Gaussian 09 GINC-KIMIK2019 CBGUSER 000036230 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.15469999999988 0 1 AuxInfo=1/0/N:11,12,5,6,17,18,15,16,13,9,14,10,8,7,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NCCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s7;;s1s9;s5;s6;s8;s3s9s13;s9;s10;s15;s16s17;s5;s5;s6;s6;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13519.inp" -scrdir="/scratch/" chk=000036230.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036230 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 11 11 11 12 12 12 13 13 15 15 16 16 17 17 18 8 10 7 14 5 6 7 11 19 20 12 21 22 8 13 10 14 15 16 23 24 25 26 27 28 14 29 17 30 18 31 18 32 33 1.379 1.3729 1.2383 1.2232 1.4611 1.4571 1.3999 1.5166 1.0949 1.0955 1.5166 1.0959 1.0925 1.4641 1.3385 1.3955 1.473 1.3967 1.395 1.0952 1.0948 1.0944 1.0932 1.0951 1.0947 1.4771 1.0839 1.3955 1.0863 1.3951 1.0866 1.3957 1.0864 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 6 4 4 4 11 11 19 4 4 4 12 12 21 2 2 4 1 1 7 10 10 14 1 1 9 5 5 5 23 23 24 6 6 6 26 26 27 8 8 14 3 3 9 9 9 17 10 10 18 15 15 18 16 16 17 1 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 6 7 7 11 19 20 19 20 20 12 21 22 21 22 22 4 8 8 7 13 13 14 15 15 9 16 16 23 24 25 24 25 25 26 27 28 27 28 28 14 29 29 9 13 13 17 30 30 18 31 31 18 32 32 17 33 33 117.8043 115.616 122.1869 122.197 110.1408 109.927 108.6895 111.2199 109.034 107.7584 110.1357 109.1884 111.4199 110.1254 109.5544 106.3482 123.8233 118.4312 117.7421 116.9491 125.675 117.376 118.9455 120.3479 120.7066 122.7786 117.2196 120.0018 111.1905 111.3821 110.2908 107.6591 108.1089 108.0773 112.1727 111.2189 110.121 107.4148 107.9348 107.8062 118.5843 123.1943 118.2215 122.342 121.4456 116.2123 119.5079 121.3522 119.1399 119.7777 120.5553 119.667 120.2048 119.9068 119.8885 120.16 119.9253 119.9148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 2 2 4 4 1 1 7 7 14 14 15 15 10 10 15 15 10 10 14 14 1 1 9 9 8 8 29 29 9 9 30 30 10 10 31 31 15 15 32 32 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 8 8 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 7 13 9 16 11 19 20 11 19 20 12 21 22 12 21 22 2 8 2 8 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 13 1 13 14 29 14 29 1 16 1 16 3 13 3 13 17 30 17 30 18 31 18 31 3 9 3 9 18 32 18 32 17 33 17 33 16 33 16 33 179.9942 0.0023 -0.001 179.9706 -89.995 32.8954 150.6136 90.001 -147.1086 -29.3904 -90.003 31.0368 148.209 90.001 -148.9592 -31.7869 0.0046 -179.3091 -179.9997 0.6866 -58.9398 61.1393 -178.8576 178.9313 -60.9896 59.0134 60.2418 -179.6792 -59.6761 -59.4147 60.9113 -179.6428 -179.892 -59.5661 59.8799 63.4742 -176.1998 -56.7539 90.6555 -89.3519 -89.9928 89.9998 -0.002 179.9969 -179.9939 0.005 -0.0004 -179.9711 179.9597 -0.011 179.9329 0.0006 -0.0271 -179.9594 0.0081 -179.9874 179.9675 -0.028 -179.97 0.0428 0.0023 -179.9849 -179.9324 0.0005 0.0686 -179.9984 0.0035 179.994 179.9991 -0.0104 0.0092 179.9995 179.9966 -0.0132 -0.0122 179.9975 179.9973 0.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 198 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 33 33 33 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= 49251 LenC2= 8633 LenP2D= 28392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.54D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00409 0.00439 0.00555 0.00829 0.01131 0.01237 0.01781 0.01919 0.02022 0.02051 0.02129 0.02139 0.02145 0.02147 0.02151 0.02154 0.02157 0.02283 0.02492 0.04220 0.04293 0.04349 0.05322 0.05546 0.05608 0.05643 0.05728 0.05796 0.05819 0.09559 0.09641 0.12829 0.13199 0.14946 0.15734 0.15970 0.15999 0.16000 0.16005 0.16008 0.16039 0.16051 0.16134 0.16353 0.19887 0.22011 0.22237 0.22626 0.23037 0.23833 0.24038 0.24627 0.24938 0.25021 0.25133 0.25568 0.26155 0.30723 0.31095 0.33037 0.33721 0.34124 0.34205 0.34232 0.34243 0.34274 0.34287 0.34329 0.34369 0.34602 0.34739 0.35216 0.35234 0.35248 0.35252 0.35593 0.35905 0.36734 0.37784 0.40514 0.41946 0.42180 0.42430 0.45688 0.46181 0.46407 0.46956 0.48682 0.52942 0.56155 0.85617 0.90018 RFO step: Lambda=-8.36168253D-08. 1 2 3 0.00152290 0.00000130 0.00000000 0.00000073 0.00000033 0.00000033 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 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 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 2.65075 2.67203 2.41169 2.40845 2.81162 2.80495 2.61510 2.91719 2.08834 2.08383 2.91499 2.09427 2.08036 2.85913 2.59559 2.68123 2.81779 2.68331 2.66681 2.08344 2.08917 2.08844 2.08294 2.08791 2.08931 2.77464 2.06381 2.65465 2.06942 2.65928 2.06730 2.68816 2.06863 2.06948 2.07061 2.03234 2.03440 2.20493 1.96460 1.87741 1.88067 1.93428 1.91101 1.89375 1.97884 1.87040 1.90921 1.91736 1.91871 1.86540 2.13334 2.05372 2.09611 2.01509 2.13789 2.12758 2.10208 2.06183 2.11926 2.12144 2.02893 2.13281 1.92129 1.94855 1.92066 1.89886 1.88967 1.88342 1.92404 1.94753 1.91971 1.89239 1.89821 1.88071 2.13692 2.06693 2.07923 2.13865 2.14741 1.99712 2.10431 2.04818 2.13069 