Gaussian 09 GINC-KIMIK2101 CBGUSER 000146570 EM64L-G09RevD.01 20-Jul-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 303.2252031999998 0 1 AuxInfo=1/0/N:22,23,9,17,15,16,19,20,13,6,12,14,24,11,18,8,10,21,7,5,1,4,3,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.2,15.3,16.3,17.3,18.3,19.3,22.1/rA:45FONN1CCC3C3CC3CCC3C3C3C3C3C3C3C3C3CCC2HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s7;s6;s5;s2s8;s3s9;s7;s8;s10;s10;s13;s14s17;s15;s16;s1s19s20;s3;s3;s4s18;s6;s6;s9;s9;s11;s11;s12;s12;s13;s14;s15;s16;s17;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31099.inp" -scrdir="/scratch/" chk=000146570.chk nprocshared=8 mem=21GB #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 000146570 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 19 16 14 14 12 12 12 12 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 18.9984033 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 22 22 22 23 23 23 21 5 11 12 22 23 24 6 7 10 9 25 26 8 13 11 14 12 27 28 15 16 29 30 31 32 17 33 18 34 19 35 20 36 18 37 24 21 38 21 39 40 41 42 43 44 45 1.3395 1.4631 1.447 1.4581 1.464 1.464 1.1616 1.5242 1.501 1.4926 1.5277 1.0957 1.1004 1.388 1.3872 1.4805 1.3843 1.5277 1.0943 1.095 1.394 1.3941 1.0936 1.0932 1.0973 1.0981 1.3962 1.0846 1.3958 1.0861 1.3949 1.0844 1.3949 1.086 1.4028 1.0879 1.4292 1.3949 1.0861 1.3948 1.086 1.0943 1.0962 1.0971 1.0961 1.0958 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 12 12 22 2 2 2 6 6 7 5 5 5 9 9 25 5 5 8 7 7 11 6 6 6 12 12 27 5 5 15 2 2 2 8 8 29 3 3 3 9 9 31 7 7 17 8 8 18 10 10 19 10 10 20 13 13 18 14 14 17 15 15 21 16 16 21 1 1 19 3 3 3 40 40 41 3 3 3 43 43 44 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 11 22 23 23 6 7 10 7 10 10 9 25 26 25 26 26 8 13 13 11 14 14 12 27 28 27 28 28 15 16 16 8 29 30 29 30 30 9 31 32 31 32 32 17 33 33 18 34 34 19 35 35 20 36 36 18 37 37 17 24 24 21 38 38 21 39 39 19 20 20 40 41 42 41 42 42 43 44 45 44 45 45 110.8076 110.6092 110.619 110.2859 108.4795 103.8857 106.9878 112.9173 111.1166 112.9291 111.3768 113.3917 108.6059 111.2913 106.938 104.7826 109.6594 129.4879 120.8507 109.8342 121.3938 128.7647 111.0513 107.0332 112.0268 110.7778 108.6005 107.2927 119.9909 119.9063 120.1028 105.1119 108.4024 108.3981 111.8053 112.3344 110.5205 110.3259 109.5368 111.1908 108.5824 109.9065 107.2117 118.4355 121.3952 120.1691 118.2888 120.3096 121.4015 119.9513 122.8012 117.2233 119.9514 122.4283 117.612 120.5222 118.9368 120.5409 120.5079 119.7844 119.7074 119.9963 120.0545 119.948 119.9957 120.0537 119.9502 119.9893 120.0083 120.0023 111.9688 112.6078 110.2968 109.546 104.578 107.445 112.1598 110.5582 110.6203 108.3705 108.412 106.5206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A83 A84 4 4 24 24 18 18 37 37 -1 -2 179.9905 estimate D2E/DX2|estimate D2E/DX2 180.0096 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 11 11 11 5 5 5 22 22 22 23 23 23 12 12 12 23 23 23 12 12 12 22 22 22 2 2 2 7 7 7 10 10 10 2 2 6 6 10 10 2 2 6 6 7 7 5 5 5 25 25 25 26 26 26 5 5 13 13 5 5 8 8 7 7 7 14 14 14 7 7 11 11 6 6 6 27 27 27 28 28 28 5 5 16 16 5 5 15 15 7 7 33 33 8 8 34 34 10 10 35 35 10 10 36 36 13 13 37 37 15 15 38 38 16 16 39 39 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 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 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 5 11 11 11 12 12 12 12 12 12 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 8 8 8 8 13 13 13 13 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 6 7 10 8 29 30 9 31 32 9 31 32 40 41 42 40 41 42 43 44 45 43 44 45 9 25 26 9 25 26 9 25 26 8 13 8 13 8 13 15 16 15 16 15 16 12 27 28 12 27 28 12 27 28 11 14 11 14 17 33 17 33 2 29 30 2 29 30 18 34 18 34 3 31 32 3 31 32 3 31 32 19 35 19 35 20 36 20 36 18 37 18 37 17 24 17 24 21 38 21 38 21 39 21 39 14 24 14 24 1 20 1 20 1 19 1 19 112.2898 -8.078 -127.7578 8.4813 -111.2108 128.7893 -58.6022 -178.0764 63.6087 178.9009 59.4267 -58.8882 74.1874 -49.7833 -169.8001 -163.1214 72.9079 -47.109 62.3266 -58.7502 -176.4999 -60.3588 178.5643 60.8147 55.7863 -177.7601 -61.7228 170.369 -63.1773 52.8599 -61.5553 64.8984 -179.0644 4.503 -176.0144 -112.8196 66.6629 120.0567 -60.4608 -156.3067 23.6842 -38.06 141.9308 90.0093 -89.9998 178.5945 -60.3767 56.9662 50.9963 172.0251 -70.6319 -62.8915 58.1373 175.4803 0.558 179.6577 -178.9768 0.1229 -179.7544 0.0705 -0.322 179.5028 -5.4687 111.9335 -123.1388 175.5169 -67.0809 57.8468 0.18 -179.7392 179.0938 -0.8253 179.136 -60.8132 56.1719 60.3367 -179.6125 -62.6274 -57.2536 62.7971 179.7823 179.9948 -1.8426 0.0039 178.1665 -179.9993 1.0724 -0.0084 -178.9367 0.2217 -179.9117 -179.6054 0.2612 -0.2777 179.9123 179.6405 -0.1695 0.0117 179.6238 -178.2514 1.3606 -0.0028 -179.7823 178.9763 -0.8031 0.0785 179.8886 -179.786 0.0242 -179.9534 -0.0229 0.4342 -179.6354 179.9489 0.0185 -0.2714 179.7982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88977 LenC2= 14823 LenP2D= 46450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.71D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00259 0.00412 0.00657 0.00710 0.00830 0.00874 0.00938 0.01379 0.01573 0.01653 0.01774 0.02077 0.02088 0.02110 0.02115 0.02156 0.02157 0.02159 0.02162 0.02165 0.02176 0.02183 0.02201 0.02216 0.02228 0.02487 0.03703 0.04122 0.04403 0.04877 0.04899 0.05327 0.05506 0.05584 0.05608 0.07049 0.07106 0.07484 0.07509 0.07544 0.07731 0.07831 0.08170 0.08653 0.09494 0.09723 0.10899 0.11181 0.12185 0.12350 0.12964 0.13801 0.14820 0.15984 0.15998 0.15999 0.16000 0.16000 0.16000 0.16010 0.16013 0.16024 0.16041 0.16097 0.16269 0.18046 0.18932 0.20186 0.21665 0.22009 0.22076 0.22475 0.22520 0.23440 0.23586 0.23745 0.24639 0.24942 0.25055 0.25777 0.26597 0.29642 0.29991 0.30576 0.30677 0.32953 0.33618 0.33738 0.33946 0.34006 0.34025 0.34113 0.34149 0.34161 0.34201 0.34271 0.34306 0.34339 0.34394 0.34533 0.34687 0.35052 0.35105 0.35274 0.35275 0.35410 0.35475 0.35542 0.35655 0.36632 0.36943 0.37238 0.39144 0.41228 0.41624 0.42286 0.42460 0.42852 0.45637 0.46073 0.46412 0.46566 0.46634 0.47243 0.47393 0.48874 0.50174 1.27513 RFO step: Lambda=-1.80992326D-07. 