Gaussian 09 GINC-KIMIK2063 CBGUSER 000212353 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:16,10,11,15,8,9,12,13,4,6,7,14,5,3,1,2/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:37OONCCCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3s4;s5;s7;s7;s3;s3;s8;s9;s2s12s13;s2;s15;s4;s4;s5;s6;s6;s8;s9;s10;s10;s10;s11;s11;s11;s1;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21414.inp" -scrdir="/scratch/" chk=000212353.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000212353 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 5 30 14 15 6 10 11 5 6 17 18 7 19 20 21 8 9 12 22 13 23 24 25 26 27 28 29 14 31 14 32 16 33 34 35 36 37 1.4513 0.972 1.375 1.4636 1.5015 1.4945 1.4935 1.5405 1.5351 1.1081 1.1061 1.5082 1.1149 1.1143 1.111 1.4072 1.3989 1.3892 1.0922 1.399 1.0932 1.1019 1.0996 1.102 1.1018 1.0997 1.1014 1.4117 1.0864 1.4001 1.0831 1.5163 1.1033 1.1035 1.0953 1.0993 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 14 6 6 10 5 5 5 6 6 17 1 1 1 4 4 7 3 3 3 4 4 20 5 5 8 7 7 12 7 7 13 3 3 3 24 24 25 3 3 3 27 27 28 8 8 14 9 9 14 2 2 12 2 2 2 16 16 33 15 15 15 35 35 36 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 30 15 10 11 11 6 17 18 17 18 18 4 7 19 7 19 19 4 20 21 20 21 21 8 9 9 12 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 31 31 14 32 32 12 13 13 16 33 34 33 34 34 35 36 37 36 37 37 110.2965 118.1625 110.2629 111.2278 110.0076 112.3279 109.3789 109.2171 109.4481 110.6138 105.6304 107.577 105.3746 108.1913 112.9032 110.9791 111.4753 110.5246 108.431 113.0539 108.8782 109.4353 106.3564 119.3794 120.7021 119.9185 120.4534 119.6318 119.9148 120.7655 119.1985 120.0315 109.1255 115.0004 108.9232 108.3497 106.9516 108.1952 108.8702 114.9167 109.1553 108.2803 107.1091 108.2329 118.6833 121.8986 119.4162 118.371 119.7168 121.9116 112.7219 125.4743 121.8036 103.1546 108.3825 108.4339 112.8548 112.8304 110.7393 111.4473 111.1579 111.2175 108.1733 108.2124 106.4313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 15 15 14 14 14 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 1 1 4 4 19 19 5 5 9 9 5 5 8 8 7 7 22 22 7 7 23 23 8 8 31 31 9 9 32 32 2 2 2 33 33 33 34 34 34 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 5 5 5 14 14 15 15 15 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 4 7 19 12 13 16 33 34 4 20 21 4 20 21 24 25 26 24 25 26 27 28 29 27 28 29 1 7 19 1 7 19 1 7 19 3 20 21 3 20 21 3 20 21 8 9 8 9 8 9 12 22 12 22 13 23 13 23 14 31 14 31 14 32 14 32 2 13 2 13 2 12 2 12 35 36 37 35 36 37 35 36 37 75.1683 -164.1351 -44.7931 -178.573 1.5775 179.1736 -60.9602 59.3117 -162.4315 -43.161 74.5124 75.2475 -165.4821 -47.8087 60.6686 -61.2939 177.0992 -176.2947 61.7429 -59.864 -175.6405 62.7397 -59.0346 61.8909 -59.7289 178.4968 -175.0334 69.1337 -56.8565 63.2299 -52.603 -178.5932 -51.9254 -167.7583 66.2515 58.454 -60.5456 -176.4112 -179.8488 61.1516 -54.714 -63.8662 177.1342 61.2686 149.6322 -30.3253 -93.2275 86.815 32.496 -147.4615 179.2031 -0.7732 -0.8391 179.1846 -179.4952 1.2728 0.5475 -178.6845 0.5801 -179.9127 -179.4437 0.0635 -0.0106 -179.7301 179.215 -0.5045 -179.8914 -0.0357 0.5889 -179.5554 179.5881 -0.2485 -0.6989 179.4645 -179.7934 -59.0388 59.3611 63.4658 -175.7796 -57.3797 -63.0033 57.7513 176.1512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 222 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8487 LenP2D= 27418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.17D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00288 0.00414 0.00443 0.00514 0.00550 0.00613 0.00669 0.00852 0.01527 0.01761 0.02010 0.02024 0.02056 0.02074 0.02093 0.02102 0.02110 0.02139 0.02220 0.03373 0.04269 0.04769 0.05304 0.05446 0.05501 0.05543 0.05703 0.05760 0.05904 0.06861 0.06864 0.07233 0.07275 0.08086 0.08562 0.09443 0.10942 0.12515 0.13058 0.13487 0.14720 0.15886 0.15986 0.15998 0.15999 0.16000 0.16000 0.16000 0.16010 0.16021 0.16042 0.16146 0.16226 0.16648 0.17558 0.18299 0.19132 0.20242 0.21990 0.22371 0.22779 0.23209 0.23868 0.24167 0.25527 0.25923 0.27269 0.28261 0.29023 0.30226 0.30903 0.31973 0.32130 0.32210 0.32455 0.32828 0.32879 0.33067 0.33269 0.33312 0.33422 0.33459 0.33479 0.33500 0.33593 0.33734 0.33776 0.33919 0.34245 0.34409 0.34477 0.34607 0.35225 0.35742 0.36380 0.39871 0.41184 0.41677 0.44906 0.45219 0.45554 0.48679 0.50474 0.52662 RFO step: Lambda=-1.24358175D-07. 