Gaussian 09 GINC-KIMIK2028 CBGUSER 000264848 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.17549999999983 0 1 AuxInfo=1/0/N:20,21,18,19,17,15,16,11,12,9,10,6,7,8,13,14,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,18.1,19.1/rA:44OOO1O1NCCC3CCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s8;s8;s1s3s9;s2s4s10;s11;s12;s15s16;s1;s2;s18;s19;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12460.inp" -scrdir="/scratch/" chk=000264848.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264848 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 16 16 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 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 13 18 14 19 13 14 6 7 8 9 22 23 10 24 25 11 12 13 26 27 14 28 29 15 30 16 31 17 32 17 33 34 20 35 36 21 37 38 39 40 41 42 43 44 1.3743 1.4639 1.3743 1.4642 1.2094 1.2086 1.487 1.4807 1.4231 1.5398 1.1171 1.1121 1.541 1.1194 1.1133 1.4135 1.415 1.4995 1.1154 1.1118 1.5001 1.1154 1.1107 1.3945 1.0874 1.3932 1.0883 1.3976 1.0903 1.3987 1.0903 1.0857 1.514 1.1045 1.1054 1.5138 1.1045 1.1055 1.0964 1.1006 1.0976 1.0965 1.1006 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 14 6 6 7 5 5 5 9 9 22 5 5 5 10 10 24 5 5 11 6 6 6 13 13 26 7 7 7 14 14 28 8 8 15 8 8 16 1 1 3 2 2 4 11 11 17 12 12 17 15 15 16 1 1 1 20 20 35 2 2 2 21 21 37 18 18 18 39 39 40 19 19 19 42 42 43 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 19 7 8 8 9 22 23 22 23 23 10 24 25 24 25 25 11 12 12 13 26 27 26 27 27 14 28 29 28 29 29 15 30 30 16 31 31 3 9 9 4 10 10 17 32 32 17 33 33 16 34 34 20 35 36 35 36 36 21 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 118.2173 118.2245 114.6026 119.0292 118.9151 108.3634 112.1614 111.0452 109.8302 109.751 105.6661 113.1204 108.9855 108.7458 109.6602 110.28 105.7768 120.7615 120.0909 118.9971 110.9368 110.4935 110.953 109.4761 110.9693 103.7896 110.8589 110.3743 111.4694 108.7745 110.6602 104.496 119.9728 120.9042 119.1229 120.0077 120.6499 119.3308 122.3127 108.6464 129.0406 122.4394 108.5269 129.0335 120.9092 119.326 119.7647 120.873 119.3843 119.7427 119.2383 120.404 120.3577 109.875 108.4893 100.7052 112.6928 113.3293 111.0008 109.887 108.4641 100.7015 112.7021 113.3384 110.9963 111.4706 111.1979 111.5997 107.4036 107.7387 107.2092 111.4643 111.2179 111.6217 107.3779 107.7263 107.2092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 13 13 13 19 19 14 14 14 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 12 12 5 5 11 11 6 6 26 26 27 27 7 7 28 28 29 29 8 8 30 30 8 8 31 31 11 11 32 32 12 12 33 33 1 1 1 35 35 35 36 36 36 2 2 2 37 37 37 38 38 38 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 18 18 18 14 14 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 3 9 20 35 36 4 10 21 37 38 9 22 23 9 22 23 10 24 25 10 24 25 11 12 11 12 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 15 30 15 30 16 31 16 31 1 3 1 3 1 3 2 4 2 4 2 4 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -2.5724 177.6204 -77.1759 46.4269 163.0291 -2.7186 177.4183 -76.9459 46.6596 163.2456 114.0652 -124.5254 -6.5476 -96.3571 25.0523 143.03 78.3504 -159.3898 -44.5301 -71.2643 50.9955 165.8552 14.7432 -169.7606 163.0096 -21.4942 172.2132 50.6054 -63.9517 49.3787 -72.2291 173.2138 -66.3734 172.0188 57.4617 171.7909 51.1993 -64.4582 49.9087 -70.683 173.6596 -66.1836 173.2248 57.5673 175.1306 -4.8663 -0.4141 179.5889 -175.0775 3.6729 0.4979 179.2482 161.8038 -17.9864 -75.9941 104.2157 37.978 -141.8122 154.3787 -25.4726 -84.0853 96.0635 30.1654 -149.6859 0.2364 -179.8684 -179.7665 0.1286 -0.4054 179.6304 -179.1723 0.8636 -0.1343 179.9527 179.971 0.058 0.2195 -179.8675 -179.8165 0.0966 -171.2139 68.9664 -50.6934 67.6767 -52.143 -171.8029 -59.4357 -179.2554 61.0847 -171.2934 68.9103 -50.778 67.6146 -52.1817 -171.87 -59.5073 -179.3036 61.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 12146 LenP2D= 37392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.58D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00117 0.00141 0.00187 0.00283 0.00401 0.00508 0.00590 0.00640 0.00770 0.00943 0.01900 0.01910 0.01983 0.02093 0.02099 0.02114 0.02137 0.02142 0.02149 0.02177 0.02489 0.02541 0.03370 0.03920 0.04181 0.04406 0.04476 0.04664 0.05080 0.05273 0.05358 0.05370 0.05474 0.05483 0.05575 0.05589 0.05660 0.05743 0.05840 0.05884 0.08924 0.09062 0.09302 0.09508 0.11625 0.11771 0.12469 0.12840 0.12955 0.13267 0.13696 0.13770 0.15229 0.15589 0.15937 0.15982 0.15991 0.16001 0.16001 0.16017 0.16061 0.16098 0.16114 0.19616 0.21532 0.21596 0.21983 0.22002 0.22013 0.22297 0.22938 0.23350 0.24072 0.24568 0.25039 0.25056 0.25297 0.25680 0.26741 0.27977 0.28379 0.28740 0.30849 0.31031 0.31681 0.31926 0.32067 0.32219 0.32337 0.32358 0.32429 0.32536 0.32687 0.32814 0.33058 0.33085 0.33186 0.33225 0.33378 0.33605 0.33624 0.33944 0.34006 0.34092 0.34141 0.34418 0.34778 0.34831 0.34926 0.35289 0.35448 0.36447 0.37535 0.40084 0.40782 0.43281 0.44803 0.45568 0.46120 0.47329 0.50324 0.50958 0.51480 0.88791 1.00390 RFO step: Lambda=-1.07603594D-08. 