Gaussian 09 GINC-KIMIK2104 CBGUSER 000105056 EM64L-G09RevD.01 4-Aug-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 257.17510319999985 0 1 AuxInfo=1/0/N:13,20,15,16,17,18,11,10,9,12,19,6,8,5,7,14,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,16.3,19.1/rA:40FOO1NCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s5;s6s10;s8;s4;s2s3s7;s12;s12;s15;s16;s1s17s18;s2;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9640.inp" -scrdir="/scratch/" chk=000105056.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 000105056 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 19 16 16 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 18.9984033 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 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 13 13 13 15 15 16 16 17 17 18 18 20 20 20 19 14 20 14 5 6 13 7 10 21 9 11 22 8 14 23 9 12 24 25 26 11 27 28 29 30 15 16 31 32 33 17 34 18 35 19 36 19 37 38 39 40 1.3394 1.3634 1.4311 1.2236 1.4765 1.4728 1.4604 1.5519 1.5344 1.0968 1.5453 1.5322 1.0959 1.5542 1.5061 1.0992 1.5506 1.522 1.1008 1.0981 1.0946 1.5311 1.0948 1.0965 1.0965 1.0947 1.3927 1.393 1.0956 1.0955 1.0947 1.3948 1.0866 1.3949 1.0836 1.395 1.086 1.3949 1.086 1.0932 1.094 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 6 4 4 4 7 7 10 4 4 4 9 9 11 5 5 5 8 8 14 7 7 7 9 9 12 6 6 6 8 8 25 5 5 5 11 11 27 6 6 6 10 10 29 8 8 15 4 4 4 31 31 32 2 2 3 12 12 17 12 12 18 15 15 19 16 16 19 1 1 17 2 2 2 38 38 39 2 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 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 20 20 20 20 6 13 13 7 10 21 10 21 21 9 11 22 11 22 22 8 14 23 14 23 23 9 12 24 12 24 24 8 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 15 16 16 31 32 33 32 33 33 3 7 7 17 34 34 18 35 35 19 36 36 19 37 37 17 18 18 38 39 40 39 40 40 115.4515 102.7786 112.9656 112.9472 107.7289 104.0324 112.2803 111.4505 109.389 111.8185 106.1513 104.4293 112.8246 112.5314 108.8177 111.9446 112.2987 108.791 108.4534 112.2739 108.4446 106.3404 111.331 113.2538 106.16 116.3846 104.3801 104.0888 112.6428 109.2979 107.4481 108.8861 112.4537 105.8596 104.6228 112.8658 110.6176 111.9045 109.4578 107.3736 104.5908 110.6384 112.8275 109.3701 112.0231 107.3891 119.8671 119.8508 120.2821 109.9845 109.9711 113.9965 106.6081 108.0094 107.9821 126.4107 109.5382 124.051 119.8642 120.8396 119.2961 119.8635 122.7488 117.3791 119.9986 120.0268 119.9745 119.992 120.0544 119.9531 119.9881 120.0124 119.9995 108.0718 110.2217 110.2392 108.7587 108.7229 110.7578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 14 14 14 6 6 6 13 13 13 5 5 5 13 13 13 5 5 5 6 6 6 4 4 4 10 10 10 21 21 21 4 4 4 7 7 7 21 21 21 4 4 4 11 11 11 22 22 22 4 4 4 9 9 9 22 22 22 5 5 5 14 14 14 23 23 23 5 5 8 8 23 23 7 7 7 12 12 12 24 24 24 7 7 9 9 24 24 5 5 5 27 27 27 28 28 28 8 8 16 16 8 8 15 15 12 12 34 34 12 12 35 35 15 15 36 36 16 16 37 37 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 14 14 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 7 38 39 40 7 10 21 7 10 21 9 11 22 9 11 22 31 32 33 31 32 33 8 14 23 8 14 23 8 14 23 11 27 28 11 27 28 11 27 28 8 25 26 8 25 26 8 25 26 10 29 30 10 29 30 10 29 30 9 12 24 9 12 24 9 12 24 2 3 2 3 2 3 6 25 26 6 25 26 6 25 26 15 16 15 16 15 16 6 29 30 6 29 30 6 29 30 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 1 18 1 18 1 17 1 17 0.003 179.9771 -179.6853 61.5843 -60.9883 -75.4961 42.905 163.9969 162.4775 -79.1214 41.9705 76.5524 -42.5548 -164.3547 -161.4087 79.4841 -42.3158 -63.2739 179.6128 58.1922 -179.396 63.4907 -57.93 57.0722 -67.8368 176.8966 -56.4509 178.6402 63.3735 179.3814 54.4724 -60.7942 -26.489 -148.3903 91.2848 89.3243 -32.577 -152.9019 -147.8892 90.2095 -30.1154 -60.4039 178.4206 63.9914 53.2372 -67.9383 177.6325 177.9045 56.7291 -57.7001 25.4089 -92.254 147.4127 -89.2815 153.0557 32.7223 147.7869 30.124 -90.2093 -38.9773 -172.3755 74.0234 83.9929 -49.4054 -163.0064 -158.8069 67.7949 -45.8061 63.1438 -116.8814 -61.7797 118.1952 179.7711 -0.254 40.947 162.3569 -80.6487 172.7709 -65.8192 51.1752 -73.1683 48.2416 165.236 -79.0601 100.9305 150.0109 -29.9985 35.7853 -144.2241 0.7141 119.242 -121.8154 123.2438 -118.2284 0.7142 -117.8496 0.6783 119.6208 -179.9997 0.1114 0.0098 -179.8792 -179.9909 -1.0854 -0.0003 178.9051 -0.0154 -179.9756 179.8753 -0.0849 -0.0036 179.7556 -178.9669 0.7923 179.9724 0.0115 -0.0674 179.9717 -179.9629 -0.002 0.2776 -179.7614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11765 LenP2D= 38442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.19D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00301 0.00454 0.00795 0.00881 0.00913 0.01166 0.01508 0.01875 0.02138 0.02156 0.02156 0.02157 0.02160 0.02165 0.02171 0.02178 0.02185 0.02393 0.02841 0.03071 0.03567 0.03868 0.04110 0.04170 0.04520 0.04757 0.04871 0.05239 0.05311 0.05516 0.05597 0.05860 0.05941 0.06169 0.06280 0.06880 0.06950 0.07010 0.07017 0.07646 0.07899 0.08339 0.08846 0.09016 0.10075 0.10161 0.10705 0.11660 0.12353 0.14997 0.15703 0.15910 0.15980 0.15996 0.16000 0.16003 0.16015 0.16031 0.16088 0.16196 0.16510 0.18368 0.19160 0.21048 0.22022 0.23732 0.24443 0.24635 0.25002 0.25264 0.25801 0.26036 0.26370 0.26613 0.27080 0.28518 0.29251 0.29453 0.31251 0.31597 0.31815 0.33672 0.33803 0.33925 0.34037 0.34055 0.34085 0.34120 0.34175 0.34181 0.34218 0.34279 0.34297 0.34336 0.34354 0.34425 0.34672 0.35251 0.35273 0.35289 0.35513 0.36694 0.37440 0.40421 0.42304 0.42856 0.46432 0.46526 0.46760 0.48692 0.50035 0.53595 0.91532 RFO step: Lambda=-2.26773343D-07. 