Gaussian 09 GINC-KIMIK2035 CBGUSER 000264955 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:9,10,14,15,16,13,11,12,7,6,8,5,4,3,1,2/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:37OONCC3C3CC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s3s6;s2s5;s4;s4;s6;s8;s11s12;s3;s3;s2;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s1;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30132.inp" -scrdir="/scratch/" chk=000264955.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264955 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 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 4 28 8 16 7 14 15 5 9 10 6 8 7 11 17 18 12 19 20 21 22 23 24 13 25 13 26 27 29 30 31 32 33 34 35 36 37 1.4387 0.9908 1.3834 1.4474 1.5037 1.4954 1.4921 1.5333 1.5358 1.5317 1.3992 1.4252 1.514 1.4154 1.1122 1.1231 1.3964 1.0953 1.0977 1.0944 1.0957 1.0961 1.0964 1.3875 1.0876 1.3991 1.0833 1.0896 1.1017 1.1029 1.0994 1.1012 1.0991 1.1037 1.0937 1.0938 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 7 7 14 1 1 1 5 5 9 4 4 6 5 5 7 3 3 3 6 6 17 2 2 5 4 4 4 19 19 20 4 4 4 22 22 23 6 6 13 8 8 13 11 11 12 3 3 3 29 29 30 3 3 3 32 32 33 2 2 2 35 35 36 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 28 16 14 15 15 5 9 10 9 10 10 6 8 8 7 11 11 6 17 18 17 18 18 5 12 12 19 20 21 20 21 21 22 23 24 23 24 24 13 25 25 13 26 26 12 27 27 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 110.8505 118.3552 109.4908 111.8087 110.2397 112.8854 106.9621 102.4743 110.4315 110.6143 113.2415 125.7537 117.519 116.7193 124.0204 120.4462 115.4993 111.1015 112.8249 107.5448 110.0993 109.0038 106.0454 113.9616 122.8107 123.2261 110.4132 111.5842 111.515 107.7387 107.9555 107.4647 110.7669 110.5033 111.2779 107.102 108.4524 108.6079 121.1537 119.2365 119.6097 118.3629 121.8635 119.7733 120.0699 120.3555 119.5739 108.8382 109.1484 114.9862 107.09 108.2271 108.2688 109.0966 114.9522 108.8125 108.4033 107.0578 108.2364 110.4028 110.4158 101.6688 111.9559 110.9901 110.9612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 16 16 8 8 8 14 14 14 15 15 15 7 7 7 15 15 15 7 7 7 14 14 14 1 1 9 9 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 9 9 9 4 4 8 8 4 4 6 6 5 5 5 11 11 11 5 5 7 7 2 2 5 5 6 6 25 25 8 8 26 26 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 4 4 4 8 8 16 16 16 7 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 8 8 8 8 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 9 10 5 12 35 36 37 6 17 18 6 17 18 29 30 31 29 30 31 32 33 34 32 33 34 6 8 6 8 6 8 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 7 11 7 11 2 12 2 12 3 17 18 3 17 18 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 27 -67.7564 53.9048 173.2457 179.1657 -0.378 62.6433 -61.6965 -179.5128 -175.5363 60.2656 -56.3225 61.9912 -62.2069 -178.795 175.4833 58.922 -62.9425 -61.1133 -177.6746 60.4609 -179.6327 58.3906 -63.1528 58.3235 -63.6532 174.8034 -1.7049 179.3563 -121.386 59.6753 112.4546 -66.4841 47.9942 167.7851 -72.0243 171.1894 -69.0197 51.1709 -64.1387 55.6522 175.8427 63.5183 -55.0092 -175.7546 -57.0625 -175.59 63.6646 178.3647 59.8372 -60.9082 -2.6638 179.5595 176.2824 -1.4942 1.207 -179.2515 -177.8288 1.7127 82.0226 -152.2467 -36.3138 -100.101 25.6297 141.5626 0.4292 -179.6445 -177.5292 2.397 178.7129 -1.0839 -0.7886 179.4146 0.5547 -179.7541 -179.3712 0.3199 -0.3756 179.9309 179.4255 -0.268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 222 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= 8994 LenP2D= 29658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.36D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00320 0.00427 0.00450 0.00526 0.00639 0.00944 0.01065 0.01453 0.01605 0.01795 0.01933 0.02036 0.02072 0.02122 0.02138 0.02157 0.02177 0.03354 0.04912 0.05394 0.05433 0.05521 0.05845 0.05968 0.06261 0.06496 0.06955 0.07013 0.07291 0.07341 0.07939 0.09890 0.10102 0.10613 0.12096 0.14751 0.15381 0.15776 0.15863 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16015 0.16044 0.16125 0.16390 0.16615 0.17353 0.17802 0.18195 0.20319 0.22004 0.23427 0.23743 0.24744 0.25373 0.27019 0.28669 0.28896 0.29235 0.30474 0.31316 0.32024 0.32257 0.32589 0.32898 0.33229 0.33323 0.33403 0.33510 0.33603 0.33766 0.33883 0.33948 0.34143 0.34148 0.34222 0.34292 0.34345 0.34385 0.34392 0.34842 0.34966 0.35065 0.35521 0.36329 0.38618 0.39916 0.40987 0.43006 0.44549 0.45350 0.46583 0.47173 0.49440 0.52896 1.32494 RFO step: Lambda=-1.43032631D-06. 