1 2 0.00157388 0.00000073 0.00000032 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 2.63925 2.83241 2.63918 2.83235 2.37279 2.37284 2.77394 2.77404 2.66497 2.94705 2.08777 2.08811 2.94697 2.08769 2.08807 2.70521 2.70523 2.86457 2.09201 2.08252 2.86456 2.09211 2.08265 2.66345 2.06738 2.66343 2.06734 2.67129 2.07184 2.67133 2.07186 2.06870 2.89307 2.08671 2.08176 2.89303 2.08671 2.08177 2.08977 2.08418 2.08552 2.08979 2.08414 2.08553 2.03332 2.03329 2.05796 2.11254 2.11269 1.96690 1.93954 1.89405 1.89896 1.90474 1.85613 1.96665 1.93967 1.89391 1.89919 1.90458 1.85633 2.11573 2.11560 2.05185 1.94268 1.88917 1.94508 1.88430 1.92304 1.87701 1.94324 1.88919 1.94518 1.88437 1.92294 1.87633 2.10852 2.10772 2.06693 2.10857 2.10737 2.06723 2.15373 1.94564 2.18376 2.15368 1.94551 2.18395 2.11551 2.07349 2.09418 2.11546 2.07352 2.09420 2.06644 2.10841 2.10834 1.93191 1.89287 1.80596 1.94360 1.95777 1.92621 1.93216 1.89276 1.80582 1.94352 1.95780 1.92624 1.91458 1.93373 1.93630 1.88707 1.88882 1.90210 1.91448 1.93384 1.93616 1.88715 1.88872 1.90224 -0.04418 3.10844 -1.49319 0.64385 2.68946 -0.04474 3.10675 -1.48863 0.64840 2.69394 1.72046 -2.42609 -0.39110 -1.42254 0.71411 2.74909 1.71684 -2.42947 -0.39425 -1.42335 0.71352 2.74874 0.00072 -3.14100 3.14087 -0.00085 2.97579 0.90767 -1.15295 0.81650 -1.25162 2.97095 -1.20195 3.01311 0.95249 2.97429 0.90574 -1.15412 0.81483 -1.25372 2.96961 -1.20390 3.01073 0.95088 -3.13957 -0.00344 0.00215 3.13828 -3.13909 -0.00240 0.00237 3.13906 2.37888 -0.75145 -1.83326 1.31959 0.21193 -2.91841 2.38811 -0.74337 -1.82363 1.32807 0.22071 -2.91077 -0.00462 3.13953 -3.14088 0.00328 -0.00457 3.13952 -3.14137 0.00272 0.00246 -3.13912 3.14146 -0.00013 0.00212 -3.13949 3.14119 -0.00041 -3.05959 1.14147 -0.97369 1.11643 -0.96569 -3.08086 -1.05220 -3.13432 1.03370 -3.05680 1.14415 -0.97118 1.11924 -0.96299 -3.07833 -1.04940 -3.13163 1.03622 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00020 0.00015 0.00018 0.00020 0.00016 0.00012 0.00005 -0.00013 -0.00019 -0.00013 -0.00008 0.00011 0.00016 -0.00044 -0.00072 -0.00052 -0.00081 -0.00054 -0.00082 -0.00048 -0.00041 -0.00051 -0.00045 -0.00045 -0.00039 0.00006 0.00001 0.00012 0.00007 -0.00003 -0.00001 -0.00007 -0.00006 0.00003 -0.00005 0.00008 0.00000 -0.00005 0.00003 -0.00007 0.00002 0.00013 0.00014 0.00004 0.00015 0.00015 0.00005 0.00019 0.00019 0.00009 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00013 0.00013 0.00012 -0.00003 0.00003 0.00000 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00006 0.00003 -0.00001 -0.00005 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00005 0.00005 0.00008 -0.00005 -0.00003 0.00004 -0.00003 -0.00003 0.00000 -0.00007 0.00009 -0.00001 -0.00005 0.00005 -0.00003 0.00008 -0.00003 0.00000 -0.00001 0.00000 -0.00005 -0.00003 0.00000 -0.00005 0.00005 0.00008 0.00000 0.00006 0.00003 0.00000 -0.00005 -0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00008 -0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00003 0.00002 -0.00003 -0.00002 0.00000 0.00006 0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00013 0.00007 0.00002 0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00004 -0.00029 0.00044 0.00043 0.00043 -0.00017 -0.00011 -0.00016 -0.00013 -0.00013 0.00066 0.00067 0.00075 0.00023 0.00023 0.00031 0.00020 0.00011 0.00007 0.00063 0.00055 0.00051 -0.00006 0.00026 -0.00051 -0.00019 -0.00085 -0.00075 -0.00082 -0.00084 -0.00074 -0.00081 -0.00091 -0.00081 -0.00088 -0.00046 -0.00050 -0.00050 -0.00037 -0.00041 -0.00041 -0.00035 -0.00039 -0.00039 0.00016 0.00012 -0.00014 -0.00018 -0.00016 -0.00012 0.00015 0.00018 -0.00099 -0.00124 -0.00108 -0.00133 -0.00098 -0.00124 0.00073 0.00080 0.00081 0.00088 0.00073 0.00080 0.00006 0.00001 0.00010 0.00005 -0.00007 -0.00001 -0.00011 -0.00005 0.00002 -0.00006 0.00007 -0.00001 -0.00001 0.00007 -0.00007 0.00000 -0.00003 -0.00001 -0.00012 -0.00001 0.00001 -0.00010 0.00002 0.00004 -0.00007 0.00008 0.00008 0.00005 0.00004 0.00004 0.00001 0.00006 0.00007 0.00003 2.63923 2.83244 2.63918 2.83238 2.37282 2.37285 2.77393 2.77404 2.66499 2.94711 2.08780 2.08810 2.94693 2.08767 2.08808 2.70521 2.70521 2.86456 2.09200 2.08251 2.86457 2.09212 2.08265 2.66345 2.06738 2.66343 2.06735 2.67129 2.07184 2.67133 2.07186 2.06870 2.89302 2.08671 2.08178 2.89304 2.08671 2.08177 2.08978 2.08417 2.08551 2.08979 2.08412 2.08553 2.03326 2.03334 2.05804 2.11249 2.11266 1.96694 1.93951 1.89402 1.89895 1.90467 1.85623 1.96664 1.93962 1.89396 1.89916 1.90466 1.85630 2.11574 2.11560 2.05185 1.94263 1.88914 1.94508 1.88425 1.92309 1.87709 1.94324 1.88924 1.94521 1.88437 1.92289 1.87629 2.10852 2.10774 2.06691 2.10857 2.10738 2.06723 2.15368 1.94572 2.18373 2.15368 1.94549 2.18397 2.11552 2.07348 2.09419 2.11546 2.07351 2.09421 2.06643 2.10841 2.10834 1.93197 1.89283 1.80597 1.94357 1.95775 1.92621 1.93222 1.89277 1.80580 1.94351 1.95777 1.92624 1.91445 1.93380 1.93632 1.88709 1.88881 1.90213 1.91446 1.93383 1.93616 1.88717 1.88871 1.90228 -0.04422 3.10815 -1.49275 0.64428 2.68988 -0.04492 3.10665 -1.48879 0.64828 2.69380 1.72112 -2.42542 -0.39035 -1.42231 0.71434 2.74941 1.71704 -2.42936 -0.39418 -1.42272 0.71406 2.74925 0.00066 -3.14074 3.14036 -0.00104 2.97494 0.90692 -1.15378 0.81566 -1.25236 2.97013 -1.20286 3.01230 0.95160 2.97383 0.90524 -1.15462 0.81447 -1.25412 2.96921 -1.20426 3.01034 0.95048 -3.13941 -0.00332 0.00200 3.13810 -3.13925 -0.00253 0.00252 3.13925 2.37790 -0.75269 -1.83434 1.31826 0.21094 -2.91965 2.38885 -0.74257 -1.82283 1.32894 0.22144 -2.90997 -0.00456 3.13955 -3.14078 0.00333 -0.00463 3.13951 -3.14147 0.00267 0.00248 -3.13919 3.14152 -0.00014 0.00210 -3.13942 3.14111 -0.00041 -3.05962 1.14146 -0.97381 1.11642 -0.96568 -3.08095 -1.05218 -3.13428 1.03363 -3.05673 1.14423 -0.97114 1.11927 -0.96295 -3.07832 -1.04934 -3.13156 1.03625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.005597 0.001574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.970450e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 13 18 14 19 13 14 6 7 8 9 22 23 10 24 25 11 12 13 26 27 14 28 29 15 30 16 31 17 32 17 33 34 20 35 36 21 37 38 39 40 41 42 43 44 1.3966 1.4988 1.3966 