Gaussian 09 GINC-KIMIK2132 CBGUSER 000028845 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.13509999999997 0 1 AuxInfo=1/0/N:10,11,8,12,13,4,6,7,9,3,5,2,1/E:(1,2)(4,5)/CRV:9.3,11.3/rA:36NCCCC3CCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s1s2;s3;s5;s9;s9;s1;s1;s2;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8271.inp" -scrdir="/scratch/" chk=000028845.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000028845 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 14 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 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 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 2 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 (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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 12 13 3 5 7 14 4 8 15 6 16 17 6 9 18 19 20 21 22 23 24 10 11 25 26 27 28 29 30 31 32 33 34 35 36 1.432 1.4734 1.4733 1.5423 1.5122 1.5296 1.0949 1.5327 1.5315 1.0957 1.5249 1.0973 1.0948 1.5026 1.3384 1.0941 1.0956 1.0985 1.097 1.0953 1.0951 1.0947 1.5014 1.5013 1.0959 1.095 1.0915 1.0951 1.0955 1.0926 1.0955 1.0958 1.0959 1.0939 1.0969 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 12 3 3 3 5 5 7 2 2 2 4 4 8 3 3 3 6 6 16 2 2 6 4 4 4 5 5 18 1 1 1 2 2 20 3 3 3 22 22 23 5 5 10 9 9 9 25 25 26 9 9 9 28 28 29 1 1 1 31 31 32 1 1 1 34 34 35 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 13 5 7 14 7 14 14 4 8 15 8 15 15 6 16 17 16 17 17 6 9 9 5 18 19 18 19 19 2 20 21 20 21 21 22 23 24 23 24 24 10 11 11 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 111.5624 111.5776 109.2405 103.0738 111.7094 109.7431 111.4278 108.1152 112.3279 103.7355 111.9283 112.764 111.5338 109.7093 107.2178 104.9379 109.9212 112.9848 109.8084 111.8586 107.3304 111.1031 124.9388 123.9475 103.5136 109.9801 110.1786 113.1825 110.3946 109.4566 111.0901 109.5679 110.411 109.3544 110.7228 105.5375 110.3679 110.5222 112.3713 107.7519 107.78 107.8822 122.0027 122.0055 115.9918 109.6774 109.9145 114.9489 107.8734 106.0613 108.0878 109.8509 109.8715 114.4334 108.107 107.5314 106.8214 110.5624 110.3603 111.9945 106.6404 108.6315 108.4759 111.9431 110.2803 112.2897 104.7102 109.5697 107.6941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 7 7 7 13 13 13 7 7 7 12 12 12 5 5 5 7 7 7 14 14 14 3 3 7 7 14 14 3 3 3 5 5 5 14 14 14 2 2 2 8 8 8 15 15 15 2 2 2 4 4 4 15 15 15 3 3 3 16 16 16 17 17 17 2 2 2 9 9 9 2 2 6 6 5 5 5 11 11 11 5 5 5 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 2 20 21 2 20 21 31 32 33 31 32 33 34 35 36 34 35 36 4 8 15 4 8 15 4 8 15 6 9 6 9 6 9 1 20 21 1 20 21 1 20 21 6 16 17 6 16 17 6 16 17 22 23 24 22 23 24 22 23 24 5 18 19 5 18 19 5 18 19 4 18 19 4 18 19 10 11 10 11 25 26 27 25 26 27 28 29 30 28 29 30 -179.9987 -59.0638 56.7598 57.5003 178.4352 -65.7413 175.6249 57.8859 -63.0749 -60.5434 -178.2824 60.7568 -72.9445 170.9053 50.7953 163.2327 47.0826 -73.0275 -30.2865 90.0931 -148.9113 89.4584 -150.162 -29.1664 -145.278 -24.8984 96.0972 12.4837 -166.3673 -107.4553 73.6937 128.6418 -50.2092 65.1473 -55.9131 -171.7902 179.8434 58.783 -57.0941 -58.672 -179.7324 64.3905 37.8026 -80.2148 159.9251 -82.8438 159.1389 39.2787 158.5117 40.4943 -79.3658 64.3962 -176.5101 -55.938 -179.8811 -60.7873 59.7847 -59.7591 59.3347 179.9067 -29.5338 -150.7439 88.5112 88.5599 -32.6501 -153.395 -152.3861 86.4039 -34.3411 10.448 129.4741 -107.4467 -170.6875 -51.6613 71.4178 -1.2929 178.7444 179.9993 0.0367 131.6306 -109.9297 12.2617 -48.4047 70.0351 -167.7736 117.4082 -123.7866 -3.6417 -62.5566 56.2487 176.3935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 216 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 36 36 36 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= 7750 NPrTT= 38017 LenC2= 7427 LenP2D= 24920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.04D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00349 0.00353 0.00495 0.00564 0.00703 0.00728 0.00749 0.00971 0.01173 0.01355 0.02513 0.02692 0.03024 0.03264 0.04160 0.04414 0.04579 0.04821 0.05024 0.05237 0.05459 0.05502 0.05622 0.05758 0.06112 0.06588 0.06932 0.06979 0.06990 0.07026 0.07071 0.07278 0.07294 0.07304 0.07425 0.07455 0.08360 0.09801 0.10417 0.11495 0.12923 0.14379 0.15886 0.15961 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16038 0.16043 0.16086 0.16128 0.16341 0.16998 0.18050 0.19119 0.20840 0.24446 0.25005 0.25231 0.26532 0.27004 0.27859 0.28828 0.29300 0.30306 0.31345 0.31716 0.32265 0.32595 0.33629 0.33887 0.33985 0.34032 0.34066 0.34133 0.34137 0.34160 0.34184 0.34187 0.34191 0.34202 0.34223 0.34236 0.34249 0.34264 0.34271 0.34302 0.34330 0.34508 0.34554 0.34609 0.34870 0.35589 0.36261 0.41669 0.62693 RFO step: Lambda=-1.32963137D-07. 1 2 3 0.00256070 0.00000334 0.00000000 0.00000237 0.00000010 0.00000010 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 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 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 2.80164 2.79083 2.78897 2.94723 2.90592 2.94419 2.09330 2.94205 2.92050 2.08994 2.93805 2.09164 2.08877 2.90528 2.58061 2.09104 2.09533 2.09193 2.11783 2.09124 2.09055 2.09154 2.87573 2.87476 2.09521 2.09591 2.08320 2.09598 2.09595 2.08240 2.08885 2.08774 2.11759 2.08504 2.08792 2.11869 1.95704 1.97742 1.95073 1.82379 1.95259 1.92683 1.92846 1.93512 1.89687 1.79675 1.95033 1.90796 1.95443 1.94630 1.90614 1.82754 1.91847 1.96190 1.92208 1.96379 1.87058 1.89646 2.19938 2.18721 1.83384 1.95496 1.92668 1.96681 1.92600 1.85695 1.98725 1.87696 1.94618 1.89450 1.89498 1.85896 1.93767 1.93923 1.94452 1.88015 1.87709 1.88236 2.15678 2.13686 1.98949 1.92810 1.93867 1.97046 1.85697 1.88460 1.88043 1.93595 1.93307 1.96658 1.85631 1.88419 1.88331 1.91504 1.91447 1.98105 1.88524 1.88198 1.88338 1.92729 1.91138 1.97304 1.87911 1.88529 1.88492 -2.86411 -0.76440 1.26748 1.19092 -2.99256 -0.96067 3.05482 0.98647 -1.12164 -0.98607 -3.05442 1.12065 -1.05077 -3.11712 1.06355 3.00099 