Gaussian 09 GINC-KIMIK2034 CBGUSER 000046478 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:11,8,9,18,12,6,16,19,7,10,13,17,5,15,14,4,3,2,1/CRV:4.3,7.3,8.3,12.3,14.3,15.3,16.2,18.1/rA:41OO1NN2CCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s7s8;s3;s5;s10;s1s12;s1s2;s14;s15;s4s15;s16;s4s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16110.inp" -scrdir="/scratch/" chk=000046478.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000046478 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 13 14 14 5 7 10 17 19 6 11 20 8 21 22 9 23 24 9 25 26 27 28 12 29 30 31 32 33 13 34 35 36 37 15 16 17 18 38 39 19 40 41 1.4208 1.3621 1.2213 1.4755 1.4672 1.4602 1.3519 1.3519 1.5407 1.5366 1.0984 1.5258 1.0965 1.0984 1.5288 1.092 1.0967 1.5234 1.096 1.0957 1.0977 1.096 1.5254 1.0969 1.0972 1.0959 1.0946 1.0939 1.5227 1.0975 1.0938 1.0964 1.0966 1.4848 1.3742 1.3692 1.3905 1.0851 1.0847 1.3856 1.084 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 7 17 3 3 3 6 6 11 5 5 5 8 8 21 3 3 3 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 3 3 3 12 12 29 5 5 5 31 31 32 10 10 10 13 13 34 1 1 1 12 12 36 1 1 2 14 14 16 15 15 18 4 4 15 16 16 19 4 4 18 1 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 7 10 10 19 6 11 20 11 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 2 15 15 16 17 17 18 38 38 15 39 39 19 40 40 18 41 41 116.081 113.4106 113.127 111.0691 116.3671 109.6256 115.2315 107.6491 110.9695 106.1138 106.7609 112.5216 110.4321 108.9357 109.6358 108.7333 106.3769 111.3376 112.5863 111.3671 104.2918 109.986 106.9613 110.3519 110.071 109.882 109.7618 109.8694 106.841 111.748 109.4476 109.7969 109.2419 109.6458 106.8339 110.3061 111.4991 109.7155 109.357 108.4384 107.4335 110.2919 111.3863 112.5977 106.8418 107.4612 108.0114 111.5239 110.7102 113.049 109.4547 105.5406 106.2922 108.8676 109.351 109.4567 109.9907 110.0772 109.0823 125.9529 110.7897 123.2574 119.882 119.9016 120.2164 118.5832 123.4643 117.9524 122.8876 114.4362 122.6762 117.9033 121.0397 121.057 124.0423 115.1835 120.7742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 14 14 14 13 13 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 19 19 17 17 3 3 3 11 11 11 20 20 20 3 3 3 6 6 6 20 20 20 5 5 5 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 10 10 10 34 34 34 35 35 35 1 1 2 2 14 14 17 17 14 14 16 16 15 15 38 38 16 16 40 40 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 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 13 13 13 14 14 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 17 17 19 19 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 36 37 2 15 6 11 20 6 11 20 9 23 24 9 23 24 12 29 30 12 29 30 15 39 18 41 8 21 22 8 21 22 8 21 22 31 32 33 31 32 33 31 32 33 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 13 34 35 13 34 35 13 34 35 1 36 37 1 36 37 1 36 37 16 17 16 17 18 38 18 38 4 39 4 39 19 40 19 40 4 41 4 41 179.9989 -59.807 59.6357 0.0012 -179.9466 56.9518 -69.0671 171.9551 -175.3945 58.5866 -60.3911 -57.5327 -174.2469 65.6191 173.7511 57.0369 -63.0971 169.6952 -68.5962 50.2989 -61.4369 60.2717 179.1668 0.0129 -179.995 -0.0183 -179.9983 -54.493 -177.3593 66.1594 73.9203 -48.946 -165.4274 -170.4735 66.6601 -49.8212 178.1825 -63.3574 58.1551 52.8561 171.3162 -67.1713 -62.3481 56.112 177.6245 52.6904 -68.6064 173.9979 176.0023 54.7055 -62.6902 -68.0782 170.625 53.2293 54.2293 -66.911 176.1199 175.899 54.7587 -62.2104 -69.7086 169.1512 52.1821 -51.8978 69.3616 -173.8754 69.5826 -169.158 -52.395 -173.2129 -51.9534 64.8096 -179.1038 -56.9718 62.1586 57.9274 -179.9406 -60.8102 -58.9357 63.1963 -177.6732 179.3715 59.5736 -60.6489 56.5188 -63.2792 176.4983 -57.5003 -177.2983 62.4793 -0.0534 179.9389 179.9971 -0.0105 -179.9964 -0.0059 0.0112 -179.9982 179.9976 0.0062 -0.0101 179.9985 -0.0157 179.9908 179.9932 -0.0003 0.0201 179.9991 -179.9864 -0.0075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 246 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 41 41 41 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= 63300 LenC2= 10228 LenP2D= 32337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.41D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00202 0.00283 0.00444 0.00590 0.00662 0.00694 0.01034 0.01056 0.01628 0.01969 0.02176 0.02243 0.02273 0.02294 0.02321 0.02335 0.02439 0.02452 0.02463 0.03002 0.03736 0.04193 0.04424 0.04514 0.04705 0.04805 0.04925 0.04993 0.05326 0.05375 0.05396 0.05404 0.05555 0.05631 0.05762 0.05843 0.06016 0.06134 0.06974 0.07962 0.08030 0.08124 0.08290 0.08594 0.09327 0.09425 0.09974 0.11244 0.11969 0.12080 0.12934 0.13580 0.13818 0.15050 0.15513 0.15994 0.16007 0.16010 0.16032 0.16065 0.16178 0.17907 0.19336 0.20856 0.21443 0.22005 0.22147 0.23394 0.23534 0.24265 0.24629 0.25031 0.25260 0.27564 0.27964 0.28880 0.28995 0.29301 0.29506 0.29985 0.30374 0.32994 0.33869 0.33925 0.33943 0.33979 0.34018 0.34052 0.34058 0.34065 0.34104 0.34130 0.34155 0.34179 0.34240 0.34301 0.34358 0.34424 0.34588 0.34968 0.35257 0.35403 0.35426 0.35493 0.35631 0.36489 0.37387 0.39889 0.44482 0.46533 0.48802 0.50348 0.52370 0.53903 0.55672 0.93754 RFO step: Lambda=-6.27416834D-09. 1 2 0.00062883 0.00000068 0.00000022 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 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 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 D109 D110 2.82292 2.63969 2.37282 2.82899 2.80469 2.79763 2.57626 2.58596 2.93232 2.94359 2.09652 2.92249 2.09235 2.09252 2.91469 2.08863 2.11848 2.91969 2.09488 2.09110 2.09264 2.09242 2.92469 2.11805 2.09413 2.08958 2.08898 2.08678 2.88835 2.08716 2.08931 2.09035 2.09040 2.81934 2.67976 2.68435 2.66527 2.06601 2.06962 2.67420 2.06782 2.07122 2.02381 1.98360 1.99084 1.98168 2.04467 1.90103 2.00039 1.84900 1.95645 1.87647 1.87329 1.95938 1.90702 1.88659 1.93105 1.89974 1.87772 1.93720 1.89287 1.95434 1.90862 1.90942 1.85932 1.91935 1.92374 1.91917 1.91365 1.92735 1.85983 1.93384 1.89594 1.91053 1.90911 1.93291 1.88035 1.95646 1.95981 1.88213 1.90619 1.89726 1.85829 1.92147 1.93925 1.95818 1.87872 1.88055 1.88283 1.94376 1.89983 1.92637 1.92376 1.89797 1.87082 1.86535 1.88946 1.89093 1.96578 1.96380 1.88594 2.14893 