1 2 0.00074702 0.00000032 0.00000020 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.80163 1.87240 2.65801 2.78655 2.80855 2.79370 2.79028 2.93649 2.91457 2.09239 2.09884 2.87309 2.09564 2.08972 2.12046 2.68257 2.67065 2.65982 2.07299 2.67124 2.06801 2.08791 2.11635 2.08801 2.08750 2.11722 2.08574 2.67873 2.06828 2.67907 2.06779 2.88494 2.09757 2.09733 2.08875 2.08512 2.08524 1.89218 2.05368 1.94306 1.97788 1.94802 1.99312 1.89228 1.89717 1.89368 1.91988 1.86318 1.90653 1.86752 1.92031 1.97294 1.89113 1.90531 1.98663 1.87288 1.94209 1.89423 1.89628 1.86741 2.09892 2.11350 2.07049 2.11102 2.07851 2.09366 2.11449 2.07214 2.09610 1.91323 1.97734 1.91534 1.88379 1.88823 1.88361 1.90946 1.97379 1.93026 1.88614 1.87751 1.88372 2.09163 2.12067 2.07082 2.08582 2.08333 2.11400 2.01547 2.17481 2.09287 1.86458 1.91170 1.91080 1.94174 1.94177 1.89301 1.92313 1.93022 1.93097 1.89438 1.89434 1.88981 0.91321 3.05465 -1.16068 -3.12039 0.01359 3.13486 -1.04331 1.03030 -2.93105 -0.83490 1.20251 1.13911 -3.04792 -1.01051 0.99998 -1.10526 3.07141 -3.05396 1.12399 -0.98253 -3.13041 1.04955 -1.06541 0.94237 -1.16085 3.00738 -3.12364 1.08246 -1.03168 1.04623 -1.03086 3.13819 -0.97289 -3.04998 1.11907 0.97885 -1.10522 -3.12992 3.09140 1.00732 -1.01737 -1.15955 3.03956 1.01486 2.60276 -0.56444 -1.58092 1.53508 0.52518 -2.64202 3.10663 -0.03340 -0.00998 3.13317 -3.11138 0.06259 0.00502 -3.10420 0.00681 3.13633 -3.13636 -0.00684 0.00305 -3.12958 3.11183 -0.02080 3.13583 0.00147 0.00597 -3.12840 -3.13999 -0.00633 -0.00753 3.12614 -3.14008 -1.04563 1.04821 1.05739 -3.13134 -1.03750 -1.05544 1.03902 3.13286 -0.00003 0.00007 0.00006 0.00002 0.00003 0.00003 0.00003 0.00000 -0.00008 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00005 -0.00001 -0.00005 0.00000 -0.00003 0.00004 -0.00001 -0.00002 0.00003 -0.00002 -0.00005 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00004 0.00006 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00005 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 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0.00036 0.00046 -0.00004 0.00033 -0.00008 -0.00003 -0.00013 -0.00119 -0.00118 -0.00095 -0.00040 -0.00039 -0.00015 0.00024 0.00036 0.00051 -0.00038 -0.00026 -0.00011 -0.00006 0.00003 0.00018 0.00059 0.00068 0.00083 -0.00046 -0.00066 -0.00060 -0.00026 -0.00045 -0.00039 -0.00032 -0.00052 -0.00046 0.00088 0.00091 0.00059 0.00067 0.00071 0.00039 0.00086 0.00090 0.00058 0.00121 0.00091 0.00129 0.00099 0.00111 0.00081 -0.00011 0.00016 0.00018 0.00045 0.00014 0.00011 -0.00016 -0.00018 -0.00006 0.00005 -0.00034 -0.00022 0.00002 -0.00004 0.00005 -0.00001 0.00027 -0.00008 0.00016 -0.00019 -0.00028 0.00010 -0.00022 0.00016 0.00005 -0.00011 0.00020 0.00006 -0.00009 0.00022 0.00002 -0.00013 0.00018 2.80152 1.87254 2.65808 2.78669 2.80875 2.79389 2.79055 2.93653 2.91427 2.09239 2.09887 2.87304 2.09569 2.08973 2.12050 2.68259 2.67064 2.65971 2.07297 2.67116 2.06800 2.08782 2.11646 2.08797 2.08745 2.11731 2.08565 2.67865 2.06833 2.67912 2.06779 2.88490 2.09758 2.09733 2.08877 2.08508 2.08520 1.89218 2.05353 1.94292 1.97776 1.94760 1.99299 1.89222 1.89714 1.89361 1.92007 1.86328 1.90647 1.86766 1.92032 1.97303 1.89094 1.90532 1.98658 1.87285 1.94194 1.89428 1.89620 1.86768 2.09884 2.11362 2.07044 2.11101 2.07846 2.09372 2.11450 2.07224 2.09600 1.91320 1.97707 1.91536 1.88384 1.88845 1.88362 1.90939 1.97355 1.93019 1.88624 1.87778 1.88376 2.09175 2.12058 2.07079 2.08589 2.08318 2.11408 2.01539 2.17503 2.09274 1.86452 1.91167 1.91077 1.94183 1.94186 1.89295 1.92281 1.93026 1.93104 1.89440 1.89435 1.89001 0.91341 3.05500 -1.16023 -3.12043 0.01392 3.13477 -1.04334 1.03017 -2.93225 -0.83608 1.20156 1.13872 -3.04830 -1.01066 1.00022 -1.10490 3.07192 -3.05434 1.12373 -0.98264 -3.13047 1.04958 -1.06522 0.94296 -1.16017 3.00821 -3.12410 1.08181 -1.03227 1.04597 -1.03131 3.13780 -0.97322 -3.05050 1.11861 0.97973 -1.10431 -3.12932 3.09207 1.00803 -1.01698 -1.15869 3.04045 1.01544 2.60397 -0.56353 -1.57963 1.53606 0.52629 -2.64120 3.10652 -0.03324 -0.00981 3.13362 -3.11124 0.06270 0.00486 -3.10438 0.00675 3.13638 -3.13670 -0.00706 0.00307 -3.12962 3.11188 -0.02081 3.13610 0.00139 0.00613 -3.12859 -3.14028 -0.00623 -0.00775 3.12630 -3.14003 -1.04574 1.04842 1.05745 -3.13143 -1.03728 -1.05541 1.03889 3.13304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000018 0.002898 0.000747 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.876444e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 5 30 14 15 6 10 11 5 6 17 18 7 19 20 21 8 9 12 22 13 23 24 25 26 27 28 29 14 31 14 32 16 33 34 35 36 37 1.4826 0.9908 1.4066 1.4746 1.4862 1.4784 1.4766 1.5539 1.5423 1.1072 1.1107 1.5204 1.109 1.1058 1.1221 1.4196 1.4132 1.4075 1.097 1.4136 1.0943 1.1049 1.1199 1.1049 1.1047 1.1204 1.1037 1.4175 1.0945 1.4177 1.0942 1.5266 1.11 1.1099 1.1053 1.1034 