Gaussian 09 GINC-KIMIK2019 CBGUSER 000287437 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:17,16,15,14,12,11,9,7,5,3,4,6,8,13,10,2,1/CRV:3.3,5.3,15.3,16.1/rA:45OO1CCCCCCCC3CC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;;s9;s1s11;s11;s12;s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s13;s14;s14;s16;s16;s16;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21610.inp" -scrdir="/scratch/" chk=000287437.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 000287437 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 10 13 10 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 12 30 31 13 14 32 33 15 34 35 36 16 37 38 17 42 39 40 41 43 44 45 1.3792 1.4605 1.2076 1.5348 1.5341 1.1072 1.1075 1.5331 1.1075 1.1073 1.5345 1.1068 1.1082 1.5328 1.1105 1.1082 1.5365 1.1073 1.1072 1.5027 1.1122 1.1118 1.5001 1.1113 1.1087 1.5254 1.5333 1.1078 1.1102 1.3367 1.0898 1.104 1.1044 1.5266 1.108 1.1086 1.4921 1.0904 1.0966 1.096 1.0961 1.0991 1.099 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 10 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 12 12 30 1 1 2 13 13 13 14 14 32 9 9 15 1 1 1 11 11 35 11 11 11 16 16 37 12 12 17 14 14 14 39 39 40 15 15 15 43 43 44 1 3 3 3 3 3 3 4 4 4 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 12 30 31 30 31 31 2 8 8 14 32 33 32 33 33 15 34 34 11 35 36 35 36 36 16 37 38 37 38 38 17 42 42 39 40 41 40 41 41 43 44 45 44 45 45 118.2876 111.3431 109.9392 109.8679 109.9143 109.8722 105.7535 111.1799 109.7478 109.8325 110.0479 110.066 105.8283 111.4917 110.0878 110.1424 109.8313 109.5282 105.5908 111.2278 110.3264 110.1756 109.5954 109.8421 105.5175 111.9432 109.9294 109.8731 109.8847 109.2278 105.7953 110.9524 110.6768 110.9385 108.4586 110.3612 105.281 112.4292 109.2957 109.6436 108.6046 111.2392 105.3647 121.8767 108.1691 129.9534 111.1263 109.7731 109.5121 110.4571 110.2275 105.5959 123.3287 114.8079 121.8614 109.1488 108.9114 101.1917 112.7034 113.3708 110.8162 111.4846 110.0306 109.8494 109.6667 109.6029 106.0603 123.5476 121.9077 114.5445 111.59 111.1795 111.7072 107.3544 107.3378 107.4378 110.9302 110.9573 113.0242 107.3185 107.1629 107.1739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 13 13 10 10 10 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 28 28 29 29 7 7 30 30 31 31 14 14 14 32 32 32 33 33 33 13 13 13 32 32 32 33 33 33 9 9 34 34 11 11 11 37 37 37 38 38 38 12 12 12 42 42 42 1 1 1 1 1 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 10 10 13 13 13 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 2 8 11 35 36 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 12 30 31 12 30 31 12 30 31 1 2 1 2 1 2 15 34 15 34 15 34 1 35 36 1 35 36 1 35 36 16 37 38 16 37 38 16 37 38 17 42 17 42 39 40 41 39 40 41 39 40 41 43 44 45 43 44 45 -1.6095 178.09 -80.9576 42.4672 159.2568 179.9314 57.9454 -58.0021 -58.0115 -179.9974 64.0551 57.9764 -64.0095 -179.957 -179.8595 57.9854 -58.0516 58.069 -64.0862 179.8768 -57.907 179.9379 63.9008 179.7448 -58.4138 57.6942 -58.4438 63.3976 179.5056 57.8139 179.6553 -64.2368 179.6315 57.2113 -58.8245 -58.0656 179.5142 63.4784 57.4689 -64.9513 179.0129 175.6904 55.2333 -61.2555 53.425 -67.0321 176.479 -62.0657 177.4772 60.9883 -67.3819 171.9409 56.9136 55.0638 -65.6135 179.3593 170.7035 50.0262 -65.001 147.342 -32.9908 -90.8943 88.7729 23.9557 -156.3771 134.8671 -45.6415 -104.0588 75.4326 11.4583 -169.0503 -170.2923 68.5643 -58.3375 -47.8077 -168.9511 64.1471 67.691 -53.4524 179.6457 -179.5997 58.4987 -57.9035 58.3122 -63.5893 -179.9916 -57.9998 -179.9013 63.6964 178.9587 -0.8971 -0.4977 179.6465 60.0169 179.842 -60.1478 -177.8713 -58.0463 61.9639 -61.822 58.0031 178.0133 -119.6711 121.1341 0.7147 60.1943 -59.0004 -179.4199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 270 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 45 45 45 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= 12561 NPrTT= 61866 LenC2= 9244 LenP2D= 28578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.57D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00166 0.00286 0.00302 0.00309 0.00318 0.00322 0.00337 0.00355 0.00369 0.00419 0.00871 0.00994 0.01662 0.01720 0.02059 0.02926 0.03381 0.03415 0.03453 0.03469 0.03520 0.03564 0.03649 0.03754 0.04052 0.04496 0.04752 0.04764 0.04779 0.04786 0.04806 0.04823 0.04862 0.05107 0.05274 0.05412 0.05513 0.05532 0.05573 0.07196 0.07282 0.08154 0.08283 0.08307 0.08360 0.08383 0.08434 0.08489 0.09521 0.09550 0.11773 0.12038 0.12150 0.12171 0.12233 0.12269 0.12290 0.12320 0.12936 0.13193 0.13727 0.15189 0.15991 0.15999 0.16002 0.16003 0.16012 0.16062 0.16081 0.21668 0.21857 0.21905 0.21912 0.21929 0.21940 0.21973 0.21991 0.22098 0.22160 0.22967 0.23555 0.24947 0.25647 0.27461 0.28793 0.28990 0.29018 0.29038 0.29103 0.29189 0.29638 0.30016 0.30987 0.32141 0.32358 0.32398 0.32442 0.32499 0.32566 0.32647 0.32755 0.32772 0.32793 0.32804 0.32826 0.32844 0.32870 0.32885 0.32890 0.32896 0.32908 0.32953 0.33079 0.33234 0.33362 0.33702 0.33816 0.33866 0.34000 0.34094 0.34123 0.34401 0.34799 0.35029 0.36257 0.47344 0.58812 0.89162 RFO step: Lambda=-1.45768256D-08. 1 2 0.00105174 0.00000055 0.00000031 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.64758 2.82552 2.36805 2.92021 2.91948 2.09837 2.09789 2.91794 2.09848 2.09834 2.91872 2.09894 2.09492 2.91629 2.09069 2.09399 2.93783 2.09802 2.09639 2.87193 2.09780 2.08771 2.86506 2.09872 2.09457 2.89990 2.92404 2.09287 2.09099 2.56817 2.08450 2.08868 2.08411 2.91775 2.09620 2.09529 2.85966 2.08213 2.08990 2.08862 2.09041 2.09347 2.09363 2.08742 2.03268 1.97791 1.90593 1.90654 1.90925 1.90676 1.85330 1.96992 1.90642 1.90530 1.90983 1.91402 1.85477 1.97226 1.90856 1.91380 1.90365 1.90746 1.85436 1.96094 1.92142 1.91295 1.90351 1.90862 1.85324 1.98296 1.90830 1.90643 1.90372 1.90233 1.85581 1.97266 1.91333 1.95044 1.87103 1.89944 1.85136 1.97821 1.88948 1.91192 1.90333 1.91513 1.86200 2.14867 1.92907 2.20541 1.94833 1.90702 1.90525 1.91450 1.91198 1.87527 2.19208 2.01951 2.07160 1.94043 1.89641 1.81144 1.93679 1.94958 1.92492 1.96046 1.91152 1.90899 1.91136 1.91001 1.85871 2.18558 2.06791 2.02969 1.93563 1.94341 1.93784 1.88234 1.87968 1.88238 1.94209 1.94216 1.94395 1.86166 1.88478 1.88587 -0.04368 3.09001 -1.49876 0.63761 2.68608 3.12645 0.99776 -1.02350 -1.02373 3.13078 1.10951 0.99619 -1.13249 3.12943 3.10893 0.98504 -1.04170 0.97777 -1.14612 3.11033 -1.04411 3.11518 1.08844 3.11472 -1.04328 0.98900 -1.04170 1.08348 3.11577 0.98638 3.11156 -1.13934 3.10736 0.97627 -1.04790 -1.04917 3.10293 1.07875 0.97126 -1.15983 3.09918 3.04459 0.95859 -1.08883 0.90924 -1.17676 3.05900 -1.11041 3.08678 1.03935 -1.18594 2.98338 0.95928 0.94769 -1.16618 3.09291 2.96705 0.85318 -1.17091 2.71454 -0.43528 -1.45846 1.67491 0.53679 -2.61302 2.13838 -1.00435 -2.03875 1.10170 -0.00507 3.13538 -3.08108 1.08927 -1.06657 -0.96038 -3.07322 1.05413 1.08578 -1.02706 3.10028 3.13905 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-0.00005 -0.00004 -0.00009 -0.00008 -0.00008 0.00033 0.00034 0.00031 0.00040 0.00040 0.00038 -0.00022 0.00014 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00004 -0.00002 -0.00005 -0.00002 -0.00002 0.00002 0.00001 0.00004 -0.00002 0.00003 0.00012 -0.00005 0.00003 -0.00004 -0.00009 -0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00005 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00005 0.00003 -0.00007 -0.00012 0.00008 0.00006 0.00002 0.00001 0.00004 -0.00002 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0.00007 0.00008 0.00007 0.00045 0.00046 0.00043 0.00047 0.00047 0.00045 2.64737 2.82566 2.36808 2.92021 2.91949 2.09837 2.09789 2.91793 2.09848 2.09834 2.91872 2.09894 2.09492 2.91624 2.09069 2.09399 2.93783 2.09802 2.09639 2.87203 2.09779 2.08773 2.86508 2.09872 2.09457 2.89985 2.92406 2.09287 2.09099 2.56816 2.08450 2.08869 2.08411 2.91772 2.09621 2.09528 2.85966 2.08213 2.08990 2.08862 2.09041 2.09348 2.09362 