2.06833 2.08777 2.12708 2.09518 2.09766 2.09034 2.10390 2.08565 2.09363 -3.07190 -0.00684 -0.01006 3.13248 -1.52034 0.61542 2.65400 1.46924 -2.67818 -0.63960 -1.40807 0.71056 2.72683 1.90245 -2.26210 -0.24583 -0.04894 3.09710 2.92355 -0.21360 -1.09434 1.01649 3.10743 3.08547 -1.08688 1.00406 0.99701 3.10785 -1.08440 -1.08556 1.01827 3.10453 3.10555 -1.07380 1.01246 1.05748 -3.12187 -1.03561 2.51251 -0.55304 -0.63332 2.58431 0.02571 -3.10013 3.08589 -0.03995 0.00822 -3.13438 -3.13903 0.00156 -3.13570 0.00895 0.01174 -3.12679 -0.00011 -3.13978 3.13577 -0.00390 3.13872 -0.00457 -0.00192 3.13798 3.11897 -0.02570 -0.03848 3.10003 -0.00092 -3.14070 3.13866 -0.00112 0.00083 3.14126 -3.13903 0.00140 0.00055 -3.13987 3.14034 -0.00008 0.00007 -0.00001 0.00008 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00004 0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00005 0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00007 -0.00005 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00004 0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00001 0.00009 -0.00004 0.00004 -0.00007 0.00008 0.00005 0.00004 0.00001 -0.00003 0.00002 0.00004 -0.00009 0.00000 0.00004 0.00005 0.00001 0.00004 0.00001 0.00006 -0.00001 0.00001 0.00002 0.00003 0.00015 -0.00001 0.00005 -0.00001 0.00003 0.00001 0.00003 0.00002 0.00001 -0.00006 -0.00005 -0.00012 0.00011 0.00001 0.00000 0.00008 -0.00007 0.00008 -0.00009 0.00013 -0.00010 0.00016 -0.00015 -0.00002 -0.00003 0.00000 0.00006 -0.00007 0.00009 0.00000 -0.00009 0.00002 0.00004 -0.00007 0.00005 -0.00002 -0.00004 -0.00001 -0.00010 0.00009 -0.00001 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00004 0.00012 -0.00015 0.00009 -0.00003 -0.00007 -0.00002 0.00009 -0.00008 0.00001 0.00006 -0.00007 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00007 -0.00008 -0.00018 -0.00019 -0.00015 -0.00024 -0.00031 -0.00050 -0.00060 -0.00066 -0.00028 -0.00045 -0.00046 0.00014 -0.00004 -0.00004 0.00060 0.00053 0.00019 0.00012 -0.00035 -0.00043 -0.00044 -0.00029 -0.00038 -0.00038 -0.00018 -0.00027 -0.00027 -0.00076 -0.00074 -0.00075 -0.00062 -0.00060 -0.00060 -0.00048 -0.00046 -0.00047 -0.00007 -0.00006 0.00000 0.00001 0.00035 0.00028 0.00035 0.00028 0.00016 0.00017 0.00004 0.00006 0.00007 0.00009 0.00019 0.00021 -0.00004 -0.00003 -0.00016 -0.00015 -0.00001 -0.00005 -0.00002 -0.00006 -0.00032 -0.00035 -0.00025 -0.00027 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00004 0.00005 0.00002 0.00004 0.00002 0.00010 0.00003 0.00006 -0.00001 0.00006 -0.00003 -0.00006 0.00001 0.00001 0.00000 0.00008 0.00006 -0.00003 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00015 0.00019 -0.00004 -0.00002 -0.00003 0.00003 0.00005 0.00000 -0.00003 0.00017 -0.00012 0.00010 -0.00009 -0.00003 -0.00022 0.00008 0.00014 0.00010 -0.00008 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00008 -0.00003 0.00001 0.00005 0.00002 0.00012 -0.00005 -0.00001 -0.00007 0.00000 0.00002 0.00009 -0.00003 -0.00006 0.00005 -0.00001 -0.00004 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00021 0.00012 -0.00017 -0.00014 -0.00092 -0.00092 -0.00095 -0.00060 -0.00059 -0.00062 -0.00087 -0.00064 -0.00065 -0.00120 -0.00097 -0.00098 -0.00032 -0.00052 0.00002 -0.00018 -0.00034 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-0.00004 0.00002 -0.00017 0.00007 0.00000 0.00009 0.00001 0.00014 -0.00006 -0.00005 -0.00007 -0.00001 0.00003 0.00013 0.00009 -0.00021 0.00015 -0.00004 -0.00011 0.00001 0.00006 -0.00008 0.00002 0.00006 -0.00008 -0.00004 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00027 0.00004 -0.00035 -0.00033 -0.00108 -0.00116 -0.00126 -0.00110 -0.00119 -0.00128 -0.00115 -0.00109 -0.00111 -0.00106 -0.00100 -0.00102 0.00028 0.00001 0.00021 -0.00006 -0.00068 -0.00079 -0.00084 -0.00061 -0.00071 -0.00076 -0.00054 -0.00065 -0.00070 -0.00128 -0.00131 -0.00133 -0.00141 -0.00143 -0.00146 -0.00124 -0.00127 -0.00129 0.00175 0.00144 0.00201 0.00169 0.00038 0.00019 0.00073 0.00054 0.00024 0.00022 0.00008 0.00005 0.00018 0.00016 0.00035 0.00032 -0.00003 -0.00001 -0.00020 -0.00018 -0.00006 -0.00005 -0.00003 -0.00003 -0.00049 -0.00047 -0.00029 -0.00027 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00004 0.00002 0.00003 2.65101 2.67206 2.41184 2.40841 2.81172 2.80484 2.61511 2.91725 2.08839 2.08383 2.91504 2.09435 2.08037 2.85903 2.59560 2.68127 2.81785 2.68332 2.66685 2.08345 2.08922 2.08844 2.08297 2.08793 2.08935 2.77481 2.06383 2.65471 2.06942 2.65931 2.06731 2.68820 2.06865 2.06950 2.07056 2.03230 2.03414 2.20523 1.96457 1.87739 1.88072 1.93425 1.91114 1.89365 1.97894 1.87047 1.90925 1.91731 1.91860 1.86534 2.13313 2.05386 2.09618 2.01528 2.13780 2.12750 2.10211 2.06186 2.11920 2.12152 2.02889 2.13277 1.92131 1.94838 1.92072 1.89886 1.88976 1.88343 1.92418 1.94747 1.91967 1.89232 1.89820 1.88074 2.13704 2.06702 2.07902 2.13880 2.14737 1.99701 2.10432 2.04825 2.13061 2.06835 2.08783 2.12701 2.09515 2.09767 2.09037 2.10392 2.08564 2.09362 -3.07217 -0.00680 -0.01041 3.13215 -1.52142 0.61426 2.65275 1.46813 -2.67937 -0.64088 -1.40922 0.70947 2.72572 1.90140 -2.26310 -0.24685 -0.04866 3.09711 2.92376 -0.21367 -1.09503 1.01570 3.10659 3.08486 -1.08760 1.00329 0.99647 3.10720 -1.08510 -1.08685 1.01696 3.10320 3.10414 -1.07524 1.01100 1.05624 -3.12314 -1.03690 2.51427 -0.55160 -0.63131 2.58601 0.02610 -3.09994 3.08663 -0.03941 0.00847 -3.13416 -3.13895 0.00161 -3.13552 0.00911 0.01209 -3.12647 -0.00014 -3.13979 3.13557 -0.00408 3.13866 -0.00462 -0.00195 3.13795 3.11847 -0.02617 -0.03877 3.09977 -0.00093 -3.14070 3.13863 -0.00114 0.00082 3.14124 -3.13904 0.00138 0.00058 -3.13983 3.14036 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000016 0.007825 0.001523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.594905e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 11 11 11 12 12 12 13 13 15 15 16 16 17 17 18 8 10 7 14 5 6 7 11 19 20 12 21 22 8 13 10 14 15 16 23 24 25 26 27 28 14 29 17 30 18 31 18 32 33 1.4027 1.414 1.2762 1.2745 1.4878 1.4843 1.3838 1.5437 1.1051 1.1027 1.5425 1.1082 1.1009 1.513 1.3735 1.4188 1.4911 1.4199 1.4112 1.1025 1.1055 1.1052 1.1022 1.1049 1.1056 1.4683 1.0921 1.4048 1.0951 1.4072 1.094 1.4225 1.0947 1.0951 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 5 5 6 4 4 4 11 11 19 4 4 4 12 12 21 2 2 4 1 1 7 10 10 14 1 1 9 5 5 5 23 23 24 6 6 6 26 26 27 8 8 14 3 3 9 9 9 17 10 10 18 15 15 18 16 16 17 1 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 6 7 7 11 19 20 19 20 20 12 21 22 21 22 22 4 8 8 7 13 13 14 15 15 9 16 16 23 24 25 24 25 25 26 27 28 27 28 28 14 29 29 9 13 13 17 30 30 18 31 31 18 32 32 17 33 33 118.6374 116.4447 116.5626 126.3331 112.5634 107.5677 107.7542 110.8263 109.4927 108.5038 113.3794 107.1661 109.3895 109.8564 109.9341 106.8794 122.2316 117.6698 120.0982 115.4559 122.4919 121.9015 120.4401 118.1344 121.4247 121.5495 116.2493 122.2012 110.0821 111.6438 110.0455 108.7969 108.2704 107.9119 110.2392 111.5851 109.9915 108.4259 108.7593 107.7568 122.4362 118.4264 119.1313 122.5356 123.0374 114.4268 120.568 117.3523 122.0796 118.5066 119.6203 121.873 120.0452 120.1868 119.7679 120.5445 119.4991 119.9564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 2 2 4 4 1 1 7 7 14 14 15 15 10 10 15 15 10 10 14 14 1 1 9 9 8 8 29 29 9 9 30 30 10 10 31 31 15 15 32 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 8 8 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 7 13 9 16 11 19 20 11 19 20 12 21 22 12 21 22 2 8 2 8 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 13 1 13 14 29 14 29 1 16 1 16 3 13 3 13 17 30 17 30 18 31 18 31 3 9 3 9 18 32 18 32 17 33 17 33 16 33 16 -176.0067 -0.3919 -0.5765 179.4781 -87.1093 35.2611 152.0632 84.1811 -153.4485 -36.6464 -80.6765 40.7121 156.236 109.0026 -129.6088 -14.0849 -2.8038 177.4505 167.507 -12.2386 -62.7012 58.2406 178.0426 176.7843 -62.2739 57.5282 57.1247 178.0665 -62.1314 -62.1982 58.3427 177.8766 177.9346 -61.5244 58.0095 60.5889 -178.8701 -59.3363 143.9564 -31.6868 -36.2865 148.0703 1.4732 -177.6244 176.8087 -2.2889 0.4712 -179.5867 -179.853 0.0891 -179.6624 0.5128 0.6726 -179.1521 -0.0063 -179.8961 179.6662 -0.2237 179.8353 -0.2617 -0.1098 179.7933 178.7036 -1.4727 -2.205 177.6188 -0.0526 -179.9487 179.8319 -0.0642 0.0478 179.981 -179.8529 0.0802 0.0316 -179.9012 179.9282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.15469999999988 AuxInfo=1/0/N:11,12,5,6,17,18,15,16,13,9,14,10,8,7,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NCCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s7;;s1s9;s5;s6;s8;s3s9s13;s9;s10;s15;s16s17;s5;s5;s6;s6;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.146772 0.000000 4.077997 5.383761 0.000000 3.249168 2.328679 5.476375 0.000000 4.581857 2.874969 6.811151 1.461086 0.000000 3.430456 3.650572 5.316723 1.457099 2.469567 0.000000 2.423868 1.238253 4.752956 1.399897 2.504706 2.501316 0.000000 1.378979 2.324462 3.537912 2.451820 3.819751 2.858542 1.464096 0.000000 2.430354 4.946666 2.365150 5.041676 6.486257 4.850876 4.235616 2.772002 0.000000 1.372871 4.380865 3.597085 4.473959 5.869604 4.384367 3.680439 2.356374 1.395494 0.000000 5.587765 3.513509 6.979086 2.441457 1.516571 3.253045 3.298235 4.547001 7.155966 6.791764 0.000000 3.438839 4.384021 6.108998 2.438186 3.252715 1.516621 3.295014 3.471365 5.078737 4.306412 4.399347 0.000000 2.417812 3.113382 2.358651 3.226013 4.554532 3.421079 2.395248 1.338453 2.504773 2.802809 4.904442 4.321666 0.000000 2.854865 4.453304 1.223194 4.552965 5.947044 4.457706 3.759683 2.421808 1.473050 2.471242 6.330942 5.119120 1.477113 0.000000 3.695766 6.315776 2.845586 6.404107 7.856874 6.090088 5.631644 4.168427 1.396732 2.422365 8.514997 6.199714 3.799943 2.494390 0.000000 2.362782 5.413982 4.776967 5.493990 6.816299 5.333887 4.785884 3.619058 2.416650 1.394988 7.895334 4.888309 4.196359 3.756183 2.798723 0.000000 4.161057 7.067909 4.238098 7.150326 8.583635 6.802068 6.405080 4.987976 2.412120 2.789163 9.415669 6.613161 4.915340 3.768263 