1.4988 1.2556 1.2557 1.4679 1.468 1.4102 1.5595 1.1048 1.105 1.5595 1.1048 1.105 1.4315 1.4315 1.5159 1.107 1.102 1.5159 1.1071 1.1021 1.4094 1.094 1.4094 1.094 1.4136 1.0964 1.4136 1.0964 1.0947 1.5309 1.1042 1.1016 1.5309 1.1042 1.1016 1.1059 1.1029 1.1036 1.1059 1.1029 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 14 6 6 7 5 5 5 9 9 22 5 5 5 10 10 24 5 5 11 6 6 6 13 13 26 7 7 7 14 14 28 8 8 15 8 8 16 1 1 3 2 2 4 11 11 17 12 12 17 15 15 16 1 1 1 20 20 35 2 2 2 21 21 37 18 18 18 39 39 40 19 19 19 42 42 43 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 19 7 8 8 9 22 23 22 23 23 10 24 25 24 25 25 11 12 12 13 26 27 26 27 27 14 28 29 28 29 29 15 30 30 16 31 31 3 9 9 4 10 10 17 32 32 17 33 33 16 34 34 20 35 36 35 36 36 21 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 116.5005 116.4987 117.9123 121.0396 121.048 112.6951 111.1273 108.5209 108.8023 109.1336 106.3486 112.6809 111.1349 108.5131 108.8158 109.1242 106.3601 121.2225 121.2151 117.5623 111.3071 108.2413 111.445 107.9622 110.1823 107.5448 111.3392 108.2423 111.4505 107.9664 110.1761 107.5058 120.8096 120.7633 118.4265 120.8122 120.7435 118.4438 123.3995 111.4768 125.1204 123.3969 111.4696 125.1309 121.21 118.8022 119.9876 121.2071 118.804 119.9887 118.3981 120.8028 120.7991 110.6906 108.4533 103.4736 111.36 112.1717 110.3635 110.7046 108.4473 103.466 111.3554 112.1736 110.3656 109.6975 110.7945 110.9419 108.1211 108.2216 108.9821 109.6919 110.8011 110.9335 108.126 108.2158 108.9906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 13 13 13 19 19 14 14 14 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 12 12 5 5 11 11 6 6 26 26 27 27 7 7 28 28 29 29 8 8 30 30 8 8 31 31 11 11 32 32 12 12 33 33 1 1 1 35 35 35 36 36 36 2 2 2 37 37 37 38 38 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 13 13 18 18 18 14 14 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 3 9 20 35 36 4 10 21 37 38 9 22 23 9 22 23 10 24 25 10 24 25 11 12 11 12 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 15 30 15 30 16 31 16 31 1 3 1 3 1 3 2 4 2 4 2 4 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 -2.5313 178.1007 -85.5537 36.89 154.0945 -2.5635 178.0039 -85.2922 37.1507 154.3511 98.5749 -139.0044 -22.4084 -81.5053 40.9154 157.5115 98.3678 -139.1986 -22.589 -81.552 40.8816 157.4911 0.0412 -179.9662 179.9586 -0.0489 170.5002 52.0056 -66.0593 46.7822 -71.7124 170.2227 -68.8669 172.6385 54.5736 170.4143 51.8951 -66.126 46.6866 -71.8327 170.1463 -68.9785 172.5023 54.4812 -179.8843 -0.197 0.1229 179.8102 -179.8568 -0.1377 0.1359 179.8551 136.3001 -43.0549 -105.0378 75.6072 12.1425 -167.2124 136.8289 -42.5919 -104.4865 76.0928 12.646 -166.7748 -0.2649 179.8821 -179.9593 0.1876 -0.2616 179.8812 -179.987 0.1557 0.1409 -179.8586 179.9922 -0.0072 0.1212 -179.8794 179.9768 -0.0238 -175.3019 65.4015 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 270.17549999999983 AuxInfo=1/0/N:20,21,18,19,17,15,16,11,12,9,10,6,7,8,13,14,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,18.1,19.1/rA:44OOO1O1NCCC3CCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s8;s8;s1s3s9;s2s4s10;s11;s12;s15s16;s1;s2;s18;s19;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.580823 0.000000 2.264562 7.657406 0.000000 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6.577535 2.162758 3.912723 5.831657 7.904643 1.096373 3.427390 2.179336 8.001541 10.296230 7.952612 10.639590 4.446213 5.981852 6.095456 6.707209 4.391190 6.039897 6.016003 6.878404 2.458439 5.006309 0.000000 8.946931 7.056243 8.232614 5.627244 4.636423 5.942592 4.938897 3.454128 6.577794 5.191901 3.912788 2.162775 7.905545 5.831792 3.427402 1.096381 2.179372 10.299612 7.995944 10.651260 7.936200 6.095086 6.707135 4.445349 5.981458 6.017316 6.877749 4.394922 6.043198 5.006385 2.458743 4.342324 0.000000 8.867303 8.863549 7.751078 7.752457 5.380165 6.264675 6.264746 3.969921 6.694864 6.695927 3.452323 3.452280 7.710904 7.710485 2.186661 2.186639 1.094709 10.015950 10.010491 10.070126 10.054559 6.055356 7.236782 6.055051 7.236561 5.904584 7.292114 5.905945 7.294518 4.335659 4.335781 2.522170 2.522151 0.000000 2.124538 9.512118 2.445206 9.792023 6.266017 4.845403 7.056117 7.082999 4.047496 7.976608 6.796879 8.473969 2.583373 9.103705 7.953041 9.414693 9.204673 1.104239 10.778381 2.189660 12.003116 4.784555 4.746245 7.811190 6.516696 4.668190 4.371547 8.537579 7.534923 5.848428 8.944122 7.997966 10.457602 10.110835 0.000000 2.056588 9.810980 3.758466 9.883446 6.798034 5.526318 7.348159 7.718521 4.439953 8.433454 7.634552 9.006492 3.282848 9.359436 8.819881 10.020098 9.956842 1.101622 10.933672 2.197795 12.263133 5.796952 5.365786 7.948805 6.629440 5.065490 4.323012 9.131663 8.117615 6.819371 9.343830 8.973897 10.998497 10.887937 1.810941 0.000000 9.513977 2.124434 9.798454 2.447483 6.269601 7.059413 4.849678 7.085717 7.985209 4.048439 8.476161 6.799219 9.109568 2.584570 9.416265 7.954587 9.206001 10.777317 1.104239 12.005163 2.189585 7.811191 6.519196 4.789506 4.752624 8.548146 7.547132 4.668388 4.370889 8.946688 5.850862 10.458972 7.999190 10.111801 10.825359 10.810010 0.000000 9.819464 2.056457 9.895049 3.759590 6.803517 7.355339 5.533366 7.720089 8.447132 4.440383 9.007114 7.633510 9.371039 3.283488 10.018182 8.816200 9.953061 10.939152 1.101623 12.271434 2.197801 7.950893 6.638090 5.803369 5.378961 9.145110 8.136837 5.060358 4.323370 9.346090 6.818261 10.996356 8.968623 10.882805 10.816605 10.965672 1.810964 0.000000 3.446850 11.743489 4.161673 11.700602 8.023818 6.741400 8.914638 8.601034 5.558201 10.049869 8.097121 9.933861 4.205488 