2.08742 2.03267 1.97790 1.90594 1.90655 1.90927 1.90675 1.85329 1.96995 1.90640 1.90530 1.90983 1.91402 1.85476 1.97229 1.90857 1.91378 1.90365 1.90744 1.85436 1.96095 1.92141 1.91297 1.90355 1.90860 1.85319 1.98294 1.90828 1.90645 1.90372 1.90237 1.85579 1.97269 1.91345 1.95038 1.87106 1.89940 1.85127 1.97820 1.88951 1.91194 1.90331 1.91513 1.86196 2.14870 1.92910 2.20536 1.94835 1.90704 1.90524 1.91451 1.91197 1.87525 2.19208 2.01947 2.07164 1.94046 1.89633 1.81132 1.93687 1.94963 1.92494 1.96047 1.91156 1.90896 1.91135 1.91002 1.85870 2.18560 2.06794 2.02964 1.93566 1.94343 1.93784 1.88231 1.87966 1.88237 1.94207 1.94217 1.94399 1.86165 1.88475 1.88587 -0.04377 3.08995 -1.49886 0.63758 2.68597 3.12632 0.99763 -1.02361 -1.02384 3.13065 1.10942 0.99608 -1.13262 3.12933 3.10905 0.98513 -1.04159 0.97788 -1.14604 3.11042 -1.04400 3.11526 1.08854 3.11465 -1.04329 0.98893 -1.04177 1.08347 3.11570 0.98629 3.11154 -1.13942 3.10705 0.97599 -1.04816 -1.04945 3.10268 1.07852 0.97096 -1.16010 3.09893 3.04479 0.95864 -1.08872 0.90940 -1.17674 3.05909 -1.11020 3.08684 1.03948 -1.18586 2.98345 0.95937 0.94773 -1.16615 3.09295 2.96710 0.85322 -1.17087 2.71599 -0.43379 -1.45682 1.67659 0.53832 -2.61145 2.13908 -1.00368 -2.03802 1.10241 -0.00438 3.13604 -3.08148 1.08889 -1.06707 -0.96075 -3.07356 1.05366 1.08539 -1.02742 3.09980 3.13861 1.01072 -1.02019 1.02221 -1.10568 -3.13659 -1.03217 3.12313 1.09222 3.13305 -0.00593 -0.00734 3.13687 1.04565 -3.14130 -1.04353 -3.10952 -1.01329 1.08448 -1.07813 1.01810 3.11587 -2.10075 2.10884 0.00330 1.03828 -1.03531 -3.14085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000006 0.003896 0.001052 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.955366e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 10 13 10 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 12 30 31 13 14 32 33 15 34 35 36 16 37 38 17 42 39 40 41 43 44 45 1.401 1.4952 1.2531 1.5453 1.5449 1.1104 1.1102 1.5441 1.1105 1.1104 1.5445 1.1107 1.1086 1.5432 1.1063 1.1081 1.5546 1.1102 1.1094 1.5198 1.1101 1.1048 1.5161 1.1106 1.1084 1.5346 1.5473 1.1075 1.1065 1.359 1.1031 1.1053 1.1029 1.544 1.1093 1.1088 1.5133 1.1018 1.1059 1.1052 1.1062 1.1078 1.1079 1.1046 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 10 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 12 12 30 1 1 2 13 13 13 14 14 32 9 9 15 1 1 1 11 11 35 11 11 11 16 16 37 12 12 17 14 14 14 39 39 40 15 15 15 43 43 44 1 3 3 3 3 3 3 4 4 4 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 12 30 31 30 31 31 2 8 8 14 32 33 32 33 33 15 34 34 11 35 36 35 36 36 16 37 38 37 38 38 17 42 42 39 40 41 40 41 41 43 44 45 44 45 45 116.4638 113.3257 109.2018 109.2369 109.3922 109.2496 106.1863 112.8682 109.2301 109.1659 109.4251 109.6652 106.2707 113.002 109.3524 109.6529 109.0714 109.2891 106.2473 112.3537 110.089 109.6041 109.0631 109.3559 106.1828 113.6154 109.3376 109.2303 109.075 108.9956 106.3301 113.0253 109.6256 111.7519 107.2022 108.8299 106.0749 113.3432 108.259 109.5451 109.0526 109.7288 106.6845 123.1098 110.5278 126.3607 111.6313 109.2643 109.1626 109.6929 109.5484 107.4453 125.5968 115.7093 118.6938 111.1786 108.6561 103.7879 110.9701 111.7026 110.2897 112.3262 109.5219 109.3769 109.5129 109.4357 106.4963 125.2245 118.4825 116.2929 110.9035 111.3494 111.0302 107.8501 107.6975 107.8526 111.2736 111.2775 111.3803 106.665 107.9898 108.0525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 13 13 10 10 10 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 28 28 29 29 7 7 30 30 31 31 14 14 14 32 32 32 33 33 33 13 13 13 32 32 32 33 33 33 9 9 34 34 11 11 11 37 37 37 38 38 38 12 12 12 42 42 1 1 1 1 1 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 10 10 13 13 13 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 2 8 11 35 36 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 12 30 31 12 30 31 12 30 31 1 2 1 2 1 2 15 34 15 34 15 34 1 35 36 1 35 36 1 35 36 16 37 38 16 37 38 16 37 38 17 42 17 42 39 40 41 39 40 41 39 40 41 43 44 45 43 44 -2.5027 177.0445 -85.8726 36.5325 153.9009 179.1323 57.1677 -58.6421 -58.6552 179.3802 63.5704 57.0774 -64.8871 179.3031 178.1288 56.4387 -59.685 56.0224 -65.6678 178.2085 -59.8234 178.4865 62.3628 178.4604 -59.7757 56.6655 -59.6849 62.0791 178.5202 56.5154 178.2794 -65.2794 178.0385 55.9364 -60.0404 -60.1132 177.7846 61.8079 55.6489 -66.4533 177.5699 174.4423 54.9232 -62.3856 52.0957 -67.4234 175.2677 -63.6217 176.8593 59.5504 -67.9491 170.935 54.9629 54.2985 -66.8174 177.2104 169.9997 48.8837 -67.0884 155.5315 -24.9394 -83.5637 95.9654 30.7559 -149.7151 122.5201 -57.5452 -116.8118 63.1228 -0.2904 179.6443 -176.5328 62.4105 -61.1101 -55.0256 -176.0823 60.3971 62.2104 -58.8462 177.6332 179.8544 57.9359 -58.4272 58.5956 -63.3228 -179.686 -59.1132 178.9683 62.6052 179.5145 -0.3347 -0.4184 179.7324 59.9082 -179.9866 -59.7928 -178.1682 -58.063 62.1308 -61.7767 58.3285 178.5224 -120.3899 120.8016 0.1646 59.4622 -59.3463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,16,15,14,12,11,9,7,5,3,4,6,8,13,10,2,1/CRV:3.3,5.3,15.3,16.1/rA:45OO1CCCCCCCC3CC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;;s9;s1s11;s11;s12;s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s13;s14;s14;s16;s16;s16;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262628 0.000000 6.103105 5.348653 0.000000 4.818156 4.423781 1.534773 0.000000 7.337087 6.777634 1.534105 2.534335 0.000000 3.616524 2.944681 2.531075 1.533144 3.895851 0.000000 8.621197 7.837896 2.536325 3.900309 1.534468 5.067398 0.000000 2.335116 2.459109 3.893880 2.530145 5.064475 1.532767 6.391692 0.000000 9.875304 9.236087 3.907710 5.079442 2.545126 6.401399 1.536535 7.609579 0.000000 1.379159 1.207616 5.031045 3.860509 6.355853 2.500974 7.566964 1.502726 8.883390 0.000000 2.433356 3.210387 8.129770 6.878281 9.398641 5.614840 10.657242 4.378329 11.934725 3.136294 0.000000 10.251977 9.580960 4.490339 5.460505 3.102454 6.836578 2.523915 7.925236 1.500109 9.233561 12.158816 0.000000 1.460471 2.721701 7.385898 6.185313 8.692702 4.868355 9.915898 3.716703 11.223220 2.438058 1.525366 11.617331 0.000000 3.791778 4.468143 9.584227 8.372054 10.888907 7.060068 12.116254 5.874033 13.422127 4.563574 1.533284 13.669929 2.522626 0.000000 10.800088 10.338884 5.387947 6.110297 3.921406 7.574793 3.668771 8.491498 2.498145 9.879453 12.702563 1.336738 12.208085 14.231140 0.000000 4.957095 5.407073 10.481602 9.252806 11.740593 8.006471 12.982748 6.804351 14.253550 5.578615 2.529023 14.362867 3.881447 1.526579 14.880510 0.000000 11.458803 10.974173 6.382782 6.945113 5.029384 8.370661 4.916637 9.165377 3.892009 10.535199 13.188927 2.493545 12.851921 14.713669 1.492110 15.227345 0.000000 6.183690 5.445962 1.107191 2.177243 2.176338 2.762794 2.769068 4.187338 4.203179 5.170192 8.306050 5.083063 7.395354 9.699036 6.043123 10.715468 7.175196 0.000000 6.354208 5.219205 1.107516 2.176574 2.176042 2.761537 2.767256 4.188759 4.197884 5.134816 8.161397 4.610662 7.540304 9.586870 5.635320 10.397426 6.497647 1.765872 0.000000 5.086033 4.706339 2.175023 1.107503 2.763142 2.177438 4.190742 2.767289 5.194498 4.137309 6.932954 5.264853 6.462857 8.458036 5.781278 9.182610 6.408206 3.093219 2.538265 0.000000 4.868730 4.955182 2.175986 1.107337 2.764846 2.177544 4.193886 2.762484 5.200666 4.179033 7.100469 5.684959 6.290801 8.582822 6.180970 9.539211 7.095706 2.540631 3.093484 1.766851 0.000000 7.372979 7.138299 2.178240 2.768271 1.106768 4.194227 2.175277 5.186882 2.777829 6.556724 9.564671 3.480046 8.770696 11.054070 4.027870 11.969584 5.232413 2.543358 3.094821 3.088442 2.536479 0.000000 7.518452 6.968685 2.179979 2.770205 1.108155 4.195319 2.172420 5.190230 2.768925 6.530826 9.441425 2.744477 8.895034 10.957781 3.385866 11.687938 4.257056 3.096632 2.543202 2.536054 3.092051 1.764144 0.000000 4.020725 2.695732 2.772930 2.183282 4.199554 1.110547 5.196361 2.173580 6.591633 2.698232 5.652955 6.924274 5.093404 