Gaussian 09 GINC-KIMIK2068 CBGUSER 000206161 EM64L-G09RevD.01 15-Nov-2017 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 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-26897.inp" -scrdir="/scratch/" chk=000206161.chk nprocshared=4 mem=3GB #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 000206161 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 1.3354 1.3732 1.4552 1.2131 1.5045 1.5081 1.4876 1.5638 1.5559 1.1114 1.5471 1.5589 1.109 1.552 1.5182 1.1209 1.5439 1.5137 1.1259 1.1021 1.1134 1.5451 1.0995 1.1019 1.1009 1.0997 1.4062 1.4034 1.103 1.1023 1.0994 1.3965 1.0898 1.3968 1.0943 1.3975 1.0882 1.3969 1.0881 1.0934 1.0949 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 115.8483 101.3373 113.2862 113.6902 105.2928 105.8499 111.95 111.4801 109.7469 112.2651 105.2839 105.4146 111.5492 112.0711 110.2601 111.9809 110.4308 106.5015 108.7039 116.7064 108.2713 105.9253 110.8893 111.9603 106.1267 113.9874 106.7036 106.6218 111.1695 110.5847 108.1802 110.3108 109.3638 107.1143 104.5963 112.3704 110.3669 112.1914 111.2607 106.1621 104.6008 110.7363 111.8587 111.2745 112.154 106.3242 118.5342 122.1417 119.3228 108.7415 108.6125 115.2829 106.9962 108.4442 108.4597 120.923 114.2261 124.8506 120.9628 120.0366 119.0006 120.9686 119.438 119.5811 117.8585 120.8397 121.3017 117.9133 120.7761 121.3102 118.4806 118.5477 122.9716 102.6086 109.5014 109.4497 112.0097 112.2771 110.6695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2.1311 -178.0449 177.7514 58.6332 -62.8454 -77.3623 40.8186 163.4389 160.4687 -81.3505 41.2698 77.4317 -41.2154 -162.973 -160.6799 80.673 -41.0846 -64.0102 179.8875 57.9781 -179.0059 64.8918 -57.0176 62.6666 -64.9621 -178.6917 -51.6563 -179.285 66.9855 -176.6771 55.6942 -58.0353 -24.8365 -146.7906 94.9235 89.1401 -32.814 -151.0999 -147.2561 90.7899 -27.4961 -62.9493 174.1583 57.1446 51.1386 -71.7538 171.2325 176.6033 53.7109 -63.3028 26.0769 -93.8926 147.7026 -87.9306 152.1 33.6951 147.5544 27.585 -90.8199 -46.5842 -175.1248 68.921 75.199 -53.3415 -169.2958 -165.4894 65.9701 -49.9842 106.9079 -73.276 -16.9119 162.9042 -137.4766 42.3394 47.0029 170.0527 -72.387 174.443 -62.5072 55.0532 -68.1432 54.9066 172.4669 -83.8755 96.5537 149.2388 -30.3321 31.7779 -147.793 -0.8008 118.8077 -122.232 121.2706 -119.1209 -0.1605 -119.9592 -0.3508 118.6096 -179.2351 0.8078 0.3481 -179.609 179.0028 -2.282 -0.5648 178.1504 0.0828 -179.8832 -179.9597 0.0743 0.3375 -179.9003 -178.3759 1.3863 179.7284 -0.32 -0.3058 179.6458 -179.9359 0.1125 0.3033 -179.6484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11768 LenP2D= 38422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.21D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00307 0.00350 0.00534 0.00741 0.00843 0.01112 0.01455 0.01596 0.02026 0.02040 0.02068 0.02092 0.02113 0.02127 0.02130 0.02130 0.02132 0.02276 0.02747 0.03071 0.03552 0.03775 0.04087 0.04352 0.04367 0.04657 0.04834 0.05087 0.05257 0.05347 0.05375 0.05705 0.05901 0.05948 0.06146 0.06735 0.06813 0.06941 0.06947 0.07445 0.07920 0.08287 0.08533 0.08861 0.09821 0.10165 0.10588 0.11468 0.12338 0.14948 0.15459 0.15925 0.15990 0.16000 0.16001 0.16001 0.16011 0.16015 0.16031 0.16126 0.16455 0.17996 0.19314 0.21988 0.22294 0.23489 0.24307 0.24920 0.24996 0.25032 0.25232 0.25279 0.25613 0.26215 0.26880 0.27492 0.27984 0.28623 0.29233 0.29962 0.31070 0.31431 0.31578 0.32167 0.32537 0.32764 0.33073 0.33354 0.33427 0.33469 0.33477 0.33588 0.33737 0.33749 0.33875 0.34064 0.34280 0.34414 0.34485 0.34646 0.34945 0.35037 0.35189 0.38047 0.41391 0.41840 0.45205 0.45563 0.46198 0.47483 0.49481 0.52599 0.92811 RFO step: Lambda=-2.77055415D-08. 1 2 0.00055730 0.00000025 0.00000018 0.00000004 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 2.67010 2.62534 2.80268 2.37140 2.82638 2.83424 2.79810 2.95765 2.97026 2.08329 2.92947 2.97264 2.08670 2.95607 2.88950 2.09480 2.92949 2.89654 2.09976 2.09339 2.08581 2.95915 2.08812 2.08685 2.08708 2.08759 2.68450 2.67791 2.08654 2.08727 2.11007 2.66704 2.07343 2.66980 2.06596 2.65464 2.06719 2.65250 2.06753 2.07694 2.08415 2.08372 2.01437 1.76899 1.98912 1.99746 1.86235 1.83938 1.92836 1.95918 1.89607 1.97489 1.87698 1.83026 1.91674 1.96134 1.91097 1.96387 1.91986 1.86082 1.87743 2.05461 1.90637 1.83618 1.93371 1.98509 1.81546 2.01727 1.85708 1.83550 1.93714 1.91920 1.87603 1.91417 1.92280 1.89371 1.81344 1.95828 1.91846 1.96569 1.94082 1.86821 1.81041 1.92884 1.95134 1.93647 1.96586 1.87197 2.07751 2.14483 2.06042 1.90186 1.90322 2.00342 1.88249 1.88581 1.88356 2.13856 1.99782 2.14681 2.12467 2.08853 2.06998 2.11868 2.09198 2.07245 2.05896 2.12666 2.09755 2.06560 2.12345 2.09413 2.07190 2.07331 2.13797 1.82822 1.91887 1.92510 1.94258 1.94105 1.90706 0.02008 -3.11833 -3.09495 1.09944 -1.00477 -1.32864 0.75733 2.89639 2.79993 -1.39729 0.74177 1.31649 -0.77445 -2.88851 -2.81779 1.37446 -0.73960 -1.10006 3.13239 1.01711 -3.12512 1.10733 -1.00795 1.10214 -1.14406 -3.10637 -0.90447 3.13252 1.17020 -3.10178 0.93521 -1.02711 -0.44650 -2.57479 1.63175 1.57404 -0.55426 -2.63090 -2.55539 1.59950 -0.47714 -1.07498 3.08704 1.02875 0.93051 -1.19065 3.03424 3.12632 1.00516 -1.05314 0.49225 -1.58425 2.61511 -1.54144 2.66524 0.58142 2.57497 0.49847 -1.58536 -0.81425 -3.12133 1.17478 1.32110 -0.98599 -2.97306 -2.87109 1.10501 -0.88207 2.03588 -1.10250 -0.12932 3.01548 -2.25674 0.88806 0.80314 2.92724 -1.27267 3.09365 -1.06543 1.01784 -1.15948 