11.173110 9.019342 10.684497 10.288959 2.169793 12.986400 1.105861 14.211067 6.696357 6.901893 9.479887 8.419257 5.779090 5.786416 10.549210 9.767837 7.148312 10.502370 8.867997 11.718068 11.061089 2.553190 2.539979 12.917270 13.102381 0.000000 2.799686 10.825466 2.894293 10.651017 6.692389 5.487770 7.753700 7.084187 4.314208 8.908894 6.443515 8.409755 3.047744 10.136862 7.286218 9.056727 8.573859 2.181531 12.144137 1.102903 13.255620 5.341343 5.875911 8.291144 7.438276 4.327518 4.773190 9.274405 8.708164 5.488505 9.073736 7.093378 10.102418 9.313284 2.513666 3.110432 12.110473 12.376440 1.788300 0.000000 2.725839 11.067972 4.037863 10.704603 7.153683 6.063431 7.986261 7.672886 4.644277 9.290267 7.271270 8.897554 3.627208 10.339751 8.169188 9.631643 9.321289 2.183926 12.263020 1.103612 13.468853 6.230761 6.362560 8.382779 7.508911 4.702067 4.692230 9.789921 9.192486 6.464920 9.422414 8.122695 10.608142 10.094404 3.107037 2.551085 12.076790 12.492973 1.790009 1.796157 0.000000 11.744024 3.446819 11.704688 4.159737 8.021709 8.914669 6.740761 8.594601 10.054182 5.556754 9.926478 8.087479 11.176436 4.204369 10.674060 9.006469 10.276100 12.985066 2.169708 14.212670 1.105868 9.476170 8.421794 6.692999 6.906099 10.552820 9.776243 5.773440 5.788208 10.496966 7.138678 11.707449 8.853037 11.046547 12.917145 13.096226 2.554084 2.538891 15.121265 14.220682 14.362462 0.000000 10.819621 2.801247 10.650799 2.888286 6.686833 7.750188 5.482676 7.075186 8.907042 4.313085 8.400557 6.431331 10.134627 3.045804 9.045267 7.271821 8.560213 12.137200 2.181578 13.252295 1.102880 8.285762 7.437416 5.331508 5.873958 9.271847 8.708325 4.324546 4.777511 9.066393 5.475483 10.091173 7.077081 9.298611 12.104966 12.364479 2.512731 3.110464 14.215975 13.162499 13.374249 1.788341 0.000000 11.065261 2.724844 10.705561 4.031150 7.146749 7.982860 6.058481 7.659512 9.290111 4.639080 8.883076 7.253118 10.339530 3.622383 9.612882 8.146691 9.299011 12.259112 2.183807 13.468294 1.103617 8.375449 7.510141 6.221423 6.364299 9.787215 9.196594 4.689285 4.693828 9.410863 6.446705 10.589333 8.097451 10.069981 12.074149 12.484343 3.106857 2.551864 14.360341 13.376990 13.726453 1.789954 1.796238 0.000000 0.3291902 0.1291367 0.0970884 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= 241 241 241 242 243 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 12026 LenP2D= 36898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.06D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 242 242 242 242 242 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -977.427230834540 -977.428659876748 -0.001429042208 -977.728848570652 -0.300188693904 -977.755533805566 -0.026685234915 -977.881723865447 -0.126190059880 -977.886498927425 -0.004775061978 -977.886873148644 -0.000374221219 -977.887055832950 -0.000182684306 -977.887061282322 -0.000005449372 -977.887361096646 -0.000299814324 -977.887361060406 0.000000036239 -977.887361328486 -0.000000268080 -977.887361416208 -0.000000087721 -977.887361430011 -0.000000013803 -977.887361430308 -0.000000000297 -977.887361430307 0.000000000002 -977.887361430367 -0.000000000060 -977.887361430 17 9.740079698843e+02 -5.538519468429e+03 1.958552397858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.69129743e-02 -7.34041363e-01 1.17238132e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 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 1 1 1 -0.002267806 0.001064577 -0.020819562 0.008468248 -0.004395803 0.018663309 0.001817087 -0.006797138 0.069260767 -0.023659581 0.010913354 -0.065222098 -0.007674890 -0.007324091 0.014697615 0.000617698 0.007440069 -0.001605953 0.002772114 0.008104917 -0.013513242 0.002357196 -0.020324879 -0.009456392 -0.007491529 0.005305383 -0.003798877 0.010196899 0.006498044 0.005232175 0.004428316 -0.003066667 0.001800392 -0.004334069 -0.002561487 -0.002489181 -0.003739425 0.006084400 -0.056425482 0.022545383 -0.007431123 0.052208508 0.007241476 0.004356144 0.005897790 -0.008163126 0.005847735 -0.002779871 -0.000049675 0.011266868 0.001595119 0.002292164 -0.008217880 -0.006453670 -0.000594454 -0.009519846 0.004420684 0.005893054 0.006078512 0.007068261 -0.007519484 0.007417541 -0.003136765 -0.003223548 -0.003203076 -0.006049105 -0.000553161 0.004742439 -0.002772563 0.003734784 -0.008139534 0.006289415 -0.000665975 0.004532888 0.002789261 -0.001310390 -0.003494361 0.004889014 0.002115438 -0.000265975 0.005666276 0.000148525 -0.001901581 -0.005177356 -0.003525026 0.000201538 -0.004173293 0.003610400 -0.001139696 0.000633953 -0.002687237 0.000016173 -0.001270617 0.003163147 0.001516209 0.002107956 -0.003309223 0.001910023 -0.001395248 -0.000015488 0.006356017 0.000961609 0.002965930 -0.000874246 0.000710343 0.005049951 -0.002169187 0.005412183 -0.003076804 -0.000778124 0.000028858 -0.006474865 -0.000941280 -0.003953921 0.004833892 -0.003711067 0.000523632 -0.001453464 -0.000765406 0.001935835 0.000340669 0.001270588 -0.005190514 -0.004853178 -0.003643144 0.000099615 0.000680478 -0.000154640 -0.002358515 0.001369550 -0.000103187 0.005149653 0.069260767 0.012380625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -977.905703876819 -977.905802337826 -0.000098461007 -977.905717685188 0.000084652638 -977.905703422631 0.000014262557 -977.905718706969 -0.000015284338 -977.905719333068 -0.000000626098 -977.905719372880 -0.000000039812 -977.905719375741 -0.000000002861 -977.905719375817 -0.000000000076 -977.905719375922 -0.000000000106 -977.905719375869 0.000000000054 -977.905719376 11 9.731231531071e+02 -5.490667962836e+03 