1.94971 2.18455 2.14319 2.07163 2.06837 2.07036 2.08908 2.12374 2.15457 2.04001 2.08861 2.07299 2.11336 2.09684 2.15541 2.01841 2.10937 3.10608 -1.05534 0.98584 0.00089 -3.14060 0.99953 -1.20782 3.01344 -2.97437 1.10146 -0.96046 -1.01947 -3.11651 1.12001 2.95002 0.85298 -1.19369 2.62981 -1.49981 0.54205 -1.34317 0.81039 2.85225 0.00018 -3.14150 -0.00022 3.14158 -0.96257 -3.11165 1.13298 1.26979 -0.87929 -2.91785 -2.95867 1.17543 -0.86313 -3.06478 -0.98515 1.12425 1.03997 3.11960 -1.05419 -1.01665 1.06298 -3.11081 0.95266 -1.15920 3.07863 3.08817 0.97631 -1.06904 -1.13523 3.03609 0.99073 0.96873 -1.12882 3.10544 3.05638 0.95883 -1.09009 -1.19656 2.98908 0.94016 -0.93797 1.15170 -3.06160 1.17993 -3.01357 -0.94369 -3.05906 -0.96939 1.10049 3.11623 -1.04246 1.00626 0.93281 3.05731 -1.17715 -1.08807 1.03643 3.08515 -3.11865 1.09174 -1.04517 1.05399 -1.01881 3.12747 -0.99213 -3.06493 1.08135 -0.00201 3.13999 3.13968 -0.00150 -3.14131 -0.00048 -0.00012 3.14071 3.14119 -0.00032 -0.00001 -3.14152 0.00009 3.14119 -3.14072 0.00038 0.00009 3.14147 -3.14102 0.00035 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00018 0.00017 0.00019 0.00016 0.00015 -0.00004 0.00007 -0.00002 0.00008 0.00002 0.00002 0.00001 0.00008 0.00008 0.00007 0.00008 0.00008 0.00007 0.00011 0.00011 0.00011 0.00005 0.00005 0.00005 0.00004 0.00003 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00016 0.00016 0.00020 0.00017 0.00017 0.00021 0.00020 0.00020 0.00024 0.00028 0.00022 0.00026 0.00028 0.00021 0.00025 0.00025 0.00018 0.00022 -0.00012 -0.00010 -0.00011 -0.00009 0.00000 -0.00002 -0.00002 -0.00004 0.00004 -0.00007 0.00006 -0.00005 -0.00004 -0.00003 -0.00002 -0.00001 0.00006 -0.00005 0.00005 -0.00005 0.00002 -0.00007 0.00000 -0.00012 -0.00002 0.00001 0.00004 0.00000 0.00005 0.00006 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00002 0.00007 0.00005 -0.00002 0.00003 0.00004 0.00001 -0.00006 0.00000 -0.00002 0.00003 -0.00004 0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00005 -0.00001 0.00001 0.00001 0.00006 -0.00001 -0.00004 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00006 0.00001 -0.00005 0.00000 -0.00002 -0.00001 -0.00004 0.00004 -0.00005 0.00009 -0.00005 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00181 0.00192 0.00192 -0.00026 -0.00027 -0.00003 0.00000 -0.00001 0.00014 0.00016 0.00016 -0.00009 -0.00011 -0.00012 -0.00026 -0.00028 -0.00029 -0.00029 -0.00032 -0.00034 -0.00014 -0.00018 -0.00019 -0.00004 0.00002 0.00002 0.00010 0.00013 0.00016 0.00015 0.00017 0.00019 0.00019 0.00011 0.00013 0.00013 0.00057 0.00056 0.00059 0.00055 0.00054 0.00057 0.00059 0.00058 0.00061 -0.00013 -0.00015 -0.00014 -0.00016 -0.00018 -0.00018 -0.00018 -0.00020 -0.00019 0.00007 0.00006 0.00004 0.00006 0.00006 0.00004 0.00009 0.00008 0.00006 0.00002 0.00001 0.00003 0.00006 0.00006 0.00008 0.00005 0.00005 0.00007 -0.00032 -0.00027 -0.00031 -0.00028 -0.00023 -0.00027 -0.00030 -0.00025 -0.00029 0.00046 0.00039 0.00035 0.00040 0.00033 0.00030 0.00043 0.00036 0.00032 -0.00079 -0.00071 -0.00079 -0.00072 0.00010 0.00010 0.00002 0.00002 -0.00005 -0.00012 0.00002 -0.00004 -0.00004 -0.00005 -0.00004 -0.00005 0.00002 -0.00006 0.00003 -0.00005 2.82294 2.63962 2.37283 2.82888 2.80467 2.79764 2.57630 2.58597 2.93237 2.94365 2.09652 2.92250 2.09236 2.09252 2.91470 2.08864 2.11848 2.91970 2.09488 2.09111 2.09264 2.09243 2.92467 2.11805 2.09413 2.08959 2.08899 2.08678 2.88836 2.08717 2.08932 2.09034 2.09041 2.81939 2.67976 2.68435 2.66528 2.06601 2.06962 2.67421 2.06782 2.07122 2.02384 1.98362 1.99090 1.98173 2.04465 1.90105 2.00043 1.84901 1.95639 1.87648 1.87327 1.95941 1.90698 1.88663 1.93103 1.89973 1.87773 1.93718 1.89285 1.95434 1.90865 1.90940 1.85933 1.91938 1.92377 1.91913 1.91364 1.92734 1.85983 1.93381 1.89594 1.91054 1.90913 1.93290 1.88036 1.95641 1.95980 1.88214 1.90620 1.89732 1.85828 1.92144 1.93929 1.95818 1.87871 1.88055 1.88282 1.94382 1.89984 1.92633 1.92376 1.89795 1.87081 1.86531 1.88949 1.89089 1.96587 1.96375 1.88594 2.14896 1.94970 2.18453 2.14320 2.07160 2.06838 2.07035 2.08910 2.12373 2.15457 2.03999 2.08863 2.07299 2.11333 2.09686 2.15542 2.01840 2.10936 3.10789 -1.05343 0.98776 0.00063 -3.14087 0.99951 -1.20782 3.01344 -2.97423 1.10162 -0.96031 -1.01956 -3.11662 1.11989 2.94976 0.85270 -1.19397 2.62952 -1.50013 0.54171 -1.34332 0.81021 2.85206 0.00014 -3.14148 -0.00020 -3.14151 -0.96244 -3.11149 1.13313 1.26996 -0.87910 -2.91766 -2.95856 1.17557 -0.86300 -3.06421 -0.98458 1.12484 1.04051 3.12014 -1.05362 -1.01606 1.06357 -3.11020 0.95253 -1.15935 3.07848 3.08801 0.97613 -1.06923 -1.13541 3.03589 0.99054 0.96880 -1.12876 3.10549 3.05644 0.95889 -1.09005 -1.19647 2.98916 0.94022 -0.93795 1.15171 -3.06157 1.18000 -3.01352 -0.94362 -3.05901 -0.96934 1.10056 3.11591 -1.04273 1.00595 0.93253 3.05708 -1.17742 -1.08837 1.03617 3.08486 -3.11819 1.09212 -1.04482 1.05440 -1.01848 3.12776 -0.99170 -3.06457 1.08167 -0.00280 3.13928 3.13889 -0.00222 -3.14121 -0.00038 -0.00010 3.14073 3.14114 -0.00043 0.00001 -3.14156 0.00005 3.14115 -3.14076 0.00034 0.00011 3.14141 -3.14100 0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.003615 0.000629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.748719e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 13 14 14 5 7 10 17 19 6 11 20 8 21 22 9 23 24 9 25 26 27 28 12 29 30 31 32 33 13 34 35 36 37 15 16 17 18 38 39 19 40 41 1.4938 1.3969 1.2556 1.497 1.4842 1.4804 1.3633 1.3684 1.5517 1.5577 1.1094 1.5465 1.1072 1.1073 1.5424 1.1053 1.1211 1.545 1.1086 1.1066 1.1074 1.1073 1.5477 1.1208 1.1082 1.1058 1.1054 1.1043 1.5284 1.1045 1.1056 1.1062 1.1062 1.4919 1.4181 1.4205 1.4104 1.0933 1.0952 1.4151 1.0942 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 5 5 7 17 3 3 3 6 6 11 5 5 5 8 8 21 3 3 3 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 3 3 3 12 12 29 5 5 5 31 31 32 10 10 10 13 13 34 1 1 1 12 12 36 1 1 2 14 14 16 15 15 18 4 4 15 16 16 19 4 4 18 1 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 7 10 10 19 6 11 20 11 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 2 15 15 16 17 17 18 38 38 15 39 39 19 40 40 18 41 41 115.9559 113.6519 114.0665 113.542 117.151 108.9208 114.6137 105.9401 