Gaussian 09 GINC-KIMIK2153 CBGUSER 000160648 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:10,8,13,12,9,14,7,11,6,4,15,5,3,2,1/CRV:3.3,4.3,6.3,8.3,11.3,14.1/rA:28OO1NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s5s6;s4;s3;s8s9;s5;s6;s11s12;s11;s1s2s14;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27784.inp" -scrdir="/scratch/" chk=000160648.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000160648 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 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 5 15 15 4 6 9 5 8 16 7 11 7 12 17 18 19 10 20 21 10 22 23 24 25 13 14 13 26 27 15 28 1.4136 1.3715 1.2196 1.5 1.4855 1.4691 1.5411 1.5273 1.0976 1.5227 1.4946 1.5416 1.5304 1.095 1.0972 1.0962 1.5161 1.0964 1.0943 1.5166 1.0941 1.097 1.0968 1.0937 1.4428 1.3269 1.3477 1.085 1.0831 1.4706 1.076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 6 3 3 3 5 5 8 1 1 1 4 4 7 3 3 3 7 7 12 5 5 5 6 6 18 4 4 4 10 10 20 3 3 3 10 10 22 8 8 8 9 9 24 5 5 13 6 6 13 11 11 12 11 11 15 1 1 2 1 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 15 6 9 9 5 8 16 8 16 16 4 7 11 7 11 11 7 12 17 12 17 17 6 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 13 14 14 13 26 26 12 27 27 15 28 28 2 14 14 108.6958 106.0857 107.6296 112.9865 105.1441 105.8203 108.9407 115.7216 111.7769 109.0261 114.2172 116.2818 104.007 102.1689 112.8067 107.482 103.081 107.8795 113.7264 109.5534 112.4976 109.8142 98.1505 113.4956 111.7895 113.427 113.0597 106.9545 103.378 111.8456 112.1534 109.5952 111.812 108.0417 103.9933 111.079 112.5165 111.7739 109.3787 108.1082 102.4111 110.3763 112.2923 110.71 112.5453 108.4408 118.2269 111.263 130.3809 120.4845 118.8946 120.6203 118.0494 120.219 121.7304 105.482 128.9929 125.3241 125.3927 109.9135 124.671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 5 5 6 6 6 9 9 9 4 4 4 9 9 9 4 4 4 6 6 6 3 3 3 8 8 8 16 16 16 3 3 3 5 5 5 16 16 16 1 1 1 4 4 4 11 11 11 1 1 4 4 7 7 3 3 3 12 12 12 17 17 17 3 3 7 7 17 17 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 5 5 14 14 5 5 13 13 6 6 26 26 11 11 28 28 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 5 5 5 15 15 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 4 7 11 2 14 5 8 16 5 8 16 7 12 17 7 12 17 10 22 23 10 22 23 1 7 11 1 7 11 1 7 11 10 20 21 10 20 21 10 20 21 6 18 19 6 18 19 6 18 19 13 14 13 14 13 14 5 18 19 5 18 19 5 18 19 13 26 13 26 13 26 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 12 27 12 27 15 28 15 28 11 27 11 27 1 2 1 2 115.4039 -125.9174 -7.9805 -175.2587 6.4147 1.4059 124.3624 -118.5426 -119.7987 3.1578 120.2528 -30.9533 84.8954 -153.0421 86.7384 -157.4129 -35.3504 -26.9382 -147.32 91.3226 -143.7211 95.8972 -25.4603 155.35 28.9327 -86.158 38.9989 -87.4185 157.4909 -86.6005 146.9821 31.8915 21.7858 -96.0372 142.3962 137.7556 19.9326 -101.634 -95.2518 146.9253 25.3587 -171.3878 68.5984 -52.4809 -46.3236 -166.3373 72.5833 72.6006 -47.4132 -168.4925 -169.1219 7.1727 66.5785 -117.1269 -45.2718 131.0228 48.0443 168.1095 -69.894 -66.6018 53.4634 175.4599 170.9563 -68.9785 53.018 -79.017 100.7229 32.5103 -147.7499 156.5373 -23.7229 -37.7871 80.1181 -158.7526 81.5971 -160.4977 -39.3684 -158.6295 -40.7242 80.4051 40.2442 -77.4237 161.0351 160.1564 42.4885 -79.0527 -80.1548 162.1773 40.6362 5.2184 -175.1674 -170.2469 9.3673 -3.4156 -178.4078 172.2976 -2.6946 1.1185 -178.4896 -178.6168 1.7751 -1.7582 179.9005 173.4719 -4.8694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6473 LenP2D= 22762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.93D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00546 0.00756 0.01185 0.01393 0.01485 0.01545 0.01647 0.01791 0.01925 0.02215 0.02308 0.02612 0.02904 0.03589 0.03769 0.04372 0.04590 0.04862 0.05036 0.05424 0.05587 0.05828 0.05982 0.06047 0.06235 0.06344 0.06419 0.06554 0.06863 0.06904 0.07172 0.08225 0.08280 0.08843 0.09182 0.09390 0.11101 0.11461 0.13310 0.15423 0.15996 0.16039 0.17198 0.17412 0.19517 0.21757 0.22920 0.24775 0.25603 0.26069 0.26955 0.27134 0.27905 0.28725 0.29755 0.30484 0.31648 0.32317 0.33921 0.33963 0.34032 0.34065 0.34093 0.34152 0.34229 0.34313 0.34352 0.34385 0.34394 0.35404 0.35613 0.36474 0.37237 0.38904 0.42000 0.52043 0.59776 0.93063 RFO step: Lambda=-6.76390064D-06. 