0.96462 3.04789 -1.06636 2.10688 2.95092 -0.15902 0.90872 -2.20123 -0.02819 2.04307 -2.14131 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0.00001 -0.00004 0.00004 0.00000 -0.00002 -0.00002 0.00004 0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00005 -0.00006 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00007 0.00006 0.00000 -0.00001 -0.00004 0.00005 0.00002 -0.00009 0.00008 -0.00004 0.00003 0.00001 -0.00007 0.00005 0.00002 -0.00004 -0.00004 0.00008 -0.00001 -0.00008 0.00003 -0.00003 0.00008 0.00002 -0.00019 -0.00005 0.00202 0.00210 0.00212 0.00013 0.00003 -0.00002 0.00007 -0.00004 -0.00009 0.00005 0.00005 0.00007 0.00016 0.00016 0.00018 0.00011 0.00013 0.00011 0.00002 0.00004 0.00002 -0.00023 -0.00033 -0.00028 -0.00026 -0.00036 -0.00031 -0.00001 -0.00011 -0.00006 -0.00008 -0.00005 -0.00012 0.00003 0.00005 -0.00002 -0.00017 -0.00014 -0.00021 -0.00018 -0.00012 -0.00015 -0.00018 -0.00013 -0.00015 -0.00023 -0.00018 -0.00020 -0.00010 -0.00009 -0.00013 -0.00008 -0.00007 -0.00011 -0.00005 -0.00004 -0.00008 0.00016 0.00027 0.00005 0.00035 0.00046 0.00024 0.00036 0.00046 0.00024 -0.00104 -0.00090 -0.00118 -0.00105 -0.00121 -0.00108 0.00007 0.00008 0.00009 -0.00008 -0.00007 -0.00006 -0.00006 -0.00005 -0.00003 -0.00080 -0.00075 -0.00067 -0.00062 -0.00053 -0.00048 0.00009 0.00009 0.00010 0.00010 0.00009 0.00011 0.00012 0.00012 0.00013 0.00002 0.00000 -0.00003 -0.00005 -0.00003 -0.00004 0.00002 0.00001 0.00002 0.00000 0.00004 0.00002 0.00000 0.00003 0.00001 0.00004 -0.00004 0.00000 -0.00003 0.00002 0.00003 -0.00001 0.00001 -0.00004 2.67013 2.62524 2.80269 2.37138 2.82625 2.83421 2.79810 2.95774 2.97030 2.08331 2.92951 2.97266 2.08670 2.95612 2.88937 2.09479 2.92955 2.89651 2.09981 2.09337 2.08580 2.95913 2.08809 2.08685 2.08706 2.08757 2.68447 2.67792 2.08654 2.08727 2.11005 2.66708 2.07341 2.66983 2.06595 2.65461 2.06716 2.65248 2.06750 2.07692 2.08413 2.08369 2.01451 1.76901 1.98920 1.99748 1.86249 1.83941 1.92847 1.95902 1.89608 1.97478 1.87695 1.83027 1.91679 1.96135 1.91097 1.96383 1.91989 1.86094 1.87724 2.05460 1.90641 1.83616 1.93368 1.98500 1.81566 2.01727 1.85690 1.83562 1.93711 1.91925 1.87600 1.91412 1.92285 1.89372 1.81339 1.95832 1.91846 1.96567 1.94080 1.86825 1.81042 1.92883 1.95134 1.93645 1.96582 1.87201 2.07756 2.14477 2.06043 1.90187 1.90324 2.00342 1.88246 1.88580 1.88357 2.13849 1.99788 2.14681 2.12466 2.08848 2.07003 2.11870 2.09189 2.07252 2.05892 2.12669 2.09756 2.06554 2.12350 2.09415 2.07186 2.07327 2.13805 1.82821 1.91879 1.92513 1.94255 1.94113 1.90708 0.01989 -3.11838 -3.09293 1.10154 -1.00265 -1.32850 0.75735 2.89637 2.79999 -1.39734 0.74167 1.31654 -0.77440 -2.88844 -2.81763 1.37462 -0.73942 -1.09995 3.13252 1.01722 -3.12510 1.10737 -1.00792 1.10191 -1.14438 -3.10665 -0.90473 3.13216 1.16990 -3.10180 0.93510 -1.02717 -0.44657 -2.57484 1.63162 1.57407 -0.55420 -2.63092 -2.55555 1.59936 -0.47736 -1.07516 3.08692 1.02860 0.93033 -1.19078 3.03409 3.12609 1.00498 -1.05334 0.49215 -1.58435 2.61497 -1.54152 2.66517 0.58131 2.57492 0.49843 -1.58544 -0.81408 -3.12107 1.17483 1.32145 -0.98553 -2.97282 -2.87074 1.10546 -0.88183 2.03484 -1.10341 -0.13050 3.01443 -2.25795 0.88699 0.80321 2.92732 -1.27258 3.09357 -1.06551 1.01778 -1.15954 0.96457 3.04786 -1.06716 2.10613 2.95025 -0.15965 0.90819 -2.20171 -0.02810 2.04316 -2.14121 2.09528 -2.11665 -0.01783 -2.09095 -0.01969 2.07913 -3.12434 0.01273 -0.01291 3.12417 3.11848 -0.03650 0.00829 3.13649 0.00787 -3.13975 -3.12925 0.00632 0.00109 3.14127 -3.12726 0.01292 3.13901 0.00210 0.00333 -3.13358 3.13979 -0.00649 -0.00041 3.13650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000007 0.002763 0.000557 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.054684e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 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 1.413 1.3893 1.4831 1.2549 1.4957 1.4998 1.4807 1.5651 1.5718 1.1024 1.5502 1.5731 1.1042 1.5643 1.5291 1.1085 1.5502 1.5328 1.1111 1.1078 1.1038 1.5659 1.105 1.1043 1.1044 1.1047 1.4206 1.4171 1.1042 1.1045 1.1166 1.4113 1.0972 1.4128 1.0933 1.4048 1.0939 1.4036 1.0941 1.0991 1.1029 1.1027 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 115.4147 101.3558 113.9685 114.4462 106.7045 105.3889 110.4866 112.2529 108.6368 113.1526 107.543 104.8661 109.8209 112.3768 109.4904 112.5215 109.9996 106.6172 107.5689 117.7205 109.2269 105.2052 110.7932 113.7374 104.018 115.5812 106.4028 105.1663 110.9898 109.9618 107.4888 109.6741 110.1681 108.5014 103.9022 112.2014 109.9194 112.6255 111.2006 107.0406 103.7286 110.5145 111.8036 110.9514 112.6353 107.2562 119.0328 122.8899 118.0534 108.9684 109.0464 114.7876 107.8589 108.049 107.9202 122.5302 114.4665 123.003 121.7344 119.6637 118.6014 121.3915 119.8618 118.7424 117.9697 121.8487 120.1808 118.3503 121.6649 119.9847 118.7111 118.7917 122.4966 104.7492 109.9431 110.3001 111.3016 111.2138 109.2664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.1503 -178.6669 -177.3273 62.9934 -57.569 -76.1253 43.3917 165.9508 160.424 -80.059 42.5001 75.4292 -44.3729 -165.4993 -161.4473 78.7506 -42.3757 -63.0288 179.4727 58.2762 -179.0562 63.4453 -57.7512 63.1477 -65.5496 -177.982 -51.8226 179.4801 67.0477 -177.7192 53.5835 -58.8488 -25.5825 -147.5249 93.4921 90.1859 -31.7565 -150.7395 -146.4128 91.6448 -27.3383 -61.5921 176.8743 58.9428 53.3141 -68.2194 173.849 179.125 57.5914 -60.3402 28.2039 -90.771 149.8345 -88.3178 152.7072 