112.0961 107.514 107.3315 112.2644 109.2643 108.0939 110.6408 108.8473 107.5856 110.9933 108.4532 111.9754 109.3559 109.4015 106.5311 109.9709 110.2222 109.9601 109.6444 110.4288 106.5604 110.8007 108.6294 109.4654 109.3838 110.7478 107.7363 112.0967 112.289 107.8384 109.2167 108.7049 106.4722 110.0923 111.1109 112.1952 107.6426 107.7475 107.878 111.3691 108.8521 110.373 110.2233 108.7458 107.1903 106.8767 108.2579 108.3426 112.6308 112.5177 108.0564 123.1246 111.71 125.1653 122.7958 118.6954 118.5088 118.623 119.6956 121.6814 123.4476 116.884 119.6684 118.7735 121.0863 120.1401 123.496 115.6462 120.8577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 D109 14 14 14 13 13 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 19 19 17 17 3 3 3 11 11 11 20 20 20 3 3 3 6 6 6 20 20 20 5 5 5 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 10 10 10 34 34 34 35 35 35 1 1 2 2 14 14 17 17 14 14 16 16 15 15 38 38 16 16 40 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 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 13 13 13 14 14 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 17 17 19 19 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 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AuxInfo=1/0/N:11,8,9,18,12,6,16,19,7,10,13,17,5,15,14,4,3,2,1/CRV:4.3,7.3,8.3,12.3,14.3,15.3,16.2,18.1/rA:41OO1NN2CCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s7s8;s3;s5;s10;s1s12;s1s2;s14;s15;s4s15;s16;s4s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333414 0.000000 4.939249 6.597777 0.000000 4.843069 4.268742 9.755281 0.000000 6.198873 7.659386 1.497039 11.031850 0.000000 7.305775 8.985831 2.481020 12.078549 1.551718 0.000000 5.428894 7.165933 1.484177 10.089296 2.495325 2.929533 0.000000 7.701890 9.477605 2.935674 12.405003 2.572543 1.546514 2.541380 0.000000 6.657738 8.562227 2.494387 11.210212 2.973355 2.531999 1.542385 1.545036 0.000000 3.823768 5.216510 1.480444 8.659382 2.498084 3.830841 2.479868 4.375664 3.828803 0.000000 6.917552 8.030864 2.570987 11.732224 1.557682 2.579270 3.162422 3.213191 3.800097 3.108216 0.000000 2.427627 4.245944 2.512136 7.254511 3.806359 4.902118 3.174667 5.326438 4.430127 1.547678 4.630811 0.000000 1.493824 2.752329 3.859380 6.191866 4.994033 6.258434 4.515544 6.745047 5.881389 2.540739 5.551215 1.528448 0.000000 1.396864 1.255645 6.217827 3.784982 7.413923 8.605629 6.710960 9.029201 7.999436 4.980068 7.996988 3.726316 2.451392 0.000000 2.391420 2.441384 7.311207 2.451766 8.583240 9.651022 7.699311 10.003938 8.862596 6.210857 9.292953 4.805785 3.771223 1.491932 0.000000 2.778751 3.717701 7.302709 2.850819 8.643773 9.523452 7.583572 9.787478 8.559759 6.430711 9.533785 4.907450 4.271944 2.555126 1.418070 0.000000 3.702823 2.905471 8.639566 1.363296 9.875979 11.001357 9.035536 11.373587 10.241291 7.464185 10.500344 6.129084 4.951959 2.505762 1.420499 2.439597 0.000000 4.188586 4.873179 8.615036 2.452067 9.968267 10.771385 8.831732 10.988826 9.714347 7.809459 10.904054 6.274227 5.682084 3.825103 2.432361 1.410401 2.771730 0.000000 5.001199 5.047547 9.719159 1.368433 11.048498 11.952086 9.974787 12.209109 10.952075 8.782280 11.889152 7.287167 6.464800 4.260365 2.770894 2.431720 2.331062 1.415128 0.000000 6.113602 7.476984 2.093851 10.874469 1.109430 2.162131 3.407249 3.500592 3.913376 2.664290 2.164909 3.864236 4.912280 7.272909 8.452569 8.561106 9.711502 9.885398 10.927402 0.000000 8.240502 9.804074 3.439307 13.030797 2.183454 1.107225 3.935981 2.196561 3.501581 4.660177 2.741597 5.845287 7.121546 9.502629 10.597855 10.523029 11.925281 11.784631 12.944371 2.535065 0.000000 7.155709 8.982095 2.742055 11.806890 2.168239 1.107315 3.326422 2.173539 2.799464 4.060507 3.508789 4.854848 6.265197 8.489354 9.424082 9.178579 10.797549 10.365515 11.590374 2.397925 1.786881 0.000000 4.750556 6.595677 2.112544 9.232657 3.432407 3.916391 1.105257 3.494786 2.174985 2.636605 4.141705 2.777534 4.065361 6.028432 6.899375 6.707728 8.238392 7.912665 9.065176 4.197125 4.968931 4.120673 0.000000 5.920454 7.397486 2.169051 10.546035 2.826722 3.392680 1.121051 2.855904 2.187342 2.847584 2.897911 3.765191 4.882904 7.093897 8.172135 8.193570 9.441292 9.467369 10.533236 3.830871 4.221293 4.058454 1.784223 0.000000 8.167773 9.775298 3.382526 12.905480 2.878786 2.192218 2.846109 1.108560 2.183492 4.673438 2.940448 5.791872 7.103193 9.436645 10.492893 10.381768 11.824314 11.620596 12.790674 3.898234 2.516102 3.095256 3.855983 2.709409 0.000000 8.576098 10.448121 3.927682 13.199862 3.526509 2.187362 3.504259 1.106561 2.192057 5.397180 4.201689 6.242039 7.706113 9.932301 10.830578 10.509090 12.221792 11.649874 12.919060 4.323577 2.544787 2.488495 4.337687 3.869359 1.775573 0.000000 6.478925 8.553637 2.769801 10.892626 3.383789 2.815233 2.167135 2.179249 1.107379 4.072126 4.524039 4.372962 5.886794 7.862003 8.594342 8.145149 10.002700 9.228452 10.525451 4.108039 3.831780 2.628394 2.459676 3.091741 3.093048 2.495040 0.000000 7.223434 9.113651 3.445272 11.610098 3.971329 3.501998 2.177889 2.196646 1.107261 4.642997 4.558845 5.145125 6.531576 8.530547 9.328201 8.979703 10.686482 10.075930 11.313808 4.967579 4.358913 3.823974 2.521579 2.474205 2.495876 2.563806 1.788681 0.000000 4.101944 5.145797 2.169478 8.810405 3.012191 4.396705 2.687674 4.733228 4.185470 1.120822 3.079435 2.189397 2.733130 5.091687 6.404672 6.774652 7.568549 8.164162 9.043640 3.360552 5.153293 4.841377 2.818051 2.608776 4.784792 5.816144 4.655267 4.821678 0.000000 4.146223 5.266903 2.103538 8.890036 2.533294 3.982411 3.396575 4.858609 4.596095 1.108166 3.074526 2.173332 2.791455 5.176161 6.472425 6.804621 7.658017 8.191724 9.096369 2.253005 4.629256 4.171801 3.699350 3.725080 5.155480 5.853074 4.794412 5.509157 1.785678 0.000000 7.857294 8.896741 3.508302 12.659500 2.198293 2.826745 4.158602 3.638785 4.554570 4.074277 1.105759 5.590710 6.474484 8.912081 10.225690 10.483924 11.416273 11.855162 12.834203 2.487284 2.535316 3.758028 5.181014 3.919804 3.306000 4.455719 5.236793 5.314826 4.106250 3.836017 0.000000 6.429425 7.273364 2.831479 11.157532 2.211053 3.541814 3.548855 4.193978 4.521442 2.799599 1.105440 4.336942 4.983451 7.380942 8.751841 