Gaussian 09 GINC-KIMIK2019 CBGUSER 000035831 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 190.13389999999993 1 1 AuxInfo=1/0/N:15,7,8,9,12,14,6,11,4,5,10,13,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.4,14.1/rA:31OO1N4C3C3C3CCCC3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s3;s3;s3;s1s5;s1;s4;s2s5s11;s10s12;s11;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22330.inp" -scrdir="/scratch/" chk=000035831.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 000035831 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 14 15 15 15 10 11 13 4 7 8 9 6 12 6 10 13 16 17 18 19 20 21 22 23 24 25 14 13 15 26 14 27 28 29 30 31 1.3707 1.4501 1.2152 1.4465 1.555 1.5553 1.5611 1.3953 1.4075 1.3796 1.3796 1.4378 1.0818 1.0932 1.0944 1.0944 1.0944 1.0943 1.0933 1.0944 1.0952 1.0944 1.3809 1.5095 1.5157 1.0952 1.3991 1.0868 1.0845 1.0943 1.0949 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 7 7 8 3 3 6 6 6 10 4 4 5 3 3 3 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 1 1 5 1 1 1 13 13 15 4 4 14 2 2 5 10 10 12 11 11 11 29 29 30 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 11 7 8 9 8 9 9 6 12 12 10 13 13 5 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 5 14 14 13 15 26 15 26 26 14 27 27 5 11 11 12 28 28 29 30 31 30 31 31 106.2844 111.6901 111.7011 115.072 107.7934 105.026 104.9915 119.751 119.6172 120.6317 123.1892 131.0219 105.7878 116.9217 124.6148 118.4635 109.0134 107.9622 108.4054 111.0897 109.6184 110.6818 108.4059 107.9573 108.9663 110.6965 109.6726 111.0705 108.6274 108.2314 108.6042 109.3549 112.5432 109.3825 115.1919 124.3432 120.463 105.658 109.465 108.1017 112.0126 109.5666 111.7833 120.814 121.3667 117.8192 125.2111 127.803 106.9858 117.9803 121.3817 120.638 111.2589 110.4998 111.085 108.866 108.1031 106.8843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 11 11 10 10 10 7 7 8 8 9 9 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 3 3 12 12 3 3 6 6 10 10 13 13 6 6 13 13 6 6 10 10 1 1 5 5 1 1 15 15 26 26 1 1 1 13 13 13 26 26 26 4 4 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 10 10 11 11 11 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 12 12 12 12 6 6 6 6 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 5 14 13 15 26 6 12 6 12 6 12 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 5 16 5 16 14 27 14 27 4 16 4 16 1 14 1 14 2 11 2 11 12 28 12 28 2 5 2 5 2 5 29 30 31 29 30 31 29 30 31 10 28 10 28 2.0365 -178.4677 -2.9303 -123.7219 114.2984 -120.0458 60.0038 119.1404 -60.81 -0.4342 179.6154 -63.3707 57.4135 177.3583 59.694 -179.5218 -59.577 171.2518 -67.964 51.9808 -177.5504 -57.5904 63.1403 59.3917 179.3516 -59.9177 -52.1895 67.7704 -171.4988 61.5247 -179.8388 -61.1824 -175.2412 -56.6047 62.0518 -61.6982 56.9383 175.5948 179.9532 -0.0749 -0.0969 179.875 179.9378 0.0694 -0.0122 -179.8806 0.1089 -179.8648 179.6713 -0.3024 179.5092 -0.0078 -0.1477 -179.6647 -1.4821 178.6423 178.1374 -1.7383 -179.5749 0.3738 -0.1042 179.8445 -176.9677 2.9037 -57.8501 122.0213 66.7957 -113.3329 179.9844 -58.959 59.497 63.1348 -175.8085 -57.3526 -60.2718 60.7848 179.2408 0.1135 -179.8356 179.9865 0.0373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6922 LenP2D= 23337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.52D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00238 0.00395 0.00472 0.00919 0.01089 0.01221 0.01702 0.02026 0.02040 0.02046 0.02101 0.02226 0.02239 0.02281 0.02306 0.03925 0.05040 0.05162 0.05663 0.05685 0.05757 0.05771 0.05803 0.05846 0.05854 0.05917 0.05934 0.06697 0.08536 0.14413 0.15023 0.15290 0.15517 0.15888 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16022 0.16084 0.16175 0.16369 0.16624 0.19084 0.21371 0.22622 0.23610 0.25094 0.25304 0.26174 0.27225 0.27743 0.28046 0.30260 0.31416 0.33348 0.33808 0.34211 0.34229 0.34249 0.34281 0.34310 0.34314 0.34318 0.34326 0.34379 0.34422 0.34447 0.34657 0.35025 0.35313 0.35478 0.37407 0.40747 0.41536 0.43887 0.46608 0.47379 0.48393 0.49224 0.49327 0.97699 RFO step: Lambda=-4.25342078D-07. 1 2 3 0.00151227 0.00000280 0.00000000 0.00000270 0.00000006 0.00000006 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 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 D79 D80 D81 2.60690 2.87963 2.37059 2.89113 2.90476 2.90481 2.89028 2.65778 2.69792 2.65938 2.67627 2.80153 2.06569 2.07555 2.07830 2.08095 2.08087 2.07837 2.07546 2.07745 2.07931 2.07748 2.67297 2.93066 2.88946 2.08853 2.65643 2.06961 2.06458 2.08652 2.08180 2.08400 1.87562 1.91655 1.91550 1.96054 1.91429 1.87780 1.87823 2.11404 2.05438 2.11477 2.12304 2.27689 1.88325 2.04859 2.17247 2.06213 1.91250 1.89371 1.89946 1.91321 1.91609 1.92862 1.89964 1.89358 1.91204 1.92853 1.91683 1.91296 1.91342 1.88522 1.91266 1.91129 1.92912 1.91159 1.98980 2.17845 2.11493 1.83098 1.91689 1.83748 1.99513 1.92657 1.94659 2.11782 2.11415 2.05122 2.24170 2.19637 1.84508 2.04723 2.11816 2.11780 1.89605 1.92975 1.94428 