1 2 3 0.00148536 0.00000126 0.00000000 0.00000109 0.00000080 0.00000080 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 R46 R47 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 2.66452 2.83873 2.79920 2.80065 2.79124 2.79148 2.26051 2.94680 2.89775 2.90032 2.91480 2.09554 2.09540 2.67373 2.66112 2.86233 2.65095 2.91494 2.08855 2.08929 2.68169 2.67681 2.09795 2.08826 2.09533 2.12567 2.66632 2.06863 2.69265 2.06874 2.66716 2.07003 2.66793 2.06467 2.69124 2.06792 2.72106 2.65474 2.06685 2.65383 2.06720 2.08346 2.11894 2.08734 2.11823 2.08801 2.08788 1.91382 1.97870 1.95074 1.94858 1.89151 1.79283 1.88833 1.92581 1.98147 1.97217 1.98284 1.90697 1.87187 1.92666 1.91790 1.85232 1.92047 2.25786 2.10452 1.90588 2.11390 2.26340 1.94232 1.88570 1.93048 1.93697 1.89294 1.87450 2.10543 2.10236 2.07480 1.82807 1.92053 1.87780 1.95512 1.98466 1.89496 1.97624 1.87039 1.94804 1.89917 1.90438 1.86124 2.07844 2.11196 2.09260 2.06912 2.12354 2.09051 2.11286 2.10272 2.06747 2.11143 2.06989 2.10174 2.10070 2.10222 2.08024 2.09967 2.09322 2.09029 2.06249 2.12419 2.09648 2.06484 2.12288 2.09546 2.06992 2.07334 2.13992 1.92765 1.97321 1.90775 1.88761 1.87985 1.88505 1.98117 1.91480 1.91400 1.88415 1.88233 1.88471 3.14266 3.13936 1.70540 -0.33272 -2.42225 0.32070 -1.78370 2.43793 -1.12786 3.06104 1.02931 2.93445 0.84016 -1.19157 1.05644 -1.06125 3.12169 -3.00473 1.16077 -0.93948 1.12318 -0.98624 -3.05351 -1.11385 3.05992 0.99264 1.07707 -3.04636 -1.04580 3.02755 -1.09588 0.90468 -1.02134 1.13841 3.13897 0.22027 -2.94947 -1.79321 1.32024 2.25060 -0.91915 -2.87333 0.30605 -0.77311 2.40626 1.43702 -1.66679 -3.01046 -0.87982 1.16730 1.12372 -3.02882 -0.98171 -0.91344 1.21720 -3.01887 -0.03159 3.11194 3.13528 -0.00438 -3.10786 0.05406 0.00301 -3.11826 -0.17486 1.90642 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0.00043 0.00038 0.00049 0.00049 0.00060 -0.00013 -0.00002 0.00160 0.00206 0.00156 0.00202 0.00197 0.00243 0.00001 -0.00002 -0.00015 -0.00051 -0.00054 -0.00067 -0.00008 -0.00011 -0.00024 0.00011 0.00016 0.00001 0.00006 -0.00016 -0.00024 -0.00004 -0.00012 -0.00057 -0.00057 -0.00052 -0.00063 -0.00063 -0.00058 -0.00003 -0.00004 0.00004 0.00002 -0.00042 -0.00025 -0.00018 -0.00031 -0.00014 -0.00007 -0.00017 0.00000 0.00007 0.00039 -0.00002 -0.00007 -0.00048 -0.00028 -0.00032 0.00017 0.00013 -0.00002 0.00003 0.00006 0.00010 -0.00003 -0.00007 -0.00002 -0.00005 -0.00006 -0.00005 0.00033 0.00035 -0.00011 -0.00014 -0.00008 -0.00011 0.00005 0.00009 0.00001 0.00005 0.00007 0.00012 0.00005 0.00010 0.00002 -0.00003 0.00005 0.00000 0.00027 0.00010 0.00004 -0.00011 -0.00001 0.00004 -0.00007 -0.00009 0.00008 -0.00016 -0.00003 -0.00005 0.00004 -0.00004 -0.00006 -0.00006 0.00000 -0.00008 0.00002 0.00003 -0.00001 0.00002 -0.00003 -0.00003 0.00000 -0.00003 0.00004 0.00000 0.00001 0.00000 0.00006 -0.00007 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-0.00003 0.00004 0.00010 0.00006 0.00013 0.00040 0.00062 0.00052 0.00032 0.00054 0.00044 0.00060 0.00082 0.00072 0.00039 0.00052 0.00050 0.00064 -0.00022 -0.00008 0.00148 0.00208 0.00145 0.00205 0.00190 0.00250 -0.00022 -0.00018 -0.00038 -0.00064 -0.00060 -0.00080 -0.00026 -0.00022 -0.00043 0.00004 0.00015 -0.00008 0.00003 -0.00015 -0.00018 0.00000 -0.00003 -0.00047 -0.00050 -0.00044 -0.00059 -0.00062 -0.00055 -0.00002 -0.00006 0.00011 0.00007 -0.00038 -0.00027 -0.00022 -0.00037 -0.00027 -0.00021 -0.00021 -0.00010 -0.00005 0.00057 0.00025 -0.00003 -0.00035 -0.00045 -0.00056 0.00014 0.00003 -0.00004 0.00002 -0.00001 0.00005 -0.00001 -0.00008 0.00003 -0.00004 -0.00006 -0.00004 0.00025 0.00027 -0.00014 -0.00014 -0.00003 -0.00003 0.00004 0.00010 -0.00002 0.00005 0.00000 0.00006 -0.00002 0.00004 0.00010 0.00004 0.00009 0.00003 2.66479 2.83883 2.79924 2.80054 2.79123 2.79152 2.26044 2.94671 2.89783 2.90016 2.91477 2.09549 2.09544 2.67370 2.66106 2.86227 2.65095 2.91486 2.08858 2.08932 2.68169 2.67683 2.09792 2.08822 2.09532 2.12565 2.66635 2.06863 2.69266 2.06874 2.66722 2.06996 2.66789 2.06469 2.69121 2.06792 2.72107 2.65466 2.06684 2.65383 2.06719 2.08348 2.11888 2.08735 2.11818 2.08802 2.08786 1.91365 1.97860 1.95069 1.94868 1.89140 1.79278 1.88792 1.92590 1.98207 1.97196 1.98288 1.90729 1.87189 1.92662 1.91778 1.85209 1.92044 2.25781 2.10461 1.90586 2.11385 2.26348 1.94245 1.88562 1.93053 1.93698 1.89297 1.87434 2.10566 2.10206 2.07484 1.82808 1.92051 1.87775 1.95510 1.98468 1.89501 1.97615 1.87046 1.94798 1.89929 1.90436 1.86123 2.07840 2.11191 2.09270 2.06913 2.12355 2.09050 2.11282 2.10278 2.06746 2.11143 2.06987 2.10176 2.10070 2.10220 2.08028 2.09968 2.09319 2.09030 2.06244 2.12426 2.09645 2.06477 2.12298 2.09544 2.06988 2.07325 2.14004 1.92778 1.97322 1.90776 1.88764 1.87971 1.88499 1.98117 1.91486 1.91399 1.88415 1.88235 1.88463 3.14294 3.13920 1.70476 -0.33338 -2.42247 0.32141 -1.78295 2.43865 -1.12712 3.06164 1.02991 2.93516 0.84074 -1.19100 1.05768 -1.06015 3.12283 -3.00355 1.16181 -0.93839 1.12319 -0.98626 -3.05347 -1.11375 3.05998 0.99277 1.07747 -3.04574 -1.04528 3.02787 -1.09534 0.90513 -1.02074 1.13923 3.13969 0.22066 -2.94895 -1.79271 1.32087 2.25038 -0.91923 -2.87185 0.30813 -0.77167 2.40831 1.43892 -1.66429 -3.01067 -0.88000 1.16692 1.12309 -3.02942 -0.98251 -0.91370 1.21698 -3.01929 -0.03155 3.11209 3.13521 -0.00435 -3.10800 0.05388 0.00302 -3.11829 -0.17533 1.90592 -2.22056 2.96399 -1.23794 0.91876 0.00161 3.13907 -3.13748 -0.00003 -2.98158 -0.90369 1.12082 1.20096 -3.00434 -0.97983 -0.85404 1.22385 -3.03483 -3.09585 0.06302 0.00795 -3.11637 3.09976 -0.05890 -0.00411 3.12041 0.00092 -3.13435 3.12245 -0.01282 0.00233 3.13978 -3.13520 0.00225 -0.00413 -3.13746 3.12053 -0.01280 -0.00335 3.13591 -3.12756 0.01170 -0.00362 -3.14108 3.13173 -0.00573 -3.13952 -0.00372 -0.00606 3.12975 -3.13997 0.00742 0.00392 -3.13187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000019 0.009854 0.001485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.233295e-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 R46 R47 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 22 22 22 23 23 23 21 5 11 12 22 23 24 6 7 10 9 25 26 8 13 11 14 12 27 28 15 16 29 30 31 32 17 33 18 34 19 35 20 36 18 37 24 21 38 21 39 40 41 42 43 44 45 1.41 1.5022 1.4813 1.482 1.4771 1.4772 1.1962 1.5594 1.5334 1.5348 1.5424 1.1089 1.1088 1.4149 1.4082 1.5147 1.4028 1.5425 1.1052 1.1056 1.4191 1.4165 1.1102 1.1051 1.1088 1.1249 1.411 1.0947 1.4249 1.0947 1.4114 1.0954 1.4118 1.0926 1.4241 1.0943 1.4399 1.4048 1.0937 1.4043 1.0939 1.1025 1.1213 1.1046 1.1209 1.1049 1.1049 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 12 12 22 2 2 2 6 6 7 5 5 5 9 9 25 5 5 8 7 7 11 6 6 6 12 12 27 5 5 15 2 2 2 8 8 29 3 3 3 9 9 31 7 7 17 8 8 18 10 10 19 10 10 20 13 13 18 14 14 17 15 15 21 16 16 21 1 1 19 3 3 3 40 40 41 3 3 3 43 43 44 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 11 22 23 23 6 7 10 7 10 10 9 25 26 25 26 26 8 13 13 11 14 14 12 27 28 27 28 28 15 16 16 8 29 30 29 30 30 9 31 32 31 32 32 17 33 33 18 34 34 19 35 35 20 36 36 18 37 37 17 24 24 21 38 38 21 39 39 19 20 20 40 41 42 41 42 42 43 44 45 44 45 45 109.6539 113.371 111.7692 111.6452 108.3756 102.7215 108.1932 110.341 113.5299 112.9968 113.6085 109.2615 107.2504 110.3893 109.8877 106.13 110.0348 129.3661 120.58 109.199 121.1175 129.6833 111.2867 108.0426 110.6082 110.9805 108.4575 107.4008 120.6322 120.4562 118.877 104.741 110.0383 107.5898 112.0204 113.7124 108.5733 113.2305 107.1656 111.6145 108.8145 109.1131 106.641 119.0861 121.0066 119.8971 118.5521 121.6701 119.7774 121.0579 120.4771 118.4576 120.9759 118.5961 120.4208 120.3615 120.4485 119.1891 