9.143529 9.880088 10.540843 11.428678 2.519967 3.768849 4.349030 4.347299 3.195922 3.928146 5.230161 5.215703 5.254645 2.532847 2.619976 1.784835 0.000000 7.305936 8.458572 2.906420 12.089965 2.223822 2.864689 2.946070 2.931613 3.478965 3.571883 1.104275 5.022924 5.985464 8.397293 9.662212 9.864441 10.876764 11.215823 12.218671 3.105838 3.083175 3.905134 3.943849 2.369369 2.339443 3.919709 4.399479 4.008234 3.332361 3.825419 1.785088 1.786313 0.000000 2.673475 4.674665 2.754523 7.296755 3.922347 4.830143 3.606082 5.412216 4.582048 2.172528 5.024183 1.104479 2.173278 4.005821 4.900027 4.808546 6.260946 6.110267 7.204939 3.785127 5.765430 4.540483 3.280147 4.408930 6.053093 6.213115 4.279619 5.399879 3.096122 2.486783 5.878817 4.867082 5.534727 0.000000 2.621651 4.610320 2.762611 7.215514 4.228307 5.127459 2.879878 5.234440 4.079477 2.192966 5.041338 1.105617 2.155156 3.938771 4.826300 4.743118 6.180963 6.043318 7.129119 4.523939 6.157206 5.094784 2.136938 3.486479 5.694848 6.101323 4.007406 4.604470 2.578711 3.095654 6.074695 4.861053 5.213598 1.778782 0.000000 2.119080 2.718984 4.224696 6.411572 5.107189 6.451188 5.150399 7.159973 6.488391 2.846678 5.619067 2.204746 1.106165 2.718707 4.092958 4.747331 5.133891 6.128228 6.801200 4.800081 7.202636 6.437206 4.880902 5.508620 7.518312 8.126006 6.488394 7.246994 3.119941 2.645955 6.416945 4.961280 6.221449 2.542273 3.098957 0.000000 2.120192 2.666786 4.193602 6.388978 5.301299 6.636781 4.634925 6.986376 6.111995 2.823808 5.577579 2.203366 1.106190 2.691164 4.076360 4.749999 5.105702 6.130349 6.791389 5.362017 7.476056 6.808704 4.174590 4.756166 7.185568 8.003742 6.290460 6.644322 2.552308 3.187186 6.539742 4.895052 5.878866 3.111779 2.541348 1.790473 0.000000 2.430500 4.038096 6.437157 3.943983 7.797915 8.582729 6.685643 8.813151 7.574114 5.709177 8.776300 4.161957 3.836192 2.784465 2.177673 1.093285 3.433412 2.191842 3.437804 7.756000 9.601398 8.201243 5.810141 7.373409 9.453292 9.494598 7.107136 8.004371 6.151644 6.153499 9.728074 8.483412 9.090203 3.972189 3.920402 4.423048 4.439718 0.000000 4.069756 2.592698 8.908006 2.099602 10.069838 11.297448 9.361003 11.721326 10.659293 7.624652 10.557389 6.427121 5.086118 2.702647 2.181141 3.434630 1.095197 3.866819 3.313755 9.876654 12.173305 11.171710 8.629144 9.669887 12.097648 12.626173 10.511936 11.126354 7.621516 7.733935 11.443081 9.842559 10.953122 6.662332 6.581526 5.133123 5.092636 4.342989 0.000000 4.863577 5.854255 8.896540 3.428512 10.262403 10.925767 9.037518 11.077335 9.768754 8.249563 11.296247 6.702189 6.330926 4.733697 3.436279 2.186393 3.865116 1.094241 2.180595 10.211147 11.957656 10.445834 8.096117 9.745812 11.771062 11.650969 9.189594 10.086919 8.680036 8.685835 12.245967 11.029989 11.579292 6.437037 6.378503 6.834427 6.845284 2.549586 4.959935 0.000000 6.080289 6.109848 10.735597 2.090990 12.074873 12.931821 10.955514 13.160946 11.877306 9.840320 12.947195 8.331731 7.551432 5.354684 3.866371 3.434433 3.304680 2.189744 1.096043 11.955700 13.933395 12.533871 10.022792 11.532489 13.766135 13.834211 11.409420 12.206317 10.115048 10.164639 13.894208 12.506688 13.265546 8.212110 8.136336 7.887182 7.878457 4.362633 4.182944 2.526739 0.000000 1.0530577 0.1043356 0.0975689 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= 223 223 223 223 223 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 63300 LenC2= 10107 LenP2D= 31754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.51D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 222 222 222 222 222 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -843.217885200376 -843.348145965803 -0.130260765427 -843.457982759873 -0.109836794069 -842.662600109710 0.795382650162 -843.520334285151 -0.857734175441 -843.594925638930 -0.074591353778 -843.599511741333 -0.004586102403 -843.599990036144 -0.000478294811 -843.600050282447 -0.000060246303 -843.600060381509 -0.000010099062 -843.600272718385 -0.000212336876 -843.600272842229 -0.000000123845 -843.600273086540 -0.000000244310 -843.600273339518 -0.000000252978 -843.600273383273 -0.000000043755 -843.600273384566 -0.000000001294 -843.600273384747 -0.000000000180 -843.600273384774 -0.000000000027 -843.600273385 18 8.407837342786e+02 -4.708612881911e+03 1.652505091093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53994881e+00 1.03266547e+00 4.70480464e-02 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 8 8 7 7 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 0.004264971 0.022564452 -0.002276683 -0.005460809 -0.050334898 0.006009105 0.003735371 0.004611821 -0.004762809 0.011532424 -0.004357292 0.001072316 -0.011505012 0.001565213 -0.005051822 -0.000848618 0.001597021 -0.004329315 -0.008788618 0.015315082 -0.003053261 -0.003079532 0.001368351 0.000447073 -0.003938829 0.001869274 0.001036600 0.007293366 0.007362449 -0.005607710 -0.000607033 -0.004578397 0.003797713 0.015985235 -0.000267059 0.000340238 -0.031433353 -0.014876864 -0.003400239 0.026469789 0.032395122 -0.002749499 -0.040307284 -0.016018595 0.000258985 -0.007963500 0.036344740 -0.004821701 0.034230541 -0.018065227 0.003632962 -0.005694935 0.012801041 -0.001777109 0.022092055 0.004620814 0.000289672 0.004284051 -0.003629993 -0.005910027 -0.004726404 -0.005692059 -0.000870737 0.003259003 0.002425796 -0.005159152 0.009545395 -0.003379835 -0.001965365 -0.002332664 -0.005242210 0.013872020 -0.003064482 -0.002883616 0.006981192 -0.005793843 0.004364896 -0.001212059 0.003116628 0.001986995 -0.005548384 0.001460392 0.004423692 0.006363101 0.001005423 -0.008625562 0.012358519 -0.002537526 -0.004551350 -0.005415246 -0.005520496 -0.001903006 -0.001865483 0.004598098 -0.005099355 0.001733155 -0.000631701 0.002891394 0.006229051 -0.002297819 0.001259022 -0.005620675 -0.003694989 0.004590966 0.005474916 0.001319603 -0.007808052 -0.002886333 0.000288704 -0.006419386 0.004576974 -0.007138018 -0.004416623 0.000175233 -0.004279438 -0.007740372 0.000771329 0.000495384 0.006662697 -0.000807504 0.006668470 0.004868913 -0.000329039 0.050334898 0.010834873 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -843.621473324100 -843.621490133964 -0.000016809864 -843.621490001520 