7.055883 7.760193 7.887539 8.465000 3.096651 2.539501 2.545586 3.101180 4.744293 4.402918 0.000000 3.751743 3.114345 2.763911 2.179608 4.193019 1.108221 5.189009 2.175009 6.587910 2.769443 5.866256 7.241559 4.882217 7.213837 8.056717 8.308762 8.992011 2.532178 3.083819 3.097745 2.547890 4.398992 4.739256 1.766349 0.000000 8.795470 7.744020 2.762642 4.191483 2.176913 5.180968 1.107275 6.571353 2.178156 7.630961 10.676610 2.744269 10.025495 12.113089 4.034937 12.910606 5.077524 3.083471 2.530706 4.390173 4.732536 3.093072 2.542197 5.070200 5.358693 0.000000 8.686086 7.915316 2.774570 4.200427 2.176162 5.195464 1.107235 6.581769 2.169671 7.669087 10.801407 3.463431 9.931523 12.216766 4.568210 13.182079 5.902246 2.545867 3.100855 4.737694 4.396409 2.535225 3.090971 5.386705 5.078043 1.766202 0.000000 2.845014 2.974367 4.190588 2.753636 5.175817 2.188654 6.572731 1.112190 7.680546 2.133892 4.476740 7.786023 4.169575 6.009981 8.245068 6.725342 8.753894 4.732040 4.403925 2.525579 3.059603 5.346671 5.061300 2.570641 3.103907 6.708607 6.937200 0.000000 2.384908 3.288468 4.223682 2.805274 5.229456 2.191684 6.615397 1.111803 7.737254 2.157988 4.678533 8.134565 3.835070 6.125369 8.600079 7.152445 9.340973 4.409698 4.762498 3.145741 2.577065 5.113294 5.422466 3.105349 2.536483 6.967685 6.740813 1.767727 0.000000 10.756133 10.009521 4.702714 6.002130 3.495524 7.231718 2.173593 8.520483 1.111325 9.731272 12.816687 2.132863 12.068230 14.282930 3.103520 15.137890 4.421942 4.834954 4.883277 6.191601 6.155609 3.751829 3.812555 7.359676 7.319816 2.546104 2.435133 8.651942 8.672050 0.000000 9.895345 9.498939 4.197964 5.192268 2.767137 6.581591 2.176121 7.683961 1.108696 9.021995 12.058628 2.164379 11.277874 13.549711 2.646236 14.434922 4.135880 4.403987 4.736066 5.363778 5.074528 2.538092 3.077485 6.946288 6.717935 3.094193 2.535976 7.786908 7.651366 1.765554 0.000000 2.592071 3.758011 8.190875 6.827679 9.340714 5.737702 10.685175 4.345194 11.872878 3.399992 1.107778 12.009290 2.167302 2.182987 12.444169 2.773885 12.857689 8.471416 8.291105 6.752547 6.970343 9.447491 9.288449 5.872523 6.131698 10.758544 10.909777 4.228917 4.534059 12.811825 11.948315 0.000000 2.746655 2.693438 7.744083 6.580440 9.042514 5.287128 10.241627 4.209365 11.544420 2.936342 1.110159 11.705291 2.165735 2.181851 12.301847 2.768826 12.738051 7.984111 7.636537 6.570586 6.969651 9.331638 9.038236 5.120129 5.630889 10.155994 10.434331 4.219162 4.761311 12.402709 11.765053 1.766605 0.000000 10.250851 9.369684 4.518390 5.535526 3.366022 6.790141 2.738835 7.921998 2.193145 9.142627 12.020071 1.089808 11.565528 13.513339 2.124271 14.137279 2.755021 5.186580 4.374240 5.265974 5.959909 4.023870 2.903098 6.702692 7.252824 2.507128 3.737005 7.737758 8.276068 2.628456 3.101406 11.909871 11.476562 0.000000 2.096861 2.486747 7.358142 6.328069 8.759586 4.889142 9.864313 4.025623 11.247139 2.608534 2.201217 11.723338 1.103963 2.878987 12.419739 4.273814 13.126383 7.252478 7.430858 6.725719 6.526107 8.906498 9.053893 4.992010 4.726789 9.911637 9.795338 4.642390 4.272618 12.020602 11.357671 3.101476 2.501160 11.629002 0.000000 1.994724 3.719904 7.966288 6.726786 9.209937 5.509231 10.464633 4.305494 11.727151 3.245196 2.209776 12.178288 1.104447 2.807485 12.713007 4.234205 13.399465 7.913046 8.244168 7.053491 6.660873 9.164632 9.453662 5.898540 5.432573 10.671645 10.431658 4.796273 4.143560 12.583058 11.685788 2.580737 3.113422 12.211228 1.818001 0.000000 4.045536 5.159849 10.076997 8.813164 11.344090 7.550011 12.610958 6.288609 13.887073 5.064038 2.177677 14.184988 2.761242 1.107953 14.698997 2.167132 15.221302 10.143372 10.186538 8.944130 8.892570 11.408283 11.448592 7.688354 7.637871 12.693276 12.672699 6.476479 6.350670 14.763884 13.932776 2.547447 3.100287 14.103385 3.241431 2.588612 0.000000 4.140281 4.436998 9.709776 8.616066 11.092628 7.206142 12.229793 6.189034 13.599965 4.758131 2.175806 13.921683 2.753925 1.108552 14.572281 2.166762 15.114459 9.732095 9.653628 8.801240 8.885307 11.305482 11.239815 7.122685 7.233989 12.179081 12.257809 6.464588 6.508765 14.402676 13.768710 3.099117 2.543616 13.732558 2.664490 3.115562 1.770882 0.000000 5.162701 5.165113 10.240089 9.088539 11.513325 7.833397 12.699241 6.749625 13.984631 5.518511 2.798150 14.037790 4.209802 2.182890 14.596953 1.096620 14.895171 10.520949 10.045090 8.968128 9.496337 11.839724 11.421227 7.567999 8.194885 12.538475 12.937316 6.611080 7.257497 14.844919 14.246814 3.134095 2.582335 13.734483 4.467411 4.796347 3.091633 2.534541 0.000000 5.890064 6.341020 11.503756 10.293978 12.787212 9.014511 14.012514 7.831738 15.302785 6.561195 3.488106 15.435686 4.693077 2.177280 15.966807 1.095975 16.321177 11.695788 11.412637 10.255742 10.567918 13.010795 12.759008 8.889512 9.256631 13.933189 14.180593 7.798267 8.148913 16.174061 15.482637 3.784886 3.778905 15.204913 4.978853 4.913617 2.504656 2.503700 1.766557 0.000000 5.088689 5.797426 10.588985 9.276008 11.755991 8.151083 13.066652 6.841801 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13235 0.85931 0.94879 0.88231 1.00466 1.24259 1.19456 0.16954 0.45935 0.35735 1.13244 0.85924 0.97276 0.83065 1.28670 1.03244 1.09799 0.41154 0.34723 0.23757 1.17429 0.81421 0.72380 0.61397 0.86776 0.89307 0.90174 0.04460 0.16368 0.17979 1.17428 0.81421 0.72382 0.61302 0.86625 0.89418 0.90247 0.04636 0.16240 0.17935 1.17428 0.81421 0.72439 0.60973 0.86453 0.89982 0.89921 0.03941 0.16896 0.17721 1.17427 0.81425 0.72314 0.61630 0.85713 0.89355 0.91468 0.05501 0.16066 0.18200 1.17430 0.81422 0.72408 0.62088 0.86014 0.89669 0.90159 0.05073 0.18134 0.18447 1.17422 0.81416 0.72420 0.65124 0.86048 0.90898 0.92543 0.08326 0.18395 0.20179 1.17427 0.81419 0.72531 0.64562 0.88218 0.88586 0.90811 0.13543 0.11987 0.18435 1.17458 0.81386 0.80650 0.22948 0.89338 0.74837 0.82845 0.04966 0.14811 0.07998 1.17427 0.81426 0.72753 0.59983 0.87499 0.87934 0.91964 0.07292 0.11711 0.16877 1.17444 0.81409 0.75834 0.44718 0.79078 0.89573 0.91032 0.20428 0.03494 0.12477 1.17442 0.81412 0.75007 0.61481 0.69125 0.93555 0.96315 0.03956 0.13608 0.19671 1.17427 0.81430 0.72374 0.60622 0.86170 0.89245 0.90957 0.08334 0.12671 0.16384 1.17443 0.81417 0.75644 0.46303 0.78991 0.89331 0.91642 0.21818 0.03720 0.13004 1.17422 0.81435 0.72644 0.67484 0.91622 0.89103 0.91213 0.21269 0.16920 0.21006 1.17420 0.81434 0.72838 0.69524 0.92093 0.89557 0.92101 0.21642 0.15819 0.22078 0.51498 0.29051 0.51469 0.28769 0.51478 0.28945 0.51527 0.28862 0.51514 0.29305 0.51385 0.26958 0.51050 0.26280 0.51359 0.27819 0.51536 0.28922 0.51577 0.28074 0.50555 0.26048 0.50617 0.24638 0.51131 0.28169 0.51326 0.28379 0.51137 0.28414 0.51030 0.25773 0.52045 0.24590 0.51178 0.26572 0.51580 0.26550 0.51454 0.28999 0.51371 0.28447 0.51424 0.26750 0.51522 0.26459 0.51469 0.27120 0.52075 0.24951 0.51105 0.26781 0.51144 0.26842 0.51378 0.26220 0.1618 0.6965 -1.3202 1.5014 -98.4645 -105.2783 -108.6063 0.5875 -3.6338 2.4612 5.6519 -1.1619 -4.4899 0.5875 -3.6338 2.4612 114.8046 -16.8886 15.0359 -9.3365 4.7998 -23.9108 -18.7455 -3.5022 1.7003 7.2037 -16457.0592 -1017.8571 -373.3594 -32.7414 89.3558 94.7375 -36.4890 79.2313 -26.6031 -2908.0887 -2841.7941 -239.7266 -2.6935 21.6310 34.5253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,16,15,14,12,11,9,7,5,3,4,6,8,13,10,2,1/CRV:3.3,5.3,15.3,16.1/rA:45OO1CCCCCCCC3CC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;;s9;s1s11;s11;s12;s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s13;s14;s14;s16;s16;s16;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334798 0.000000 6.269652 5.383247 0.000000 4.946016 4.440580 1.545308 0.000000 7.520385 6.833716 1.544924 2.581738 0.000000 3.737326 2.941442 2.574255 1.544105 3.959119 0.000000 8.828089 7.911307 2.576276 3.960691 1.544522 5.150446 0.000000 2.401225 2.477529 3.948267 2.564838 5.146548 1.543237 6.488399 0.000000 10.110045 9.335794 3.972255 5.175207 