0.93463 -1.16788 -0.59002 1.51035 -2.66073 1.49683 -2.68598 -0.57387 -2.67153 -0.57115 1.54095 0.31107 -2.81414 -1.79196 1.36602 2.38697 -0.73824 1.05121 -1.03860 -3.05276 3.07539 0.98557 -1.02859 -1.08085 3.11252 1.09836 0.65493 -1.40918 2.79204 -1.44262 2.77645 0.69449 2.69864 0.63453 -1.44743 1.10688 -3.08426 -0.98483 3.11234 -1.07881 1.02063 -1.00628 1.08576 -3.09799 -0.46535 -2.60630 1.61105 1.59630 -0.54464 -2.61048 -2.60124 1.54101 -0.52483 0.09443 2.22771 -1.98243 -3.06340 -0.93013 1.14292 0.01406 -3.13970 -3.10850 0.02092 2.21795 -2.00877 0.10571 -0.91240 1.14407 -3.02464 2.13053 -2.09557 0.01588 -1.02216 1.03492 -3.13681 -0.00003 0.00001 0.00001 0.00003 -0.00003 -0.00002 0.00004 -0.00004 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00010 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00004 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00025 0.00013 0.00012 0.00011 0.00010 -0.00015 0.00007 -0.00003 0.00012 0.00007 0.00021 0.00005 0.00002 0.00010 0.00006 -0.00001 -0.00006 0.00010 0.00007 0.00002 0.00001 0.00002 0.00005 0.00002 0.00006 0.00002 0.00004 0.00001 0.00005 0.00004 -0.00001 0.00004 0.00000 0.00007 0.00001 -0.00005 0.00023 -0.00007 0.00010 0.00005 -0.00013 -0.00022 0.00032 -0.00006 0.00004 0.00018 0.00002 0.00003 -0.00012 0.00017 -0.00025 -0.00001 0.00013 -0.00002 -0.00018 0.00010 -0.00001 0.00010 -0.00013 0.00003 -0.00006 -0.00005 0.00000 -0.00008 0.00003 0.00015 -0.00030 0.00019 0.00020 -0.00017 0.00017 -0.00010 -0.00009 -0.00007 0.00001 0.00007 0.00005 0.00004 0.00002 0.00008 -0.00010 -0.00004 0.00009 0.00001 -0.00004 -0.00004 0.00003 -0.00002 0.00007 -0.00001 -0.00001 0.00002 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-0.00037 -0.00048 -0.00047 -0.00021 -0.00035 -0.00009 -0.00023 -0.00029 -0.00044 0.00113 0.00112 0.00105 0.00100 0.00099 0.00092 0.00114 0.00114 0.00107 0.00099 0.00099 0.00069 0.00106 0.00106 0.00076 0.00065 0.00065 0.00035 0.00011 0.00017 0.00015 -0.00009 -0.00004 -0.00006 0.00038 0.00043 0.00041 -0.00110 -0.00140 -0.00136 -0.00100 -0.00129 -0.00126 -0.00096 -0.00125 -0.00121 0.00080 0.00112 0.00116 0.00094 0.00125 0.00130 0.00084 0.00010 0.00068 -0.00006 -0.00265 -0.00282 -0.00281 -0.00197 -0.00214 -0.00213 0.00183 0.00176 0.00170 0.00116 0.00109 0.00103 -0.00029 0.00008 0.00014 0.00016 0.00003 -0.00007 0.00012 -0.00017 0.00017 0.00003 0.00008 0.00005 0.00000 0.00003 -0.00006 -0.00003 0.00002 0.00011 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00007 0.00000 0.00001 0.00000 0.00004 0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00005 0.00030 0.00007 0.00001 -0.00010 -0.00025 -0.00020 0.00052 -0.00008 0.00011 0.00001 0.00005 -0.00029 -0.00015 0.00046 -0.00008 -0.00024 0.00031 0.00006 -0.00015 -0.00006 0.00009 0.00009 -0.00022 0.00013 -0.00019 0.00018 -0.00022 0.00012 -0.00003 0.00012 -0.00030 0.00013 0.00007 -0.00004 0.00029 -0.00015 -0.00008 -0.00007 -0.00006 0.00010 0.00006 0.00006 -0.00004 0.00011 -0.00008 -0.00010 -0.00004 0.00008 -0.00008 0.00008 0.00006 0.00000 0.00002 0.00000 -0.00005 0.00010 -0.00007 -0.00010 -0.00010 0.00003 0.00016 0.00010 -0.00007 -0.00009 -0.00011 -0.00007 0.00026 -0.00003 0.00007 0.00101 0.00086 0.00080 0.00068 0.00053 0.00047 -0.00088 -0.00096 -0.00081 -0.00054 -0.00061 -0.00046 0.00021 0.00002 0.00007 -0.00026 -0.00045 -0.00041 0.00013 -0.00001 -0.00028 0.00056 0.00042 0.00016 0.00039 0.00025 -0.00002 -0.00106 -0.00136 -0.00098 -0.00127 -0.00141 -0.00170 0.00260 0.00266 0.00270 0.00265 0.00271 0.00275 0.00295 0.00300 0.00305 0.00081 0.00097 0.00061 0.00082 0.00098 0.00061 0.00069 0.00085 0.00049 -0.00005 -0.00002 -0.00003 -0.00010 -0.00006 -0.00007 0.00033 0.00037 0.00035 -0.00140 -0.00153 -0.00165 -0.00124 -0.00138 -0.00150 -0.00127 -0.00141 -0.00153 0.00150 0.00167 0.00188 0.00179 0.00196 0.00217 0.00088 -0.00014 0.00054 -0.00048 -0.00425 -0.00444 -0.00433 -0.00330 -0.00350 -0.00339 0.00279 0.00275 0.00267 0.00186 0.00181 0.00174 2.80135 2.79092 2.78911 2.94738 2.90595 2.94412 2.09342 2.94188 2.92067 2.08997 2.93813 2.09169 2.08877 2.90531 2.58055 2.09100 2.09534 2.09204 2.11783 2.09123 2.09054 2.09154 2.87575 2.87479 2.09528 2.09591 2.08321 2.09598 2.09599 2.08242 2.08882 2.08774 2.11758 2.08503 2.08789 2.11864 1.95734 1.97749 1.95075 1.82369 1.95234 1.92662 1.92899 1.93504 1.89698 1.79676 1.95038 1.90767 1.95429 1.94676 1.90605 1.82730 1.91878 1.96196 1.92192 1.96373 1.87067 1.89655 2.19917 2.18734 1.83365 1.95514 1.92646 1.96694 1.92597 1.85707 1.98695 1.87709 1.94625 1.89446 1.89528 1.85881 1.93759 1.93916 1.94446 1.88025 1.87715 1.88242 2.15674 2.13697 1.98941 1.92800 1.93863 1.97054 1.85688 1.88468 1.88049 1.93595 1.93309 1.96658 1.85626 1.88429 1.88324 1.91495 1.91437 1.98108 1.88540 1.88208 1.88331 1.92720 1.91126 1.97296 1.87937 1.88526 1.88498 -2.86310 -0.76354 1.26828 1.19160 -2.99203 -0.96020 3.05394 0.98551 -1.12245 -0.98661 -3.05503 1.12019 -1.05055 -3.11710 1.06362 3.00072 0.93418 -1.16829 -0.58989 1.51034 -2.66100 1.49740 -2.68555 -0.57371 -2.67114 -0.57091 1.54093 0.31001 -2.81549 -1.79294 1.36474 2.38556 -0.73994 1.05381 -1.03595 -3.05006 3.07803 0.98827 -1.02584 -1.07790 3.11552 1.10141 0.65574 -1.40821 2.79265 -1.44181 2.77743 0.69511 2.69933 0.63538 -1.44694 1.10683 -3.08428 -0.98486 3.11224 -1.07887 1.02056 -1.00595 1.08612 -3.09764 -0.46675 -2.60783 1.60940 1.59506 -0.54601 -2.61198 -2.60251 1.53960 -0.52636 0.09594 2.22938 -1.98054 -3.06161 -0.92817 1.14509 0.01495 -3.13984 -3.10796 0.02044 2.21370 -2.01321 0.10138 -0.91571 1.14057 -3.02803 2.13332 -2.09283 0.01855 -1.02030 1.03674 -3.13508 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000016 0.009804 0.002561 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.137982e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 12 13 3 5 7 14 4 8 15 6 16 17 6 9 18 19 20 21 22 23 24 10 11 25 26 27 28 29 30 31 32 33 34 35 36 1.4826 1.4768 1.4759 1.5596 1.5377 1.558 1.1077 1.5569 1.5455 1.106 1.5547 1.1068 1.1053 1.5374 