1 2 3 0.00146958 0.00000255 0.00000000 0.00000263 0.00000166 0.00000166 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 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 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 2.78124 2.73920 2.34977 2.87191 2.85562 2.83540 2.98253 2.92911 2.08737 2.92185 2.88396 2.95390 2.88901 2.08266 2.08183 2.08648 2.93160 2.08837 2.08209 2.91924 2.08695 2.10956 2.08847 2.08526 2.75202 2.58671 2.59403 2.07083 2.07021 2.80068 2.05926 1.89077 1.84518 1.89180 2.01755 1.82569 1.84831 1.92252 2.00516 1.91556 1.94108 1.95383 2.03661 1.83454 1.79778 1.95609 1.88756 1.80845 1.88557 1.91605 1.92697 1.98080 1.93952 1.69429 1.97133 1.94639 1.99639 1.93488 1.91281 1.79904 1.92634 1.95650 1.93218 1.97775 1.87264 1.80905 1.92817 1.95587 1.97012 1.91482 1.88647 1.79330 1.92649 1.97029 1.91996 1.96238 1.89040 2.03991 1.90578 2.33603 2.10684 2.06592 2.10967 2.06410 2.09382 2.12515 1.91228 2.24692 2.12332 2.11848 1.87787 2.28671 2.05322 -2.16521 -0.07442 -3.11024 0.04702 0.06218 2.18734 -1.99525 -2.11098 0.01419 2.11478 -0.58068 1.46382 -2.70182 1.51175 -2.72694 -0.60939 -0.43163 -2.54666 1.63180 -2.49841 1.66974 -0.43498 2.68369 0.48176 -1.54313 0.66511 -1.53682 2.72147 -1.53732 2.54394 0.51905 0.40596 -1.65805 2.53877 2.41148 0.34747 -1.73890 -1.68250 2.53668 0.45031 -2.94946 1.23431 -0.92901 -0.80177 -2.90118 1.21868 1.27154 -0.82787 -2.99119 -3.01357 0.07799 1.14345 -2.04818 -0.82635 2.26520 0.85709 2.93727 -1.17251 -1.15820 0.92198 3.09539 2.93422 -1.26879 0.90462 -1.37530 1.72488 0.59103 -2.59197 2.80495 -0.37805 -0.66486 1.38194 -2.78282 1.39506 -2.84133 -0.72290 -2.78332 -0.73652 1.38190 0.67830 -1.37312 2.80166 2.76488 0.71345 -1.39495 -1.41334 2.81842 0.71001 0.13664 -3.02088 -2.93941 0.18626 -0.05077 3.12983 3.02893 -0.07365 -0.02117 3.13665 -3.12031 0.03751 0.00333 -3.12053 3.10918 -0.01468 -0.00081 0.00100 -0.00084 -0.00006 -0.00015 -0.00016 -0.00013 -0.00005 0.00003 -0.00002 -0.00025 -0.00010 0.00018 -0.00005 0.00011 0.00001 -0.00001 0.00001 -0.00001 -0.00007 0.00001 -0.00007 0.00000 -0.00002 0.00001 -0.00005 -0.00004 0.00000 -0.00003 0.00001 -0.00004 0.00009 -0.00003 0.00006 -0.00006 0.00007 -0.00004 -0.00002 0.00000 0.00004 -0.00004 0.00009 -0.00004 0.00007 -0.00006 -0.00002 -0.00004 0.00002 0.00001 0.00004 -0.00001 -0.00002 -0.00004 0.00004 0.00002 0.00000 0.00000 0.00005 -0.00009 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00002 -0.00004 0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00016 0.00024 -0.00041 -0.00006 0.00003 0.00003 -0.00007 0.00004 0.00003 -0.00009 -0.00012 0.00021 0.00013 -0.00032 0.00019 0.00000 -0.00005 -0.00007 -0.00001 0.00008 -0.00002 -0.00001 -0.00009 0.00003 0.00005 -0.00004 0.00002 0.00003 0.00001 0.00005 0.00005 0.00004 -0.00004 -0.00001 -0.00004 -0.00002 0.00001 -0.00001 -0.00006 -0.00002 0.00007 -0.00006 -0.00002 0.00007 -0.00003 0.00002 0.00011 -0.00004 -0.00004 -0.00005 0.00002 0.00002 0.00001 0.00003 0.00003 0.00002 0.00000 -0.00003 0.00008 0.00004 0.00001 0.00012 -0.00003 -0.00006 0.00004 0.00008 0.00005 -0.00006 -0.00009 0.00005 0.00002 -0.00001 0.00004 -0.00004 -0.00002 0.00002 -0.00005 0.00005 0.00009 0.00002 0.00000 0.00001 0.00002 0.00003 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00004 0.00003 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00004 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00004 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00005 -0.00008 0.00002 -0.00010 0.00355 -0.00078 -0.00068 0.00014 -0.00023 -0.00010 -0.00039 -0.00005 0.00000 -0.00069 -0.00026 0.00009 -0.00023 -0.00014 -0.00018 -0.00077 -0.00005 -0.00015 -0.00010 -0.00014 -0.00047 -0.00011 -0.00018 -0.00016 -0.00051 -0.00021 -0.00013 -0.00014 -0.00157 -0.00020 -0.00111 0.00028 -0.00011 0.00014 0.00005 0.00014 0.00009 -0.00025 0.00020 -0.00020 0.00019 -0.00042 0.00053 -0.00018 -0.00025 0.00011 -0.00049 -0.00017 0.00098 0.00007 -0.00050 0.00010 0.00024 0.00022 0.00022 -0.00061 0.00020 -0.00021 0.00013 -0.00005 0.00046 -0.00036 -0.00010 -0.00008 0.00008 0.00018 -0.00030 -0.00037 0.00035 0.00006 -0.00005 0.00000 -0.00012 -0.00002 0.00030 -0.00011 0.00027 0.00030 -0.00062 0.00011 0.00048 -0.00062 -0.00013 0.00048 -0.00034 0.00054 -0.00049 -0.00004 -0.00062 -0.00021 0.00084 0.00070 0.00029 0.00056 0.00038 -0.00041 0.00045 0.00025 0.00014 0.00017 -0.00002 -0.00013 -0.00035 -0.00059 0.00002 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0.00007 0.00008 -0.00004 0.00049 0.00005 0.00029 -0.00049 0.00056 -0.00088 0.00097 -0.00036 -0.00026 0.00049 0.00025 -0.00102 0.00126 -0.00013 0.00027 -0.00085 0.00021 -0.00081 0.00086 -0.00006 0.00042 -0.00056 -0.00002 -0.00053 0.00059 0.00018 -0.00027 0.00028 0.00088 -0.00139 -0.00007 0.00058 -0.00052 0.00030 -0.00011 -0.00014 -0.00025 0.00054 0.00035 0.00005 -0.00046 -0.00022 0.00011 0.00050 0.00013 -0.00011 -0.00031 -0.00028 0.00092 0.00042 -0.00139 -0.00047 0.00006 0.00047 -0.00009 -0.00009 0.00016 -0.00015 -0.00092 0.00107 0.00013 -0.00102 0.00076 -0.00243 -0.00266 -0.00357 -0.00273 0.00482 -0.00212 -0.00125 -0.00282 -0.00109 -0.00022 -0.00179 0.00225 0.00200 0.00157 0.00208 0.00182 0.00139 0.00014 -0.00004 -0.00038 0.00093 0.00074 0.00040 0.00108 0.00107 0.00241 0.00065 0.00064 0.00197 0.00142 0.00142 0.00275 0.00013 -0.00045 -0.00032 0.00134 0.00076 0.00089 0.00122 0.00064 0.00077 -0.00045 -0.00118 0.00074 0.00044 -0.00029 0.00162 -0.00011 -0.00084 0.00108 0.00165 0.00095 -0.00018 -0.00089 0.00120 0.00049 -0.00103 -0.00037 -0.00130 -0.00116 -0.00049 -0.00143 0.00001 0.00068 -0.00026 -0.00010 0.00156 0.00059 0.00226 -0.00026 0.00141 -0.00015 0.00000 0.00009 0.00063 0.00077 0.00086 0.00058 0.00073 0.00082 -0.00012 -0.00070 -0.00006 0.00040 -0.00018 0.00046 -0.00017 -0.00075 -0.00011 -0.00081 -0.00174 0.00002 -0.00092 0.00206 0.00209 0.00130 0.00133 0.00009 0.00104 -0.00161 -0.00066 -0.00431 0.00425 -0.00439 0.00417 -0.00213 0.00570 -0.00156 -0.00078 -0.00052 -0.00065 -0.00027 -0.00041 0.00006 -0.00019 -0.00151 -0.00045 0.00036 -0.00026 0.00026 -0.00009 -0.00037 0.00000 -0.00011 -0.00038 -0.00005 -0.00045 -0.00004 -0.00014 -0.00002 -0.00039 -0.00013 -0.00006 -0.00018 -0.00108 -0.00015 -0.00083 -0.00021 0.00046 -0.00074 0.00101 -0.00022 -0.00017 0.00024 0.00046 -0.00122 0.00145 -0.00056 0.00080 -0.00103 -0.00005 -0.00070 0.00037 -0.00024 0.00141 -0.00050 -0.00052 -0.00043 0.00083 0.00040 -0.00005 -0.00033 0.00108 -0.00160 0.00006 0.00053 -0.00005 -0.00006 -0.00021 -0.00023 -0.00017 0.00072 0.00005 -0.00032 -0.00012 -0.00016 0.00006 0.00050 0.00001 -0.00013 -0.00001 -0.00039 0.00119 0.00073 -0.00200 -0.00036 0.00055 -0.00016 -0.00022 0.00039 -0.00017 0.00039 -0.00141 0.00103 -0.00049 -0.00124 0.00159 -0.00173 -0.00237 -0.00301 -0.00234 0.00441 -0.00167 -0.00099 -0.00268 -0.00091 -0.00024 -0.00192 0.00190 0.00141 0.00158 0.00187 0.00138 0.00156 0.00033 0.00045 0.00012 0.00075 0.00086 0.00053 0.00016 0.00069 0.00212 -0.00035 0.00018 0.00161 0.00073 0.00126 0.00269 0.00007 -0.00013 -0.00017 0.00130 0.00109 0.00106 0.00109 0.00088 0.00085 -0.00030 -0.00054 0.00131 0.00043 0.00019 0.00204 -0.00045 -0.00069 0.00116 0.00194 0.00048 -0.00032 -0.00178 0.00135 -0.00011 -0.00091 -0.00009 -0.00162 -0.00062 0.00021 -0.00132 0.00075 0.00157 0.00004 0.00009 0.00102 0.00014 0.00107 -0.00124 -0.00030 0.00009 0.00019 0.00006 0.00071 0.00081 0.00068 0.00023 0.00033 0.00020 -0.00036 -0.00091 -0.00031 0.00023 -0.00032 0.00027 -0.00027 -0.00082 -0.00023 -0.00083 -0.00117 0.00093 0.00060 0.00234 0.00198 0.00069 0.00033 0.00030 0.00064 -0.00067 -0.00034 -0.00425 0.00344 -0.00398 0.00370 2.77911 2.74490 2.34821 2.87113 2.85510 2.83475 2.98226 2.92870 2.08743 2.92166 2.88245 2.95345 2.88938 2.08240 2.08209 2.08639 2.93123 2.08837 2.08198 2.91886 2.08690 2.10911 2.08843 2.08512 2.75200 2.58631 2.59389 2.07077 2.07003 2.79960 2.05911 1.88995 1.84497 1.89225 2.01681 1.82670 1.84809 1.92235 2.00540 1.91601 1.93987 1.95528 2.03606 1.83533 1.79675 1.95604 1.88685 1.80882 1.88533 1.91746 1.92647 1.98028 1.93909 1.69512 1.97173 1.94634 1.99605 1.93595 1.91121 1.79910 1.92687 1.95645 1.93212 1.97754 1.87241 1.80888 1.92888 1.95592 1.96979 1.91471 1.88631 1.79336 1.92698 1.97031 1.91983 1.96237 1.89002 2.04110 1.90651 2.33403 2.10649 2.06647 2.10951 2.06388 2.09421 2.12498 1.91267 2.24552 2.12435 2.11799 1.87663 2.28830 2.05149 -2.16758 -0.07744 -3.11259 0.05143 0.06051 2.18635 -1.99793 -2.11189 0.01395 2.11286 -0.57878 1.46522 -2.70023 1.51362 -2.72556 -0.60783 -0.43129 -2.54621 1.63192 -2.49766 1.67060 -0.43445 2.68385 0.48245 -1.54102 0.66476 -1.53663 2.72308 -1.53659 2.54520 0.52173 0.40603 -1.65818 2.53860 2.41278 0.34856 -1.73784 -1.68141 2.53756 0.45116 -2.94977 1.23377 -0.92771 -0.80134 -2.90099 1.22072 1.27109 -0.82856 -2.99003 -3.01163 0.07847 1.14312 -2.04996 -0.82500 2.26509 0.85617 2.93718 -1.17413 -1.15882 0.92219 3.09407 2.93496 -1.26721 0.90467 -1.37521 1.72590 0.59118 -2.59090 2.80372 -0.37836 -0.66477 1.38213 -2.78276 1.39577 -2.84052 -0.72222 -2.78309 -0.73619 1.38210 0.67794 -1.37403 2.80134 2.76511 0.71313 -1.39468 -1.41361 2.81760 0.70978 0.13581 -3.02204 -2.93848 0.18686 -0.04843 3.13181 3.02962 -0.07332 -0.02087 3.13728 -3.12098 0.03718 -0.00092 -3.11710 3.10520 -0.01098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000996 0.000130 0.007979 0.001469 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.509034e-06 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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 5 15 15 4 6 9 5 8 16 7 11 7 12 17 18 19 10 20 21 10 22 23 24 25 13 14 13 26 27 15 28 1.4718 1.4495 1.2434 1.5198 1.5111 1.5004 1.5783 1.55 1.1046 1.5462 1.5261 1.5631 1.5288 1.1021 1.1017 1.1041 1.5513 1.1051 1.1018 1.5448 1.1044 1.1163 1.1052 1.1035 1.4563 1.3688 1.3727 1.0958 1.0955 1.4821 1.0897 -DE/DX = -0.0008|-DE/DX = 0.001|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 4 4 6 3 3 3 5 5 8 1 1 1 4 4 7 3 3 3 7 7 12 5 5 5 6 6 18 4 4 4 10 10 20 3 3 3 10 10 22 8 8 8 9 9 24 5 5 13 6 6 13 11 11 12 11 11 15 1 1 2 1 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 15 6 9 9 5 8 16 8 16 16 4 7 11 7 11 11 7 12 17 12 17 17 6 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 13 14 14 13 26 26 12 27 27 15 28 28 2 14 14 108.3334 105.721 108.392 115.5973 104.6042 105.9002 110.1524 114.887 109.7533 111.2159 111.9462 116.6894 105.1112 103.0053 