2.593497 6.512913 1.554634 7.740002 0.000000 1.401041 1.253120 5.127721 3.923904 6.470130 2.554596 7.703917 1.519762 9.046645 0.000000 2.499677 3.363220 8.293436 7.017719 9.575123 5.749808 10.856260 4.508598 12.153740 3.242266 0.000000 10.504357 9.710106 4.577782 5.599916 3.187001 6.978074 2.565815 8.103547 1.516125 9.427841 12.378058 0.000000 1.495201 2.767467 7.555839 6.318311 8.882788 4.986132 10.128971 3.792601 11.465557 2.462843 1.534562 11.862661 0.000000 3.874654 4.522084 9.706923 8.488980 11.037179 7.154464 12.272334 5.989305 13.608231 4.628297 1.547338 13.850830 2.549463 0.000000 10.875119 10.308480 5.352119 6.097555 3.894862 7.563500 3.674174 8.502827 2.558172 9.902066 12.728081 1.359018 12.279404 14.235945 0.000000 5.066544 5.546808 10.621132 9.393509 11.897609 8.134627 13.148114 6.968301 14.439538 5.705194 2.567749 14.540014 3.929023 1.544004 14.865168 0.000000 11.555939 10.976185 6.389870 6.986267 5.059918 8.398749 4.962330 9.228134 3.974288 10.592437 13.216640 2.551326 12.930630 14.714271 1.513264 15.201655 0.000000 6.377769 5.475944 1.110412 2.179384 2.181515 2.806181 2.791057 4.231986 4.259362 5.271660 8.506749 5.158029 7.603770 9.858888 6.033358 10.891999 7.201332 0.000000 6.499212 5.245696 1.110155 2.179649 2.179477 2.794212 2.818560 4.240429 4.256410 5.226535 8.289962 4.674380 7.674366 9.651376 5.567786 10.481484 6.459478 1.775593 0.000000 5.170555 4.731290 2.179793 1.110469 2.804176 2.181265 4.255087 2.806535 5.288215 4.188893 7.024648 5.409133 6.546658 8.532026 5.740341 9.280829 6.427276 3.095038 2.539508 0.000000 5.007171 4.971213 2.178903 1.110391 2.814679 2.184309 4.242138 2.785182 5.299929 4.233185 7.269310 5.843334 6.452337 8.755097 6.207553 9.732340 7.187249 2.529139 3.094473 1.776810 0.000000 7.554856 7.188409 2.181225 2.800458 1.110714 4.247372 2.177226 5.251532 2.835990 6.657659 9.752674 3.585301 8.974580 11.236495 4.043408 12.157041 5.308444 2.548891 3.096195 3.106716 2.575731 0.000000 7.687172 7.031737 2.183521 2.829677 1.108582 4.259304 2.178468 5.288815 2.803658 6.646813 9.593143 2.826747 9.060922 11.081542 3.308402 11.818932 4.253233 3.098524 2.527620 2.597035 3.167309 1.775287 0.000000 4.097390 2.680452 2.826887 2.186734 4.261642 1.106346 5.296892 2.172753 6.705988 2.738208 5.726186 7.051152 5.152350 7.062751 7.720669 7.931118 8.449792 3.162178 2.591768 2.533199 3.102364 4.793775 4.451411 0.000000 3.925637 3.094353 2.795680 2.181808 4.246825 1.108094 5.254737 2.177841 6.689049 2.832778 6.054287 7.367239 5.063105 7.358398 8.059639 8.482283 9.029594 2.569847 3.099365 3.097452 2.551897 4.454921 4.791130 1.770655 0.000000 8.987012 7.806808 2.789343 4.246861 2.180318 5.253615 1.110226 6.667631 2.185776 7.762750 10.852356 2.770444 10.209633 12.224809 4.025110 13.037410 5.103014 3.079586 2.574205 4.463883 4.775383 3.094053 2.550961 5.165640 5.399779 0.000000 8.903438 7.990302 2.819570 4.246770 2.178285 5.277924 1.109361 6.663654 2.184102 7.805922 11.025027 3.499520 10.167281 12.400304 4.597473 13.376957 5.963197 2.577495 3.175504 4.786613 4.414963 2.515146 3.092372 5.503096 5.147185 1.776482 0.000000 2.829624 3.013080 4.230150 2.771866 5.243299 2.182825 6.662699 1.110108 7.799659 2.130708 4.541641 7.959712 4.173460 6.076737 8.228743 6.847043 8.794867 4.761536 4.448722 2.553886 3.063286 5.387430 5.150610 2.556155 3.095648 6.811256 7.009650 0.000000 2.462227 3.285525 4.286881 2.860940 5.333904 2.205841 6.720486 1.104767 7.890056 2.148022 4.839209 8.348947 3.941407 6.300988 8.666699 7.371091 9.469956 4.453661 4.817728 3.213371 2.630596 5.206130 5.554619 3.104756 2.537828 7.067419 6.817057 1.769752 0.000000 10.971280 10.082782 4.746527 6.074098 3.524196 7.319122 2.175365 8.625629 1.110593 9.872167 13.019495 2.152059 12.290622 14.443935 3.239914 15.302516 4.562458 4.861049 4.932168 6.272214 6.223741 3.785614 3.841683 7.460514 7.388957 2.544438 2.425271 8.753969 8.791348 0.000000 10.134660 9.602548 4.262594 5.279093 2.805229 6.693410 2.190523 7.804462 1.108398 9.181640 12.287733 2.159104 11.538909 13.767066 2.682056 14.643936 4.194861 4.482314 4.791242 5.428705 5.170054 2.594492 3.082646 7.055756 6.838437 3.101223 2.562519 7.879326 7.800554 1.780111 0.000000 2.705565 4.031065 8.488471 7.106035 9.655850 6.003918 11.020756 4.612472 12.231484 3.618539 1.107500 12.385400 2.168611 2.185350 12.618395 2.803671 13.046488 8.789433 8.562789 6.997153 7.265456 9.761827 9.592412 6.084993 6.427536 11.082101 11.253948 4.451708 4.817111 13.154203 12.302719 0.000000 2.760631 2.872687 7.817939 6.619763 9.111231 5.346786 10.345856 4.260128 11.652203 3.012488 1.106505 11.801259 2.166557 2.182746 12.187083 2.805129 12.616344 8.106121 7.687364 6.551607 7.028092 9.403008 9.071383 5.134641 5.755193 10.247917 10.575317 4.191051 4.828067 12.503774 11.873006 1.784847 0.000000 10.690968 9.685583 4.774385 5.865930 3.609567 7.117506 2.884116 8.302060 2.228541 9.532539 12.423415 1.103072 11.985505 13.858503 2.122079 14.484909 2.774498 5.396987 4.608745 5.625543 6.296290 4.263279 3.181667 7.017640 7.539726 2.639375 3.847524 8.131389 8.682769 2.588966 3.124328 12.483674 11.764251 0.000000 2.124754 2.438361 7.497509 6.422938 8.917980 4.966914 10.049478 4.051642 11.460323 2.583659 2.188733 11.927494 1.105283 2.830484 12.459492 4.261366 13.164044 7.438980 7.530072 6.768188 6.652900 9.084914 9.180143 5.011513 4.877168 10.059945 10.014126 4.602911 4.327908 12.214307 11.599339 3.095258 2.510152 11.994965 0.000000 2.058627 3.755492 8.214154 6.941637 9.493106 5.687400 10.763143 4.437269 12.068683 3.287698 2.196102 12.527962 1.102865 2.829991 12.903142 4.263864 13.600081 8.195531 8.444890 7.221130 6.917255 9.471938 9.716561 6.004810 5.670521 10.931124 10.746360 4.860619 4.324982 12.899284 12.056199 2.531893 3.098125 12.725712 1.812006 0.000000 4.146782 5.199533 10.265430 9.000997 11.575556 7.692517 12.841418 6.449830 14.163560 5.138159 2.184457 14.468078 2.777278 1.109263 14.822751 2.181414 15.350567 10.358890 10.308973 9.098685 9.144616 11.681588 11.665534 7.734923 7.820094 12.871356 12.919433 6.601426 6.584320 15.008067 14.249043 2.539909 3.097811 14.544374 3.165595 2.603739 0.000000 4.182706 4.366553 9.718110 8.620953 11.124023 7.191561 12.266742 6.201426 13.665162 4.731609 2.182221 13.968805 2.778733 1.108779 14.453651 2.180056 14.981972 9.787065 9.594390 8.757755 8.955575 11.381861 11.238486 7.012465 7.279720 12.160523 12.333548 6.424957 6.590794 14.440820 13.878130 3.098300 2.530009 13.929515 2.605298 3.160120 1.777172 0.000000 5.242549 5.306159 10.298867 9.145050 11.572207 7.899888 12.774294 6.855034 14.064246 5.621969 2.831238 14.094710 4.253999 2.196706 14.446588 1.105926 14.722307 10.627352 10.054847 8.971737 9.599133 11.923846 11.442872 7.558529 8.316583 12.581741 13.053900 6.663107 7.408581 14.910442 14.342794 3.165120 2.616539 13.964769 4.471688 4.824811 3.106740 2.542373 0.000000 6.004172 6.435951 11.622424 10.423572 12.930016 9.122993 14.154622 7.986680 15.471276 6.668281 3.532327 15.593425 4.745286 2.201830 15.943380 1.105250 16.284984 11.850375 11.464162 10.346058 10.762020 13.195699 12.876884 8.901856 9.408114 14.025030 14.352697 7.917788 8.370727 16.315159 15.686150 3.819615 3.819901 15.521718 4.955790 4.955271 2.526291 2.526537 1.787177 0.000000 5.213697 6.013368 10.818021 9.504370 12.007296 8.359704 13.328277 7.080438 14.549512 5.969310 2.832385 14.589613 4.254105 2.198516 14.814807 1.106199 15.095641 11.158071 10.740629 9.304153 9.775287 12.210114 11.862297 8.235177 8.795581 13.271744 13.610519 6.832016 7.401947 15.461527 14.702005 2.615675 3.169579 14.578525 4.823173 4.480285 2.548132 3.107017 1.786209 1.787426 0.000000 10.865501 10.511228 5.532729 6.158545 4.015160 7.682433 3.949077 8.533057 2.779574 9.990956 12.829873 2.118752 12.311884 14.358192 1.101817 15.042565 2.231838 6.138200 5.950708 5.862374 6.069235 3.854190 3.555686 7.990977 8.133805 4.553823 4.733327 8.290253 8.555683 3.504093 2.438662 12.669403 