Gaussian 09 GINC-KIMIK2132 CBGUSER 000047695 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 250.19069999999988 0 1 AuxInfo=1/0/N:9,19,20,7,8,17,18,13,5,6,12,10,11,15,16,14,4,2,3,1/E:(4,5)(9,10)/CRV:2.3,3.3,6.3,7.3,14.3,15.3,16.3,20.1/rA:43O1NNNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s7s8;s2;s3s10;s3;s4s12;s1s3;s14;s4s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-959.inp" -scrdir="/scratch/" chk=000047695.chk nprocshared=8 mem=31GB #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 000047695 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 16 14 14 14 12 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R45 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 14 5 6 10 11 12 14 13 16 39 7 21 22 8 23 24 9 25 26 9 27 28 29 30 11 31 32 33 34 13 35 36 37 38 15 16 17 18 19 40 20 41 20 42 43 1.2334 1.4696 1.4697 1.4627 1.4582 1.4557 1.3942 1.4437 1.3824 1.0151 1.5294 1.098 1.0927 1.5295 1.0967 1.0981 1.5244 1.0959 1.0977 1.5244 1.0974 1.0959 1.0955 1.0968 1.5232 1.0974 1.0978 1.0969 1.0926 1.515 1.0961 1.0958 1.0954 1.0959 1.4928 1.4081 1.4132 1.4158 1.3924 1.0886 1.3947 1.09 1.3836 1.0856 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 5 5 6 11 11 12 13 13 16 2 2 2 7 7 21 2 2 2 8 8 23 5 5 5 9 9 25 6 6 6 9 9 27 7 7 7 8 8 29 2 2 2 11 11 31 3 3 3 10 10 33 3 3 3 13 13 35 4 4 4 12 12 37 1 1 3 14 14 16 4 4 15 15 15 19 16 16 20 17 17 20 18 18 19 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 20 20 20 6 10 10 12 14 14 16 39 39 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 11 31 32 31 32 32 10 33 34 33 34 34 13 35 36 35 36 36 12 37 38 37 38 38 3 15 15 16 17 17 15 18 18 19 40 40 20 41 41 20 42 42 19 43 43 111.1942 110.4662 110.4771 116.3714 119.953 123.5454 127.3417 115.9101 116.7152 111.1429 111.0308 112.1825 109.7097 104.9144 107.627 111.1488 109.8294 110.8465 108.057 109.5624 107.2787 111.3422 109.7909 109.6107 109.6316 109.4195 106.9432 111.3235 109.5602 109.7453 109.4545 109.7083 106.9473 110.4568 110.1014 109.4913 110.1033 109.4995 107.1241 110.3742 110.5821 109.672 110.5665 108.7773 106.7832 109.6253 109.0054 106.5287 109.6915 114.7124 107.1024 108.9889 108.9241 109.4122 112.473 109.5093 107.4884 111.4866 109.4349 107.6107 112.1695 108.9903 106.9417 123.1084 116.8001 120.0829 126.2267 113.9788 119.6971 126.849 115.9218 117.1885 121.5334 120.8704 117.5959 122.6114 119.6649 117.7212 119.4608 120.192 120.3468 119.5072 120.1353 120.3568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 12 12 12 14 14 14 11 11 11 14 14 14 11 11 12 12 16 16 16 39 39 39 13 13 39 39 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 2 2 2 31 31 31 32 32 32 3 3 3 35 35 35 36 36 36 1 1 3 3 14 14 17 17 14 14 16 16 4 4 15 15 15 15 40 40 16 16 41 41 17 17 42 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 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 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 16 16 16 16 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 20 20 20 20 20 20 20 20 7 21 22 7 21 22 8 23 24 8 23 24 11 31 32 11 31 32 10 33 34 10 33 34 13 35 36 13 35 36 1 15 1 15 12 37 38 12 37 38 15 18 15 18 9 25 26 9 25 26 9 25 26 9 27 28 9 27 28 9 27 28 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 7 29 30 3 33 34 3 33 34 3 33 34 4 37 38 4 37 38 4 37 38 16 17 16 17 4 18 4 18 19 40 19 40 20 41 20 41 20 42 20 42 19 43 19 43 18 43 18 43 58.9478 -63.4701 176.0571 -178.0134 59.5687 -60.904 -58.9644 -178.4888 63.1405 178.003 58.4786 -59.8921 61.6324 -61.0343 -178.5379 -174.9124 62.4209 -55.0827 84.6751 -155.2467 -39.9912 -91.3237 28.7544 144.01 -112.6081 124.3453 7.1098 63.2321 -59.8146 -177.0501 0.5473 -178.3554 -175.151 5.9463 33.9581 -90.7174 153.421 -143.8679 91.4566 -24.405 10.6424 -166.9573 -171.5468 10.8536 -55.7941 -177.3918 65.4146 67.3851 -54.2126 -171.4062 -177.2555 61.1468 -56.0468 55.8137 -65.3929 177.4648 176.3897 55.1831 -61.9592 -67.0337 171.7597 54.6174 52.3188 174.1328 -68.342 174.0091 -64.1769 53.3483 -69.0015 52.8125 170.3377 -52.3212 -174.134 68.3348 68.9472 -52.8657 -170.3968 -173.9938 64.1934 -53.3378 178.831 59.1724 -61.394 -58.4932 -178.1518 61.2817 58.463 -61.1956 178.2379 -83.4354 39.694 157.9232 37.4626 160.592 -81.1789 156.9069 -79.9637 38.2655 141.8577 -34.5156 -39.172 144.4547 6.532 -175.8951 -177.283 0.2899 176.6038 -3.6005 -0.0286 179.7672 177.6297 -1.7854 -0.211 -179.6261 -0.3306 179.8854 179.8672 0.0833 -0.1412 -179.812 179.2847 -0.3861 0.4096 -179.9204 -179.8068 -0.1368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 11916 LenP2D= 37782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.37D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00258 0.00553 0.00637 0.00662 0.00808 0.00975 0.01077 0.01202 0.01308 0.01432 0.01709 0.01745 0.01824 0.01992 0.02020 0.02037 0.02082 0.02217 0.02224 0.02253 0.02320 0.03087 0.04030 0.04089 0.04303 0.04370 0.04530 0.04614 0.04780 0.04990 0.05095 0.05466 0.05588 0.05667 0.05698 0.05798 0.05951 0.06154 0.06499 0.06735 0.07943 0.08009 0.08068 0.08561 0.08978 0.09005 0.09226 0.09320 0.09366 0.09444 0.09460 0.09635 0.11988 0.12065 0.12461 0.12792 0.12973 0.14957 0.15469 0.15977 0.15993 0.16004 0.16013 0.16171 0.17058 0.18679 0.19841 0.21081 0.21251 0.22027 0.22586 0.23455 0.24025 0.24495 0.24837 0.25040 0.27578 0.28190 0.29025 0.29140 0.29269 0.29620 0.30223 0.32452 0.33735 0.33883 0.33904 0.33945 0.33983 0.33990 0.34033 0.34045 0.34091 0.34118 0.34141 0.34151 0.34178 0.34193 0.34205 0.34301 0.34432 0.34537 0.34806 0.34953 0.34987 0.35314 0.35389 0.35638 0.36335 0.37285 0.38222 0.40136 0.40608 0.41834 0.42870 0.45113 0.45465 0.45952 0.46647 0.48014 0.48124 0.84344 RFO step: Lambda=-8.64922914D-08. 