1.395493 2.418895 0.000000 3.645409 6.684549 5.030463 6.762347 8.128163 6.477802 6.052583 4.769563 2.785641 2.413594 9.142568 6.040196 5.073835 4.258542 2.419762 1.395120 1.395732 0.000000 5.080161 3.839147 7.512368 2.103329 1.094888 2.566510 3.341759 4.516089 7.035664 6.332265 2.168128 2.971717 5.316386 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4.133226 4.943827 8.177099 2.807847 3.044646 2.203221 3.998419 4.635215 6.552664 5.272734 4.243533 1.104876 5.997452 6.930977 7.690700 5.353350 7.757399 6.699310 2.332539 3.661132 2.555097 3.107298 5.055839 4.223299 4.769239 1.790406 0.000000 3.844645 5.685992 7.784579 3.473148 4.222792 2.183568 4.504012 4.643243 5.948869 4.659202 5.171333 1.105616 5.902971 6.555564 6.910356 4.508618 6.819366 5.722486 3.755449 5.007445 2.508894 2.514916 5.865278 4.841464 5.892810 1.794755 1.785564 0.000000 3.405763 2.641854 2.697484 3.985059 4.979013 4.772565 2.712750 2.123076 3.491086 3.910446 5.246003 5.902182 1.092123 2.215810 4.730436 5.317917 5.938741 6.179673 5.948965 4.971999 5.396887 4.316999 4.554156 5.562295 6.205653 5.676013 6.555124 6.629126 0.000000 4.621266 6.960566 2.583005 7.277199 8.703570 7.211672 6.381270 4.878174 2.155077 3.415366 9.371922 7.666667 4.159565 2.717114 1.095088 3.935657 2.192408 3.456130 9.311641 8.867852 8.048732 6.299117 9.001634 9.401827 10.437504 7.033623 8.656736 7.903434 4.905035 0.000000 2.596725 6.005565 5.843779 4.893380 6.196677 4.264953 4.900791 3.996431 3.458712 2.171258 7.370817 3.699148 4.822992 4.696892 3.934757 1.093968 3.460142 2.191540 6.222069 6.534959 5.223819 3.794854 7.614381 7.343450 8.292870 2.842391 4.586754 3.736331 5.882359 5.029124 0.000000 5.311185 8.428016 4.998470 8.191635 9.652873 7.788577 7.606280 6.145306 3.445569 3.898360 10.545600 7.780563 5.926423 4.709084 2.172131 3.444367 1.094670 2.183598 10.008953 9.896551 8.665123 6.915073 10.413468 10.493746 11.596569 7.033568 8.776923 7.771771 6.884321 2.536866 4.362883 0.000000 4.564349 8.043608 6.215791 7.244500 8.623530 6.607665 7.027506 5.809990 3.934262 3.416841 9.710722 6.157993 6.164355 5.425201 3.439455 2.167318 2.186002 1.095119 8.721043 8.934804 7.499071 5.924306 9.835909 9.629789 10.687392 5.358727 7.071472 6.007889 7.248489 4.364328 2.524248 2.512843 0.000000 0.7824335 0.2565319 0.2018472 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 49251 LenC2= 8593 LenP2D= 28046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.97D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -821.429798668079 -820.770240187828 0.659558480250 -821.408961472487 -0.638721284658 -821.630644197074 -0.221682724587 -821.785914301196 -0.155270104122 -821.829312927523 -0.043398626327 -821.838143275652 -0.008830348129 -821.840090055930 -0.001946780278 -821.840205370379 -0.000115314449 -821.840231508758 -0.000026138379 -821.840234074323 -0.000002565565 -821.840270475101 -0.000036400777 -821.840271069805 -0.000000594704 -821.840270916688 0.000000153118 -821.840271123926 -0.000000207239 -821.840271138032 -0.000000014106 -821.840271139013 -0.000000000980 -821.840271139170 -0.000000000157 -821.840271139150 0.000000000020 -821.840271139186 -0.000000000036 -821.840271139 20 8.191027957248e+02 -4.518647554207e+03 1.576809842675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.49794342e-01 -1.76590717e+00 1.18131307e+00 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020491522 -0.006690592 -0.005496882 0.020071231 0.010262794 -0.043729150 -0.025500186 0.064314022 0.028047422 -0.015696011 0.007788827 -0.006726658 -0.000835535 0.004237478 -0.014127448 -0.005252558 -0.003143258 0.004185554 0.022499971 -0.029808938 0.026453918 0.010232506 -0.005629524 0.006718064 0.012054956 0.013076616 0.002327352 -0.020706576 -0.009654564 -0.000584654 0.008168054 0.006655895 0.002395720 -0.001992434 -0.011210909 0.007937009 -0.034729254 0.012897637 0.009526993 0.027287188 -0.032744395 -0.019677851 -0.014236275 -0.002772132 0.002148942 0.000913305 -0.016115819 -0.005518893 -0.011192566 0.008714576 0.005242474 0.000507907 -0.009612622 -0.003206153 -0.000266018 -0.005471601 0.004173874 -0.000431814 -0.002223853 -0.006062227 0.005361751 0.001991229 0.003275430 -0.004822744 0.005688273 0.000142821 -0.001918467 0.002741404 -0.004225753 0.000075808 0.001803330 0.007087857 0.007515119 0.000323879 -0.000606737 -0.004950226 0.000836655 -0.004443419 0.005254438 -0.004259008 -0.001091972 -0.002271938 -0.003378144 0.006851320 0.004224696 0.002305779 -0.000153134 0.003965184 0.007213466 0.001550331 0.004564793 -0.003378335 -0.002406363 -0.005766561 0.000471148 0.001241347 -0.002619265 -0.005229315 -0.001249136 0.064314022 0.013383981 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -821.864201308458 -821.864227569758 -0.000026261299 -821.864226469571 0.000001100187 -821.864227792084 -0.000001322513 -821.864227829703 -0.000000037619 -821.864227844786 -0.000000015083 -821.864227846516 -0.000000001730 -821.864227846592 -0.000000000076 -821.864227846604 -0.000000000011 -821.864227846615 -0.000000000011 -821.864227847 10 8.178859101614e+02 -4.472934113974e+03 1.554779856451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.852530 -18.742873 -18.742511 -14.046833 -10.015809 -10.004226 -9.999013 -9.989029 -9.951452 -9.940795 -9.937798 -9.936076 -9.934518 -9.927889 -9.927183 -9.924686 -9.902026 -9.893829 -1.035783 -0.956392 -0.935910 -0.865769 -0.806638 -0.752084 -0.721390 -0.708988 -0.700290 -0.686862 -0.629881 -0.601958 -0.593172 -0.584359 -0.559514 -0.520249 -0.508350 -0.488676 -0.479378 -0.448036 -0.442280 -0.433800 -0.427925 -0.411836 -0.405159 -0.400673 -0.392364 -0.388430 -0.366426 -0.360030 -0.357752 -0.354184 -0.354000 -0.345988 -0.342669 -0.339895 -0.330712 -0.326590 -0.319041 -0.313550 -0.311031 -0.261349 -0.248859 -0.227078 -0.218820 -0.210869 -0.200486 -0.109722 -0.073833 -0.054218 -0.018311 0.023428 0.049673 0.067593 0.078222 0.087172 0.089321 0.095594 0.101593 0.107852 0.116713 0.117391 0.123344 0.133742 0.136692 0.142964 0.143895 0.153817 0.164757 0.166672 0.174857 0.179538 0.182534 0.186001 0.196665 0.204446 0.209607 0.216708 0.225891 0.234059 0.242119 0.246016 0.253429 0.255078 0.267909 0.274881 0.279218 0.281711 0.286757 0.297446 0.298955 0.308171 0.317839 0.327964 0.328269 0.333528 0.342253 0.349262 0.353606 0.359724 0.363298 0.370177 0.377463 0.388403 0.392819 0.396029 0.400426 0.413359 0.420024 0.432499 0.434606 0.446112 0.449315 0.457282 0.477203 0.489536 0.506177 0.511984 0.521321 0.528466 0.550602 0.555818 0.575693 0.595393 0.609002 0.629738 0.640687 0.664120 0.686515 0.695338 0.736655 0.750541 0.754544 0.786687 0.794785 0.815683 0.833987 0.850661 0.872007 0.876192 0.883027 0.899562 0.905590 0.927692 0.945847 0.953834 0.962092 0.972940 0.988549 1.001501 1.018256 1.034940 1.054980 1.076655 1.083517 1.091464 1.100810 1.114245 1.133063 1.141175 1.142729 1.171862 1.204362 1.211105 1.234853 1.276668 1.307301 1.355915 1.416554 1.462958 1.476836 1.678784 1.704477 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-0.00603 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13231 0.85934 0.94518 0.91202 1.04038 1.15627 1.24520 0.21310 0.32939 0.45128 1.13253 0.85917 0.97270 0.87236 1.25672 1.06557 1.04782 0.39595 0.34023 0.31889 1.13255 0.85915 0.97597 0.86794 1.27028 1.10090 0.98887 0.40988 0.27030 0.36385 1.15923 0.83104 0.82381 0.69979 0.96759 1.06985 1.02696 0.11143 0.25093 0.18459 1.17433 0.81426 0.73617 0.62335 0.74872 0.92733 0.95471 0.04474 0.13346 0.17869 1.17432 0.81427 0.73529 0.63844 0.95196 0.86721 0.81222 0.16301 0.08338 0.10385 1.17447 0.81401 0.78426 0.25647 0.88475 0.81367 0.81100 0.10649 0.10718 0.10454 1.17451 0.81374 0.77851 0.37452 0.88839 0.81715 0.80436 -0.04787 -0.02698 0.22743 1.17431 0.81382 0.75166 0.45905 0.92505 0.89916 0.80063 -0.09102 -0.16184 0.23609 1.17443 0.81373 0.77226 0.35131 0.73488 0.97471 0.82635 0.05171 -0.08609 0.19438 1.17424 0.81439 0.72595 0.68074 0.90099 0.90476 0.90350 0.18421 0.19114 0.18718 1.17425 0.81438 0.72715 0.67772 0.92631 0.85608 0.92618 0.22399 0.11215 0.22006 1.17433 0.81396 0.75029 0.57525 0.91965 0.93743 0.77613 0.08135 0.13315 0.22484 1.17452 0.81388 0.78397 0.30532 0.91262 0.87278 0.72315 0.04137 0.05266 0.17907 1.17439 0.81400 0.75579 0.56783 0.91559 0.95520 0.73629 0.09560 0.13038 0.20851 1.17434 0.81407 0.75050 0.54346 0.92770 0.92040 0.78366 0.04865 0.14961 0.23948 1.17440 0.81414 0.75405 0.54048 0.94389 0.90492 0.75979 0.15494 -0.04014 0.23702 1.17444 0.81413 0.75856 0.53718 0.91346 0.93718 0.74525 0.00024 0.09106 0.23469 0.51651 0.27771 0.50947 0.23319 0.51445 0.26530 0.51528 0.24603 0.50798 0.23037 0.51080 0.28419 0.50874 0.27019 0.50912 0.24653 0.51080 0.27541 0.50875 0.27437 0.50259 0.20498 0.50841 0.20915 0.51086 0.23343 0.51454 0.24660 0.51453 0.24732 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.284466 -0.261943 -0.239697 -0.125229 -0.335763 -0.343951 0.143159 0.196255 0.193082 0.192325 -0.667079 -0.658260 -0.386383 0.140665 -0.353585 -0.351845 -0.243495 -0.206176 0.205785 0.257336 0.220244 0.238686 0.261647 0.205011 0.221072 0.244350 0.213787 0.216875 0.292432 0.282436 0.255715 0.238858 0.238153 0.00000 3.57096050e-01 -2.49578695e+00 1.35343005e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9076 -6.3437 3.4401 7.2732 -89.8098 -115.0011 -109.9237 4.5226 4.6884 2.2413 15.1017 -10.0896 -5.0122 4.5226 4.6884 2.2413 -46.5286 -92.9760 -14.9691 8.6861 -61.4592 19.3027 -7.1698 -16.4469 7.9165 6.0948 -4576.2926 -1668.9049 -393.6890 101.5521 -60.0373 247.1957 206.5554 -8.6490 204.0479 -1158.9252 -988.2158 -332.0165 78.4688 -23.3900 4.6900 0 -821.8642278 4.463E-9 2.746E-5 11.2277687,-7.5013545,-3.7264143,3.3624132,3.4857283,1.6663743 C01 [X(C14H15N1O3)] 0.357096 -2.4957869 1.3534301 @ -0.000047193 -0.000060574 0.000025088 0.000059679 0.000016521 -0.000072769 0.000025152 -0.000015999 -0.000006057 -0.000037844 -0.000054088 0.000031967 -0.000003571 0.000044339 -0.000011731 0.000020402 0.000010629 -0.000057112 -0.000051233 