120.3022 119.9326 119.7648 118.1722 121.7069 120.1192 118.3065 121.6322 120.0612 118.5974 118.7934 122.6083 110.4459 113.0565 109.3059 108.152 107.7077 108.0053 113.5125 109.7102 109.6641 107.9541 107.8494 107.9858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 4 24 18 37 -1 180.0614 -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 11 11 11 5 5 5 22 22 22 23 23 23 12 12 12 23 23 23 12 12 12 22 22 22 2 2 2 7 7 7 10 10 10 2 2 6 6 10 10 2 2 6 6 7 7 5 5 5 25 25 25 26 26 26 5 5 13 13 5 5 8 8 7 7 7 14 14 14 7 7 11 11 6 6 6 27 27 27 28 28 28 5 5 16 16 5 5 15 15 7 7 33 33 8 8 34 34 10 10 35 35 10 10 36 36 13 13 37 37 15 15 38 38 16 16 39 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 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 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 5 5 5 11 11 11 12 12 12 12 12 12 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 8 8 8 8 13 13 13 13 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 6 7 10 8 29 30 9 31 32 9 31 32 40 41 42 40 41 42 43 44 45 43 44 45 9 25 26 9 25 26 9 25 26 8 13 8 13 8 13 15 16 15 16 15 16 12 27 28 12 27 28 12 27 28 11 14 11 14 17 33 17 33 2 29 30 2 29 30 18 34 18 34 3 31 32 3 31 32 3 31 32 19 35 19 35 20 36 20 36 18 37 18 37 17 24 17 24 21 38 21 38 21 39 21 39 14 24 14 24 1 20 1 20 1 19 1 97.712 -19.0633 -138.7846 18.3749 -102.1985 139.683 -64.6214 175.3847 58.9752 168.1314 48.1375 -68.272 60.5294 -60.8051 178.8595 -172.1586 66.507 -53.8284 64.3533 -56.5074 -174.9534 -63.819 175.3204 56.8743 61.7117 -174.5435 -59.9197 173.4659 -62.7893 51.8345 -58.5186 65.2262 179.85 12.6207 -168.9922 -102.7432 75.6439 128.9497 -52.6632 -164.6297 17.5351 -44.2962 137.8686 82.3351 -95.5 -172.4865 -50.4099 66.8814 64.3845 -173.5389 -56.2476 -52.3362 69.7405 -172.9682 -1.8099 178.301 179.6384 -0.2507 -178.0672 3.0971 0.1727 -178.663 -10.0188 109.2299 -127.2037 169.8578 -70.8935 52.6729 0.0936 179.8587 -179.7703 -0.0053 -170.8103 -51.762 64.2308 68.8311 -172.1207 -56.1278 -48.9212 70.127 -173.8802 -177.4117 3.5965 0.4572 -178.5346 177.629 -3.3429 -0.2437 178.7844 0.0549 -179.5863 178.9037 -0.7374 0.1342 179.9007 -179.6354 0.1311 -0.233 -179.7609 178.7787 -0.7492 -0.1835 179.6819 -179.1939 0.6716 -0.2099 -179.9768 179.4357 -0.3311 -179.8818 -0.2165 -0.3461 179.3191 -179.9129 0.4225 0.2194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2252031999998 AuxInfo=1/0/N:22,23,9,17,15,16,19,20,13,6,12,14,24,11,18,8,10,21,7,5,1,4,3,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.2,15.3,16.3,17.3,18.3,19.3,22.1/rA:45FONN1CCC3C3CC3CCC3C3C3C3C3C3C3C3C3CCC2HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s7;s6;s5;s2s8;s3s9;s7;s8;s10;s10;s13;s14s17;s15;s16;s1s19s20;s3;s3;s4s18;s6;s6;s9;s9;s11;s11;s12;s12;s13;s14;s15;s16;s17;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.206810 0.000000 7.681113 5.136025 0.000000 10.644696 7.136319 11.340419 0.000000 5.620277 1.463067 4.971668 6.841271 0.000000 6.331475 2.424322 3.804234 7.627494 1.524180 0.000000 6.357428 2.334048 6.274600 5.360034 1.501046 2.521520 0.000000 7.249956 2.324362 6.945347 4.813812 2.362559 3.415303 1.388037 0.000000 6.266168 2.864472 2.450999 9.065414 2.520803 1.527698 3.862457 4.585478 0.000000 4.127715 2.375779 5.259314 7.635580 1.492562 2.487978 2.495308 3.449360 2.988867 0.000000 7.260306 1.446984 6.332056 6.078931 2.395495 3.384537 2.347991 1.480505 4.114752 3.472026 0.000000 7.337619 4.287347 1.458108 9.997647 3.875633 2.518792 5.036169 5.791203 1.527681 4.378078 5.398586 0.000000 6.587542 3.697757 7.057009 4.843073 2.612585 3.284341 1.387172 2.413637 4.743965 3.220844 3.666506 5.721025 0.000000 8.246723 3.680457 8.230761 3.500622 3.683576 4.642037 2.417602 1.384305 5.904976 4.676095 2.583532 7.020957 2.820508 0.000000 3.638085 3.654804 5.236114 8.287387 2.500248 2.876711 3.326501 4.534651 3.290556 1.394048 4.761414 4.362463 3.572902 5.660030 0.000000 3.638208 2.675790 6.051009 8.038139 2.499191 3.698230 3.325311 3.884065 3.925448 1.394058 3.645507 5.398029 4.154280 5.039415 2.415821 0.000000 7.662846 4.667556 8.328164 3.504601 3.838415 4.539328 2.391280 2.764050 6.027758 4.500080 4.229000 6.963116 1.396235 2.429868 4.911043 5.243598 0.000000 8.423370 4.660748 8.847992 2.590876 4.252931 5.095111 2.769227 2.386662 6.518061 5.095546 3.810296 7.531749 2.430379 1.395845 5.805245 5.615951 1.402788 0.000000 2.368063 4.753808 6.011580 9.241007 3.781854 4.226168 4.555055 5.695038 4.382741 2.414683 5.877056 5.373944 4.696084 6.764409 1.394871 2.789653 5.936827 6.857965 0.000000 2.368212 4.049832 6.733403 9.018117 3.781207 4.823157 4.554206 5.191944 4.877591 2.414736 5.015813 6.244079 5.152266 6.254333 2.789685 1.394922 6.214732 6.698468 2.415957 0.000000 1.339482 4.911228 6.715810 9.576814 4.280795 5.035311 5.058165 5.968977 5.068616 2.788233 5.981852 6.233732 5.379766 7.021079 2.415952 2.415912 6.518902 7.253522 1.394882 1.394792 0.000000 8.178874 4.934263 1.464009 11.480106 5.192442 4.256294 6.515161 6.915156 2.855697 5.604210 6.028275 2.402537 7.512882 8.201900 5.911332 6.162785 8.717343 9.021152 6.713265 6.935819 7.186858 0.000000 8.864857 6.486882 1.464012 12.317857 6.238984 4.921433 7.437456 8.138014 3.758524 6.579895 7.603418 2.402681 8.093995 9.360054 6.406655 7.455771 9.325079 9.897151 7.148648 8.102392 7.962885 2.402677 0.000000 9.626000 6.014362 10.216851 1.161626 5.680492 6.486369 4.198429 3.698187 7.919791 6.491803 5.023330 8.883238 3.731943 2.444000 7.165036 6.937108 2.449028 1.429250 8.156958 7.957463 8.516138 10.369646 11.223105 0.000000 6.317350 3.405363 4.087714 7.706655 2.202248 1.095744 2.852820 3.995083 2.179491 2.827827 4.277143 2.713867 3.142405 5.075468 2.706700 4.191645 4.424227 5.241880 4.029914 5.146354 5.081311 4.851164 5.008856 6.589615 0.000000 7.397608 2.667025 4.069459 7.304375 2.145771 1.100425 2.703439 3.282380 2.127049 3.428208 3.244510 2.742051 3.479594 4.374634 3.935342 4.544286 4.518223 4.890238 5.304569 5.770881 6.086591 4.357849 5.039040 6.204349 1.739802 0.000000 6.693291 2.466679 2.720218 9.126666 2.723871 2.123871 4.057597 4.460304 1.094323 3.344720 3.660315 2.171972 5.162319 5.793274 3.994362 3.986993 6.351228 6.616501 5.044269 5.038530 5.491946 2.519141 4.085857 7.994829 3.049273 2.396657 0.000000 5.325388 3.201092 2.663131 9.563300 2.773770 2.188078 4.220974 5.056756 1.095014 2.649732 4.598774 2.144767 5.038331 6.409564 2.739328 3.446168 6.393675 6.977618 3.584088 4.149558 4.207632 3.180920 4.022373 8.403603 2.615992 3.061369 1.763234 0.000000 8.204631 2.070974 6.226725 6.346969 3.052766 3.621239 3.047137 2.142614 4.245764 4.308544 1.093634 5.326823 4.299120 2.987327 5.527153 4.599832 4.774853 4.248199 6.719674 5.980233 6.910873 5.790408 7.399338 5.352854 4.559397 3.169330 3.657640 4.927558 0.000000 7.291460 2.070594 7.074976 6.296259 3.173032 4.330555 3.126190 2.148735 4.907324 3.918765 1.093198 6.268541 