1 2 3 0.00146219 0.00000139 0.00000000 0.00000105 0.00000083 0.00000083 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 R45 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 A83 A84 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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.41806 2.80353 2.80756 2.79455 2.80233 2.77671 2.63732 2.75811 2.64119 1.92565 2.91544 2.12525 2.09026 2.91484 2.08872 2.12295 2.92119 2.09256 2.09202 2.92160 2.09220 2.09218 2.09084 2.09793 2.92950 2.11936 2.08723 2.08134 2.08874 2.92477 2.09340 2.08428 2.09914 2.09116 2.85917 2.72159 2.69985 2.71116 2.64944 2.06823 2.64498 2.07576 2.68031 2.06781 2.07121 1.94691 1.97050 1.97629 2.07441 2.05180 2.15535 2.21798 2.04410 2.02027 1.94257 1.93237 1.90085 1.90287 1.91559 1.86809 1.93702 1.88804 1.94131 1.92177 1.89959 1.87516 1.93004 1.91026 1.89732 1.93250 1.91143 1.88130 1.93343 1.89649 1.90892 1.91158 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0.00074 0.00034 0.00015 -0.00025 0.00032 0.00016 0.00038 0.00022 0.00024 0.00025 0.00066 0.00067 0.00002 0.00000 0.00018 0.00016 -0.00033 -0.00031 -0.00033 -0.00031 2.41812 2.80370 2.80769 2.79459 2.80248 2.77668 2.63737 2.75798 2.64110 1.92563 2.91545 2.12514 2.09020 2.91478 2.08870 2.12283 2.92111 2.09256 2.09200 2.92152 2.09217 2.09218 2.09080 2.09794 2.92944 2.11930 2.08721 2.08133 2.08867 2.92473 2.09343 2.08425 2.09908 2.09111 2.85906 2.72155 2.69998 2.71127 2.64931 2.06821 2.64491 2.07576 2.68035 2.06782 2.07117 1.94663 1.97036 1.97603 2.07408 2.05182 2.15575 2.21783 2.04423 2.02033 1.94258 1.93227 1.90094 1.90300 1.91542 1.86815 1.93705 1.88801 1.94124 1.92171 1.89967 1.87522 1.93012 1.91029 1.89733 1.93236 1.91157 1.88118 1.93346 1.89647 1.90901 1.91172 1.93232 1.87972 1.92006 1.92953 1.90751 1.93016 1.90813 1.86755 1.94602 1.95146 1.90248 1.91702 1.87166 1.87189 1.96032 1.89486 1.88943 1.88684 1.93559 1.89548 1.96562 1.94182 1.87359 1.90086 1.89988 1.87959 1.94774 1.96183 1.87589 1.88729 1.91252 1.87705 2.08172 2.08729 2.11288 2.25889 1.96703 2.05536 2.20188 2.01487 2.06627 2.14980 2.02726 2.10595 2.13153 2.06451 2.08714 2.07137 2.10266 2.10914 2.09181 2.08736 2.10401 1.02409 -1.09548 3.13815 -3.01102 1.15260 -0.89696 -1.02316 -3.13314 1.09455 3.01495 0.90498 -1.15052 1.44413 -0.70960 -2.77612 -2.60627 1.52319 -0.54333 1.59545 -2.60219 -0.54757 -1.48858 0.59697 2.65159 -2.03860 2.10470 0.05232 1.04178 -1.09811 3.13269 -0.04914 -3.13594 -3.13024 0.06614 0.66781 -1.45601 2.76513 -2.42891 1.73045 -0.33159 0.10612 -3.05570 -3.07982 0.04156 -0.98334 -3.11676 1.11585 1.15321 -0.98021 -3.03079 -3.08890 1.06086 -0.98972 0.98596 -1.11491 3.12066 3.07594 0.97507 -1.07255 -1.15598 3.02634 0.97872 0.94224 3.07905 -1.15294 3.06268 -1.08370 0.96750 -1.14841 0.98840 3.03960 -0.94637 -3.08281 1.14843 1.14540 -0.99104 -3.04298 -3.06742 1.07933 -0.97261 -3.06912 1.12385 -0.95235 -0.89594 -2.98616 1.22083 1.13272 -0.95750 -3.03369 -1.44529 0.72109 2.76224 0.71744 2.88382 -1.35822 2.76226 -1.35455 0.68660 2.65708 -0.41564 -0.53947 2.67099 0.03603 -3.08481 3.10581 -0.01502 3.10625 -0.01540 0.02477 -3.09689 -3.12318 0.01556 -0.00015 3.13859 -0.01817 3.12941 3.10262 -0.03298 0.00707 -3.13896 -3.13164 0.00553 0.00179 -3.13533 3.13737 0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000010 0.005403 0.001462 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.111981e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 14 5 6 10 11 12 14 13 16 39 7 21 22 8 23 24 9 25 26 9 27 28 29 30 11 31 32 33 34 13 35 36 37 38 15 16 17 18 19 40 20 41 20 42 43 1.2796 1.4836 1.4857 1.4788 1.4829 1.4694 1.3956 1.4595 1.3977 1.019 1.5428 1.1246 1.1061 1.5425 1.1053 1.1234 1.5458 1.1073 1.107 1.546 1.1071 1.1071 1.1064 1.1102 1.5502 1.1215 1.1045 1.1014 1.1053 1.5477 1.1078 1.103 1.1108 1.1066 1.513 1.4402 1.4287 1.4347 1.402 1.0945 1.3997 1.0984 1.4184 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|-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 A83 A84 5 5 6 11 11 12 13 13 16 2 2 2 7 7 21 2 2 2 8 8 23 5 5 5 9 9 25 6 6 6 9 9 27 7 7 7 8 8 29 2 2 2 11 11 31 3 3 3 10 10 33 3 3 3 13 13 35 4 4 4 12 12 37 1 1 3 14 14 16 4 4 15 15 15 19 16 16 20 17 17 20 18 18 19 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 20 20 20 6 10 10 12 14 14 16 39 39 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 11 31 32 31 32 32 10 33 34 33 34 34 13 35 36 35 36 36 12 37 38 37 38 38 3 15 15 16 17 17 15 18 18 19 40 40 20 41 41 20 42 42 19 43 43 111.5499 112.9012 113.2332 118.8548 117.5596 123.4922 127.081 117.1183 115.7531 111.3012 110.7169 108.9106 109.0264 109.7553 107.0339 110.9832 108.177 111.229 110.1095 108.8387 107.4385 110.5834 109.4499 108.7086 110.724 109.5167 107.7907 110.7774 108.6611 109.3732 109.5255 110.7212 107.7064 110.0032 110.555 109.2947 110.591 109.3299 107.0045 111.4817 111.8096 109.0036 109.8358 107.2607 107.25 112.34 108.5606 108.2603 108.108 110.8767 108.6086 112.6264 111.2511 107.3477 108.9133 108.8524 107.6974 111.5976 112.4113 107.4799 108.1291 109.575 107.5489 119.2825 119.6048 121.0368 129.4075 112.7129 117.7681 126.1494 115.4532 118.3876 123.1737 116.1545 120.6615 122.1244 118.2863 119.5891 118.6748 120.475 120.8493 119.8585 119.5893 120.5517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 12 12 12 14 14 14 11 11 11 14 14 14 11 11 12 12 16 16 16 39 39 39 13 13 39 39 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 2 2 2 31 31 31 32 32 32 3 3 3 35 35 35 36 36 36 1 1 3 3 14 14 17 17 14 14 16 16 4 4 15 15 15 15 40 40 16 16 41 41 17 17 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 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 17 17 17 17 18 18 18 18 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 16 16 16 16 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 20 20 20 20 20 20 20 7 21 22 7 21 22 8 23 24 8 23 24 11 31 32 11 31 32 10 33 34 10 33 34 13 35 36 13 35 36 1 15 1 15 12 37 38 12 37 38 15 18 15 18 9 25 26 9 25 26 9 25 26 9 27 28 9 27 28 9 27 28 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 7 29 30 3 33 34 3 33 34 3 33 34 4 37 38 4 37 38 4 37 38 16 17 16 17 4 18 4 18 19 40 19 40 20 41 20 41 20 42 20 42 19 43 19 43 18 43 18 58.6628 -62.7744 179.7982 -172.4903 66.0725 -51.3549 -58.6048 -179.5022 62.7273 172.7243 51.827 -65.9435 82.8027 -40.5816 -158.982 -149.2251 87.3906 -31.0098 91.3607 -149.1374 -31.4113 -85.2492 34.2526 151.9788 -116.6855 120.707 3.1134 59.7105 -62.897 179.5094 -2.8586 -179.6773 -179.298 3.8832 38.1098 -83.5757 158.2722 -139.2595 99.055 -19.0971 6.209 -174.9532 -176.3907 2.4471 -56.3433 -178.585 63.9184 66.0745 -56.1672 -173.6639 -176.9833 60.775 -56.7217 56.4858 -63.8753 178.7997 176.2362 55.8751 -61.4499 -66.2398 173.3991 56.0741 54.0065 176.4336 -66.0375 175.4986 -62.0743 55.4547 -65.7705 56.6566 174.1856 -54.2401 -176.6459 65.7826 65.6049 -56.801 -174.3725 -175.7643 61.8298 -55.7417 -175.8098 64.4247 -54.5247 -51.3101 -171.0756 69.975 64.9339 -54.8316 -173.781 -82.795 41.3352 158.2816 41.1158 165.246 -77.8077 158.2803 -77.5895 39.3568 152.1067 -23.9099 -31.0847 152.8987 2.1253 -176.6818 177.9724 -0.8347 177.9328 -0.9017 1.4105 -177.4241 -178.9634 0.8823 -0.0301 179.8155 -1.055 179.2879 177.7289 -1.9282 0.4037 -179.8487 -179.44 0.3076 0.1217 -179.6234 179.7775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.19069999999988 AuxInfo=1/0/N:9,19,20,7,8,17,18,13,5,6,12,10,11,15,16,14,4,2,3,1/E:(4,5)(9,10)/CRV:2.3,3.3,6.3,7.3,14.3,15.3,16.3,20.1/rA:43O1NNNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s7s8;s2;s3s10;s3;s4s12;s1s3;s14;s4s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.492003 0.000000 2.311591 3.727525 0.000000 4.224301 6.147040 3.100674 0.000000 5.451976 1.469623 4.221994 6.681042 0.000000 5.425493 1.469686 4.843608 6.806298 2.425180 0.000000 6.658312 2.473936 5.673408 8.202990 1.529419 2.900310 0.000000 6.635907 2.474136 6.165033 8.308756 2.900656 1.529492 2.504378 0.000000 7.371044 2.922535 6.532418 8.787349 2.521908 2.521643 1.524425 1.524371 0.000000 3.456577 1.462733 2.436930 4.695716 2.408871 2.409082 3.772907 3.773174 4.291436 0.000000 2.805443 2.451763 1.458225 4.417053 2.889806 3.759921 4.272601 4.922466 5.200689 1.523209 0.000000 3.645169 4.491400 1.455695 2.445767 4.675400 5.510071 6.188881 6.861695 7.044899 3.202773 2.476136 0.000000 4.156554 4.991493 2.418577 1.443688 5.380872 5.669487 6.904036 7.138709 7.490525 3.600530 3.455332 1.515013 0.000000 1.233380 4.542021 1.394171 3.123732 5.307936 5.537639 6.676351 6.866330 7.452745 3.271815 2.469870 2.511124 3.048997 0.000000 2.325950 5.941103 2.501731 2.495763 6.665365 6.848933 8.086191 8.243097 8.842612 4.583189 3.842859 2.950766 3.109829 1.492813 0.000000 3.573535 6.530643 3.124821 1.382425 7.179364 7.305666 8.672713 8.781019 9.344971 5.083872 4.555995 2.945237 2.533080 2.587659 1.408148 0.000000 2.723611 6.952392 3.648020 3.751198 7.717285 7.897597 9.059830 9.218877 9.866466 5.696950 4.840514 4.235851 4.509762 2.437274 1.413192 2.439616 0.000000 4.670272 7.937320 4.500943 2.372121 8.592204 8.679673 10.086313 10.163410 10.755650 6.490928 5.942538 4.241424 3.750211 3.832681 2.410276 1.415844 2.755382 0.000000 4.079495 8.277712 4.879218 4.215148 9.032811 9.170895 10.406915 10.530874 11.195717 6.972954 6.159819 5.213666 5.279571 3.748707 2.448297 2.839267 1.392411 2.400105 0.000000 4.885040 8.711229 5.225366 3.678064 9.421772 9.518782 10.871367 10.958306 11.599843 7.313090 6.627155 5.217292 4.972819 4.294880 2.812003 2.465434 2.397538 1.394724 1.383596 0.000000 5.946247 2.126893 4.391807 6.442420 1.098031 2.722049 2.162760 3.329529 2.824983 2.673356 3.286166 4.515275 5.051515 5.603907 6.833088 7.136113 8.008745 8.531903 9.256578 9.489166 0.000000 5.211326 2.136910 3.887143 6.567181 1.092697 3.390117 2.096034 3.876783 3.423645 2.698651 2.552547 4.338852 5.317698 5.014927 6.358026 6.955608 7.331074 8.344611 8.648517 9.099148 1.768139 0.000000 5.108502 2.111017 4.940044 6.726891 3.376333 1.096746 3.887288 2.140585 3.454538 2.646236 4.030318 5.748830 5.759607 5.373466 6.629885 7.119625 7.601281 8.439167 8.839787 9.212691 3.723602 4.226010 0.000000 5.922369 2.124715 5.023125 6.580896 2.716724 1.098092 3.323334 2.160988 2.819612 2.673431 4.110051 5.417424 5.374966 5.834894 7.023629 7.271932 8.193873 8.626929 9.400795 9.592989 2.552115 3.735401 1.767506 0.000000 7.448565 3.416636 6.246162 8.718979 2.162174 3.879928 1.095859 3.452517 2.155758 4.565325 4.895103 6.583328 7.370139 7.357801 8.721698 9.250782 9.716825 10.653311 11.044242 11.470707 2.457967 2.426342 4.914921 4.115396 0.000000 6.525569 2.768287 5.850759 8.610899 2.161236 3.342480 1.097682 2.814024 2.154411 4.096375 4.395605 6.564259 7.399200 6.711445 8.173432 8.919023 9.008431 10.319116 10.386011 10.981941 3.065277 2.390151 4.147885 4.026767 1.762647 0.000000 6.499948 2.767436 6.359810 8.717588 3.342043 2.160425 2.813909 1.097372 2.154580 4.095496 5.070224 7.243824 7.632719 6.912412 8.338336 9.030544 9.178370 10.398564 10.517736 11.072845 4.031201 4.134379 2.434902 3.063641 3.818569 2.680842 0.000000 7.413365 3.416474 6.996597 8.887716 3.880488 2.161672 3.453154 1.095878 2.156702 4.565071 5.845393 7.638003 7.742175 7.649928 8.968326 9.422913 9.968264 10.776897 11.242281 11.610260 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8.304142 9.058713 9.193507 10.482418 10.579183 11.164483 3.094168 2.479135 4.159991 4.052818 1.789096 0.000000 6.181698 2.764397 6.283006 9.085472 3.341715 2.167445 2.814978 1.107143 2.181788 4.092363 4.892035 7.301566 8.025277 6.772803 8.257368 9.192826 8.925533 10.552141 10.305333 11.052289 4.043870 4.158177 2.477814 3.090588 3.838612 2.646050 0.000000 6.992822 3.445904 7.085716 9.497189 3.927456 2.176676 3.502323 1.107134 2.197100 4.640726 5.835228 8.011869 8.430752 7.533310 8.927810 9.721295 9.664248 11.053608 10.989221 11.628731 4.168916 4.972823 2.524854 2.479100 4.359136 3.838226 1.788047 0.000000 8.182365 3.943925 7.696931 10.271408 3.504283 3.506684 2.194259 2.194908 1.106422 5.399187 6.290265 8.361459 8.999366 8.501875 9.958525 10.671333 10.842811 12.087125 12.218925 12.791131 3.842095 4.346432 4.350529 3.841797 2.559666 2.506547 2.508387 2.558675 0.000000 7.725567 3.372234 7.031166 9.215317 2.825234 2.827155 2.180870 2.181516 1.110178 4.619179 5.786612 7.542148 7.918036 7.878813 9.234836 9.764095 10.250197 