0.000050426 0.000086949 0.000072744 0.000005583 -0.000027380 -0.000007819 -0.000011959 0.000002696 0.000048016 -0.000007624 -0.000004424 0.000024279 0.000024604 -0.000009159 -0.000013004 -0.000002006 0.000013606 0.000024746 -0.000050568 -0.000007487 -0.000077801 0.000091028 0.000022617 0.000021748 0.000015224 -0.000006798 0.000005358 -0.000003864 -0.000001717 -0.000030821 -0.000009001 0.000004109 0.000001011 -0.000002059 0.000001728 0.000010326 -0.000017019 0.000000998 -0.000001106 -0.000014538 -0.000006937 0.000006582 -0.000003647 0.000027956 -0.000009171 0.000009579 0.000000784 -0.000003441 0.000003443 -0.000004332 -0.000007214 -0.000005720 0.000013991 0.000002846 -0.000006803 0.000002228 -0.000013489 -0.000012988 -0.000008750 0.000004793 0.000002969 -0.000015829 0.000001705 -0.000002555 0.000010580 -0.000012757 0.000020108 -0.000010782 -0.000005611 0.000001859 0.000001347 -0.000000433 -0.000007642 0.000001443 -0.000006061 0.000001942 0.000002040 -0.000000819 -0.000009601 0.000001140 230.15469999999988 AuxInfo=1/0/N:11,12,5,6,17,18,15,16,13,9,14,10,8,7,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NCCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s7;;s1s9;s5;s6;s8;s3s9s13;s9;s10;s15;s16s17;s5;s5;s6;s6;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000036230 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:11,12,5,6,17,18,15,16,13,9,14,10,8,7,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NCCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s7;;s1s9;s5;s6;s8;s3s9s13;s9;s10;s15;s16s17;s5;s5;s6;s6;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14340.inp" -scrdir="/scratch/" chk=000036230-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 000036230 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000211 0.000052 0.051614 0.016932 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.660146e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1278.4041161567 210 492 210 65 65 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 33 33 33 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 0 230.15469999999988 AuxInfo=1/0/N:11,12,5,6,17,18,15,16,13,9,14,10,8,7,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NCCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s7;;s1s9;s5;s6;s8;s3s9s13;s9;s10;s15;s16s17;s5;s5;s6;s6;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.540162 0.000000 4.189703 5.178084 0.000000 2.913479 2.329721 6.084391 0.000000 4.349732 2.741998 7.341050 1.487845 0.000000 2.888491 3.712482 6.425382 1.484313 2.526626 0.000000 2.465998 1.276210 4.936593 1.383849 2.443387 2.559727 0.000000 1.402718 2.389803 3.656617 2.510803 3.853492 3.035874 1.512988 0.000000 2.472224 5.069554 2.427329 5.159762 6.596522 5.128743 4.338129 2.828749 0.000000 1.413975 4.732658 3.696344 4.310095 5.760127 4.104808 3.774315 2.422415 1.418846 0.000000 5.352710 3.285177 7.744073 2.521768 1.543711 3.334885 3.238993 4.614753 7.363856 6.710761 0.000000 3.256464 4.700955 7.300610 2.529775 3.283352 1.542547 3.574975 3.905508 5.594295 4.314374 4.413912 0.000000 2.433954 2.900259 2.412595 3.710024 4.935222 4.266426 2.524307 1.373526 2.487965 2.819436 5.439856 5.239760 0.000000 2.915269 4.335508 1.274499 4.967308 6.293154 5.253386 3.889623 2.491140 1.491108 2.525918 6.842977 6.051732 1.468276 0.000000 3.746538 6.469996 2.920147 6.532627 7.983794 6.372328 5.754900 4.247423 1.419946 2.435033 8.759798 6.697758 3.814756 2.539187 0.000000 2.399148 5.899149 4.901227 5.121624 6.524617 4.632349 4.860961 3.685130 2.477635 1.411214 7.597685 4.399226 4.228228 3.835660 2.841031 0.000000 4.216748 7.367721 4.323105 7.099870 8.559398 6.730617 6.521375 5.071944 2.453266 2.803716 9.462980 6.762100 4.938901 3.826038 1.404779 2.457336 0.000000 3.688937 7.120870 5.140047 6.491396 7.913398 5.973454 6.143295 4.843520 2.839152 2.422271 8.943415 5.738158 5.101558 4.330087 2.449083 1.407229 1.422515 0.000000 4.781355 3.760854 8.173490 2.104159 1.105100 2.598466 3.306031 4.575790 7.168673 6.167521 2.194845 2.893976 5.779419 7.055999 8.506404 6.721736 8.926174 8.125811 0.000000 4.616180 2.418497 7.412329 2.104815 1.102713 3.392796 2.552832 4.022410 6.788305 6.013870 2.176021 3.972971 5.019462 6.407203 8.183283 6.825996 8.804867 8.202557 1.791847 0.000000 3.928521 4.284705 7.155940 2.098185 2.622602 1.108238 3.285258 3.921537 6.029757 5.088757 2.979389 2.183794 5.029659 6.056475 7.253769 5.602317 7.629763 6.895602 2.566181 3.675087 0.000000 2.367768 3.922217 5.629694 2.121342 3.420121 1.100878 2.683786 2.612378 4.296638 3.373942 4.056846 2.179293 3.688598 4.481766 5.485603 3.971847 5.875639 5.227427 3.662770 4.211866 1.774435 0.000000 5.345881 2.787015 7.146048 2.805509 2.183429 3.823174 3.039739 4.362166 7.096917 6.643785 1.102510 5.070746 4.940769 6.372580 8.498764 7.689034 9.342998 8.982303 3.104007 2.495881 3.615335 4.324802 0.000000 5.472793 3.997877 7.887869 2.796382 2.205492 3.119409 3.678615 4.850976 7.430283 6.762128 1.105539 4.287149 5.673779 