1.89855 1.89359 1.90076 0.00621 -3.13724 -0.00856 -2.16042 2.02496 -2.09428 1.04735 2.08332 -1.05824 -0.00539 3.13624 -1.06064 1.02777 3.12717 1.04569 3.13409 -1.04969 3.08386 -1.11093 0.98848 -3.13287 -1.03356 1.05419 1.04335 -3.14052 -1.05277 -0.99455 1.10476 -3.09067 1.05554 3.13709 -1.06462 -3.11634 -1.03478 1.04669 -1.05475 1.02681 3.10829 3.13879 -0.00135 -0.00284 3.14020 -3.14108 -0.00042 0.00054 3.14120 0.00383 -3.13913 3.14122 -0.00173 3.13728 -0.00253 -0.00096 -3.14077 -0.00967 3.14076 3.12817 -0.00459 -3.13951 0.00237 0.00010 -3.14121 -3.12516 0.00789 -1.02443 2.10863 1.18676 -1.96337 3.12817 -1.07283 1.04331 1.07599 -3.12501 -1.00887 -1.12479 0.95739 3.07354 0.00086 -3.14101 -3.13983 0.00148 0.00008 0.00018 0.00026 -0.00012 0.00004 0.00006 -0.00001 0.00007 0.00009 0.00003 0.00009 0.00016 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00004 0.00008 0.00000 0.00004 -0.00003 0.00002 0.00001 0.00003 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00004 0.00005 -0.00009 -0.00002 0.00000 0.00002 0.00005 -0.00003 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00004 -0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00008 -0.00002 -0.00005 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00030 -0.00002 0.00005 -0.00001 0.00002 0.00008 -0.00001 -0.00002 -0.00006 -0.00002 0.00009 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00002 0.00010 0.00010 0.00000 -0.00004 0.00003 -0.00001 0.00001 -0.00002 -0.00005 0.00010 -0.00015 -0.00011 -0.00017 0.00005 0.00020 0.00020 -0.00003 -0.00004 0.00006 -0.00007 0.00005 0.00002 0.00001 -0.00004 0.00003 0.00006 0.00002 0.00000 -0.00007 0.00001 -0.00001 0.00002 0.00000 0.00005 -0.00002 0.00001 -0.00007 0.00013 0.00012 0.00010 -0.00013 -0.00018 -0.00004 -0.00007 -0.00001 0.00009 0.00003 0.00016 0.00024 -0.00012 -0.00011 -0.00016 -0.00004 0.00001 0.00004 0.00007 0.00002 -0.00008 -0.00004 0.00003 0.00001 -0.00005 -0.00012 0.00005 -0.00001 0.00003 0.00011 -0.00006 0.00007 0.00000 0.00003 0.00000 0.00026 0.00014 0.00037 0.00025 0.00030 0.00018 -0.00001 -0.00005 -0.00006 -0.00022 -0.00026 -0.00027 0.00016 0.00012 0.00011 -0.00080 -0.00080 -0.00085 -0.00056 -0.00057 -0.00062 -0.00094 -0.00094 -0.00100 0.00226 0.00225 0.00233 0.00210 0.00209 0.00217 0.00237 0.00236 0.00244 -0.00006 0.00010 0.00007 0.00022 0.00003 0.00004 -0.00009 -0.00009 -0.00001 -0.00016 -0.00001 -0.00015 0.00010 -0.00002 0.00010 -0.00003 0.00042 -0.00009 0.00042 -0.00009 -0.00013 -0.00010 0.00001 0.00004 -0.00044 0.00005 -0.00029 0.00020 -0.00069 -0.00020 0.00052 0.00040 0.00049 0.00044 0.00032 0.00041 0.00082 0.00070 0.00079 0.00005 0.00001 0.00005 0.00001 0.00005 0.00089 0.00019 -0.00046 0.00015 0.00016 -0.00005 0.00012 0.00017 0.00015 0.00015 0.00006 0.00000 -0.00003 0.00000 0.00006 0.00006 0.00000 -0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00009 -0.00021 0.00005 0.00005 -0.00003 0.00005 0.00002 0.00006 0.00016 -0.00013 0.00044 0.00037 0.00019 -0.00005 -0.00051 -0.00048 0.00010 0.00024 -0.00033 0.00012 -0.00013 0.00001 0.00011 -0.00002 -0.00009 -0.00006 -0.00009 -0.00010 0.00012 0.00005 0.00008 -0.00004 -0.00008 -0.00012 0.00008 0.00004 0.00011 -0.00029 -0.00032 -0.00029 0.00027 0.00031 0.00031 0.00008 0.00011 -0.00018 -0.00013 -0.00030 -0.00066 0.00032 0.00030 0.00035 0.00026 -0.00005 -0.00021 -0.00011 -0.00006 0.00017 0.00003 0.00002 -0.00005 0.00007 0.00021 -0.00015 0.00009 -0.00003 -0.00020 0.00025 0.00027 -0.00054 -0.00067 -0.00055 0.00085 0.00092 0.00040 0.00047 0.00063 0.00070 -0.00162 -0.00156 -0.00158 -0.00092 -0.00086 -0.00088 -0.00179 -0.00174 -0.00175 0.00046 0.00050 0.00051 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-0.00020 -0.00018 0.00014 0.00013 0.00027 0.00000 0.00010 -0.00010 -0.00010 -0.00014 -0.00041 0.00020 0.00019 0.00019 0.00021 -0.00004 -0.00018 -0.00004 -0.00004 0.00009 0.00000 0.00005 -0.00004 0.00003 0.00009 -0.00010 0.00008 0.00000 -0.00009 0.00019 0.00033 -0.00054 -0.00064 -0.00055 0.00111 0.00106 0.00078 0.00072 0.00093 0.00088 -0.00163 -0.00161 -0.00163 -0.00114 -0.00112 -0.00115 -0.00164 -0.00162 -0.00164 -0.00033 -0.00030 -0.00034 -0.00084 -0.00081 -0.00085 -0.00032 -0.00029 -0.00033 0.00424 0.00419 0.00429 0.00440 0.00435 0.00445 0.00409 0.00405 0.00415 0.00005 0.00015 0.00010 0.00020 -0.00010 0.00013 -0.00016 0.00008 -0.00003 -0.00012 -0.00017 -0.00027 0.00016 0.00002 0.00027 0.00013 0.00037 -0.00047 0.00024 -0.00060 -0.00023 -0.00013 -0.00007 0.00003 -0.00012 0.00069 -0.00025 0.00055 0.00032 0.00113 -0.00100 -0.00083 -0.00096 -0.00091 -0.00073 -0.00086 -0.00149 -0.00132 -0.00144 0.00014 0.00004 -0.00009 -0.00019 2.60697 2.88023 2.37076 2.89072 2.90491 2.90499 2.89031 2.65789 2.69807 2.65947 2.67640 2.80168 2.06571 2.07553 2.07830 2.08099 2.08090 2.07838 2.07545 2.07741 2.07931 2.07750 2.67299 2.93067 2.88935 2.08859 2.65643 2.06961 2.06462 2.08655 2.08184 2.08410 1.87559 1.91683 1.91575 1.96056 1.91429 1.87750 