1.3656 1.1065 1.1088 1.107 1.1207 1.1066 1.1063 1.1068 1.5218 1.5213 1.1087 1.1091 1.1024 1.1091 1.1091 1.102 1.1054 1.1048 1.1206 1.1034 1.1049 1.1212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 12 3 3 3 5 5 7 2 2 2 4 4 8 3 3 3 6 6 16 2 2 6 4 4 4 5 5 18 1 1 1 2 2 20 3 3 3 22 22 23 5 5 10 9 9 9 25 25 26 9 9 9 28 28 29 1 1 1 31 31 32 1 1 1 34 34 35 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 13 5 7 14 7 14 14 4 8 15 8 15 15 6 16 17 16 17 17 6 9 9 5 18 19 18 19 19 2 20 21 20 21 21 22 23 24 23 24 24 10 11 11 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 112.1304 113.298 111.7688 104.4955 111.8752 110.3991 110.4929 110.874 108.6827 102.9462 111.7454 109.3178 111.9806 111.5149 109.2135 104.7102 109.9204 112.4085 110.127 112.517 107.1762 108.6594 126.0153 125.318 105.0712 112.0111 110.3906 112.6902 110.3515 106.3952 113.8612 107.5418 111.5078 108.5471 108.5746 106.5106 111.0203 111.1096 111.413 107.7246 107.5495 107.8514 123.5745 122.4331 113.9891 110.4721 111.0776 112.8988 106.3964 107.9799 107.7405 110.9215 110.7567 112.6767 106.3587 107.9563 107.9059 109.7238 109.6911 113.5061 108.0163 107.8297 107.9097 110.4255 109.5138 113.0466 107.6653 108.0191 107.9978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 12 12 12 13 13 13 7 7 7 13 13 13 7 7 7 12 12 12 5 5 5 7 7 7 14 14 14 3 3 7 7 14 14 3 3 3 5 5 5 14 14 14 2 2 2 8 8 8 15 15 15 2 2 2 4 4 4 15 15 15 3 3 3 16 16 16 17 17 17 2 2 2 9 9 9 2 2 6 6 5 5 5 11 11 11 5 5 5 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 2 20 21 2 20 21 31 32 33 31 32 33 34 35 36 34 35 36 4 8 15 4 8 15 4 8 15 6 9 6 9 6 9 1 20 21 1 20 21 1 20 21 6 16 17 6 16 17 6 16 17 22 23 24 22 23 24 22 23 24 5 18 19 5 18 19 5 18 19 4 18 19 4 18 19 10 11 10 11 25 26 27 25 26 27 28 29 30 28 29 -164.1016 -43.7971 72.6214 68.2347 -171.4608 -55.0423 175.0284 56.5207 -64.265 -56.4978 -175.0055 64.2088 -60.2044 -178.5979 60.937 171.9438 53.5503 -66.9148 -33.8059 86.5367 -152.4484 85.7622 -153.8951 -32.8803 -153.0674 -32.7248 88.2901 17.8231 -161.2381 -102.6719 78.267 136.7632 -42.2979 60.23 -59.5077 -174.9105 176.2066 56.4689 -58.9339 -61.9281 178.3342 62.9314 37.5246 -80.7401 159.9724 -82.6563 159.079 39.7915 154.6205 36.3557 -82.9318 63.4197 -176.7154 -56.4264 178.3239 -61.8111 58.4779 -57.6558 62.2092 -177.5018 -26.6628 -149.3297 92.3064 91.4615 -31.2054 -149.5694 -149.0399 88.2932 -30.0707 5.4107 127.6384 -113.5847 -175.52 -53.2922 65.4846 0.8057 -179.8916 -178.1041 1.1985 127.079 -115.094 6.0566 -52.2768 65.5502 -173.2992 122.0703 -120.0675 0.9099 -58.5656 59.2966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 AuxInfo=1/0/N:10,11,8,12,13,4,6,7,9,3,5,2,1/E:(1,2)(4,5)/CRV:9.3,11.3/rA:36NCCCC3CCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s1s2;s3;s5;s9;s9;s1;s1;s2;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.442654 0.000000 3.011535 1.542349 0.000000 4.032695 2.418822 1.532723 0.000000 3.778111 1.512193 2.391807 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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 1.15936 0.83089 0.83413 0.72191 0.92434 1.20829 0.89772 0.05438 0.38082 0.01922 1.17425 0.81390 0.72074 0.64597 0.87452 0.87336 0.90978 0.04579 0.05696 0.13177 1.17430 0.81406 0.72352 0.56696 0.92122 0.85427 0.85663 0.14561 0.02726 -0.00600 1.17427 0.81414 0.72429 0.62434 0.86447 0.91029 0.90154 0.11343 0.23505 0.15635 1.17438 0.81377 0.74923 0.37564 0.87902 0.90760 0.80337 -0.08720 -0.10071 0.13005 1.17421 0.81415 0.72387 0.62795 0.90360 0.88164 0.91695 0.16013 0.15784 0.25864 1.17428 0.81402 0.73242 0.65231 0.81054 0.92927 0.92164 0.02022 0.25507 0.19615 1.17423 0.81426 0.72632 0.69237 0.92003 0.91102 0.89022 0.24625 0.22427 0.17687 1.17433 0.81392 0.74104 0.43924 0.88055 0.90698 0.80828 -0.06190 -0.00282 0.15407 1.17417 0.81423 0.72566 0.70775 0.92741 0.90602 0.91420 0.22847 0.20763 0.21401 1.17417 0.81425 0.72502 0.71432 0.89196 0.93508 0.92120 0.16635 0.25323 0.21889 1.17427 0.81427 0.73630 0.67443 0.88980 0.90459 0.89916 0.17609 0.18261 0.18324 1.17425 0.81428 0.73444 0.68741 0.94574 0.93062 0.82093 0.23379 0.21746 0.10621 0.52275 0.24343 0.52050 0.21670 0.52060 0.26005 0.52006 0.25939 0.51885 0.25538 0.51783 0.24971 0.52104 0.23501 0.52377 0.25758 0.51644 0.26935 0.51616 0.26802 0.51739 0.25361 0.51433 0.27055 0.51349 0.26119 0.51857 0.23646 0.51329 0.26614 0.51357 0.26555 0.51778 0.22737 0.51738 0.25516 0.51745 0.25412 0.51819 0.29022 0.51943 0.23818 0.51701 0.26027 0.51768 0.28543 0.1359 0.9956 -0.0320 1.0053 -80.7811 -82.8560 -81.7437 2.5035 -0.7577 -0.2198 1.0125 -1.0624 0.0499 2.5035 -0.7577 -0.2198 2.5253 -7.5138 8.6890 -5.1853 6.6481 0.0860 2.2555 -0.4959 2.7180 1.7483 -2120.0603 -1245.0677 -497.0415 16.3368 3.9622 -13.6582 -0.7350 7.1263 -8.6916 -579.6850 -433.7489 -301.5913 -1.0640 1.7571 -8.6010 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:10,11,8,12,13,4,6,7,9,3,5,2,1/E:(1,2)(4,5)/CRV:9.3,11.3/rA:36NCCCC3CCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s1s2;s3;s5;s9;s9;s1;s1;s2;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.548352 0.000000 3.079848 1.559606 0.000000 4.022271 2.438065 1.556864 0.000000 3.883223 1.537745 2.449004 2.454364 0.000000 4.656141 2.498209 2.463811 1.554750 1.537406 0.000000 1.482562 1.557996 2.582710 3.203577 2.543523 3.437313 0.000000 4.264657 2.570365 1.545462 2.571659 3.217855 3.188381 3.903460 0.000000 4.707540 2.588256 3.757319 3.780210 1.365601 2.579916 3.320279 4.330888 0.000000 4.733339 3.111511 4.554814 4.968031 2.545418 3.993182 3.554199 5.050617 1.521771 0.000000 6.127851 3.988869 4.923965 4.561196 2.531286 3.070527 4.684229 5.390384 1.521258 2.551942 0.000000 1.476844 3.843882 4.303352 4.942884 4.975923 5.622718 2.455342 5.610349 5.724396 5.730068 7.036757 0.000000 1.475858 3.115525 3.813355 5.057915 4.517749 5.549993 2.471225 4.592338 5.119473 4.755157 6.625643 2.444565 0.000000 2.813073 1.107725 2.205395 3.384354 2.192168 3.356628 2.181758 2.640575 2.842997 