1 2 3 0.00207528 0.00000296 0.00000000 0.00000135 0.00000015 0.00000015 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 2.77085 1.95242 2.66720 2.76354 2.84049 2.80602 2.80154 2.96142 2.94196 2.92622 2.71202 2.71972 2.89469 2.69089 2.10443 2.08490 2.67319 2.08709 2.08074 2.09159 2.08656 2.08642 2.07828 2.65323 2.07114 2.65979 2.06625 2.06984 2.08596 2.08598 2.10670 2.08647 2.10742 2.08292 2.09326 2.09301 2.07952 1.90343 2.06859 1.93625 1.97672 1.95637 1.97010 1.87330 1.80634 1.92396 1.93659 1.95039 2.17937 2.07395 2.02986 2.18394 2.09933 1.99953 1.99224 1.91551 1.85390 1.88755 1.92340 1.88896 2.03402 2.10665 2.14252 1.88425 1.95982 1.91919 1.91200 1.88573 1.90141 1.91469 1.88374 1.95257 1.88500 1.91149 1.91499 2.12647 2.07045 2.08627 2.08748 2.10713 2.08858 2.08068 2.10529 2.09721 1.91064 1.90771 1.96403 1.89096 1.89187 1.89724 1.90829 1.96002 1.91411 1.89301 1.89708 1.89023 1.94745 1.94712 1.83064 1.91232 1.91229 1.91226 -0.87740 1.24605 -2.97241 3.12233 -0.01772 1.08398 -1.06151 -3.13026 -3.03909 1.12217 -0.91608 1.02634 -1.09558 -3.13383 3.08010 1.01145 -1.09820 -0.97420 -3.04285 1.13068 -3.04778 1.13331 -0.96927 1.02827 -1.07383 3.10678 0.04460 -3.09907 -2.04999 1.08953 2.06307 -1.08060 0.94907 3.05859 -1.10442 3.10115 -1.07251 1.04766 -1.01987 1.08965 -3.07336 1.11076 -0.93907 -3.04747 -1.00697 -3.05679 1.11799 3.12118 1.07135 -1.03705 -0.02953 -3.13946 3.11410 0.00417 -0.00469 3.13532 3.13499 -0.00817 1.09648 -3.04943 -0.98775 -2.07518 0.06210 2.12379 0.00261 -3.14148 -3.11052 0.02858 -3.13791 0.00217 0.00532 -3.13779 -0.00572 3.13819 3.13839 -0.00088 0.00180 3.14108 -3.13829 0.00099 -0.00015 -0.00007 0.00010 -0.00005 0.00004 0.00005 -0.00008 0.00004 -0.00004 -0.00004 -0.00007 -0.00009 0.00010 -0.00015 -0.00005 0.00011 -0.00009 -0.00006 -0.00004 -0.00009 -0.00008 -0.00009 -0.00003 -0.00015 -0.00003 -0.00021 -0.00008 -0.00006 -0.00006 -0.00003 -0.00004 -0.00007 -0.00004 -0.00001 -0.00006 -0.00007 -0.00002 -0.00028 0.00017 0.00006 -0.00008 0.00000 -0.00007 0.00005 -0.00004 -0.00003 0.00012 -0.00003 -0.00002 0.00001 0.00001 0.00020 -0.00007 -0.00013 0.00020 -0.00017 0.00005 -0.00006 -0.00005 0.00002 -0.00005 0.00005 0.00000 -0.00001 -0.00009 0.00013 0.00004 -0.00004 -0.00002 0.00000 -0.00006 0.00005 0.00001 -0.00002 0.00001 0.00007 -0.00004 -0.00002 -0.00002 0.00005 -0.00003 0.00002 0.00000 -0.00002 -0.00003 -0.00003 0.00009 0.00001 -0.00002 -0.00003 -0.00005 0.00007 -0.00003 -0.00002 0.00004 -0.00002 -0.00001 0.00000 -0.00007 0.00002 0.00003 0.00003 0.00010 0.00005 0.00002 -0.00005 0.00000 0.00002 0.00000 0.00000 -0.00009 -0.00002 0.00001 -0.00008 -0.00001 0.00002 0.00002 0.00003 0.00003 -0.00004 -0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00008 0.00002 0.00009 0.00001 0.00007 0.00003 0.00001 0.00001 -0.00004 -0.00006 -0.00006 0.00006 0.00004 0.00004 -0.00004 -0.00002 -0.00002 0.00000 0.00003 0.00002 -0.00002 0.00001 0.00000 0.00007 0.00008 0.00001 0.00002 -0.00002 -0.00007 0.00004 -0.00001 0.00015 0.00002 -0.00002 0.00014 0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00005 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00019 0.00003 0.00010 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0.00003 -0.00133 -0.00036 0.00043 0.00027 0.00032 -0.00363 -0.00294 -0.00296 -0.00359 -0.00290 -0.00292 -0.00020 -0.00011 -0.00012 -0.00041 -0.00032 -0.00033 0.00029 0.00039 0.00035 0.00024 0.00034 0.00031 -0.00090 0.00147 -0.00050 0.00187 -0.00075 0.00162 0.00129 0.00110 0.00107 0.00079 0.00060 0.00057 0.00141 0.00122 0.00119 -0.00105 -0.00073 -0.00080 -0.00100 -0.00068 -0.00075 -0.00116 -0.00084 -0.00090 0.00153 0.00184 -0.00078 -0.00047 -0.00080 -0.00179 0.00136 0.00038 0.00088 -0.00005 -0.00006 0.00059 -0.00035 -0.00036 0.00025 0.00019 0.00053 0.00047 -0.00106 -0.00051 -0.00003 0.00051 0.00011 -0.00012 0.00017 -0.00006 -0.00022 0.00001 -0.00076 -0.00053 2.77080 1.95244 2.66739 2.76342 2.84048 2.80603 2.80137 2.96143 2.94182 2.92612 2.71173 2.71942 2.89473 2.69061 2.10431 2.08518 2.67310 2.08695 2.08070 2.09138 2.08638 2.08623 2.07822 2.65301 2.07107 2.65949 2.06606 2.06972 2.08583 2.08590 2.10662 2.08631 2.10734 2.08289 2.09313 2.09287 2.07947 1.90298 2.06924 1.93644 1.97643 1.95640 1.96982 1.87325 1.80628 1.92375 1.93721 1.95036 2.17917 2.07400 2.03002 2.18396 2.09920 1.99963 1.99239 1.91483 1.85449 1.88733 1.92353 1.88900 2.03366 2.10707 2.14245 1.88421 1.95931 1.91980 1.91213 1.88566 1.90133 1.91468 1.88335 1.95290 1.88492 1.91152 1.91509 2.12653 2.07038 2.08627 2.08742 2.10735 2.08842 2.08072 2.10531 2.09716 1.91052 1.90760 1.96438 1.89100 1.89181 1.89712 1.90804 1.96033 1.91403 1.89291 1.89730 1.89015 1.94741 1.94715 1.83030 1.91245 1.91238 1.91237 -0.87681 1.24617 -2.97237 3.12100 -0.01808 1.08441 -1.06124 -3.12993 -3.04272 1.11923 -0.91904 1.02276 -1.09849 -3.13675 3.07991 1.01135 -1.09832 -0.97462 -3.04318 1.13035 -3.04749 1.13369 -0.96892 1.02851 -1.07349 3.10709 0.04370 -3.09760 -2.05049 1.09139 2.06232 -1.07898 0.95036 3.05970 -1.10335 3.10194 -1.07191 1.04823 -1.01846 1.09087 -3.07218 1.10971 -0.93979 -3.04827 -1.00797 -3.05747 1.11724 3.12002 1.07051 -1.03796 -0.02800 -3.13762 3.11331 0.00369 -0.00550 3.13353 3.13636 -0.00780 1.09736 -3.04948 -0.98781 -2.07459 0.06176 2.12342 