1.935184011731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 -18.807802 -18.807774 -18.762714 -18.762658 -14.020613 -10.031301 -10.031240 -9.958742 -9.958703 -9.942503 -9.941998 -9.941955 -9.916370 -9.916305 -9.896631 -9.896613 -9.896277 -9.896267 -9.892069 -9.892049 -9.887128 -1.007600 -1.007549 -0.930970 -0.930928 -0.870494 -0.759655 -0.732783 -0.718109 -0.698966 -0.690766 -0.664842 -0.658833 -0.623944 -0.597773 -0.577154 -0.572023 -0.535436 -0.512474 -0.500050 -0.498551 -0.478411 -0.465410 -0.448408 -0.441733 -0.432766 -0.428215 -0.423461 -0.410513 -0.408181 -0.400702 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15.957440 15.958353 15.958584 15.955174 15.955174 15.956894 15.956892 15.955883 15.955855 15.953786 15.955722 15.956115 2.484684 2.484734 2.811429 2.811776 1.795181 1.507637 1.477545 1.557181 1.513065 1.554015 1.594215 1.632770 1.589260 1.619728 1.536492 1.530998 1.442829 1.498769 1.658870 1.632387 1.111433 1.288202 1.304255 1.301033 1.363990 1.410382 1.357529 1.533108 1.697901 1.569348 1.451188 1.263868 1.545808 1.252894 1.483226 1.388071 1.337178 1.404510 1.360713 1.222871 1.283870 1.394043 1.335293 1.382784 1.146744 1.399512 1.247076 1.408912 1.874354 1.921587 1.445766 2.333038 2.332669 1.370636 2.408555 2.344990 1.133525 1.594286 2.256149 2.258945 1.391984 1.566959 2.216672 2.129804 1.191267 1.273036 1.364475 1.223829 1.089450 1.217032 1.226342 1.255282 1.424460 1.554633 1.417804 1.296117 1.637982 1.536226 1.482226 1.170461 1.193117 1.116242 1.251139 1.202184 1.083467 1.057657 1.285441 1.317706 1.169452 1.460890 1.377546 1.301647 1.377937 1.750062 1.844193 1.609729 1.214849 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2.956777 4.170492 5.004593 4.970181 5.323578 5.335429 57.409405 57.407548 57.406679 57.406453 57.406338 57.397994 57.406421 57.405208 57.409753 57.380575 57.380520 57.386275 57.388715 57.382598 57.397485 57.381383 80.070497 105.849833 105.849603 105.841546 105.841274 9.731231531071D+02 PT12279.700S Mon Mar 5 22:45:42 2018 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 O O 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 H H H -0.252360 -0.254283 -0.218116 -0.215390 -0.151827 -0.433566 -0.476399 0.463032 -0.528433 -0.511651 -0.382741 -0.381030 0.249700 0.254180 -0.247151 -0.245361 -0.269459 -0.263232 -0.260904 -0.685166 -0.685669 0.244979 0.234546 0.247990 0.234934 0.277645 0.260425 0.273410 0.254766 0.239205 0.238604 0.224297 0.225157 0.230334 0.225212 0.220352 0.225382 0.220315 0.223002 0.255645 0.229972 0.223195 0.256249 0.230208 0.00000 -10.03130 -10.03124 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22.60976 22.64679 22.65137 22.66038 22.69914 22.78843 31.56381 41.49961 41.50144 41.54407 41.54731 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13244 0.85924 0.95467 0.89440 1.08514 1.12771 1.19376 0.29526 0.32319 0.39735 1.13244 0.85924 0.95465 0.89444 1.08110 1.12762 1.19793 0.29054 0.32158 0.40364 1.13253 0.85916 0.97554 0.85538 1.19247 1.13664 1.04773 0.39716 0.40896 0.24983 1.13253 0.85916 0.97554 0.85547 1.19666 1.13521 1.04494 0.39863 0.40448 0.25276 1.15907 0.83121 0.80392 0.72588 0.97897 0.93844 1.18364 0.13160 0.03085 0.35833 1.17431 0.81425 0.73143 0.66228 0.82633 0.90670 0.90404 0.08236 0.20657 0.14864 1.17431 0.81425 0.73140 0.66241 0.82466 0.91358 0.89885 0.08110 0.21287 0.14387 1.17441 0.81413 0.76687 0.30677 0.92288 0.82760 0.81723 -0.11139 -0.09867 0.13367 1.17424 0.81414 0.72669 0.65798 0.84771 0.93737 0.90523 0.07352 0.22114 0.14430 1.17424 0.81414 0.72667 0.65788 0.84713 0.94003 0.90314 0.07265 0.22385 0.14264 1.17431 0.81413 0.74597 0.53146 0.89567 0.92001 0.82145 0.17063 0.05071 0.25155 1.17431 0.81413 0.74597 0.53144 0.89610 0.91867 0.82235 0.17163 0.04541 0.25599 1.17468 0.81394 0.80881 0.25168 0.84863 0.75713 0.81852 0.07049 0.11320 0.07463 1.17468 0.81394 0.80880 0.25161 0.85031 0.75596 0.81800 0.06869 0.11041 0.07916 1.17442 0.81410 0.75479 0.53600 0.90242 0.91834 0.77975 0.11470 0.02459 0.22245 1.17442 0.81411 0.75479 0.53595 0.90227 0.91891 0.77932 0.11305 0.03000 0.21867 1.17437 0.81421 0.75006 0.52677 0.88161 0.93108 0.80463 0.02519 0.15128 0.21138 1.17445 0.81420 0.75096 0.60657 0.72752 0.88612 0.95901 0.03892 0.14084 0.16455 1.17445 0.81420 0.75099 0.60646 0.72437 0.89516 0.95308 0.03869 0.14418 0.16156 1.17423 0.81441 0.72788 0.67486 0.87740 0.91081 0.93027 0.14107 0.19493 0.21832 1.17423 0.81441 0.72787 0.67491 0.87845 0.91141 0.92867 0.14278 0.19574 0.21589 0.51220 0.22868 0.51627 0.25270 0.51218 0.22854 0.51627 0.25259 0.50468 0.22930 0.50923 0.24196 0.50464 0.22917 0.50919 0.24195 0.51765 0.23882 0.51767 0.23892 0.51683 0.26249 0.51683 0.26250 0.51610 0.25798 0.51011 0.25494 0.51605 0.26002 0.51015 0.25500 0.51605 0.26004 0.50701 0.27472 0.50840 0.24220 0.50853 0.26292 0.50701 0.27469 0.50840 0.24200 0.50851 0.26293 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 O O 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 H H H -0.263163 -0.263181 -0.255409 -0.255383 -0.141903 -0.456906 -0.457309 0.446513 -0.502311 -0.502369 -0.375880 -0.375988 0.268278 0.268441 -0.241562 -0.241479 -0.270577 -0.263149 -0.263141 -0.664175 -0.664354 0.259124 0.231039 0.259277 0.231147 0.266020 0.248811 0.266190 0.248853 0.243530 0.243414 0.220677 0.220669 0.225918 0.234950 0.223930 0.234858 0.223909 0.218276 0.249396 0.228556 0.218305 0.249596 0.228560 0.00000 -1.05574430e-02 -1.28548223e+00 -3.63212132e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0268 -3.2674 -0.0923 3.2688 -103.5474 -116.1203 -135.3863 0.1430 -9.2153 0.5850 14.8039 2.2310 -17.0350 0.1430 -9.2153 0.5850 -2.9996 -8.0492 -2.7346 0.3959 -99.1851 -3.4209 0.2505 -2.8076 -0.8046 10.5998 -8423.2430 -3589.0984 -465.0414 21.3317 -137.6839 5.1899 -39.6043 83.2788 -55.8671 -1880.6518 -1850.7003 -772.6462 -0.3544 94.7778 10.2468 0 -977.9057194 5.233E-9 6.415E-6 11.0063474,1.6587275,-12.6650749,0.1062814,-6.8513864,0.4349217 C01 [X(C16H23N1O4)] -0.0105574 -1.2854822 -0.0363212 @ -0.000002684 0.000002736 0.000007208 0.000005240 -0.000013190 -0.000000468 0.000014574 0.000000719 0.000000451 -0.000002378 -0.000003665 -0.000007512 -0.000012800 0.000000422 0.000000653 0.000008009 -0.000000845 0.000001508 -0.000004762 -0.000006972 0.000009166 0.000006352 0.000010944 -0.000021802 -0.000004160 0.000010775 -0.000004779 0.000007179 0.000016221 -0.000000521 -0.000005713 -0.000005368 0.000005107 0.000007380 -0.000004007 0.000011364 -0.000014805 -0.000017536 -0.000010799 0.000006081 0.000014320 0.000009875 -0.000002332 0.000002366 -0.000001356 0.000001397 0.000000026 0.000001106 0.000003036 -0.000001357 0.000002645 0.000012262 0.000011605 -0.000011236 0.000000063 0.000008163 0.000006638 -0.000015656 0.000012098 0.000001501 -0.000009554 0.000011342 0.000002073 0.000000411 0.000001396 0.000002592 0.000000627 -0.000000444 -0.000009081 0.000003148 -0.000003939 0.000006498 -0.000000963 -0.000005066 -0.000005511 -0.000000314 0.000000525 -0.000002920 -0.000002022 -0.000002379 -0.000001697 -0.000000285 -0.000000026 0.000003683 0.000002772 -0.000002803 -0.000000797 0.000000738 0.000002893 0.000001150 -0.000003965 0.000000729 0.000006271 0.000001065 -0.000002040 -0.000000270 0.000000029 -0.000001109 0.000003407 -0.000000012 -0.000001770 0.000003669 -0.000000737 0.000001358 -0.000004264 0.000003703 -0.000006706 -0.000007245 -0.000002618 -0.000000002 0.000003001 -0.000001375 0.000000461 0.000003769 -0.000001140 -0.000009683 -0.000006053 0.000002303 -0.000004429 -0.000009064 -0.000000444 -0.000002430 -0.000002362 -0.000000600 -0.000002804 0.000007016 0.000002102 -0.000006986 0.000004879 0.000000848 -0.000003542 0.000002506 270.17549999999983 AuxInfo=1/0/N:20,21,18,19,17,15,16,11,12,9,10,6,7,8,13,14,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,18.1,19.1/rA:44OOO1O1NCCC3CCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s8;s8;s1s3s9;s2s4s10;s11;s12;s15s16;s1;s2;s18;s19;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000264848 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H23NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:20,21,18,19,17,15,16,11,12,9,10,6,7,8,13,14,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,18.1,19.1/rA:44OOO1O1NCCC3CCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s8;s8;s1s3s9;s2s4s10;s11;s12;s15s16;s1;s2;s18;s19;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14033.inp" -scrdir="/scratch/" chk=000264848-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 000264848 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 16 16 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 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 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 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 (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| 0.000065 0.000016 0.059953 0.013368 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.631821e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1604.4550661211 256 596 256 79 79 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 44 44 44 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 0 270.17549999999983 AuxInfo=1/0/N:20,21,18,19,17,15,16,11,12,9,10,6,7,8,13,14,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,18.1,19.1/rA:44OOO1O1NCCC3CCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s8;s8;s1s3s9;s2s4s10;s11;s12;s15s16;s1;s2;s18;s19;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.406768 0.000000 2.336207 8.270297 0.000000 8.265127 2.336166 8.386718 0.000000 4.851839 4.854073 4.346084 4.344751 0.000000 3.641242 5.550703 2.975320 5.455766 1.467904 0.000000 5.548190 3.644750 5.458035 2.973418 1.467961 2.515371 0.000000 5.690542 5.690295 4.907786 4.907569 1.410244 2.505663 2.505816 0.000000 2.408045 6.742573 2.462610 6.354057 2.520576 1.559512 3.450965 3.292168 0.000000 6.735968 2.407904 6.353371 2.462741 2.520379 3.448787 1.559470 3.292486 4.719540 0.000000 5.621531 6.974531 4.441516 6.332721 2.476092 2.909388 3.824161 1.431533 3.417848 4.571961 0.000000 6.975554 5.620010 6.333034 4.442446 2.476012 3.823992 2.909447 1.431544 4.572290 3.419394 2.448485 0.000000 1.396633 7.779628 1.255628 7.683892 3.842615 2.539278 4.792323 4.569686 1.515865 5.894342 4.376834 5.935910 0.000000 7.775434 1.396594 7.685224 1.255654 3.842703 4.791536 2.539722 4.569516 5.896705 1.515858 5.935290 4.376992 7.106499 0.000000 6.823590 7.963344 5.572242 7.159711 3.762918 4.318812 4.976073 2.470348 4.717012 5.602145 1.409435 2.816429 5.602108 6.877914 0.000000 7.965721 6.820626 7.159433 5.573705 3.762879 4.975955 4.318861 2.470382 5.602079 4.718540 2.816487 1.409425 6.878619 5.602034 2.428423 0.000000 7.920188 7.917041 6.856137 6.857226 4.285456 5.196893 5.196983 2.875212 5.683587 5.684497 2.459578 2.459551 6.758206 6.757799 1.413588 1.413607 0.000000 1.498848 9.621676 2.772650 9.663912 6.213045 4.894369 6.953008 7.012927 3.799725 8.041600 6.780345 8.349432 2.462773 9.102542 7.918153 9.285266 9.114316 0.000000 9.624268 1.498817 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4.957340 8.634616 4.327209 9.565778 4.686791 4.144459 3.843498 2.575199 3.084808 5.396339 5.337607 0.000000 6.550359 2.435137 6.016304 3.324107 2.855804 3.343343 