1 2 3 0.00124548 0.00000247 0.00000000 0.00000240 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.67038 2.62511 2.80282 2.37137 2.82672 2.83419 2.79818 2.95710 2.97026 2.08333 2.92955 2.97266 2.08666 2.95678 2.88951 2.09479 2.92956 2.89649 2.09985 2.09340 2.08585 2.95920 2.08810 2.08684 2.08705 2.08759 2.68461 2.67794 2.08657 2.08729 2.11005 2.66711 2.07334 2.67000 2.06592 2.65467 2.06718 2.65245 2.06751 2.07690 2.08408 2.08378 2.01447 1.76877 1.98910 1.99751 1.86267 1.83941 1.92816 1.95920 1.89644 1.97437 1.87695 1.83050 1.91684 1.96126 1.91085 1.96378 1.91987 1.86142 1.87741 2.05435 1.90613 1.83611 1.93364 1.98501 1.81561 2.01720 1.85685 1.83583 1.93713 1.91890 1.87639 1.91415 1.92287 1.89360 1.81340 1.95850 1.91844 1.96556 1.94076 1.86822 1.81037 1.92883 1.95148 1.93644 1.96580 1.87197 2.07800 2.14428 2.06047 1.90191 1.90327 2.00351 1.88232 1.88577 1.88356 2.13839 1.99819 2.14660 2.12457 2.08856 2.07005 2.11871 2.09189 2.07250 2.05899 2.12674 2.09744 2.06548 2.12359 2.09411 2.07178 2.07331 2.13809 1.82814 1.91929 1.92481 1.94288 1.94073 1.90703 0.02066 -3.11723 -3.10866 1.08520 -1.01905 -1.32869 0.75747 2.89582 2.79999 -1.39704 0.74130 1.31662 -0.77434 -2.88847 -2.81781 1.37442 -0.73972 -1.10081 3.13179 1.01641 -3.12559 1.10701 -1.00837 1.10185 -1.14445 -3.10695 -0.90499 3.13189 1.16939 -3.10192 0.93496 -1.02754 -0.44692 -2.57517 1.63123 1.57403 -0.55422 -2.63101 -2.55529 1.59965 -0.47714 -1.07535 3.08690 1.02869 0.93037 -1.19056 3.03441 3.12591 1.00498 -1.05324 0.49198 -1.58447 2.61481 -1.54178 2.66495 0.58105 2.57492 0.49847 -1.58543 -0.81384 -3.12069 1.17497 1.32214 -0.98471 -2.97224 -2.87052 1.10581 -0.88172 2.03353 -1.10434 -0.13200 3.01331 -2.25888 0.88643 0.80300 2.92671 -1.27330 3.09327 -1.06621 1.01697 -1.15965 0.96406 3.04724 -1.06330 2.11088 2.95423 -0.15478 0.91213 -2.19688 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0.00004 0.00011 -0.00013 0.00016 0.00009 -0.00025 0.00005 -0.00014 0.00009 -0.00003 -0.00020 -0.00003 0.00015 0.00009 0.00001 0.00002 -0.00002 -0.00006 0.00003 0.00008 -0.00003 -0.00012 0.00020 -0.00007 0.00002 -0.00005 -0.00007 0.00006 0.00002 0.00003 0.00020 -0.00036 0.00016 0.00005 0.00008 -0.00013 0.00004 0.00005 -0.00008 -0.00001 -0.00007 0.00008 -0.00001 -0.00006 0.00007 0.00001 -0.00002 0.00000 0.00003 -0.00028 0.00005 -0.00014 0.00012 0.00019 -0.00013 -0.00009 0.00459 0.00487 0.00478 0.00023 -0.00010 0.00035 0.00005 -0.00028 0.00018 -0.00021 -0.00020 -0.00018 0.00005 0.00005 0.00007 0.00027 0.00021 0.00026 -0.00006 -0.00012 -0.00007 -0.00010 -0.00002 0.00021 0.00009 0.00017 0.00039 0.00019 0.00027 0.00050 0.00038 0.00033 0.00046 0.00020 0.00015 0.00028 -0.00018 -0.00024 -0.00011 0.00043 0.00020 0.00019 0.00029 0.00007 0.00005 0.00041 0.00019 0.00017 0.00031 0.00028 0.00038 0.00027 0.00024 0.00034 0.00021 0.00018 0.00028 0.00022 0.00024 0.00041 -0.00014 -0.00012 0.00005 0.00044 0.00046 0.00063 0.00024 0.00028 0.00033 0.00037 -0.00038 -0.00034 -0.00026 -0.00001 0.00004 -0.00036 -0.00012 -0.00006 -0.00043 -0.00019 -0.00013 0.00104 0.00054 0.00106 0.00056 0.00099 0.00049 -0.00047 -0.00048 -0.00045 -0.00065 -0.00066 -0.00063 -0.00047 -0.00047 -0.00045 -0.00027 -0.00030 0.00021 0.00018 0.00031 0.00049 -0.00019 -0.00001 -0.00012 -0.00002 -0.00010 0.00001 0.00007 0.00008 -0.00010 -0.00010 0.00003 0.00000 -0.00008 -0.00010 0.00000 0.00002 -0.00001 0.00002 2.67033 2.62522 2.80284 2.37130 2.82617 2.83415 2.79805 2.95772 2.97050 2.08330 2.92947 2.97261 2.08670 2.95614 2.88936 2.09472 2.92960 2.89661 2.09981 2.09345 2.08577 2.95905 2.08811 2.08686 2.08710 2.08758 2.68450 2.67800 2.08657 2.08728 2.11005 2.66708 2.07336 2.66988 2.06591 2.65458 2.06717 2.65243 2.06750 2.07694 2.08408 2.08371 2.01427 1.76896 1.98920 1.99750 1.86264 1.83938 1.92854 1.95894 1.89618 1.97458 1.87707 1.83031 1.91681 1.96130 1.91083 1.96386 1.92000 1.86102 1.87696 2.05445 1.90654 1.83625 1.93369 1.98488 1.81569 2.01723 1.85696 1.83570 1.93729 1.91899 1.87614 1.91420 1.92273 1.89369 1.81337 1.95830 1.91841 1.96572 1.94085 1.86823 1.81038 1.92881 1.95142 1.93647 1.96587 1.87193 2.07788 2.14448 2.06040 1.90193 1.90322 2.00345 1.88238 1.88579 1.88359 2.13859 1.99783 2.14675 2.12462 2.08864 2.06992 2.11875 2.09194 2.07242 2.05898 2.12667 2.09752 2.06547 2.12353 2.09418 2.07180 2.07329 2.13809 1.82817 1.91902 1.92486 1.94275 1.94085 1.90722 0.02053 -3.11732 -3.10407 1.09007 -1.01428 -1.32846 0.75737 2.89617 2.80004 -1.39732 0.74148 1.31642 -0.77454 -2.88866 -2.81776 1.37447 -0.73965 -1.10054 3.13200 1.01667 -3.12565 1.10689 -1.00844 1.10175 -1.14447 -3.10675 -0.90490 3.13206 1.16978 -3.10173 0.93523 -1.02705 -0.44653 -2.57484 1.63169 1.57423 -0.55407 -2.63073 -2.55547 1.59941 -0.47725 -1.07493 3.08710 1.02888 0.93066 -1.19050 3.03446 3.12632 1.00516 -1.05306 0.49229 -1.58419 2.61519 -1.54151 2.66520 0.58139 2.57513 0.49865 -1.58515 -0.81362 -3.12045 1.17537 1.32200 -0.98484 -2.97220 -2.87008 1.10628 -0.88109 2.03377 -1.10406 -0.13167 3.01368 -2.25926 0.88609 0.80274 2.92669 -1.27326 3.09290 -1.06633 1.01691 -1.16008 0.96387 3.04711 -1.06225 2.11142 2.95529 -0.15422 0.91312 -2.19639 -0.02820 2.04301 -2.14140 2.09518 -2.11680 -0.01803 -2.09101 -0.01980 2.07897 -3.12383 0.01332 -0.01277 3.12438 3.11805 -0.03691 0.00824 3.13646 0.00778 -3.13973 -3.12942 0.00626 0.00101 3.14121 -3.12736 0.01284 3.13906 0.00205 0.00328 -3.13373 3.13982 -0.00636 -0.00040 3.13660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000020 0.009357 0.001246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.353993e-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 1 2 2 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 13 13 13 15 15 16 16 17 17 18 18 20 20 20 19 14 20 14 5 6 13 7 10 21 9 11 22 8 14 23 9 12 24 25 26 11 27 28 29 30 15 16 31 32 33 17 34 18 35 19 36 19 37 38 39 40 1.4131 1.3891 1.4832 1.2549 1.4958 1.4998 1.4807 1.5648 1.5718 1.1025 1.5503 1.5731 1.1042 1.5647 1.5291 1.1085 1.5503 1.5328 1.1112 1.1078 1.1038 1.5659 1.105 1.1043 1.1044 1.1047 1.4206 1.4171 1.1042 1.1045 1.1166 1.4114 1.0972 1.4129 1.0932 1.4048 1.0939 1.4036 1.0941 1.0991 1.1028 1.1027 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-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 14 5 5 6 4 4 4 7 7 10 4 4 4 9 9 11 5 5 5 8 8 14 7 7 7 9 9 12 6 6 6 8 8 25 5 5 5 11 11 27 6 6 6 10 10 29 8 8 15 4 4 4 31 31 32 2 2 3 12 12 17 12 12 18 15 15 19 16 16 19 1 1 17 2 2 2 38 38 39 2 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 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 20 20 20 20 6 13 13 7 10 21 10 21 21 9 11 22 11 22 22 8 14 23 14 23 23 9 12 