0.00286 -3.14129 -3.10999 0.02905 -3.13897 0.00165 0.00529 -3.13727 -0.00561 3.13808 3.13856 -0.00094 0.00158 3.14109 -3.13906 0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000281 0.000065 0.008496 0.002075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.743213e-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 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 4 28 8 16 7 14 15 5 9 10 6 8 7 11 17 18 12 19 20 21 22 23 24 13 25 13 26 27 29 30 31 32 33 34 35 36 37 1.4663 1.0332 1.4114 1.4624 1.5031 1.4849 1.4825 1.5671 1.5568 1.5485 1.4351 1.4392 1.5318 1.424 1.1136 1.1033 1.4146 1.1044 1.1011 1.1068 1.1042 1.1041 1.0998 1.404 1.096 1.4075 1.0934 1.0953 1.1038 1.1039 1.1148 1.1041 1.1152 1.1022 1.1077 1.1076 1.1004 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0 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 4 8 7 7 14 1 1 1 5 5 9 4 4 6 5 5 7 3 3 3 6 6 17 2 2 5 4 4 4 19 19 20 4 4 4 22 22 23 6 6 13 8 8 13 11 11 12 3 3 3 29 29 30 3 3 3 32 32 33 2 2 2 35 35 36 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 28 16 14 15 15 5 9 10 9 10 10 6 8 8 7 11 11 6 17 18 17 18 18 5 12 12 19 20 21 20 21 21 22 23 24 23 24 24 13 25 25 13 26 26 12 27 27 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 109.0583 118.5213 110.9389 113.2578 112.092 112.8782 107.3322 103.4956 110.2349 110.9587 111.7492 124.8688 118.8285 116.3026 125.1307 120.2826 114.5644 114.1471 109.7504 106.2207 108.1487 110.2028 108.2297 116.5407 120.7019 122.7574 107.9598 112.2894 109.9617 109.5498 108.0445 108.9429 109.7038 107.9304 111.8738 108.0025 109.5201 109.7207 121.8377 118.6278 119.5343 119.6039 120.7294 119.6667 119.214 120.6245 120.1614 109.4714 109.3035 112.5304 108.3443 108.3961 108.7037 109.3368 112.3008 109.6706 108.4615 108.6945 108.3024 111.5809 111.5619 104.8877 109.5681 109.5659 109.5647 -DE/DX = -0.0003|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-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 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 28 28 28 16 16 8 8 8 14 14 14 15 15 15 7 7 7 15 15 15 7 7 7 14 14 14 1 1 9 9 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 9 9 9 4 4 8 8 4 4 6 6 5 5 5 11 11 11 5 5 7 7 2 2 5 5 6 6 25 25 8 8 26 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 4 4 4 8 8 16 16 16 7 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 8 8 8 8 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 9 10 5 12 35 36 37 6 17 18 6 17 18 29 30 31 29 30 31 32 33 34 32 33 34 6 8 6 8 6 8 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 7 11 7 11 2 12 2 12 3 17 18 3 17 18 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 -50.2711 71.3935 -170.3063 178.8964 -1.0152 62.1076 -60.8199 -179.3505 -174.1268 64.2956 -52.4874 58.8052 -62.7724 -179.5554 176.4769 57.952 -62.9222 -55.8177 -174.3426 64.7832 -174.6249 64.9337 -55.5352 58.9156 -61.5259 178.0053 2.5552 -177.5639 -117.4556 62.4253 118.2052 -61.9139 54.3778 175.2446 -63.2786 177.6827 -61.4505 60.0263 -58.4344 62.4324 -176.0908 63.6419 -53.8046 -174.6071 -57.6949 -175.1414 64.0561 178.8303 61.3839 -59.4187 -1.6917 -179.8777 178.4247 0.2387 -0.269 179.6406 179.622 -0.4684 62.8234 -174.7195 -56.5937 -118.8988 3.5582 121.684 0.1495 -179.9933 -178.2194 1.6378 -179.789 0.1241 0.305 -179.7819 -0.3278 179.8053 179.8162 -0.0506 0.1031 179.9705 -179.811 -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 = -0.0001|-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 = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-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 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:9,10,14,15,16,13,11,12,7,6,8,5,4,3,1,2/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:37OONCC3C3CC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s3s6;s2s5;s4;s4;s6;s8;s11s12;s3;s3;s2;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s1;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.129659 0.000000 2.895362 5.551774 0.000000 1.438727 2.697289 3.588808 0.000000 2.477246 2.355050 3.304026 1.533306 0.000000 2.916770 3.627871 2.488491 2.610698 1.399163 0.000000 2.688152 4.925804 1.503735 3.142682 2.572953 1.513972 0.000000 3.778154 1.383383 4.565298 2.530114 1.425172 2.404558 3.836399 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5.047675 6.040339 4.943446 0.000000 3.413722 2.280458 4.897107 2.221798 2.846176 4.143342 5.023557 2.881210 1.101082 2.871188 5.095153 4.153575 5.115634 6.130450 5.117774 3.382377 6.027056 5.248721 1.801676 0.000000 2.712174 3.566596 3.504086 2.196643 2.801764 3.614108 4.076158 3.468967 1.106819 3.525444 4.700898 4.602370 5.125244 4.675807 3.574991 4.809062 5.056540 4.464384 1.789452 1.796851 0.000000 2.630267 3.534604 4.750030 2.184011 2.784445 3.613112 4.054058 3.438367 3.523529 1.104159 4.692559 4.567354 5.099480 5.548112 5.850298 4.750710 4.966414 