4.377621 2.942488 5.288116 3.693159 4.813996 4.236579 6.234602 4.954302 6.095871 6.649315 8.405386 5.315585 5.229741 4.298592 4.355997 5.243477 1.797027 0.000000 7.168530 4.876544 2.097668 10.087279 4.150166 2.748491 5.196846 6.151018 2.146210 4.486953 5.991916 1.097287 5.632978 7.327660 4.140179 5.639728 6.895917 7.647350 5.082720 6.364060 6.124993 3.355150 2.642708 8.982872 2.490762 3.117631 3.064250 2.475844 6.026189 6.896982 0.000000 8.272172 4.475185 2.118848 9.720801 4.162829 2.732012 5.113094 5.720309 2.163807 4.973639 5.353498 1.098120 5.789178 6.844287 5.095425 6.032130 6.902170 7.367173 6.233712 7.020266 7.107802 2.701377 2.663791 8.648752 2.968483 2.498057 2.526774 3.058194 5.082849 6.298143 1.767202 0.000000 6.187246 4.243239 6.868993 5.652511 2.915997 3.302402 2.160554 3.402939 4.693343 3.201014 4.507274 5.533899 1.084561 3.905037 3.105492 4.294606 2.155871 3.412881 4.152912 5.103594 5.044480 7.521450 7.828456 4.603057 2.830716 3.694080 5.317455 4.862280 5.139763 5.242846 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4.627694 7.485298 8.493140 3.403391 9.124112 10.302601 7.366979 8.272615 10.336557 10.877656 8.055234 8.894809 8.775767 2.671417 1.104858 12.189802 6.000442 6.118620 4.970299 4.644183 8.140400 9.305062 3.582222 3.819465 8.890835 10.931725 6.980610 8.585639 10.996344 8.242579 9.644178 3.648190 3.144618 2.389170 1.798995 1.787594 0.000000 0.2438889 0.1428334 0.1030941 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= 264 265 265 265 267 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 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= 17391 NPrTT= 88977 LenC2= 14697 LenP2D= 45750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.36D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 262 262 263 265 266 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1057.49953454725 -1057.62677972677 -0.127245179522 -1057.75258569391 -0.125805967140 -1056.90338417411 0.849201519801 -1057.74733160293 -0.843947428818 -1057.85368908797 -0.106357485040 -1057.85395231268 -0.000263224710 -1057.85424102154 -0.000288708864 -1057.85427335769 -0.000032336148 -1057.85428081189 -0.000007454201 -1057.85445057921 -0.000169767322 -1057.85445111445 -0.000000535237 -1057.85445084486 0.000000269591 -1057.85445120944 -0.000000364577 -1057.85445122746 -0.000000018026 -1057.85445122814 -0.000000000680 -1057.85445122819 -0.000000000045 -1057.85445122825 -0.000000000062 -1057.85445123 18 1.054222632710e+03 -6.413563524257e+03 2.327551956870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738268. IVT= 261160 IEndB= 261160 NGot= 2818572288 MDV= 2022166473 LenX= 2022166473 LenY= 2022086508 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01570801e+00 -8.50622275e-01 -8.11629721e-03 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 9 8 7 7 6 6 6 6 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 -0.018021661 0.047151095 -0.003611834 -0.012841184 -0.002638391 0.013068378 -0.009618938 0.001446282 0.000234878 0.074268989 -0.010008949 -0.005167490 -0.002905539 -0.002083670 -0.007634072 -0.004793840 -0.016677179 0.001472337 -0.006889380 0.002446223 -0.003821796 0.008462773 -0.003919611 0.003920109 0.001905681 -0.003173545 -0.004627507 0.002007251 -0.003039651 -0.000920596 -0.000899873 -0.004156306 0.008468092 0.003187098 0.015846281 0.002386566 -0.000363569 0.002274258 -0.008425085 0.000827359 -0.005070606 0.014423869 -0.001069105 0.010313271 -0.007395459 0.002317636 0.010151889 0.006730291 -0.000545175 0.004862994 -0.015130787 0.015230962 -0.000630708 -0.004759915 -0.005153219 0.007236640 -0.012228878 -0.000456370 0.010373219 0.009122573 0.014735049 -0.041268640 0.003343998 -0.013607850 0.006989712 0.008894932 -0.007581793 0.006915229 -0.003422916 -0.063992657 0.008939014 0.003894446 0.001619475 0.005782364 -0.006078923 0.005394161 -0.004440595 0.000490650 0.000530832 -0.000439421 0.004776891 -0.002414451 0.005337366 -0.000862356 0.002271417 -0.009351345 0.006272591 0.002140267 0.001018711 0.009708797 -0.002323241 0.001289278 -0.007010855 0.007784038 -0.014908647 0.000038896 -0.003367372 0.003287789 -0.005170352 0.005274340 -0.001944086 0.003266134 -0.000749336 -0.006288027 -0.002803803 0.000324073 -0.006732453 0.001703619 0.004606628 0.000249921 -0.002489303 -0.002941372 0.003513691 -0.004725048 -0.000480616 0.005083579 0.004188227 0.005233764 0.003224556 0.001632174 0.008784761 -0.011727726 0.003330694 -0.006217508 -0.002065142 -0.001372832 0.003341754 -0.015040588 -0.001229678 0.001871878 0.002083647 -0.005951661 -0.004886137 -0.000211721 0.003472008 0.074268989 0.011981480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1057.87974585790 -1057.87979683849 -0.000050980584 -1057.87979575487 0.000001083616 -1057.87979739645 -0.000001641580 -1057.87979740458 -0.000000008132 -1057.87979742386 -0.000000019275 -1057.87979742551 -0.000000001652 -1057.87979742575 -0.000000000237 -1057.87979742579 -0.000000000049 -1057.87979742581 -0.000000000020 -1057.87979743 10 1.052499100782e+03 -6.327731304810e+03 2.285696821082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738268. IVT= 261160 IEndB= 261160 NGot= 2818572288 MDV= 2022166473 LenX= 2022166473 LenY= 2022086508 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.275890 -18.780744 -14.024542 -13.987943 -9.995546 -9.988191 -9.969953 -9.967466 -9.956960 -9.945749 -9.945231 -9.944946 -9.943004 -9.938941 -9.931253 -9.927657 -9.926081 -9.923974 -9.920296 -9.919409 -9.912601 -9.909439 -9.907247 -9.891521 -1.103920 -0.957185 -0.846746 -0.833745 -0.815674 -0.800885 -0.751626 -0.733159 -0.715205 -0.699176 -0.697210 -0.664446 -0.634255 -0.632552 -0.616353 -0.581943 -0.577485 -0.569656 -0.557773 -0.526489 -0.514557 -0.503696 -0.488543 -0.470067 -0.459181 -0.447429 -0.443837 -0.427421 -0.424733 -0.421774 -0.418783 -0.408978 -0.404595 -0.399275 -0.394120 -0.393234 -0.387498 -0.383103 -0.370350 -0.367626 -0.355632 -0.344945 -0.343823 -0.339127 -0.337780 -0.328047 -0.322860 -0.320585 -0.318239 -0.310209 -0.308986 -0.305642 -0.303006 -0.299350 -0.293716 -0.281612 -0.257935 -0.247269 -0.245582 -0.227727 -0.220716 -0.159167 -0.093235 -0.070030 -0.056961 -0.047836 -0.022497 0.015556 0.027710 0.042480 0.065499 0.069060 0.071386 0.074760 0.080311 0.085974 0.088899 0.097513 0.106194 0.107297 0.110773 0.117946 0.120611 0.124610 0.130689 0.139606 0.142061 0.145541 0.150217 0.154554 0.159161 0.162155 0.168252 0.173009 0.175643 0.179914 0.180953 0.188038 0.190137 0.196363 0.196913 0.206949 0.218271 0.220954 0.223403 0.228160 0.234424 0.240995 0.244769 0.245792 0.252036 0.255931 0.260267 0.268977 0.274240 0.282813 0.285876 0.287575 0.293066 0.294360 0.305419 0.307474 0.317100 0.317593 0.328552 0.334856 0.337802 0.342547 0.344618 0.347981 0.352798 0.358447 0.360429 0.364886 0.369895 0.373522 0.376598 0.383834 0.387145 0.388618 