.000017125 0.000000586 -0.000031847 0.000008695 -0.000001524 0.000003177 0.000027037 -0.000005017 -0.000008528 -0.000012911 0.000000311 0.000007966 0.000013955 -0.000006769 0.000003216 0.000003441 -0.000009943 0.000006599 0.000005535 -0.000018288 -0.000013438 -0.000004982 0.000013192 -0.000004389 -0.000010745 -0.000005683 -0.000002993 -0.000006324 0.000006720 0.000001891 0.000007494 0.000009629 0.000002027 -0.000004883 0.000001330 -0.000037312 -0.000003091 -0.000009886 -0.000011378 0.000005282 -0.000013048 0.000017726 -0.000002032 0.000017503 0.000020449 -0.000001040 0.000004260 263.11190319999986 AuxInfo=1/0/N:16,17,19,15,13,18,12,10,9,11,14,1,7,8,6,3,5,2,4/E:(1,2)/CRV:6.3,14.1/rA:36FOOOOOOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s5s9;s3s4s9;s6s10;s3s12;s2s4;s7s13;s14;s14;s5s8;s1s18;s9;s10;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;s6;s7;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000237768 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H17FO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.11190319999986 0 1 AuxInfo=1/0/N:16,17,19,15,13,18,12,10,9,11,14,1,7,8,6,3,5,2,4/E:(1,2)/CRV:6.3,14.1/rA:36FOOOOOOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s5s9;s3s4s9;s6s10;s3s12;s2s4;s7s13;s14;s14;s5s8;s1s18;s9;s10;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;s6;s7;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16175.inp" -scrdir="/scratch/" chk=000237768-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 000237768 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 19 16 16 16 16 16 16 16 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 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000389 0.000094 0.047216 0.013019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.307046e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1642.1554191666 224 524 224 74 74 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 0 263.11190319999986 AuxInfo=1/0/N:16,17,19,15,13,18,12,10,9,11,14,1,7,8,6,3,5,2,4/E:(1,2)/CRV:6.3,14.1/rA:36FOOOOOOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s5s9;s3s4s9;s6s10;s3s12;s2s4;s7s13;s14;s14;s5s8;s1s18;s9;s10;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;s6;s7;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.116037 0.000000 7.165277 3.032435 0.000000 8.062314 2.379350 2.361340 0.000000 3.630024 3.684005 3.698772 4.486041 0.000000 5.013547 4.465465 3.711784 5.533840 2.945700 0.000000 6.690061 6.003829 3.728391 6.072965 4.698566 2.750442 0.000000 2.785661 5.009477 5.457815 6.478162 2.340602 2.827618 5.279935 0.000000 5.962519 1.473092 2.519472 2.338265 2.405962 3.857710 5.308147 4.203528 0.000000 4.888044 2.431490 2.942009 3.723405 1.505918 2.509227 4.496963 2.796787 1.535525 0.000000 6.794049 2.368292 1.473360 1.436724 3.218396 4.315702 4.899001 5.289702 1.554191 2.625095 0.000000 5.553548 3.118788 2.433498 4.087341 2.511086 1.465187 3.147284 3.344431 2.550225 1.540830 2.942938 0.000000 6.164874 3.701332 1.481355 3.686128 3.058963 2.438200 2.470194 4.477106 2.924636 2.539325 2.458059 1.545219 0.000000 8.351716 1.501131 3.060900 1.504023 4.798023 5.563256 6.565375 6.405397 2.400584 3.686224 2.381315 4.118969 4.217478 0.000000 7.151696 4.925609 2.435489 4.792129 4.447415 2.889042 1.461054 5.470141 4.388276 3.922285 3.776264 2.566687 1.538360 5.282019 0.000000 9.330295 2.453483 3.297295 2.495381 5.762031 