24 12 24 24 8 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 15 16 16 31 32 33 32 33 33 3 7 7 17 34 34 18 35 35 19 36 36 19 37 37 17 18 18 38 39 40 39 40 40 115.4204 101.3429 113.9669 114.4489 106.7229 105.3905 110.4756 112.2541 108.6579 113.123 107.5416 104.8799 109.827 112.3721 109.4835 112.516 110.0005 106.6512 107.5677 117.7059 109.213 105.2014 110.7896 113.733 104.0268 115.577 106.3894 105.1855 110.9895 109.9449 107.509 109.6728 110.1725 108.4955 103.9002 112.2141 109.9185 112.6185 111.1973 107.0411 103.7264 110.5139 111.8115 110.95 112.6318 107.2559 119.0605 122.8581 118.056 108.9713 109.0495 114.7928 107.849 108.0467 107.9199 122.5208 114.4879 122.9909 121.7289 119.6654 118.6052 121.3933 119.8567 118.7456 117.9713 121.8535 120.1743 118.3432 121.6729 119.9839 118.7044 118.7918 122.5033 104.7444 109.9675 110.2832 111.3191 111.1957 109.2645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 20 20 14 14 14 6 6 6 13 13 13 5 5 5 13 13 13 5 5 5 6 6 6 4 4 4 10 10 10 21 21 21 4 4 4 7 7 7 21 21 21 4 4 4 11 11 11 22 22 22 4 4 4 9 9 9 22 22 22 5 5 5 14 14 14 23 23 23 5 5 8 8 23 23 7 7 7 12 12 12 24 24 24 7 7 9 9 24 24 5 5 5 27 27 27 28 28 28 8 8 16 16 8 8 15 15 12 12 34 34 12 12 35 35 15 15 36 36 16 16 37 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 14 14 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 7 38 39 40 7 10 21 7 10 21 9 11 22 9 11 22 31 32 33 31 32 33 8 14 23 8 14 23 8 14 23 11 27 28 11 27 28 11 27 28 8 25 26 8 25 26 8 25 26 10 29 30 10 29 30 10 29 30 9 12 24 9 12 24 9 12 24 2 3 2 3 2 3 6 25 26 6 25 26 6 25 26 15 16 15 16 15 16 6 29 30 6 29 30 6 29 30 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 1 18 1 18 1 17 1 1.1839 -178.6042 -178.1129 62.1775 -58.3874 -76.1281 43.4001 165.9181 160.4273 -80.0446 42.4735 75.4369 -44.3662 -165.4972 -161.4487 78.7483 -42.3828 -63.0718 179.4382 58.2361 -179.0831 63.4268 -57.7753 63.1314 -65.5721 -178.0153 -51.8523 179.4442 67.001 -177.7272 53.5694 -58.8739 -25.6066 -147.5462 93.4627 90.1853 -31.7544 -150.7455 -146.4073 91.653 -27.3381 -61.6133 176.8664 58.9395 53.3062 -68.2142 173.8589 179.1012 57.5808 -60.3461 28.1882 -90.7836 149.8174 -88.3377 152.6905 33.2915 147.5323 28.5605 -90.8385 -46.6294 -178.8023 67.3206 75.7529 -56.42 -170.297 -164.4688 63.3584 -50.5187 116.513 -63.274 -7.5631 172.6499 -129.4245 50.7886 46.0084 167.688 -72.9546 177.2311 -61.0892 58.2682 -66.4431 55.2366 174.594 -60.9223 120.9445 169.2649 -8.8682 52.2613 -125.8719 -1.5884 117.0835 -122.6675 120.0822 -121.2459 -0.9969 -119.779 -1.1072 119.1418 -178.9669 0.78 -0.7439 179.0031 178.6336 -2.1427 0.4827 179.7064 0.4525 -179.8926 -179.297 0.3579 0.0537 179.9734 -179.1784 0.7413 179.8533 0.1174 0.1924 -179.5435 179.8988 -0.3656 -0.0224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 257.17510319999985 AuxInfo=1/0/N:13,20,15,16,17,18,11,10,9,12,19,6,8,5,7,14,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,16.3,19.1/rA:40FOO1NCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s5;s6s10;s8;s4;s2s3s7;s12;s12;s15;s16;s1s17s18;s2;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.573819 0.000000 6.099170 2.310099 0.000000 8.247301 2.580629 4.084986 0.000000 7.928972 2.857508 3.431572 1.476483 0.000000 7.975499 3.393957 4.950927 1.472760 2.304551 0.000000 6.421554 2.345379 2.414430 2.446216 1.551920 2.891255 0.000000 5.647103 2.912107 3.493497 2.926016 2.579602 2.576227 1.554192 0.000000 6.486543 2.995246 4.450588 2.413084 2.872563 1.545258 2.563783 1.550567 0.000000 8.550322 4.274266 4.753021 2.373376 1.534370 2.423658 2.550364 3.023615 3.237320 0.000000 8.568244 4.524804 5.568124 2.375168 2.425864 1.532243 3.228491 3.012622 2.559327 1.531123 0.000000 4.125137 3.400525 3.558417 4.278742 3.940339 3.964027 2.568980 1.521966 2.611150 4.483668 4.487520 0.000000 9.682923 3.646030 5.130732 1.460408 2.448560 2.445190 3.758844 4.369310 3.729113 3.019407 3.026172 5.739052 0.000000 6.197897 1.363402 1.223610 2.946444 2.486507 3.747187 1.506132 2.541348 3.292197 3.859329 4.480929 2.965184 4.116658 0.000000 3.638034 4.536378 4.034915 5.373250 4.729795 5.076102 3.293453 2.523292 3.838026 5.074763 5.281577 1.392674 6.815046 3.781746 0.000000 3.638125 3.368394 3.930722 4.755389 4.770374 4.463303 3.486517 2.523365 2.986270 5.516629 5.334051 1.393002 6.167192 3.376243 2.415888 0.000000 2.368059 5.422829 4.764776 6.618647 6.041914 6.331501 4.548017 3.806946 4.977784 6.465421 6.635951 2.412390 8.070735 4.737447 1.394823 2.789661 0.000000 2.368245 4.491485 4.676791 6.127675 6.073770 5.851733 4.689758 3.807095 4.355025 6.817845 6.677901 2.412709 7.531663 4.420444 2.789835 1.394872 2.416128 0.000000 1.339359 5.404074 5.049594 6.938664 6.615505 6.657815 5.124264 4.307744 5.186200 7.222698 7.237852 2.785778 8.383175 5.006239 2.416054 2.415913 1.395016 1.394896 0.000000 6.838660 1.431130 2.722146 3.802879 4.172218 4.688271 3.676137 4.238970 4.268093 5.645663 5.906565 4.410466 4.584707 2.363058 5.478881 4.028001 6.113932 4.856433 5.844887 0.000000 8.538362 3.167128 3.331561 2.147324 1.096821 3.288670 2.177533 3.520272 3.915340 2.192780 3.348064 4.735206 2.621265 2.674836 5.415875 5.535566 6.672834 6.770353 7.264975 4.258747 0.000000 8.607711 4.014505 5.845120 2.149961 3.292892 1.095941 3.938150 3.509935 2.163659 3.345898 2.191793 4.763454 2.628190 4.624772 5.948778 5.043084 7.134079 6.398459 7.326113 5.142125 4.177490 0.000000 6.402187 3.260819 2.500849 3.393111 2.167137 3.799522 1.099155 2.169014 3.473138 2.801462 3.778016 2.864376 4.581655 2.099544 3.103697 3.994641 4.340938 5.016844 5.158664 4.453939 2.496061 4.883800 0.000000 6.010668 3.948761 4.281389 3.451171 2.888505 2.853250 2.139981 1.100772 2.112758 2.760150 2.725031 2.084159 4.787771 3.433763 2.583415 3.295354 3.943029 4.442327 4.698750 5.307526 3.848076 3.793261 2.354729 0.000000 6.469995 4.026732 5.407238 3.373234 3.816124 2.171434 3.485637 2.170781 1.098080 3.845767 2.863867 2.906277 4.565042 4.300848 3.995817 3.212394 5.039001 4.443582 5.223182 5.225584 4.895929 2.466920 4.251685 2.343183 0.000000 6.344349 2.536328 4.366826 