6.985440 8.778267 7.583378 9.431841 8.895358 2.575130 3.106681 2.441505 3.754156 1.795332 0.000000 6.354135 4.070365 8.768297 3.469006 2.184941 4.262322 4.198929 5.636363 8.418347 7.735755 1.105158 5.147246 6.459032 7.884948 9.821087 8.583046 10.509247 9.949208 2.520808 2.528993 3.832014 5.078333 1.789098 1.787491 0.000000 2.670172 4.622210 6.854329 2.815295 3.753899 2.184209 3.506166 3.573406 4.978334 3.621513 5.053485 1.102243 4.902757 5.581094 6.026687 3.593395 6.018642 4.947431 3.511401 4.203574 3.098696 2.525011 5.575903 5.087716 5.817748 0.000000 4.133226 4.943827 8.177100 2.807848 3.044646 2.203222 3.998419 4.635215 6.552665 5.272735 4.243533 1.104876 5.997453 6.930978 7.690700 5.353350 7.757399 6.699310 2.332539 3.661131 2.555097 3.107298 5.055840 4.223299 4.769239 1.790407 0.000000 3.844645 5.685992 7.784579 3.473148 4.222791 2.183568 4.504011 4.643243 5.948869 4.659202 5.171333 1.105615 5.902972 6.555564 6.910356 4.508618 6.819366 5.722486 3.755448 5.007445 2.508894 2.514915 5.865278 4.841464 5.892810 1.794755 1.785564 0.000000 3.405764 2.641854 2.697484 3.985059 4.979013 4.772565 2.712750 2.123076 3.491086 3.910446 5.246004 5.902182 1.092123 2.215810 4.730436 5.317917 5.938741 6.179673 5.948965 4.971999 5.396888 4.317000 4.554157 5.562296 6.205653 5.676014 6.555125 6.629126 0.000000 4.621266 6.960566 2.583004 7.277198 8.703570 7.211672 6.381270 4.878174 2.155076 3.415365 9.371921 7.666667 4.159565 2.717114 1.095088 3.935658 2.192408 3.456131 9.311640 8.867852 8.048732 6.299117 9.001634 9.401827 10.437504 7.033623 8.656736 7.903434 4.905035 0.000000 2.596725 6.005565 5.843780 4.893380 6.196677 4.264952 4.900792 3.996431 3.458713 2.171259 7.370818 3.699148 4.822993 4.696892 3.934758 1.093968 3.460142 2.191540 6.222069 6.534959 5.223819 3.794854 7.614381 7.343451 8.292871 2.842391 4.586754 3.736332 5.882360 5.029124 0.000000 5.311185 8.428016 4.998470 8.191635 9.652873 7.788577 7.606280 6.145306 3.445569 3.898360 10.545600 7.780563 5.926423 4.709084 2.172131 3.444368 1.094671 2.183598 10.008953 9.896551 8.665124 6.915073 10.413469 10.493746 11.596569 7.033568 8.776923 7.771771 6.884321 2.536867 4.362884 0.000000 4.564349 8.043608 6.215791 7.244500 8.623530 6.607664 7.027506 5.809990 3.934262 3.416841 9.710722 6.157994 6.164356 5.425201 3.439455 2.167318 2.186002 1.095119 8.721043 8.934804 7.499071 5.924306 9.835910 9.629789 10.687392 5.358727 7.071473 6.007890 7.248489 4.364329 2.524248 2.512843 0.000000 C14H15NO3 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 0 230.15469999999988 AuxInfo=1/0/N:11,12,5,6,17,18,15,16,13,9,14,10,8,7,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NCCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s7;;s1s9;s5;s6;s8;s3s9s13;s9;s10;s15;s16s17;s5;s5;s6;s6;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7824335 0.2565320 0.2018472 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= 49251 LenC2= 8593 LenP2D= 28046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.97D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -821.449485996525 -820.523440515262 0.926045481263 -821.335706473270 -0.812265958008 -821.702668425889 -0.366961952619 -821.795545444186 -0.092877018296 -821.855057937681 -0.059512493495 -821.862331517868 -0.007273580187 -821.863865965594 -0.001534447726 -821.864004457549 -0.000138491955 -821.864033778802 -0.000029321252 -821.864240565796 -0.000206786995 -821.864238253623 0.000002312173 -821.864241212826 -0.000002959203 -821.864241329971 -0.000000117145 -821.864241408531 -0.000000078560 -821.864241420882 -0.000000012351 -821.864241422468 -0.000000001586 -821.864241422669 -0.000000000201 -821.864241422646 0.000000000024 -821.864241422625 0.000000000020 -821.864241423 20 8.178859424236e+02 -4.472934397644e+03 1.554780097641e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139758. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.43D-15 1.00D-09 XBig12= 5.47D+02 1.22D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.43D-15 1.00D-09 XBig12= 1.93D+02 2.37D+00. 99 vectors produced by pass 2 Test12= 9.43D-15 1.00D-09 XBig12= 8.42D-01 8.53D-02. 99 vectors produced by pass 3 Test12= 9.43D-15 1.00D-09 XBig12= 4.47D-04 1.91D-03. 69 vectors produced by pass 4 Test12= 9.43D-15 1.00D-09 XBig12= 8.58D-08 2.48D-05. 8 vectors produced by pass 5 Test12= 9.43D-15 1.00D-09 XBig12= 7.45D-12 2.01D-07. 