0.395382 0.405537 0.409634 0.412507 0.416051 0.422673 0.431535 0.432371 0.441909 0.449750 0.452897 0.468879 0.471360 0.477128 0.484094 0.490870 0.503192 0.514440 0.522666 0.524332 0.544450 0.554549 0.563270 0.581291 0.588847 0.601448 0.610737 0.614466 0.625237 0.629191 0.638237 0.650110 0.670792 0.685156 0.697236 0.698174 0.720624 0.739866 0.745993 0.766125 0.777746 0.793912 0.829918 0.841890 0.860376 0.884620 0.890390 0.891701 0.897102 0.903041 0.904717 0.913984 0.929355 0.943341 0.947760 0.957397 0.959199 0.989111 0.991063 1.000382 1.011676 1.023174 1.028951 1.037994 1.049965 1.058950 1.072390 1.076358 1.082786 1.097561 1.108518 1.127126 1.129261 1.140717 1.154284 1.190569 1.193205 1.215089 1.218413 1.223601 1.255662 1.281550 1.288706 1.325213 1.334043 1.351045 1.354965 1.383191 1.438301 1.464760 1.488954 1.556271 1.841703 1.935268 22.266412 22.348305 22.481773 22.519122 22.526842 22.545078 22.556177 22.571125 22.578967 22.595732 22.606746 22.635736 22.651576 22.668853 22.682541 22.686266 22.697657 22.718077 22.757975 22.790300 31.475363 31.533271 41.590398 52.989348 37.167934 29.117277 22.048147 22.050074 15.957555 15.958428 15.957757 15.955503 15.947403 15.952288 15.953647 15.952023 15.954748 15.954045 15.953877 15.954392 15.954354 15.954386 15.954396 15.958650 15.956345 15.957709 15.957706 15.956690 3.671876 2.317681 2.153735 1.744521 1.650306 1.546033 1.598632 1.705003 1.579424 1.628474 1.624879 1.691345 1.416545 1.580139 1.590426 1.547134 1.610815 1.516527 1.554848 1.414683 1.363106 1.318022 1.854277 1.647550 1.449463 1.383004 1.442584 1.132633 1.264704 1.160867 1.293757 1.321963 1.269597 1.203098 1.913517 1.361086 1.361722 1.442928 1.152956 1.442333 1.343442 1.118217 2.006344 1.469925 1.265512 1.447959 1.312360 1.402436 1.515995 1.893852 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0.78660 0.90987 0.92247 0.22641 0.07994 0.15466 1.17439 0.81399 0.75286 0.56097 0.77185 0.89398 0.94489 0.21959 0.03247 0.19282 1.17440 0.81400 0.75351 0.57765 0.91411 0.78584 0.90248 0.11087 0.19698 0.16068 1.17431 0.81409 0.75514 0.39060 0.86494 0.84681 0.91430 -0.08517 0.10971 -0.20621 1.17434 0.81412 0.74865 0.55310 0.80524 0.90518 0.92322 0.24267 0.09644 0.13476 1.17435 0.81412 0.74957 0.55160 0.79676 0.91998 0.91429 0.22618 0.11318 0.10552 1.17454 0.81398 0.78167 0.33312 0.82188 0.69447 0.96579 0.16380 0.02494 -0.09445 1.17429 0.81434 0.73338 0.69289 0.93626 0.93496 0.80480 0.21820 0.21902 0.09977 1.17431 0.81432 0.73464 0.68123 0.90776 0.86998 0.89347 0.19716 0.16407 0.17866 1.17459 0.81362 0.78625 0.33898 0.94730 0.79409 0.78983 0.14518 0.22139 0.25689 0.51428 0.27966 0.51282 0.26585 0.51267 0.24772 0.51138 0.25722 0.51187 0.26444 0.51236 0.25365 0.51663 0.27618 0.51038 0.31585 0.51417 0.23082 0.51250 0.22040 0.51696 0.24910 0.51029 0.21201 0.51273 0.22761 0.50987 0.23345 0.50956 0.23484 0.51529 0.24432 0.50820 0.30862 0.51325 0.26739 0.50878 0.30611 0.51391 0.26247 0.51323 0.26401 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 F O N N C C C C 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 -0.205644 -0.316320 -0.076344 -0.018259 0.109374 -0.462374 0.237874 0.222096 -0.373250 0.407141 -0.431785 -0.362107 -0.364183 -0.527739 -0.374212 -0.357813 -0.390523 0.421501 -0.397702 -0.365545 0.320256 -0.627923 -0.615584 -0.268120 0.206064 0.221333 0.239604 0.231407 0.223686 0.233990 0.207187 0.173779 0.255013 0.267102 0.233937 0.277700 0.259668 0.256686 0.255603 0.240385 0.183189 0.219359 0.185109 0.223622 0.222763 0.00000 -1.09751638e+00 -9.79828731e-01 1.17343249e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7896 -2.4905 0.2983 3.7514 -183.3367 -149.1322 -128.5479 13.9826 8.1732 -3.4334 -29.6644 4.5401 25.1244 13.9826 8.1732 -3.4334 -285.8686 -48.8073 3.1873 17.7292 31.5639 54.5077 25.3813 28.1136 21.5677 -21.5541 -11147.2418 -4760.5368 -1037.1042 459.1139 376.4035 22.0630 26.5594 116.8592 -29.5560 -2214.5759 -1560.0930 -822.3453 -114.4677 65.3063 -84.1045 0 -1057.8797974 3.623E-9 3.114E-5 -22.0547772,3.3754213,18.6793559,10.3957418,6.0765448,-2.5526374 C01 [X(C20H21F1N2O1)] -1.0975164 -0.9798287 0.1173432 @ -0.000029995 0.000081115 -0.000002260 -0.000049173 0.000035418 0.000036349 0.000026307 -0.000007832 0.000007027 -0.000129024 0.000018024 0.000019760 -0.000042413 -0.000009206 -0.000078712 0.000047329 0.000092994 0.000012892 0.000059568 0.000002086 0.000015482 -0.000055020 0.000003308 0.000021510 0.000002152 -0.000015878 -0.000019564 0.000011130 -0.000022202 0.000021457 0.000020125 -0.000005815 -0.000028807 -0.000043840 -0.000032218 0.000008523 -0.000027849 0.000021049 0.000000088 0.000029267 0.000009518 -0.000024502 -0.000031174 -0.000056025 0.000004317 0.000038058 -0.000014389 -0.000021180 0.000041246 -0.000021477 0.000017694 -0.000028301 -0.000000288 0.000001559 -0.000000863 0.000041271 0.000008132 0.000010012 -0.000008991 0.000021836 0.000025708 -0.000109879 -0.000028735 0.000072318 -0.000025182 -0.000041526 0.000028739 -0.000014006 0.000018278 0.000139871 -0.000001067 -0.000025353 -0.000003523 -0.000052026 0.000015085 -0.000004695 -0.000026829 -0.000007809 0.000007513 -0.000000316 0.000011701 -0.000019921 -0.000007648 0.000009355 -0.000002981 0.000020473 -0.000008092 -0.000000019 0.000004346 -0.000008874 0.000003779 -0.000005344 0.000004691 -0.000009698 0.000016945 -0.000005094 -0.000010953 -0.000005944 0.000002871 -0.000006311 0.000001918 0.000003044 0.000010904 0.000031731 0.000009140 0.000002477 0.000008130 0.000015578 -0.000011537 0.000007461 -0.000004349 -0.000005219 0.000000868 0.000001917 -0.000008181 0.000002492 -0.000004046 -0.000023520 0.000010712 0.000020751 -0.000009997 0.000018427 -0.000006796 -0.000006568 0.000004913 0.000022010 -0.000005395 0.000016458 0.000000515 -0.000014038 -0.000006732 -0.000007855 0.000003706 -0.000000360 -0.000008008 303.2252031999998 AuxInfo=1/0/N:22,23,9,17,15,16,19,20,13,6,12,14,24,11,18,8,10,21,7,5,1,4,3,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.2,15.3,16.3,17.3,18.3,19.3,22.1/rA:45FONN1CCC3C3CC3CCC3C3C3C3C3C3C3C3C3CCC2HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s7;s6;s5;s2s8;s3s9;s7;s8;s10;s10;s13;s14s17;s15;s16;s1s19s20;s3;s3;s4s18;s6;s6;s9;s9;s11;s11;s12;s12;s13;s14;s15;s16;s17;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000146570 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H21FN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.2252031999998 0 1 AuxInfo=1/0/N:22,23,9,17,15,16,19,20,13,6,12,14,24,11,18,8,10,21,7,5,1,4,3,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.2,15.3,16.3,17.3,18.3,19.3,22.1/rA:45FONN1CCC3C3CC3CCC3C3C3C3C3C3C3C3C3CCC2HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s7;s6;s5;s2s8;s3s9;s7;s8;s10;s10;s13;s14s17;s15;s16;s1s19s20;s3;s3;s4s18;s6;s6;s9;s9;s11;s11;s12;s12;s13;s14;s15;s16;s17;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21096.inp" -scrdir="/scratch/" chk=000146570-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 