0.000000132444 -843.621490198632 -0.000000197112 -843.621490225318 -0.000000026686 -843.621490229135 -0.000000003818 -843.621490229476 -0.000000000341 -843.621490229496 -0.000000000020 -843.621490229489 0.000000000007 -843.621490229 9 8.393948575992e+02 -4.653217268415e+03 1.625791653072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811847 -18.765697 -14.011140 -13.984355 -10.036630 -9.959545 -9.951596 -9.949277 -9.942439 -9.938766 -9.930985 -9.926229 -9.925338 -9.915263 -9.901301 -9.890506 -9.889736 -9.888477 -9.882265 -1.012653 -0.935284 -0.877120 -0.838773 -0.756197 -0.731842 -0.715802 -0.702193 -0.692628 -0.640882 -0.619761 -0.597858 -0.582913 -0.566933 -0.547994 -0.530246 -0.522610 -0.486075 -0.472852 -0.457877 -0.447301 -0.443746 -0.442528 -0.410452 -0.408290 -0.407105 -0.401043 -0.398654 -0.381194 -0.372615 -0.369691 -0.368117 -0.359586 -0.357183 -0.346758 -0.344705 -0.337371 -0.331340 -0.321929 -0.315844 -0.305669 -0.300614 -0.295391 -0.276015 -0.272699 -0.268663 -0.265803 -0.261696 -0.252831 -0.236747 -0.210240 -0.159728 -0.099710 -0.070295 -0.012145 0.040794 0.073171 0.076190 0.085866 0.090012 0.093144 0.098139 0.102375 0.106345 0.115301 0.119557 0.123071 0.129634 0.133642 0.136037 0.143759 0.148998 0.153272 0.155599 0.165296 0.172267 0.173059 0.174783 0.180104 0.182189 0.192317 0.193336 0.197920 0.202205 0.209914 0.211032 0.213413 0.217206 0.224637 0.225284 0.233556 0.236626 0.240922 0.250703 0.255185 0.263698 0.268993 0.271975 0.278980 0.285949 0.302442 0.304162 0.305228 0.313915 0.319361 0.323025 0.326395 0.330763 0.332001 0.341150 0.357372 0.359321 0.365179 0.376513 0.385011 0.386117 0.388678 0.389218 0.399379 0.407166 0.420390 0.423691 0.425896 0.430735 0.436648 0.446849 0.466944 0.473708 0.479429 0.491144 0.493073 0.503630 0.509760 0.522010 0.528464 0.544429 0.554047 0.570002 0.586453 0.600156 0.615920 0.620873 0.645413 0.656344 0.679857 0.698208 0.720447 0.752556 0.768759 0.822398 0.825504 0.839324 0.841266 0.854578 0.861879 0.871177 0.894312 0.916362 0.924356 0.930468 0.934604 0.946841 0.967756 0.988633 0.997128 1.000790 1.012824 1.030190 1.034520 1.047479 1.057291 1.076358 1.095359 1.113471 1.116864 1.124121 1.126328 1.139628 1.172964 1.175433 1.191143 1.203735 1.214189 1.226913 1.249092 1.272120 1.289696 1.297134 1.345450 1.393184 1.444655 1.469133 1.483592 1.582507 1.666217 1.765723 22.288321 22.454604 22.470094 22.513939 22.548851 22.568619 22.573563 22.589918 22.616467 22.645639 22.646835 22.664046 22.678003 22.679567 22.708796 31.504017 31.565063 41.510828 41.549983 29.115508 29.117066 22.046563 22.048967 15.956231 15.958954 15.955875 15.954339 15.953080 15.954647 15.955035 15.960223 15.958595 15.958280 15.956334 15.958476 15.957697 15.957453 15.956697 2.482451 2.807454 1.832912 1.673847 1.710570 1.437125 1.639657 1.551706 1.425372 1.609749 1.495518 1.608715 1.570831 1.499861 1.396624 1.362975 1.670753 1.297270 1.274262 1.508216 1.061162 1.082190 1.588176 1.199851 1.233401 1.439180 1.797454 1.289147 1.166689 1.137927 1.358383 1.240856 1.221303 1.129797 1.381086 1.325255 1.411936 1.417380 1.310919 1.159457 1.951177 1.166666 1.210256 1.169891 1.414666 1.355065 1.404419 2.145692 1.315967 2.422987 1.931002 1.722205 1.798643 1.592346 2.017691 2.222569 1.100796 1.116399 1.924631 1.279952 1.027566 1.230453 1.093833 1.198372 1.169082 1.344126 1.152900 1.309352 1.288339 1.357230 1.156517 1.396053 1.092092 1.731163 1.452950 1.709826 1.356542 1.307887 1.560277 1.368918 1.345741 1.103347 1.363661 1.484844 1.412083 1.449462 1.479220 1.608365 1.193655 1.474677 1.302978 1.414775 1.286607 1.510143 1.507049 1.585152 1.371938 1.208295 1.405307 1.483926 1.393307 1.370928 1.345975 1.373029 1.667051 1.391700 1.587531 1.577452 1.993853 1.890754 1.746298 1.683136 1.876142 1.848554 1.542585 2.109536 2.134415 2.078339 2.221552 2.284798 2.274864 2.293569 2.323389 1.725495 1.865522 2.352187 2.233071 1.745929 2.722318 2.336478 2.449908 2.247632 1.776693 1.823917 2.042567 2.386270 1.943589 2.169306 2.724059 2.058135 2.685841 2.063194 2.188819 2.168133 2.135971 1.926246 2.633328 2.386485 2.338252 2.643052 2.394838 2.733719 2.758507 2.881280 2.879965 2.589478 2.710007 2.881034 2.898303 2.813222 2.802024 2.933612 2.816599 2.919287 2.944378 2.962164 3.062819 2.913571 2.912136 2.614198 2.968150 2.649427 2.601045 2.632494 2.670219 2.688912 2.628521 2.682441 2.715828 2.769897 2.756888 2.730946 2.721540 2.920601 2.875379 2.760674 2.854958 2.784313 3.109014 2.779498 2.953605 3.466262 3.131488 3.975484 5.032900 5.342225 57.409130 57.408131 57.409469 57.411295 57.400407 57.412184 57.401152 57.401187 57.404408 57.390288 57.388686 57.381223 57.376878 57.383819 57.384758 80.069623 80.071848 105.849075 105.840172 8.393948575992D+02 PT4266.300S 2017-05-14T03:41:55.000+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 O O N N 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 -0.250065 -0.219999 -0.064750 0.009952 -0.058003 -0.426381 -0.372592 -0.427858 -0.417188 -0.353131 -0.763098 -0.436871 -0.277909 0.198678 0.217676 -0.273381 -0.438260 -0.194344 -0.340827 0.221238 0.195697 0.213821 0.211108 0.182718 0.204448 0.216684 0.209241 0.195253 0.178720 0.215476 0.225411 0.228660 0.225259 0.233208 0.220628 0.221982 0.222073 0.285223 0.287836 0.242062 0.251606 0.00000 -9.95954 -9.95160 -9.94928 -9.94244 -9.93877 -9.93098 -9.92623 -9.92534 -9.91526 -9.90130 -9.89051 -9.88974 -9.88848 -9.88227 -1.01265 -0.93528 -0.87712 -0.83877 -0.75620 -0.73184 -0.71580 -0.70219 -0.69263 -0.64088 -0.61976 -0.59786 -0.58291 -0.56693 -0.54799 -0.53025 -0.52261 -0.48607 -0.47285 -0.45788 -0.44730 -0.44375 -0.44253 -0.41045 -0.40829 -0.40711 -0.40104 -0.39865 -0.38119 -0.37262 -0.36969 -0.36812 -0.35959 -0.35718 -0.34676 -0.34471 -0.33737 -0.33134 -0.32193 -0.31584 -0.30567 -0.30061 -0.29539 -0.27601 -0.27270 -0.26866 -0.26580 -0.26170 -0.25283 -0.23675 -0.21024 -0.15973 -0.09971 -0.07029 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13240 0.85927 0.94940 0.90545 0.97496 1.18917 1.25137 0.16583 0.39748 0.45936 1.13254 0.85915 0.97634 0.86016 1.30983 1.04605 1.01718 0.45010 0.22296 0.37066 1.15937 0.83090 0.82375 0.77390 0.91825 1.02008 1.07863 0.09101 0.18613 