2.904782 4.317648 4.233847 2.812099 0.000000 2.587939 2.190133 1.105950 2.215825 3.376212 3.416503 2.631532 2.176359 4.658743 5.298470 5.897177 3.689544 3.404564 2.728723 0.000000 3.784958 2.845702 2.196174 1.106847 2.969264 2.196968 3.045830 3.497874 4.230876 5.360441 4.999868 4.400569 5.047264 3.906762 2.427055 0.000000 4.931752 3.419199 2.226564 1.105331 3.391165 2.226037 4.262976 2.717380 4.665678 5.916300 5.275784 5.826337 5.931494 4.246049 2.743483 1.780296 0.000000 5.198578 3.318809 3.401416 2.220631 2.213702 1.106529 3.900123 4.265790 2.916657 4.383962 3.004230 5.943557 6.228861 4.250868 4.221036 2.415107 2.785299 0.000000 5.550769 3.201189 2.988729 2.201810 2.186035 1.108799 4.387257 3.178535 2.952738 4.375055 3.143726 6.622745 6.302092 3.831614 4.029630 3.068275 2.424098 1.773828 0.000000 2.100658 2.179452 2.803704 2.888846 2.738823 3.207452 1.107003 4.302105 3.610362 4.152999 4.746805 2.555422 3.397217 3.087766 2.820264 2.390842 3.931862 3.408861 4.277875 0.000000 2.161547 2.189911 3.537873 4.076244 2.764594 3.940692 1.120706 4.724051 3.060898 2.924843 4.392629 2.847471 2.727875 2.523334 3.715389 3.940222 5.170980 4.273585 4.860455 1.785102 0.000000 4.183129 2.859709 2.200010 3.536812 3.789072 4.105079 4.087430 1.106639 4.750649 5.155820 5.949492 5.596232 4.158415 2.519035 2.514506 4.353353 3.778923 5.193349 4.137791 4.711225 4.832039 0.000000 4.969033 3.536619 2.200860 2.850522 4.114874 3.733600 4.739761 1.106269 5.288284 6.116732 6.224090 6.207535 5.388126 3.716620 2.544967 3.730368 2.566005 4.730660 3.608118 4.984527 5.656438 1.787148 0.000000 4.962252 2.810126 2.205091 2.828929 2.948787 2.904918 4.324518 1.106797 3.857039 4.663851 4.724959 6.334562 5.245002 2.812266 3.107215 3.890374 2.953611 3.993495 2.576679 4.719150 4.972339 1.785579 1.788720 0.000000 5.691027 3.939544 5.271099 5.716111 3.301434 4.641924 4.582539 5.490398 2.173779 1.108737 2.763153 6.757352 5.547548 3.550496 6.084945 6.239752 6.570047 5.072940 4.788588 5.219858 3.995398 5.524368 6.548689 4.938477 0.000000 5.019938 3.812001 5.313964 5.606170 3.244143 4.619029 3.843915 6.000694 2.181716 1.109107 2.873889 5.773878 5.097021 3.738888 5.965792 5.816527 6.612015 4.791157 5.126608 4.319929 2.968078 6.127362 7.053907 5.681437 1.775855 0.000000 3.978149 2.680549 4.173574 4.905465 2.711059 4.246160 3.042351 4.657177 2.199212 1.102381 3.516714 5.060052 3.774045 2.198942 4.765604 5.285723 5.877687 4.807316 4.706384 3.877003 2.451650 4.568440 5.756202 4.459982 1.788608 1.786187 0.000000 6.477105 4.638079 5.703968 5.293754 3.269684 3.855130 5.018869 6.339834 2.179325 2.816970 1.109145 7.206892 7.002831 4.999983 6.592725 5.545832 6.075653 3.556967 4.096422 4.997718 4.536641 6.872080 7.192735 5.755263 3.084372 2.693151 3.858413 0.000000 6.878486 4.628328 5.534132 5.306139 3.256860 3.821252 5.494488 5.727442 2.177232 2.819999 1.109132 7.891226 7.202114 4.741689 6.558717 5.886748 5.927036 3.903768 3.621145 5.693444 5.178819 6.200109 6.564388 4.912024 2.574540 3.260199 3.804821 1.775764 0.000000 6.428113 4.219634 4.843679 4.162783 2.681985 2.612903 4.979599 5.309782 2.195704 3.517420 1.101959 7.306050 7.102354 4.737078 5.841608 4.601987 4.721502 2.327490 2.547969 4.847769 4.892429 6.041068 5.991641 4.629180 3.793326 3.874322 4.372923 1.788329 1.787746 0.000000 2.122447 4.642953 4.906366 5.673434 5.908682 6.514607 3.408275 6.079757 6.707505 6.655237 8.064713 1.105372 2.670880 4.908709 4.111204 5.152052 6.453928 6.902067 7.470881 3.576184 3.848083 5.939690 6.577931 6.915824 7.638002 6.742846 5.889243 8.276406 8.883591 8.330671 0.000000 2.121589 4.037608 4.288323 4.594658 4.984524 5.359100 2.681146 5.723788 5.833570 6.091010 7.013308 1.104782 3.397647 4.673291 3.677918 3.849043 5.418305 5.530076 6.406028 2.303581 3.213038 5.907018 6.208969 6.442044 7.163084 6.113770 5.576694 7.160135 7.954908 7.132716 1.788236 0.000000 2.181031 4.316725 5.075232 5.658121 5.278471 6.095137 2.806817 6.385437 5.785268 5.587997 7.045539 1.120582 2.795601 4.629754 4.617624 5.113921 6.624432 6.318318 7.120326 2.946479 2.748006 6.347808 7.086607 6.996518 6.617396 5.430581 4.958999 7.059035 7.898193 7.429320 1.798911 1.799351 0.000000 2.128880 2.783311 3.406696 4.824436 4.206112 5.259459 2.741033 3.855070 4.815692 4.465657 6.334709 3.399993 1.103355 2.171011 3.164823 5.053637 5.623638 6.083582 5.852014 3.765361 3.074599 3.262685 4.701451 4.455310 5.113582 5.023861 3.443938 6.854963 6.782629 6.814832 3.647941 4.227319 3.829472 0.000000 2.118562 4.084549 4.516641 5.794692 5.545211 6.469509 3.418364 5.205776 6.211492 5.847071 7.718033 2.644454 1.104881 3.788409 3.890989 5.722935 6.574866 7.157343 7.213415 4.208427 3.749111 4.671243 5.862332 5.982080 6.608193 6.170828 4.843806 8.099682 8.292888 8.162985 2.390254 3.642734 3.078928 1.782702 0.000000 2.175018 3.577528 4.596707 5.739803 4.762815 5.984240 2.794530 5.388884 5.079136 4.424874 6.547732 2.810626 1.121161 3.188680 4.352643 5.709348 6.698867 6.577406 6.753594 3.744987 2.578456 4.961364 6.281668 5.887710 5.190788 4.583937 3.432751 6.786174 7.091064 7.165262 3.147198 3.825804 2.700733 1.799920 1.800907 0.000000 0.9365842 0.5372873 0.4277721 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= 174 174 174 174 174 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 7750 NPrTT= 38017 LenC2= 7393 LenP2D= 24666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.26D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -524.680200465246 -524.793255226465 -0.113054761219 -525.030570368089 -0.237315141624 -525.029560177343 0.001010190746 -525.038418834070 -0.008858656727 -525.039000260652 -0.000581426582 -525.039013123124 -0.000012862471 -525.039015278078 -0.000002154954 -525.039009296141 0.000005981937 -525.039009598727 -0.000000302586 -525.039009593022 0.000000005705 -525.039009613346 -0.000000020324 -525.039009613931 -0.000000000585 -525.039009614193 -0.000000000262 -525.039009614202 -0.000000000009 -525.039009614 15 5.230724277999e+02 -2.975606127348e+03 1.048978304796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200218. IVT= 114014 IEndB= 114014 NGot= 4160749568 MDV= 4039321879 LenX= 4039321879 LenY= 4039290462 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.34773803e-02 3.91683754e-01 -1.26083505e-02 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 7 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 0.033421451 -0.003779858 -0.007409205 -0.008075948 -0.007656513 0.004953823 0.004490133 -0.011043358 -0.002710859 0.001579230 -0.008378338 0.005365224 -0.000550692 -0.002333658 0.002122789 0.001528389 -0.004852744 0.005088263 -0.014240910 -0.003818196 0.003094507 0.001069576 -0.000565579 -0.000888575 -0.002809918 0.007472470 -0.003650252 -0.005483994 0.004690299 -0.004675537 -0.001991166 0.002431117 -0.000539066 0.001073913 -0.011625381 0.002668494 0.010480623 -0.010840273 -0.001426275 0.005632549 0.004570668 -0.004491521 0.007934401 0.003751815 0.000747165 0.002774806 0.000692946 0.005771957 0.000496771 -0.007553103 0.000511936 -0.008012198 0.001728012 0.003216305 -0.007916824 -0.003195810 -0.001869800 -0.000841255 -0.003455000 0.005362196 -0.006653512 0.014760901 -0.001838111 0.004122346 0.001159837 -0.006312401 0.000101464 -0.007186221 0.000101157 -0.007008629 0.002186064 -0.002295011 -0.005757174 0.006180097 -0.004605947 0.001250714 0.008891564 0.003294693 0.006378338 -0.003724574 0.000051678 -0.003979296 0.007841052 0.004679660 -0.005843170 0.004897742 -0.005313387 0.000446363 -0.005808010 0.002515282 0.005158539 -0.000918859 -0.003030514 -0.003049048 -0.001214886 0.005867902 -0.000538260 0.015120506 0.000421620 -0.005908309 -0.002545909 -0.002529280 0.006156647 0.000858035 0.002263367 -0.005435950 0.013263147 -0.004512279 0.033421451 0.006370320 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -525.053286316446 -525.053319060090 -0.000032743643 -525.053418185987 -0.000099125898 -525.053417573819 0.000000612168 -525.053418769784 -0.000001195965 -525.053418787703 -0.000000017919 -525.053418826456 -0.000000038754 -525.053418828949 -0.000000002492 -525.053418828952 -0.000000000003 -525.053418828942 0.000000000010 -525.053418829 10 5.221188378344e+02 -2.939059182107e+03 1.031306268596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200218. IVT= 114014 IEndB= 114014 NGot= 4160749568 MDV= 4039321879 LenX= 4039321879 LenY= 4039290462 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= 15576 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 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 -13.982458 -9.907965 -9.905250 -9.904510 -9.891420 -9.887623 -9.884787 -9.882596 -9.881305 -9.879855 -9.878734 -9.878010 -9.869579 -0.828394 -0.757539 -0.706865 -0.659271 -0.645456 -0.630469 -0.612267 -0.601779 -0.572557 -0.529513 -0.514170 -0.474071 -0.447901 -0.416032 -0.414309 -0.407393 -0.397497 -0.387623 -0.372223 -0.363430 -0.354656 -0.349529 -0.342173 -0.336794 -0.330082 -0.325678 -0.321925 -0.318961 -0.317425 -0.305122 -0.299015 -0.287139 -0.267455 -0.262817 -0.260759 -0.255566 -0.181305 -0.153851 0.000629 0.072596 0.085475 0.093376 0.103900 0.105446 0.110849 0.115317 0.117747 0.129074 0.134322 0.138247 0.140546 0.147899 0.153381 0.156080 0.162348 0.171982 0.175127 0.176428 0.186408 0.187118 0.189671 0.199257 0.201846 0.207392 0.209146 0.212011 0.219623 0.223808 0.230927 0.237518 0.242396 0.252608 0.255192 0.264208 0.271601 0.280446 0.291706 0.303503 0.308882 0.314165 0.322875 0.330104 0.341613 0.346726 0.353121 0.356319 0.368868 0.375467 0.380289 0.386993 0.396206 0.403724 0.421139 0.440238 0.447321 0.458398 0.473513 0.491985 0.497506 0.515029 0.529728 0.534310 0.542603 0.562597 0.565358 0.601032 0.618583 0.650874 0.657845 0.666653 0.718798 0.776110 0.819300 0.829808 0.863307 0.875639 0.889126 0.903396 0.938318 0.947039 0.977744 0.993126 1.008196 1.027399 1.034196 1.046143 1.077296 1.092669 1.099914 1.103065 1.109212 1.117520 1.130689 1.135481 1.143555 1.153452 1.173958 1.186056 1.191272 1.207630 1.241808 1.275180 1.279249 1.299878 1.337774 1.367136 1.389297 1.441468 1.469524 1.536339 22.424337 22.539447 22.565276 22.600090 22.614662 22.627572 22.659140 22.665426 22.689676 22.706260 22.732805 22.816730 31.539035 22.050003 15.957809 15.957777 15.957729 15.956550 15.956868 15.955566 15.957300 15.958583 15.956159 15.956137 15.957681 15.956976 1.738856 1.354342 1.411018 1.414538 1.399210 1.418385 1.363285 1.449399 1.435352 1.485260 1.399122 1.308724 1.100923 1.029620 1.087240 1.099161 1.164324 1.009683 0.903324 1.071991 1.104091 1.082502 1.048722 1.034934 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2.660266 2.765669 2.653673 2.789520 2.784549 2.823591 2.620197 2.800784 2.799605 2.764379 2.895138 2.868890 3.307509 2.864173 3.651907 57.412891 57.387148 57.411214 57.397192 57.389101 57.403255 57.396446 57.398624 57.388481 57.390189 57.389822 57.406473 80.072187 5.221188378344D+02 PT1425S Wed May 3 15:29:24 2017 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 N 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 -0.031062 -0.247041 -0.077833 -0.518159 0.354842 -0.618974 -0.505919 -0.775835 0.146310 -0.819550 -0.814444 -0.634761 -0.665137 0.233816 0.262807 0.219347 0.220546 0.225768 0.232462 0.243943 0.218651 0.214213 0.215827 0.228999 0.215116 0.225315 0.244968 0.220565 0.220878 0.254852 0.227463 0.228433 0.191589 0.242394 0.222716 0.196894 0.00000 -9.88762 -9.88479 -9.88260 -9.88130 -9.87985 -9.87873 -9.87801 -9.86958 -0.82839 -0.75754 -0.70686 -0.65927 -0.64546 -0.63047 -0.61227 -0.60178 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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 -13.98246 -9.90797 -9.90525 -9.90451 -9.89142 -9.88762 -9.88479 -9.88260 -9.88130 -9.87985 -9.87873 -9.87801 -9.86958 -0.82839 -0.75754 -0.70686 -0.65927 -0.64546 -0.63047 -0.61227 -0.60178 -0.57256 -0.52951 -0.51417 -0.47407 -0.44790 -0.41603 -0.41431 -0.40739 -0.39750 -0.38762 -0.37222 -0.36343 -0.35466 -0.34953 -0.34217 -0.33679 -0.33008 -0.32568 -0.32192 -0.31896 -0.31742 -0.30512 -0.29902 -0.28714 -0.26745 -0.26282 -0.26076 -0.25557 -0.18130 -0.15385 0.00063 0.07260 0.08548 0.09338 0.10390 0.10545 0.11085 0.11532 0.11775 0.12907 0.13432 0.13825 0.14055 0.14790 0.15338 0.15608 0.16235 0.17198 0.17513 0.17643 0.18641 0.18712 0.18967 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-0.64896 0.28954 0.43620 -0.93768 -0.30104 0.27348 -0.12024 0.16388 0.22535 0.03630 -0.64192 -0.08037 -0.13035 -0.18467 0.14630 0.16413 -0.06173 -0.06878 0.26188 -0.10216 -0.16255 -0.08773 -0.07008 0.14803 -0.17887 -0.16642 -0.13393 0.09440 0.17742 -0.14116 -0.30078 -0.14625 -0.09933 -0.05954 0.07793 0.16048 -0.11891 -0.23107 0.08241 0.35849 0.12077 0.11268 -0.18093 0.17043 0.25281 0.02237 0.09722 0.51677 -0.07423 0.41362 0.09855 0.21610 0.10497 0.47318 -0.23939 -0.62558 -0.48271 -0.26616 0.81318 0.94733 -0.59685 -0.51208 0.36096 1.17026 0.06855 -0.63637 0.91515 0.17400 -0.75472 0.08619 0.02301 0.58979 0.78150 0.21853 -0.56154 0.14877 0.01628 0.12543 -0.49367 -0.11018 -0.08577 0.21606 0.44561 0.31745 -0.08180 0.13286 -0.04820 0.06657 0.00321 -0.21406 -0.01549 -0.07958 0.02333 0.15331 -0.04761 -0.04805 0.00700 0.01450 0.02064 -0.02720 -0.00996 -0.00943 0.03401 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.15939 0.83094 0.83148 0.72892 0.89952 1.21952 0.89190 0.07286 0.41624 0.02642 1.17433 0.81393 0.71983 0.65709 0.85600 0.86494 0.89923 0.05510 0.06717 0.13893 1.17435 0.81408 0.72256 0.58416 0.91866 0.84376 0.84442 0.14972 0.02797 -0.00822 1.17432 0.81418 0.72292 0.64297 0.85662 0.90171 0.89063 0.12495 0.22408 0.14684 1.17446 0.81386 0.74882 0.41210 0.86556 0.88208 0.80279 -0.07952 -0.07452 0.11618 1.17428 0.81418 0.72176 0.65543 0.89311 0.86678 0.90592 0.16883 0.15938 0.23023 1.17438 0.81406 0.72993 0.66744 0.78801 0.91102 0.91433 0.02380 0.24059 0.17478 1.17427 0.81429 0.72470 0.70256 0.91258 0.90372 0.88434 0.23970 0.22119 0.18201 1.17440 0.81399 0.74120 0.46949 0.86954 0.88297 0.80982 -0.04088 0.01328 0.11711 1.17422 0.81427 0.72358 0.72389 0.92229 0.89672 0.90234 0.23431 0.20658 0.20585 1.17422 0.81428 0.72309 0.72858 0.88327 0.92578 0.91348 0.16939 0.24581 0.22427 1.17431 0.81432 0.73475 0.68140 0.88694 0.91879 0.86483 0.17714 0.20708 0.15460 1.17429 0.81434 0.73346 0.68908 0.93393 0.91223 0.82915 0.21700 0.20586 0.11620 0.51769 0.26914 0.51428 0.23457 0.51639 0.26961 0.51507 0.27282 0.51353 0.26697 0.51223 0.26307 0.51715 0.25650 0.51261 0.28158 0.51154 0.27657 0.51160 0.27696 0.51198 0.26297 0.50878 0.27628 0.50817 0.27140 0.51396 0.24893 0.50800 0.27487 0.50807 0.27264 0.51427 0.23876 0.51338 0.26705 0.51394 0.26121 0.50895 0.30436 0.51549 0.25179 0.51335 0.26759 0.50817 0.30512 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 N 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 -0.077203 -0.246554 -0.071476 -0.499213 0.338185 -0.589886 -0.438335 -0.759347 0.149088 -0.804060 -0.802166 -0.614167 -0.625529 0.213177 0.251152 0.214001 0.212108 0.219498 0.224708 0.226350 0.205815 0.211893 0.211447 0.225050 0.214948 0.220438 0.237114 0.217128 0.219282 0.246968 0.219570 0.224850 0.186692 0.232713 0.219052 0.186710 0.00000 5.84507770e-02 3.63094338e-01 5.03571084e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1486 0.9229 0.1280 0.9435 -80.2825 -83.0563 -82.0301 1.6784 -0.3170 -0.8780 1.5071 -1.2667 -0.2404 1.6784 -0.3170 -0.8780 3.0754 -6.7341 10.0347 -6.9729 5.7299 2.1482 2.3509 -1.6054 3.3468 1.4642 -2256.5989 -1228.0577 -554.0862 23.4464 -11.4584 4.8250 19.6219 -13.9081 10.8569 -602.1857 -471.2037 -312.7571 1.2819 -5.4871 -3.0576 0 -525.0534188 3.431E-9 2.775E-5 1.1204963,-0.9417448,-0.1787515,1.2478255,-0.2356779,-0.6528047 C01 [X(C12H23N1)] 0.0584508 0.3630943 0.0503571 @ -0.000027150 0.000003192 -0.000002532 0.000013929 0.000075273 0.000042645 -0.000035053 -0.000085698 0.000055331 0.000021213 -0.000006592 -0.000047083 -0.000085388 -0.000002698 -0.000082882 0.000058981 0.000038321 0.000060718 -0.000027999 -0.000006580 -0.000018352 -0.000016687 -0.000022827 -0.000013279 0.000081193 -0.000032190 0.000059453 0.000023301 -0.000016099 -0.000036880 -0.000005697 -0.000004598 0.000015076 0.000034395 0.000000697 0.000016997 0.000029698 -0.000022593 -0.000062852 0.000013842 0.000002700 -0.000033988 0.000011250 0.000043288 -0.000010000 -0.000003445 0.000022395 0.000006189 -0.000010020 0.000011375 0.000013623 -0.000034160 -0.000013189 -0.000017769 0.000005740 -0.000020972 -0.000025698 0.000010140 -0.000000416 0.000022139 0.000017787 -0.000002747 0.000011584 0.000002246 -0.000000238 0.000014574 0.000003983 0.000001227 0.000015320 0.000007308 0.000000548 0.000009835 -0.000009665 -0.000015739 -0.000002471 -0.000020892 0.000001306 -0.000011393 0.000013803 -0.000002932 0.000017945 -0.000003749 0.000007640 -0.000022409 -0.000001180 -0.000008250 -0.000006272 0.000004729 -0.000005274 0.000000614 -0.000010023 0.000012215 -0.000010990 -0.000023005 0.000021610 -0.000007425 -0.000003129 0.000004868 0.000003272 -0.000021417 0.000014263 0.000024028 -0.000007907 0.000011917 0.000030879 -0.000006975 -0.000003207 -0.000007950 158.13509999999997 AuxInfo=1/0/N:10,11,8,12,13,4,6,7,9,3,5,2,1/E:(1,2)(4,5)/CRV:9.3,11.3/rA:36NCCCC3CCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s1s2;s3;s5;s9;s9;s1;s1;s2;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000028845 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:10,11,8,12,13,4,6,7,9,3,5,2,1/E:(1,2)(4,5)/CRV:9.3,11.3/rA:36NCCCC3CCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s1s2;s3;s5;s9;s9;s1;s1;s2;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9250.inp" -scrdir="/scratch/" chk=000028845-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000028845 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 14 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 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 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 