1.1035 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 A62 A63 A64 A65 5 14 6 6 10 5 5 5 6 6 17 1 1 1 4 4 7 3 3 3 4 4 20 5 5 8 7 7 12 7 7 13 3 3 3 24 24 25 3 3 3 27 27 28 8 8 14 9 9 14 2 2 12 2 2 2 16 16 33 15 15 15 35 35 36 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 30 15 10 11 11 6 17 18 17 18 18 4 7 19 7 19 19 4 20 21 20 21 21 8 9 9 12 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 31 31 14 32 32 12 13 13 16 33 34 33 34 34 35 36 37 36 37 37 108.4141 117.6675 111.3293 113.324 111.6134 114.1976 108.4195 108.6998 108.4996 110.0008 106.7524 109.236 107.0008 110.0254 113.0414 108.3539 109.1661 113.8256 107.3082 111.2736 108.5315 108.6486 106.9945 120.259 121.0949 118.6303 120.9524 119.0899 119.9577 121.1512 118.725 120.0978 109.6199 113.293 109.7411 107.933 108.1873 107.9229 109.4041 113.0897 110.5955 108.068 107.5735 107.929 119.8416 121.5056 118.6493 119.5089 119.366 121.123 115.478 124.6076 119.9129 106.8326 109.5321 109.4807 111.2535 111.2555 108.4616 110.1875 110.5933 110.6366 108.5397 108.5375 108.2782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 30 30 30 15 15 14 14 14 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 1 1 4 4 19 19 5 5 9 9 5 5 8 8 7 7 22 22 7 7 23 23 8 8 31 31 9 9 32 32 2 2 2 33 33 33 34 34 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 5 5 5 14 14 15 15 15 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 4 7 19 12 13 16 33 34 4 20 21 4 20 21 24 25 26 24 25 26 27 28 29 27 28 29 1 7 19 1 7 19 1 7 19 3 20 21 3 20 21 3 20 21 8 9 8 9 8 9 12 22 12 22 13 23 13 23 14 31 14 31 14 32 14 32 2 13 2 13 2 12 2 12 35 36 37 35 36 37 35 36 52.3233 175.0185 -66.5023 -178.7851 0.7787 179.6142 -59.7772 59.032 -167.937 -47.8362 68.8985 65.2664 -174.6328 -57.8981 57.2946 -63.3266 175.9787 -174.9788 64.3999 -56.2948 -179.3593 60.1349 -61.0433 53.994 -66.5118 172.3099 -178.9713 62.0205 -59.1107 59.9443 -59.0639 179.8049 -55.7427 -174.751 64.1178 56.084 -63.3247 -179.3311 177.1241 57.7153 -58.2911 -66.4375 174.1537 58.1473 149.1271 -32.3398 -90.5798 87.9534 30.0905 -151.3764 177.9969 -1.9136 -0.5721 179.5174 -178.2689 3.5859 0.2876 -177.8577 0.39 179.6984 -179.7002 -0.3919 0.1747 -179.3117 178.2947 -1.1917 179.6699 0.084 0.3418 -179.244 -179.9083 -0.3626 -0.4313 179.1145 -179.9134 -59.91 60.0581 60.584 -179.4126 -59.4445 -60.472 59.5314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:16,10,11,15,8,9,12,13,4,6,7,14,5,3,1,2/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:37OONCCCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3s4;s5;s7;s7;s3;s3;s8;s9;s2s12s13;s2;s15;s4;s4;s5;s6;s6;s8;s9;s10;s10;s10;s11;s11;s11;s1;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.243127 0.000000 4.266543 7.115812 0.000000 2.414435 6.407825 2.495481 0.000000 1.451261 5.656162 2.986094 1.540478 0.000000 3.795847 6.476574 1.501523 1.535104 2.554685 0.000000 2.354047 4.149216 3.750725 2.540910 1.508224 3.144644 0.000000 3.618889 3.604868 3.686476 3.397435 2.517416 3.390816 1.407200 0.000000 2.701284 3.704380 5.028887 3.351780 2.527094 4.173085 1.398916 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8.566456 3.082011 2.520301 0.000000 4.201872 5.546678 2.099915 2.164666 2.859815 1.105834 2.813569 2.806225 3.704905 2.568172 3.400396 3.682220 4.418066 4.404216 6.589951 7.775659 2.462995 3.087937 3.217614 0.000000 4.653402 7.287565 2.162889 2.178223 3.548917 1.122098 4.135472 4.428273 4.984826 2.804103 2.750483 5.444164 5.917079 6.113303 8.243044 9.468021 2.476476 2.500291 3.840652 1.790901 0.000000 4.050399 4.561382 2.869294 3.482676 2.742302 3.156928 2.175472 1.096977 3.428252 3.281709 4.088255 2.174053 3.921863 3.439686 5.875092 6.961522 4.147472 4.310284 2.450455 2.769710 4.235815 0.000000 2.441998 4.670273 5.471859 3.461282 2.746708 4.519680 2.163664 3.424094 1.094343 6.501956 6.327901 3.914853 2.178811 3.439912 4.975073 6.499425 3.027358 4.202842 3.730473 4.263431 5.234912 4.325800 0.000000 5.877088 6.197450 2.122080 4.046275 4.397196 2.674795 4.280313 3.505355 5.416372 1.104875 3.397266 4.147338 5.868458 5.319788 7.508710 8.412338 4.669333 4.711354 4.178804 2.313242 3.162681 2.831626 6.197279 0.000000 6.478966 7.839037 2.179261 4.273873 5.095285 2.785071 5.418191 4.983991 6.555538 1.119923 2.792659 5.808358 7.217962 6.885246 9.070817 10.033752 4.905273 4.594277 4.869702 2.966180 2.679068 4.311368 7.138506 1.799156 0.000000 6.353585 7.665040 2.123653 4.641357 4.952437 3.404860 5.249825 4.563323 6.567126 1.104929 2.668282 5.430639 7.213397 6.718826 9.027557 9.946477 5.516661 4.953814 4.379611 3.584547 3.811216 3.609009 7.260101 1.789891 1.799085 