1.87795 2.11410 2.05458 2.11450 2.12308 2.27681 1.88328 2.04870 2.17241 2.06208 1.91250 1.89364 1.89936 1.91326 1.91615 1.92869 1.89963 1.89351 1.91197 1.92860 1.91688 1.91300 1.91327 1.88501 1.91247 1.91143 1.92925 1.91186 1.98980 2.17855 2.11483 1.83088 1.91675 1.83706 1.99532 1.92676 1.94678 2.11803 2.11411 2.05104 2.24166 2.19633 1.84517 2.04722 2.11821 2.11775 1.89608 1.92984 1.94418 1.89863 1.89359 1.90066 0.00640 -3.13691 -0.00910 -2.16106 2.02441 -2.09316 1.04841 2.08409 -1.05752 -0.00446 3.13712 -1.06227 1.02615 3.12554 1.04455 3.13297 -1.05083 3.08222 -1.11255 0.98684 -3.13321 -1.03386 1.05385 1.04251 -3.14133 -1.05362 -0.99487 1.10448 -3.09100 1.05978 3.14129 -1.06032 -3.11194 -1.03043 1.05115 -1.05065 1.03086 3.11243 3.13883 -0.00121 -0.00274 3.14040 -3.14119 -0.00029 0.00039 3.14128 0.00379 -3.13925 3.14105 -0.00199 3.13744 -0.00251 -0.00069 -3.14064 -0.00931 3.14028 3.12840 -0.00519 -3.13973 0.00224 0.00003 -3.14119 -3.12528 0.00858 -1.02468 2.10918 1.18708 -1.96224 3.12716 -1.07367 1.04235 1.07508 -3.12575 -1.00972 -1.12628 0.95607 3.07209 0.00100 -3.14097 -3.13992 0.00129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000038 0.008200 0.001512 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.168352e-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 1 1 2 3 3 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 14 15 15 15 10 11 13 4 7 8 9 6 12 6 10 13 16 17 18 19 20 21 22 23 24 25 14 13 15 26 14 27 28 29 30 31 1.3795 1.5238 1.2545 1.5299 1.5371 1.5372 1.5295 1.4064 1.4277 1.4073 1.4162 1.4825 1.0931 1.0983 1.0998 1.1012 1.1011 1.0998 1.0983 1.0993 1.1003 1.0994 1.4145 1.5508 1.529 1.1052 1.4057 1.0952 1.0925 1.1041 1.1016 1.1028 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 4 4 4 7 7 8 3 3 6 6 6 10 4 4 5 3 3 3 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 1 1 5 1 1 1 13 13 15 4 4 14 2 2 5 10 10 12 11 11 11 29 29 30 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 11 7 8 9 8 9 9 6 12 12 10 13 13 5 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 5 14 14 13 15 26 15 26 26 14 27 27 5 11 11 12 28 28 29 30 31 30 31 31 107.4649 109.8103 109.7501 112.3304 109.6805 107.5903 107.6144 121.1253 117.7075 121.1672 121.641 130.4563 107.9024 117.3754 124.4733 118.1513 109.5784 108.5016 108.8312 109.6189 109.7839 110.5018 108.8412 108.494 109.5521 110.4965 109.8265 109.6046 109.6311 108.0151 109.5873 109.5089 110.5302 109.5258 114.0073 124.8161 121.1765 104.9076 109.8298 105.2796 114.3122 110.3845 111.5315 121.3419 121.1318 117.5262 128.4399 125.8427 105.7153 117.2976 121.3617 121.3407 108.6359 110.5663 111.3992 108.7788 108.4949 108.9053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 11 11 10 10 10 7 7 8 8 9 9 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 3 3 12 12 3 3 6 6 10 10 13 13 6 6 13 13 6 6 10 10 1 1 5 5 1 1 15 15 26 26 1 1 1 13 13 13 26 26 26 4 4 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 10 10 11 11 11 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 12 12 12 12 6 6 6 6 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 5 14 13 15 26 6 12 6 12 6 12 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 5 16 5 16 14 27 14 27 4 16 4 16 1 14 1 14 2 11 2 11 12 28 12 28 2 5 2 5 2 5 29 30 31 29 30 31 29 30 31 10 28 10 0.3559 -179.7507 -0.4907 -123.7827 116.0214 -119.9933 60.0088 119.3652 -60.6328 -0.3089 179.6932 -60.77 58.8867 179.1737 59.9137 179.5703 -60.1427 176.692 -63.6513 56.6357 -179.5005 -59.2185 60.4009 59.7794 -179.9386 -60.3192 -56.9837 63.2983 -177.0823 60.4778 179.7423 -60.998 -178.5531 -59.2887 59.9711 -60.4325 58.8319 178.0917 179.8392 -0.0776 -0.1629 179.9203 -179.9709 -0.0243 0.0311 179.9778 0.2192 -179.8586 179.9788 -0.099 179.7529 -0.1448 -0.0549 -179.9526 -0.5543 179.952 179.2307 -0.263 -179.8805 0.1356 0.0057 -179.9783 -179.0585 0.4523 -58.6954 120.8153 67.9962 -112.493 179.2309 -61.4689 59.7775 61.6497 -179.0501 -57.8038 -64.4459 54.8543 176.1007 0.0494 -179.9666 -179.899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:15,7,8,9,12,14,6,11,4,5,10,13,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.4,14.1/rA:31OO1N4C3C3C3CCCC3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s3;s3;s3;s1s5;s1;s4;s2s5s11;s10s12;s11;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.542373 0.000000 5.579748 5.451452 0.000000 4.133386 4.406900 1.446548 0.000000 2.322017 2.357672 3.698038 2.365032 0.000000 3.622669 3.044411 2.458190 1.395342 1.379580 0.000000 6.332374 6.483382 1.555012 2.484604 4.667727 3.559796 0.000000 6.328738 6.458611 1.555274 2.484987 4.663790 3.553396 2.512975 0.000000 6.382481 5.318287 1.561058 2.538348 4.187133 2.807803 2.472577 2.472214 0.000000 1.370686 3.420783 4.214396 2.767985 1.379568 2.426956 4.995543 4.996021 5.089843 0.000000 1.450079 2.450247 6.047869 4.660263 2.369330 3.731435 6.914662 6.923112 6.521279 2.257473 0.000000 3.674728 5.070503 2.466938 1.407457 2.737168 2.434991 3.032870 