112.0757 108.149 103.6166 108.035 109.7816 110.407 113.4913 111.1262 97.0755 112.9487 111.5201 114.3845 110.8602 109.5958 103.0773 110.3713 112.0992 110.7059 113.3167 107.2943 103.6511 110.4759 112.0629 112.8794 109.7112 108.0865 102.7483 110.3795 112.8896 110.0056 112.4362 108.3122 116.8783 109.1934 133.8446 120.7131 118.3687 120.8749 118.2645 119.9669 121.7621 109.5658 128.7393 121.6573 121.3798 107.594 131.0186 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002 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 15 15 15 5 5 6 6 6 9 9 9 4 4 4 9 9 9 4 4 4 6 6 6 3 3 3 8 8 8 16 16 16 3 3 3 5 5 5 16 16 16 1 1 1 4 4 4 11 11 11 1 1 4 4 7 7 3 3 3 12 12 12 17 17 17 3 3 7 7 17 17 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 5 5 14 14 5 5 13 13 6 6 26 26 11 11 28 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 5 5 5 15 15 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 4 7 11 2 14 5 8 16 5 8 16 7 12 17 7 12 17 10 22 23 10 22 23 1 7 11 1 7 11 1 7 11 10 20 21 10 20 21 10 20 21 6 18 19 6 18 19 6 18 19 13 14 13 14 13 14 5 18 19 5 18 19 5 18 19 13 26 13 26 13 26 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 12 27 12 27 15 28 15 28 11 27 11 27 1 2 1 117.6407 -124.0574 -4.2642 -178.2038 2.6939 3.5625 125.3253 -114.3195 -120.95 0.8128 121.168 -33.2703 83.8704 -154.8026 86.617 -156.2422 -34.9153 -24.7303 -145.9129 93.4953 -143.1483 95.6691 -24.9227 153.7639 27.6029 -88.4151 38.1079 -88.0531 155.9289 -88.0818 145.7571 29.7392 23.2597 -94.9992 145.4608 138.1675 19.9085 -99.6315 -96.4001 145.341 25.8009 -168.9918 70.7208 -53.2285 -45.938 -166.2254 69.8253 72.854 -47.4334 -171.3827 -172.6646 4.4686 65.5147 -117.3521 -47.3466 129.7866 49.1074 168.2932 -67.1797 -66.3602 52.8255 177.3526 168.1182 -72.6961 51.831 -78.7987 98.8284 33.8637 -148.5092 160.712 -21.6608 -38.0935 79.1793 -159.4437 79.9311 -162.7961 -41.4191 -159.4725 -42.1996 79.1773 38.864 -78.6741 160.523 158.4159 40.8778 -79.925 -80.9785 161.4834 40.6805 7.8291 -173.0834 -168.4157 10.6717 -2.9089 179.3263 173.5447 -4.2201 -1.2132 179.7166 -178.7805 2.1493 0.191 -178.7932 178.1428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 0 190.13389999999993 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13228 0.85929 0.94485 0.90825 1.02020 1.20170 1.24178 0.14452 0.34868 0.40303 1.13248 0.85920 0.97686 0.82959 1.10994 1.20057 1.08796 0.26609 0.34431 0.38090 1.15947 0.83067 0.84020 0.76766 0.91852 0.95969 1.12231 0.06235 0.13769 0.25792 1.17434 0.81397 0.73087 0.58948 0.81874 0.85029 0.93680 0.01810 0.05564 0.21260 1.17430 0.81366 0.74072 0.51551 0.87327 0.80576 0.90428 -0.06554 0.02605 0.08594 1.17434 0.81405 0.73334 0.61392 0.90097 0.85871 0.85041 0.15800 -0.00679 0.13343 1.17424 0.81409 0.72372 0.64840 0.88809 0.90890 0.89130 0.19726 0.25741 0.11556 1.17422 0.81419 0.72690 0.60790 0.86901 0.88566 0.94009 0.05617 0.13452 0.26585 1.17429 0.81418 0.73704 0.60648 0.87310 0.86440 0.92047 0.13629 0.09496 0.17584 1.17423 0.81421 0.72668 0.60795 0.87759 0.88548 0.92788 0.09887 0.13341 0.21295 1.17435 0.81376 0.76561 0.32421 0.94217 0.90407 0.77640 -0.21637 -0.12916 0.13049 1.17447 0.81397 0.76315 0.50980 0.89963 0.90186 0.77248 0.01573 0.12134 0.17624 1.17432 0.81402 0.75095 0.54414 0.92145 0.90171 0.82508 0.11993 0.13871 0.20071 1.17425 0.81401 0.74388 0.61294 0.95488 0.89106 0.82279 0.14552 0.17667 0.23055 1.17451 0.81393 0.80376 0.23508 0.82086 0.89681 0.78364 0.09248 0.13837 0.16644 0.52274 0.20345 0.52121 0.21626 0.51371 0.21064 0.51542 0.23359 0.51765 0.23865 0.51803 0.23296 0.52151 0.23958 0.52285 0.28627 0.51760 0.25330 0.51800 0.24822 0.51981 0.24986 0.51841 0.23508 0.51330 0.19037 -4.4144 3.3216 0.2954 5.5323 -97.7421 -85.8037 -86.0512 13.4924 -6.1207 1.9517 -7.8764 4.0619 3.8145 13.4924 -6.1207 1.9517 -40.0708 26.7192 1.6267 -15.1827 38.9000 -2.3400 9.1204 -0.6418 -9.1096 -5.0319 -2256.9670 -1053.0473 -311.7125 126.9849 -22.3489 -5.2424 -19.5148 8.4775 4.4781 -562.8849 -393.6134 -231.3085 -0.0565 -16.7100 -0.1202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:10,8,13,12,9,14,7,11,6,4,15,5,3,2,1/CRV:3.3,4.3,6.3,8.3,11.3,14.1/rA:28OO1NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s5s6;s4;s3;s8s9;s5;s6;s11s12;s11;s1s2s14;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350388 0.000000 3.733055 5.897298 0.000000 2.528513 4.577605 1.519750 0.000000 1.471768 3.549183 2.451572 1.578288 0.000000 3.728121 5.825096 1.511129 2.416125 2.330123 0.000000 2.569233 4.688959 2.416425 2.445403 1.546176 1.563139 0.000000 2.924361 4.958272 2.450086 1.550019 2.636774 3.519417 3.278961 0.000000 4.510679 6.798172 1.500431 2.449462 3.509118 2.548330 3.206879 2.418823 0.000000 4.365215 6.488849 2.394109 2.428448 3.760010 3.704669 3.966266 1.551335 1.544797 0.000000 2.380386 3.544262 3.236399 2.574986 1.526123 2.843449 2.487917 3.933400 4.599869 4.975860 0.000000 4.228832 