11.163529 11.571903 11.985711 2.654199 3.834419 3.840462 2.655570 2.500116 3.093859 3.094618 2.502515 1.781883 0.000000 3.976446 2.162645 2.721674 4.550351 2.627760 2.996107 4.131168 4.379996 4.680831 1.121518 2.200206 3.138634 3.339131 3.611593 4.744876 5.095958 5.953454 6.496005 7.176190 7.402729 2.510498 2.760757 3.337775 2.920285 4.749884 4.622492 4.853546 5.122230 5.768590 4.687871 0.000000 2.819879 2.114370 2.780203 5.042087 3.385079 2.527627 4.603987 3.992657 4.851146 1.104512 2.153893 3.872064 4.216956 3.038667 4.348515 5.117036 5.236956 6.449836 6.538524 7.060123 3.653234 3.714474 2.242431 2.840028 5.505207 4.835263 4.226708 4.613655 5.864435 5.090818 1.792323 0.000000 2.353930 2.769578 2.109963 5.285224 3.714104 3.889871 4.731155 4.870940 5.507827 2.162785 1.101400 3.393848 4.530451 2.575255 4.058265 5.111892 4.768692 6.438680 6.161146 6.883109 4.477652 3.457921 3.760385 4.636578 5.567174 4.467683 4.619071 5.771728 6.341912 6.102246 3.091596 2.422003 0.000000 3.715955 2.736630 2.109021 4.992114 2.932639 4.188608 4.124319 5.119143 5.259564 2.201396 1.105313 2.625940 3.894210 3.324292 4.604944 5.247888 5.648236 6.644206 6.950221 7.376540 3.574345 2.233176 4.500701 4.713581 4.672918 4.034932 5.085553 6.138170 6.133002 5.712729 2.614857 3.083210 1.792133 0.000000 4.071011 5.582674 2.136869 2.601973 5.823518 6.844259 7.203908 8.074753 8.288273 4.383019 3.288255 1.107781 2.175804 2.881087 2.982783 2.908081 4.171543 4.063339 5.039690 4.986128 6.036360 5.098914 6.934537 7.078562 7.599903 7.248892 8.148990 8.983025 9.247370 8.528845 4.226523 4.824619 3.943680 3.248930 0.000000 4.391551 4.294279 2.083754 3.394574 4.248448 5.603481 5.653661 6.760836 6.770796 3.283049 2.526700 1.102956 2.171446 3.392647 4.064425 4.085183 5.383445 5.411448 6.434906 6.438077 4.356869 3.508230 5.929047 5.751074 5.958493 5.847358 6.965590 7.693726 7.738828 6.928885 2.930465 4.032955 3.503045 2.191611 1.785088 0.000000 4.146761 4.699731 2.617025 2.144846 5.078899 5.482168 6.620449 6.942923 7.262957 3.337336 3.452918 2.167782 1.110818 3.169598 3.435574 3.077541 4.824878 4.339196 5.708007 5.496473 4.818596 4.867800 5.563910 5.270058 7.089385 7.065774 7.379631 7.605122 8.353850 7.169500 2.603472 3.496822 4.381601 3.892272 3.070155 2.606098 0.000000 5.377103 5.858480 3.423911 2.079670 5.881364 6.855059 7.385815 8.205131 8.270319 4.626174 4.370016 2.183493 1.106592 4.193090 4.154375 3.388977 5.549888 4.431555 6.233884 5.751305 5.590191 5.390743 7.092308 6.661003 7.640308 7.810372 8.620225 8.967470 9.322937 8.161592 3.859009 5.047668 5.359243 4.414612 2.628887 2.380900 1.788779 0.000000 5.410655 7.325212 4.194327 1.019008 7.697548 8.173712 9.233327 9.645014 9.989929 5.900993 5.537071 3.330162 2.127082 4.231862 3.400173 2.056563 4.509331 2.486287 4.728973 3.884928 7.491599 7.291737 8.127961 8.010995 9.641525 9.575292 9.987790 10.315140 11.068237 9.925374 5.327556 5.941863 6.287895 5.891765 3.339891 4.109929 2.771502 2.284471 0.000000 2.322017 6.735465 3.850296 4.665368 7.851276 7.405364 9.038154 8.638405 9.596031 5.566204 4.750128 4.770054 5.210655 2.529381 2.148840 3.428946 1.094460 3.881677 2.174523 3.427773 8.317639 7.610527 6.786879 7.881823 9.885473 8.849026 8.418714 9.251389 10.481994 10.042837 6.048719 5.067626 4.405428 5.576087 4.682937 5.735380 5.379469 6.259217 5.475800 0.000000 5.829826 8.819275 5.336449 2.572883 9.416994 9.612465 10.929108 11.101799 11.646367 7.347380 6.802071 4.828053 4.025958 4.835157 3.458518 2.181397 3.886392 1.098443 3.433400 2.164244 9.352764 9.016173 9.356966 9.566215 11.449193 11.141347 11.315661 11.734669 12.710323 11.684543 7.006450 7.169797 7.286894 7.297298 4.523432 5.804238 4.616837 4.416764 2.206297 4.979931 0.000000 4.741959 9.094078 5.860742 5.354407 10.146042 9.738566 11.421604 11.047260 11.993904 7.810363 7.023392 6.350343 6.418605 4.619349 3.474973 3.962949 2.172361 3.435002 1.094239 2.191071 10.494469 9.852257 9.107568 10.086508 12.219678 11.288369 10.889375 11.614051 12.918967 12.359073 8.091101 7.299697 6.831885 7.774409 6.013162 7.423389 6.759777 7.323114 5.800432 2.515317 4.343138 0.000000 6.070691 9.938459 6.408256 4.557069 10.781147 10.652340 12.212730 12.093725 12.862402 8.505211 7.817040 6.354312 5.947091 5.458701 3.960791 3.465710 3.426241 2.162255 2.189395 1.096035 10.905531 10.418125 10.179253 10.778129 12.874316 12.258634 12.131972 12.682019 13.877705 13.048928 8.451770 8.125328 7.972775 8.451253 5.936213 7.432027 6.442156 6.582750 4.546531 4.346593 2.483254 2.536599 0.000000 0.9479198 0.1337849 0.1240115 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= 234 235 235 235 235 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 11802 LenP2D= 37284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.68D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 233 234 234 234 234 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -861.401205344397 -861.364694709225 0.036510635172 -861.638167303636 -0.273472594411 -861.679270360969 -0.041103057334 -861.803266100870 -0.123995739900 -861.806151068729 -0.002884967860 -861.807330240763 -0.001179172034 -861.807483867281 -0.000153626518 -861.807489878966 -0.000006011685 -861.807512487607 -0.000022608641 -861.807512480373 0.000000007234 -861.807512721346 -0.000000240972 -861.807512879990 -0.000000158644 -861.807512915946 -0.000000035956 -861.807512916949 -0.000000001003 -861.807512917076 -0.000000000127 -861.807512917077 0.000000000000 -861.807512917 17 8.586842332079e+02 -5.124093339724e+03 1.844629216570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255887. IVT= 203628 IEndB= 203628 NGot= 4160749568 MDV= 3699028170 LenX= 3699028170 LenY= 3698967213 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.59099656e-01 2.38447830e+00 -3.63901763e-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 8 7 7 7 6 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 0.029381387 -0.052871654 0.010986320 -0.001954784 -0.004327616 -0.000698352 -0.002938527 -0.010644993 -0.007807749 -0.004326536 0.008493233 0.005517680 0.013824739 -0.011410839 -0.006863684 0.007355534 -0.012037933 0.001518310 0.004060083 0.001269424 -0.000066416 0.002098197 -0.000619176 0.003279038 0.004091215 -0.000339573 -0.000346554 0.005737295 -0.010961492 -0.003654585 -0.010598206 -0.009705298 0.002751801 0.000988207 -0.008547948 0.000773382 -0.006617966 0.014930648 0.003380984 -0.014609413 0.041345107 -0.008679294 0.010766699 -0.003549143 -0.009437185 -0.012579367 0.008321220 -0.002655454 -0.004294465 -0.004057306 -0.001025063 -0.013923938 0.005060930 0.004662029 -0.000386874 -0.021899907 -0.005900211 -0.005347479 0.017974097 0.006708481 -0.000379187 0.016114273 0.001818508 -0.009112868 -0.001610818 -0.002258180 -0.006469676 -0.002557862 0.002861140 0.000405709 0.015458190 0.003448327 0.001613761 0.003971129 -0.006754312 -0.002099117 -0.005915333 -0.000874485 -0.001873192 -0.006150050 -0.000815204 0.002466339 0.001494767 0.007288160 0.007294660 -0.001582735 -0.000492337 0.001083970 0.008248603 0.001244476 -0.002448914 0.016828704 0.001042143 -0.001906115 -0.004500213 0.002414290 0.001091202 -0.004916948 0.002469963 0.005869954 0.004266227 -0.003394325 -0.007415032 0.006549102 -0.002394348 0.004621618 -0.000412446 -0.001547191 0.012268354 -0.004110492 0.000873986 0.000081265 0.008733426 0.000140585 -0.004210978 0.000987222 0.000618942 0.007943879 -0.000729704 0.000817095 0.000308365 0.006426358 0.001453794 -0.003321283 -0.005348839 -0.001648189 -0.006538515 0.002335658 0.001243686 0.052871654 0.009276731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -861.828291964904 -861.828321755529 -0.000029790625 -861.828321222765 0.000000532764 -861.828321894953 -0.000000672188 -861.828321934690 -0.000000039737 -861.828321946115 -0.000000011425 -861.828321946954 -0.000000000839 -861.828321947006 -0.000000000053 -861.828321946969 0.000000000037 -861.828321947 9 8.574228905862e+02 -5.069090238142e+03 1.817981122372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255887. IVT= 203628 IEndB= 203628 NGot= 4160749568 MDV= 3699028170 LenX= 3699028170 LenY= 3698967213 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13250 0.85922 0.96774 0.87200 1.26261 1.03911 1.07865 0.42661 0.27624 0.38540 1.15938 0.83090 0.82790 0.76036 0.89423 1.13051 0.98992 0.05240 0.28268 0.14162 1.15919 0.83106 0.81865 0.70196 0.96363 0.99762 1.11725 0.09682 0.12053 0.31865 1.15904 0.83127 0.80977 0.72953 0.96096 0.95564 1.21549 0.13334 0.13671 0.48172 1.17435 0.81420 0.73182 0.62600 0.87930 0.85003 0.89511 0.07945 0.14651 0.16119 1.17436 0.81421 0.73249 0.62685 0.88194 0.92331 0.81719 0.09791 0.19485 0.10721 1.17429 0.81423 0.72416 0.62401 0.86007 0.91625 0.88254 0.06786 0.18536 0.14579 1.17429 0.81423 0.72418 0.62206 0.86077 0.89181 0.90650 0.06645 0.16242 0.16585 1.17431 0.81428 0.72422 0.61323 0.89293 0.89194 0.86796 0.17955 0.14791 0.09230 1.17435 0.81416 0.73493 0.62168 0.79618 0.92225 0.91036 0.01678 0.20221 0.13745 1.17434 0.81413 0.73629 0.63760 0.75171 0.96756 0.90825 0.04922 0.24124 0.14098 1.17430 0.81427 0.73421 0.63506 0.95789 0.79724 0.88980 0.18529 0.07093 0.13480 1.17432 0.81424 0.73367 0.62290 0.80048 0.92407 0.91175 0.09948 0.15944 0.15885 1.17451 0.81397 0.78512 0.26814 0.89402 0.82615 0.77313 0.07602 0.08175 0.14264 1.17428 0.81391 0.74181 0.47970 0.88016 0.89757 0.84488 -0.03743 -0.14137 0.24517 1.17441 0.81391 0.76391 0.34923 0.91648 0.85663 0.78680 -0.12107 -0.08985 0.18389 1.17442 0.81398 0.75679 0.56572 0.92759 0.94201 0.72871 0.02649 0.16716 0.22303 1.17431 0.81412 0.74433 0.54072 0.88871 0.92812 0.81723 0.08072 0.17249 0.27265 1.17436 0.81418 0.74789 0.53189 0.91576 0.92036 0.78862 0.04640 0.08413 0.25857 1.17444 0.81412 0.75809 0.52119 0.93439 0.91708 0.74711 0.13993 -0.03408 0.23795 0.50996 0.32088 0.51941 0.28123 0.51710 0.26009 0.51078 0.32548 0.51397 0.29710 0.51200 0.28091 0.51184 0.28172 0.51378 0.29410 0.51559 0.27011 0.51307 0.29974 0.51300 0.31950 0.51355 0.23337 0.50694 0.22027 0.51747 0.27145 0.51074 0.23883 0.51494 0.27010 0.51160 0.25625 0.51464 0.27968 0.50044 0.20494 0.50998 0.21684 0.51610 0.27995 0.51583 0.25521 0.51637 0.25946 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 O N N N C 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 -0.300087 -0.069888 -0.125374 -0.413494 -0.357967 -0.370331 -0.394552 -0.388569 -0.398635 -0.330350 -0.421336 -0.393783 -0.399192 0.164553 0.101318 0.365660 -0.325896 -0.433407 -0.282171 -0.210214 0.169161 0.199364 0.222811 0.163748 0.188930 0.207095 0.206435 0.192113 0.214309 0.187184 0.167502 0.253082 0.272792 0.211078 0.250434 0.214965 0.232148 0.205679 0.294621 0.273180 0.203950 0.228966 0.224168 0.00000 2.07902674e-01 2.30910254e+00 -5.12664666e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5284 5.8692 -1.3031 6.0352 -108.5571 -114.2625 -121.5156 -5.9650 0.5149 -1.1099 6.2213 0.5159 -6.7372 -5.9650 0.5149 -1.1099 -84.2847 17.4730 -8.6081 -51.5080 10.7516 18.0818 3.6449 -3.4729 -4.6194 -4.2420 -9521.1791 -1054.6967 -570.7429 13.4939 -52.7117 1.2880 124.8610 65.9793 116.5698 -1737.7919 -1840.9831 -292.1358 26.7413 4.3581 14.9023 0 -861.8283219 5.396E-9 2.274E-5 4.6253804,0.3835426,-5.008923,-4.4348083,0.3828374,-0.825181 C01 [X(C16H23N3O1)] 0.2079027 2.3091025 -0.5126647 @ -0.000028621 0.000029395 -0.000008383 0.000004760 -0.000040198 0.000006912 -0.000036239 0.000055633 0.000122904 -0.000025205 -0.000009506 0.000019110 -0.000000734 0.000054777 0.000008975 0.000014824 0.000033931 0.000021644 -0.000002672 -0.000016778 0.000009643 -0.000005255 0.000011957 -0.000009415 -0.000015256 -0.000001871 -0.000002016 -0.000034960 0.000035141 -0.000013934 0.000051591 0.000013638 -0.000027307 0.000011625 0.000027674 -0.000019715 0.000035087 -0.000034239 -0.000018045 -0.000017788 -0.000070995 -0.000062543 0.000001818 0.000031694 0.000029885 0.000065617 -0.000003752 -0.000017364 -0.000001850 -0.000018355 0.000024539 -0.000008819 -0.000009898 0.000004040 0.000036581 0.000003418 -0.000018208 -0.000028638 0.000025108 0.000004227 -0.000009807 -0.000027869 -0.000008225 0.000017444 -0.000006306 0.000001338 0.000009838 -0.000004838 -0.000005896 -0.000002577 -0.000025015 -0.000015955 0.000004846 -0.000002547 0.000005685 0.000006180 0.000011661 -0.000007423 0.000001727 0.000000261 0.000012830 0.000009814 -0.000003688 -0.000003564 -0.000007236 -0.000003853 0.000001408 0.000005052 -0.000004610 -0.000000737 0.000001587 -0.000028474 0.000005116 -0.000011229 -0.000002549 -0.000009467 0.000001670 0.000007817 -0.000006515 -0.000008028 -0.000022578 -0.000000883 0.000004689 0.000001691 -0.000009162 -0.000007392 0.000001194 0.000004447 -0.000018321 0.000002249 -0.000004579 0.000000095 0.000002093 0.000015571 -0.000001319 -0.000001877 -0.000016720 -0.000012629 -0.000000726 -0.000013336 -0.000007423 -0.000003657 0.000000590 0.000000090 0.000000737 0.000009138 0.000007059 -0.000005888 -0.000008611 250.19069999999988 AuxInfo=1/0/N:9,19,20,7,8,17,18,13,5,6,12,10,11,15,16,14,4,2,3,1/E:(4,5)(9,10)/CRV:2.3,3.3,6.3,7.3,14.3,15.3,16.3,20.1/rA:43O1NNNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s7s8;s2;s3s10;s3;s4s12;s1s3;s14;s4s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000047695 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H23N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.19069999999988 0 1 AuxInfo=1/0/N:9,19,20,7,8,17,18,13,5,6,12,10,11,15,16,14,4,2,3,1/E:(4,5)(9,10)/CRV:2.3,3.3,6.3,7.3,14.3,15.3,16.3,20.1/rA:43O1NNNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s7s8;s2;s3s10;s3;s4s12;s1s3;s14;s4s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2307.inp" -scrdir="/scratch/" chk=000047695-Freq.chk nprocshared=8 mem=31GB #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 000047695 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 16 14 14 14 12 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000259 0.000068 0.072666 0.026433 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.638011e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1531.8578905822 246 572 246 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 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 0 250.19069999999988 AuxInfo=1/0/N:9,19,20,7,8,17,18,13,5,6,12,10,11,15,16,14,4,2,3,1/E:(4,5)(9,10)/CRV:2.3,3.3,6.3,7.3,14.3,15.3,16.3,20.1/rA:43O1NNNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s7s8;s2;s3s10;s3;s4s12;s1s3;s14;s4s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.430307 0.000000 2.309108 3.819838 0.000000 4.423122 6.455138 3.200508 0.000000 5.616744 1.483565 4.482120 6.915362 0.000000 5.098594 1.485697 4.950822 7.338874 2.455089 0.000000 6.780771 2.498812 5.865778 8.441682 1.542783 2.935346 0.000000 6.341287 2.495544 6.239840 8.801296 2.929066 1.542468 2.532761 0.000000 7.280612 2.946046 6.718097 9.203519 2.539029 2.541921 1.545827 1.546044 0.000000 3.327680 1.478809 2.519898 5.012536 2.468873 2.475387 3.829624 3.830794 4.364852 0.000000 2.715527 2.503820 1.482930 4.573281 3.215444 3.776151 4.485977 4.912903 5.356784 1.550225 0.000000 3.674816 4.648532 1.469372 2.487697 4.918242 5.855912 6.367077 7.136681 7.362845 3.396375 2.541898 0.000000 4.302400 5.304588 2.510847 1.459527 5.587547 6.272925 7.117907 7.682912 7.935135 3.944025 3.622896 1.547724 0.000000 1.279583 4.591122 1.395608 3.225713 5.538075 5.468658 6.864497 6.804151 7.535156 3.267994 2.462088 2.523885 3.123327 0.000000 2.416481 6.023060 2.532651 2.530303 6.897885 6.851451 8.285963 8.243810 8.965244 4.626475 3.873956 2.988597 3.129775 1.513010 0.000000 3.744925 6.744077 3.208075 1.397657 7.432005 7.588477 8.910530 9.043697 9.630136 5.282699 4.665993 3.006174 2.558041 2.670212 1.440203 0.000000 2.750720 6.973248 3.704658 3.782867 7.983879 7.702467 9.283888 9.032822 9.897561 5.667129 4.871433 4.330848 4.547748 2.449418 1.428698 2.456139 0.000000 4.844532 8.154990 4.609186 2.394855 8.864982 8.946351 10.344232 10.414512 11.043884 6.690657 6.069465 4.353318 3.796807 3.925490 2.469257 1.434687 2.787984 0.000000 4.132761 8.330878 4.962253 4.260446 9.313964 9.030132 10.647279 10.389709 11.258887 6.986812 6.218064 5.346603 5.339324 3.785141 2.489762 2.868767 1.402022 2.438754 0.000000 5.009696 8.851658 5.325069 3.703450 9.702449 9.587673 11.125186 11.020115 11.780611 7.424457 6.724657 5.346855 5.022369 4.363484 2.864856 2.480527 2.426063 1.399665 1.418356 0.000000 6.112684 2.155508 4.829747 6.810562 1.124636 2.752618 2.185467 3.357848 2.827244 2.799304 3.790661 5.053741 5.432782 5.905339 7.147532 7.495727 8.331720 8.907087 9.602507 9.852975 0.000000 5.507549 2.118520 4.053071 6.514524 1.106115 3.405558 2.181118 3.929092 3.498422 2.648525 2.860548 4.306841 5.165982 5.261646 6.568783 7.055585 7.690213 8.483587 8.999004 9.346251 1.793631 0.000000 4.546251 2.110339 4.890392 7.260494 3.398158 1.105301 3.930371 2.184773 3.502338 2.648045 3.850003 5.983657 6.369942 5.123498 6.474331 7.327784 7.168899 8.621051 8.476974 9.131430 3.748931 4.215777 0.000000 5.621128 2.162887 5.295130 7.268304 2.759953 1.123417 3.365946 2.181823 2.828769 2.812967 4.305455 6.019154 6.175949 5.843327 7.106944 7.665486 8.054621 8.998876 9.319398 9.740651 2.579827 3.760636 1.796664 0.000000 7.668347 3.448332 6.510437 8.914420 2.178094 3.932073 1.107337 3.502423 2.197098 4.636732 5.208289 6.801967 7.525560 7.625021 8.992505 9.504532 10.063592 10.936656 11.403674 11.797239 2.484830 2.517040 4.973493 4.175168 0.000000 6.653929 2.770130 5.897436 8.724352 2.168270 3.350329 1.107050 2.816176 2.181416 4.093939 4.445982 6.518597 7.463763 6.838969 8.304141 9.058712 9.193506 10.482418 10.579182 11.164483 3.094168 2.479135 4.159991 4.052818 1.789096 0.000000 6.181698 2.764397 6.283006 9.085472 3.341716 2.167446 2.814977 1.107144 2.181789 4.092363 4.892035 7.301567 8.025278 6.772803 8.257369 9.192827 8.925533 10.552141 10.305333 11.052290 4.043871 4.158178 2.477814 3.090588 3.838613 2.646050 0.000000 6.992823 3.445904 7.085716 9.497189 3.927456 2.176677 3.502323 1.107134 2.197100 4.640726 