000146570 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 19 16 14 14 12 12 12 12 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 18.9984033 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000056 0.097784 0.025625 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.530312e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1931.6555452233 282 660 282 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2252031999998 AuxInfo=1/0/N:22,23,9,17,15,16,19,20,13,6,12,14,24,11,18,8,10,21,7,5,1,4,3,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.2,15.3,16.3,17.3,18.3,19.3,22.1/rA:45FONN1CCC3C3CC3CCC3C3C3C3C3C3C3C3C3CCC2HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s7;s6;s5;s2s8;s3s9;s7;s8;s10;s10;s13;s14s17;s15;s16;s1s19s20;s3;s3;s4s18;s6;s6;s9;s9;s11;s11;s12;s12;s13;s14;s15;s16;s17;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.390582 0.000000 8.123914 5.390146 0.000000 10.867863 7.261310 11.398627 0.000000 5.750879 1.502192 5.119179 6.966224 0.000000 6.555485 2.482973 3.873616 7.659232 1.559379 0.000000 6.471067 2.371180 6.390263 5.451428 1.533425 2.538787 0.000000 7.503601 2.372806 7.023868 4.898732 2.416579 3.364047 1.414880 0.000000 6.541600 3.024265 2.525709 9.154732 2.595639 1.542445 3.930327 4.630311 0.000000 4.216869 2.460044 5.473021 7.819264 1.534784 2.588083 2.558488 3.602327 3.111855 0.000000 7.583914 1.481273 6.415094 6.203517 2.438762 3.301516 2.388649 1.514678 4.145007 3.644216 0.000000 7.810298 4.368011 1.482041 9.944330 3.951675 2.546763 5.072569 5.705918 1.542519 4.579581 5.257172 0.000000 6.581980 3.750677 7.182677 4.916168 2.659640 3.368481 1.408201 2.451974 4.834696 3.236286 3.727993 5.836697 0.000000 8.511024 3.745890 8.282371 3.567199 3.752300 4.595771 2.453833 1.402823 5.947785 4.839891 2.641166 6.908666 2.856288 0.000000 3.701652 3.784692 5.541838 8.354870 2.566879 3.054949 3.344506 4.633128 3.499553 1.419092 4.914972 4.736671 3.506022 5.746307 0.000000 3.704385 2.759089 6.275969 8.365904 2.562417 3.793667 3.456436 4.155654 4.042840 1.416504 3.934523 5.575270 4.226096 5.345361 2.441688 0.000000 7.701788 4.739679 8.418884 3.564835 3.905420 4.592841 2.430142 2.813949 6.106916 4.565148 4.310234 7.016534 1.410954 2.471081 4.870354 5.395207 0.000000 8.595942 4.741687 8.911386 2.636133 4.332532 5.098154 2.815353 2.430838 6.581802 5.227983 3.892568 7.488873 2.459733 1.424890 5.838127 5.873383 1.424142 0.000000 2.420309 4.909824 6.392714 9.324469 3.869954 4.422967 4.594149 5.838197 4.629097 2.464241 6.091469 5.823866 4.621249 6.894681 1.411400 2.831503 5.887472 6.910264 0.000000 2.422351 4.162361 7.040963 9.337331 3.866322 4.965416 4.677898 5.464531 5.053438 2.461346 5.324524 6.527660 5.195342 6.562910 2.828643 1.411809 6.334689 6.942639 2.464155 0.000000 1.410005 5.024746 7.070424 9.752084 4.340965 5.185398 5.109216 6.152855 5.269293 2.806864 6.226124 6.607673 5.327498 7.217326 2.416159 2.417790 6.518841 7.373223 1.404828 1.404347 0.000000 8.480618 5.383281 1.477061 11.902225 5.511550 4.515550 6.868703 7.287171 3.059931 5.876912 6.393134 2.472830 7.867414 8.583877 6.221308 6.404220 9.086162 9.407790 7.024240 7.184520 7.447452 0.000000 9.338481 6.718542 1.477187 12.248027 6.362549 4.970253 7.503918 8.142338 3.828536 6.783238 7.623944 2.449975 8.171194 9.314703 6.705928 7.680782 9.341079 9.862924 7.538422 8.421878 8.335426 2.444055 0.000000 9.813692 6.105932 10.261183 1.196212 5.770881 6.489903 4.255231 3.750819 7.982369 6.638789 5.116361 8.817628 3.771317 2.480169 7.201933 7.221870 2.477422 1.439923 8.211575 8.231889 8.653582 10.762381 11.152230 0.000000 6.503764 3.442873 4.152184 7.645272 2.191394 1.108911 2.798117 3.886101 2.191035 2.877925 4.173765 2.836975 3.149165 4.954863 2.834280 4.253245 4.389418 5.155293 4.181187 5.255621 5.193244 5.082246 5.054041 6.501320 0.000000 7.607541 2.686695 4.169065 7.247178 2.164882 1.108840 2.677561 3.116403 2.184557 3.512329 3.033252 2.733159 3.556077 4.209199 4.095382 4.625776 4.539654 4.811893 5.486648 5.895812 6.220254 4.728673 5.111332 6.122008 1.772687 0.000000 6.749037 2.581971 2.875614 9.319108 2.743818 2.157922 4.138597 4.558768 1.105216 3.313503 3.730901 2.195834 5.267072 5.917285 4.047395 3.911455 6.480575 6.758328 5.106569 4.995627 5.480188 2.843161 4.272881 8.151441 3.084374 2.559134 0.000000 5.671923 3.518061 2.685830 9.706892 2.912915 2.191342 4.331222 5.224813 1.105606 2.849313 4.823686 2.163702 5.094531 6.564954 2.935984 3.707014 6.459224 7.093444 3.842735 4.461682 4.491352 3.296133 4.012105 8.519365 2.515724 3.103318 1.781773 0.000000 8.481562 2.133927 6.147837 6.516092 3.052042 3.423469 3.080964 2.188087 4.146862 4.421676 1.110186 4.986422 4.363157 3.080188 5.614274 4.841256 4.874387 4.361523 6.869998 6.247970 7.103574 6.066975 7.244793 5.487110 4.343024 2.837893 3.685831 5.013651 0.000000 7.799324 2.098729 7.230456 6.417919 3.281462 4.311745 3.212697 2.204910 5.007445 4.209637 1.105058 6.180013 4.479771 3.002436 5.569433 4.137731 4.923684 4.331627 6.604011 5.439696 6.515656 7.041547 8.493483 5.412293 5.202395 4.115463 4.440477 5.603422 1.798664 0.000000 7.888829 4.948935 2.096630 9.839271 4.219946 2.711435 5.158117 5.957978 2.170711 4.789441 5.780167 1.108799 5.667299 7.068359 4.662855 5.955032 6.821545 7.447037 5.740483 6.838763 6.718683 3.400194 2.573050 8.736776 2.547585 2.934819 3.095647 2.552692 5.563483 6.780727 0.000000 8.701880 4.418897 2.165622 9.668126 4.221466 2.823451 5.161010 5.549467 2.186536 5.149981 5.029993 1.124857 6.002000 6.655916 5.498923 6.125250 7.038626 7.328321 6.692924 7.218734 7.437472 2.762661 2.808497 8.585721 3.261895 2.549694 2.508422 3.091539 4.535285 5.959546 1.791394 0.000000 6.029535 4.292119 7.041161 5.731589 2.955629 3.465241 2.183923 3.449003 4.816647 3.133137 4.571098 5.772158 1.094673 3.950825 2.942767 4.244548 2.174586 3.450467 3.949103 5.005208 4.850363 7.866165 7.979115 4.649845 2.953378 3.890340 5.419347 4.877252 5.204008 5.349579 5.456851 6.112386 0.000000 9.380448 4.294630 8.924867 3.543897 4.600998 5.412450 3.453979 2.186075 6.667005 5.726399 2.954055 7.580356 3.950937 1.094728 6.734872 6.090100 3.460051 2.185887 7.871625 7.324145 8.097832 9.097654 9.948966 2.703499 5.879546 4.907854 6.503043 7.358265 3.201272 3.030076 7.828003 7.209080 5.045427 0.000000 4.576539 4.192636 5.251574 8.236660 2.783170 2.784553 3.393466 4.769406 3.373492 2.188746 5.199183 4.344305 3.329923 5.808351 1.095413 3.440925 4.683167 5.765700 2.159955 3.923784 3.404164 6.154177 6.249357 7.100473 2.188746 3.768681 4.165771 2.912820 5.754355 6.007958 4.036830 5.104931 2.598928 6.841537 0.000000 4.596447 2.333595 6.542861 8.231509 2.742416 4.065336 3.555393 3.874021 4.298690 2.163724 3.366943 5.832204 4.556543 5.050130 3.425991 1.092575 5.589111 5.801170 3.923887 2.179222 