0.000000 5.502322 8.824718 2.117611 4.061685 4.433630 3.421479 5.375953 5.231358 6.726677 2.644603 1.104660 6.471641 7.744938 7.632736 10.078893 11.217778 5.101856 3.830799 3.694970 4.208462 3.761215 4.357624 7.125350 3.641562 3.081284 2.388092 0.000000 5.490703 9.074751 2.175552 3.515412 4.487772 2.792107 5.517677 5.644289 6.692969 2.806432 1.120385 6.875054 7.772362 7.848981 10.203545 11.408169 4.336260 3.133431 4.149982 3.759655 2.595110 5.006664 6.939078 3.822730 2.693494 3.138016 1.800899 0.000000 4.061231 8.478664 2.131896 2.754810 3.254398 2.753748 4.527757 4.857695 5.737438 3.402348 1.103724 6.229244 6.948550 7.156036 9.569812 10.860968 3.776363 2.218108 2.728389 3.763292 3.123751 4.276154 5.903969 4.230507 3.826451 3.649461 1.781777 1.798559 0.000000 0.990831 7.365597 4.520330 2.583579 2.026763 4.042832 3.277047 4.483551 3.737967 5.963481 4.573332 5.702143 5.137727 5.974935 8.022190 9.503556 2.896972 2.350312 2.433148 4.595195 4.680181 4.680438 3.310351 6.228008 6.578190 6.495043 5.294881 5.189007 3.689994 0.000000 5.800611 2.566037 5.097195 5.469849 4.736690 5.077875 3.459299 2.188402 3.915146 5.027515 6.468709 1.094489 3.436792 2.166785 4.037220 4.776270 5.755408 6.477514 4.775810 4.235150 6.001431 2.527332 5.009073 4.120448 5.892623 5.362706 6.721653 7.269512 6.756873 6.642991 0.000000 4.797063 2.790918 6.897995 5.436726 4.724960 6.006995 3.444959 3.918938 2.170828 7.532566 8.061877 3.453373 1.094228 2.193371 2.592989 4.109075 4.984012 6.384793 5.533506 5.323422 6.727210 5.015840 2.499028 6.883401 8.185633 8.273122 8.765234 8.699982 7.874492 5.738215 4.348092 0.000000 6.968777 2.121533 8.122858 7.119548 6.600091 7.277152 5.169577 5.105555 4.192910 8.376100 9.467276 4.078819 2.840545 2.752867 1.109989 2.188895 6.657943 8.171298 7.315512 6.349484 7.895083 6.114673 4.729336 7.501765 8.934603 9.107967 10.114560 10.041844 9.505681 7.910380 4.515907 2.343592 0.000000 6.778862 2.120783 8.479242 7.472598 6.597309 7.819065 5.156759 5.086290 4.187182 8.864560 9.750969 4.062464 2.839636 2.746701 1.109857 2.188820 7.166537 8.467153 7.183131 6.999188 8.613124 6.090825 4.715802 8.043222 9.595808 9.458621 10.296409 10.480372 9.670189 7.760901 4.493784 2.347618 1.801134 0.000000 9.162140 3.383684 10.265577 9.502669 8.821237 9.591813 7.330340 7.025107 6.440285 10.370872 11.647557 5.769559 5.029519 4.601558 2.171869 1.105319 9.130184 10.560363 9.400427 8.626161 10.266584 7.939704 7.004214 9.407614 10.986021 10.968534 12.174696 12.295654 11.725521 10.137681 5.841476 4.520228 2.535821 2.535061 0.000000 8.784332 2.660998 9.566034 9.144739 8.308545 9.134538 6.795617 6.220627 6.180662 9.593086 10.945567 4.877713 4.819656 3.998362 2.175573 1.103397 8.979680 10.202570 8.696671 8.183743 9.929733 7.003008 6.936527 8.617575 10.317833 10.040929 11.332108 11.691740 11.067609 9.771778 4.717082 4.656545 3.105314 2.534212 1.792984 0.000000 8.931713 2.662901 9.255317 8.861829 8.311948 8.679838 6.806498 6.237694 6.185497 9.148397 10.696847 4.892720 4.821102 4.003816 2.176168 1.103460 8.583203 9.961333 8.806875 7.640845 9.319506 7.025116 6.946482 8.119730 9.711868 9.715265 11.169810 11.304531 10.926559 9.891124 4.739621 4.655111 2.534386 3.105661 1.793010 1.788529 0.000000 0.9788348 0.2236528 0.1929564 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= 196 196 196 196 196 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8484 LenP2D= 27370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.56D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -711.871041798522 -711.968643062742 -0.097601264220 -712.171139620898 -0.202496558156 -712.181580214977 -0.010440594079 -712.192827578461 -0.011247363484 -712.194038084649 -0.001210506188 -712.194061643288 -0.000023558639 -712.194067508221 -0.000005864933 -712.193971467390 0.000096040831 -712.193971624145 -0.000000156755 -712.193971683112 -0.000000058967 -712.193971779379 -0.000000096267 -712.193971786334 -0.000000006955 -712.193971786504 -0.000000000170 -712.193971786532 -0.000000000028 -712.193971786543 -0.000000000011 -712.193971787 16 7.091293765588e+02 -3.873378903821e+03 1.345456631237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 402653184 MDV= 192312969 LenX= 192312969 LenY= 192271724 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.32636285e-01 2.45713420e-01 -4.11908515e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014201979 -0.018548656 -0.004918657 -0.012409821 0.006644800 0.001685508 0.006597538 0.014065376 -0.011213283 0.001901980 0.005521326 -0.003136795 0.003338002 -0.003452596 0.002373454 -0.004943613 -0.001279334 0.005370611 