2.647440 3.397375 2.144861 3.010735 2.213376 1.094642 4.092418 3.478730 2.854632 3.875434 3.229649 4.225587 2.718930 5.180408 4.046421 5.108401 3.576829 4.308535 2.443024 4.022377 3.045211 1.749568 0.000000 8.196539 4.776552 4.830573 3.301898 2.204135 3.207788 2.652458 3.016994 3.636220 1.094758 2.189404 4.298500 4.092232 4.097207 4.594641 5.511706 5.975420 6.706389 6.902101 6.161421 2.768853 4.182789 2.502820 2.452378 4.110000 4.586051 0.000000 9.612732 5.002860 5.433662 2.891810 2.177510 3.147916 3.459659 4.105722 4.216519 1.096524 2.159916 5.562316 3.013566 4.621881 6.118789 6.577497 7.506577 7.885052 8.289562 6.291264 2.387975 3.885428 3.620492 3.841565 4.815805 5.006853 1.765717 0.000000 9.637059 5.325837 6.481252 2.902928 3.159607 2.175898 4.216683 4.095399 3.464955 2.158794 1.096524 5.568144 3.034321 5.391985 6.371081 6.354362 7.722475 7.708793 8.309947 6.644024 3.897588 2.388060 4.754120 3.802672 3.671509 4.273499 2.898372 2.260105 0.000000 8.214093 5.108695 6.011670 3.298169 3.201047 2.201713 3.604213 2.989183 2.670170 2.190812 1.094678 4.293396 4.097728 4.965146 4.929664 5.216520 6.245732 6.474693 6.915229 6.516065 4.178949 2.767507 4.008958 2.382087 2.593091 3.717223 2.350052 2.908192 1.765828 0.000000 10.004078 3.658285 4.899609 2.103995 2.731644 3.390517 3.999150 4.912145 4.496057 3.573260 3.938125 6.190396 1.095601 4.069680 7.216152 6.594667 8.431006 7.905567 8.734672 4.372272 2.462324 3.667916 4.729052 5.414954 5.435232 4.535781 4.574993 3.441843 3.996551 5.011264 0.000000 10.030908 3.991750 5.805859 2.103788 3.393996 2.730423 4.531178 4.910790 3.968089 3.932740 3.581502 6.201334 1.095547 4.748587 7.392820 6.427678 8.590638 7.775588 8.757986 4.753039 3.660669 2.472296 5.458174 5.401040 4.694270 3.908769 5.008602 3.975656 3.462785 4.583792 1.756901 0.000000 10.330464 4.587122 5.852273 2.152071 2.752063 2.747464 4.231394 4.801871 4.212212 2.762739 2.771180 6.271149 1.094677 4.863739 7.239338 6.860135 8.562771 8.244684 9.005836 5.617645 2.900851 2.905121 4.902745 4.986151 4.911474 4.579375 3.841805 2.431497 2.455113 3.852386 1.772078 1.771728 0.000000 4.511615 5.003833 4.284456 5.462729 4.586737 5.178228 3.284757 2.735137 4.170670 4.691472 5.073321 2.161449 6.842889 4.066799 1.086627 3.405295 2.146993 3.876402 3.396006 6.068127 5.218003 6.131648 2.801134 2.421524 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4.526349 5.131682 2.182854 6.688452 3.799127 1.097164 3.431439 2.162985 3.918755 3.404997 5.452003 4.835837 6.199449 2.389634 2.615699 4.600527 4.752457 3.832381 5.446877 6.206910 4.880984 6.971746 7.423496 7.025283 0.000000 4.583285 3.158863 5.288976 4.724843 5.014294 4.114989 3.966248 2.813817 2.602652 5.625851 5.129958 2.178502 6.087474 4.085492 3.429642 1.093240 3.923005 2.162678 3.405732 4.121573 5.897696 4.478934 4.660095 3.602653 2.531882 2.208969 5.707775 6.694230 6.060149 4.952217 6.653255 6.166407 6.780900 4.343900 0.000000 2.649659 5.536613 6.210130 7.501508 6.674080 7.291293 5.202850 4.740751 6.054833 7.006135 7.436192 3.471795 8.938675 5.543174 2.195036 3.923620 1.093904 3.445621 2.171372 6.377619 7.172432 8.195240 4.715197 4.809428 6.184653 6.299115 6.321457 7.955077 8.527232 7.052035 9.195455 9.558618 9.394085 2.514208 5.016668 0.000000 2.646999 4.770528 6.789447 7.100343 7.150966 6.574513 5.820579 4.783341 5.032050 7.757364 7.428491 3.465777 8.502476 5.753216 3.915584 2.194687 3.444632 1.094082 2.168427 5.306874 7.930668 6.983980 6.184236 5.401674 4.840480 4.691795 7.598888 8.851655 8.414323 7.091044 8.963086 8.624074 9.213908 5.012553 2.513314 4.334291 0.000000 6.233963 2.058519 3.780787 5.035169 5.426482 5.513240 4.513671 4.685498 4.660155 6.797864 6.855037 4.429727 6.017966 3.306853 5.256679 4.024269 5.676973 4.547096 5.335559 1.099050 5.709159 5.858876 5.198840 5.791822 5.369937 3.735080 7.147771 7.613922 7.679288 7.247540 5.983004 6.045876 7.062987 5.898707 3.770292 6.538956 4.734077 0.000000 7.613933 2.129148 2.729546 4.264122 4.660570 5.192924 4.148859 4.848560 4.824903 6.188469 6.472402 5.085543 4.944038 2.732584 5.873123 5.125665 6.584314 5.921961 6.578699 1.102847 4.646236 5.569692 4.841892 5.894711 5.771345 4.025935 6.693901 6.800167 7.173515 7.109696 4.636868 5.052993 6.018665 6.226570 4.890989 7.373344 6.306929 1.818107 0.000000 6.351680 2.133000 2.667746 5.198174 5.147679 5.978693 4.151115 4.811409 5.266536 6.608970 7.075785 4.581336 6.158921 2.709929 5.002379 4.646524 5.440191 5.113926 5.468897 1.102688 5.145793 6.570536 4.518538 5.824016 6.140407 4.603077 6.833433 7.329613 7.948901 7.534908 5.886744 6.465721 7.142022 5.389093 4.766544 6.088196 5.566765 1.816638 1.798511 0.000000 0.6172101 0.2150124 0.1902231 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= 233 233 234 234 235 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11711 LenP2D= 38027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.43D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 233 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -925.158844444781 -925.287283788262 -0.128439343481 -925.425240080405 -0.137956292143 -924.387589174307 1.037650906098 -925.401759058125 -1.014169883818 -925.525849345796 -0.124090287671 -925.526463032738 -0.000613686942 -925.526718718445 -0.000255685707 -925.526778892531 -0.000060174086 -925.526782880540 -0.000003988009 -925.526870347490 -0.000087466950 -925.526870718626 -0.000000371136 -925.526870658754 0.000000059872 -925.526870867830 -0.000000209076 -925.526870898772 -0.000000030942 -925.526870899584 -0.000000000812 -925.526870899678 -0.000000000094 -925.526870899724 -0.000000000046 -925.526870900 18 9.223206220326e+02 -5.496538838267e+03 1.981606362325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391090. IVT= 194790 IEndB= 194790 NGot= 2818572288 MDV= 2400179839 LenX= 2400179839 LenY= 2400121798 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49922188e+00 5.84315243e-01 -6.18641145e-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 9 8 8 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 0.051078724 -0.007489173 -0.002116142 0.003257020 0.000490187 -0.012388183 0.019215484 -0.033918095 0.027022517 -0.016758303 -0.008936187 -0.004744789 0.007040143 -0.000489219 -0.003761682 0.017867881 -0.002751602 -0.003141859 -0.000220640 -0.000172456 0.005466707 -0.009120841 0.011140191 -0.003875494 0.004349359 0.003291812 -0.005483922 -0.003592559 0.010497361 0.014493744 -0.005827933 0.018288956 -0.001275618 -0.031889334 -0.000752849 -0.007381851 -0.000699168 -0.009342115 -0.003047317 -0.011895162 0.037496069 -0.008804451 0.005035866 0.001965992 0.004244559 0.009665360 -0.006648841 -0.004899182 0.010238869 0.005659451 0.011506708 0.008951078 -0.007365064 -0.009649358 -0.045165512 0.006384457 0.001380770 0.003749085 -0.021258035 -0.008972508 -0.001804270 -0.005183332 0.000300933 -0.003155669 -0.004242253 -0.003859409 0.001720406 -0.000686505 0.004137421 -0.003919566 0.005029868 0.005961672 0.003033800 0.006820677 -0.002202468 -0.000402112 -0.006537786 0.000179067 0.003182173 0.002232005 0.005700451 -0.003641931 -0.001136608 0.004912566 -0.003869346 0.003534154 -0.003589879 0.003200401 0.005560863 -0.002113337 -0.000962116 -0.004966091 0.004136861 -0.000701842 -0.000022000 -0.006258973 -0.011203557 0.009267959 0.004251806 -0.003184014 0.003398320 0.004202687 -0.006868031 -0.000191108 -0.003112495 0.005347795 0.001682730 0.003822921 0.004382269 -0.003124640 -0.004327398 -0.003473699 0.003184611 -0.004972675 0.000602147 -0.006155056 0.005041154 0.006437744 -0.004556647 0.003216447 0.051078724 0.010855987 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -925.555594563031 -925.555655106281 -0.000060543250 -925.555654100235 0.000001006047 -925.555675713133 -0.000021612898 -925.555675573254 0.000000139879 -925.555676051924 -0.000000478670 -925.555676241632 -0.000000189708 -925.555676259609 -0.000000017977 -925.555676259962 -0.000000000353 -925.555676260057 -0.000000000095 -925.555676260037 0.000000000019 -925.555676260 11 9.209818127263e+02 -5.432127971340e+03 1.950221532712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391090. IVT= 194790 IEndB= 194790 NGot= 2818572288 MDV= 2400179839 LenX= 2400179839 LenY= 2400121798 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.266005 -18.801270 -18.750021 -13.988877 -10.020468 -9.983807 -9.944807 -9.932569 -9.927475 -9.921869 -9.917953 -9.917039 -9.914772 -9.913536 -9.912912 -9.912207 -9.910436 -9.900435 -9.897755 -9.891711 -1.093053 -1.001823 -0.921439 -0.858593 -0.789471 -0.745584 -0.702333 -0.698852 -0.686318 -0.671270 -0.651719 -0.619165 -0.597309 -0.573498 -0.558923 -0.529406 -0.521271 -0.511816 -0.482092 -0.476958 -0.457574 -0.441169 -0.427743 -0.426351 -0.418068 -0.411122 -0.407288 -0.396370 -0.393384 -0.389564 -0.383713 -0.382135 -0.367775 -0.364370 -0.358902 -0.356383 -0.343299 -0.339592 -0.337952 -0.325768 -0.319555 -0.310803 -0.305649 -0.298854 -0.296119 -0.287555 -0.281566 -0.279470 -0.270123 -0.249550 -0.233986 -0.219360 -0.211091 -0.169982 -0.046538 -0.037886 -0.033640 0.043993 0.053156 0.062910 0.078515 0.088881 0.091892 0.094093 0.098392 0.101042 0.105112 0.114576 0.115286 0.126567 0.137269 0.138617 0.144569 0.148279 0.152243 0.157751 0.158817 0.163471 0.169508 0.172212 0.177200 0.186510 0.189310 0.196141 0.200396 0.201634 0.206294 0.209754 0.218243 0.227174 0.233566 0.239993 0.246905 0.249180 0.268933 0.273471 0.279135 0.282610 0.288935 0.290311 0.295223 0.302298 0.303818 0.309814 0.312204 0.326364 0.332147 0.345278 0.347258 0.355654 0.357803 0.360208 0.367427 0.375498 0.378778 0.393975 0.395048 0.403923 0.408538 0.417043 0.420372 0.429506 0.436461 0.444071 0.445930 0.452716 0.464926 0.468467 0.476695 0.481321 0.493682 0.498860 0.517577 0.519737 0.524003 0.534916 0.538671 0.560697 0.588311 0.600005 0.611737 0.628312 0.634444 0.650954 0.661328 0.713207 0.723258 0.745040 0.758449 0.772174 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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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 1.13098 0.86133 1.02509 0.91700 1.09879 1.39374 1.42412 0.35154 0.50807 0.50118 1.13241 0.85925 0.95284 0.89469 1.22060 1.05467 1.13955 0.42342 0.25770 0.32563 1.13252 0.85916 0.97387 0.86082 1.05501 1.19868 1.12574 0.37784 0.33425 0.34282 1.15949 0.83074 0.83642 0.78041 0.95619 1.10875 0.92222 0.11657 0.28728 0.07302 1.17442 0.81394 0.72986 0.61998 0.85300 0.88468 0.83131 0.06544 0.15639 0.07404 1.17442 0.81397 0.72967 0.61218 0.88363 0.79380 0.89209 0.06758 0.04311 0.13552 1.17433 0.81388 0.72370 0.64632 0.87686 0.83744 0.91206 0.04844 0.01563 0.18710 1.17428 0.81395 0.71634 0.64162 0.86220 0.89579 0.87426 -0.00377 0.13096 0.04593 1.17427 0.81410 0.72043 0.66954 0.85738 0.93638 0.87446 0.07116 0.22275 0.16178 1.17432 0.81419 0.72312 0.63324 0.92374 0.85294 0.87342 0.26200 0.10171 0.14125 1.17432 0.81421 0.72370 0.62816 0.92384 0.88877 0.83671 0.24911 0.15833 0.09010 1.17439 0.81383 0.75072 0.46150 0.89964 0.77463 0.90530 -0.12880 0.15089 -0.28523 1.17429 0.81429 0.73505 0.69394 0.79612 0.93454 0.94775 0.10130 0.21486 0.23655 1.17467 0.81375 0.80689 0.28188 0.72724 0.92117 0.77118 0.14614 0.03991 0.06613 1.17437 0.81402 0.74909 0.56190 0.91353 0.78021 0.92341 0.06128 0.24905 0.15808 1.17438 0.81398 0.75147 0.57238 0.91686 0.76699 0.92982 0.02836 0.22605 0.17681 1.17434 0.81412 0.74828 0.55128 0.92663 0.79231 0.91377 0.09868 0.24399 0.12701 1.17434 0.81411 0.74762 0.55212 0.92221 0.79466 0.91670 0.09485 0.25830 0.12690 1.17454 0.81398 0.78040 0.33259 0.67266 0.84563 0.96509 0.01154 0.17544 -0.08918 1.17437 0.81432 0.75163 0.67214 0.97484 0.68400 0.97016 0.19981 0.06263 0.20112 0.51699 0.20531 0.51974 0.24969 0.51251 0.23896 0.51561 0.26520 0.51379 0.28419 0.51072 0.25481 0.51490 0.26663 0.51582 0.24522 0.51636 0.25076 0.51465 0.26793 0.51244 0.25099 0.51308 0.25990 0.51234 0.29223 0.51668 0.25495 0.51793 0.23827 0.51031 0.23828 0.51050 0.23936 0.51354 0.25914 0.50980 0.24726 0.50955 0.24693 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 F O O 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 -0.211855 -0.260761 -0.260706 -0.071097 -0.203061 -0.145975 -0.235773 -0.151562 -0.502258 -0.499920 -0.487261 0.483124 -0.648679 0.251038 -0.384955 -0.357102 -0.390407 -0.401804 0.317333 -0.505032 0.277706 0.230569 0.248529 0.219188 0.202015 0.234469 0.218467 0.238956 0.232885 0.217420 0.236563 0.227013 0.195432 0.228371 0.243798 0.251408 0.250140 0.227318 0.242941 0.243524 0.00000 -1.19400342e+00 6.24086448e-01 -5.37372656e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0349 1.5863 -1.3659 3.6868 -126.8382 -116.2259 -113.6846 -6.4921 3.5905 9.1708 -7.9220 2.6903 5.2317 -6.4921 3.5905 9.1708 -81.6527 -26.6215 -2.0598 26.1385 3.4316 8.6592 38.2721 13.3914 -17.7092 0.1057 -5649.1360 -1501.6690 -820.6432 40.6176 146.4394 17.8076 92.6688 97.8856 67.6071 -1150.1555 -928.0287 -435.4309 36.6073 59.7506 0.3072 0 -925.5556763 7.027E-9 4.189E-5 -5.889783,2.0001758,3.8896072,-4.8267502,2.6694555,6.8182996 C01 [X(C16H20F1N1O2)] -1.1940034 0.6240864 -0.5373727 @ -0.000065325 0.000014623 -0.000018601 -0.000019055 0.000023643 -0.000083165 0.000000363 -0.000000561 0.000010377 0.000017923 0.000073107 0.000117175 -0.000188240 -0.000076480 -0.000041572 0.000023781 -0.000018595 -0.000030564 0.000227304 0.000075295 -0.000112316 -0.000089249 -0.000055485 0.000093655 0.000001617 0.000020358 -0.000004655 0.000010102 0.000032612 -0.000040638 -0.000015362 -0.000034619 0.000034942 0.000026034 0.000031270 -0.000025093 0.000013318 -0.000015521 0.000007017 -0.000024574 -0.000025091 0.000065134 -0.000015445 -0.000018074 -0.000058603 0.000082696 -0.000033216 0.000014105 0.000008093 0.000004919 -0.000021118 -0.000052905 0.000006574 -0.000011347 0.000041573 0.000004645 0.000010260 0.000043934 0.000015863 0.000039336 0.000037740 -0.000016523 0.000011504 -0.000017291 -0.000003597 -0.000001864 -0.000013034 -0.000010109 -0.000001931 0.000016712 -0.000020352 0.000005425 0.000004172 -0.000001192 -0.000001518 -0.000035280 0.000004042 0.000022793 0.000010789 -0.000018743 0.000006852 -0.000000517 -0.000004259 0.000011068 -0.000012335 -0.000002098 0.000002304 -0.000002173 -0.000007078 -0.000003953 0.000010273 0.000000638 0.000016119 0.000008898 0.000001003 0.000012774 0.000004685 0.000000888 0.000011258 -0.000000480 0.000010293 0.000011249 -0.000003926 0.000004729 -0.000011051 -0.000005465 0.000006010 -0.000011921 -0.000013901 0.000006781 -0.000010547 0.000007873 0.000004209 -0.000002394 -0.000004994 0.000011801 -0.000013857 -0.000018328 0.000008289 0.000003360 257.17510319999985 AuxInfo=1/0/N:13,20,15,16,17,18,11,10,9,12,19,6,8,5,7,14,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,16.3,19.1/rA:40FOO1NCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s5;s6s10;s8;s4;s2s3s7;s12;s12;s15;s16;s1s17s18;s2;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000105056 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H20FNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.17510319999985 0 1 AuxInfo=1/0/N:13,20,15,16,17,18,11,10,9,12,19,6,8,5,7,14,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,16.3,19.1/rA:40FOO1NCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s5;s6s10;s8;s4;s2s3s7;s12;s12;s15;s16;s1s17s18;s2;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27141.inp" -scrdir="/scratch/" chk=000105056-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 000105056 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 19 16 16 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 18.9984033 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000528 0.000095 0.123674 0.027384 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.282911e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1635.3689666188 240 560 240 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 40 40 40 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 0 257.17510319999985 AuxInfo=1/0/N:13,20,15,16,17,18,11,10,9,12,19,6,8,5,7,14,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,16.3,19.1/rA:40FOO1NCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s5;s6s10;s8;s4;s2s3s7;s12;s12;s15;s16;s1s17s18;s2;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.984550 0.000000 7.393511 2.319218 0.000000 8.472098 3.387835 3.540602 0.000000 8.063609 3.472329 3.002619 1.495838 0.000000 8.097899 3.917434 4.658244 1.499786 2.317190 0.000000 6.549943 2.455331 2.449965 2.456273 1.564829 2.893795 0.000000 5.762560 2.840284 3.815942 2.951796 2.563533 2.555048 1.564659 0.000000 6.609370 3.136215 4.490308 2.460522 2.891174 1.550253 2.563851 1.550254 0.000000 8.567366 4.814628 4.483143 2.440498 1.571792 2.468956 2.604261 2.983287 3.266099 0.000000 8.615510 5.051713 5.359710 2.436305 2.470887 1.573066 3.298037 3.001327 2.595037 1.565943 0.000000 4.230677 2.962716 4.318435 4.346370 3.954419 3.957489 2.593831 1.532756 2.608508 4.435526 4.462158 0.000000 9.941871 4.600268 4.375819 1.480732 2.495907 2.506034 3.793172 4.412597 3.799428 3.121040 3.108348 5.826777 0.000000 6.575302 1.389149 1.254877 2.895504 2.481524 3.721061 1.529063 2.647803 3.309480 3.908328 4.533929 3.172784 4.061740 0.000000 3.703713 3.823941 4.661617 5.348994 4.610357 5.098350 3.162559 2.546154 3.908152 4.975756 5.313198 1.420636 6.800412 3.753404 0.000000 3.708093 3.190084 5.092183 5.030074 4.993780 4.517176 3.716847 2.591233 2.984845 5.565323 5.306670 1.417103 6.476202 3.924566 2.433131 0.000000 2.424284 4.666930 5.640430 6.663045 5.985323 6.388585 4.490216 3.860718 5.074678 6.385091 6.670025 2.473678 8.126371 4.821936 1.411372 2.829878 0.000000 2.424372 4.158671 6.007709 6.407356 6.289379 5.928780 4.901275 3.889181 4.392914 6.859347 6.663479 2.467883 7.854837 4.959499 2.821693 1.412905 2.462243 0.000000 1.413104 4.776017 6.217608 7.080577 6.674257 6.702590 5.180574 4.349537 5.233219 7.174211 7.218078 2.817574 8.555158 5.308427 2.413560 2.418568 1.404788 1.403616 0.000000 6.519591 1.483187 2.715188 4.452113 4.672730 5.164260 3.812008 4.321138 4.487465 6.131205 6.400773 4.271180 5.405377 2.428668 4.992456 4.228465 5.582399 4.905213 5.516490 0.000000 8.695638 3.844911 2.661647 2.146312 1.102450 3.303359 2.183549 3.512471 3.933806 