3.476942 3.776361 3.879156 4.357187 0.000000 2.518503 3.836110 5.090058 2.160903 3.507985 4.583758 4.907787 4.170774 2.795873 1.104088 5.839709 5.527895 6.243464 5.815056 6.107438 5.071435 5.969272 4.420974 2.543631 3.218638 3.780369 1.786538 0.000000 3.356157 2.292950 5.515733 2.208227 2.867164 4.175489 5.030790 2.908288 2.838587 1.099777 5.135344 4.186586 5.154337 6.563770 6.296462 3.375909 6.004612 4.773712 3.140746 2.699976 3.865564 1.800051 1.802216 0.000000 5.017553 5.298774 3.708329 4.831902 3.462586 2.173559 2.621773 3.887563 5.761195 5.773074 1.096001 3.418318 2.165552 4.718344 3.707840 6.149078 2.132268 3.408884 6.705451 6.092581 5.500797 5.500251 6.698535 6.135318 0.000000 5.999475 2.707807 6.292910 4.774558 3.492443 3.935633 5.459164 2.185710 5.155352 5.157840 3.416232 1.093412 2.167962 7.714094 6.230264 2.475407 5.814338 5.959083 6.189828 4.645048 5.347768 5.306688 6.206635 4.675172 4.321116 0.000000 6.319046 4.626508 5.678590 5.548883 3.983970 3.463147 4.663508 3.434654 6.235628 6.241297 2.176646 2.174842 1.095312 6.936809 5.479631 4.880623 4.526334 5.348071 7.308715 6.116402 6.134047 6.106011 7.311807 6.156528 2.502282 2.499018 0.000000 1.033178 4.683450 1.650861 2.051034 2.656681 2.708674 2.217576 4.044494 2.716126 3.287393 4.083716 5.072125 5.088284 2.506294 2.756301 6.129216 3.269763 2.238334 3.030006 3.732480 2.557841 3.531506 3.518900 4.187660 4.582621 6.090830 6.113705 0.000000 3.772323 7.431354 2.125104 4.946299 5.249343 4.660478 3.417973 6.605766 5.298028 6.132368 5.646716 7.331458 6.915543 1.103843 2.678374 8.827408 3.763972 3.601559 5.426198 6.328376 4.718091 6.221544 6.199756 7.079876 5.607245 8.388786 7.735077 2.900589 0.000000 3.051899 6.985036 2.122980 4.375158 4.702124 4.088315 2.683581 6.132423 5.206244 5.244477 5.168304 6.895204 6.484319 1.103854 3.408205 8.414393 3.098306 2.338099 5.340616 6.237803 4.966529 5.060680 5.338073 6.276117 5.158813 7.981534 7.343181 2.508354 1.789955 0.000000 4.314078 7.628085 2.171700 5.371265 5.239915 4.236254 2.777373 6.555814 6.097292 6.477941 4.916689 7.010781 6.298475 1.114818 2.800182 8.968157 2.600458 3.004941 6.450248 7.043252 5.602318 6.301088 6.770192 7.404555 4.580197 8.090757 6.972255 3.495623 1.799442 1.802929 0.000000 4.098595 6.403029 2.121533 4.617624 4.518813 4.007394 3.437869 5.559395 4.532264 6.120314 4.719233 6.095315 5.727973 2.699963 1.104112 7.624095 3.795148 4.210823 4.995499 5.319357 3.598304 6.458437 6.433101 6.796298 4.803479 7.040375 6.469185 3.089587 2.443428 3.677267 3.154617 0.000000 4.667570 6.602424 2.167087 5.098092 4.496987 3.482873 2.830283 5.461565 5.434463 6.526284 3.747888 5.637394 4.882297 2.770562 1.115200 7.742776 2.656925 3.798720 6.105994 6.124187 4.650793 6.615365 7.059539 7.175584 3.473134 6.606366 5.435092 3.697353 3.075654 3.794700 2.647413 1.800712 0.000000 3.798663 5.007402 2.124349 3.806670 3.194778 2.640757 2.711140 4.012152 3.887446 5.317289 3.136703 4.364528 3.988744 3.412079 1.102233 6.126570 3.099325 3.704843 4.692496 4.441402 3.068042 5.625965 5.902764 5.808238 3.406265 5.291093 4.735552 2.953787 3.682305 4.230765 3.804347 1.792798 1.797390 0.000000 6.265934 2.134778 7.095111 4.837267 4.151181 5.146208 6.620355 2.806152 4.611254 5.079487 5.131504 2.828005 4.163338 8.548889 6.993921 1.107705 7.251020 7.053147 5.485752 3.707173 4.941349 5.625310 5.909542 4.313640 6.153446 2.276599 4.667015 6.491489 9.015700 8.788343 9.155744 7.539534 7.630579 5.985712 0.000000 6.226323 2.134443 7.364729 4.816741 4.134130 5.130436 6.591838 2.796798 5.076043 4.582592 5.120270 2.823884 4.156242 8.733608 7.582523 1.107573 7.203121 6.793017 5.872354 4.313723 5.668196 4.856886 5.486963 3.701635 6.142701 2.283577 4.663246 6.652948 9.356946 8.779795 9.313536 8.271302 8.189853 6.696314 1.809847 0.000000 6.102065 2.043648 7.555363 4.644396 4.467480 5.741198 7.098595 3.340415 4.406195 4.391094 6.066200 3.906107 5.311199 8.909885 7.741213 1.100435 7.894006 7.281563 5.007202 3.425176 5.083766 5.023447 5.034467 3.399698 7.151311 3.569357 5.979165 6.586822 9.354109 8.951368 9.652918 8.220648 8.525768 6.852439 1.803996 1.803875 0.000000 0.7821549 0.4055922 0.3093376 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= 199 199 199 199 199 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 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= 9000 LenP2D= 29595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.49D-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= 199 199 199 199 199 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -711.857860739550 -711.962954676737 -0.105093937187 -712.168279084283 -0.205324407546 -712.180339896946 -0.012060812664 -712.189752860359 -0.009412963412 -712.190846905670 -0.001094045311 -712.190868801973 -0.000021896303 -712.190873796412 -0.000004994439 -712.190998948427 -0.000125152015 -712.190999180981 -0.000000232554 -712.190999296812 -0.000000115831 -712.190999499315 -0.000000202503 -712.190999507231 -0.000000007916 -712.190999507458 -0.000000000227 -712.190999507472 -0.000000000014 -712.190999507497 -0.000000000026 -712.190999507 16 7.092429312674e+02 -4.061552725379e+03 1.439488184952e+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= 939524096 MDV= 729183881 LenX= 729183881 LenY= 729142636 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. 