12.374524 3.094532 12.543791 12.853829 14.872905 14.618652 14.699010 16.128097 14.950416 0.000000 12.589494 12.062463 7.392114 8.009438 5.999846 9.449636 5.788662 10.267295 4.608561 11.653422 14.274877 3.277604 13.980212 15.779560 2.175710 16.262444 1.107818 8.150431 7.501127 7.475118 8.141882 6.151742 5.264492 9.533255 10.053238 5.976348 6.718700 9.835780 10.460702 5.037520 4.715571 14.077974 13.691322 3.548070 14.229972 14.625093 16.399514 16.063883 15.792183 17.349504 16.131651 2.604015 0.000000 11.105377 10.676143 6.431603 6.784677 5.190520 8.183901 5.412454 8.848859 4.614246 10.220679 12.690819 3.279871 12.481111 14.194138 2.175821 14.622838 1.107899 7.332401 6.546335 6.096073 6.949491 5.373014 4.256478 8.267383 8.909416 5.602694 6.444742 8.311123 9.069078 5.363387 4.724619 12.443095 12.112686 3.548402 12.795952 13.131981 14.814467 14.532484 14.162654 15.714649 14.449543 2.603435 1.777259 0.000000 11.685438 10.906317 6.464848 7.146922 5.267419 8.460511 5.052611 9.358615 4.216886 10.640929 13.226576 2.701049 13.003109 14.688741 2.174605 15.123311 1.104615 7.301590 6.343879 6.565995 7.507958 5.724680 4.436835 8.367410 9.109682 4.949110 6.090669 8.915029 9.721795 4.701560 4.693827 13.113241 12.549571 2.460796 13.179330 13.742366 15.389381 14.907548 14.573242 16.190059 15.064650 3.137716 1.789781 1.790558 0.000000 1.1255895 0.0803924 0.0773509 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= 210 210 210 210 210 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 12561 NPrTT= 61866 LenC2= 9165 LenP2D= 28287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.66D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 209 209 209 209 209 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -737.333107681500 -737.418938171149 -0.085830489648 -737.700070377702 -0.281132206554 -736.565041920062 1.135028457640 -737.697727280836 -1.132685360774 -737.827309078699 -0.129581797863 -737.828270603111 -0.000961524412 -737.828578594975 -0.000307991865 -737.828604434342 -0.000025839366 -737.828559268101 0.000045166240 -737.828558881893 0.000000386209 -737.828559536613 -0.000000654721 -737.828559566893 -0.000000030280 -737.828559590083 -0.000000023190 -737.828559592938 -0.000000002854 -737.828559593034 -0.000000000096 -737.828559593045 -0.000000000011 -737.828559593 17 7.346091453056e+02 -3.948434719472e+03 1.360296861799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 939524096 MDV= 610349791 LenX= 610349791 LenY= 610298274 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.36697542e-02 2.74026620e-01 -5.19396534e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005460231 0.003894572 -0.020847430 0.008229523 -0.024582687 0.065461737 -0.001279934 0.004339461 -0.003567247 0.001453829 -0.004420536 0.003092856 -0.000617221 -0.002170084 0.004768388 -0.000969768 0.002925549 0.003380447 -0.001601301 -0.003615723 -0.002745197 -0.007804973 0.001188915 -0.002310425 -0.005700079 -0.011097360 0.000095607 -0.008984120 0.022437055 -0.054337744 0.001099469 -0.000314398 0.003646513 0.004661936 -0.017253084 -0.004696700 0.001183216 0.000508105 -0.004792361 0.001610114 -0.002187671 -0.000220580 -0.005357147 0.016995619 0.000497683 0.005456994 0.001277711 0.002183430 -0.002592067 0.009385557 0.002614930 0.000166482 -0.001296355 -0.001536097 0.000053708 0.001277881 0.001284830 0.000147538 0.001143994 0.001542275 -0.000175829 -0.001121308 -0.001637588 -0.000060122 -0.001533678 -0.001966371 0.000393570 0.000095557 0.000974181 -0.000301573 0.000993547 -0.002177741 -0.000268630 0.000276495 -0.001376885 0.000087989 0.001244267 0.001707434 0.001330371 -0.001045381 -0.001004935 -0.000351702 -0.002123957 0.002015596 0.002885487 -0.000926101 0.005316687 0.000583768 -0.001507341 0.001137944 0.000131790 0.002064705 0.000374027 0.001202760 -0.001351604 -0.002994256 0.001624448 -0.002317646 -0.001400975 -0.000173248 0.004458403 0.007186691 0.003193258 -0.000350209 0.001539621 0.006862098 -0.000613548 0.003478225 -0.000457047 0.000139697 -0.001067870 -0.000489877 -0.000271516 0.000359465 -0.002904209 -0.000145857 0.005481708 0.006542198 -0.000314258 0.000683080 -0.001635747 0.005242837 -0.003834561 0.000598625 -0.005649107 -0.006065412 -0.005456459 0.002865102 -0.001373352 0.001382916 0.005241734 -0.003370642 0.001759198 -0.001787359 0.004501018 0.065461737 0.008919745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -737.839763926896 -737.839796861054 -0.000032934158 -737.839796855473 0.000000005580 -737.839796963700 -0.000000108227 -737.839797025635 -0.000000061935 -737.839797034396 -0.000000008761 -737.839797034667 -0.000000000271 -737.839797034681 -0.000000000014 -737.839797035 8 7.338704690159e+02 -3.917907807145e+03 1.345482232153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 939524096 MDV= 610349791 LenX= 610349791 LenY= 610298274 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797741 -18.753944 -10.021541 -9.947869 -9.907482 -9.897336 -9.894917 -9.893159 -9.890438 -9.890091 -9.889972 -9.887363 -9.886278 -9.885446 -9.883913 -9.883721 -9.880721 -0.998182 -0.921865 -0.734271 -0.726939 -0.719613 -0.699104 -0.675345 -0.657714 -0.629928 -0.598419 -0.578286 -0.547665 -0.525031 -0.514598 -0.507744 -0.487821 -0.483896 -0.445402 -0.431527 -0.417951 -0.413059 -0.400140 -0.398929 -0.389661 -0.385379 -0.375287 -0.372552 -0.363347 -0.356817 -0.349456 -0.347378 -0.341346 -0.333359 -0.323136 -0.320205 -0.313986 -0.307715 -0.300743 -0.298255 -0.289284 -0.288789 -0.286191 -0.282527 -0.276500 -0.274684 -0.268992 -0.267074 -0.247014 -0.221429 -0.202661 -0.038962 -0.007175 0.052665 0.082130 0.087084 0.091940 0.093263 0.100874 0.110432 0.112524 0.120845 0.127080 0.129695 0.133648 0.138043 0.139642 0.140318 0.148274 0.155067 0.156579 0.160133 0.161820 0.163164 0.171619 0.174578 0.177866 0.179319 0.179804 0.184200 0.189755 0.191732 0.197970 0.199845 0.204984 0.209193 0.215896 0.218197 0.229303 0.231531 0.234084 0.239698 0.248739 0.253034 0.258240 0.263207 0.264770 0.270286 0.276967 0.278217 0.282815 0.286056 0.303775 0.305782 0.309392 0.314153 0.317228 0.323032 0.328954 0.340990 0.342993 0.355838 0.358974 0.361503 0.367097 0.378340 0.379502 0.400561 0.405370 0.410537 0.415273 0.421220 0.424361 0.438637 0.443994 0.465677 0.470260 0.473838 0.483871 0.488900 0.505266 0.508988 0.510569 0.528774 0.537420 0.542499 0.551034 0.568532 0.601078 0.609644 0.639322 0.674291 0.707552 0.743666 0.788668 0.810434 0.836924 0.841812 0.854358 0.859025 0.875643 0.883686 0.901797 0.905736 0.928565 0.945862 0.953043 0.969805 0.978213 0.980372 0.997965 1.008697 1.015408 1.021423 1.026218 1.038944 1.059108 1.069410 1.071475 1.081291 1.100890 1.105601 1.120755 1.123745 1.137499 1.148973 1.166172 1.171499 1.176363 1.189930 1.210107 1.217436 1.261497 1.263937 1.275025 1.319368 1.336926 1.362982 1.394761 1.420954 1.526981 1.685853 1.742741 22.399682 22.422627 22.481504 22.521147 22.572238 22.574298 22.603116 22.623637 22.635198 22.655515 22.660461 22.675923 22.685634 22.694738 22.725856 41.518919 41.550033 29.115769 29.117078 15.957189 15.958871 15.955816 15.959122 15.957524 15.957387 15.958076 15.958079 15.956762 15.958121 15.958445 15.957191 15.957741 15.958109 15.958005 2.485587 2.814789 1.367272 1.400537 1.395538 1.433343 1.445584 1.467705 1.463175 1.512150 1.531605 1.505280 1.293645 1.307825 1.247113 1.707736 1.130605 1.222433 0.988311 1.211947 1.075396 1.353069 1.469448 1.108120 1.038739 1.136097 1.361146 1.153317 0.966259 1.183403 1.175609 1.256675 1.409961 1.313835 1.228668 1.255116 1.289062 1.274208 1.289150 1.218447 1.352023 1.430276 1.261280 1.108233 1.201473 1.068267 1.564881 2.280096 2.406808 1.174705 2.264421 1.351007 2.036773 1.133061 1.003939 1.081478 0.933052 1.081485 1.014288 1.035866 1.051830 1.108771 1.171976 1.086201 1.323037 0.973044 1.371974 1.215438 1.021322 1.346839 1.122649 1.278252 1.165604 1.246419 0.994410 1.135912 1.082506 1.086121 1.143681 1.126632 1.155034 