5.907605 2.459922 3.088855 2.805904 1.528800 2.539126 4.521668 3.804748 4.840432 2.428665 0.000000 3.736713 4.963857 3.174328 3.157086 2.541544 2.522933 2.892753 4.682120 4.646434 5.360386 1.456305 1.372699 0.000000 2.365652 2.482256 4.461436 3.485552 2.361415 4.164499 3.507326 4.594502 5.740725 5.868770 1.368826 3.755672 2.599273 0.000000 1.449520 1.243447 4.737225 3.499056 2.368394 4.616295 3.578602 4.135722 5.742009 5.600360 2.330007 4.671126 3.771968 1.482055 0.000000 3.017880 4.634144 2.164820 1.104590 2.211227 3.125454 3.350774 2.204964 3.203938 2.997364 2.627574 3.339036 3.131378 3.380207 3.602937 0.000000 4.665325 6.811908 2.150671 3.351451 3.349650 1.102095 2.243080 4.211946 2.649151 4.070193 3.894705 2.183205 3.411976 5.205726 5.626916 4.105039 0.000000 2.971519 4.721076 3.418221 3.443464 2.220948 2.253657 1.101658 4.320608 4.245282 5.062814 2.673896 2.798249 2.996388 3.512754 3.684907 4.236713 2.731900 0.000000 2.826820 5.059508 2.718767 2.765814 2.205040 2.211701 1.104117 3.055305 2.967688 3.624303 3.462925 3.502580 3.972456 4.346629 4.089059 3.827670 2.556589 1.802391 0.000000 2.618704 4.717038 3.000169 2.194633 2.662367 3.697687 3.040550 1.105118 2.829505 2.200058 4.140794 4.860438 5.028893 4.700908 3.998483 3.055856 4.301497 3.980881 2.529144 0.000000 3.178627 4.797996 3.362318 2.213933 3.239014 4.483378 4.185576 1.101793 3.401542 2.230174 4.360327 5.302557 5.248576 4.762106 4.167496 2.408192 5.253676 5.165888 4.028331 1.777408 0.000000 5.564268 7.826397 2.151795 3.349717 4.466426 3.107396 4.087153 3.399127 1.104367 2.220947 5.385301 4.181747 5.183071 6.599563 6.737620 3.907928 2.938285 5.056425 3.917028 3.897522 4.277120 0.000000 4.543536 6.891830 2.180783 3.014705 3.666609 2.643622 2.970954 2.831835 1.116331 2.189948 4.895629 4.115455 5.017518 6.006679 5.878790 3.967154 2.490310 3.906097 2.417941 2.802731 3.895219 1.797581 0.000000 5.008410 6.970733 2.791839 2.827634 4.351658 4.267993 4.756053 2.195938 2.185395 1.105171 5.354535 5.164624 5.628812 6.229223 6.086994 3.002347 4.673956 5.855437 4.583794 3.098802 2.484307 2.459467 3.088669 0.000000 4.987946 7.089026 3.369405 3.409104 4.579706 4.531809 4.637400 2.226199 2.214771 1.103472 5.912368 5.797437 6.365349 6.744461 6.305482 4.037916 4.743182 5.695560 4.060109 2.479699 2.740634 2.729466 2.450733 1.790360 0.000000 5.324520 6.958195 3.123551 4.015778 3.895346 2.264976 3.495257 5.408391 4.318207 5.498693 3.439625 1.095837 2.151517 4.713594 5.728411 4.178440 2.475965 3.662858 4.376458 5.804877 6.205410 4.434248 4.654814 5.722373 6.442823 0.000000 4.596564 5.437239 4.148421 4.122146 3.545912 3.535187 3.956397 5.661056 5.635458 6.331238 2.216927 2.160469 1.095509 2.957435 4.343950 3.891979 4.322750 3.920720 5.048071 6.063573 6.131999 6.079491 6.063441 6.491212 7.367618 2.511975 0.000000 3.397371 2.870109 5.392286 4.474361 3.429994 5.042626 4.493017 5.620415 6.736205 6.877094 2.219915 4.377238 3.066876 1.089716 2.253710 4.212543 6.058949 4.364807 5.382269 5.771472 5.708443 7.541035 7.042646 7.158067 7.782146 5.204041 3.034663 0.000000 1.0634031 0.5648117 0.4185265 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= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6450 LenP2D= 22571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.39D-04 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= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.087777494947 -669.170785170203 -0.083007675256 -669.218769009471 -0.047983839268 -668.823172737673 0.395596271798 -669.320645621246 -0.497472883572 -669.349904466070 -0.029258844824 -669.353822748530 -0.003918282460 -669.353978480667 -0.000155732137 -669.354006540342 -0.000028059676 -669.354009674379 -0.000003134037 -669.354285911284 -0.000276236905 -669.354286397809 -0.000000486525 -669.354286273284 0.000000124525 -669.354286491578 -0.000000218294 -669.354286510681 -0.000000019104 -669.354286511246 -0.000000000564 -669.354286511417 -0.000000000171 -669.354286511404 0.000000000013 -669.354286511415 -0.000000000011 -669.354286511 19 6.673489410036e+02 -3.647538621463e+03 1.267304230626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200906. IVT= 114702 IEndB= 114702 NGot= 2818572288 MDV= 2697143911 LenX= 2697143911 LenY= 2697112494 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. -1.73674794e+00 1.30680898e+00 1.16207851e-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 8 8 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 -0.012765132 -0.036979435 0.018469691 0.030771317 -0.036745519 0.008277087 -0.007851408 0.007320449 -0.001613797 -0.001085367 -0.003431901 -0.015320092 -0.013523658 0.016381270 0.003559848 0.010169776 0.013547654 -0.001312548 0.003491657 0.004423794 0.016883981 0.008686597 -0.011632555 0.001381286 -0.015984144 0.000054997 -0.004321111 -0.011111677 -0.007387670 -0.003678228 -0.024714174 0.036405257 -0.009150365 -0.016355422 0.003526960 0.010593730 0.006417723 -0.001885494 -0.006261909 0.014131644 -0.011027954 0.001729093 0.030661860 0.022889478 -0.019939520 0.005123440 0.001973205 -0.003831075 -0.007111995 -0.001466069 -0.000696675 0.003689342 0.002092737 0.001034180 -0.005490442 -0.004138012 0.000793086 0.004370193 -0.001454576 0.004601567 0.004510612 -0.003831056 -0.001261950 -0.006109820 0.004185498 -0.000499331 -0.000158858 -0.000288855 0.012160592 -0.002786612 0.000473054 -0.004791633 -0.004450708 -0.004380517 0.001952565 -0.005169075 0.005892988 -0.000412433 0.004801077 0.005053837 -0.004891747 0.007843254 0.000428434 -0.003454292 0.036979435 0.011832707 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -669.373684021730 -669.373703527588 -0.000019505858 -669.373692949887 0.000010577700 -669.373715799743 -0.000022849856 -669.373717612023 -0.000001812280 -669.373717681303 -0.000000069280 -669.373717690577 -0.000000009274 -669.373717691232 -0.000000000655 -669.373717691315 -0.000000000083 -669.373717691311 0.000000000004 -669.373717691337 -0.000000000026 -669.373717691 11 6.661288411994e+02 -3.607128481929e+03 1.247980364251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200906. IVT= 114702 IEndB= 114702 NGot= 2818572288 MDV= 2697143911 LenX= 2697143911 LenY= 2697112494 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. (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 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 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13246 0.85915 0.95333 0.93256 0.99756 1.15810 1.23841 0.19475 0.35813 0.42740 1.13254 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0.87293 0.82267 0.14155 0.16311 0.24536 1.17467 0.81393 0.80461 0.26817 0.79362 0.88030 0.76321 0.08298 0.13051 0.16864 0.51940 0.22099 0.51837 0.22655 0.51121 0.21695 0.51198 0.24534 0.51334 0.24761 0.51419 0.24333 0.51684 0.25076 0.51454 0.29993 0.51386 0.26104 0.51349 0.25916 0.51441 0.25720 0.51241 0.24570 0.50843 0.20715 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 O O 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 -0.251848 -0.196560 -0.084914 -0.177611 0.084366 -0.226533 -0.583880 -0.455187 -0.378581 -0.448613 0.490724 -0.135844 -0.360790 -0.529902 0.119358 0.259613 0.255077 0.271842 0.242685 0.239053 0.242478 0.232398 0.185525 0.225102 0.227343 0.228386 0.241892 0.284423 0.00000 -1.73790276e+00 1.43940741e+00 1.20745320e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4173 3.6586 0.0307 5.7358 -97.0299 -86.3518 -86.2909 13.5964 -6.8036 1.9407 -7.1390 3.5391 3.5999 13.5964 -6.8036 1.9407 -42.7661 29.5274 -0.0966 -18.6541 39.6950 -5.1101 8.2526 0.2851 -10.7075 -4.2548 -2330.1060 -1092.6365 -323.8805 142.5963 -32.9222 5.5915 -20.9743 6.8293 3.9421 -590.3228 -409.0773 -239.7885 3.0268 -18.8124 4.0852 0 -669.3737177 3.957E-9 3.404E-4 -5.3076771,2.631207,2.6764701,10.1086022,-5.0583432,1.4428884 C01 [X(C12H13N1O2)] -1.7379028 1.4394074 0.0120745 @ -0.001456863 0.000627410 0.000397131 -0.000659475 0.000528566 -0.000027561 0.000000404 -0.000140557 -0.000069767 0.000079364 0.000375642 0.000346269 0.000843337 -0.000808910 -0.000155517 -0.000241385 -0.000447245 0.000060133 -0.000237584 0.000075434 -0.000464618 0.000022339 0.000091136 -0.000007650 0.000171495 0.000175550 -0.000014218 0.000039678 0.000072065 -0.000003992 -0.000456492 -0.000391823 0.000333563 0.000049143 0.000156827 -0.000083427 0.000177336 0.000128555 -0.000099605 0.000061817 0.000127071 -0.000066964 0.001651888 -0.000550630 -0.000495919 -0.000077567 -0.000083095 -0.000062398 0.000127471 0.000045355 0.000052104 0.000002759 -0.000018359 0.000190638 0.000138572 -0.000008868 0.000140040 -0.000013840 -0.000070829 -0.000026226 -0.000003671 0.000025148 -0.000032188 -0.000040167 -0.000044207 0.000037392 -0.000019317 -0.000032664 -0.000073244 -0.000046870 -0.000012922 0.000000253 -0.000006321 0.000014857 -0.000041553 0.000007517 0.000013446 0.000046695 -0.000009453 -0.000001347 0.000063386 -0.000104114 0.000154395 0.000057241 190.13389999999993 AuxInfo=1/0/N:10,8,13,12,9,14,7,11,6,4,15,5,3,2,1/CRV:3.3,4.3,6.3,8.3,11.3,14.1/rA:28OO1NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s5s6;s4;s3;s8s9;s5;s6;s11s12;s11;s1s2s14;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000160648 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:10,8,13,12,9,14,7,11,6,4,15,5,3,2,1/CRV:3.3,4.3,6.3,8.3,11.3,14.1/rA:28OO1NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s5s6;s4;s3;s8s9;s5;s6;s11s12;s11;s1s2s14;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6188.inp" -scrdir="/scratch/" chk=000160648-Freq.chk nprocshared=12 mem=21GB #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 000160648 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 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001662 0.000341 0.009624 0.002155 