4.52132443e-01 9.63025342e-01 3.80546158e-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 -0.018925043 -0.016355654 -0.004467188 0.008734601 -0.002980140 0.000354108 -0.012568326 0.003762720 -0.007979830 0.005086394 -0.003142705 0.001577277 0.008433067 0.000915687 0.001085434 -0.015289132 0.006698384 -0.008581803 0.000161576 -0.017556076 -0.006986971 -0.005374696 -0.004875810 0.000613281 0.012691407 -0.003695281 0.005916786 0.010357736 -0.002504428 -0.004308226 -0.003222649 -0.000212203 -0.001254295 0.001892903 0.002651857 -0.000062878 0.003622487 0.012495176 0.000152261 0.009022325 -0.010178802 0.008247377 0.012042154 -0.010799022 0.008991711 -0.000653251 -0.012672463 0.000773759 -0.002461780 0.006067718 0.003931821 -0.002994061 0.010924472 0.008222065 -0.003041642 -0.006395756 -0.002183429 0.000455122 0.000392762 0.000774344 -0.005680430 0.004327552 0.004454452 -0.003759758 0.002785569 -0.003900628 -0.001883125 -0.004944435 0.003128041 0.001883547 0.000701591 -0.000128532 -0.004826096 0.001988422 -0.001671071 0.006549690 0.002256773 0.000648660 0.000295483 0.004286267 -0.000356382 -0.003708516 0.008166327 0.003542828 -0.001766814 0.000463733 0.002149468 0.000742201 -0.000391844 -0.001894083 -0.003978378 0.008099787 -0.005275497 -0.002380344 -0.001459418 0.001376582 -0.005810642 0.005441397 -0.007313165 -0.000923380 0.000959687 -0.000788939 0.004134567 0.006335653 0.005292032 0.005291583 0.005497853 -0.004895607 0.007851220 0.002944651 0.000816235 0.018925043 0.006202405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -712.207880380420 -712.207934551701 -0.000054171281 -712.207932305880 0.000002245821 -712.207935253198 -0.000002947318 -712.207992947459 -0.000057694261 -712.207993360449 -0.000000412990 -712.207993239820 0.000000120629 -712.207993442726 -0.000000202906 -712.207993447232 -0.000000004506 -712.207993447494 -0.000000000262 -712.207993447546 -0.000000000052 -712.207993447552 -0.000000000006 -712.207993448 12 7.085692581561e+02 -4.043496854379e+03 1.430847653407e+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= 939524096 MDV= 729183881 LenX= 729183881 LenY= 729142636 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. (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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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 1.13231 0.85946 0.93587 0.93239 0.97177 1.22114 1.25605 0.23260 0.46238 0.47104 1.13232 0.85936 0.94124 0.91177 0.96029 1.17593 1.29702 0.15205 0.39255 0.47381 1.15944 0.83089 0.82575 0.76983 0.99785 1.07959 0.92126 0.22327 0.28887 0.10875 1.17453 0.81386 0.73846 0.53683 0.75209 0.83765 0.89209 -0.02921 0.08800 0.04310 1.17441 0.81372 0.74680 0.51345 0.88438 0.90091 0.78251 -0.05080 -0.08868 0.20095 1.17440 0.81384 0.74974 0.44745 0.88661 0.90881 0.77923 -0.19776 -0.16930 0.20733 1.17433 0.81406 0.72630 0.71388 0.86859 0.93559 0.82953 0.12076 0.27381 0.11452 1.17445 0.81379 0.76907 0.36986 0.82675 0.88645 0.81305 -0.05719 -0.03249 0.19886 1.17427 0.81422 0.72707 0.69858 0.93147 0.91789 0.85532 0.24300 0.23579 0.14933 1.17425 0.81422 0.72725 0.69565 0.92091 0.90238 0.88662 0.20915 0.21326 0.18904 1.17437 0.81402 0.75095 0.54170 0.92586 0.90856 0.78577 0.19519 0.10334 0.26372 1.17430 0.81407 0.74540 0.54650 0.93647 0.90067 0.80628 0.12891 0.06509 0.27532 1.17439 0.81409 0.75169 0.54053 0.91338 0.93309 0.76642 -0.01451 0.14321 0.23245 1.17429 0.81431 0.73436 0.68229 0.80458 0.92193 0.94784 0.10242 0.19975 0.21923 1.17428 0.81433 0.73296 0.69417 0.95650 0.88004 0.84030 0.22501 0.16402 0.12992 1.17435 0.81430 0.74762 0.68871 0.72970 0.94162 0.96321 0.08779 0.20582 0.18998 0.51587 0.27390 0.50956 0.21762 0.50950 0.26184 0.50887 0.24705 0.51169 0.28250 0.51049 0.27083 0.50947 0.26427 0.50946 0.25441 0.51764 0.24847 0.51659 0.24330 0.51636 0.25848 0.45119 0.15701 0.51244 0.25733 0.51141 0.23994 0.50943 0.28867 0.51275 0.26210 0.50940 0.29004 0.51150 0.23342 0.51170 0.26750 0.51151 0.26574 0.51309 0.24297 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 -0.475006 -0.296340 -0.205510 0.152602 0.122352 0.399657 -0.571355 0.237409 -0.746927 -0.732722 -0.463466 -0.393014 -0.254731 -0.600998 -0.611537 -0.543097 0.210237 0.272824 0.228657 0.244077 0.205810 0.218677 0.226265 0.236130 0.233884 0.240107 0.225161 0.391799 0.230232 0.248652 0.201899 0.225149 0.200555 0.255081 0.220795 0.222753 