5.782964 6.497611 7.139215 3.517255 4.465707 3.285585 4.413592 4.459505 1.526990 5.126071 0.000000 9.079805 2.485967 4.488841 2.436745 5.706356 6.886904 8.044515 7.297785 3.364097 4.752388 3.535312 5.472971 5.644818 1.527322 6.783514 2.579385 0.000000 2.425341 4.759707 4.938859 5.848624 1.394231 3.069177 5.126255 1.247603 3.659350 2.467408 4.595808 3.251618 4.047567 6.023444 5.220318 6.925380 6.880717 0.000000 1.437921 5.951258 5.897529 6.693648 2.368370 4.339532 5.929262 2.481661 4.690732 3.778790 5.429321 4.565805 5.030960 7.087644 6.170720 8.122221 7.825727 1.523310 0.000000 5.726266 2.137468 3.442837 2.758959 2.474843 4.636091 6.167997 4.353084 1.108913 2.170321 2.188379 3.480824 3.828053 2.914514 5.344484 4.275779 3.411573 3.651501 4.430427 0.000000 4.896352 2.577518 3.892473 4.422126 2.122940 2.833002 5.238356 2.486794 2.179961 1.106169 3.542896 2.196659 3.506949 4.038297 4.751546 4.773872 4.931402 2.571672 4.002035 2.606290 0.000000 6.588388 3.338568 2.122979 2.065581 3.259408 4.786142 5.107477 5.535128 2.248754 3.174775 1.104847 3.581819 2.847328 3.301588 4.142234 4.290843 4.210232 4.635244 5.169292 2.462207 4.168176 0.000000 6.501227 2.814823 2.584814 4.041369 3.440447 2.123154 3.641798 4.061274 2.809940 2.139464 3.217361 1.110536 2.163033 3.746775 2.836668 3.727743 5.141060 4.162233 5.560649 3.853722 2.462346 4.091754 0.000000 5.518971 4.288311 2.144488 4.063820 2.684853 2.756804 2.623237 4.314641 3.181618 2.758151 2.686702 2.188829 1.110801 4.828250 2.169169 5.311559 6.133113 3.644056 4.340037 3.833388 3.805639 2.641629 3.087101 0.000000 7.861583 5.462163 2.592996 4.835486 5.120601 3.944899 2.064026 6.399540 4.897612 4.698518 3.954956 3.500562 2.166377 5.549295 1.101859 5.355055 7.014589 6.006822 6.808562 5.798266 5.621065 4.155632 3.755791 2.552873 0.000000 7.817022 4.842733 2.748871 4.951405 5.019260 3.097319 2.140069 5.824318 4.635872 4.193571 4.149687 2.736951 2.181184 5.166982 1.111510 4.723241 6.694262 5.763123 6.883489 5.689678 4.852882 4.744717 2.560782 3.089103 1.798086 0.000000 10.266832 3.419738 3.883446 2.799370 6.658395 6.750099 7.174105 8.173166 4.372799 5.447388 3.870051 5.370014 5.194176 2.166997 5.743713 1.103378 2.804134 7.884745 9.008849 5.033354 5.825942 4.737696 4.727997 5.999623 5.783737 5.353042 0.000000 9.006933 2.701436 2.610081 2.687315 5.462557 5.061731 5.514433 6.784508 3.482247 4.162582 3.070874 3.757823 3.668473 2.163495 4.129183 1.100966 3.512501 6.599402 7.824103 4.426789 4.593814 4.091181 3.039176 4.619123 4.365664 3.658188 1.792789 0.000000 9.637048 2.689730 4.150233 3.449263 6.194126 6.037817 7.042093 7.272206 4.016662 4.789681 4.139185 4.772572 5.118258 2.167830 5.747127 1.103974 2.877990 7.227144 8.520209 4.745307 4.852367 5.191977 3.928631 6.028416 6.113723 5.205324 1.794314 1.802175 0.000000 8.516152 2.686213 4.768026 2.684659 5.330923 6.960265 8.260783 6.984764 3.194108 4.613877 3.553992 5.594475 5.803181 2.173695 7.098400 3.520383 1.102599 6.466964 7.263865 2.883265 4.777984 4.023000 5.454416 6.113858 7.354800 7.153536 3.829501 4.326759 3.845012 0.000000 9.961958 3.439453 4.888522 2.664812 6.538825 7.695972 8.566509 8.271639 4.192695 5.644088 4.004502 6.246736 6.196709 2.166591 7.233411 2.875180 1.103482 7.782265 8.656828 4.240018 5.935060 4.554605 5.912613 6.668737 7.309020 7.150357 2.659004 3.831631 3.316379 1.791819 0.000000 9.516034 2.800480 5.220074 3.409926 6.252253 