0.010948431 0.001165544 0.005773767 0.006482746 0.003303994 0.003108174 0.003379925 -0.007490932 -0.006968094 -0.005248795 -0.011123566 0.010363528 -0.010580205 -0.008137371 0.011129184 -0.000397534 -0.001527268 -0.001241319 -0.001022906 -0.001472870 -0.001434846 0.004394418 0.009338086 0.007231869 0.002052390 0.007684727 0.006135684 -0.007803733 0.001421863 -0.000912437 -0.001753192 -0.000160602 0.001762238 0.002043996 -0.000268707 0.001113372 -0.002030561 0.007530716 -0.005495287 0.004632323 -0.002610765 0.001798460 0.004659985 0.002956813 -0.001587108 0.002602818 0.000273094 0.001924383 0.000727749 -0.000674149 0.000894713 -0.002124068 0.000473802 -0.001157751 0.004917979 0.004651232 -0.008432661 0.002098750 0.000607107 0.001719449 0.001181115 0.000857661 0.001868287 0.003146684 0.006895685 -0.008134958 0.001176772 -0.001265892 -0.000694889 0.013682883 -0.006718627 0.002363314 -0.002815133 0.003690461 0.002162373 -0.005690048 -0.002877048 -0.003740262 -0.002823149 -0.002596357 -0.004304199 -0.003229591 -0.003883924 -0.002213400 -0.005608252 -0.002234867 -0.003188816 0.000549246 -0.002627771 0.003007873 0.002166852 0.001869014 -0.003011483 0.018548656 0.005532817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -712.203304272531 -712.203319774004 -0.000015501473 -712.203319525843 0.000000248161 -712.203319936873 -0.000000411030 -712.203319944695 -0.000000007821 -712.203319950462 -0.000000005767 -712.203319950654 -0.000000000192 -712.203319950683 -0.000000000029 -712.203319950685 -0.000000000002 -712.203319951 9 7.085725774878e+02 -3.858693494402e+03 1.338354445925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 402653184 MDV= 192312969 LenX= 192312969 LenY= 192271724 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S 1.13237 0.85943 0.94425 0.93267 1.09088 0.99870 1.34093 0.33915 0.30156 0.53035 1.13234 0.85934 0.94463 0.90925 0.97967 1.21337 1.23436 0.17693 0.41048 0.40955 1.15941 0.83094 0.83259 0.73452 0.99375 0.95069 1.06093 0.16618 0.12130 0.25021 1.17432 0.81412 0.72710 0.63030 0.89613 0.86859 0.89142 0.17528 0.13615 0.18151 1.17444 0.81399 0.73959 0.62089 0.91201 0.70073 0.93165 0.13679 0.00318 0.14842 1.17436 0.81420 0.73104 0.62895 0.92139 0.88527 0.81499 0.20283 0.09965 0.08720 1.17435 0.81398 0.75327 0.40566 0.88887 0.87031 0.84093 -0.15583 -0.04090 -0.00283 1.17439 0.81401 0.75191 0.55383 0.92120 0.85928 0.83290 0.13773 0.14711 0.21578 1.17438 0.81397 0.74906 0.57950 0.90047 0.88242 0.82767 0.04566 0.20180 0.21935 1.17431 0.81432 0.73462 0.68400 0.94492 0.79164 0.93479 0.22908 0.08582 0.21752 1.17429 0.81435 0.73343 0.68777 0.80994 0.92889 0.93634 0.10758 0.20442 0.22314 1.17434 0.81410 0.74732 0.54990 0.90233 0.88260 0.84477 0.04771 0.21566 0.20400 1.17431 0.81412 0.74453 0.53360 0.92606 0.86322 0.84902 0.10120 0.13210 0.21490 1.17447 0.81403 0.77602 0.31384 0.78697 0.86793 0.87342 -0.05722 0.04837 0.06893 1.17442 0.81422 0.74732 0.60665 0.77951 0.91518 0.88593 0.03932 0.13800 0.14135 1.17422 0.81433 0.72525 0.68990 0.88040 0.90841 0.92930 0.15027 0.19188 0.22300 0.51026 0.25439 0.51505 0.28999 0.51578 0.25969 0.51458 0.24609 0.51099 0.29861 0.51360 0.22436 0.51233 0.22267 0.51322 0.25521 0.50873 0.30053 0.51321 0.26682 0.51300 0.26398 0.50829 0.30159 0.51592 0.25785 0.49135 0.17742 0.51261 0.24094 0.51701 0.24300 0.51486 0.28060 0.51464 0.27809 0.50790 0.28692 0.50850 0.25979 0.50860 0.26106 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.470302 -0.269925 -0.100513 -0.494925 -0.181684 -0.359867 0.452201 -0.408122 -0.394276 -0.611010 -0.620149 -0.382710 -0.353059 0.333239 -0.241905 -0.686948 0.235351 0.194959 0.224525 0.239329 0.190403 0.262038 0.265007 0.231575 0.190731 0.219971 0.223021 0.190119 0.226229 0.331225 0.246446 0.239993 0.204534 0.207278 0.205175 0.231710 0.230337 0.00000 5.93293074e-01 2.99128721e-01 -6.30410690e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5080 0.7603 -1.6023 2.3280 -73.4024 -99.2920 -97.4817 0.4113 4.6340 3.2598 16.6563 -9.2333 -7.4230 0.4113 4.6340 3.2598 -52.8983 -32.4558 33.6816 12.6095 -33.5141 -10.3216 -9.4915 -11.6233 9.0484 3.5378 -5420.8297 -1205.3514 -414.1384 -1.9746 32.1627 -10.8962 -84.8922 -74.6975 -98.2970 -1128.5649 -1045.8896 -260.2078 -22.8512 -22.8568 17.2612 0 -712.20332 3.487E-9 3.178E-5 12.3835866,-6.8647455,-5.518841,0.3057651,3.4452903,2.4235731 C01 [X(C13H21N1O2)] 0.5932931 0.2991287 -0.6304107 @ -0.000043067 0.000057818 -0.000007556 -0.000024015 0.000081046 0.000039414 -0.000044407 -0.000026342 0.000005548 0.000067899 0.000065996 -0.000015602 -0.000076902 -0.000003157 -0.000015104 -0.000080881 -0.000062849 -0.000035513 0.000016770 -0.000012842 0.000018740 -0.000043405 0.000030342 0.000013717 -0.000037952 0.000022455 -0.000004392 -0.000040478 0.000039657 0.000078120 0.000054067 -0.000056519 0.000077149 0.000001691 -0.000070411 -0.000057448 0.000066395 -0.000022689 -0.000005180 0.000029105 -0.000023662 0.000023232 -0.000041969 -0.000016950 -0.000023650 0.000021773 0.000062311 0.000057691 -0.000008249 0.000008513 0.000000498 0.000005030 -0.000014328 0.000009860 0.000020826 -0.000004536 0.000005733 -0.000007644 -0.000008497 0.000021649 0.000025210 -0.000004546 -0.000009292 0.000004877 0.000000103 -0.000016616 -0.000013901 0.000004330 -0.000006785 0.000025664 -0.000016615 -0.000008565 0.000025417 0.000009831 -0.000027513 0.000012679 -0.000008259 -0.000015998 -0.000013944 0.000012097 -0.000018230 0.000008975 0.000016720 -0.000029522 -0.000012719 0.000020262 -0.000021307 0.000064690 -0.000023538 -0.000008624 0.000005923 0.000007841 0.000015611 0.000019438 -0.000006839 -0.000004728 0.000001844 -0.000005506 -0.000001119 0.000003912 -0.000004964 -0.000006897 0.000014563 -0.000019203 -0.000010254 -0.000001750 -0.000012658 -0.000011757 -0.000005468 -0.000014409 -0.000005309 202.1445999999999 AuxInfo=1/0/N:16,10,11,15,8,9,12,13,4,6,7,14,5,3,1,2/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:37OONCCCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3s4;s5;s7;s7;s3;s3;s8;s9;s2s12s13;s2;s15;s4;s4;s5;s6;s6;s8;s9;s10;s10;s10;s11;s11;s11;s1;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000212353 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,10,11,15,8,9,12,13,4,6,7,14,5,3,1,2/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:37OONCCCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3s4;s5;s7;s7;s3;s3;s8;s9;s2s12s13;s2;s15;s4;s4;s5;s6;s6;s8;s9;s10;s10;s10;s11;s11;s11;s1;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22061.inp" -scrdir="/scratch/" chk=000212353-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000212353 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000369 0.000065 0.091735 0.028419 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.812600e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1099.5631630032 202 468 202 61 61 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:16,10,11,15,8,9,12,13,4,6,7,14,5,3,1,2/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:37OONCCCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3s4;s5;s7;s7;s3;s3;s8;s9;s2s12s13;s2;s15;s4;s4;s5;s6;s6;s8;s9;s10;s10;s10;s11;s11;s11;s1;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.399884 0.000000 4.428943 6.979898 0.000000 2.476019 6.508296 2.537622 0.000000 1.482559 5.765870 3.071354 1.553925 0.000000 3.876796 6.480834 1.486217 1.542325 2.599645 0.000000 2.414047 4.246548 3.691877 2.564294 1.520375 3.134426 0.000000 3.690829 3.690236 3.541726 3.416356 2.549865 3.373410 1.419556 0.000000 2.788869 3.766494 4.972960 3.399482 2.555033 4.148803 1.413247 2.436177 0.000000 5.784901 7.115724 1.478360 3.833211 4.351849 2.448007 4.611156 4.061871 5.846332 0.000000 4.789073 8.359189 1.476555 3.079791 3.715811 2.475233 4.736721 4.795780 6.008734 2.444148 0.000000 4.822828 2.388120 4.730250 4.645063 3.849141 4.489703 2.459990 1.407519 2.820870 4.949533 6.077753 0.000000 4.173260 2.500678 5.892969 4.640317 3.858755 5.109879 2.462160 2.824906 1.413558 6.510423 7.087517 2.454300 0.000000 5.018330 1.406558 5.788637 5.151417 4.363015 5.249044 2.843037 2.444607 2.445857 6.122018 7.114477 1.417521 1.417705 0.000000 7.046061 1.474578 8.180067 7.366630 6.651874 7.508740 5.158551 4.908788 4.312570 8.406053 9.530982 3.739028 2.899840 2.465550 0.000000 8.524123 2.410143 9.339324 8.756109 8.057938 8.754858 6.544457 6.098311 5.803900 9.389884 10.737241 4.788163 4.398410 3.732470 1.526646 0.000000 2.704211 6.377483 3.467366 1.107243 2.174391 2.165287 2.791795 3.820699 3.166039 4.599483 4.074505 4.845328 4.352317 5.066550 7.053299 8.474897 0.000000 2.675977 7.580396 2.857723 1.110657 2.180575 2.187264 3.503002 4.379437 4.317052 4.256253 2.829065 5.674456 5.633593 6.206552 8.419996 9.829671 1.780020 0.000000 2.133960 6.206519 2.718820 2.174795 1.108963 2.827428 2.156020 2.671512 3.409107 4.003168 3.196962 4.060564 4.588303 4.845785 7.236151 8.566456 3.082011 2.520301 0.000000 4.201872 5.546678 2.099915 2.164666 2.859814 1.105835 2.813568 2.806226 3.704904 2.568172 3.400396 3.682221 4.418066 4.404217 6.589951 7.775659 2.462995 3.087936 3.217614 0.000000 4.653403 7.287566 2.162888 2.178224 3.548917 1.122098 4.135472 4.428274 4.984826 2.804102 2.750482 5.444164 5.917080 6.113303 8.243044 