33.3127 147.5351 28.5602 -90.8343 -46.6528 -178.8392 67.3097 75.6935 -56.4928 -170.344 -164.5015 63.3121 -50.539 116.6475 -63.1687 -7.4095 172.7744 -129.3015 50.8823 46.0164 167.7184 -72.9188 177.2531 -61.0449 58.3179 -66.4336 55.2684 174.6312 -61.0979 120.7152 169.0754 -9.1114 52.0659 -126.1209 -1.615 117.0593 -122.6879 120.0452 -121.2804 -1.0276 -119.8095 -1.1351 119.1176 -179.0126 0.7293 -0.7378 179.0041 178.6774 -2.0892 0.4738 179.7072 0.4496 -179.8945 -179.295 0.3609 0.0623 179.9799 -179.1795 0.7381 179.8544 0.12 0.1925 -179.5419 179.8949 -0.371 -0.0241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5.856012 0.000000 6.956132 2.251513 0.000000 8.230159 3.172390 3.608367 0.000000 7.895305 3.359835 3.071241 1.504513 0.000000 7.919121 3.760739 4.707492 1.508106 2.330243 0.000000 6.375809 2.429338 2.425209 2.439266 1.563773 2.895699 0.000000 5.621558 2.809334 3.743546 2.923177 2.559040 2.549954 1.552047 0.000000 6.424685 3.008845 4.451095 2.428556 2.887330 1.547079 2.549770 1.543911 0.000000 8.443100 4.690353 4.521904 2.441950 1.555916 2.455951 2.578402 2.959064 3.245860 0.000000 8.470584 4.893504 5.377915 2.440136 2.453526 1.558880 3.260014 2.964455 2.576043 1.545076 0.000000 4.108488 2.930661 4.110496 4.259629 3.913421 3.918303 2.541134 1.513722 2.564217 4.408658 4.423242 0.000000 9.696328 4.368371 4.487577 1.487564 2.499185 2.507985 3.781854 4.391792 3.773305 3.135307 3.130754 5.747155 0.000000 6.314345 1.373181 1.213102 2.856206 2.469656 3.706720 1.518249 2.613800 3.267435 3.874062 4.485227 3.062569 4.028647 0.000000 3.608254 4.085735 4.779735 5.365100 4.704868 5.028943 3.296733 2.510408 3.797889 4.975321 5.193782 1.406155 6.833308 3.943413 0.000000 3.609144 2.729188 4.457590 4.768473 4.777472 4.461809 3.456094 2.553703 2.974722 5.489446 5.321253 1.403430 6.207397 3.436706 2.424828 0.000000 2.348617 4.869343 5.637610 6.626159 6.028243 6.297370 4.550820 3.807439 4.948762 6.369875 6.553071 2.438853 8.105629 4.915105 1.396488 2.812053 0.000000 2.348944 3.790178 5.366719 6.147551 6.086850 5.848205 4.670317 3.836336 4.340235 6.784323 6.655216 2.436846 7.579472 4.515851 2.810997 1.396829 2.455443 0.000000 1.335374 4.714146 5.867353 6.921609 6.583383 6.604573 5.081828 4.286278 5.128310 7.122371 7.147887 2.773120 8.395558 5.122665 2.393126 2.393621 1.397486 1.396921 0.000000 6.311191 1.455177 2.645082 4.240408 4.556619 5.000756 3.765155 4.256904 4.342376 5.997534 6.232158 4.178095 5.161278 2.396993 5.233911 3.649379 5.770999 4.367595 5.370061 0.000000 8.534837 3.774046 2.804252 2.179179 1.111397 3.329218 2.203405 3.521763 3.945211 2.228557 3.388260 4.733327 2.665048 2.667624 5.417603 5.563113 6.686201 6.807761 7.261615 4.737390 0.000000 8.582095 4.407264 5.559044 2.175519 3.322543 1.109002 3.951148 3.512706 2.193532 3.387375 2.225795 4.745783 2.667818 4.577354 5.926913 5.072069 7.127713 6.424437 7.303328 5.489958 4.218005 0.000000 6.303482 3.229261 2.629069 3.420031 2.196808 3.849897 1.120892 2.180845 3.494011 2.869905 3.862336 2.825860 4.638372 2.120229 3.084851 3.936545 4.300513 4.956350 5.069517 4.441642 2.515879 4.943394 0.000000 6.015714 3.910279 4.536359 3.436971 2.826389 2.823547 2.155764 1.125921 2.156529 2.615790 2.625785 2.129346 4.788730 3.518537 2.590672 3.378562 3.959532 4.520423 4.711755 5.359215 3.797912 3.796846 2.394546 0.000000 6.356390 3.916307 5.491554 3.406760 3.863550 2.192517 3.503310 2.186238 1.102130 3.902116 2.927502 2.849955 4.628430 4.290018 3.948362 3.156396 4.983884 4.373132 5.120547 5.192471 4.955452 2.500448 4.317128 2.452050 0.000000 6.281502 2.371449 4.221326 2.611290 3.351254 2.169776 2.892693 2.182469 1.113381 4.081644 3.518239 2.782950 3.880207 3.061657 4.168944 2.682304 5.143616 4.017393 5.044707 3.514787 4.266778 2.530611 3.928944 3.084644 1.782279 0.000000 8.026690 5.027794 4.752477 3.358666 2.220814 3.231832 2.674246 2.924652 3.625412 1.099516 2.208960 4.184478 4.204661 4.125860 4.444801 5.438159 5.820188 6.619518 6.743401 6.387791 2.803368 4.222006 2.572624 2.272202 4.155075 4.546500 0.000000 9.501876 5.535446 5.080318 2.990371 2.197338 3.215840 3.482335 4.048593 4.249977 1.101860 2.199095 5.490363 3.179731 4.628901 6.007737 6.562573 7.397381 7.860710 8.187236 6.745930 2.410806 3.967980 3.663845 3.692185 4.897153 5.028021 1.759971 0.000000 9.537989 5.791960 6.214557 2.982802 3.204345 2.203914 4.259479 4.052915 3.482140 2.198513 1.100861 5.506764 3.166970 5.398004 6.281776 6.346676 7.636075 7.689525 8.219879 7.056555 3.958424 2.414137 4.852543 3.703013 3.724237 4.330201 2.945160 2.344064 0.000000 8.073395 5.319595 5.969535 3.358121 3.235996 2.217203 3.644533 2.935399 2.676375 2.208637 1.099703 4.210490 4.200202 4.989718 4.815631 5.177453 6.126878 6.417485 6.787122 6.726686 4.228360 2.794638 4.111089 2.291671 2.654360 3.756095 2.375062 2.942759 1.761188 0.000000 10.008576 4.423358 4.107657 2.117484 2.770073 3.445991 3.998950 4.920415 4.524258 3.683723 4.036034 6.184421 1.102975 3.949299 7.224757 6.615498 8.456849 7.937384 8.736541 4.995613 2.497078 3.710746 4.748391 5.399387 5.481470 4.502966 4.679843 3.606931 4.134052 5.107841 0.000000 10.024811 4.657397 5.149069 2.115355 3.437111 2.784576 4.530254 4.920084 3.995112 4.045501 3.688925 6.189419 1.102337 4.624075 7.393265 6.445935 8.608580 7.800060 8.750798 5.300901 3.704742 2.511014 5.493965 5.404129 4.730550 3.911230 5.115577 4.153972 3.609091 4.683822 1.772712 0.000000 10.354525 5.295136 5.260338 2.195117 