2.214402 3.790219 4.742943 1.102089 4.876743 4.204211 5.692015 2.159822 5.999535 5.473587 6.273014 7.733559 3.931699 8.865833 4.740294 3.739071 2.869848 3.104231 2.510198 5.337347 4.865430 1.781654 0.000000 4.872424 7.363392 3.445478 6.950612 2.735089 2.570388 4.198232 2.201874 2.914108 4.996570 1.094011 3.452737 3.559279 6.434597 2.156707 3.910012 3.435653 5.902804 8.790664 6.184405 9.422460 2.056073 3.610718 4.665013 4.724445 2.411975 3.881351 4.782979 5.098007 0.000000 7.363589 4.870890 6.951208 3.446671 2.734603 4.197692 2.569993 2.201658 4.997412 2.915968 3.452592 1.093992 6.435196 3.559583 3.909945 2.156872 3.435747 8.790838 5.900159 9.429109 6.172693 4.663853 4.723736 2.054584 3.609958 4.785589 5.098490 2.416098 3.883940 4.379877 0.000000 7.059842 8.944353 5.625095 8.232745 4.636479 4.938882 5.942718 3.454083 5.189878 6.577534 2.162757 3.912721 5.831656 7.904642 1.096372 3.427390 2.179335 8.001540 10.296229 7.952612 10.639590 4.446212 5.981852 6.095455 6.707208 4.391189 6.039897 6.016002 6.878403 2.458439 5.006309 0.000000 8.946931 7.056244 8.232614 5.627243 4.636423 5.942593 4.938896 3.454129 6.577795 5.191901 3.912788 2.162775 7.905545 5.831792 3.427402 1.096381 2.179372 10.299613 7.995943 10.651260 7.936201 6.095086 6.707135 4.445349 5.981458 6.017317 6.877749 4.394922 6.043197 5.006384 2.458744 4.342323 0.000000 8.867303 8.863549 7.751077 7.752457 5.380165 6.264676 6.264746 3.969921 6.694865 6.695926 3.452323 3.452279 7.710904 7.710485 2.186661 2.186639 1.094709 10.015950 10.010490 10.070127 10.054559 6.055356 7.236782 6.055052 7.236560 5.904584 7.292114 5.905945 7.294517 4.335659 4.335781 2.522170 2.522151 0.000000 2.124538 9.512117 2.445206 9.792022 6.266016 4.845402 7.056117 7.082998 4.047495 7.976607 6.796879 8.473969 2.583373 9.103705 7.953041 9.414693 9.204672 1.104240 10.778381 2.189661 12.003116 4.784555 4.746245 7.811190 6.516696 4.668190 4.371547 8.537579 7.534922 5.848428 8.944122 7.997965 10.457602 10.110835 0.000000 2.056587 9.810980 3.758467 9.883445 6.798033 5.526318 7.348159 7.718520 4.439952 8.433453 7.634552 9.006492 3.282848 9.359436 8.819882 10.020099 9.956841 1.101623 10.933672 2.197795 12.263133 5.796952 5.365786 7.948804 6.629440 5.065490 4.323011 9.131663 8.117614 6.819371 9.343830 8.973897 10.998497 10.887937 1.810942 0.000000 9.513977 2.124434 9.798454 2.447483 6.269601 7.059413 4.849678 7.085718 7.985210 4.048440 8.476161 6.799220 9.109569 2.584571 9.416266 7.954587 9.206002 10.777317 1.104239 12.005164 2.189585 7.811192 6.519196 4.789506 4.752624 8.548146 7.547132 4.668389 4.370890 8.946688 5.850862 10.458972 7.999190 10.111801 10.825359 10.810010 0.000000 9.819464 2.056456 9.895049 3.759591 6.803517 7.355339 5.533365 7.720089 8.447132 4.440383 9.007113 7.633510 9.371039 3.283487 10.018182 8.816200 9.953061 10.939152 1.101623 12.271434 2.197800 7.950894 6.638090 5.803369 5.378961 9.145110 8.136837 5.060358 4.323370 9.346090 6.818261 10.996356 8.968623 10.882804 10.816605 10.965671 1.810964 0.000000 3.446849 11.743489 4.161674 11.700602 8.023817 6.741400 8.914639 8.601033 5.558200 10.049869 8.097121 9.933861 4.205488 11.173110 9.019342 10.684498 10.288959 2.169792 12.986400 1.105860 14.211067 6.696357 6.901893 9.479886 8.419257 5.779090 5.786416 10.549210 9.767837 7.148312 10.502370 8.867997 11.718068 11.061089 2.553191 2.539979 12.917270 13.102381 0.000000 2.799686 10.825467 2.894293 10.651017 6.692389 5.487770 7.753700 7.084186 4.314207 8.908894 6.443515 8.409755 3.047744 10.136862 7.286218 9.056727 8.573859 2.181530 12.144137 1.102903 13.255621 5.341343 5.875911 8.291144 7.438276 4.327518 4.773190 9.274405 8.708163 5.488506 9.073736 7.093377 10.102418 9.313284 2.513666 3.110433 12.110474 12.376441 1.788300 0.000000 2.725839 11.067973 4.037863 10.704603 7.153683 6.063431 7.986262 7.672886 4.644277 9.290268 7.271270 8.897554 3.627209 10.339751 8.169188 9.631644 9.321289 2.183925 12.263020 1.103611 13.468854 6.230762 6.362561 8.382779 7.508912 4.702067 4.692231 9.789922 9.192486 6.464920 9.422415 8.122695 10.608142 10.094405 3.107037 2.551086 12.076791 12.492974 1.790008 1.796157 0.000000 11.744023 3.446819 11.704687 4.159737 8.021708 8.914669 6.740761 8.594601 10.054182 5.556754 9.926477 8.087479 11.176435 4.204369 10.674060 9.006469 10.276100 12.985066 2.169707 14.212670 1.105867 9.476169 8.421793 6.692999 6.906099 10.552820 9.776243 5.773439 5.788208 10.496966 7.138677 11.707448 8.853037 11.046547 12.917145 13.096225 2.554083 2.538890 15.121265 14.220682 14.362462 0.000000 10.819621 2.801247 10.650798 2.888286 6.686833 7.750188 5.482675 7.075186 8.907042 4.313085 8.400557 6.431332 10.134627 3.045804 9.045266 7.271820 8.560213 12.137200 2.181577 13.252295 1.102880 8.285762 7.437415 5.331507 5.873957 9.271847 8.708325 4.324545 4.777511 9.066392 5.475483 10.091172 7.077081 9.298610 12.104965 12.364478 2.512730 3.110464 14.215974 13.162499 13.374249 1.788342 0.000000 11.065261 2.724843 10.705561 4.031150 7.146748 7.982861 6.058481 7.659512 9.290111 4.639080 8.883076 7.253119 10.339530 3.622383 9.612882 8.146692 9.299011 12.259112 2.183806 13.468294 1.103617 8.375449 7.510140 6.221423 6.364298 9.787215 9.196593 4.689284 4.693829 9.410862 6.446705 10.589333 8.097451 10.069981 12.074149 12.484343 3.106858 2.551864 14.360340 13.376990 13.726453 1.789955 1.796238 0.000000 C16H23NO4 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 0 270.17549999999983 AuxInfo=1/0/N:20,21,18,19,17,15,16,11,12,9,10,6,7,8,13,14,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,18.1,19.1/rA:44OOO1O1NCCC3CCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s8;s8;s1s3s9;s2s4s10;s11;s12;s15s16;s1;s2;s18;s19;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3291902 