0.21306 1.15982 0.83028 0.89535 0.74930 1.12380 0.96079 0.82234 0.21182 -0.02006 0.26964 1.17442 0.81411 0.73193 0.57560 0.81714 0.86319 0.88732 0.04276 0.05964 0.10208 1.17430 0.81419 0.72332 0.63970 0.89383 0.87792 0.88484 0.13161 0.10784 0.15621 1.17433 0.81420 0.73032 0.63400 0.92543 0.86620 0.83769 0.15081 0.10503 0.12881 1.17429 0.81428 0.72301 0.62097 0.87931 0.89191 0.88462 0.13944 0.16161 0.12557 1.17429 0.81423 0.72432 0.62163 0.86403 0.87954 0.91476 0.07314 0.14413 0.18099 1.17434 0.81422 0.73075 0.63184 0.82688 0.86387 0.93692 0.03418 0.13354 0.19562 1.17424 0.81435 0.72359 0.69151 0.90886 0.89327 0.90642 0.21874 0.21090 0.19630 1.17426 0.81416 0.72554 0.61479 0.85018 0.88517 0.93699 0.05268 0.13567 0.21540 1.17443 0.81415 0.74715 0.62247 0.72828 0.87540 0.97260 0.01424 0.10515 0.20859 1.17460 0.81388 0.80469 0.23235 0.84801 0.86297 0.74322 0.07255 0.08231 0.16291 1.17433 0.81391 0.75427 0.46758 0.90522 0.90814 0.80280 -0.08812 -0.16601 0.21397 1.17443 0.81400 0.76060 0.54508 0.96113 0.90723 0.72707 0.12880 0.04592 0.20143 1.17443 0.81402 0.76655 0.55335 0.87913 0.95478 0.74090 0.15148 0.17989 0.19823 1.17440 0.81414 0.75711 0.50565 0.91193 0.93511 0.76649 -0.09035 0.16532 0.24038 1.17447 0.81417 0.77279 0.49924 0.95960 0.86802 0.74074 0.16741 0.11178 0.21025 0.52002 0.26812 0.51408 0.29707 0.51307 0.27879 0.51894 0.27917 0.51253 0.30764 0.51459 0.28893 0.51530 0.27178 0.51232 0.28402 0.51397 0.29408 0.51213 0.31448 0.51602 0.27836 0.50969 0.27102 0.51277 0.26050 0.51244 0.26724 0.51086 0.26063 0.51333 0.27447 0.51270 0.25969 0.51212 0.26022 0.51053 0.20914 0.51123 0.20752 0.51284 0.25128 0.51549 0.23785 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 O O N N 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 -0.284686 -0.244957 -0.095088 -0.003089 -0.068197 -0.403749 -0.366816 -0.415005 -0.391066 -0.342154 -0.738186 -0.404852 -0.262467 0.202512 0.213896 -0.265691 -0.412764 -0.180192 -0.318474 0.211865 0.188847 0.208141 0.201892 0.179832 0.196474 0.212917 0.203660 0.191954 0.173395 0.205622 0.219289 0.226734 0.220324 0.228501 0.212201 0.227609 0.227655 0.280333 0.281244 0.235873 0.246660 0.00000 -1.51052314e+00 1.01303378e+00 -1.72369975e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8394 2.5749 -0.4381 4.6436 -125.7872 -113.2432 -115.0062 16.9346 -5.0088 1.0285 -7.7750 4.7690 3.0060 16.9346 -5.0088 1.0285 -98.2110 26.5709 -6.7951 33.4695 75.1919 -24.5512 14.2539 -3.7459 -14.1878 -10.7760 -13789.8719 -1237.5892 -352.0608 449.1959 -13.6735 83.0630 26.6600 98.8426 31.4797 -2212.9272 -2247.5021 -261.4828 -15.5182 3.6968 -14.0932 0 -843.6214902 2.424E-9 7.574E-6 -5.7805236,3.5456318,2.2348918,12.5904621,-3.7239355,0.7646477 C01 [X(C15H22N2O2)] -1.5105231 1.0130338 -0.17237 @ 0.000007653 -0.000023012 0.000023368 0.000000896 -0.000024127 -0.000001336 -0.000013692 -0.000005819 -0.000005064 0.000013957 -0.000000288 -0.000005314 0.000022452 0.000012886 0.000003547 -0.000006172 0.000010051 0.000002236 -0.000000779 0.000005540 0.000002760 0.000003921 -0.000003118 0.000007960 -0.000001354 0.000002982 0.000001786 0.000012493 0.000004393 -0.000006684 -0.000006088 -0.000006856 0.000009256 -0.000005678 0.000000108 -0.000002448 0.000014350 0.000011839 -0.000018623 -0.000022952 0.000028621 -0.000021440 -0.000002975 0.000000448 -0.000003960 0.000001960 0.000006208 -0.000005362 -0.000007152 -0.000011953 -0.000006901 0.000000508 -0.000002839 -0.000002972 -0.000000294 -0.000004742 0.000000070 -0.000001344 0.000002397 0.000000552 -0.000001113 0.000001531 0.000004833 -0.000002796 0.000006562 0.000003880 0.000004326 -0.000003500 0.000001352 -0.000000405 -0.000003086 0.000005161 -0.000000580 0.000003823 0.000004828 0.000000409 0.000005639 0.000004472 0.000001363 0.000001312 0.000004610 0.000001515 0.000000406 0.000007909 0.000001069 -0.000002151 0.000003125 -0.000005321 -0.000001970 -0.000000771 -0.000000268 0.000003371 -0.000002583 -0.000000538 0.000000828 0.000001752 -0.000000867 0.000001077 0.000001398 -0.000002973 -0.000000770 -0.000000764 0.000001675 0.000000990 0.000001133 0.000002119 -0.000003221 -0.000000352 -0.000005703 -0.000003366 0.000001324 -0.000001994 -0.000002933 -0.000000433 -0.000000683 -0.000003391 -0.000005125 -0.000000370 -0.000000839 -0.000001683 0.000001427 -0.000003030 -0.000005497 240.17269999999985 AuxInfo=1/0/N:11,8,9,18,12,6,16,19,7,10,13,17,5,15,14,4,3,2,1/CRV:4.3,7.3,8.3,12.3,14.3,15.3,16.2,18.1/rA:41OO1NN2CCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s7s8;s3;s5;s10;s1s12;s1s2;s14;s15;s4s15;s16;s4s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000046478 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:11,8,9,18,12,6,16,19,7,10,13,17,5,15,14,4,3,2,1/CRV:4.3,7.3,8.3,12.3,14.3,15.3,16.2,18.1/rA:41OO1NN2CCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s7s8;s3;s5;s10;s1s12;s1s2;s14;s15;s4s15;s16;s4s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20640.inp" -scrdir="/scratch/" chk=000046478-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 000046478 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000597 0.000083 0.079349 0.026970 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.732940e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1344.4092262587 234 544 234 71 71 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 41 41 41 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 0 240.17269999999985 AuxInfo=1/0/N:11,8,9,18,12,6,16,19,7,10,13,17,5,15,14,4,3,2,1/CRV:4.3,7.3,8.3,12.3,14.3,15.3,16.2,18.1/rA:41OO1NN2CCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s7s8;s3;s5;s10;s1s12;s1s2;s14;s15;s4s15;s16;s4s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333414 0.000000 4.939249 6.597777 0.000000 4.843070 4.268742 9.755282 0.000000 6.198873 7.659386 1.497039 11.031851 0.000000 7.305774 8.985831 2.481020 12.078549 1.551718 0.000000 5.428894 7.165932 1.484177 10.089296 2.495325 2.929533 0.000000 7.701889 9.477605 2.935674 12.405003 2.572543 1.546514 2.541380 0.000000 6.657738 8.562227 2.494387 11.210213 2.973355 2.531999 1.542386 1.545035 0.000000 3.823767 5.216510 1.480444 8.659382 2.498084 3.830841 2.479868 4.375664 3.828803 0.000000 6.917552 8.030864 