7.236103 8.605298 7.562232 3.967406 5.174047 4.395539 5.887509 6.279088 2.170226 7.365448 2.810320 1.103079 7.306607 8.350452 4.050508 5.132339 5.170996 5.408527 6.861532 7.694769 7.144577 3.093568 3.833643 2.668702 1.795165 1.794114 0.000000 4.472075 4.621090 4.448277 6.004608 2.876584 0.995181 3.681842 2.036353 4.052229 2.550234 4.815867 2.047167 3.281580 5.892100 3.879760 6.221850 7.092936 2.622150 3.979477 4.686844 2.514003 5.287506 2.606126 3.497274 4.930325 4.035229 7.249766 5.621828 6.356135 7.080356 7.991688 7.350785 0.000000 6.035869 5.780337 3.965963 6.223333 4.255120 1.932794 0.997903 4.465971 5.100556 4.050186 4.992160 2.719587 2.561337 6.552632 1.991858 6.554405 8.003314 4.481900 5.389611 5.938337 4.644025 5.280447 3.265792 2.741651 2.874987 2.449451 7.348796 5.624399 6.981162 8.172386 8.637813 8.481941 2.790901 0.000000 2.076474 5.916109 6.170671 6.577331 2.651474 5.135511 6.754718 3.168613 4.655693 4.047639 5.446298 5.104954 5.537423 6.982868 6.820835 8.169233 7.522887 2.165100 1.105153 4.141892 4.234541 5.106783 6.043294 4.850547 7.393240 7.527323 9.010379 8.009222 8.577095 6.832545 8.332679 8.062601 4.780365 6.276439 0.000000 2.077740 6.273459 5.676949 6.669707 2.615895 4.373251 5.441306 3.188479 4.906197 4.074399 5.334258 4.614468 4.750650 7.268648 5.774765 8.253206 8.105348 2.161217 1.105044 4.736739 4.547757 4.922107 5.691882 3.884786 6.288817 6.616700 9.074857 7.863450 8.768019 7.587840 8.845665 8.737784 4.237692 5.037439 1.807534 0.000000 C11H17FO7 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 0 263.11190319999986 AuxInfo=1/0/N:16,17,19,15,13,18,12,10,9,11,14,1,7,8,6,3,5,2,4/E:(1,2)/CRV:6.3,14.1/rA:36FOOOOOOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s5s9;s3s4s9;s6s10;s3s12;s2s4;s7s13;s14;s14;s5s8;s1s18;s9;s10;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;s6;s7;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5166924 0.2398235 0.1870031 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= 11026 NPrTT= 56395 LenC2= 9825 LenP2D= 31757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.76D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 217 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1054.16453964788 -1054.26989159495 -0.105351947067 -1054.33738714261 -0.067495547664 -1053.72056625990 0.616820882714 -1054.45822689009 -0.737660630189 -1054.49346392694 -0.035237036857 -1054.51120299391 -0.017739066969 -1054.51193476479 -0.000731770877 -1054.51194574823 -0.000010983443 -1054.51195091154 -0.000005163303 -1054.51194506240 0.000005849131 -1054.51194540561 -0.000000343211 -1054.51194534746 0.000000058158 -1054.51194551078 -0.000000163320 -1054.51194553080 -0.000000020020 -1054.51194553163 -0.000000000832 -1054.51194553167 -0.000000000040 -1054.51194553170 -0.000000000027 -1054.51194553 18 1.049867010821e+03 -5.759203753278e+03 2.012669377759e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238467. 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= 25200 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= 1.11D-14 1.00D-09 XBig12= 1.55D+02 3.06D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 5.30D+01 1.35D+00. 108 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.20D-01 3.40D-02. 108 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.08D-04 1.73D-03. 74 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.78D-08 9.81D-06. 