1.190897 1.258028 1.570681 1.190298 1.713610 1.450255 1.493872 1.398566 1.532054 1.496567 1.258247 1.397597 1.444825 1.385500 1.392117 1.300876 1.375801 1.351090 1.429423 1.377788 1.152870 1.169609 1.518673 1.476364 1.462145 1.366168 1.283069 1.723761 1.765608 1.949164 1.608871 1.681774 1.725480 1.493014 1.565164 2.034704 1.468103 1.953040 1.953033 2.149885 1.776186 2.104383 1.696332 2.106869 2.277644 2.268263 1.830175 2.359087 1.768761 2.550514 2.864803 2.324275 1.748567 1.784216 1.648446 2.111454 2.813887 1.881128 2.331445 2.254961 2.382735 2.522998 2.186181 2.772401 2.748245 2.815003 2.981233 2.648201 2.968170 2.843702 2.714147 2.964642 2.920883 3.013554 2.951496 3.065321 3.085067 3.033299 2.668042 3.018991 2.935761 2.776056 2.682637 2.893622 2.587728 2.597478 2.565319 2.572155 2.649068 2.599842 2.559032 2.593399 2.642655 2.678476 2.610885 2.569050 2.649606 2.594407 2.728489 2.815859 2.745448 2.790393 2.642542 2.744960 2.741586 2.737816 2.905956 2.808076 2.827895 5.053867 5.171183 57.405355 57.403082 57.412646 57.415494 57.404333 57.415470 57.405681 57.399221 57.390422 57.392166 57.375481 57.379214 57.375391 57.373667 57.393434 105.849235 105.841641 7.338704690159D+02 PT3153.700S 2018-04-15T10:29:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.250805 -0.208558 -0.376910 -0.376349 -0.371760 -0.390993 -0.408447 -0.527695 -0.475191 0.227634 -0.348644 -0.154886 -0.315721 -0.356130 -0.193110 -0.701181 -0.745064 0.194519 0.197616 0.195776 0.196109 0.191810 0.216563 0.226707 0.208220 0.195417 0.203492 0.233962 0.247452 0.206997 0.202954 0.204490 0.231972 0.233652 0.222505 0.218701 0.195471 0.201826 0.218260 0.220190 0.214111 0.229737 0.221141 0.220141 0.224019 0.00000 -9.89734 -9.89492 -9.89316 -9.89044 -9.89009 -9.88997 -9.88736 -9.88628 -9.88545 -9.88391 -9.88372 -9.88072 -0.99818 -0.92186 -0.73427 -0.72694 -0.71961 -0.69910 -0.67535 -0.65771 -0.62993 -0.59842 -0.57829 -0.54766 -0.52503 -0.51460 -0.50774 -0.48782 -0.48390 -0.44540 -0.43153 -0.41795 -0.41306 -0.40014 -0.39893 -0.38966 -0.38538 -0.37529 -0.37255 -0.36335 -0.35682 -0.34946 -0.34738 -0.34135 -0.33336 -0.32314 -0.32021 -0.31399 -0.30771 -0.30074 -0.29826 -0.28928 -0.28879 -0.28619 -0.28253 -0.27650 -0.27468 -0.26899 -0.26707 -0.24701 -0.22143 -0.20266 -0.03896 -0.00718 0.05267 0.08213 0.08708 0.09194 0.09326 0.10087 0.11043 0.11252 0.12084 0.12708 0.12970 0.13365 0.13804 0.13964 0.14032 0.14827 0.15507 0.15658 0.16013 0.16182 0.16316 0.17162 0.17458 0.17787 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0.51066 0.27869 0.51588 0.26824 0.50746 0.27141 0.50766 0.27241 0.51045 0.26835 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.261689 -0.243192 -0.369182 -0.369467 -0.368095 -0.379493 -0.390003 -0.520397 -0.468454 0.239441 -0.351535 -0.150514 -0.302540 -0.346337 -0.182043 -0.687944 -0.733845 0.188627 0.193576 0.190871 0.190841 0.185226 0.212788 0.227206 0.206003 0.193866 0.199575 0.236608 0.246483 0.204048 0.199378 0.202955 0.226640 0.218752 0.225666 0.219433 0.192496 0.202376 0.215242 0.217840 0.210658 0.215877 0.221135 0.219930 0.221195 0.00000 1.44369315e-01 3.29485660e-01 -4.94461517e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3670 0.8375 -1.2568 1.5542 -96.6561 -105.4290 -108.5370 1.2865 -3.8204 2.5658 6.8846 -1.8883 -4.9963 1.2865 -3.8204 2.5658 148.7627 -12.2542 22.3873 -15.0938 7.9532 -13.8119 -18.3977 -3.1392 2.5067 7.5111 -16710.7389 -1103.3359 -414.0330 -26.4702 76.6616 60.0816 -61.4668 123.3400 -50.3339 -2951.9525 -2889.9605 -261.0317 -9.4940 33.7806 26.8379 0 -737.839797 6.693E-9 1.266E-5 5.118522,-1.4038907,-3.7146313,0.9564715,-2.8403492,1.9076243 C01 [X(C15H28O2)] 0.1443693 0.3294857 -0.4944615 @ -0.000074161 -0.000019183 0.000026846 -0.000000519 -0.000008144 0.000017253 0.000001724 0.000001574 0.000000706 0.000002005 -0.000003735 0.000003374 -0.000001732 -0.000001697 0.000001184 0.000005994 0.000007186 -0.000004575 0.000000258 -0.000000048 0.000003204 -0.000032210 0.000005885 0.000006878 -0.000001427 -0.000009494 -0.000000423 0.000073411 0.000016502 -0.000056089 -0.000000393 -0.000012017 -0.000000075 -0.000011614 0.000014494 0.000002361 0.000038706 0.000020101 0.000029988 0.000000148 0.000010543 0.000001665 0.000001878 -0.000013265 -0.000000654 -0.000005074 -0.000008574 -0.000006947 0.000003042 0.000002293 -0.000007752 0.000000418 0.000000382 0.000003986 -0.000000851 0.000000765 0.000001663 -0.000000689 -0.000000314 -0.000000877 -0.000000124 -0.000002399 -0.000000484 0.000000285 -0.000003796 0.000000449 0.000000325 0.000000055 0.000000202 -0.000000931 -0.000000434 0.000001390 0.000001761 -0.000001117 0.000005098 0.000001688 0.000001134 0.000000918 0.000001276 -0.000000552 0.000004929 0.000003240 -0.000002106 -0.000004983 -0.000001658 -0.000005040 -0.000001024 -0.000002070 0.000003781 -0.000001214 0.000001740 -0.000002832 -0.000000057 -0.000001658 0.000001190 -0.000002216 0.000000353 0.000000997 -0.000003578 0.000003909 -0.000001296 -0.000002538 -0.000005685 -0.000006596 -0.000000156 -0.000007583 -0.000001025 -0.000000311 0.000003599 -0.000002931 0.000001780 0.000000285 0.000002363 0.000001837 0.000001234 0.000005613 -0.000000430 0.000002131 0.000004931 0.000000989 -0.000000230 0.000002480 -0.000002819 0.000004631 0.000003050 -0.000003674 -0.000003792 -0.000003157 -0.000002558 -0.000003338 0.000000259 -0.000008972 0.000001697 0.000004171 -0.000004293 212.15929999999992 AuxInfo=1/0/N:17,16,15,14,12,11,9,7,5,3,4,6,8,13,10,2,1/CRV:3.3,5.3,15.3,16.1/rA:45OO1CCCCCCCC3CC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;;s9;s1s11;s11;s12;s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s13;s14;s14;s16;s16;s16;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000287437 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,16,15,14,12,11,9,7,5,3,4,6,8,13,10,2,1/CRV:3.3,5.3,15.3,16.1/rA:45OO1CCCCCCCC3CC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;;s9;s1s11;s11;s12;s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s13;s14;s14;s16;s16;s16;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22414.inp" -scrdir="/scratch/" chk=000287437-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 000287437 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000203 0.000037 0.098684 0.025789 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.435722e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1100.7153173719 226 520 226 67 67 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,16,15,14,12,11,9,7,5,3,4,6,8,13,10,2,1/CRV:3.3,5.3,15.3,16.1/rA:45OO1CCCCCCCC3CC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;;s9;s1s11;s11;s12;s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s13;s14;s14;s16;s16;s16;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334798 0.000000 6.269651 5.383247 0.000000 4.946015 4.440580 1.545308 0.000000 7.520386 6.833716 1.544925 2.581739 0.000000 3.737327 2.941442 2.574254 1.544104 3.959119 0.000000 8.828089 7.911307 2.576276 3.960691 1.544522 5.150446 0.000000 2.401225 2.477529 3.948267 2.564838 5.146549 1.543237 6.488399 0.000000 10.110045 9.335794 3.972255 5.175208 2.593496 6.512912 1.554634 7.740002 0.000000 1.401042 1.253120 5.127720 3.923903 6.470130 2.554596 7.703917 1.519761 9.046645 0.000000 2.499677 3.363220 8.293436 7.017719 9.575124 5.749808 10.856260 4.508597 12.153740 3.242266 0.000000 10.504356 9.710106 4.577782 5.599916 3.187000 6.978073 2.565815 8.103547 1.516126 9.427840 12.378057 0.000000 1.495201 2.767467 7.555839 6.318310 8.882789 4.986133 10.128971 3.792601 11.465557 2.462843 1.534561 11.862661 0.000000 3.874653 4.522084 9.706923 8.488980 11.037179 7.154464 12.272334 5.989304 13.608231 4.628297 1.547337 13.850829 2.549462 0.000000 10.875119 10.308480 5.352120 6.097555 3.894861 7.563499 3.674174 8.502827 2.558172 9.902065 12.728081 1.359018 12.279404 14.235944 0.000000 5.066544 5.546809 10.621132 9.393509 11.897610 8.134628 13.148114 6.968301 14.439538 