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.188167e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1023.6455478409 176 412 176 54 54 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 28 28 28 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 0 190.13389999999993 AuxInfo=1/0/N:10,8,13,12,9,14,7,11,6,4,15,5,3,2,1/CRV:3.3,4.3,6.3,8.3,11.3,14.1/rA:28OO1NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s5s6;s4;s3;s8s9;s5;s6;s11s12;s11;s1s2s14;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350387 0.000000 3.733056 5.897297 0.000000 2.528514 4.577605 1.519750 0.000000 1.471769 3.549183 2.451571 1.578289 0.000000 3.728121 5.825096 1.511129 2.416125 2.330122 0.000000 2.569234 4.688959 2.416424 2.445403 1.546175 1.563139 0.000000 2.924361 4.958271 2.450085 1.550019 2.636773 3.519416 3.278961 0.000000 4.510680 6.798172 1.500431 2.449462 3.509118 2.548330 3.206879 2.418823 0.000000 4.365215 6.488849 2.394110 2.428448 3.760009 3.704669 3.966266 1.551335 1.544797 0.000000 2.380387 3.544262 3.236399 2.574986 1.526124 2.843449 2.487916 3.933399 4.599869 4.975860 0.000000 4.228833 5.907605 2.459922 3.088855 2.805904 1.528800 2.539127 4.521668 3.804748 4.840433 2.428666 0.000000 3.736713 4.963857 3.174328 3.157086 2.541545 2.522933 2.892752 4.682119 4.646434 5.360386 1.456305 1.372700 0.000000 2.365652 2.482256 4.461436 3.485552 2.361416 4.164498 3.507326 4.594502 5.740725 5.868770 1.368826 3.755672 2.599273 0.000000 1.449520 1.243446 4.737225 3.499056 2.368394 4.616295 3.578602 4.135721 5.742009 5.600360 2.330008 4.671126 3.771968 1.482056 0.000000 3.017880 4.634144 2.164820 1.104590 2.211228 3.125454 3.350774 2.204964 3.203939 2.997364 2.627574 3.339036 3.131378 3.380207 3.602937 0.000000 4.665326 6.811908 2.150672 3.351452 3.349650 1.102095 2.243080 4.211945 2.649151 4.070193 3.894705 2.183206 3.411977 5.205727 5.626916 4.105040 0.000000 2.971520 4.721076 3.418221 3.443464 2.220948 2.253657 1.101658 4.320607 4.245282 5.062814 2.673896 2.798249 2.996388 3.512754 3.684908 4.236713 2.731900 0.000000 2.826820 5.059508 2.718766 2.765813 2.205039 2.211701 1.104118 3.055305 2.967688 3.624302 3.462925 3.502580 3.972456 4.346629 4.089059 3.827670 2.556589 1.802391 0.000000 2.618704 4.717038 3.000170 2.194633 2.662367 3.697687 3.040550 1.105119 2.829505 2.200059 4.140794 4.860438 5.028893 4.700908 3.998483 3.055857 4.301497 3.980881 2.529144 0.000000 3.178627 4.797996 3.362319 2.213933 3.239015 4.483378 4.185577 1.101794 3.401543 2.230175 4.360327 5.302557 5.248576 4.762106 4.167495 2.408192 5.253676 5.165889 4.028331 1.777408 0.000000 5.564268 7.826397 2.151795 3.349717 4.466426 3.107396 4.087153 3.399127 1.104367 2.220947 5.385301 4.181747 5.183071 6.599563 6.737619 3.907928 2.938285 5.056425 3.917027 3.897522 4.277120 0.000000 4.543536 6.891830 2.180783 3.014705 3.666609 2.643621 2.970953 2.831834 1.116331 2.189949 4.895628 4.115455 5.017517 6.006679 5.878789 3.967154 2.490309 3.906097 2.417940 2.802731 3.895219 1.797582 0.000000 5.008411 6.970733 2.791839 2.827634 4.351658 4.267992 4.756053 2.195938 2.185396 1.105172 5.354535 5.164624 5.628812 6.229223 6.086994 3.002347 4.673956 5.855437 4.583793 3.098803 2.484308 2.459467 3.088669 0.000000 4.987946 7.089026 3.369405 3.409103 4.579706 4.531808 4.637400 2.226199 2.214771 1.103471 5.912367 5.797437 6.365349 6.744460 6.305481 4.037916 4.743182 5.695560 4.060108 2.479699 2.740635 2.729466 2.450733 1.790360 0.000000 5.324522 6.958195 3.123551 4.015778 3.895347 2.264976 3.495257 5.408391 4.318207 5.498694 3.439626 1.095837 2.151517 4.713594 5.728412 4.178440 2.475966 3.662858 4.376458 5.804877 6.205411 4.434248 4.654814 5.722373 6.442823 0.000000 4.596565 5.437239 4.148421 4.122147 3.545912 3.535187 3.956397 5.661056 5.635459 6.331239 2.216927 2.160469 1.095509 2.957435 4.343950 3.891980 4.322750 3.920720 5.048071 6.063574 6.131999 6.079491 6.063441 6.491212 7.367618 2.511975 0.000000 3.397371 2.870109 5.392286 4.474361 3.429995 5.042626 4.493016 5.620415 6.736206 6.877094 2.219915 4.377238 3.066876 1.089715 2.253710 4.212544 6.058949 4.364807 5.382268 5.771472 5.708443 7.541035 7.042646 7.158067 7.782146 5.204042 3.034664 0.000000 C12H13NO2 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 0 190.13389999999993 AuxInfo=1/0/N:10,8,13,12,9,14,7,11,6,4,15,5,3,2,1/CRV:3.3,4.3,6.3,8.3,11.3,14.1/rA:28OO1NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s5s6;s4;s3;s8s9;s5;s6;s11s12;s11;s1s2s14;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0634030 0.5648117 0.4185265 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= 6786 NPrTT= 34807 LenC2= 6450 LenP2D= 22571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.39D-04 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= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.127280781515 -669.198417649040 -0.071136867525 -669.216226681311 -0.017809032271 -668.944118684997 0.272107996314 -669.353928768490 -0.409810083493 -669.366844962058 -0.012916193568 -669.373014417337 -0.006169455279 -669.373415388843 -0.000400971506 -669.373428709532 -0.000013320690 -669.373434073270 -0.000005363738 -669.373709584646 -0.000275511376 -669.373710040757 -0.000000456111 -669.373710016918 0.000000023839 -669.373710232788 -0.000000215870 -669.373710243971 -0.000000011183 -669.373710244841 -0.000000000870 -669.373710245125 -0.000000000283 -669.373710245130 -0.000000000005 -669.373710245150 -0.000000000021 -669.373710245 19 6.661288672804e+02 -3.607128462149e+03 1.247980336782e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124201198. IVT= 114994 IEndB= 114994 NGot= 2818572288 MDV= 2697143619 LenX= 2697143619 LenY= 2697112202 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094510. 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.57D-15 1.15D-09 XBig12= 4.82D+02 1.83D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.57D-15 1.15D-09 XBig12= 1.63D+02 1.67D+00. 84 vectors produced by pass 2 Test12= 7.57D-15 1.15D-09 XBig12= 9.37D-01 1.26D-01. 84 vectors produced by pass 3 Test12= 7.57D-15 1.15D-09 XBig12= 6.77D-04 1.97D-03. 55 vectors produced by pass 4 Test12= 7.57D-15 1.15D-09 XBig12= 1.03D-07 6.16D-05. 6 vectors produced by pass 5 Test12= 7.57D-15 1.15D-09 XBig12= 9.10D-12 2.29D-07. 2 vectors produced by pass 6 Test12= 7.57D-15 1.15D-09 XBig12= 1.81D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 399 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.526 -16.647 135.312 -9.672 -1.806 92.514 381.047 -90.591 253.512 -30.729 -3.883 164.083 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1363S Tue Sep 5 15:29:51 2017 -18.79828 -18.75409 -13.99963 -10.02249 -9.98099 -9.95456 -9.94660 -9.93944 -9.93498 -9.93185 -9.92821 -9.92727 -9.91829 -9.90427 -9.90115 -0.99702 -0.93677 -0.87187 -0.78588 -0.73860 -0.71012 -0.70197 -0.66122 -0.63796 -0.57252 -0.56094 -0.54618 -0.52249 -0.50719 -0.49126 -0.46562 -0.45576 -0.43546 -0.41656 -0.40630 -0.40397 -0.39276 -0.38817 -0.36695 -0.36240 -0.35245 -0.34624 -0.33473 -0.33168 -0.32278 -0.31581 -0.30934 -0.29557 -0.29390 -0.28573 -0.24791 -0.22831 -0.22377 -0.17475 -0.10674 -0.02455 0.02741 0.04143 0.06936 0.07805 0.09351 0.09594 0.10014 0.10612 0.11201 0.11664 0.12502 0.13053 0.13447 0.14020 0.14556 0.15640 0.16025 0.16607 0.17070 0.17449 0.18589 0.19306 0.20349 0.20532 0.22258 0.22907 0.23093 0.23838 0.25862 0.26508 0.27090 0.28424 0.29158 0.30025 0.30525 0.30874 0.32783 0.33046 0.33782 0.34239 0.35464 0.36242 0.37134 0.38210 0.38739 0.39731 0.39852 0.40509 0.41624 0.42916 0.43395 0.44361 0.45201 0.45835 0.46783 0.49468 0.49882 0.50416 0.52780 0.54300 0.55022 0.57566 0.59019 0.61706 0.63914 0.65400 0.67446 0.71659 0.74605 0.75400 0.78143 0.80051 0.80884 0.84062 0.84397 0.87009 0.87670 0.90112 0.91976 0.93999 0.95223 0.95754 0.98113 0.98629 1.01022 1.03786 1.05067 1.05691 1.09797 1.13718 1.14951 1.17258 1.18782 1.18969 1.22401 1.24755 1.28418 1.29498 1.31945 1.32786 1.41636 1.45740 1.61985 1.68144 1.84766 22.33016 22.44456 22.50447 22.50771 22.56647 22.58077 22.62691 22.63580 22.66477 22.67949 22.68605 22.72356 31.55442 41.53966 41.58994 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 O O 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 -0.251850 -0.196556 -0.084911 -0.177637 0.084425 -0.226497 -0.583933 -0.455190 -0.378585 -0.448626 0.490718 -0.135845 -0.360792 -0.529898 0.119343 0.259618 0.255073 0.271851 0.242689 0.239051 0.242478 0.232399 0.185526 0.225107 0.227345 0.228381 0.241893 0.284425 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 O O N C C C C C C C C C C C C -0.251850 -0.196556 -0.084911 0.081981 0.084425 0.028576 -0.069393 0.026339 0.039340 0.003826 0.490718 0.092537 -0.118899 -0.245474 0.119343 0.00000 -1.73076458e+00 1.44804763e+00 -2.63358324e-03 1.79525650e+02 -1.66471402e+01 1.35312199e+02 -9.67183525e+00 -1.80573081e+00 9.25142445e+01 -16.7278 -3.5706 -0.0008 -0.0004 -0.0003 13.3078 80.2884 97.8239 142.4885 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 79.9678 97.7841 142.4712 184.2821 218.4591 247.4883 311.9278 320.0854 350.4453 375.9793 427.4194 457.7805 521.4771 542.1748 551.5920 583.6406 637.0657 657.4884 683.1150 692.1572 752.6663 777.5850 793.7774 815.1078 835.6277 859.5078 870.2682 872.9865 889.9033 904.6384 925.4442 945.8151 974.8337 990.4499 1007.1526 1029.5520 1050.9596 1084.0129 1088.2132 1111.6103 1117.4330 1130.3975 1136.5275 1146.8694 1169.7805 1171.9384 1184.5512 1216.6179 1233.8353 1258.7239 1273.1511 1286.7459 1302.9016 1309.1749 1327.8476 1339.3559 1346.6660 1370.9858 1466.3849 1472.1624 1476.7888 1497.9183 1579.0922 1638.9178 1693.0797 2897.5773 3012.0712 3013.3442 3018.6312 3029.2335 3037.8632 3064.5163 3079.8989 3094.8366 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