3.040367 3.849265 2.382733 4.607338 0.000000 2.358543 1.215167 5.011955 3.762423 1.437781 2.564026 5.990980 5.982054 5.230896 2.247165 1.509464 4.148020 0.000000 2.433411 4.684841 3.755994 2.440454 2.396234 2.835098 4.334611 4.339344 4.977131 1.380948 3.597977 1.399094 3.567896 0.000000 2.421789 3.070286 7.075613 5.718837 3.486073 4.773903 8.112361 7.743087 7.490366 3.366675 1.515745 5.651776 2.508199 4.611029 0.000000 4.441663 2.868627 2.752088 2.198250 2.120424 1.081825 3.883251 3.871603 2.457181 3.384940 4.244557 3.442729 2.842012 3.915011 5.190904 0.000000 6.263171 6.990450 2.172747 2.758890 4.938860 4.030315 1.093212 2.722430 3.432932 4.963933 7.054496 2.765557 6.330930 4.042443 8.245145 4.580520 0.000000 6.153505 6.131269 2.159932 2.697061 4.483989 3.466479 1.094368 3.459227 2.730624 4.889823 6.622829 3.312066 5.691904 4.413992 7.931248 3.718129 1.803811 0.000000 7.385114 7.291369 2.165737 3.406411 5.618884 4.408880 1.094398 2.712648 2.595592 6.036116 7.915855 4.040404 6.906495 5.382689 9.078497 4.547771 1.787797 1.800369 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13236 0.85924 0.95370 0.90366 1.00536 1.14306 1.28619 0.18088 0.29674 0.43680 1.13248 0.85916 0.97750 0.85031 1.34461 1.08645 0.96098 0.42823 0.18324 0.32495 1.15944 0.83076 0.82164 0.85793 1.00553 0.99693 0.99128 0.18848 0.21615 0.20124 1.17425 0.81398 0.75412 0.30552 0.78398 0.94275 0.89288 -0.26661 -0.23857 0.24044 1.17415 0.81373 0.75338 0.39756 0.94369 0.93097 0.82400 0.01756 -0.16228 0.24399 1.17429 0.81388 0.75064 0.56909 0.92558 0.96862 0.75791 0.09416 0.20796 0.20422 1.17433 0.81414 0.74209 0.71715 0.89875 0.95692 0.80585 0.16002 0.17683 0.10952 1.17433 0.81414 0.74211 0.71737 0.92694 0.96286 0.77148 0.17491 0.18124 0.09016 1.17433 0.81416 0.74116 0.72613 0.98091 0.68695 0.99338 0.22297 0.04383 0.20803 1.17435 0.81371 0.78087 0.28232 0.81617 0.97731 0.79051 -0.03285 -0.00318 0.15881 1.17433 0.81392 0.74891 0.57377 0.90672 0.72158 0.97438 0.03833 0.02727 0.19409 1.17434 0.81405 0.75503 0.51788 0.94833 0.91727 0.76767 0.21372 0.00360 0.23079 1.17446 0.81365 0.79344 0.25889 0.93479 0.89945 0.71187 0.09077 0.08616 0.15538 1.17429 0.81404 0.75082 0.56178 0.90966 0.97043 0.77266 0.03650 0.17034 0.21219 1.17417 0.81434 0.72890 0.68478 0.90177 0.96008 0.87998 0.16747 0.22810 0.13424 0.51442 0.17843 0.51141 0.21714 0.50823 0.20768 0.51091 0.22869 0.51091 0.22849 0.50828 0.20795 0.51133 0.21691 0.50946 0.20879 0.51025 0.22028 0.50938 0.20840 0.51079 0.19374 0.51628 0.22970 0.51029 0.19929 0.50611 0.23355 0.50949 0.22789 0.51017 0.26185 11.4104 0.8747 -0.4776 11.4538 -25.4510 -82.8362 -81.0466 -7.2534 -0.7736 0.3776 37.6602 -19.7249 -17.9353 -7.2534 -0.7736 0.3776 93.2822 28.7302 4.1688 40.6487 -10.2314 -4.8078 3.8928 -3.4055 -0.6699 -0.6121 -2631.5050 -784.2619 -275.4252 -47.1452 -11.2048 -43.7053 3.0191 -22.2688 -1.5614 -723.0475 -571.5077 -189.0286 3.6254 -0.1825 3.4993 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 0 190.13389999999993 AuxInfo=1/0/N:15,7,8,9,12,14,6,11,4,5,10,13,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.4,14.1/rA:31OO1N4C3C3C3CCCC3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s3;s3;s3;s1s5;s1;s4;s2s5s11;s10s12;s11;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.655896 0.000000 5.700221 5.678739 0.000000 4.170370 4.551304 1.529920 0.000000 2.344880 2.466555 3.826314 2.403891 0.000000 3.663093 3.176779 2.557973 1.406434 1.407282 0.000000 6.381634 6.655714 1.537134 2.509470 4.734652 3.605307 0.000000 6.380681 6.644686 1.537160 2.508566 4.732185 3.599863 2.513388 0.000000 6.448851 5.494011 1.529470 2.541272 4.253102 2.845868 2.474478 2.474881 0.000000 1.379511 3.564756 4.325950 2.797267 1.416220 2.465194 5.037217 5.037453 5.145265 0.000000 1.523837 2.501433 6.225487 4.749868 2.418348 3.807965 7.034273 7.033753 6.639017 2.342420 0.000000 3.711712 5.235099 2.531813 1.427680 2.792549 2.468743 3.038264 3.042760 3.856865 2.408432 4.713319 0.000000 2.437850 1.254462 5.174044 3.840037 1.482508 2.624070 6.095833 6.091524 5.330416 2.343993 1.550840 4.252022 0.000000 2.476273 4.863085 3.842723 2.470241 2.465854 2.886741 4.349574 4.352856 5.011434 1.414473 3.718933 1.405720 3.694718 0.000000 2.498168 3.162285 7.271415 5.825142 3.561161 4.877113 8.245879 7.872083 7.637876 3.455451 1.529039 5.763206 2.587592 4.729808 0.000000 4.495798 2.989025 2.845474 2.216611 2.151025 1.093116 3.940002 3.930999 2.512157 3.437163 4.320738 3.485117 2.889638 3.978581 5.302499 0.000000 6.242496 7.111450 2.168087 2.749947 4.949906 4.032291 1.098336 2.744869 3.437086 4.938408 7.110342 2.720120 6.382090 3.989655 8.313141 4.601492 0.000000 6.214706 6.287196 2.155278 2.718523 4.549156 3.504121 1.099788 3.461194 2.716314 4.943177 6.749048 3.334240 5.790657 4.450322 8.071797 3.758512 1.796394 0.000000 7.455426 7.512293 2.160587 3.459981 5.721358 4.496563 1.101193 2.736508 2.661878 6.099622 8.066028 4.052571 7.050147 5.404078 