5.705195 2.567750 14.540014 3.929023 1.544005 14.865168 0.000000 11.555940 10.976186 6.389871 6.986268 5.059918 8.398749 4.962330 9.228135 3.974288 10.592438 13.216641 2.551326 12.930631 14.714271 1.513265 15.201655 0.000000 6.377768 5.475944 1.110412 2.179384 2.181516 2.806180 2.791057 4.231987 4.259363 5.271659 8.506748 5.158029 7.603770 9.858887 6.033358 10.891999 7.201333 0.000000 6.499212 5.245696 1.110155 2.179650 2.179478 2.794212 2.818560 4.240429 4.256410 5.226535 8.289962 4.674380 7.674367 9.651376 5.567786 10.481484 6.459478 1.775594 0.000000 5.170555 4.731290 2.179794 1.110469 2.804177 2.181265 4.255088 2.806535 5.288216 4.188892 7.024647 5.409134 6.546657 8.532025 5.740341 9.280829 6.427276 3.095039 2.539509 0.000000 5.007171 4.971213 2.178903 1.110391 2.814679 2.184309 4.242138 2.785182 5.299929 4.233185 7.269310 5.843333 6.452337 8.755097 6.207552 9.732340 7.187249 2.529139 3.094473 1.776809 0.000000 7.554856 7.188409 2.181224 2.800458 1.110713 4.247371 2.177225 5.251533 2.835990 6.657659 9.752674 3.585301 8.974580 11.236494 4.043408 12.157041 5.308445 2.548891 3.096196 3.106716 2.575731 0.000000 7.687172 7.031737 2.183521 2.829677 1.108581 4.259303 2.178468 5.288815 2.803658 6.646813 9.593143 2.826747 9.060922 11.081541 3.308402 11.818932 4.253233 3.098524 2.527621 2.597036 3.167309 1.775287 0.000000 4.097390 2.680451 2.826887 2.186734 4.261643 1.106346 5.296892 2.172754 6.705988 2.738208 5.726186 7.051152 5.152350 7.062750 7.720669 7.931118 8.449792 3.162178 2.591768 2.533199 3.102364 4.793775 4.451411 0.000000 3.925638 3.094353 2.795680 2.181808 4.246826 1.108094 5.254737 2.177842 6.689049 2.832778 6.054287 7.367239 5.063105 7.358398 8.059639 8.482283 9.029594 2.569846 3.099365 3.097452 2.551897 4.454921 4.791130 1.770655 0.000000 8.987012 7.806808 2.789343 4.246860 2.180317 5.253614 1.110226 6.667631 2.185776 7.762750 10.852356 2.770444 10.209633 12.224808 4.025109 13.037410 5.103014 3.079586 2.574205 4.463883 4.775383 3.094052 2.550961 5.165640 5.399779 0.000000 8.903438 7.990302 2.819570 4.246770 2.178285 5.277924 1.109361 6.663655 2.184102 7.805922 11.025027 3.499519 10.167281 12.400304 4.597472 13.376958 5.963197 2.577496 3.175504 4.786614 4.414963 2.515145 3.092371 5.503096 5.147185 1.776482 0.000000 2.829624 3.013079 4.230150 2.771865 5.243299 2.182825 6.662698 1.110107 7.799659 2.130708 4.541642 7.959712 4.173460 6.076737 8.228743 6.847043 8.794867 4.761535 4.448722 2.553885 3.063285 5.387430 5.150610 2.556155 3.095648 6.811256 7.009650 0.000000 2.462228 3.285525 4.286881 2.860941 5.333905 2.205841 6.720486 1.104767 7.890056 2.148022 4.839208 8.348947 3.941407 6.300988 8.666699 7.371091 9.469957 4.453661 4.817728 3.213371 2.630597 5.206131 5.554619 3.104757 2.537828 7.067419 6.817057 1.769752 0.000000 10.971281 10.082782 4.746528 6.074098 3.524196 7.319121 2.175365 8.625630 1.110593 9.872167 13.019495 2.152059 12.290622 14.443934 3.239913 15.302516 4.562458 4.861050 4.932168 6.272214 6.223741 3.785613 3.841683 7.460514 7.388957 2.544438 2.425271 8.753969 8.791349 0.000000 10.134660 9.602548 4.262594 5.279094 2.805229 6.693409 2.190523 7.804462 1.108397 9.181639 12.287733 2.159104 11.538910 13.767066 2.682056 14.643937 4.194861 4.482315 4.791243 5.428705 5.170054 2.594492 3.082646 7.055756 6.838437 3.101223 2.562518 7.879325 7.800554 1.780111 0.000000 2.705564 4.031064 8.488471 7.106034 9.655850 6.003918 11.020756 4.612471 12.231484 3.618539 1.107500 12.385399 2.168610 2.185349 12.618395 2.803671 13.046488 8.789433 8.562789 6.997152 7.265456 9.761828 9.592413 6.084993 6.427536 11.082101 11.253949 4.451709 4.817111 13.154202 12.302719 0.000000 2.760631 2.872688 7.817939 6.619763 9.111232 5.346787 10.345856 4.260128 11.652204 3.012489 1.106505 11.801259 2.166557 2.182745 12.187083 2.805129 12.616345 8.106121 7.687364 6.551607 7.028092 9.403008 9.071384 5.134641 5.755193 10.247917 10.575318 4.191052 4.828067 12.503774 11.873007 1.784847 0.000000 10.690968 9.685583 4.774385 5.865930 3.609566 7.117506 2.884116 8.302061 2.228541 9.532538 12.423415 1.103072 11.985505 13.858502 2.122078 14.484909 2.774499 5.396988 4.608745 5.625544 6.296290 4.263279 3.181667 7.017640 7.539726 2.639375 3.847524 8.131388 8.682769 2.588966 3.124328 12.483674 11.764251 0.000000 2.124754 2.438361 7.497508 6.422938 8.917980 4.966914 10.049478 4.051642 11.460323 2.583659 2.188733 11.927493 1.105283 2.830484 12.459492 4.261367 13.164044 7.438979 7.530072 6.768187 6.652900 9.084914 9.180143 5.011513 4.877167 10.059944 10.014126 4.602911 4.327908 12.214307 11.599339 3.095258 2.510152 11.994964 0.000000 2.058627 3.755492 8.214154 6.941636 9.493106 5.687401 10.763142 4.437268 12.068682 3.287698 2.196101 12.527961 1.102865 2.829990 12.903142 4.263863 13.600081 8.195531 8.444889 7.221129 6.917255 9.471938 9.716561 6.004810 5.670521 10.931124 10.746360 4.860619 4.324981 12.899284 12.056199 2.531892 3.098125 12.725712 1.812005 0.000000 4.146782 5.199533 10.265430 9.000997 11.575557 7.692518 12.841418 6.449830 14.163559 5.138160 2.184456 14.468078 2.777278 1.109262 14.822751 2.181413 15.350568 10.358890 10.308973 9.098685 9.144616 11.681588 11.665534 7.734922 7.820095 12.871356 12.919433 6.601426 6.584320 15.008067 14.249043 2.539909 3.097810 14.544374 3.165595 2.603739 0.000000 4.182706 4.366552 9.718110 8.620952 11.124023 7.191561 12.266742 6.201426 13.665162 4.731609 2.182221 13.968805 2.778733 1.108780 14.453650 2.180056 14.981972 9.787065 9.594390 8.757755 8.955574 11.381861 11.238486 7.012464 7.279720 12.160523 12.333548 6.424957 6.590794 14.440819 13.878129 3.098300 2.530008 13.929515 2.605298 3.160120 1.777172 0.000000 5.242549 5.306160 10.298867 9.145050 11.572208 7.899889 12.774295 6.855034 14.064247 5.621970 2.831239 14.094710 4.253999 2.196707 14.446588 1.105927 14.722308 10.627353 10.054848 8.971737 9.599133 11.923847 11.442873 7.558530 8.316584 12.581741 13.053900 6.663108 7.408581 14.910442 14.342795 3.165120 2.616540 13.964769 4.471689 4.824811 3.106740 2.542374 0.000000 6.004171 6.435951 11.622423 10.423572 12.930017 9.122993 14.154622 7.986679 15.471276 6.668281 3.532327 15.593425 4.745285 2.201830 15.943380 1.105249 16.284984 11.850375 11.464162 10.346057 10.762020 13.195699 12.876884 8.901856 9.408114 14.025030 14.352698 7.917788 8.370726 16.315159 15.686150 3.819615 3.819900 15.521717 4.955790 4.955270 2.526290 2.526538 1.787178 0.000000 5.213697 6.013369 10.818021 9.504370 12.007297 8.359705 13.328277 7.080438 14.549512 5.969310 2.832385 14.589613 4.254105 2.198516 14.814807 1.106198 15.095641 11.158070 10.740629 9.304152 9.775286 12.210114 11.862297 8.235177 8.795581 13.271744 13.610520 6.832016 7.401947 15.461527 14.702005 2.615675 3.169579 14.578525 4.823173 4.480284 2.548131 3.107018 1.786209 1.787426 0.000000 10.865501 10.511227 5.532729 6.158545 4.015159 7.682432 3.949076 8.533057 2.779573 9.990955 12.829872 2.118752 12.311883 14.358191 1.101817 15.042565 2.231838 6.138200 5.950708 5.862374 6.069234 3.854190 3.555685 7.990977 8.133805 4.553822 4.733326 8.290253 8.555683 3.504092 2.438662 12.669402 12.374524 3.094532 12.543790 12.853828 14.872904 14.618652 14.699010 16.128097 14.950416 0.000000 12.589495 12.062463 7.392114 8.009438 5.999845 9.449636 5.788662 10.267295 4.608561 11.653422 14.274878 3.277604 13.980212 15.779559 2.175710 16.262444 1.107818 8.150432 7.501127 7.475118 8.141881 6.151742 5.264492 9.533255 10.053238 5.976348 6.718700 9.835780 10.460703 5.037519 4.715571 14.077974 13.691322 3.548070 14.229971 14.625093 16.399514 16.063883 15.792184 17.349504 16.131651 2.604015 0.000000 11.105378 10.676143 6.431604 6.784678 5.190521 8.183901 5.412455 8.848859 4.614246 10.220679 12.690820 3.279872 12.481112 14.194138 2.175821 14.622839 1.107899 7.332403 6.546336 6.096073 6.949491 5.373014 4.256479 8.267384 8.909417 5.602695 6.444742 8.311123 9.069079 5.363387 4.724620 12.443095 12.112687 3.548402 