2.820151 2.823116 4.293286 4.842862 4.279545 2.915709 2.904942 6.299435 1.099421 4.816798 7.274669 6.919317 8.610165 8.308842 9.030954 6.189277 2.952405 2.944665 5.012255 4.999202 5.013183 4.614848 4.005028 2.643272 2.619968 3.992985 1.786782 1.786437 0.000000 4.490794 4.675015 4.978981 5.437581 4.541169 5.110262 3.299529 2.702569 4.121396 4.558387 4.953956 2.167771 6.841509 4.234492 1.089848 3.414749 2.147953 3.900842 3.381725 5.905578 5.198802 6.085362 2.817371 2.378380 4.300577 4.704611 3.833478 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2.611910 4.597838 4.752929 3.828950 5.444826 6.204089 4.877174 6.973117 7.423906 7.025036 0.000000 4.583074 3.152334 5.284308 4.724335 5.013724 4.116648 3.964252 2.814554 2.604698 5.626971 5.132815 2.178559 6.086905 4.081147 3.429605 1.093259 3.923002 2.162562 3.405732 4.113588 5.895956 4.481063 4.658121 3.605155 2.536352 2.209114 5.708738 6.695322 6.063281 4.956402 6.651802 6.165791 6.781045 4.343918 0.000000 2.649812 5.539047 6.216434 7.501845 6.674210 7.290614 5.203481 4.740301 6.054391 7.004325 7.434360 3.471734 8.939014 5.547090 2.194957 3.923605 1.093909 3.445629 2.171433 6.381183 7.172729 8.194691 4.715332 4.807173 6.183069 6.300036 6.318489 7.953036 8.525295 7.049592 9.196297 9.558988 9.393762 2.514054 5.016672 0.000000 2.646954 4.765408 6.786141 7.099798 7.150080 6.575563 5.818555 4.783553 5.033286 7.757602 7.430338 3.465617 8.501848 5.749976 3.915401 2.194511 3.444598 1.094089 2.168465 5.299802 7.928592 6.985605 6.181737 5.403031 4.843101 4.692403 7.598776 8.851803 8.416529 7.093983 8.961696 8.623537 9.213735 5.012416 2.513035 4.334371 0.000000 6.219863 2.058532 3.780546 5.043937 5.431139 5.520628 4.513428 4.684622 4.664209 6.801737 6.860602 4.424176 6.029166 3.306707 5.250884 4.014077 5.668015 4.533502 5.323165 1.099068 5.713616 5.868332 5.195346 5.790551 5.372834 3.740848 7.148617 7.619043 7.686420 7.251413 5.994659 6.058649 7.073444 5.895627 3.760445 6.530534 4.718325 0.000000 7.611747 2.128804 2.740300 4.263442 4.664549 5.188752 4.152452 4.847255 4.819217 6.191284 6.470916 5.084130 4.943828 2.738158 5.877905 5.116656 6.588274 5.913622 6.576763 1.102885 4.653300 5.562712 4.847704 5.894232 5.763997 4.017301 6.697341 6.804416 7.171518 7.107533 4.640041 5.048912 6.019346 6.235952 4.875889 7.380564 6.294330 1.817965 0.000000 6.363135 2.133121 2.657397 5.192119 5.141140 5.975757 4.147109 4.811911 5.267108 6.603506 7.072275 4.586572 6.150735 2.704279 5.011336 4.650759 5.451528 5.121003 5.479312 1.102656 5.136303 6.567759 4.513729 5.823828 6.142509 4.604387 6.828691 7.322663 7.944378 7.533403 5.876790 6.457899 7.133998 5.398115 4.767354 6.100978 5.572717 1.816823 1.798537 0.000000 0.6173499 0.2150278 0.1902193 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. 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= 11712 LenP2D= 38027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.44D-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 -925.187094380961 -925.220377203726 -0.033282822765 -925.451965183360 -0.231587979635 -925.375435819713 0.076529363647 -925.531530025988 -0.156094206275 -925.539520451904 -0.007990425916 -925.540286581175 -0.000766129271 -925.540432238915 -0.000145657740 -925.540436695719 -0.000004456804 -925.540431017657 0.000005678062 -925.540434455298 -0.000003437641 -925.540433783031 0.000000672267 -925.540434635700 -0.000000852668 -925.540434659935 -0.000000024236 -925.540434661443 -0.000000001508 -925.540434661485 -0.000000000041 -925.540434661484 0.000000000001 -925.540434661 17 9.217924108954e+02 -5.483284602123e+03 1.975312960729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18605550e+00 6.53724654e-01 -4.96027201e-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 0.060089306 -0.008628200 -0.003096829 -0.001170719 0.010573225 -0.009543480 -0.014864902 -0.041644166 0.046994939 -0.011970459 0.002445306 0.002393722 0.002292092 -0.003816370 -0.000315434 0.005255946 -0.006106440 -0.001472867 -0.001369655 0.003442696 0.012664891 -0.004843188 0.008504464 -0.001206570 -0.000442197 -0.004249676 -0.008865296 -0.003814246 0.001827510 0.007101429 -0.003394449 0.006163870 -0.004441157 -0.007029050 0.006846173 0.001567749 0.007747258 -0.008081429 -0.002858401 0.010697429 0.036133653 -0.027599758 -0.002270561 0.001361054 0.002076444 -0.003047029 -0.003102740 -0.009788414 0.001955239 0.001252013 0.003642059 -0.001533935 -0.001206764 -0.002117001 -0.037406582 0.005573030 0.002818209 0.000967388 -0.000174563 -0.004134763 0.002428913 0.000915386 -0.005725839 0.001100426 -0.003551454 0.003058553 -0.003565227 -0.002787954 -0.006125323 0.001014856 -0.009630346 -0.002144766 0.001796661 0.004093444 -0.000200195 -0.004978131 0.006244094 0.003143059 0.003014682 0.000627055 0.002430141 -0.002094545 -0.000707774 0.000395976 -0.002776147 0.000069444 -0.000485001 0.002727660 0.002224549 -0.001284390 -0.000384127 -0.000398937 0.001398664 -0.000641194 0.000689850 -0.001662312 -0.005507011 0.007413606 0.003071156 -0.002653108 0.003141401 0.002810362 0.003286017 0.002799404 0.000473448 0.004681566 0.000507835 0.001214224 0.004174346 -0.001534787 -0.001924739 0.002081298 -0.006204294 -0.004028007 -0.002723411 -0.005335895 -0.000061001 0.003168789 -0.005687273 0.001826520 0.060089306 0.010614901 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -925.555663280761 -925.555676523387 -0.000013242627 -925.555676320537 0.000000202850 -925.555676597271 -0.000000276734 -925.555676618703 -0.000000021432 -925.555676625156 -0.000000006453 -925.555676625221 -0.000000000065 -925.555676625223 -0.000000000002 -925.555676625 8 9.209830704983e+02 -5.432251287579e+03 1.950282507765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 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. Fock matrices will be formed incrementally for 20 cycles. (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 -24.266031 -18.801274 -18.750043 -13.988862 -10.020481 -9.983807 -9.944792 -9.932547 -9.927474 -9.921848 -9.917926 -9.917010 -9.914755 -9.913514 -9.912898 -9.912191 -9.910425 -9.900425 -9.897751 -9.891703 -1.093125 -1.001805 -0.921458 -0.858618 -0.789477 -0.745603 -0.702326 -0.698832 -0.686324 -0.671276 -0.651712 -0.619165 -0.597291 -0.573501 -0.558910 -0.529424 -0.521278 -0.511814 -0.482090 -0.476945 -0.457582 -0.441172 -0.427719 -0.426372 -0.418071 -0.411105 -0.407307 -0.396385 -0.393390 -0.389555 -0.383733 -0.382156 -0.367762 -0.364356 -0.358901 -0.356368 -0.343291 -0.339587 -0.337947 -0.325812 -0.319568 -0.310834 -0.305625 -0.298832 -0.296107 -0.287529 -0.281564 -0.279500 -0.270111 -0.249558 -0.233988 -0.219374 -0.211088 -0.169971 -0.046487 -0.037912 -0.033631 0.044032 0.053214 0.062928 0.078524 0.088916 0.091904 0.094118 0.098387 0.101060 0.105119 0.114595 0.115300 0.126610 0.137280 0.138607 0.144586 0.148258 0.152238 0.157626 0.158795 0.163450 0.169517 0.172284 0.177223 0.186459 0.189352 0.196029 0.200311 0.201697 0.206336 0.209722 0.218322 0.227218 0.233539 0.240004 0.246943 0.249234 0.268844 0.273490 0.279137 0.282662 0.288860 0.290339 0.295202 0.302300 0.303874 0.309733 0.312222 0.326361 0.332230 0.345370 0.347389 0.355543 0.357690 0.360203 0.367475 0.375460 0.378665 0.394037 0.395206 0.403938 0.408484 0.417013 0.420432 0.429512 0.436488 0.444001 0.445979 0.452817 0.464922 0.468581 0.476740 0.481237 0.493658 0.498837 0.517588 0.519739 0.524007 0.534853 0.538584 0.560919 0.588309 0.600154 0.611727 0.628346 0.634469 0.650956 0.661549 0.713196 0.723225 0.744838 0.758397 0.772099 0.796285 0.816877 0.825058 0.848625 0.866491 0.878076 0.894528 0.901401 0.905968 0.910363 0.925002 0.932322 0.949225 0.955920 0.965790 0.972114 0.976836 0.989809 1.003908 1.035106 1.044754 1.061487 1.062647 1.077180 1.082366 1.088406 1.105377 1.110625 1.122561 1.126642 1.151086 1.165453 1.196574 1.208773 1.219373 1.228788 1.244113 1.261427 1.294618 1.310416 1.386919 1.410424 1.433128 1.475595 1.526370 1.568642 1.575238 1.701280 1.783194 1.939165 22.312060 22.438790 22.506573 22.521883 22.542531 22.568521 22.592506 22.598901 22.621213 22.635191 22.682812 22.688697 22.701122 22.713467 22.737413 22.779465 31.556119 41.517118 41.579931 52.997538 37.168046 29.115514 29.116849 22.048665 15.956241 15.957582 15.958441 15.958005 15.958487 15.955687 15.954653 15.956920 15.954345 15.954226 15.954552 15.957314 15.954364 15.957676 15.957753 15.956105 3.674426 2.487437 2.818168 1.597702 1.526137 1.508442 1.477944 1.547843 1.612952 1.650818 1.642793 1.522834 1.491447 1.534026 1.533777 1.580907 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2.169132 2.202873 1.921745 2.314666 2.418233 1.858465 1.859058 2.111878 1.895838 2.156060 2.109809 2.079264 2.067504 2.996374 2.634552 2.530478 2.075914 2.341310 2.382507 2.155569 2.322147 2.323796 2.388884 2.259899 2.307544 2.563100 2.557644 2.898511 2.879132 2.824702 3.141846 2.887461 2.889154 2.944535 2.820962 2.814389 2.809223 2.968702 3.031216 2.900642 2.904641 3.014470 2.927447 2.919719 2.879736 2.846402 2.791214 2.786286 2.771775 2.773965 2.873881 2.883977 2.718678 2.949536 2.777369 2.812048 2.928972 2.688998 2.856656 2.978206 2.707416 2.826460 2.793693 2.888975 3.149089 3.223201 2.999255 3.198897 4.128856 3.228638 5.072761 5.440307 6.401424 57.407124 57.408919 57.397264 57.400381 57.406028 57.408023 57.398746 57.411888 57.403810 57.403090 57.381428 57.390190 57.390899 57.398496 57.394501 57.381334 80.072287 105.849004 105.838665 135.434850 9.209830704983D+02 PT6287.300S 2017-11-15T04:34:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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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 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 0.91698 1.09880 1.39380 1.42410 0.35146 0.50804 0.50119 1.13241 0.85925 0.95285 0.89471 1.22031 1.05483 1.13965 0.42316 0.25786 0.32582 1.13252 0.85916 0.97387 0.86085 1.05519 1.19852 1.12570 0.37772 0.33415 0.34307 1.15949 0.83074 0.83640 0.78032 0.95635 1.10873 0.92221 0.11675 0.28718 0.07290 1.17442 0.81394 0.72987 0.61994 0.85292 0.88471 0.83132 0.06560 0.15641 0.07389 1.17442 0.81397 0.72968 0.61210 0.88364 0.79378 0.89209 0.06748 0.04312 0.13560 1.17433 0.81388 0.72371 0.64627 0.87683 0.83746 0.91208 0.04846 0.01582 0.18738 1.17428 0.81395 0.71633 0.64180 0.86223 0.89585 0.87434 -0.00380 0.13096 0.04570 1.17427 0.81410 0.72043 0.66953 0.85740 0.93640 0.87446 0.07115 0.22297 0.16175 1.17432 0.81419 0.72311 0.63327 0.92373 0.85297 0.87341 0.26193 0.10172 0.14125 1.17432 0.81421 0.72370 0.62814 0.92383 0.88879 0.83672 0.24906 0.15835 0.09011 1.17439 0.81383 0.75071 0.46135 0.89964 0.77490 0.90506 -0.12894 0.15013 -0.28438 1.17429 0.81429 0.73505 0.69392 0.79614 0.93453 0.94776 0.10131 0.21482 0.23655 1.17467 0.81375 0.80690 0.28180 0.72734 0.92119 0.77094 0.14581 0.03994 0.06636 1.17437 0.81402 0.74910 0.56189 0.91357 0.78050 0.92308 0.06164 