9.247418 4.658913 1.799367 1.808449 0.000000 7.454634 7.505301 2.160707 3.459407 5.720524 4.493858 2.733624 1.101149 2.665419 6.099739 8.066665 4.054172 7.048300 5.405302 8.919531 4.654173 3.081632 3.735675 2.493857 0.000000 6.217920 6.268873 2.155231 2.720031 4.548027 3.496546 3.461172 1.099827 2.713612 4.948319 6.752006 3.346205 5.785676 4.461281 7.412246 3.742529 3.745388 4.285143 3.736096 1.808387 0.000000 6.235718 7.095957 2.167736 2.745361 4.942277 4.023067 2.747803 1.098286 3.437298 4.933095 7.103965 2.720859 6.372506 3.988171 7.935335 4.590095 2.520939 3.745738 3.090958 1.799760 1.796228 0.000000 6.340093 5.079944 2.162776 2.789560 4.099209 2.763917 3.440627 2.703669 1.099338 5.108769 6.392494 4.138187 5.029399 5.150782 7.213382 2.252274 4.291256 3.724566 3.672975 3.003497 2.476575 3.723734 0.000000 7.505980 6.553757 2.142645 3.473751 5.344032 3.937317 2.669228 2.665786 1.100322 6.179817 7.736867 4.661729 6.428632 5.918997 8.725261 3.590017 3.662310 3.054187 2.382243 2.381746 3.044286 3.661636 1.796432 0.000000 6.346024 5.098056 2.162227 2.793055 4.107424 2.775199 2.698601 3.440503 1.099353 5.113404 6.399330 4.137579 5.040230 5.151795 7.513961 2.271589 3.721276 2.474723 2.991948 3.673426 3.724323 4.290602 1.806878 1.796632 0.000000 2.105041 2.906683 6.843366 5.388058 3.115173 4.450358 7.479525 7.794050 7.230076 3.011344 1.105204 5.330213 2.195589 4.310810 2.190860 4.910954 7.550177 7.051760 8.525689 8.801905 7.614082 7.857030 7.089036 8.321367 6.847685 0.000000 4.607878 6.327367 2.737205 2.203289 3.887704 3.462879 2.892557 2.902250 4.236829 3.394289 5.731750 1.095191 5.344067 2.144410 6.743716 4.404193 2.231917 3.415212 3.788586 3.792627 3.434294 2.241772 4.646421 4.838218 4.642135 6.321045 0.000000 2.777875 5.755150 4.715039 3.465961 3.460793 3.979270 5.051338 5.056306 5.992228 2.191547 4.232850 2.183410 4.533577 1.092530 5.115839 5.070994 4.488291 5.197168 6.079726 6.081658 5.211377 4.489158 6.166867 6.839693 6.166350 4.739297 2.480414 0.000000 3.450073 2.955788 7.817923 6.438810 4.099448 5.326603 8.831805 8.487431 7.987810 4.295575 2.153153 6.569213 2.835486 5.642931 1.104138 5.546915 9.010817 8.592319 9.797521 9.492489 7.982000 8.666552 7.497421 9.071579 7.784964 2.540913 7.596462 6.122971 0.000000 2.761453 4.186513 8.064862 6.574236 4.384503 5.751271 8.954171 8.628573 8.556293 3.976105 2.176016 6.309798 3.535811 5.121274 1.101643 6.276265 8.913229 8.780256 9.989820 9.702105 8.210140 8.578955 8.185333 9.642359 8.439067 2.507999 7.216381 5.288695 1.793286 0.000000 2.760752 3.436483 6.968669 5.581608 3.544605 4.722021 8.075613 7.375699 7.356427 3.449817 2.187379 5.523872 2.847757 4.586421 1.102805 5.161048 8.135718 8.043783 9.034721 8.421054 6.805907 7.433324 6.832451 8.412024 7.385428 3.111156 6.463182 4.989339 1.791040 1.793617 0.000000 1.3231064 0.3372610 0.2918781 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6905 LenP2D= 23186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.21D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -670.657332024975 -670.160379500405 0.496952524569 -670.627557924730 -0.467178424325 -670.839821072213 -0.212263147483 -670.897850162252 -0.058029090039 -670.926867612330 -0.029017450079 -670.930821128902 -0.003953516572 -670.931294465985 -0.000473337084 -670.931343186146 -0.000048720160 -670.931348393371 -0.000005207226 -670.931446676174 -0.000098282803 -670.931446382403 0.000000293771 -670.931446944091 -0.000000561688 -670.931446965206 -0.000000021115 -670.931446997845 -0.000000032639 -670.931446999162 -0.000000001317 -670.931446999255 -0.000000000093 -670.931446999302 -0.000000000047 -670.931446999284 0.000000000018 -670.931446999 19 6.686491201350e+02 -3.574536705710e+03 1.220990910696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.48918706e+00 3.44126463e-01 -1.87904713e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007246077 0.022541843 0.002581248 -0.015929643 -0.065486612 -0.000139240 0.056845700 -0.017204083 -0.002754698 -0.019661865 -0.005101216 0.001166701 0.000318121 -0.000626080 0.000041092 0.006194021 -0.003945348 -0.000585143 -0.005348309 -0.000925308 -0.006110736 -0.004837815 -0.000449363 0.006797251 -0.005751622 0.011682686 0.000162734 -0.000961829 0.021829467 -0.000631060 -0.024392390 -0.014867369 -0.001974651 -0.000932306 0.009018136 -0.000372320 0.003936748 0.016338876 0.003836195 0.014799746 0.021712894 -0.001214240 -0.007297528 0.003528974 -0.005946578 0.000755333 -0.007233942 -0.000037684 -0.001155984 0.003643394 0.001549208 -0.001571568 0.000322231 0.003293489 0.003649687 -0.001201494 0.000079507 0.003659811 -0.001210634 -0.000398620 -0.001934027 0.000126293 -0.003154504 -0.001289092 0.003505385 -0.001551610 -0.002815874 -0.002889252 -0.000866837 0.002981097 0.001438866 -0.000202867 -0.002633158 -0.002821155 0.001283740 -0.004515447 0.001237427 0.005791671 0.004097820 0.003998662 -0.000105954 -0.001014845 0.005870016 -0.000001283 -0.001676496 -0.004996072 0.002170661 -0.004328462 0.002891389 0.001779500 0.003564097 -0.000728610 -0.004484973 0.065486612 0.011499145 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -670.949024177290 -670.949038707158 -0.000014529867 -670.949037628492 0.000001078666 -670.949038871446 -0.000001242954 -670.949038896545 -0.000000025099 -670.949038903001 -0.000000006456 -670.949038903799 -0.000000000798 -670.949038903858 -0.000000000059 -670.949038903830 0.000000000028 -670.949038904 9 6.676664781909e+02 -3.539433581436e+03 1.204138848769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 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 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 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29 H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13244 0.85919 0.95790 0.91483 0.99458 1.12907 1.27479 0.19005 0.32605 0.44397 1.13257 0.85908 0.98285 0.86539 1.33369 1.06161 0.95988 0.42850 0.20119 0.33697 1.15946 0.83078 0.82328 0.84423 0.99341 0.99794 0.99243 0.22496 0.19169 0.18662 1.17436 0.81400 0.75137 0.36077 0.75004 0.92699 0.89035 -0.23870 -0.22728 0.24575 1.17425 0.81382 0.74783 0.46385 0.91939 0.90761 0.81863 0.00547 -0.17581 0.25370 1.17433 0.81392 0.74991 0.59182 0.91266 0.96213 0.75290 0.08828 0.19411 0.21057 1.17432 0.81418 0.74004 0.71660 0.90925 0.95081 0.80408 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23 24 25 26 27 28 29 30 31 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.222874 -0.161736 -0.244792 0.552366 0.071252 -0.450634 -0.557144 -0.557217 -0.596281 0.241825 -0.155816 -0.303596 0.077619 -0.369119 -0.654617 0.296984 0.271270 0.282599 0.261940 0.261956 0.282080 0.271828 0.279686 0.269830 0.280267 0.290869 0.245459 0.287227 0.257323 0.259746 0.231701 1.00000 4.40273313e+00 3.80785586e-01 -2.27554840e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.1906 0.9679 -0.5784 11.2473 -23.6342 -83.1334 -81.6781 -7.2804 -0.4353 0.5437 39.1810 -20.3181 -18.8629 -7.2804 -0.4353 0.5437 88.9005 32.9963 3.2427 42.6221 -7.3464 -5.9681 4.3873 -2.2850 -1.3529 -1.1674 -2692.9114 -815.6133 -279.8614 -60.1568 -8.8917 -56.1597 7.1768 -21.9175 1.0787 -759.8014 -592.9299 -195.7542 6.1738 1.3769 1.2539 0 -670.9490389 5.304E-9 6.573E-5 29.13011,-15.1060266,-14.0240835,-5.4128355,-0.3236042,0.4042472 C01 [X(C12H16N1O2)] 4.2240005 0.4534143 -0.1909766 @ 0.000022080 0.000132177 0.000016511 -0.000053588 -0.000259458 0.000034039 -0.000152596 0.000064359 0.000019666 0.000312876 -0.000146087 -0.000011437 0.000093019 -0.000016405 0.000033886 -0.000073123 0.000050997 0.000003963 0.000053448 0.000014028 0.000029486 0.000040295 0.000015212 -0.000049342 0.000037599 -0.000020012 -0.000018559 0.000057937 0.000075078 -0.000021454 -0.000166750 -0.000156870 -0.000040372 -0.000160595 0.000009717 0.000023155 -0.000006119 0.000122171 -0.000066474 0.000069335 0.000057845 -0.000017249 -0.000031861 0.000031216 -0.000017951 0.000013010 -0.000019221 0.000028303 -0.000003624 -0.000009299 0.000009592 -0.000018966 0.000019319 0.000001803 0.000005935 -0.000015856 -0.000011006 0.000007643 -0.000000256 0.000008470 -0.000010137 -0.000000838 0.000000277 -0.000022079 -0.000003912 -0.000011767 0.000030845 0.000006425 0.000008505 0.000002035 0.000026346 0.000015218 -0.000069261 0.000003125 0.000001226 -0.000009024 0.000031636 0.000036050 0.000003442 0.000028210 -0.000012108 0.000004505 0.000010908 -0.000008669 0.000003446 -0.000041551 0.000010449 0.000001041 -0.000003378 0.000016827 0.000019231 -0.000005626 -0.000011037 190.13389999999993 AuxInfo=1/0/N:15,7,8,9,12,14,6,11,4,5,10,13,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.4,14.1/rA:31OO1N4C3C3C3CCCC3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s3;s3;s3;s1s5;s1;s4;s2s5s11;s10s12;s11;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000035831 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 1 1 AuxInfo=1/0/N:15,7,8,9,12,14,6,11,4,5,10,13,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.4,14.1/rA:31OO1N4C3C3C3CCCC3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s3;s3;s3;s1s5;s1;s4;s2s5s11;s10s12;s11;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22855.inp" -scrdir="/scratch/" chk=000035831-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 000035831 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000321 0.000067 0.006770 0.002386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.170103e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 996.6792144834 182 424 182 55 55 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 31 31 31 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 0 190.13389999999993 AuxInfo=1/0/N:15,7,8,9,12,14,6,11,4,5,10,13,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.4,14.1/rA:31OO1N4C3C3C3CCCC3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s3;s3;s3;s1s5;s1;s4;s2s5s11;s10s12;s11;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.655896 