2 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 (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| 0.000180 0.000049 0.033351 0.012608 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.095662e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 860.5806365427 176 404 176 51 51 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 36 36 36 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 0 158.13509999999997 AuxInfo=1/0/N:10,11,8,12,13,4,6,7,9,3,5,2,1/E:(1,2)(4,5)/CRV:9.3,11.3/rA:36NCCCC3CCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s1s2;s3;s5;s9;s9;s1;s1;s2;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.548353 0.000000 3.079848 1.559606 0.000000 4.022271 2.438066 1.556865 0.000000 3.883223 1.537744 2.449004 2.454364 0.000000 4.656141 2.498210 2.463812 1.554751 1.537405 0.000000 1.482562 1.557996 2.582710 3.203578 2.543523 3.437314 0.000000 4.264657 2.570365 1.545461 2.571660 3.217855 3.188382 3.903460 0.000000 4.707540 2.588256 3.757319 3.780211 1.365602 2.579916 3.320279 4.330888 0.000000 4.733340 3.111511 4.554814 4.968032 2.545418 3.993181 3.554199 5.050617 1.521770 0.000000 6.127852 3.988870 4.923966 4.561197 2.531287 3.070527 4.684230 5.390385 1.521259 2.551942 0.000000 1.476844 3.843882 4.303351 4.942884 4.975923 5.622718 2.455341 5.610348 5.724396 5.730068 7.036757 0.000000 1.475858 3.115526 3.813355 5.057915 4.517749 5.549993 2.471224 4.592339 5.119473 4.755157 6.625644 2.444565 0.000000 2.813074 1.107725 2.205394 3.384354 2.192168 3.356628 2.181758 2.640574 2.842998 2.904782 4.317649 4.233847 2.812099 0.000000 2.587939 2.190133 1.105951 2.215825 3.376212 3.416504 2.631532 2.176359 4.658744 5.298470 5.897178 3.689544 3.404565 2.728723 0.000000 3.784958 2.845702 2.196174 1.106847 2.969263 2.196968 3.045830 3.497873 4.230876 5.360441 4.999869 4.400568 5.047263 3.906761 2.427055 0.000000 4.931752 3.419200 2.226565 1.105331 3.391165 2.226038 4.262976 2.717380 4.665678 5.916300 5.275784 5.826337 5.931495 4.246049 2.743484 1.780296 0.000000 5.198579 3.318809 3.401417 2.220631 2.213702 1.106529 3.900124 4.265790 2.916657 4.383962 3.004231 5.943557 6.228861 4.250868 4.221037 2.415108 2.785299 0.000000 5.550769 3.201189 2.988729 2.201809 2.186035 1.108798 4.387257 3.178535 2.952737 4.375054 3.143726 6.622744 6.302092 3.831614 4.029630 3.068275 2.424098 1.773827 0.000000 2.100658 2.179451 2.803704 2.888846 2.738822 3.207452 1.107003 4.302105 3.610362 4.152999 4.746805 2.555422 3.397217 3.087766 2.820264 2.390841 3.931862 3.408861 4.277874 0.000000 2.161548 2.189911 3.537873 4.076244 2.764594 3.940692 1.120706 4.724051 3.060898 2.924843 4.392629 2.847471 2.727875 2.523334 3.715389 3.940222 5.170979 4.273586 4.860454 1.785102 0.000000 4.183129 2.859710 2.200010 3.536812 3.789072 4.105080 4.087431 1.106639 4.750650 5.155820 5.949493 5.596232 4.158415 2.519035 2.514507 4.353353 3.778923 5.193350 4.137792 4.711225 4.832039 0.000000 4.969033 3.536620 2.200861 2.850523 4.114874 3.733600 4.739762 1.106270 5.288285 6.116732 6.224092 6.207535 5.388127 3.716620 2.544968 3.730368 2.566006 4.730660 3.608118 4.984527 5.656438 1.787149 0.000000 4.962251 2.810125 2.205090 2.828929 2.948787 2.904917 4.324517 1.106797 3.857039 4.663851 4.724960 6.334562 5.245002 2.812265 3.107216 3.890373 2.953611 3.993494 2.576678 4.719149 4.972338 1.785579 1.788721 0.000000 5.691026 3.939543 5.271098 5.716110 3.301433 4.641923 4.582539 5.490397 2.173778 1.108736 2.763153 6.757351 5.547548 3.550495 6.084945 6.239751 6.570047 5.072940 4.788587 5.219857 3.995397 5.524367 6.548689 4.938476 0.000000 5.019938 3.812000 5.313963 5.606170 3.244143 4.619028 3.843915 6.000694 2.181716 1.109107 2.873889 5.773878 5.097021 3.738888 5.965792 5.816527 6.612015 4.791157 5.126608 4.319929 2.968078 6.127362 7.053907 5.681437 1.775855 0.000000 3.978149 2.680548 4.173574 4.905465 2.711060 4.246160 3.042350 4.657177 2.199212 1.102382 3.516715 5.060051 3.774045 2.198942 4.765605 5.285723 5.877688 4.807317 4.706384 3.877003 2.451649 4.568440 5.756203 4.459982 1.788608 1.786187 0.000000 6.477105 4.638080 5.703968 5.293755 3.269685 3.855130 5.018870 6.339834 2.179326 2.816970 1.109145 7.206893 7.002832 4.999984 6.592726 5.545832 6.075654 3.556967 4.096422 4.997718 4.536641 6.872081 7.192736 5.755263 3.084372 2.693151 3.858413 0.000000 6.878486 4.628327 5.534132 5.306139 3.256860 3.821251 5.494488 5.727442 2.177232 2.819999 1.109132 7.891225 7.202114 4.741689 6.558717 5.886748 5.927035 3.903768 3.621145 5.693444 5.178818 6.200109 6.564388 4.912023 2.574540 3.260199 3.804821 1.775765 0.000000 6.428113 4.219634 4.843679 4.162784 2.681985 2.612902 4.979600 5.309781 2.195704 3.517420 1.101958 7.306049 7.102355 4.737078 5.841609 4.601987 4.721503 2.327491 2.547969 4.847769 4.892429 6.041069 5.991642 4.629180 3.793325 3.874322 4.372923 1.788329 1.787746 0.000000 2.122446 4.642953 4.906367 5.673434 5.908681 6.514607 3.408274 6.079757 6.707505 6.655237 8.064713 1.105372 2.670880 4.908709 4.111204 5.152051 6.453928 6.902068 7.470880 3.576184 3.848083 5.939690 6.577932 6.915823 7.638001 6.742846 5.889242 8.276406 8.883590 8.330671 0.000000 2.121589 4.037608 4.288324 4.594658 4.984524 5.359101 2.681146 5.723788 5.833570 6.091010 7.013308 1.104781 3.397646 4.673291 3.677918 3.849043 5.418305 5.530077 6.406027 2.303582 3.213038 5.907019 6.208969 6.442044 7.163083 6.113770 5.576693 7.160135 7.954908 7.132716 1.788236 0.000000 2.181031 4.316725 5.075233 5.658121 5.278471 6.095137 2.806817 6.385437 5.785269 5.587997 7.045540 1.120583 2.795601 4.629755 4.617624 5.113921 6.624432 6.318319 7.120326 2.946480 2.748006 6.347809 7.086608 6.996517 6.617395 5.430581 4.958999 7.059036 7.898193 7.429320 1.798911 1.799350 0.000000 2.128880 2.783311 3.406695 4.824436 4.206112 5.259459 2.741032 3.855070 4.815693 4.465658 6.334709 3.399993 1.103355 2.171012 3.164823 5.053637 5.623638 6.083582 5.852014 3.765361 3.074599 3.262686 4.701452 4.455309 5.113582 