2.570988 11.732224 1.557682 2.579270 3.162422 3.213191 3.800097 3.108216 0.000000 2.427626 4.245943 2.512136 7.254511 3.806360 4.902118 3.174668 5.326438 4.430128 1.547678 4.630812 0.000000 1.493824 2.752328 3.859380 6.191867 4.994033 6.258434 4.515543 6.745046 5.881389 2.540739 5.551215 1.528448 0.000000 1.396864 1.255645 6.217827 3.784983 7.413923 8.605629 6.710960 9.029201 7.999436 4.980068 7.996989 3.726316 2.451392 0.000000 2.391420 2.441384 7.311206 2.451767 8.583240 9.651021 7.699311 10.003938 8.862596 6.210856 9.292954 4.805784 3.771222 1.491932 0.000000 2.778751 3.717700 7.302710 2.850819 8.643773 9.523452 7.583572 9.787478 8.559759 6.430711 9.533785 4.907449 4.271944 2.555125 1.418070 0.000000 3.702823 2.905471 8.639566 1.363296 9.875979 11.001357 9.035536 11.373588 10.241292 7.464185 10.500345 6.129084 4.951959 2.505762 1.420499 2.439597 0.000000 4.188586 4.873180 8.615036 2.452067 9.968267 10.771385 8.831733 10.988827 9.714348 7.809459 10.904055 6.274227 5.682085 3.825103 2.432362 1.410401 2.771731 0.000000 5.001199 5.047547 9.719159 1.368433 11.048498 11.952085 9.974788 12.209109 10.952075 8.782279 11.889153 7.287167 6.464801 4.260365 2.770894 2.431720 2.331062 1.415127 0.000000 6.113602 7.476985 2.093851 10.874470 1.109430 2.162130 3.407249 3.500592 3.913375 2.664291 2.164910 3.864236 4.912281 7.272909 8.452569 8.561106 9.711502 9.885398 10.927402 0.000000 8.240502 9.804073 3.439306 13.030797 2.183453 1.107225 3.935981 2.196561 3.501581 4.660176 2.741596 5.845287 7.121545 9.502629 10.597855 10.523028 11.925281 11.784630 12.944371 2.535065 0.000000 7.155708 8.982095 2.742055 11.806890 2.168239 1.107315 3.326422 2.173539 2.799464 4.060507 3.508790 4.854849 6.265196 8.489353 9.424082 9.178579 10.797549 10.365515 11.590373 2.397925 1.786881 0.000000 4.750556 6.595676 2.112545 9.232658 3.432407 3.916391 1.105257 3.494786 2.174985 2.636605 4.141705 2.777535 4.065361 6.028433 6.899375 6.707729 8.238393 7.912665 9.065176 4.197126 4.968930 4.120673 0.000000 5.920454 7.397486 2.169051 10.546035 2.826723 3.392681 1.121050 2.855904 2.187342 2.847584 2.897911 3.765191 4.882904 7.093897 8.172134 8.193570 9.441292 9.467370 10.533236 3.830871 4.221293 4.058454 1.784224 0.000000 8.167772 9.775297 3.382525 12.905480 2.878786 2.192218 2.846108 1.108560 2.183492 4.673437 2.940447 5.791871 7.103193 9.436644 10.492893 10.381768 11.824314 11.620596 12.790673 3.898234 2.516101 3.095256 3.855983 2.709409 0.000000 8.576098 10.448121 3.927682 13.199862 3.526510 2.187362 3.504259 1.106561 2.192057 5.397180 4.201689 6.242040 7.706113 9.932301 10.830578 10.509090 12.221793 11.649874 12.919060 4.323577 2.544787 2.488495 4.337687 3.869359 1.775573 0.000000 6.478925 8.553637 2.769801 10.892627 3.383789 2.815232 2.167135 2.179248 1.107379 4.072126 4.524039 4.372963 5.886794 7.862004 8.594343 8.145150 10.002700 9.228452 10.525451 4.108039 3.831780 2.628394 2.459675 3.091740 3.093047 2.495040 0.000000 7.223435 9.113651 3.445273 11.610099 3.971330 3.501998 2.177890 2.196646 1.107261 4.642997 4.558845 5.145126 6.531577 8.530548 9.328202 8.979703 10.686482 10.075930 11.313808 4.967579 4.358913 3.823974 2.521579 2.474205 2.495876 2.563806 1.788681 0.000000 4.101945 5.145797 2.169478 8.810406 3.012191 4.396704 2.687673 4.733227 4.185469 1.120821 3.079435 2.189396 2.733130 5.091687 6.404672 6.774652 7.568549 8.164162 9.043640 3.360552 5.153292 4.841376 2.818051 2.608776 4.784791 5.816144 4.655266 4.821678 0.000000 4.146224 5.266903 2.103537 8.890037 2.533294 3.982410 3.396574 4.858609 4.596095 1.108166 3.074526 2.173332 2.791455 5.176161 6.472425 6.804622 7.658018 8.191724 9.096369 2.253005 4.629255 4.171800 3.699350 3.725080 5.155479 5.853074 4.794412 5.509157 1.785677 0.000000 7.857294 8.896740 3.508302 12.659500 2.198292 2.826745 4.158601 3.638785 4.554569 4.074277 1.105758 5.590710 6.474484 8.912081 10.225690 10.483924 11.416273 11.855162 12.834202 2.487284 2.535316 3.758028 5.181014 3.919804 3.305999 4.455719 5.236793 5.314826 4.106249 3.836017 0.000000 6.429425 7.273363 2.831480 11.157532 2.211053 3.541815 3.548855 4.193978 4.521442 2.799600 1.105440 4.336943 4.983452 7.380943 8.751841 9.143530 9.880088 10.540843 11.428679 2.519968 3.768849 4.349031 4.347300 3.195922 3.928145 5.230162 5.215703 5.254646 2.532847 2.619977 1.784835 0.000000 7.305936 8.458572 2.906420 12.089966 2.223823 2.864689 2.946069 2.931613 3.478964 3.571883 1.104275 5.022924 5.985464 8.397293 9.662212 9.864441 10.876764 11.215824 12.218671 3.105839 3.083176 3.905134 3.943849 2.369369 2.339443 3.919709 4.399479 4.008235 3.332361 3.825419 1.785088 1.786313 0.000000 2.673475 4.674664 2.754523 7.296755 3.922347 4.830142 3.606082 5.412216 4.582048 2.172527 5.024184 1.104480 2.173278 4.005821 4.900027 4.808547 6.260946 6.110267 7.204939 3.785127 5.765429 4.540483 3.280147 4.408930 6.053092 6.213115 4.279619 5.399880 3.096121 2.486782 5.878816 4.867082 5.534727 0.000000 2.621651 4.610320 2.762611 7.215515 4.228308 5.127459 2.879878 5.234440 4.079477 2.192966 5.041339 1.105618 2.155156 3.938771 4.826300 4.743118 6.180963 6.043319 7.129119 4.523940 6.157205 5.094784 2.136938 3.486479 5.694848 6.101323 4.007406 4.604470 2.578711 3.095654 6.074695 4.861053 5.213598 1.778783 0.000000 2.119080 2.718984 4.224696 6.411573 5.107189 6.451188 5.150399 7.159973 6.488391 2.846677 5.619067 2.204745 1.106166 2.718707 4.092958 4.747331 5.133892 6.128229 6.801200 4.800081 7.202635 6.437206 4.880902 5.508620 7.518311 8.126006 6.488394 7.246994 3.119941 2.645955 6.416944 4.961280 6.221449 2.542273 3.098958 0.000000 2.120193 2.666786 4.193602 6.388978 5.301299 6.636781 4.634925 6.986376 6.111995 2.823808 5.577579 2.203366 1.106190 2.691164 4.076360 4.749999 5.105702 6.130349 6.791389 5.362017 7.476056 6.808704 4.174590 4.756166 7.185567 8.003742 6.290460 6.644323 2.552308 3.187187 6.539742 4.895052 5.878866 3.111779 2.541348 1.790474 0.000000 2.430500 4.038096 6.437157 3.943984 7.797916 8.582729 6.685643 8.813151 7.574114 5.709177 8.776300 4.161957 3.836192 2.784465 2.177673 1.093285 3.433413 2.191842 3.437804 7.756000 9.601398 8.201242 5.810141 7.373409 9.453292 9.494598 7.107136 8.004372 6.151644 6.153499 