0.000000 5.700221 5.678740 0.000000 4.170370 4.551303 1.529920 0.000000 2.344881 2.466556 3.826313 2.403890 0.000000 3.663093 3.176780 2.557972 1.406433 1.407282 0.000000 6.381634 6.655714 1.537134 2.509470 4.734651 3.605307 0.000000 6.380681 6.644687 1.537160 2.508567 4.732185 3.599863 2.513388 0.000000 6.448851 5.494012 1.529470 2.541272 4.253102 2.845868 2.474479 2.474882 0.000000 1.379511 3.564756 4.325950 2.797266 1.416220 2.465194 5.037217 5.037453 5.145265 0.000000 1.523836 2.501433 6.225487 4.749867 2.418349 3.807966 7.034273 7.033753 6.639017 2.342420 0.000000 3.711712 5.235100 2.531813 1.427680 2.792549 2.468743 3.038264 3.042761 3.856865 2.408433 4.713319 0.000000 2.437850 1.254462 5.174044 3.840036 1.482508 2.624070 6.095832 6.091524 5.330416 2.343993 1.550840 4.252022 0.000000 2.476272 4.863085 3.842723 2.470241 2.465854 2.886740 4.349574 4.352856 5.011434 1.414472 3.718932 1.405720 3.694718 0.000000 2.498168 3.162285 7.271415 5.825142 3.561162 4.877113 8.245879 7.872084 7.637876 3.455451 1.529039 5.763206 2.587592 4.729808 0.000000 4.495798 2.989026 2.845473 2.216610 2.151025 1.093116 3.940001 3.930998 2.512156 3.437163 4.320739 3.485117 2.889638 3.978581 5.302500 0.000000 6.242495 7.111450 2.168087 2.749948 4.949905 4.032290 1.098335 2.744869 3.437086 4.938408 7.110342 2.720119 6.382089 3.989654 8.313141 4.601491 0.000000 6.214706 6.287196 2.155279 2.718523 4.549156 3.504120 1.099787 3.461193 2.716314 4.943177 6.749049 3.334240 5.790657 4.450322 8.071798 3.758512 1.796394 0.000000 7.455426 7.512294 2.160588 3.459982 5.721358 4.496563 1.101194 2.736508 2.661879 6.099622 8.066029 4.052572 7.050147 5.404078 9.247418 4.658913 1.799367 1.808449 0.000000 7.454634 7.505302 2.160707 3.459408 5.720523 4.493857 2.733624 1.101149 2.665418 6.099739 8.066665 4.054173 7.048299 5.405302 8.919531 4.654173 3.081632 3.735674 2.493856 0.000000 6.217920 6.268873 2.155231 2.720031 4.548026 3.496545 3.461172 1.099827 2.713611 4.948318 6.752006 3.346205 5.785675 4.461281 7.412245 3.742528 3.745388 4.285142 3.736096 1.808387 0.000000 6.235718 7.095958 2.167737 2.745362 4.942277 4.023067 2.747803 1.098286 3.437298 4.933095 7.103966 2.720859 6.372506 3.988171 7.935335 4.590094 2.520940 3.745739 3.090958 1.799760 1.796228 0.000000 6.340093 5.079944 2.162776 2.789560 4.099209 2.763917 3.440627 2.703670 1.099337 5.108769 6.392495 4.138187 5.029399 5.150782 7.213382 2.252274 4.291255 3.724565 3.672974 3.003497 2.476575 3.723734 0.000000 7.505980 6.553757 2.142645 3.473751 5.344031 3.937316 2.669228 2.665787 1.100322 6.179816 7.736866 4.661729 6.428632 5.918997 8.725261 3.590016 3.662310 3.054186 2.382243 2.381746 3.044286 3.661637 1.796431 0.000000 6.346024 5.098056 2.162227 2.793055 4.107423 2.775199 2.698601 3.440503 1.099353 5.113404 6.399331 4.137579 5.040230 5.151795 7.513961 2.271589 3.721276 2.474723 2.991948 3.673425 3.724322 4.290602 1.806878 1.796631 0.000000 2.105041 2.906682 6.843366 5.388058 3.115173 4.450358 7.479525 7.794050 7.230076 3.011344 1.105203 5.330214 2.195589 4.310810 2.190860 4.910954 7.550177 7.051761 8.525690 8.801905 7.614082 7.857031 7.089035 8.321366 6.847684 0.000000 4.607878 6.327367 2.737205 2.203289 3.887703 3.462879 2.892557 2.902250 4.236829 3.394289 5.731750 1.095190 5.344066 2.144410 6.743716 4.404192 2.231918 3.415212 3.788587 3.792627 3.434294 2.241772 4.646421 4.838219 4.642135 6.321045 0.000000 2.777875 5.755151 4.715039 3.465961 3.460794 3.979270 5.051338 5.056307 5.992228 2.191547 4.232850 2.183410 4.533577 1.092530 5.115839 5.070993 4.488291 5.197168 6.079727 6.081658 5.211377 4.489159 6.166867 6.839693 6.166350 4.739297 2.480414 0.000000 3.450073 2.955787 7.817923 6.438809 4.099448 5.326603 8.831804 8.487431 7.987809 4.295574 2.153153 6.569213 2.835486 5.642930 1.104138 5.546915 9.010816 8.592318 9.797521 9.492488 7.981999 8.666552 7.497421 9.071578 7.784963 2.540912 7.596462 6.122971 0.000000 2.761453 4.186513 8.064862 6.574236 4.384504 5.751272 8.954170 8.628573 8.556293 3.976105 2.176016 6.309798 3.535811 5.121274 1.101643 6.276265 8.913229 8.780256 9.989821 9.702105 8.210139 8.578956 8.185333 9.642359 8.439067 2.507999 7.216380 5.288695 1.793286 0.000000 2.760752 3.436483 6.968669 5.581608 3.544605 4.722022 8.075612 7.375700 7.356427 3.449817 2.187380 5.523873 2.847757 4.586421 1.102805 5.161049 8.135718 8.043783 9.034721 8.421054 6.805906 7.433324 6.832452 8.412024 7.385428 3.111156 6.463182 4.989339 1.791040 1.793617 0.000000 C12H16NO2(1+) 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 0 190.13389999999993 AuxInfo=1/0/N:15,7,8,9,12,14,6,11,4,5,10,13,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.4,14.1/rA:31OO1N4C3C3C3CCCC3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;s4s5;s3;s3;s3;s1s5;s1;s4;s2s5s11;s10s12;s11;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3231063 0.3372610 0.2918781 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= 