5.835228 8.011869 8.430752 7.533310 8.927811 9.721295 9.664248 11.053608 10.989221 11.628731 4.168916 4.972823 2.524854 2.479100 4.359136 3.838226 1.788048 0.000000 8.182366 3.943925 7.696931 10.271408 3.504283 3.506685 2.194259 2.194908 1.106422 5.399187 6.290266 8.361458 8.999367 8.501875 9.958526 10.671333 10.842811 12.087125 12.218925 12.791131 3.842095 4.346432 4.350529 3.841797 2.559666 2.506547 2.508387 2.558675 0.000000 7.725568 3.372235 7.031167 9.215317 2.825235 2.827156 2.180871 2.181516 1.110178 4.619178 5.786612 7.542148 7.918037 7.878813 9.234837 9.764096 10.250197 11.163529 11.571903 11.985712 2.654199 3.834420 3.840462 2.655569 2.500116 3.093860 3.094618 2.502515 1.781883 0.000000 3.976446 2.162644 2.721674 4.550351 2.627760 2.996107 4.131168 4.379996 4.680831 1.121518 2.200206 3.138633 3.339132 3.611592 4.744876 5.095959 5.953454 6.496005 7.176189 7.402729 2.510498 2.760757 3.337775 2.920285 4.749884 4.622491 4.853546 5.122230 5.768589 4.687871 0.000000 2.819879 2.114370 2.780203 5.042088 3.385079 2.527626 4.603986 3.992657 4.851146 1.104513 2.153893 3.872064 4.216956 3.038666 4.348515 5.117036 5.236955 6.449836 6.538524 7.060123 3.653234 3.714474 2.242431 2.840028 5.505207 4.835263 4.226708 4.613655 5.864435 5.090819 1.792323 0.000000 2.353930 2.769578 2.109963 5.285223 3.714104 3.889871 4.731155 4.870940 5.507828 2.162785 1.101399 3.393848 4.530451 2.575255 4.058265 5.111891 4.768692 6.438679 6.161145 6.883109 4.477651 3.457921 3.760385 4.636578 5.567174 4.467682 4.619072 5.771729 6.341912 6.102247 3.091595 2.422002 0.000000 3.715956 2.736630 2.109022 4.992114 2.932638 4.188608 4.124319 5.119143 5.259563 2.201396 1.105314 2.625940 3.894211 3.324292 4.604945 5.247888 5.648237 6.644206 6.950222 7.376541 3.574345 2.233176 4.500701 4.713581 4.672917 4.034931 5.085553 6.138170 6.133001 5.712729 2.614856 3.083210 1.792133 0.000000 4.071011 5.582674 2.136868 2.601973 5.823518 6.844259 7.203908 8.074753 8.288274 4.383019 3.288255 1.107782 2.175804 2.881088 2.982783 2.908080 4.171543 4.063339 5.039690 4.986128 6.036360 5.098913 6.934537 7.078562 7.599902 7.248891 8.148990 8.983025 9.247370 8.528846 4.226523 4.824619 3.943679 3.248931 0.000000 4.391552 4.294279 2.083754 3.394574 4.248447 5.603481 5.653661 6.760836 6.770797 3.283049 2.526700 1.102956 2.171446 3.392647 4.064426 4.085183 5.383445 5.411448 6.434905 6.438077 4.356869 3.508229 5.929047 5.751074 5.958493 5.847358 6.965591 7.693725 7.738828 6.928885 2.930465 4.032955 3.503044 2.191611 1.785088 0.000000 4.146761 4.699731 2.617024 2.144846 5.078899 5.482168 6.620449 6.942924 7.262958 3.337336 3.452918 2.167781 1.110817 3.169598 3.435574 3.077541 4.824877 4.339196 5.708006 5.496472 4.818596 4.867800 5.563911 5.270058 7.089386 7.065774 7.379632 7.605123 8.353851 7.169501 2.603472 3.496823 4.381600 3.892272 3.070154 2.606098 0.000000 5.377104 5.858480 3.423910 2.079670 5.881364 6.855059 7.385815 8.205130 8.270319 4.626174 4.370017 2.183493 1.106592 4.193090 4.154376 3.388978 5.549888 4.431556 6.233884 5.751305 5.590190 5.390742 7.092308 6.661003 7.640308 7.810371 8.620225 8.967470 9.322937 8.161592 3.859009 5.047668 5.359243 4.414612 2.628887 2.380899 1.788779 0.000000 5.410655 7.325212 4.194327 1.019008 7.697548 8.173711 9.233327 9.645014 9.989929 5.900993 5.537071 3.330162 2.127082 4.231863 3.400174 2.056564 4.509331 2.486288 4.728973 3.884929 7.491598 7.291736 8.127961 8.010995 9.641525 9.575291 9.987791 10.315139 11.068236 9.925374 5.327556 5.941863 6.287894 5.891765 3.339891 4.109928 2.771501 2.284471 0.000000 2.322016 6.735464 3.850295 4.665368 7.851276 7.405363 9.038153 8.638405 9.596031 5.566204 4.750127 4.770054 5.210654 2.529381 2.148840 3.428945 1.094460 3.881677 2.174523 3.427773 8.317639 7.610527 6.786879 7.881822 9.885473 8.849026 8.418714 9.251389 10.481994 10.042837 6.048719 5.067625 4.405428 5.576087 4.682937 5.735380 5.379468 6.259217 5.475801 0.000000 5.829826 8.819274 5.336448 2.572882 9.416994 9.612464 10.929107 11.101799 11.646367 7.347380 6.802071 4.828053 4.025957 4.835157 3.458517 2.181397 3.886391 1.098443 3.433399 2.164244 9.352763 9.016172 9.356966 9.566215 11.449192 11.141346 11.315661 11.734669 12.710322 11.684542 7.006449 7.169796 7.286893 7.297298 4.523432 5.804237 4.616836 4.416764 2.206297 4.979931 0.000000 4.741959 9.094077 5.860742 5.354407 10.146042 9.738566 11.421603 11.047259 11.993904 7.810363 7.023392 6.350343 6.418604 4.619349 3.474972 3.962949 2.172361 3.435002 1.094239 2.191071 10.494469 9.852257 9.107568 10.086508 12.219678 11.288368 10.889375 11.614052 12.918967 12.359073 8.091101 7.299697 6.831884 7.774409 6.013162 7.423389 6.759777 7.323114 5.800432 2.515317 4.343138 0.000000 6.070691 9.938458 6.408256 4.557070 10.781147 10.652340 12.212730 12.093725 12.862402 8.505211 7.817039 6.354312 5.947091 5.458702 3.960791 3.465710 3.426241 2.162255 2.189395 1.096035 10.905531 10.418125 10.179254 10.778129 12.874316 12.258633 12.131973 12.682020 13.877705 13.048929 8.451771 8.125328 7.972775 8.451254 5.936214 7.432027 6.442156 6.582750 4.546532 4.346593 2.483255 2.536598 0.000000 C16H23N3O 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 0 250.19069999999988 AuxInfo=1/0/N:9,19,20,7,8,17,18,13,5,6,12,10,11,15,16,14,4,2,3,1/E:(4,5)(9,10)/CRV:2.3,3.3,6.3,7.3,14.3,15.3,16.3,20.1/rA:43O1NNNCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s7s8;s2;s3s10;s3;s4s12;s1s3;s14;s4s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9479197 0.1337849 0.1240115 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= 13861 NPrTT= 69867 LenC2= 11802 LenP2D= 37284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.68D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 233 233 234 234 234 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -861.442582808118 -861.339158360636 0.103424447481 -861.641147816446 -0.301989455809 -861.767428938933 -0.126281122488 -861.822939868017 -0.055510929084 -861.827665939538 -0.004726071521 -861.828345894950 -0.000679955412 -861.828481237303 -0.000135342353 -861.828492050856 -0.000010813553 -861.828314547367 0.000177503489 -861.828314429761 0.000000117605 -861.828314912333 -0.000000482572 -861.828315027170 -0.000000114837 -861.828315097629 -0.000000070459 -861.828315099598 -0.000000001970 -861.828315099790 -0.000000000191 -861.828315099857 -0.000000000067 -861.828315099854 0.000000000003 -861.828315100 18 8.574228712475e+02 -5.069090260157e+03 1.817981183228e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469256299. IVT= 204040 IEndB= 204040 NGot= 4160749568 MDV= 3699027758 LenX= 3699027758 LenY= 3698966801 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= 30381 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 4160748888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469064874. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 3.96D+02 1.02D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.51D+02 2.59D+00. 129 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 3.50D-01 5.23D-02. 129 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 2.08D-04 1.14D-03. 66 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 3.70D-08 1.32D-05. 4 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 3.92D-12 1.37D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.07D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 588 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.372 -12.363 193.912 -9.415 -8.583 130.119 400.030 -17.663 408.224 -21.860 -34.083 223.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2671.200S 2017-05-14T02:05:05.000+02:00 -18.71180 -14.02391 -14.02057 -13.98244 -9.98583 -9.95610 -9.94887 -9.94571 -9.92098 -9.91448 -9.91319 -9.91037 -9.90909 -9.90319 -9.90000 -9.89318 -9.88880 -9.88780 -9.88769 -9.88489 -0.92965 -0.86946 -0.84431 -0.83309 -0.76364 -0.71932 -0.70239 -0.68538 -0.67416 -0.66387 -0.64258 -0.60536 -0.58476 -0.55606 -0.55205 -0.54192 -0.53244 -0.49239 -0.48569 -0.48197 -0.47020 -0.44797 -0.43352 -0.42089 -0.41173 -0.40314 -0.39999 -0.39510 -0.38678 -0.38148 -0.37651 -0.36973 -0.36550 -0.35682 -0.35226 -0.34586 -0.33889 -0.33398 -0.33131 -0.32249 -0.31192 -0.30312 -0.29752 -0.29584 -0.29323 -0.27713 -0.26857 -0.26670 -0.26200 -0.21935 -0.19567 -0.18625 -0.17119 -0.15831 -0.05323 -0.01964 0.01816 0.04432 0.07200 0.07564 0.08167 0.09239 0.09971 0.10328 0.10458 0.10877 0.11160 0.11411 0.12446 0.12962 0.13136 0.13471 0.14102 0.14568 0.14920 0.15494 0.15624 0.16281 0.17065 0.17475 0.18181 0.18516 0.18980 0.19466 0.20304 0.20473 0.20797 0.21449 0.21786 0.21956 0.22445 0.22775 0.23382 0.23692 0.24042 0.24686 0.25253 0.25850 0.26671 0.27911 0.28370 0.28610 0.29372 0.29784 0.30403 0.31253 0.31688 0.31912 0.32673 0.33555 0.33742 0.34695 0.35601 0.35808 0.36607 0.36739 0.37141 0.37270 0.37928 0.38365 0.39025 0.39929 0.40703 0.41076 0.41478 0.42890 0.43096 0.43670 0.44492 0.44745 0.45473 0.47125 0.47264 0.48157 0.48530 0.48935 0.49728 0.50595 0.51451 0.51987 0.54172 0.55377 0.56847 0.57758 0.60363 0.61603 0.63181 0.64023 0.65209 0.66334 0.68823 0.69444 0.72956 0.74482 0.76761 0.78845 0.80379 0.82376 0.83695 0.84498 0.85652 0.86703 0.88086 0.90239 0.91222 0.92447 0.92692 0.94423 0.95122 0.95816 0.97150 0.97453 1.00115 1.01302 1.01799 1.01927 1.02934 1.04380 1.08611 1.10317 1.10910 1.11046 1.11929 1.13472 1.14082 1.14829 1.15399 1.16118 1.16678 1.17958 1.18764 1.20573 1.22355 1.23927 1.26026 1.28181 1.30346 1.32998 1.39029 1.41643 1.45945 1.46521 1.50244 1.54523 1.59902 1.74099 22.30694 22.48497 22.50169 22.53480 22.55624 22.58199 22.58940 22.60111 22.61136 22.61755 22.66544 22.67514 22.67693 22.68105 22.70355 22.78583 31.51664 31.54218 31.55950 41.59240 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 O N N N C 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 -0.300092 -0.069982 -0.125407 -0.413335 -0.358093 -0.370035 -0.394350 -0.388753 -0.398656 -0.330290 -0.421511 -0.393520 -0.399327 0.164559 0.101445 0.365397 -0.325772 -0.433397 -0.282230 -0.210238 0.169191 0.199352 0.222765 0.163690 0.188902 0.207070 0.206458 0.192126 0.214302 0.187206 0.167510 0.253065 0.272852 0.211091 0.250375 0.214921 0.232173 0.205696 0.294611 0.273162 0.203909 0.228989 0.224174 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N C C C C C C C C C C C C C C C C -0.300092 -0.069982 -0.125407 -0.118724 0.010449 0.016419 0.001621 0.009831 0.002852 0.090285 0.062432 0.071776 0.038543 0.164559 0.101445 0.365397 -0.052610 -0.229488 -0.053242 0.013936 0.00000 -1.66381829e-01 2.35084448e+00 -2.89593306e-01 2.70372000e+02 -1.23628662e+01 1.93912295e+02 -9.41546677e+00 -8.58308560e+00 1.30119019e+02 -33.8673 -6.0596 -0.0009 -0.0006 -0.0004 5.2036 13.6814 21.1199 27.6217 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.4683 20.5796 27.6017 60.8053 73.6361 90.7919 107.1793 135.7637 188.7409 212.8706 229.4671 244.5320 286.6733 293.3234 309.0183 355.7993 375.5377 389.0934 399.0243 404.9997 424.1855 436.2029 449.2648 469.4580 498.4164 525.2758 538.6726 580.1829 612.2004 632.7189 668.2979 684.2098 750.6553 757.7202 766.8796 770.9087 800.9591 821.6302 849.3433 850.3813 854.6032 879.2901 903.6911 920.1471 954.7429 956.9819 981.7192 991.8348 992.8233 1033.9464 1042.3611 1049.3605 1053.2064 1054.7138 1088.5650 1094.9880 1106.8343 1117.4129 1121.0944 1146.2583 1155.3320 1159.8945 1170.8899 1175.5662 1226.3159 1237.1431 1249.9950 1258.2688 1263.1336 1272.0318 1284.3138 1291.1044 1295.2681 1304.9082 1319.9050 1329.6193 1334.4227 1338.6177 1346.2898 1352.7453 1354.3257 1365.5520 1388.6648 1394.5747 1406.8019 1416.7234 1447.2805 1448.0660 1458.9980 1459.3226 1463.7537 1465.2321 1471.4358 1473.4527 1480.3816 1488.0622 1514.5067 1540.1814 1581.0154 1620.7679 2806.9277 2819.7043 2843.6044 2946.6003 2965.1140 2984.9415 2986.3991 2988.7958 3013.2490 3021.2088 3030.4632 3031.4128 3036.6462 3046.1866 3049.4091 3055.1855 3075.0165 3100.9220 3101.6979 3136.3776 3152.7306 3171.4645 3569.0668 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