0.243940 0.00000 1.26381343e-01 1.37545351e+00 4.02783232e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3212 3.4961 1.0238 3.6570 -74.4388 -102.9603 -99.9080 0.5376 -0.6225 -2.5280 17.9969 -10.5246 -7.4723 0.5376 -0.6225 -2.5280 42.6405 77.4936 62.7803 16.3709 24.1813 23.2883 -3.5118 11.7459 18.5862 3.0151 -2656.3517 -1536.6145 -551.8467 -21.7188 77.7319 -100.0205 20.1630 73.6900 75.0962 -752.9411 -594.0008 -363.4832 7.7708 22.8745 -23.8526 0 -712.2079934 8.808E-9 6.858E-5 13.3802307,-7.8247552,-5.5554755,0.399683,-0.4627878,-1.8795351 C01 [X(C13H21N1O2)] 0.1263813 1.3754535 0.4027832 @ 0.000021135 -0.000073821 -0.000031336 0.000130471 0.000022989 0.000009754 -0.000129236 0.000021256 0.000095711 0.000118151 -0.000089580 -0.000146871 -0.000025649 0.000233315 0.000217222 0.000079265 0.000068175 -0.000008353 0.000074501 -0.000060417 0.000095239 -0.000182806 0.000105009 -0.000030148 -0.000170718 0.000013024 0.000054159 -0.000004392 -0.000076139 0.000002501 0.000127474 -0.000092239 -0.000011092 -0.000080167 0.000052402 -0.000007816 0.000005148 -0.000110633 0.000000168 -0.000101441 0.000057173 0.000022602 -0.000002870 -0.000001559 -0.000047160 0.000068291 0.000041122 -0.000029613 -0.000007428 -0.000055976 0.000061728 0.000023062 -0.000052073 -0.000113177 0.000002902 0.000062857 -0.000004564 -0.000038726 0.000034933 -0.000038112 0.000093596 -0.000071566 -0.000001821 0.000022860 -0.000036967 0.000078608 -0.000007211 0.000096220 0.000016979 -0.000017881 -0.000008531 -0.000027507 0.000015391 -0.000029163 0.000009496 -0.000091776 0.000000167 -0.000037824 -0.000005372 -0.000055930 0.000009937 0.000149505 0.000090401 -0.000060463 0.000026925 0.000026861 -0.000038709 0.000010332 0.000023677 0.000017603 -0.000016068 -0.000072852 0.000000527 -0.000001429 0.000017178 -0.000078866 0.000022824 -0.000023597 0.000041410 -0.000006940 0.000010330 -0.000035425 -0.000022912 -0.000039447 -0.000037315 -0.000030989 -0.000022906 0.000054546 -0.000047819 -0.000003691 -0.000002017 202.1445999999999 AuxInfo=1/0/N:9,10,14,15,16,13,11,12,7,6,8,5,4,3,1,2/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:37OONCC3C3CC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s3s6;s2s5;s4;s4;s6;s8;s11s12;s3;s3;s2;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s1;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000264955 EM64L-G09RevD.01 5-Mar-2018 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:9,10,14,15,16,13,11,12,7,6,8,5,4,3,1,2/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:37OONCC3C3CC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s3s6;s2s5;s4;s4;s6;s8;s11s12;s3;s3;s2;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s1;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30959.inp" -scrdir="/scratch/" chk=000264955-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264955 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| 0.000308 0.000095 0.057999 0.019037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.169452e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1191.8719674486 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:9,10,14,15,16,13,11,12,7,6,8,5,4,3,1,2/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:37OONCC3C3CC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s3s6;s2s5;s4;s4;s6;s8;s11s12;s3;s3;s2;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s1;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.283497 0.000000 2.605120 5.558636 0.000000 1.466270 2.827685 3.378634 0.000000 2.528333 2.424618 3.259498 1.567118 0.000000 2.963247 3.717515 2.547469 2.662145 1.435137 0.000000 2.744263 5.055252 1.503123 3.212912 2.633645 1.531802 0.000000 3.851442 1.411420 4.581841 2.588874 1.439213 2.441602 3.897898 0.000000 2.435922 2.949521 3.999515 1.556816 2.562652 3.697017 4.286526 3.139398 0.000000 2.368014 2.954145 4.691599 1.548486 2.567036 3.706642 4.274099 3.144535 2.570610 0.000000 4.386738 4.202851 3.574306 3.952772 2.479573 1.423958 2.487491 2.791583 4.856679 4.866891 0.000000 5.032972 2.456006 5.224513 3.915315 2.505111 2.842222 4.366511 1.414591 4.459962 4.464061 2.425158 0.000000 5.249368 3.735316 4.812330 4.453707 2.888669 2.471486 3.812265 2.439115 5.179231 5.185471 1.404027 1.407503 0.000000 3.340573 6.919696 1.484881 4.486620 4.601454 3.848552 2.461611 5.980720 5.133485 5.611252 4.802738 6.631986 6.130159 0.000000 3.743515 5.829989 1.482512 4.159336 3.771835 3.034599 2.493406 4.821237 4.376866 5.638756 3.661163 5.242529 4.747094 2.461412 0.000000 5.745010 1.462400 6.913467 4.287295 3.767597 4.911746 6.348680 2.470189 4.253794 4.243159 5.079175 2.832861 4.240341 8.311272 7.045237 0.000000 3.841372 5.866269 2.151935 4.290772 3.505051 2.156211 1.113616 4.588839 5.343526 5.294903 2.483031 4.753476 3.885382 2.751270 2.778995 7.056397 0.000000 2.437971 5.275375 2.098358 3.158694 