9.728074 8.483413 9.090204 3.972190 3.920402 4.423049 4.439718 0.000000 4.069756 2.592698 8.908006 2.099602 10.069838 11.297448 9.361003 11.721326 10.659293 7.624652 10.557389 6.427121 5.086118 2.702647 2.181141 3.434630 1.095197 3.866820 3.313756 9.876654 12.173304 11.171710 8.629145 9.669888 12.097647 12.626174 10.511936 11.126355 7.621517 7.733935 11.443081 9.842559 10.953122 6.662332 6.581526 5.133123 5.092636 4.342989 0.000000 4.863577 5.854255 8.896540 3.428512 10.262403 10.925766 9.037519 11.077335 9.768754 8.249563 11.296247 6.702189 6.330926 4.733697 3.436280 2.186393 3.865117 1.094241 2.180595 10.211148 11.957655 10.445834 8.096117 9.745812 11.771062 11.650969 9.189594 10.086919 8.680036 8.685835 12.245967 11.029990 11.579292 6.437037 6.378503 6.834427 6.845284 2.549586 4.959935 0.000000 6.080289 6.109848 10.735597 2.090990 12.074874 12.931820 10.955514 13.160946 11.877307 9.840320 12.947195 8.331731 7.551433 5.354684 3.866372 3.434433 3.304680 2.189744 1.096043 11.955700 13.933395 12.533870 10.022792 11.532489 13.766134 13.834211 11.409420 12.206317 10.115048 10.164640 13.894208 12.506688 13.265546 8.212111 8.136337 7.887183 7.878457 4.362633 4.182945 2.526739 0.000000 C15H22N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:11,8,9,18,12,6,16,19,7,10,13,17,5,15,14,4,3,2,1/CRV:4.3,7.3,8.3,12.3,14.3,15.3,16.2,18.1/rA:41OO1NN2CCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s7s8;s3;s5;s10;s1s12;s1s2;s14;s15;s4s15;s16;s4s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0530576 0.1043356 0.0975689 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= 63300 LenC2= 10107 LenP2D= 31754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.51D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 220 220 220 220 220 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -843.261314200790 -843.378082912127 -0.116768711337 -843.438655101600 -0.060572189473 -842.846106666141 0.592548435459 -843.567772780451 -0.721666114310 -843.617639029607 -0.049866249156 -843.621012370032 -0.003373340424 -843.621133127180 -0.000120757148 -843.621161454803 -0.000028327624 -843.621482984448 -0.000321529645 -843.621482189361 0.000000795087 -843.621483571563 -0.000001382201 -843.621484583799 -0.000001012237 -843.621484748719 -0.000000164919 -843.621484754837 -0.000000006119 -843.621484755323 -0.000000000486 -843.621484755363 -0.000000000040 -843.621484755373 -0.000000000010 -843.621484755 18 8.393949161180e+02 -4.653217497569e+03 1.625791870437e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502159. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 3.10D+02 1.01D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.41D+02 3.12D+00. 123 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 6.23D-01 9.96D-02. 123 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 4.53D-04 3.18D-03. 68 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.25D-07 5.89D-05. 8 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 4.24D-12 2.71D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 8.33D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 570 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.507 -10.067 180.820 3.022 6.097 118.199 360.098 -10.642 349.371 6.395 24.666 200.795 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2802S 2017-05-14T03:54:18.000+02:00 -18.81185 -18.76570 -14.01114 -13.98433 -10.03663 -9.95954 -9.95159 -9.94928 -9.94244 -9.93876 -9.93098 -9.92623 -9.92533 -9.91526 -9.90130 -9.89051 -9.88974 -9.88847 -9.88228 -1.01265 -0.93528 -0.87712 -0.83876 -0.75619 -0.73184 -0.71580 -0.70219 -0.69263 -0.64088 -0.61977 -0.59786 -0.58291 -0.56693 -0.54799 -0.53024 -0.52261 -0.48607 -0.47285 -0.45787 -0.44730 -0.44375 -0.44253 -0.41045 -0.40829 -0.40710 -0.40104 -0.39865 -0.38119 -0.37261 -0.36969 -0.36812 -0.35958 -0.35719 -0.34676 -0.34470 -0.33737 -0.33134 -0.32193 -0.31584 -0.30567 -0.30061 -0.29539 -0.27602 -0.27270 -0.26866 -0.26580 -0.26169 -0.25283 -0.23675 -0.21024 -0.15971 -0.09971 -0.07029 -0.01214 0.04080 0.07317 0.07619 0.08587 0.09002 0.09314 0.09814 0.10237 0.10635 0.11530 0.11956 0.12308 0.12964 0.13364 0.13604 0.14376 0.14900 0.15327 0.15560 0.16530 0.17226 0.17306 0.17478 0.18010 0.18219 0.19232 0.19334 0.19792 0.20220 0.20992 0.21103 0.21341 0.21721 0.22464 0.22529 0.23356 0.23663 0.24092 0.25071 0.25518 0.26368 0.26900 0.27195 0.27898 0.28595 0.30244 0.30416 0.30522 0.31393 0.31936 0.32303 0.32640 0.33076 0.33200 0.34112 0.35737 0.35932 0.36519 0.37651 0.38502 0.38612 0.38868 0.38922 0.39938 0.40717 0.42039 0.42368 0.42590 0.43076 0.43666 0.44685 0.46696 0.47371 0.47943 0.49114 0.49308 0.50363 0.50974 0.52203 0.52846 0.54443 0.55403 0.57000 0.58645 0.60016 0.61593 0.62090 0.64541 0.65639 0.67987 0.69820 0.72045 0.75255 0.76875 0.82239 0.82549 0.83933 0.84127 0.85458 0.86189 0.87120 0.89432 0.91635 0.92435 0.93047 0.93459 0.94686 0.96775 0.98864 0.99713 1.00079 1.01282 1.03019 1.03453 1.04748 1.05730 1.07636 1.09536 1.11348 1.11687 1.12412 1.12633 1.13963 1.17297 1.17543 1.19115 1.20373 1.21419 1.22691 1.24910 1.27213 1.28971 1.29715 1.34545 1.39319 1.44466 1.46912 1.48360 1.58254 1.66621 1.76573 22.28832 22.45461 22.47010 22.51394 22.54885 22.56861 22.57357 22.58992 22.61647 22.64564 22.64683 22.66405 22.67800 22.67956 22.70880 31.50402 31.56509 41.51083 41.54998 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 O O N N 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 -0.284700 -0.244957 -0.095086 -0.003047 -0.068165 -0.403497 -0.366857 -0.415284 -0.390923 -0.342023 -0.738390 -0.404836 -0.262491 0.202495 0.213904 -0.265652 -0.412795 -0.180145 -0.318534 0.211831 0.188797 0.208084 0.201904 0.179811 0.196514 0.212965 0.203634 0.191953 0.173349 0.205590 0.219333 0.226825 0.220368 0.228474 0.212182 0.227609 0.227668 0.280345 0.281245 0.235857 0.246644 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C C C C C C C -0.284700 -0.244957 -0.095086 -0.003047 0.143666 -0.006617 0.014859 -0.005806 0.004665 0.036915 -0.071862 0.035821 0.192786 0.202495 0.213904 0.014693 -0.131550 0.055712 -0.071890 0.00000 1.50866008e+00 1.02322473e+00 1.24543166e-01 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