5.023861 3.443938 6.854963 6.782629 6.814832 3.647940 4.227318 3.829472 0.000000 2.118561 4.084549 4.516641 5.794693 5.545211 6.469509 3.418364 5.205775 6.211492 5.847072 7.718034 2.644454 1.104881 3.788410 3.890989 5.722934 6.574866 7.157343 7.213415 4.208427 3.749112 4.671243 5.862332 5.982079 6.608192 6.170828 4.843805 8.099682 8.292888 8.162985 2.390254 3.642733 3.078928 1.782702 0.000000 2.175018 3.577528 4.596707 5.739803 4.762814 5.984240 2.794530 5.388884 5.079136 4.424874 6.547732 2.810625 1.121161 3.188680 4.352643 5.709348 6.698867 6.577406 6.753594 3.744987 2.578456 4.961364 6.281668 5.887709 5.190788 4.583937 3.432751 6.786174 7.091063 7.165262 3.147197 3.825803 2.700733 1.799920 1.800907 0.000000 C12H23N 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 0 158.13509999999997 AuxInfo=1/0/N:10,11,8,12,13,4,6,7,9,3,5,2,1/E:(1,2)(4,5)/CRV:9.3,11.3/rA:36NCCCC3CCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s1s2;s3;s5;s9;s9;s1;s1;s2;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9365842 0.5372872 0.4277720 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= 7750 NPrTT= 38017 LenC2= 7393 LenP2D= 24666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.26D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 175 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -524.723676546937 -524.827597230859 -0.103920683922 -525.046805402341 -0.219208171482 -525.043754029081 0.003051373260 -525.052916196938 -0.009162167857 -525.053388833881 -0.000472636943 -525.053399440989 -0.000010607107 -525.053401676558 -0.000002235569 -525.053348669837 0.000053006721 -525.053348950303 -0.000000280466 -525.053348942049 0.000000008254 -525.053348968946 -0.000000026897 -525.053348970230 -0.000000001284 -525.053348970385 -0.000000000154 -525.053348970395 -0.000000000010 -525.053348970 15 5.221190719040e+02 -2.939059446980e+03 1.031306389563e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200518. IVT= 114314 IEndB= 114314 NGot= 4160749568 MDV= 4039321579 LenX= 4039321579 LenY= 4039290162 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= 15576 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160749028 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124096565. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 6.38D-15 1.00D-09 XBig12= 1.49D+02 6.05D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 6.38D-15 1.00D-09 XBig12= 1.79D+01 1.21D+00. 108 vectors produced by pass 2 Test12= 6.38D-15 1.00D-09 XBig12= 2.95D-02 1.46D-02. 108 vectors produced by pass 3 Test12= 6.38D-15 1.00D-09 XBig12= 3.57D-06 2.00D-04. 43 vectors produced by pass 4 Test12= 6.38D-15 1.00D-09 XBig12= 1.71D-10 9.43D-07. 3 vectors produced by pass 5 Test12= 6.38D-15 1.00D-09 XBig12= 6.24D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 478 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.897 9.378 141.197 0.876 -4.903 115.444 225.307 25.070 231.448 -0.979 -12.691 189.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1447.300S Wed May 3 15:32:44 2017 -13.98245 -9.90796 -9.90525 -9.90451 -9.89142 -9.88762 -9.88478 -9.88259 -9.88129 -9.87985 -9.87873 -9.87800 -9.86958 -0.82839 -0.75753 -0.70686 -0.65927 -0.64546 -0.63047 -0.61227 -0.60178 -0.57256 -0.52951 -0.51417 -0.47407 -0.44789 -0.41603 -0.41430 -0.40739 -0.39749 -0.38762 -0.37222 -0.36343 -0.35465 -0.34953 -0.34217 -0.33679 -0.33008 -0.32568 -0.32193 -0.31896 -0.31742 -0.30512 -0.29901 -0.28714 -0.26746 -0.26282 -0.26076 -0.25557 -0.18130 -0.15385 0.00063 0.07260 0.08548 0.09338 0.10390 0.10545 0.11085 0.11532 0.11775 0.12907 0.13432 0.13825 0.14055 0.14790 0.15338 0.15608 0.16235 0.17198 0.17513 0.17643 0.18641 0.18712 0.18968 0.19926 0.20185 0.20739 0.20915 0.21201 0.21962 0.22381 0.23093 0.23752 0.24240 0.25261 0.25520 0.26421 0.27160 0.28045 0.29171 0.30351 0.30889 0.31417 0.32287 0.33010 0.34161 0.34672 0.35312 0.35632 0.36887 0.37547 0.38029 0.38699 0.39621 0.40373 0.42115 0.44024 0.44734 0.45841 0.47352 0.49199 0.49751 0.51504 0.52970 0.53431 0.54261 0.56260 0.56537 0.60103 0.61858 0.65087 0.65784 0.66666 0.71883 0.77611 0.81930 0.82982 0.86332 0.87564 0.88913 0.90339 0.93832 0.94704 0.97775 0.99314 1.00820 1.02740 1.03420 1.04614 1.07730 1.09267 1.09992 1.10306 1.10923 1.11752 1.13069 1.13548 1.14355 1.15346 1.17396 1.18606 1.19127 1.20763 1.24180 1.27518 1.27926 1.29988 1.33778 1.36714 1.38930 1.44149 1.46953 1.53635 22.42434 22.53945 22.56528 22.60009 22.61466 22.62757 22.65914 22.66543 22.68968 22.70627 22.73281 22.81673 31.53904 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 N 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 -0.077220 -0.246438 -0.071504 -0.499154 0.338030 -0.589896 -0.438259 -0.759398 0.149330 -0.804116 -0.802211 -0.614131 -0.625537 0.213123 0.251173 0.213982 0.212082 0.219500 0.224704 0.226341 0.205779 0.211891 0.211444 0.225045 0.214948 0.220444 0.237133 0.217128 0.219274 0.246977 0.219556 0.224846 0.186679 0.232700 0.219055 0.186700 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.077220 -0.033315 0.179669 -0.073090 0.338030 -0.145692 -0.006139 -0.111018 0.149330 -0.131590 -0.118832 0.016951 0.012917 0.00000 5.25945805e-02 -3.61355428e-01 -6.65566190e-02 1.52897480e+02 9.37846199e+00 1.41196501e+02 8.76060104e-01 -4.90258876e+00 1.15443853e+02 -11.3164 -0.0007 -0.0006 -0.0001 6.7023 9.9087 31.2957 47.6439 81.7378 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7474 47.1709 81.6819 87.3629 96.0437 126.1134 147.6070 184.9296 192.8779 194.2683 217.4819 229.9085 238.5191 278.4526 302.0742 328.8347 355.3503 364.3596 382.6433 437.9281 474.4516 520.6157 532.0549 565.3653 660.6127 770.5619 779.8369 825.0174 840.8256 892.2623 911.5321 941.7276 949.3048 967.4801 977.7352 984.6340 1024.7285 1034.1361 1035.7202 1063.3059 1078.0776 1079.8112 1090.4610 1095.0477 1114.1336 1138.3744 1156.6822 1164.7971 1182.2097 1188.3062 1236.1767 1253.2921 1263.1482 1272.0235 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