9.468021 2.476477 2.500291 3.840652 1.790901 0.000000 4.050399 4.561381 2.869294 3.482676 2.742301 3.156928 2.175472 1.096977 3.428252 3.281709 4.088255 2.174053 3.921863 3.439686 5.875092 6.961522 4.147472 4.310284 2.450455 2.769710 4.235815 0.000000 2.441998 4.670273 5.471859 3.461282 2.746707 4.519680 2.163664 3.424094 1.094342 6.501955 6.327901 3.914853 2.178811 3.439913 4.975073 6.499425 3.027358 4.202842 3.730473 4.263430 5.234912 4.325799 0.000000 5.877089 6.197450 2.122081 4.046276 4.397196 2.674796 4.280313 3.505356 5.416372 1.104876 3.397266 4.147338 5.868459 5.319788 7.508710 8.412338 4.669333 4.711354 4.178804 2.313242 3.162682 2.831626 6.197278 0.000000 6.478965 7.839036 2.179260 4.273873 5.095284 2.785070 5.418190 4.983991 6.555538 1.119923 2.792658 5.808358 7.217963 6.885246 9.070817 10.033752 4.905273 4.594276 4.869702 2.966180 2.679067 4.311368 7.138505 1.799156 0.000000 6.353584 7.665040 2.123653 4.641357 4.952437 3.404860 5.249825 4.563323 6.567125 1.104930 2.668281 5.430639 7.213398 6.718826 9.027556 9.946477 5.516661 4.953813 4.379611 3.584547 3.811215 3.609009 7.260100 1.789891 1.799085 0.000000 5.502322 8.824718 2.117612 4.061686 4.433630 3.421479 5.375953 5.231358 6.726677 2.644604 1.104661 6.471641 7.744939 7.632737 10.078894 11.217778 5.101856 3.830799 3.694970 4.208463 3.761215 4.357624 7.125350 3.641563 3.081284 2.388092 0.000000 5.490702 9.074751 2.175552 3.515412 4.487771 2.792107 5.517676 5.644289 6.692968 2.806432 1.120385 6.875054 7.772362 7.848980 10.203545 11.408169 4.336259 3.133430 4.149982 3.759655 2.595109 5.006664 6.939078 3.822730 2.693494 3.138015 1.800899 0.000000 4.061231 8.478663 2.131896 2.754810 3.254398 2.753748 4.527758 4.857695 5.737438 3.402348 1.103724 6.229244 6.948550 7.156036 9.569812 10.860968 3.776362 2.218107 2.728389 3.763292 3.123751 4.276154 5.903969 4.230507 3.826450 3.649460 1.781776 1.798558 0.000000 0.990831 7.365597 4.520330 2.583579 2.026764 4.042832 3.277047 4.483551 3.737967 5.963481 4.573333 5.702144 5.137728 5.974935 8.022190 9.503555 2.896972 2.350313 2.433148 4.595195 4.680182 4.680438 3.310351 6.228008 6.578190 6.495043 5.294881 5.189007 3.689995 0.000000 5.800611 2.566037 5.097195 5.469850 4.736690 5.077874 3.459299 2.188402 3.915146 5.027515 6.468709 1.094489 3.436793 2.166785 4.037220 4.776270 5.755408 6.477515 4.775811 4.235150 6.001431 2.527332 5.009073 4.120448 5.892623 5.362706 6.721654 7.269511 6.756873 6.642992 0.000000 4.797063 2.790918 6.897994 5.436726 4.724960 6.006995 3.444959 3.918938 2.170828 7.532565 8.061877 3.453373 1.094227 2.193371 2.592989 4.109074 4.984012 6.384793 5.533506 5.323422 6.727210 5.015840 2.499028 6.883401 8.185633 8.273122 8.765234 8.699981 7.874492 5.738215 4.348092 0.000000 6.968778 2.121534 8.122858 7.119548 6.600091 7.277153 5.169577 5.105555 4.192910 8.376099 9.467276 4.078819 2.840545 2.752867 1.109989 2.188894 6.657944 8.171299 7.315513 6.349484 7.895083 6.114673 4.729336 7.501765 8.934603 9.107967 10.114561 10.041844 9.505681 7.910380 4.515907 2.343592 0.000000 6.778863 2.120783 8.479242 7.472599 6.597309 7.819065 5.156759 5.086290 4.187182 8.864559 9.750969 4.062464 2.839636 2.746700 1.109857 2.188819 7.166538 8.467154 7.183131 6.999188 8.613124 6.090825 4.715802 8.043222 9.595808 9.458621 10.296409 10.480371 9.670190 7.760902 4.493784 2.347619 1.801134 0.000000 9.162141 3.383685 10.265576 9.502669 8.821236 9.591813 7.330340 7.025107 6.440286 10.370872 11.647557 5.769559 5.029519 4.601557 2.171869 1.105318 9.130184 10.560364 9.400427 8.626161 10.266585 7.939704 7.004214 9.407614 10.986021 10.968533 12.174696 12.295654 11.725521 10.137681 5.841476 4.520228 2.535820 2.535061 0.000000 8.784332 2.660998 9.566034 9.144739 8.308544 9.134538 6.795617 6.220627 6.180662 9.593085 10.945567 4.877712 4.819656 3.998362 2.175573 1.103398 8.979680 10.202570 8.696670 8.183743 9.929733 7.003008 6.936527 8.617574 10.317833 10.040928 11.332108 11.691739 11.067609 9.771778 4.717082 4.656544 3.105313 2.534211 1.792984 0.000000 8.931713 2.662901 9.255317 8.861829 8.311948 8.679839 6.806498 6.237694 6.185497 9.148397 10.696847 4.892720 4.821102 4.003816 2.176168 1.103460 8.583203 9.961333 8.806875 7.640845 9.319507 7.025116 6.946482 8.119730 9.711868 9.715265 11.169810 11.304531 10.926559 9.891124 4.739621 4.655110 2.534387 3.105661 1.793010 1.788528 0.000000 C13H21NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:16,10,11,15,8,9,12,13,4,6,7,14,5,3,1,2/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:37OONCCCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3s4;s5;s7;s7;s3;s3;s8;s9;s2s12s13;s2;s15;s4;s4;s5;s6;s6;s8;s9;s10;s10;s10;s11;s11;s11;s1;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9788348 