8 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.35D-12 1.07D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 5.52D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 516 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.106 -3.928 132.007 1.145 1.970 116.053 253.453 -4.091 194.419 -14.567 3.140 222.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2823.700S Tue Jan 9 17:46:16 2018 -24.27782 -18.85157 -18.80970 -18.79641 -18.79479 -18.78919 -18.78586 -18.73997 -10.07589 -10.02455 -10.02365 -10.01872 -10.00543 -9.99245 -9.98394 -9.96667 -9.94097 -9.90274 -9.89560 -1.10315 -1.05444 -1.02071 -0.97961 -0.96190 -0.95176 -0.92318 -0.91027 -0.77378 -0.74174 -0.71405 -0.68953 -0.64551 -0.63623 -0.61961 -0.58246 -0.57121 -0.53755 -0.52368 -0.50911 -0.49970 -0.48767 -0.48051 -0.47099 -0.46281 -0.45463 -0.43830 -0.43567 -0.42397 -0.42239 -0.41334 -0.40688 -0.39812 -0.38795 -0.36914 -0.36361 -0.35947 -0.35930 -0.35374 -0.34330 -0.33737 -0.33214 -0.32966 -0.32521 -0.31685 -0.30383 -0.30084 -0.29642 -0.27708 -0.26117 -0.25500 -0.24918 -0.23453 -0.23247 -0.20575 -0.09171 -0.02352 0.00486 0.01973 0.03498 0.05376 0.06647 0.06987 0.08002 0.08436 0.08736 0.09585 0.10079 0.10929 0.11133 0.11662 0.12096 0.12573 0.12753 0.13468 0.13823 0.14479 0.15405 0.15859 0.16171 0.16773 0.17220 0.17728 0.18644 0.18814 0.19366 0.19721 0.20534 0.21443 0.21861 0.23231 0.24126 0.24270 0.25283 0.26137 0.26761 0.27725 0.28296 0.29666 0.29906 0.30740 0.31212 0.32095 0.32903 0.33519 0.34314 0.35213 0.36377 0.36948 0.37074 0.38188 0.39363 0.40343 0.41264 0.42316 0.43327 0.44871 0.45621 0.46310 0.47365 0.47767 0.51688 0.52386 0.54781 0.58338 0.58652 0.60884 0.64101 0.64572 0.67377 0.68826 0.71435 0.74192 0.75128 0.79091 0.80124 0.81165 0.82027 0.83158 0.83985 0.84492 0.86305 0.87620 0.88834 0.89280 0.90919 0.91492 0.93521 0.94491 0.95844 0.96236 0.97304 0.98457 0.99667 1.01755 1.02758 1.02874 1.05150 1.05717 1.06617 1.07222 1.07628 1.09431 1.10124 1.10885 1.11466 1.13608 1.14249 1.18243 1.19716 1.20666 1.24394 1.25655 1.28280 1.30281 1.33028 1.36570 1.44290 1.62261 1.65370 1.66202 1.73573 1.76935 1.81939 1.84338 1.88491 22.31495 22.37691 22.45068 22.50511 22.52000 22.53334 22.60059 22.60750 22.61363 22.62289 22.63765 41.46574 41.48823 41.50652 41.51417 41.52376 41.56299 41.58489 52.91326 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 F O O O O O O O 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 -0.203609 -0.295023 -0.255785 -0.256370 -0.276543 -0.515412 -0.445200 -0.235291 -0.112039 -0.192955 -0.106091 -0.046347 -0.013866 0.370962 -0.383365 -0.689984 -0.689293 0.298838 -0.287533 0.231728 0.302339 0.259195 0.248501 0.234103 0.233814 0.188084 0.220689 0.260870 0.218447 0.233564 0.231803 0.222423 0.389038 0.375314 0.239324 0.245669 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 F O O O O O O O C C C C C C C C C C C -0.203609 -0.295023 -0.255785 -0.256370 -0.276543 -0.126374 -0.069887 -0.235291 0.119689 0.109385 0.153104 0.202155 0.220237 0.370962 0.038533 0.010022 -0.001503 0.298838 0.197460 0.00000 1.02547571e+00 -1.74675559e+00 -2.24229871e-01 1.72105739e+02 -3.92755863e+00 1.32007466e+02 1.14547566e+00 1.96955976e+00 1.16053208e+02 -12.8979 -9.1135 -7.0101 -0.0009 -0.0006 -0.0005 31.5854 36.8931 45.9834 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 31.5158 36.8163 45.9301 51.1452 62.7853 93.8990 111.6943 127.4039 158.5716 