0.24898 0.15805 1.17438 0.81398 0.75150 0.57217 0.91689 0.76720 0.92959 0.02810 0.22574 0.17710 1.17434 0.81412 0.74827 0.55122 0.92660 0.79255 0.91360 0.09858 0.24373 0.12739 1.17434 0.81411 0.74762 0.55210 0.92228 0.79493 0.91641 0.09485 0.25821 0.12700 1.17454 0.81398 0.78039 0.33250 0.67268 0.84585 0.96491 0.01154 0.17492 -0.08857 1.17437 0.81432 0.75161 0.67220 0.97457 0.68414 0.97037 0.19998 0.06264 0.20094 0.51698 0.20522 0.51974 0.24970 0.51250 0.23879 0.51565 0.26516 0.51378 0.28411 0.51074 0.25485 0.51490 0.26667 0.51582 0.24522 0.51635 0.25079 0.51464 0.26794 0.51244 0.25097 0.51309 0.25990 0.51234 0.29224 0.51667 0.25492 0.51790 0.23848 0.51031 0.23830 0.51051 0.23937 0.51353 0.25911 0.50986 0.24743 0.50948 0.24675 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 -0.211779 -0.260863 -0.260748 -0.071076 -0.203030 -0.145872 -0.236213 -0.151644 -0.502455 -0.499909 -0.487223 0.483305 -0.648651 0.251294 -0.385202 -0.356648 -0.390397 -0.401851 0.317254 -0.505131 0.277796 0.230569 0.248705 0.219184 0.202104 0.234406 0.218432 0.238961 0.232866 0.217419 0.236589 0.227005 0.195422 0.228409 0.243611 0.251392 0.250125 0.227360 0.242715 0.243770 0.00000 -1.19210063e+00 6.23491819e-01 -5.37219203e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0300 1.5848 -1.3655 3.6820 -126.8471 -116.2284 -113.6784 -6.5165 3.5763 9.1863 -7.9291 2.6896 5.2396 -6.5165 3.5763 9.1863 -81.5473 -26.6002 -1.9955 26.2913 3.4090 8.4350 38.2485 13.3156 -17.6927 0.1734 -5649.5134 -1502.3142 -819.7787 39.6939 144.2641 16.8427 92.0577 96.5968 66.9268 -1150.3022 -927.9584 -435.0238 36.8878 59.4025 0.1223 0 -925.5556766 8.803E-9 1.449E-5 -5.895112,1.9996219,3.8954902,-4.8448277,2.6588727,6.8297861 C01 [X(C16H20F1N1O2)] -1.1921006 0.6234918 -0.5372192 @ 0.000015461 0.000006817 -0.000016037 -0.000035060 0.000002460 0.000013315 0.000028615 0.000033552 -0.000034431 -0.000001567 0.000013075 0.000033712 -0.000014269 -0.000036252 -0.000039309 -0.000023463 -0.000014181 0.000016837 0.000012754 -0.000028121 0.000006570 0.000016740 0.000032660 0.000001766 0.000005038 -0.000004310 -0.000005483 0.000002418 0.000011832 0.000014076 0.000002103 -0.000010269 0.000009659 0.000007156 -0.000015505 0.000017160 0.000010414 -0.000000730 0.000005648 0.000004319 -0.000014331 0.000025706 -0.000025221 0.000009479 -0.000010934 -0.000009125 0.000003272 -0.000013647 0.000042346 0.000002462 -0.000007339 0.000022067 -0.000005146 -0.000031459 -0.000038937 0.000011689 -0.000000804 0.000025945 -0.000020158 -0.000000954 0.000003010 0.000007125 0.000013098 -0.000004955 0.000006279 0.000006580 0.000000644 0.000002408 -0.000001170 -0.000004248 0.000016495 -0.000015116 -0.000006841 -0.000003971 -0.000001631 -0.000007362 0.000002509 -0.000001281 -0.000000912 -0.000002285 -0.000001070 0.000001781 -0.000000182 0.000007463 -0.000002977 -0.000007203 0.000008031 -0.000006286 -0.000001318 0.000007230 0.000000934 -0.000007089 0.000008807 -0.000005144 -0.000009140 0.000011175 0.000001394 -0.000007926 0.000010723 -0.000000524 0.000002216 -0.000011339 -0.000016379 0.000001809 0.000005218 0.000002379 0.000003545 -0.000020177 -0.000005162 0.000007704 -0.000002865 0.000001426 0.000002992 0.000000851 0.000005593 0.000004735 -0.000005562 -0.000004109 0.000003006 -0.000003015 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-KIMIK2068 CBGUSER 000206161 EM64L-G09RevD.01 15-Nov-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-27684.inp" -scrdir="/scratch/" chk=000206161-Freq.chk nprocshared=4 mem=3GB #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 000206161 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| 0.000540 0.000091 0.124347 0.027380 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.071551e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1635.4300568803 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 5.983253 0.000000 7.394863 2.319438 0.000000 8.472012 3.388642 3.538049 0.000000 8.063124 3.473075 3.001411 1.495655 0.000000 8.098133 3.917743 4.656393 1.499814 2.317285 0.000000 6.549028 2.455133 2.450111 2.456074 1.565122 2.893726 0.000000 5.762444 2.839788 3.815946 2.951556 2.563455 2.554987 1.564286 0.000000 6.609803 3.136063 4.489223 2.460530 2.891233 1.550208 2.563572 1.550220 0.000000 8.566566 4.814997 4.482444 2.440328 1.571792 2.468961 2.604486 2.983034 3.265919 0.000000 8.615592 5.052034 5.358491 2.436092 2.470900 1.573053 3.298250 3.001445 2.595060 1.565916 0.000000 4.230539 2.962165 4.319748 4.346399 3.954495 3.957499 2.593606 1.532783 2.608563 4.435185 4.462173 0.000000 9.941748 4.601183 4.372671 1.480691 2.495741 2.505984 3.793058 4.412341 3.799357 3.121023 3.108066 5.826765 0.000000 6.575497 1.389269 1.254888 2.894396 2.481209 3.720198 1.529060 2.647684 3.308852 3.908128 4.533483 3.173464 4.060527 0.000000 3.703570 3.825971 4.666712 5.349319 4.610727 5.097752 3.163436 2.545768 3.907632 4.974488 5.311800 1.420578 6.800714 3.756950 0.000000 3.707926 3.185914 5.090030 5.029767 4.993330 4.518078 3.715336 2.591634 2.986001 5.565675 5.308234 1.417089 6.475845 3.922195 2.433037 0.000000 2.424230 4.668281 5.644983 6.663324 5.985411 6.388259 4.490486 3.860460 5.074530 6.383829 6.668961 2.473663 8.126633 4.824728 1.411335 2.829856 0.000000 2.424264 4.154987 6.006099 6.407036 6.288746 5.929533 4.899711 3.889338 4.393875 6.859307 6.664697 2.467754 7.854460 4.957539 2.821501 1.412796 2.462175 0.000000 1.412955 4.774949 6.219074 7.080642 