3.415831 6.464478 7.984905 7.110246 4.738734 4.705508 3.904090 4.179178 4.292040 3.336167 6.360157 6.221748 4.817003 5.633773 4.338025 0.000000 8.059133 5.775163 9.155054 3.528831 4.825555 5.414585 3.427685 3.908090 6.922978 5.319444 5.403446 7.760482 2.180178 3.455665 5.388743 6.171538 1.094299 2.178473 6.272925 6.965442 6.981267 9.927559 10.000523 2.688858 5.032811 5.407838 7.395455 7.198922 5.952282 6.002651 7.439868 7.830412 2.511174 4.353904 5.106384 6.472444 0.000000 2.644734 5.905546 6.771598 9.906611 4.758474 5.100683 5.395433 6.713051 5.273141 3.463432 7.064558 6.282487 5.215340 7.706685 2.193386 3.925016 6.430184 7.578293 1.093730 3.446627 2.170674 7.545613 7.774869 8.828132 4.660895 6.161902 5.884782 4.419682 7.801198 7.633228 6.039004 7.218277 4.374768 8.724463 2.508451 5.017425 6.663169 0.000000 2.647265 4.791043 7.823135 9.927166 4.753893 5.915007 5.520660 6.134850 5.920363 3.460300 5.874655 7.401648 6.091850 7.178838 3.922335 2.193130 7.138322 7.629707 3.446473 1.093915 2.169774 7.808494 9.235012 8.860721 6.290507 6.795200 5.716364 5.347090 6.820129 5.796734 7.797085 8.061983 5.980898 7.840806 5.017312 2.538796 7.779143 4.335060 0.000000 7.693202 4.656383 2.129552 11.519269 4.924090 4.200554 6.359583 6.753041 2.725151 5.166323 5.772838 2.745566 7.439362 8.099422 5.650241 5.516976 8.684688 8.978460 6.398367 6.276001 6.660518 1.102518 3.399514 10.360757 4.900706 4.540958 2.228785 2.859223 5.579465 6.321504 3.755661 3.131945 7.474473 8.607377 5.763962 5.515554 9.567399 7.024252 6.829223 0.000000 9.350413 5.496916 2.176300 11.789451 5.797752 4.776596 7.036952 7.263786 3.505588 6.406550 6.288519 2.795799 8.101749 8.485776 6.897746 6.944758 9.219119 9.393460 7.825305 7.863801 8.243963 1.121292 2.806622 10.688768 5.436616 4.732483 3.145307 4.025672 5.782818 6.917107 3.767492 2.613697 8.229105 8.889459 6.801736 6.868158 10.101777 8.406848 8.471689 1.800866 0.000000 8.899080 6.374661 2.116741 12.992605 6.500232 5.536954 7.898889 8.352688 4.038524 6.715665 7.435091 3.417458 8.872549 9.665136 6.965341 7.154511 10.122843 10.482400 7.619310 7.790164 7.989827 1.104574 2.642101 11.847173 6.035312 5.810072 3.845479 4.075750 7.131244 8.034221 4.205327 3.772379 8.809210 10.180524 6.921921 7.245804 10.944099 8.065749 8.349936 1.782260 1.800851 0.000000 10.231535 6.958872 2.181674 12.215884 6.722647 5.285482 7.756212 8.240500 4.283867 7.356599 7.684036 2.801245 8.466413 9.334992 7.410649 8.274226 9.537231 9.935592 8.361506 9.139513 9.155504 2.791610 1.120918 11.162364 5.444724 5.189409 4.615472 4.709667 7.152832 8.555955 2.990812 2.697725 8.387271 9.880726 6.928698 8.473229 10.223140 8.658868 9.948028 3.825167 2.691916 3.073780 0.000000 9.256933 7.014867 2.122239 12.081055 6.428115 4.973886 7.461074 8.230942 4.046423 6.801629 7.910339 2.674653 7.946984 9.348178 6.523536 7.829956 9.097896 9.741433 7.334829 8.524929 8.279775 3.398226 1.104928 11.003256 4.812491 5.164042 4.727798 4.137319 7.591125 8.852231 2.313942 3.156654 7.644029 10.060293 5.918530 8.254631 9.655690 7.441769 9.413492 4.228674 3.822164 3.641555 1.800247 0.000000 9.669265 7.506564 2.121604 13.299198 7.209105 5.897817 8.435289 9.087924 4.627694 7.485299 8.493140 3.403392 9.124113 10.302602 7.366979 8.272615 10.336557 10.877657 8.055234 8.894809 8.775767 2.671417 1.104859 12.189803 6.000442 6.118621 4.970299 4.644183 8.140400 9.305063 3.582222 3.819466 8.890836 10.931725 6.980610 8.585640 10.996344 8.242579 9.644177 3.648190 3.144618 2.389170 1.798995 1.787594 0.000000 C20H21FN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2252031999998 AuxInfo=1/0/N:22,23,9,17,15,16,19,20,13,6,12,14,24,11,18,8,10,21,7,5,1,4,3,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.2,15.3,16.3,17.3,18.3,19.3,22.1/rA:45FONN1CCC3C3CC3CCC3C3C3C3C3C3C3C3C3CCC2HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s7;s6;s5;s2s8;s3s9;s7;s8;s10;s10;s13;s14s17;s15;s16;s1s19s20;s3;s3;s4s18;s6;s6;s9;s9;s11;s11;s12;s12;s13;s14;s15;s16;s17;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2438889 0.1428333 0.1030941 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= 17391 NPrTT= 88977 LenC2= 14697 LenP2D= 45750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.36D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 261 262 263 264 266 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1057.55892579798 -1057.67306783914 -0.114142041155 -1057.76120149483 -0.088133655690 -1057.05031955076 0.710881944069 -1057.79840530678 -0.748085756018 -1057.87798776575 -0.079582458973 -1057.87924855431 -0.001260788558 -1057.87961074902 -0.000362194708 -1057.87964861612 -0.000037867109 -1057.87966902630 -0.000020410175 -1057.87966123349 0.000007792810 -1057.87966178187 -0.000000548383 -1057.87966151057 0.000000271300 -1057.87966189027 -0.000000379694 -1057.87966192817 -0.000000037904 -1057.87966192870 -0.000000000525 -1057.87966192881 -0.000000000115 -1057.87966192883 -0.000000000018 -1057.87966193 18 1.052499923965e+03 -6.327732859619e+03 2.285697728501e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738172. IVT= 261064 IEndB= 261064 NGot= 939524096 MDV= 143118377 LenX= 143118377 LenY= 143038412 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490412. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 4.51D+02 1.24D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 2.72D+02 4.61D+00. 135 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 1.53D+00 1.13D-01. 135 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 1.36D-03 2.92D-03. 88 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 2.43D-07 7.65D-05. 10 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 2.28D-11 5.24D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 4.33D-15 6.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 641 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.789 -36.226 217.536 -4.114 -10.603 198.720 450.193 -87.033 372.927 -4.129 -37.412 412.999 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5362.200S 2017-07-20T21:21:38.000+02:00 -24.27588 -18.78071 -14.02454 -13.98794 -9.99553 -9.98819 -9.96995 -9.96746 -9.95695 -9.94573 -9.94522 -9.94493 -9.94299 -9.93893 -9.93121 -9.92765 -9.92608 -9.92396 -9.92027 -9.91941 -9.91260 -9.90944 -9.90724 -9.89152 -1.10391 -0.95717 -0.84674 -0.83374 -0.81567 -0.80087 -0.75162 -0.73315 -0.71520 -0.69917 -0.69720 -0.66444 -0.63425 -0.63255 -0.61635 -0.58194 -0.57748 -0.56965 -0.55777 -0.52649 -0.51456 -0.50369 -0.48854 -0.47006 -0.45917 -0.44742 -0.44383 -0.42742 -0.42473 -0.42177 -0.41878 -0.40897 -0.40459 -0.39927 -0.39411 -0.39323 -0.38749 -0.38310 -0.37034 -0.36762 -0.35563 -0.34494 -0.34382 -0.33912 -0.33778 -0.32804 -0.32286 -0.32058 -0.31823 -0.31020 -0.30898 -0.30564 -0.30301 -0.29935 -0.29372 -0.28161 -0.25793 -0.24726 -0.24558 -0.22771 -0.22070 -0.15917 -0.09323 -0.07002 -0.05693 -0.04783 -0.02249 