171.9610 175.6460 198.1817 218.6795 237.8408 241.9014 261.1878 284.7302 329.0304 340.5358 353.9327 357.6295 377.2673 398.3125 419.7846 437.5351 478.1411 484.2959 541.6567 559.6708 585.4009 615.1642 649.7997 662.8918 706.3514 721.9896 751.4332 765.0115 809.3130 840.6301 877.4591 906.8943 926.4662 934.6328 945.2069 971.5342 985.6715 990.4935 1002.5284 1007.7770 1014.7013 1017.2095 1041.7512 1047.5170 1085.4206 1117.0539 1127.8512 1137.6259 1148.1154 1168.8641 1183.0262 1212.8496 1240.2900 1247.3619 1248.2277 1259.9773 1270.7025 1281.5621 1295.8704 1302.9127 1320.0213 1325.3654 1347.2140 1360.2862 1363.5563 1380.7208 1392.4512 1403.8465 1419.0482 1433.6814 1447.6678 1454.3002 1466.8012 1475.0427 1477.8864 1659.9980 2954.6023 2976.7127 2984.2620 2992.3714 3000.8676 3004.5252 3017.9194 3035.5245 3036.3695 3084.1469 3087.7359 3100.2054 3108.3491 3110.0876 3122.8042 3440.6035 3475.2117 4.6268 5.2834 4.1115 3.5863 6.4662 5.1849 6.6185 4.1328 4.7038 1.0400 6.5013 3.8418 1.2652 3.2299 5.1606 4.0064 9.2319 3.3036 4.0437 4.0473 3.9401 3.6570 4.0227 3.7792 1.5277 3.3266 4.2299 3.1271 4.0330 1.1551 5.3740 5.2991 6.6508 5.1910 5.2961 5.2774 5.7207 3.4767 4.1599 6.0557 2.5162 1.4700 3.6938 2.2271 6.6154 1.3740 4.6055 4.1813 2.0386 4.0281 7.6210 5.3639 4.1418 2.0037 2.6693 1.8446 3.6656 2.0345 1.1800 1.0772 2.3884 1.4146 1.2821 3.3637 1.2909 1.1494 1.3798 1.2663 1.3512 1.4460 1.2047 1.3652 1.4443 1.5245 1.2931 1.2270 1.3845 1.3366 1.0754 1.0503 1.0484 1.0616 1.0506 1.0885 10.5797 1.0703 1.0813 1.0840 1.0846 1.0354 1.0358 1.0560 1.0862 1.0876 1.1071 1.0948 1.0999 1.0998 1.1004 1.1010 1.0660 1.0670 0.0027 0.0042 0.0051 0.0055 0.0150 0.0269 0.0486 0.0395 0.0697 0.0181 0.1182 0.0889 0.0356 0.1076 0.1779 0.1610 0.4410 0.2107 0.2763 0.2987 0.2969 0.3067 0.3760 0.3924 0.1723 0.4481 0.5845 0.5406 0.7443 0.2332 1.1982 1.3183 1.7219 1.5260 1.6265 1.7557 1.9726 1.3417 1.7320 2.7471 1.2193 0.7434 1.9011 1.1723 3.6790 0.7865 2.6622 2.4760 1.2199 2.4436 4.6460 3.4297 2.6777 1.3909 1.9624 1.3824 2.7951 1.5801 0.9499 0.8883 2.0700 1.2821 1.1753 3.0878 1.2075 1.0935 1.3352 1.2529 1.3514 1.4845 1.2468 1.4599 1.5745 1.6700 1.4524 1.4017 1.6076 1.5858 1.3023 1.2969 1.3064 1.3458 1.3468 1.4007 17.1767 5.5052 5.6453 5.6878 5.7219 5.4935 5.5090 5.6665 5.8967 5.9077 6.2045 6.1497 6.2284 6.2608 6.2714 6.3258 7.4352 7.5927 9.9463 9.8416 5.4122 4.2274 1.8610 10.2538 1.5751 1.7896 1.7870 0.0213 7.2457 5.7351 1.1849 4.4836 2.8548 0.9799 4.9994 0.7612 12.3358 13.6129 27.3768 4.6728 8.7025 8.1060 143.4280 34.6889 28.2111 10.1272 11.3646 164.2033 3.7903 6.4234 8.8864 15.3661 11.7615 40.3473 22.8585 35.3303 14.9665 1.6802 24.0846 0.1417 42.7856 4.4244 206.2309 4.7703 14.5151 28.8863 8.7168 147.8054 245.8469 113.0063 38.9267 45.3673 29.4796 15.8019 360.1122 6.0998 1.0493 1.7153 134.4178 19.6855 4.8120 50.5727 1.2810 10.4408 3.0419 5.5215 4.5553 0.3502 6.2419 13.2284 12.5059 4.1976 47.3039 31.6431 10.0045 95.5398 21.9346 2.1469 2.5112 2.4072 15.0734 5.9729 159.9463 36.8058 9.0198 19.7750 74.9558 8.7421 14.9686 14.4060 17.1404 31.7516 6.9787 25.1524 2.2022 25.0428 21.8833 13.5791 96.1218 72.4436 9 8 8 8 8 8 8 8 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 -0.04 0.23 -0.12 0.03 0.00 0.01 -0.05 -0.06 -0.07 -0.03 -0.05 -0.03 0.02 -0.05 0.02 0.09 -0.03 0.15 -0.03 -0.07 0.08 -0.06 0.13 -0.05 0.01 -0.05 0.03 0.01 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