0.2236528 0.1929564 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= 9591 NPrTT= 47985 LenC2= 8484 LenP2D= 27370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.56D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -711.895536604850 -711.983972615672 -0.088436010821 -712.178685964680 -0.194713349009 -712.188915095213 -0.010229130533 -712.201741147709 -0.012826052496 -712.203127303970 -0.001386156260 -712.203160849858 -0.000033545889 -712.203167664089 -0.000006814231 -712.203331293388 -0.000163629299 -712.203331425994 -0.000000132606 -712.203331562314 -0.000000136319 -712.203331642642 -0.000000080328 -712.203331651154 -0.000000008512 -712.203331651435 -0.000000000281 -712.203331651461 -0.000000000026 -712.203331651487 -0.000000000026 -712.203331651 16 7.085724046990e+02 -3.858693313570e+03 1.338354414216e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523168. IVT= 143800 IEndB= 143800 NGot= 402653184 MDV= 192312629 LenX= 192312629 LenY= 192271384 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= 20503 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390177. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.60D-15 1.00D-09 XBig12= 2.86D+02 1.05D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 7.93D+01 1.95D+00. 111 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 2.36D-01 5.69D-02. 111 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 6.46D-05 6.83D-04. 54 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 6.97D-09 7.28D-06. 3 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 6.88D-13 1.11D-07. 2 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 3.73D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 503 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.197 9.111 149.583 -8.728 12.363 108.722 322.002 21.575 273.061 -22.211 39.116 186.268 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2106.100S 2017-11-18T16:59:14.000+01:00 -18.77917 -18.75048 -13.99079 -9.95184 -9.94972 -9.94350 -9.91750 -9.91182 -9.90982 -9.89574 -9.89481 -9.89473 -9.89277 -9.89157 -9.89123 -9.88900 -0.95460 -0.91727 -0.83550 -0.76555 -0.71052 -0.69286 -0.66530 -0.65659 -0.63717 -0.60697 -0.57406 -0.55917 -0.53417 -0.51724 -0.49964 -0.47111 -0.45102 -0.43166 -0.42280 -0.41752 -0.41120 -0.40216 -0.39284 -0.38258 -0.37898 -0.36272 -0.34970 -0.34691 -0.34383 -0.34228 -0.33914 -0.33326 -0.32376 -0.31638 -0.31010 -0.30408 -0.30031 -0.28959 -0.27030 -0.26426 -0.26001 -0.21607 -0.21151 -0.17922 -0.16175 -0.02652 -0.01599 0.04627 0.06352 0.07251 0.08990 0.09260 0.09778 0.10259 0.10554 0.11170 0.11652 0.12520 0.13988 0.14234 0.14813 0.15062 0.15730 0.16137 0.16538 0.16727 0.17063 0.17869 0.18016 0.18205 0.18864 0.19104 0.19607 0.20402 0.21144 0.21464 0.22161 0.22363 0.23402 0.24680 0.25675 0.27340 0.27425 0.27512 0.28178 0.29444 0.30334 0.31031 0.31655 0.32129 0.32739 0.33347 0.33655 0.34417 0.35493 0.35975 0.36428 0.36913 0.38086 0.38981 0.39629 0.39958 0.40783 0.41338 0.41427 0.43223 0.43737 0.44433 0.45434 0.46176 0.47291 0.48447 0.50937 0.52003 0.53732 0.55294 0.57209 0.58021 0.60965 0.63092 0.64424 0.66306 0.67177 0.67968 0.70998 0.73576 0.74927 0.80578 0.81444 0.82638 0.82877 0.84404 0.85724 0.87281 0.91695 0.93478 0.93751 0.93914 0.95645 0.96464 0.98248 1.00174 1.01393 1.04507 1.04702 1.05404 1.05787 1.07434 1.07612 1.08227 1.08489 1.09504 1.12780 1.14112 1.15400 1.16492 1.16763 1.18998 1.23216 1.24981 1.25724 1.28188 1.30744 1.36085 1.36596 1.41841 1.50278 1.51759 1.74804 1.81198 22.31979 22.50434 22.50598 22.54345 22.58243 22.59343 22.59680 22.63162 22.63265 22.66489 22.68310 22.74063 22.80357 31.52400 41.53490 41.57731 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.470278 -0.269903 -0.100631 -0.495049 -0.181809 -0.359563 0.452283 -0.408044 -0.394399 -0.610974 -0.620167 -0.382710 -0.353085 0.333244 -0.242012 -0.686904 0.235339 0.194985 0.224551 0.239288 0.190321 0.262049 0.265056 0.231575 0.190721 0.219964 0.223024 0.190135 0.226260 0.331235 0.246423 0.240006 0.204556 0.207314 0.205169 0.231700 0.230331 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C C C C C C C C -0.139043 -0.269903 -0.100631 -0.064726 0.042741 0.070046 0.452283 -0.145995 -0.129343 0.031287 0.019252 -0.136287 -0.113079 0.333244 0.169857 -0.019704 0.00000 5.67605635e-01 -1.37994413e-01 7.05463450e-01 2.15196802e+02 9.11085070e+00 1.49582613e+02 -8.72828138e+00 1.23626548e+01 1.08721935e+02 -4.6211 -0.0007 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