6.673992 6.702916 5.179875 4.349570 5.233740 7.173607 7.218266 2.817585 8.555185 5.308833 2.413497 2.418586 1.404776 1.403642 0.000000 6.517985 1.483112 2.715325 4.452874 4.673452 5.164425 3.811791 4.320574 4.487135 6.131622 6.401009 4.270590 5.406387 2.428628 4.995010 4.223526 5.584347 4.900445 5.515188 0.000000 8.694493 3.845461 2.659840 2.146275 1.102428 3.303550 2.183515 3.512129 3.933751 2.246883 3.402431 4.763451 2.646143 2.639200 5.251360 5.827233 6.579803 7.054462 7.344692 4.811083 0.000000 8.764980 4.553902 5.469896 2.142874 3.298840 1.104233 3.933859 3.508796 2.182831 3.402706 2.241536 4.777961 2.648098 4.564255 6.018814 5.090513 7.241818 6.480527 7.403670 5.645117 4.177571 0.000000 6.455809 3.192764 2.664187 3.409134 2.173898 3.835642 1.108519 2.194967 3.502582 2.873826 3.889131 2.868616 4.617273 2.110912 2.908021 4.173656 4.203843 5.171290 5.150011 4.432037 2.477412 4.917896 0.000000 6.120863 3.915231 4.557710 3.409905 2.777212 2.801837 2.126897 1.111146 2.147247 2.588253 2.633481 2.115473 4.751421 3.513814 2.714736 3.285473 4.060632 4.464410 4.739396 5.395894 3.742777 3.784198 2.378400 0.000000 6.529968 4.047603 5.552104 3.430659 3.853799 2.191539 3.514349 2.187845 1.107773 3.890035 2.909128 2.878441 4.645095 4.343026 4.155367 2.997491 5.189053 4.303243 5.214105 5.358570 4.934757 2.506255 4.323019 2.441569 0.000000 6.531437 2.546028 4.288302 2.654710 3.363338 2.156352 2.915927 2.191198 1.103762 4.102879 3.524675 2.863890 3.920389 3.123857 4.247596 2.849557 5.266121 4.205173 5.213099 3.704979 4.261670 2.484211 3.947066 3.073554 1.794842 0.000000 8.098326 5.106758 4.749229 3.362941 2.236979 3.244412 2.700303 2.942454 3.639586 1.104987 2.237055 4.183137 4.196714 4.159241 4.439810 5.450745 5.815383 6.627318 6.747977 6.483046 2.829049 4.240616 2.587694 2.246887 4.133590 4.563317 0.000000 9.623128 5.661492 4.996247 2.972962 2.207437 3.229305 3.500816 4.072305 4.270274 1.104315 2.218631 5.518426 3.145430 4.648154 5.989166 6.658103 7.394287 7.951883 8.237752 6.877754 2.430466 3.986505 3.660003 3.671358 4.888163 5.046744 1.776428 0.000000 9.690822 5.954598 6.150639 2.951309 3.208116 2.216293 4.287314 4.090640 3.502008 2.215558 1.104437 5.550801 3.105522 5.427794 6.413311 6.331487 7.767233 7.697782 8.297790 7.226241 3.958183 2.436372 4.870822 3.722767 3.718035 4.328783 2.981480 2.360283 0.000000 8.194479 5.464437 5.999425 3.366386 3.264767 2.232883 3.701767 2.987849 2.696761 2.236962 1.104705 4.244268 4.184657 5.057625 5.021403 5.057034 6.304824 6.331167 6.837609 6.888557 4.256498 2.813061 4.168727 2.341052 2.623971 3.760819 2.416242 2.972449 1.778767 0.000000 10.279259 4.656202 3.970998 2.115285 2.766287 3.443613 4.010953 4.945105 4.556490 3.664836 4.017069 6.278026 1.104151 3.982103 7.142747 6.970327 8.440616 8.295082 8.919761 5.245957 2.472517 3.687775 4.723528 5.360200 5.507228 4.558151 4.667765 3.559287 4.073361 5.098495 0.000000 10.309093 4.923596 5.054068 2.116570 3.436254 2.782132 4.549561 4.948813 4.027437 4.032218 3.657034 6.287296 1.104535 4.669484 7.401725 6.723331 8.673817 8.096540 8.944933 5.590323 3.686198 2.481606 5.483482 5.377938 4.759383 3.959554 5.109178 4.119139 3.530555 4.656675 1.785264 0.000000 10.562665 5.523413 5.153482 2.196723 2.823781 2.831455 4.307139 4.859505 4.303643 2.885620 2.865941 6.359735 1.116603 4.855569 7.253460 7.120368 8.629860 8.517545 9.156258 6.434448 2.956352 2.954453 4.990018 4.953319 5.015536 4.653139 3.979803 2.590900 2.537821 3.955700 1.797200 1.796042 0.000000 4.583071 4.248244 4.547330 5.313737 4.309882 5.180652 2.993445 2.734994 4.252795 4.524335 5.128972 2.182822 6.689013 3.804985 1.097211 3.431391 2.162948 3.918609 3.404959 5.456960 4.837446 6.198198 2.392407 2.611910 4.597838 4.752929 3.828950 5.444827 6.204089 4.877174 6.973116 7.423906 7.025037 0.000000 4.583074 3.152334 5.284307 4.724334 5.013724 4.116648 3.964252 2.814553 2.604698 5.626971 5.132814 2.178559 6.086904 4.081147 3.429605 1.093259 3.923001 2.162562 3.405732 4.113588 5.895955 4.481063 4.658120 3.605154 2.536352 2.209113 5.708737 6.695321 6.063281 4.956402 6.651801 6.165790 6.781044 4.343918 0.000000 2.649813 5.539047 6.216434 7.501844 6.674211 7.290614 5.203481 4.740302 6.054391 7.004325 7.434360 3.471734 8.939014 5.547090 2.194957 3.923605 1.093909 3.445630 2.171433 6.381183 7.172728 8.194691 4.715332 4.807173 6.183069 6.300035 6.318488 7.953037 8.525295 7.049591 9.196297 9.558988 9.393762 2.514053 5.016672 0.000000 2.646954 4.765408 6.786140 7.099798 7.150080 6.575562 5.818555 4.783553 5.033285 7.757602 7.430338 3.465617 8.501847 5.749976 3.915400 2.194511 3.444597 1.094088 2.168465 5.299802 7.928591 6.985604 6.181736 5.403030 4.843102 4.692402 7.598775 8.851803 8.416528 7.093983 8.961695 8.623536 9.213735 5.012416 2.513035 4.334371 0.000000 6.219863 2.058532 3.780546 5.043937 5.431139 5.520628 4.513428 4.684622 4.664209 6.801737 6.860603 4.424177 6.029166 3.306707 5.250885 4.014078 5.668015 4.533502 5.323166 1.099068 5.713616 5.868333 5.195346 5.790551 5.372835 3.740848 7.148617 7.619044 7.686421 7.251414 5.994659 6.058649 7.073445 5.895628 3.760445 6.530534 4.718325 0.000000 7.611747 2.128803 2.740299 4.263441 4.664549 5.188751 4.152452 4.847255 4.819216 6.191284 6.470916 5.084130 4.943828 2.738158 5.877906 5.116657 6.588274 5.913622 6.576764 1.102885 4.653300 5.562712 4.847703 5.894231 5.763997 4.017301 6.697341 6.804416 7.171518 7.107533 4.640040 5.048912 6.019345 