0.01556 0.02774 0.04249 0.06551 0.06907 0.07140 0.07476 0.08031 0.08599 0.08891 0.09753 0.10620 0.10730 0.11079 0.11795 0.12063 0.12463 0.13071 0.13962 0.14210 0.14557 0.15023 0.15458 0.15918 0.16217 0.16826 0.17302 0.17566 0.17991 0.18100 0.18806 0.19014 0.19638 0.19693 0.20696 0.21828 0.22101 0.22342 0.22822 0.23450 0.24101 0.24479 0.24584 0.25210 0.25598 0.26028 0.26903 0.27427 0.28285 0.28590 0.28760 0.29311 0.29438 0.30548 0.30751 0.31710 0.31761 0.32855 0.33489 0.33784 0.34261 0.34465 0.34801 0.35288 0.35846 0.36045 0.36491 0.36994 0.37353 0.37664 0.38386 0.38719 0.38863 0.39540 0.40558 0.40968 0.41256 0.41606 0.42273 0.43157 0.43241 0.44191 0.44979 0.45290 0.46892 0.47139 0.47718 0.48410 0.49092 0.50322 0.51446 0.52267 0.52441 0.54444 0.55455 0.56331 0.58130 0.58885 0.60148 0.61075 0.61447 0.62522 0.62920 0.63827 0.65008 0.67081 0.68513 0.69725 0.69823 0.72060 0.73989 0.74599 0.76612 0.77775 0.79392 0.82994 0.84191 0.86037 0.88462 0.89039 0.89171 0.89711 0.90305 0.90472 0.91399 0.92936 0.94334 0.94777 0.95740 0.95922 0.98917 0.99112 1.00040 1.01167 1.02317 1.02895 1.03801 1.04997 1.05897 1.07241 1.07637 1.08283 1.09757 1.10854 1.12718 1.12928 1.14076 1.15431 1.19060 1.19322 1.21512 1.21843 1.22361 1.25570 1.28160 1.28872 1.32523 1.33405 1.35106 1.35503 1.38328 1.43831 1.46477 1.48896 1.55627 1.84171 1.93527 22.26643 22.34832 22.48179 22.51912 22.52686 22.54509 22.55619 22.57113 22.57898 22.59574 22.60676 22.63574 22.65159 22.66887 22.68256 22.68627 22.69766 22.71809 22.75799 22.79032 31.47537 31.53327 41.59043 52.98936 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 F O N N C C C C 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 -0.205646 -0.316589 -0.076349 -0.018275 0.109477 -0.462042 0.238204 0.221896 -0.373371 0.407524 -0.431591 -0.362137 -0.364306 -0.527718 -0.374282 -0.357875 -0.390542 0.421537 -0.397689 -0.365605 0.320207 -0.627807 -0.615585 -0.268108 0.206000 0.221259 0.239595 0.231368 0.223700 0.233948 0.207204 0.173769 0.255034 0.267100 0.233930 0.277523 0.259661 0.256677 0.255597 0.240341 0.183135 0.219345 0.185101 0.223612 0.222773 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 21 22 23 24 F O N N C C C C C C C C C C C C C C C C C C C C -0.205646 -0.316589 -0.076349 -0.018275 0.109477 -0.034783 0.238204 0.221896 0.097592 0.407524 0.026057 0.018836 -0.109272 -0.260618 -0.140353 -0.080352 -0.130881 0.421537 -0.141012 -0.110008 0.320207 0.015014 0.015902 -0.268108 0.00000 -1.18150875e+00 -8.78671945e-01 1.03217387e-01 2.79789298e+02 -3.62257184e+01 2.17535861e+02 -4.11351435e+00 -1.06034754e+01 1.98719504e+02 -7.4178 -5.2782 -0.0001 0.0001 0.0004 3.2769 18.1371 22.6516 27.5741 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4790 22.3899 27.5623 34.5484 44.3713 59.7925 89.6170 100.8520 117.6431 132.9581 138.5311 167.5652 184.1585 190.9081 201.5194 235.7006 249.6373 273.2408 289.8054 308.9401 324.9243 339.8710 360.5741 386.8188 406.7130 412.3805 414.6901 429.7153 454.6001 460.3371 503.7006 518.7170 532.6344 549.9194 582.6463 606.6462 627.1558 640.3543 697.6926 717.9262 727.9847 742.3982 752.8109 790.7904 815.0230 817.4866 822.7476 839.2511 850.6670 895.9146 903.8672 905.8272 927.6869 951.7955 970.2592 972.4526 976.6512 1004.3306 1007.1412 1018.6983 1034.3106 1041.8779 1061.1331 1075.4467 1087.5766 1093.4699 1105.8707 1114.8710 1132.8022 1145.1153 1153.5920 1156.4163 1161.7494 1194.4220 1199.3801 1208.1499 1239.1455 1255.4931 1256.7875 1268.7270 1275.3747 1289.7671 1297.8690 1304.9709 1309.8238 1343.2578 1362.3649 1372.2936 1373.9176 1401.5386 1419.1611 1432.5666 1441.8135 1459.6247 1460.2308 1463.1425 1472.3453 1474.4335 1478.0815 1479.4759 1483.5270 1488.8087 1491.7660 1579.3207 1599.8517 1611.5250 1622.8166 2178.5217 2806.6163 2838.9428 2855.5917 2957.4328 2971.7339 2992.6687 3005.8867 3016.3887 3019.3544 3031.5445 3037.7508 3072.5768 3075.8273 3090.4365 3138.9131 3145.9438 3153.0083 3164.9066 3169.1656 3173.7328 3185.5070 2.8181 5.3018 4.9238 4.3121 4.5752 4.1929 5.3632 3.6432 2.1818 5.2448 4.5114 6.3648 3.0834 3.3033 4.2917 1.1522 1.1576 4.4859 5.6805 4.0925 3.2647 2.4603 4.2306 5.3086 4.7933 2.9974 3.0639 2.9077 4.6045 3.5713 3.3053 4.6724 6.8629 4.4920 6.1917 3.9589 6.9299 4.3615 6.0576 4.3773 4.5647 2.8992 1.6185 3.4189 3.3436 1.6089 1.6644 1.5501 1.4716 2.1178 2.0818 1.9212 3.9863 1.4636 1.4068 6.9503 1.3764 2.9037 2.3717 2.2041 1.5365 3.4570 3.6419 1.9344 1.8284 1.4188 1.6303 2.0099 1.4178 1.1519 1.4732 1.4674 1.6822 1.9497 2.0343 2.1476 3.1583 1.8476 2.3188 1.7988 1.4419 1.2683 1.1590 1.4016 1.4828 1.4740 6.5720 7.0495 1.4332 3.8052 1.1435 4.4339 1.1596 1.0643 1.0820 1.0667 1.6833 1.0639 1.4567 1.0516 1.0830 1.0713 2.6095 7.5828 7.8211 6.5562 6.9940 12.6315 1.0701 1.0577 1.0576 1.0656 1.0593 1.0849 1.0604 1.0717 1.0993 1.0716 1.0975 1.1035 1.1010 1.1000 1.0887 1.0886 1.0933 1.0890 1.0971 1.0957 1.0963 0.0005 0.0016 0.0022 0.0030 0.0053 0.0088 0.0254 0.0218 0.0178 0.0546 0.0510 0.1053 0.0616 0.0709 0.1027 0.0377 0.0425 0.1973 0.2811 0.2301 0.2031 0.1674 0.3241 0.4680 0.4672 0.3003 0.3104 0.3163 0.5606 0.4459 0.4941 0.7407 1.1471 0.8004 1.2384 0.8584 1.6059 1.0537 1.7373 1.3293 1.4253 0.9415 0.5404 1.2597 1.3086 0.6335 0.6638 0.6433 0.6274 1.0016 1.0021 0.9288 2.0213 0.7812 0.7803 3.8725 0.7735 1.7257 1.4174 1.3476 0.9685 2.2110 2.4161 1.3182 1.2742 0.9995 1.1747 1.4719 1.0719 0.8900 1.1551 1.1562 1.3377 1.6389 1.7241 1.8469 2.8572 1.7158 2.1579 1.7060 1.3818 1.2431 1.1502 1.4063 1.4988 1.5670 7.1868 7.8217 1.5939 4.4039 1.3569 5.3612 1.4203 1.3360 1.3593 1.3455 2.1500 1.3627 1.8750 1.3562 1.4043 1.3991 3.4215 11.1435 11.7944 10.0317 10.8521 35.3206 4.9666 5.0225 5.0810 5.4915 5.5119 5.7249 5.6451 5.7451 5.9046 5.8026 5.9669 6.1381 6.1373 6.1901 6.3198 6.3476 6.4040 6.4271 6.4919 6.5024 6.5544 0.4607 0.0726 0.4692 0.1187 0.3689 1.1439 3.7019 1.2993 0.1356 2.1789 3.0713 1.7445 0.7700 4.1625 1.8378 0.4969 0.4118 3.1349 1.5890 3.8631 6.5040 3.3548 0.9245 1.7301 0.2866 0.1255 0.1746 5.9823 2.4723 0.7214 12.6848 3.8814 5.9289 13.7787 5.4695 15.1838 2.0421 15.7021 2.8888 1.3938 2.4112 1.8118 3.4227 6.6767 10.6327 49.5365 18.8313 39.9419 33.4952 9.4468 9.5924 12.6816 5.5835 0.8729 1.0804 82.3392 1.0671 6.2110 17.6291 7.3710 12.4160 20.6323 24.9041 4.8250 13.7833 9.2059 4.6359 1.9524 3.7817 3.8246 3.6598 56.5077 3.8463 6.5709 20.1772 22.7317 18.5360 2.8087 3.9098 6.2012 5.0953 4.8167 4.7405 23.0500 12.1233 3.8612 0.6709 1.0410 20.7715 2.0215 2.2442 10.8440 3.6847 6.7291 5.0049 21.4803 14.2411 6.4971 8.8342 9.9752 10.0941 24.7424 106.3492 1.5753 5.6272 18.2983 17.7267 47.7093 73.9374 70.4524 228.9129 56.4371 20.0755 24.5907 24.3617 46.6213 19.4403 43.7269 20.8880 26.4834 46.2470 40.7113 12.9397 4.0213 3.3723 1.7621 3.4748 3.7208 3.2967 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 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