2.934571 2.175067 1.103282 4.259441 4.452291 3.893683 3.229831 4.883814 4.468416 2.596364 3.406953 6.616619 1.796128 0.000000 2.607369 3.804998 4.500926 2.168830 3.507656 4.591069 4.945913 4.155557 1.104441 2.774342 5.843020 5.516118 6.240185 5.400091 5.008951 5.047675 6.040339 4.943446 0.000000 3.413722 2.280458 4.897108 2.221798 2.846176 4.143342 5.023557 2.881210 1.101082 2.871188 5.095153 4.153575 5.115633 6.130451 5.117775 3.382377 6.027056 5.248721 1.801676 0.000000 2.712174 3.566596 3.504086 2.196643 2.801764 3.614107 4.076157 3.468966 1.106819 3.525444 4.700898 4.602369 5.125244 4.675807 3.574991 4.809062 5.056540 4.464384 1.789451 1.796852 0.000000 2.630266 3.534605 4.750030 2.184011 2.784444 3.613112 4.054058 3.438366 3.523529 1.104159 4.692559 4.567354 5.099479 5.548112 5.850298 4.750710 4.966414 3.476941 3.776361 3.879156 4.357187 0.000000 2.518503 3.836111 5.090058 2.160903 3.507986 4.583758 4.907788 4.170774 2.795873 1.104088 5.839709 5.527894 6.243464 5.815057 6.107438 5.071435 5.969273 4.420975 2.543632 3.218638 3.780369 1.786538 0.000000 3.356156 2.292950 5.515732 2.208226 2.867164 4.175488 5.030790 2.908287 2.838587 1.099777 5.135344 4.186586 5.154336 6.563770 6.296462 3.375909 6.004612 4.773712 3.140745 2.699975 3.865563 1.800051 1.802216 0.000000 5.017553 5.298773 3.708329 4.831902 3.462585 2.173559 2.621773 3.887563 5.761195 5.773073 1.096001 3.418318 2.165551 4.718344 3.707840 6.149077 2.132268 3.408885 6.705451 6.092581 5.500797 5.500251 6.698535 6.135318 0.000000 5.999475 2.707807 6.292910 4.774557 3.492443 3.935633 5.459164 2.185710 5.155352 5.157839 3.416232 1.093412 2.167962 7.714094 6.230264 2.475407 5.814337 5.959082 6.189828 4.645047 5.347768 5.306688 6.206635 4.675172 4.321115 0.000000 6.319046 4.626507 5.678590 5.548882 3.983970 3.463147 4.663508 3.434654 6.235627 6.241297 2.176646 2.174843 1.095312 6.936808 5.479632 4.880623 4.526334 5.348071 7.308714 6.116402 6.134047 6.106011 7.311807 6.156527 2.502281 2.499018 0.000000 1.033179 4.683450 1.650860 2.051034 2.656681 2.708673 2.217575 4.044493 2.716126 3.287393 4.083715 5.072124 5.088283 2.506294 2.756301 6.129215 3.269762 2.238334 3.030007 3.732481 2.557841 3.531506 3.518900 4.187659 4.582620 6.090829 6.113704 0.000000 3.772324 7.431355 2.125104 4.946300 5.249343 4.660478 3.417973 6.605766 5.298028 6.132368 5.646717 7.331459 6.915543 1.103843 2.678373 8.827408 3.763972 3.601560 5.426198 6.328376 4.718091 6.221544 6.199757 7.079876 5.607245 8.388786 7.735077 2.900589 0.000000 3.051899 6.985036 2.122980 4.375159 4.702124 4.088315 2.683581 6.132423 5.206244 5.244477 5.168304 6.895204 6.484318 1.103854 3.408205 8.414393 3.098307 2.338100 5.340616 6.237803 4.966529 5.060680 5.338074 6.276117 5.158813 7.981534 7.343181 2.508354 1.789955 0.000000 4.314078 7.628085 2.171700 5.371265 5.239914 4.236254 2.777372 6.555813 6.097291 6.477940 4.916689 7.010781 6.298474 1.114817 2.800182 8.968156 2.600458 3.004941 6.450248 7.043251 5.602317 6.301088 6.770192 7.404555 4.580196 8.090756 6.972254 3.495622 1.799442 1.802929 0.000000 4.098596 6.403030 2.121533 4.617625 4.518813 4.007394 3.437869 5.559395 4.532264 6.120314 4.719234 6.095315 5.727973 2.699963 1.104112 7.624095 3.795148 4.210824 4.995499 5.319358 3.598304 6.458437 6.433102 6.796298 4.803480 7.040376 6.469185 3.089588 2.443428 3.677268 3.154616 0.000000 4.667571 6.602425 2.167087 5.098093 4.496987 3.482873 2.830283 5.461564 5.434463 6.526284 3.747887 5.637394 4.882296 2.770562 1.115201 7.742776 2.656924 3.798720 6.105994 6.124188 4.650793 6.615365 7.059539 7.175584 3.473133 6.606366 5.435092 3.697353 3.075655 3.794701 2.647412 1.800713 0.000000 3.798664 5.007402 2.124349 3.806670 3.194778 2.640757 2.711139 4.012151 3.887446 5.317288 3.136703 4.364528 3.988743 3.412079 1.102234 6.126570 3.099325 3.704844 4.692496 4.441402 3.068042 5.625965 5.902764 5.808238 3.406264 5.291093 4.735551 2.953787 3.682306 4.230766 3.804347 1.792799 1.797391 0.000000 6.265933 2.134777 7.095111 4.837267 4.151181 5.146208 6.620355 2.806152 4.611254 5.079487 5.131503 2.828004 4.163337 8.548889 6.993921 1.107705 7.251019 7.053147 5.485752 3.707172 4.941349 5.625309 5.909542 4.313639 6.153445 2.276599 4.667014 6.491488 9.015700 8.788343 9.155743 7.539534 7.630579 5.985711 0.000000 6.226323 2.134443 7.364729 4.816741 4.134131 5.130436 6.591838 2.796798 5.076043 4.582592 5.120270 2.823884 4.156241 8.733608 7.582524 1.107573 7.203121 6.793016 5.872354 4.313723 5.668196 4.856887 5.486963 3.701635 6.142700 2.283577 4.663246 6.652948 9.356947 8.779795 9.313536 8.271302 8.189853 6.696314 1.809848 0.000000 6.102065 2.043648 7.555363 4.644396 4.467481 5.741198 7.098596 3.340415 4.406196 4.391094 6.066200 3.906106 5.311199 8.909885 7.741214 1.100435 7.894006 7.281563 5.007202 3.425175 5.083766 5.023447 5.034467 3.399698 7.151310 3.569357 5.979165 