6.235952 4.875888 7.380564 6.294330 1.817965 0.000000 6.363135 2.133120 2.657396 5.192119 5.141140 5.975757 4.147109 4.811911 5.267107 6.603506 7.072275 4.586572 6.150735 2.704279 5.011336 4.650759 5.451527 5.121003 5.479312 1.102655 5.136302 6.567759 4.513728 5.823827 6.142509 4.604387 6.828691 7.322663 7.944378 7.533403 5.876789 6.457898 7.133998 5.398115 4.767353 6.100978 5.572717 1.816823 1.798537 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6173498 0.2150278 0.1902192 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= 11712 LenP2D= 38027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.44D-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 -925.215123845736 -925.210705267008 0.004418578728 -925.429375257362 -0.218669990354 -925.403167216495 0.026208040867 -925.539608539148 -0.136441322654 -925.554104528981 -0.014495989833 -925.555352563188 -0.001248034207 -925.555628438045 -0.000275874857 -925.555638383999 -0.000009945954 -925.555649354026 -0.000010970027 -925.555652414075 -0.000003060049 -925.555650793397 0.000001620678 -925.555652948376 -0.000002154979 -925.555653056226 -0.000000107850 -925.555653060827 -0.000000004602 -925.555653060902 -0.000000000075 -925.555653060874 0.000000000027 -925.555653061 17 9.209832328936e+02 -5.432251444928e+03 1.950282502093e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194710 IEndB= 194710 NGot= 402653184 MDV= 402532955 LenX= 402532955 LenY= 402474914 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. 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= 6.51D-01 8.46D-02. 120 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 3.58D-04 1.81D-03. 73 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 4.70D-08 2.11D-05. 4 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 5.23D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 2.09D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 559 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. 218.360 -6.965 143.991 3.189 -6.331 161.948 348.886 -8.536 232.200 15.432 -10.652 332.641 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5643S 2017-11-15T04:58:01.000+01:00 -24.26603 -18.80127 -18.75005 -13.98886 -10.02048 -9.98380 -9.94479 -9.93254 -9.92748 -9.92185 -9.91792 -9.91701 -9.91475 -9.91351 -9.91289 -9.91219 -9.91042 -9.90042 -9.89776 -9.89171 -1.09312 -1.00181 -0.92146 -0.85862 -0.78947 -0.74561 -0.70233 -0.69883 -0.68632 -0.67128 -0.65171 -0.61917 -0.59729 -0.57350 -0.55891 -0.52942 -0.52128 -0.51182 -0.48209 -0.47695 -0.45758 -0.44117 -0.42772 -0.42637 -0.41808 -0.41110 -0.40731 -0.39639 -0.39339 -0.38956 -0.38373 -0.38215 -0.36776 -0.36436 -0.35890 -0.35637 -0.34329 -0.33959 -0.33795 -0.32581 -0.31957 -0.31083 -0.30563 -0.29883 -0.29611 -0.28753 -0.28157 -0.27950 -0.27011 -0.24956 -0.23399 -0.21938 -0.21108 -0.16997 -0.04648 -0.03790 -0.03363 0.04404 0.05322 0.06293 0.07853 0.08892 0.09190 0.09412 0.09839 0.10107 0.10512 0.11460 0.11530 0.12660 0.13729 0.13862 0.14459 0.14826 0.15224 0.15763 0.15879 0.16346 0.16952 0.17228 0.17722 0.18646 0.18935 0.19604 0.20032 0.20170 0.20633 0.20973 0.21832 0.22721 0.23354 0.24001 0.24695 0.24922 0.26884 0.27349 0.27914 0.28267 0.28886 0.29035 0.29520 0.30231 0.30388 0.30977 0.31223 0.32637 0.33224 0.34537 0.34741 0.35555 0.35770 0.36022 0.36749 0.37547 0.37868 0.39405 0.39523 0.40394 0.40850 0.41703 0.42046 0.42953 0.43649 0.44400 0.44600 0.45282 0.46493 0.46860 0.47675 0.48125 0.49366 0.49884 0.51759 0.51976 0.52403 0.53485 0.53858 0.56093 0.58831 0.60015 0.61173 0.62834 0.63447 0.65095 0.66154 0.71322 0.72324 0.74484 0.75841 0.77213 0.79628 0.81686 0.82508 0.84861 0.86649 0.87808 0.89453 0.90141 0.90597 0.91037 0.92501 0.93233 0.94923 0.95592 0.96580 0.97212 0.97683 0.98981 1.00392 1.03511 1.04477 1.06150 1.06266 1.07718 1.08238 1.08841 1.10538 1.11064 1.12257 1.12665 1.15110 1.16545 1.19657 1.20877 1.21936 1.22878 1.24411 1.26143 1.29462 1.31042 1.38691 1.41043 1.43312 1.47560 1.52637 1.56862 1.57522 1.70129 1.78322 1.93917 22.31206 22.43879 22.50657 22.52188 22.54253 22.56852 22.59251 22.59890 22.62121 22.63519 22.68281 22.68870 22.70112 22.71346 22.73741 22.77947 31.55612 41.51712 41.57993 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 -0.211793 -0.260924 -0.260748 -0.071060 -0.202753 -0.145997 -0.236364 -0.151757 -0.502488 -0.499735 -0.487389 0.483390 -0.648722 0.251420 -0.385294 -0.356635 -0.390401 -0.401819 0.317257 -0.505151 0.277729 0.230600 0.248740 0.219210 0.202114 0.234406 0.218384 0.238910 0.232919 0.217454 0.236604 0.227022 0.195425 0.228440 0.243629 0.251402 0.250124 0.227357 0.242724 0.243769 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 -0.211793 -0.260924 -0.260748 -0.071060 0.074976 0.084603 0.012376 0.067452 -0.065968 -0.042441 -0.037016 0.483390 0.010329 0.251420 -0.156854 -0.113006 -0.138999 -0.151696 0.317257 0.208700 0.00000 1.18256458e+00 -6.40561053e-01 -5.38195774e-01 2.18360189e+02 -6.96502387e+00 1.43990577e+02 3.18937164e+00 -6.33124854e+00 1.61947652e+02 -14.5567 0.0006 0.0006 0.0007 6.8146 10.0704 25.4470 44.6815 53.3570 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 25.1633 44.6660 53.3323 72.1586 82.0930 104.5223 117.1703 149.0329 166.9579 184.1208 194.4789 208.7040 220.3295 265.2856 281.1352 297.7821 325.1642 344.6069 369.0807 382.2282 410.6384 432.6120 484.3695 493.2067 512.7660 569.7467 577.5915 622.5746 630.9087 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