2 vectors produced by pass 6 Test12= 9.43D-15 1.00D-09 XBig12= 1.39D-15 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 475 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.207 1.317 191.878 6.906 -4.213 91.631 399.835 -41.762 451.904 33.782 -15.820 159.101 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2295.100S Fri May 5 04:48:28 2017 -18.85251 -18.74287 -18.74250 -14.04684 -10.01581 -10.00423 -9.99900 -9.98903 -9.95145 -9.94080 -9.93779 -9.93607 -9.93451 -9.92789 -9.92718 -9.92469 -9.90203 -9.89383 -1.03578 -0.95639 -0.93591 -0.86577 -0.80664 -0.75208 -0.72139 -0.70899 -0.70028 -0.68686 -0.62988 -0.60195 -0.59317 -0.58436 -0.55951 -0.52025 -0.50835 -0.48868 -0.47938 -0.44803 -0.44228 -0.43380 -0.42792 -0.41183 -0.40516 -0.40067 -0.39237 -0.38843 -0.36642 -0.36003 -0.35775 -0.35418 -0.35400 -0.34599 -0.34267 -0.33989 -0.33071 -0.32659 -0.31904 -0.31354 -0.31103 -0.26135 -0.24885 -0.22707 -0.21882 -0.21086 -0.20049 -0.10972 -0.07383 -0.05421 -0.01831 0.02344 0.04970 0.06761 0.07822 0.08718 0.08934 0.09562 0.10160 0.10786 0.11672 0.11740 0.12336 0.13375 0.13671 0.14298 0.14390 0.15382 0.16477 0.16667 0.17486 0.17953 0.18255 0.18602 0.19668 0.20446 0.20961 0.21672 0.22591 0.23408 0.24215 0.24610 0.25347 0.25510 0.26790 0.27489 0.27922 0.28172 0.28680 0.29746 0.29896 0.30816 0.31786 0.32796 0.32828 0.33356 0.34224 0.34926 0.35362 0.35974 0.36328 0.37020 0.37750 0.38841 0.39282 0.39602 0.40045 0.41334 0.42002 0.43252 0.43463 0.44610 0.44931 0.45729 0.47720 0.48950 0.50614 0.51197 0.52132 0.52847 0.55059 0.55579 0.57566 0.59541 0.60901 0.62974 0.64066 0.66414 0.68651 0.69532 0.73663 0.75053 0.75451 0.78668 0.79480 0.81567 0.83401 0.85068 0.87201 0.87619 0.88302 0.89957 0.90557 0.92769 0.94586 0.95387 0.96209 0.97293 0.98860 1.00152 1.01827 1.03495 1.05497 1.07668 1.08351 1.09145 1.10080 1.11423 1.13306 1.14123 1.14277 1.17186 1.20436 1.21111 1.23487 1.27667 1.30732 1.35588 1.41657 1.46297 1.47685 1.67877 1.70449 1.75353 22.25015 22.43179 22.49006 22.49390 22.52364 22.55452 22.55527 22.58595 22.61132 22.63481 22.65197 22.65924 22.71527 22.75687 31.49655 41.51041 41.55888 41.56503 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.284557 -0.261955 -0.239660 -0.125332 -0.335717 -0.343827 0.143172 0.196299 0.192981 0.192554 -0.667078 -0.658271 -0.386544 0.140581 -0.353582 -0.351828 -0.243517 -0.206157 0.205792 0.257330 0.220230 0.238686 0.261639 0.205016 0.221073 0.244340 0.213785 0.216881 0.292460 0.282420 0.255773 0.238863 0.238151 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C C C C C C C C -0.284557 -0.261955 -0.239660 -0.125332 0.127405 0.115089 0.143172 0.196299 0.192981 0.192554 0.020650 0.016735 -0.094084 0.140581 -0.071163 -0.096055 -0.004654 0.031994 0.00000 -5.33029823e-01 2.75814227e+00 5.44815356e-01 2.35206700e+02 1.31720334e+00 1.91878038e+02 6.90580741e+00 -4.21305975e+00 9.16312373e+01 -7.2942 -0.0003 -0.0002 0.0006 6.0795 7.4590 23.6882 46.6743 57.7200 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2368 46.6499 57.7000 87.1293 100.0988 127.7888 147.6306 151.8344 169.2493 205.9663 217.3981 247.2565 267.2280 279.4703 306.4104 323.5538 374.8413 423.5800 434.3323 463.8359 488.3100 504.9055 519.8366 540.9011 576.4840 599.7004 650.2264 667.5541 714.0113 733.5053 759.8360 771.2300 782.2448 784.9064 815.1005 833.9165 883.2908 898.6935 909.3343 942.4182 973.2521 996.9327 1002.9204 1022.0724 1061.0459 1071.7750 1073.5710 1082.0915 1102.0780 1124.3617 1160.9750 1173.6018 1191.2990 1206.1050 1242.7546 1259.5553 1279.4163 1300.6703 1329.7898 1344.7490 1355.9388 1384.4379 1386.7275 1398.9363 1416.4685 1445.7184 1452.5512 1460.3203 1467.2601 1469.8923 1477.1472 1484.7659 1490.5990 1553.1406 1557.1939 1574.0181 1618.1375 1622.0454 2987.6901 2988.6907 2993.4686 3017.2731 3073.0468 3073.8982 3089.0285 3093.3834 3107.2716 3109.7053 3140.8674 3152.7062 3164.9714 3176.0735 3194.0795 4.7026 4.2920 3.8852 3.0559 3.8719 4.5592 4.4491 3.5929 4.5956 1.1960 1.1907 2.6714 5.8044 6.9449 3.2720 2.9546 3.4177 3.3062 3.9068 4.3065 6.3461 8.0729 3.7197 6.1048 5.7388 4.8583 5.1139 3.3994 5.5924 7.4967 2.5412 1.4318 1.2438 1.4646 2.5697 5.1897 1.4020 1.7342 2.9572 2.1438 1.3682 2.9806 1.3330 2.1798 2.8792 3.0738 2.3120 1.8347 1.7938 1.6381 1.3560 2.1796 2.1745 2.7932 1.7648 1.5647 1.5787 1.3461 3.3538 1.2617 1.3022 1.2161 1.2175 9.4511 2.8789 2.6377 1.1356 2.6199 1.0455 1.0440 1.0981 1.0537 1.0764 8.7807 6.8258 7.2278 7.3053 7.7357 1.0363 1.0392 1.0654 1.0612 1.1001 1.0977 1.1000 1.0948 1.1021 1.1011 1.0861 1.0900 1.0953 1.1006 1.0924 0.0015 0.0055 0.0076 0.0137 0.0229 0.0439 0.0571 0.0488 0.0776 0.0299 0.0332 0.0962 0.2442 0.3196 0.1810 0.1822 0.2829 0.3495 0.4342 0.5459 0.8916 1.2126 0.5922 1.0523 1.1237 1.0294 1.2739 0.8925 1.6798 2.3764 0.8644 0.5018 0.4484 0.5316 1.0059 2.1264 0.6445 0.8252 1.4407 1.1218 0.7636 1.7454 0.7900 1.3416 1.9098 2.0803 1.5700 1.2658 1.2836 1.2201 1.0769 1.7687 1.8182 2.3940 1.6059 1.4626 1.5225 1.3417 3.4943 1.3443 1.4106 1.3734 1.3794 10.8976 3.4032 3.2482 1.4117 3.2917 1.3262 1.3290 1.4116 1.3686 1.4092 12.4796 9.7519 10.5506 11.2699 11.9915 5.4502 5.4689 5.6249 5.6922 6.1210 6.1109 6.1840 6.1722 6.2696 6.2738 6.3128 6.3831 6.4646 6.5410 6.5666 0.3528 0.9308 0.2418 0.8269 0.2244 2.4808 1.2434 0.4423 6.7478 0.3160 0.1536 1.2887 0.7806 3.8626 0.5683 3.5011 21.4024 2.9224 7.7950 2.7634 6.9090 1.9042 4.4989 4.2745 2.1683 6.2047 6.2230 5.4369 1.0214 7.9379 32.7955 1.1689 24.3114 47.4993 26.7357 51.5659 1.1035 24.7621 18.0240 3.8585 2.3205 5.9443 0.2598 9.1482 32.2959 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