6.586822 9.354109 8.951368 9.652918 8.220648 8.525768 6.852439 1.803996 1.803875 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:9,10,14,15,16,13,11,12,7,6,8,5,4,3,1,2/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:37OONCC3C3CC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s3s6;s2s5;s4;s4;s6;s8;s11s12;s3;s3;s2;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;s1;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7821549 0.4055922 0.3093376 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= 9000 LenP2D= 29595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.49D-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= 199 199 199 200 200 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -711.887026649594 -711.975283885002 -0.088257235408 -712.177251526835 -0.201967641833 -712.195228368546 -0.017976841712 -712.206310697567 -0.011082329020 -712.207837920902 -0.001527223335 -712.207875705444 -0.000037784542 -712.207882431806 -0.000006726362 -712.207996776120 -0.000114344314 -712.207996882589 -0.000000106470 -712.207997042355 -0.000000159766 -712.207997165377 -0.000000123022 -712.207997174053 -0.000000008675 -712.207997174655 -0.000000000602 -712.207997174714 -0.000000000059 -712.207997174710 0.000000000004 -712.207997175 16 7.085691406281e+02 -4.043496796268e+03 1.430847691017e+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= 939524096 MDV= 729183541 LenX= 729183541 LenY= 729142296 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390142. 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= 2.72D+02 6.89D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 7.07D+01 1.56D+00. 111 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 2.42D-01 3.76D-02. 111 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 6.86D-05 4.92D-04. 53 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 8.23D-09 1.06D-05. 3 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 5.37D-13 7.54D-08. 1 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 5.88D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 501 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.365 -2.764 167.498 6.781 -3.340 110.218 315.794 -7.653 310.610 24.358 -8.437 177.461 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2694.700S Mon Mar 5 19:36:07 2018 -18.78953 -18.69709 -14.01241 -9.96142 -9.95185 -9.94010 -9.92362 -9.91802 -9.91585 -9.91442 -9.91016 -9.90397 -9.90283 -9.89622 -9.85618 -9.85209 -0.96554 -0.87909 -0.84446 -0.77292 -0.69791 -0.69517 -0.65862 -0.64450 -0.62963 -0.62471 -0.59343 -0.55947 -0.53629 -0.51679 -0.49056 -0.46851 -0.44050 -0.43476 -0.42643 -0.41560 -0.41363 -0.41319 -0.39260 -0.38086 -0.36932 -0.36299 -0.35715 -0.34980 -0.34222 -0.33773 -0.33087 -0.32855 -0.32677 -0.31384 -0.30599 -0.30283 -0.28433 -0.28096 -0.27015 -0.26785 -0.24392 -0.21659 -0.19215 -0.17912 -0.17379 -0.03774 -0.02515 0.04163 0.07014 0.08696 0.09115 0.09419 0.10323 0.10424 0.11578 0.11772 0.12877 0.13428 0.13852 0.14526 0.14934 0.15075 0.15284 0.16180 0.16612 0.17084 0.17625 0.18028 0.18355 0.18710 0.19408 0.19845 0.20356 0.20950 0.21261 0.21839 0.22842 0.23348 0.24053 0.25475 0.25967 0.26378 0.27010 0.27198 0.28938 0.29489 0.29918 0.30589 0.31480 0.32119 0.32998 0.33277 0.33463 0.34187 0.35234 0.35653 0.36226 0.38361 0.38696 0.38848 0.39277 0.39539 0.40657 0.41993 0.42713 0.43095 0.44972 0.45673 0.46634 0.47178 0.48760 0.50506 0.51284 0.52350 0.54036 0.58847 0.59696 0.60200 0.61707 0.63207 0.65090 0.66474 0.67947 0.72254 0.73839 0.76577 0.78288 0.81999 0.83123 0.83881 0.85167 0.87753 0.88007 0.91687 0.93858 0.94871 0.96868 0.97399 0.98219 1.00437 1.01333 1.02944 1.04851 1.05264 1.05760 1.07809 1.08668 1.10887 1.11500 1.13186 1.13424 1.15195 1.16620 1.17762 1.18184 1.19755 1.20480 1.22056 1.23891 1.25473 1.29629 1.30847 1.32375 1.34023 1.38305 1.44955 1.49128 1.54007 1.80096 1.85707 22.33396 22.51559 22.53281 22.56365 22.59332 22.60984 22.62630 22.65069 22.67135 22.68919 22.69338 22.74497 22.81029 31.52418 41.57254 41.63065 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 -0.474987 -0.296282 -0.205428 0.152494 0.122299 0.399707 -0.571579 0.237451 -0.746976 -0.732594 -0.463505 -0.392846 -0.254808 -0.600920 -0.611545 -0.543143 0.210267 0.272848 0.228712 0.244103 0.205844 0.218634 0.226235 0.236091 0.233896 0.240071 0.225183 0.391772 0.230212 0.248620 0.201890 0.225134 0.200543 0.255101 0.220808 0.222780 0.243921 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 -0.083215 -0.296282 -0.205428 0.152494 0.122299 0.399707 -0.088464 0.237451 -0.068318 -0.051634 -0.229609 -0.152775 -0.029626 0.079802 0.069232 0.144366 0.00000 2.45552927e-01 1.30133405e+00 5.62449075e-01 1.92364537e+02 -2.76407849e+00 1.67498160e+02 6.78087742e+00 -3.34018891e+00 1.10217719e+02 -7.1011 -0.0007 0.0005 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