2.246532 3.402204 4.763695 2.645964 2.639861 5.250843 5.828568 6.579802 7.056030 7.345550 4.810436 0.000000 8.764363 4.553694 5.472345 2.142913 3.298833 1.104215 3.934015 3.508780 2.182768 3.402640 2.241466 4.777851 2.648291 4.565427 6.019353 5.089277 7.241979 6.479335 7.403018 5.645115 4.177455 0.000000 6.457445 3.193543 2.663392 3.409305 2.173622 3.835431 1.108514 2.195110 3.502648 2.873170 3.888427 2.869003 4.617340 2.110860 2.907349 4.175376 4.204103 5.173347 5.151363 4.432869 2.477624 4.917759 0.000000 6.121193 3.915810 4.557766 3.410287 2.777609 2.801793 2.127375 1.111195 2.147132 2.588787 2.633258 2.115746 4.751787 3.514038 2.716892 3.284081 4.062178 4.463560 4.739607 5.396542 3.743389 3.783940 2.378557 0.000000 6.529534 4.048145 5.553045 3.430521 3.853644 2.191368 3.514620 2.187864 1.107782 3.890048 2.908803 2.878699 4.644981 4.343637 4.156961 2.995281 5.190035 4.301458 5.213641 5.359331 4.934691 2.505858 4.323008 2.441184 0.000000 6.530493 2.546320 4.290032 2.654999 3.363576 2.156674 2.916524 2.191302 1.103786 4.103256 3.524877 2.863534 3.920799 3.124968 4.247010 2.849074 5.265222 4.204442 5.212091 3.705509 4.262101 2.484499 3.947564 3.073526 1.794802 0.000000 8.099855 5.106995 4.749293 3.363295 2.237130 3.244606 2.700375 2.943109 3.640126 1.104976 2.236984 4.184045 4.196788 4.159402 4.442070 5.450737 5.817617 6.627820 6.749299 6.483208 2.828902 4.240677 2.587145 2.247898 4.133991 4.564007 0.000000 9.624124 5.660838 4.997136 2.972841 2.207419 3.229041 3.500574 4.072546 4.270282 1.104307 2.218607 5.518789 3.145044 4.648335 5.990494 6.657811 7.395708 7.952024 8.238511 6.876956 2.429949 3.986135 3.659491 3.671960 4.888001 5.046938 1.776419 0.000000 9.690593 5.954251 6.152404 2.951625 3.208262 2.216284 4.287175 4.090519 3.501927 2.215551 1.104419 5.550742 3.106012 5.428493 6.414731 6.329746 7.768310 7.696326 8.297480 7.225979 3.958048 2.436270 4.870176 3.722477 3.717533 4.328987 2.981210 2.360212 0.000000 8.194100 5.464206 5.999922 3.366545 3.264580 2.232992 3.701338 2.987451 2.696723 2.236941 1.104703 4.244103 4.184946 5.057676 5.023294 5.054601 6.306197 6.329163 6.837157 6.888445 4.256161 2.813117 4.167664 2.340329 2.623702 3.760905 2.416074 2.972522 1.778748 0.000000 10.279554 4.654934 3.974438 2.115370 2.766813 3.443684 4.011242 4.945493 4.556520 3.665291 4.017604 6.278061 1.104164 3.983285 7.142050 6.971213 8.440080 8.295970 8.919878 5.244346 2.472871 3.687882 4.724018 5.360890 5.507115 4.558379 4.668284 3.559502 4.074147 5.098980 0.000000 10.309102 4.923124 5.057936 2.116656 3.436476 2.782104 4.549935 4.949127 4.027526 4.032100 3.657056 6.287394 1.104549 4.671237 7.401504 6.723698 8.673540 8.096847 8.944830 5.589879 3.686218 2.481674 5.483783 5.378171 4.759197 3.960099 5.109162 4.118534 3.530628 4.656766 1.785175 0.000000 10.562902 5.522480 5.155874 2.196813 2.823687 2.831772 4.306953 4.859752 4.303936 2.885453 2.866469 6.359833 1.116591 4.856353 7.253638 7.120393 8.630042 8.517684 9.156343 6.433368 2.955567 2.955036 4.989572 4.953679 5.015688 4.653746 3.979559 2.590182 2.538724 3.956289 1.797176 1.796041 0.000000 4.583169 4.244281 4.539226 5.313172 4.309039 5.181854 2.991219 2.735644 4.253880 4.526349 5.131682 2.182855 6.688452 3.799127 1.097165 3.431440 2.162986 3.918755 3.404997 5.452003 4.835837 6.199448 2.389633 2.615699 4.600527 4.752457 3.832381 5.446877 6.206910 4.880984 6.971746 7.423497 7.025282 0.000000 4.583285 3.158864 5.288976 4.724842 5.014294 4.114989 3.966248 2.813817 2.602651 5.625851 5.129957 2.178502 6.087474 4.085492 3.429642 1.093240 3.923005 2.162679 3.405732 4.121573 5.897695 4.478933 4.660094 3.602652 2.531881 2.208969 5.707774 6.694229 6.060149 4.952216 6.653255 6.166407 6.780900 4.343900 0.000000 2.649659 5.536613 6.210130 7.501508 6.674080 7.291293 5.202849 4.740751 6.054832 7.006135 7.436192 3.471795 8.938675 5.543174 2.195036 3.923620 1.093904 3.445620 2.171372 6.377619 7.172432 8.195239 4.715197 4.809428 6.184653 6.299115 6.321456 7.955077 8.527232 7.052034 9.195455 9.558618 9.394084 2.514208 5.016668 0.000000 2.646999 4.770528 6.789447 7.100343 7.150966 6.574514 5.820579 4.783342 5.032051 7.757364 7.428492 3.465777 8.502475 5.753217 3.915584 2.194688 3.444631 1.094081 2.168427 5.306874 7.930668 6.983980 6.184236 5.401674 4.840481 4.691795 7.598888 8.851655 8.414324 7.091044 8.963087 8.624075 9.213907 5.012554 2.513314 4.334291 0.000000 6.233963 2.058519 3.780787 5.035169 5.426482 5.513240 4.513670 4.685499 4.660155 6.797865 6.855037 4.429727 6.017966 3.306853 5.256679 4.024268 5.676973 4.547096 5.335558 1.099050 5.709158 5.858875 5.198839 5.791822 5.369937 3.735080 7.147770 7.613922 7.679288 7.247539 5.983004 6.045877 7.062986 5.898707 3.770292 6.538956 4.734077 0.000000 7.613932 2.129147 2.729546 4.264122 4.660570 5.192924 4.148859 4.848560 4.824903 6.188469 6.472402 5.085542 4.944038 2.732584 5.873123 5.125664 6.584314 5.921961 6.578698 1.102846 4.646235 5.569691 4.841891 5.894711 5.771345 4.025935 6.693900 6.800167 7.173515 7.109695 4.636868 5.052994 6.018665 6.226570 4.890989 7.373343 6.306928 1.818107 0.000000 6.351681 2.133000 2.667746 5.198174 5.147680 5.978693 4.151115 4.811410 5.266536 6.608971 7.075786 4.581337 6.158920 2.709929 5.002380 4.646524 5.440191 5.113927 5.468897 1.102689 5.145793 6.570535 4.518538 5.824017 6.140408 4.603078 6.833433 7.329613 7.948901 7.534907 5.886744 6.465721 7.142021 5.389093 4.766544 6.088196 5.566765 1.816639 1.798511 0.000000 C16H20FNO2 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 0 257.17510319999985 AuxInfo=1/0/N:13,20,15,16,17,18,11,10,9,12,19,6,8,5,7,14,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,16.3,19.1/rA:40FOO1NCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6s8;s5;s6s10;s8;s4;s2s3s7;s12;s12;s15;s16;s1s17s18;s2;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6172101 0.2150124 0.1902231 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= 12880 NPrTT= 65460 LenC2= 11711 LenP2D= 38027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.43D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 233 233 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -925.215172266952 -925.210752625499 0.004419641453 -925.429383618440 -0.218630992941 -925.404604281669 0.024779336771 -925.539590732544 -0.134986450875 -925.554124776454 -0.014534043909 -925.555367601078 -0.001242824625 -925.555642846268 -0.000275245189 -925.555652446095 -0.000009599828 -925.555649592808 0.000002853287 -925.555649555214 0.000000037594 -925.555649988048 -0.000000432834 -925.555650125218 -0.000000137170 -925.555650189529 -0.000000064311 -925.555650194015 -0.000000004487 -925.555650194086 -0.000000000071 -925.555650194080 0.000000000006 -925.555650194 17 9.209819850902e+02 -5.432128128209e+03 1.950221526306e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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= 28920 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208051. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 2.86D+02 8.17D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 9.39D+01 2.26D+00. 120 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 6.50D-01 8.45D-02. 120 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 3.57D-04 1.79D-03. 74 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 4.69D-08 2.11D-05. 4 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 5.05D-12 1.22D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.70D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 560 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.357 -6.975 143.931 3.216 -6.166 162.018 348.854 -8.545 232.040 15.481 -10.117 332.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4012.500S Fri Aug 4 18:28:17 2017 -24.26600 -18.80127 -18.75003 -13.98888 -10.02047 -9.98380 -9.94481 -9.93256 -9.92748 -9.92187 -9.91795 -9.91704 -9.91477 -9.91353 -9.91291 -9.91220 -9.91044 -9.90043 -9.89776 -9.89171 -1.09305 -1.00182 -0.92144 -0.85859 -0.78947 -0.74559 -0.70234 -0.69885 -0.68632 -0.67127 -0.65172 -0.61917 -0.59731 -0.57350 -0.55892 -0.52940 -0.52127 -0.51182 -0.48209 -0.47696 -0.45757 -0.44117 -0.42774 -0.42635 -0.41807 -0.41112 -0.40729 -0.39637 -0.39338 -0.38956 -0.38371 -0.38213 -0.36778 -0.36437 -0.35890 -0.35638 -0.34330 -0.33959 -0.33795 -0.32577 -0.31955 -0.31080 -0.30565 -0.29885 -0.29612 -0.28756 -0.28157 -0.27947 -0.27013 -0.24955 -0.23399 -0.21936 -0.21109 -0.16998 -0.04653 -0.03788 -0.03364 0.04400 0.05316 0.06291 0.07852 0.08889 0.09189 0.09409 0.09840 0.10105 0.10511 0.11458 0.11529 0.12656 0.13727 0.13863 0.14457 0.14828 0.15224 0.15775 0.15881 0.16348 0.16951 0.17221 0.17720 0.18651 0.18930 0.19615 0.20040 0.20164 0.20629 0.20976 0.21824 0.22717 0.23357 0.24000 0.24691 0.24917 0.26893 0.27348 0.27914 0.28262 0.28894 0.29032 0.29522 0.30231 0.30382 0.30986 0.31221 0.32637 0.33216 0.34528 0.34728 0.35566 0.35781 0.36023 0.36744 0.37551 0.37879 0.39399 0.39507 0.40392 0.40856 0.41706 0.42040 0.42952 0.43646 0.44407 0.44595 0.45272 0.46493 0.46848 0.47670 0.48133 0.49368 0.49887 0.51758 0.51976 0.52403 0.53492 0.53866 0.56071 0.58832 0.60000 0.61174 0.62831 0.63445 0.65094 0.66132 0.71323 0.72327 0.74504 0.75846 0.77220 0.79616 0.81678 0.82506 0.84871 0.86577 0.87800 0.89439 0.90138 0.90611 0.91043 0.92507 0.93226 0.94904 0.95611 0.96592 0.97204 0.97690 0.98990 1.00386 1.03526 1.04491 1.06143 1.06273 1.07666 1.08236 1.08858 1.10531 1.11065 1.12261 1.12653 1.15099 1.16520 1.19659 1.20878 1.21941 1.22884 1.24411 1.26135 1.29468 1.31049 1.38693 1.41048 1.43307 1.47527 1.52646 1.56861 1.57553 1.70156 1.78336 1.93916 22.31201 22.43876 22.50654 22.52192 22.54253 22.56854 22.59247 22.59893 22.62124 22.63514 22.68284 22.68868 22.70106 22.71352 22.73741 22.77943 31.55610 41.51724 41.57997 52.99754 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 F O O 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 -0.211870 -0.260822 -0.260706 -0.071077 -0.202779 -0.146107 -0.235927 -0.151679 -0.502293 -0.499743 -0.487431 0.483220 -0.648752 0.251166 -0.385046 -0.357094 -0.390414 -0.401770 0.317336 -0.505052 0.277638 0.230602 0.248564 0.219213 0.202026 0.234469 0.218419 0.238905 0.232940 0.217456 0.236578 0.227029 0.195436 0.228398 0.243819 0.251419 0.250137 0.227317 0.242951 0.243523 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 F O O N C C C C C C C C C C C C C C C C -0.211870 -0.260822 -0.260706 -0.071077 0.074859 0.084495 0.012637 0.067534 -0.065798 -0.042419 -0.037035 0.483220 0.010291 0.251166 -0.156648 -0.113275 -0.138995 -0.151632 0.317336 0.208739 0.00000 1.18430093e+00 -6.41669850e-01 -5.38138312e-01 2.18356718e+02 -6.97471389e+00 1.43930561e+02 3.21605122e+00 -6.16643538e+00 1.62017812e+02 -14.5103 -0.0010 -0.0007 -0.0005 6.6371 10.2458 24.5242 44.6236 53.3574 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2487 44.6082 53.3321 72.0859 82.1556 105.7225 117.1105 148.9978 166.8547 184.2063 194.4158 208.8353 220.3720 265.2669 281.0697 297.7197 325.0694 344.4603 369.1083 382.2633 410.6453 432.6809 484.2698 493.1118 512.6374 569.7507 577.5381 622.8263 630.8869 674.1867 711.7031 730.5171 746.2360 756.7227 778.0845 789.4004 813.4184 815.0401 826.0365 829.1278 870.8044 894.9733 915.9380 941.7073 943.5885 956.7020 966.4417 977.0198 995.5820 1006.4517 1025.4337 1043.5336 1050.7826 1101.7541 1104.0161 1110.8089 1126.2980 1129.6943 1135.0311 1148.6163 1152.9432 1155.9805 1198.4080 1199.7962 1201.2521 1207.9920 1220.3751 1232.9415 1242.2059 1254.6117 1274.5477 1282.1055 1288.6762 1296.6233 1301.5937 1314.6224 1335.3527 1347.4141 1360.2755 1386.3371 1406.9252 1419.4095 1429.8715 1451.0030 1456.5347 1463.3280 1464.9624 1466.7957 1483.0299 1486.9708 1496.4641 1601.8216 1613.0689 1620.4744 2885.3281 2954.0517 2991.3657 2999.1045 3002.1632 3005.6347 3014.2761 3026.8358 3041.7878 3052.5083 3064.2443 3070.1446 3078.1135 3082.5880 3109.1389 3121.5503 3148.0894 3156.5511 3170.7757 3176.9336 3.8515 7.0852 4.1088 3.7793 3.9076 1.1581 4.4090 4.4936 3.8615 2.4521 3.6796 1.2738 2.8917 4.4019 2.6415 4.5833 3.6085 5.2627 5.7209 2.2306 2.9457 3.9402 3.5824 5.5902 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