12.795952 13.131981 14.814468 14.532484 14.162655 15.714649 14.449543 2.603435 1.777259 0.000000 11.685438 10.906317 6.464848 7.146922 5.267418 8.460511 5.052611 9.358615 4.216886 10.640928 13.226576 2.701049 13.003109 14.688741 2.174606 15.123311 1.104615 7.301591 6.343879 6.565995 7.507958 5.724680 4.436835 8.367410 9.109682 4.949110 6.090669 8.915028 9.721795 4.701560 4.693827 13.113240 12.549571 2.460796 13.179329 13.742366 15.389381 14.907547 14.573242 16.190059 15.064650 3.137716 1.789781 1.790557 0.000000 C15H28O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,16,15,14,12,11,9,7,5,3,4,6,8,13,10,2,1/CRV:3.3,5.3,15.3,16.1/rA:45OO1CCCCCCCC3CC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;;s9;s1s11;s11;s12;s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s13;s14;s14;s16;s16;s16;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1255895 0.0803924 0.0773509 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= 12561 NPrTT= 61866 LenC2= 9165 LenP2D= 28287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.66D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 209 209 209 209 209 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -737.360218597883 -737.392383244456 -0.032164646572 -737.652513586600 -0.260130342144 -736.618479970868 1.034033615732 -737.741794848107 -1.123314877239 -737.836171877691 -0.094377029584 -737.839082057877 -0.002910180186 -737.839576348356 -0.000494290479 -737.839605071384 -0.000028723028 -737.839784281509 -0.000179210125 -737.839784214593 0.000000066916 -737.839784426989 -0.000000212396 -737.839784495142 -0.000000068153 -737.839784508906 -0.000000013764 -737.839784510564 -0.000000001658 -737.839784510626 -0.000000000061 -737.839784510630 -0.000000000004 -737.839784511 17 7.338704440628e+02 -3.917907696040e+03 1.345482150094e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023118. IVT= 174964 IEndB= 174964 NGot= 939524096 MDV= 610349407 LenX= 610349407 LenY= 610297890 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= 25651 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334861332. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 1.66D+02 6.51D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 7.08D+01 3.22D+00. 135 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 1.31D-01 2.44D-02. 134 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 3.46D-05 4.04D-04. 53 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.66D-09 3.48D-06. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 3.81D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 595 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.570 -4.954 159.182 2.639 -8.627 145.758 251.276 -13.627 257.177 3.808 -28.428 281.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2356S 2018-04-15T10:39:39.000+02:00 -18.79774 -18.75394 -10.02154 -9.94786 -9.90748 -9.89733 -9.89491 -9.89317 -9.89044 -9.89010 -9.88998 -9.88736 -9.88629 -9.88545 -9.88391 -9.88372 -9.88072 -0.99818 -0.92186 -0.73427 -0.72694 -0.71961 -0.69911 -0.67535 -0.65771 -0.62993 -0.59842 -0.57829 -0.54767 -0.52503 -0.51460 -0.50775 -0.48782 -0.48390 -0.44540 -0.43153 -0.41795 -0.41306 -0.40014 -0.39893 -0.38967 -0.38538 -0.37529 -0.37255 -0.36335 -0.35682 -0.34946 -0.34738 -0.34135 -0.33336 -0.32314 -0.32021 -0.31399 -0.30771 -0.30074 -0.29825 -0.28929 -0.28879 -0.28619 -0.28253 -0.27650 -0.27468 -0.26900 -0.26708 -0.24701 -0.22143 -0.20267 -0.03896 -0.00717 0.05267 0.08213 0.08708 0.09194 0.09326 0.10087 0.11043 0.11252 0.12084 0.12708 0.12969 0.13364 0.13804 0.13963 0.14032 0.14827 0.15506 0.15658 0.16013 0.16182 0.16316 0.17162 0.17458 0.17786 0.17932 0.17980 0.18420 0.18975 0.19173 0.19797 0.19984 0.20498 0.20919 0.21589 0.21819 0.22929 0.23153 0.23408 0.23969 0.24874 0.25303 0.25824 0.26320 0.26477 0.27028 0.27696 0.27821 0.28281 0.28605 0.30376 0.30578 0.30938 0.31415 0.31722 0.32302 0.32895 0.34098 0.34299 0.35583 0.35898 0.36149 0.36709 0.37834 0.37950 0.40055 0.40537 0.41053 0.41526 0.42122 0.42436 0.43864 0.44400 0.46567 0.47024 0.47384 0.48386 0.48890 0.50526 0.50898 0.51057 0.52877 0.53740 0.54250 0.55104 0.56852 0.60107 0.60963 0.63931 0.67429 0.70754 0.74367 0.78867 0.81043 0.83692 0.84182 0.85435 0.85902 0.87565 0.88368 0.90180 0.90573 0.92856 0.94586 0.95303 0.96979 0.97822 0.98038 0.99796 1.00870 1.01540 1.02142 1.02622 1.03894 1.05910 1.06941 1.07147 1.08129 1.10089 1.10560 1.12076 1.12374 1.13750 1.14897 1.16617 1.17150 1.17636 1.18994 1.21011 1.21744 1.26149 1.26394 1.27502 1.31936 1.33693 1.36297 1.39476 1.42095 1.52698 1.68585 1.74274 22.39968 22.42262 22.48151 22.52114 22.57225 22.57429 22.60312 22.62363 22.63521 22.65551 22.66046 22.67592 22.68563 22.69474 22.72584 41.51892 41.55004 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.261675 -0.243166 -0.369135 -0.369422 -0.368022 -0.379475 -0.390312 -0.520318 -0.468492 0.239354 -0.351459 -0.150459 -0.302500 -0.346263 -0.182008 -0.687919 -0.733875 0.188615 0.193552 0.190856 0.190814 0.185229 0.212807 0.227179 0.205992 0.193955 0.199637 0.236597 0.246461 0.204083 0.199404 0.202906 0.226617 0.218722 0.225653 0.219407 0.192471 0.202344 0.215225 0.217832 0.210649 0.215854 0.221138 0.219942 0.221203 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 O O C C C C C C C C C C C C C C C -0.261675 -0.243166 0.013031 0.012248 0.030015 0.053696 0.003281 -0.037260 -0.065004 0.239354 0.078064 0.068263 0.142560 0.048553 0.033846 -0.044214 -0.071592 0.00000 1.48115249e-01 2.49960498e-01 -5.37949599e-01 2.11569659e+02 -4.95377043e+00 1.59182277e+02 2.63917685e+00 -8.62700425e+00 1.45757752e+02 -24.5653 -0.0008 0.0003 0.0015 2.1429 4.9566 11.6055 13.3199 27.3996 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.4652 13.0350 27.2861 34.3128 46.8456 53.1267 56.8579 69.8281 81.5740 99.2563 103.5404 122.4485 137.1476 142.6183 174.5500 186.4934 196.9879 209.8496 228.7418 241.3571 277.3533 304.0793 318.1945 387.9926 406.9424 411.3509 475.4042 486.2626 515.7114 572.5046 664.2906 719.9942 730.2276 743.7351 753.2794 778.2585 796.4381 832.0103 845.4543 864.3820 898.3298 911.6583 928.5295 945.6920 951.1333 976.8957 983.5193 1010.1160 1023.7894 1034.4774 1043.7181 1047.6808 1075.7784 1077.2099 1081.7292 1090.5905 1096.5578 1100.2314 1114.9204 1142.9060 1161.3342 1165.2343 1186.0658 1214.8228 1226.5064 1230.5676 1258.2275 1268.1659 1270.7269 1282.1230 1284.0332 1289.2307 1290.7376 1291.4840 1293.3958 1295.8393 1317.4464 1332.3966 1344.1999 1348.1626 1358.6943 1360.9801 1371.4041 1389.6219 1392.2901 1441.9249 1453.4005 1458.6318 1461.1992 1462.2483 1463.4971 1466.7445 1470.4063 1472.8913 1477.1922 1478.0255 1478.1271 1486.6930 1488.3165 1640.2589 1690.2892 2950.3129 2951.3206 2954.1230 2959.6054 2962.4290 2966.1679 2968.1521 2975.7056 2976.2608 2986.0592 2989.3645 2991.0531 2999.7458 3012.0159 3013.5589 3019.5645 3020.1344 3035.9326 3036.8036 3043.8040 3050.9727 3062.1197 3066.0675 3067.2069 3073.7586 3075.5443 3088.0210 3099.2784 2.9992 3.7738 3.4276 4.6004 2.6740 2.1896 2.1909 3.1580 2.1864 1.9074 2.2599 1.9991 2.2378 3.2457 3.9243 1.7635 1.5679 3.5193 1.3368 2.2088 2.6042 3.8944 2.5721 3.2227 2.8621 3.4841 2.4943 3.3092 3.3590 3.0970 4.0658 1.0748 1.1568 1.0735 1.3381 1.3365 1.3225 3.0273 1.7444 1.7505 1.8301 1.5397 2.5992 1.5492 1.8012 1.1019 1.9054 2.4287 2.3937 3.5509 1.5290 2.4223 2.8949 2.4477 2.1307 2.4721 1.9118 2.6949 2.3161 2.4412 1.8448 1.7584 1.3385 1.4388 1.3181 1.3194 1.2959 1.2715 1.2618 1.1398 1.1379 1.1353 1.0956 1.1675 1.2456 1.1234 1.3803 1.4077 1.4149 1.5151 1.6629 1.5740 1.4455 1.2154 1.2392 1.0860 1.0934 1.0924 1.0774 1.0501 1.0640 1.0846 1.0669 1.0574 1.0635 1.0449 1.0957 1.0998 1.0844 9.1047 6.2002 1.0587 1.0599 1.0600 1.0612 1.0368 1.0602 1.0587 1.0363 1.0655 1.0901 1.0671 1.0597 1.0977 1.1006 1.0999 1.0576 1.1001 1.0973 1.1015 1.0997 1.1031 1.0928 1.0994 1.0929 1.1011 1.0995 1.0938 1.1083 0.0006 0.0004 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