0.1291367 0.0970884 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= 14878 NPrTT= 75201 LenC2= 12026 LenP2D= 36898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.06D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 242 242 242 242 242 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -977.444328432499 -977.350167208305 0.094161224194 -977.689124057959 -0.338956849653 -977.632678889032 0.056445168927 -977.854295830487 -0.221616941456 -977.904563009277 -0.050267178789 -977.905302667864 -0.000739658587 -977.905835585901 -0.000532918038 -977.905854542763 -0.000018956862 -977.905693099403 0.000161443361 -977.905692726624 0.000000372778 -977.905693416101 -0.000000689477 -977.905693492926 -0.000000076825 -977.905693540679 -0.000000047753 -977.905693542351 -0.000000001673 -977.905693542419 -0.000000000068 -977.905693542408 0.000000000011 -977.905693542 17 9.731232607646e+02 -5.490668120692e+03 1.935184100264e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795770. IVT= 218746 IEndB= 218746 NGot= 939524096 MDV= 398215495 LenX= 398215495 LenY= 398149518 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= 32896 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549590041. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 3.92D+02 1.25D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.22D+02 2.72D+00. 132 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 3.80D-01 1.01D-01. 132 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 9.63D-05 9.78D-04. 75 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 2.13D-08 1.56D-05. 7 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 3.19D-12 1.17D-07. 1 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.40D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 611 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.971 0.151 233.652 13.766 -0.053 136.360 340.800 0.197 399.903 53.476 -0.218 272.054 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3607.800S Mon Mar 5 23:00:54 2018 -18.80780 -18.80778 -18.76271 -18.76267 -14.02060 -10.03130 -10.03125 -9.95874 -9.95870 -9.94250 -9.94200 -9.94195 -9.91637 -9.91631 -9.89663 -9.89661 -9.89627 -9.89626 -9.89206 -9.89204 -9.88712 -1.00760 -1.00755 -0.93097 -0.93093 -0.87049 -0.75965 -0.73278 -0.71811 -0.69897 -0.69077 -0.66484 -0.65883 -0.62394 -0.59777 -0.57715 -0.57202 -0.53543 -0.51247 -0.50005 -0.49855 -0.47841 -0.46541 -0.44841 -0.44173 -0.43277 -0.42822 -0.42346 -0.41051 -0.40818 -0.40070 -0.39749 -0.38962 -0.38808 -0.37673 -0.37246 -0.36635 -0.36175 -0.35729 -0.35405 -0.35245 -0.34316 -0.33255 -0.32912 -0.32463 -0.32011 -0.31580 -0.30761 -0.30516 -0.29614 -0.29560 -0.28757 -0.25919 -0.25915 -0.24984 -0.23160 -0.23059 -0.21558 -0.16290 -0.05065 -0.04985 -0.02751 -0.01204 0.04938 0.05118 0.07550 0.07959 0.08258 0.09465 0.09513 0.10125 0.10272 0.10621 0.11843 0.12018 0.12379 0.12618 0.13029 0.13751 0.13775 0.14561 0.14948 0.15108 0.15232 0.15758 0.16253 0.16267 0.16886 0.17451 0.17811 0.19110 0.19156 0.19290 0.19411 0.20269 0.20465 0.20900 0.21079 0.21822 0.23285 0.23960 0.25194 0.25449 0.25521 0.25548 0.26434 0.26740 0.26913 0.27136 0.27887 0.28181 0.29723 0.30182 0.30227 0.30993 0.31080 0.31259 0.32825 0.33800 0.34697 0.34796 0.35769 0.36219 0.37190 0.37415 0.38217 0.38775 0.39052 0.39432 0.40478 0.41061 0.42088 0.42317 0.42820 0.43384 0.43787 0.44566 0.44602 0.45453 0.45894 0.47289 0.48257 0.50185 0.50473 0.50536 0.52055 0.52286 0.54310 0.55073 0.55703 0.56924 0.62583 0.63425 0.63817 0.66568 0.66920 0.68549 0.68608 0.69593 0.70927 0.72962 0.77687 0.78801 0.79466 0.80242 0.80520 0.81851 0.82383 0.85152 0.86509 0.86605 0.89610 0.90505 0.91156 0.91307 0.91626 0.92308 0.93222 0.96233 0.97928 0.98610 0.99664 1.01333 1.01695 1.03382 1.03839 1.05634 1.06070 1.07532 1.08010 1.08232 1.08644 1.09840 1.11235 1.12058 1.12769 1.13584 1.15436 1.17595 1.19205 1.21757 1.22945 1.23317 1.26004 1.30543 1.32866 1.37416 1.37663 1.50968 1.52194 1.55507 1.67349 1.67464 1.71507 1.72308 22.30585 22.38711 22.39961 22.48286 22.48362 22.54147 22.56827 22.57128 22.57530 22.60966 22.60976 22.64679 22.65137 22.66038 22.69914 22.78843 31.56383 41.49961 41.50143 41.54407 41.54731 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 O O 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 H H H -0.263150 -0.263180 -0.255388 -0.255390 -0.141946 -0.456979 -0.457171 0.446532 -0.502294 -0.502410 -0.375846 -0.375981 0.268241 0.268443 -0.241599 -0.241482 -0.270566 -0.263133 -0.263145 -0.664178 -0.664345 0.259144 0.231057 0.259251 0.231121 0.266016 0.248808 0.266197 0.248854 0.243514 0.243406 0.220688 0.220666 0.225911 0.234949 0.223925 0.234857 0.223913 0.218277 0.249400 0.228558 0.218306 0.249590 0.228558 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 O O O O N C C C C C C C C C C C C C C C C -0.263150 -0.263180 -0.255388 -0.255390 -0.141946 0.033222 0.033202 0.446532 0.012531 0.012641 -0.132332 -0.132575 0.268241 0.268443 -0.020911 -0.020816 -0.044655 0.195741 0.195625 0.032057 0.032109 0.00000 2.13358840e-03 -1.28615176e+00 -1.93173186e-03 2.37971312e+02 1.50873543e-01 2.33652364e+02 1.37661157e+01 -5.29102381e-02 1.36359540e+02 -6.9221 -6.0209 -4.7420 -0.0009 -0.0004 0.0006 15.0944 22.4497 24.5111 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9469 21.9138 24.4363 25.8207 28.3072 48.8160 58.1315 65.1175 76.7912 86.5411 117.0996 119.0610 154.3953 168.8280 185.5076 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