7503 NPrTT= 38038 LenC2= 6905 LenP2D= 23186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.21D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -670.676930441855 -670.570903677046 0.106026764809 -670.846078829124 -0.275175152078 -670.869315102270 -0.023236273147 -670.934561359472 -0.065246257202 -670.947412866673 -0.012851507201 -670.948752366747 -0.001339500074 -670.948950048680 -0.000197681933 -670.948963354541 -0.000013305861 -670.949036046213 -0.000072691671 -670.949035782006 0.000000264207 -670.949036320934 -0.000000538929 -670.949036359951 -0.000000039017 -670.949036373651 -0.000000013699 -670.949036374161 -0.000000000510 -670.949036374312 -0.000000000151 -670.949036374286 0.000000000026 -670.949036374306 -0.000000000020 -670.949036374 18 6.676665013603e+02 -3.539433619998e+03 1.204138867780e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742825. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.28D-15 1.04D-09 XBig12= 3.47D+02 1.34D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.28D-15 1.04D-09 XBig12= 1.49D+02 2.48D+00. 93 vectors produced by pass 2 Test12= 7.28D-15 1.04D-09 XBig12= 6.73D-01 8.56D-02. 93 vectors produced by pass 3 Test12= 7.28D-15 1.04D-09 XBig12= 2.31D-04 1.76D-03. 54 vectors produced by pass 4 Test12= 7.28D-15 1.04D-09 XBig12= 2.54D-08 1.56D-05. 6 vectors produced by pass 5 Test12= 7.28D-15 1.04D-09 XBig12= 1.62D-12 9.69D-08. 2 vectors produced by pass 6 Test12= 7.28D-15 1.04D-09 XBig12= 6.92D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 434 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.523 -6.591 138.476 1.726 -0.611 85.204 327.773 -17.835 316.743 10.458 -1.424 132.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1699.400S Fri May 5 10:46:26 2017 -18.93182 -18.87894 -14.29940 -10.11605 -10.11365 -10.11294 -10.10799 -10.10672 -10.10669 -10.08494 -10.07776 -10.07634 -10.06091 -10.05783 -9.99894 -1.11884 -1.09511 -1.07239 -0.93848 -0.85987 -0.84615 -0.84081 -0.84058 -0.81979 -0.76801 -0.74552 -0.69718 -0.68280 -0.66455 -0.63017 -0.62679 -0.62268 -0.58871 -0.58272 -0.55556 -0.55382 -0.55040 -0.54077 -0.53832 -0.52156 -0.52095 -0.51997 -0.51051 -0.50551 -0.49870 -0.47706 -0.46859 -0.46366 -0.44861 -0.43851 -0.43170 -0.42318 -0.38516 -0.34270 -0.32444 -0.22956 -0.18890 -0.14544 -0.14025 -0.09931 -0.08941 -0.08642 -0.08508 -0.07348 -0.04587 -0.04038 -0.03106 -0.02098 -0.01737 -0.01202 -0.00967 -0.00257 0.00918 0.01503 0.02698 0.03093 0.03346 0.04744 0.05875 0.05917 0.06222 0.07039 0.08003 0.08384 0.08875 0.10081 0.10597 0.12453 0.12763 0.13196 0.13475 0.14502 0.14741 0.15990 0.16371 0.16871 0.17572 0.18968 0.19408 0.19965 0.20386 0.21093 0.22005 0.22090 0.23024 0.24898 0.25569 0.26771 0.26876 0.28048 0.30290 0.31044 0.31937 0.32369 0.33072 0.35274 0.35952 0.37066 0.39798 0.42500 0.43163 0.44832 0.46378 0.47192 0.49942 0.51262 0.54143 0.54768 0.58297 0.61728 0.67309 0.69594 0.69768 0.70391 0.70937 0.73420 0.74602 0.75897 0.77592 0.78705 0.81709 0.84313 0.86421 0.87945 0.88525 0.91140 0.92093 0.92728 0.93657 0.95643 0.97350 0.99116 0.99885 1.00310 1.01418 1.03106 1.03826 1.05816 1.07152 1.09181 1.13243 1.18656 1.22148 1.31362 1.44352 1.58617 1.67818 22.15250 22.35641 22.37686 22.39832 22.40014 22.41474 22.43086 22.46087 22.51398 22.52745 22.57548 22.64174 31.32471 41.42344 41.43736 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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.222872 -0.161736 -0.244797 0.552405 0.071257 -0.450648 -0.557155 -0.557203 -0.596295 0.241825 -0.155820 -0.303609 0.077622 -0.369121 -0.654613 0.296981 0.271272 0.282600 0.261944 0.261952 0.282076 0.271826 0.279688 0.269831 0.280270 0.290868 0.245460 0.287226 0.257321 0.259746 0.231699 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.222872 -0.161736 -0.244797 0.552405 0.071257 -0.153667 0.258661 0.258652 0.233494 0.241825 0.135047 -0.058149 0.077622 -0.081895 0.094153 1.00000 4.22103516e+00 -4.69709190e-01 2.15529561e-01 1.96523228e+02 -6.59115694e+00 1.38475829e+02 1.72555311e+00 -6.10942375e-01 8.52041090e+01 -11.4657 -2.8347 -0.0010 -0.0010 -0.0008 2.6659 39.9225 57.6198 107.5096 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 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 39.7090 57.6089 107.5044 146.8370 150.4979 171.8496 207.3082 221.1325 245.9985 252.5058 259.0612 306.2535 335.3892 351.1410 372.6188 384.8111 429.1715 449.6942 459.3213 510.2847 529.4694 554.0121 576.8571 616.2532 659.6048 694.4056 735.8698 773.1799 795.2059 827.4511 831.4894 860.0174 905.0148 923.3170 932.3167 958.6911 963.1185 1030.8154 1042.8927 1062.8086 1077.9503 1099.3608 1102.8379 1118.4383 1137.0478 1186.5735 1203.6255 1213.2848 1220.6155 1248.1958 1265.9267 1279.7413 1297.6371 1392.4494 1403.1435 1418.3334 1420.7074 1444.9652 1450.9553 1453.5343 1459.9212 1462.3377 1465.7026 1472.0934 1474.8571 1479.3006 1487.1890 1501.0625 1596.2562 1620.3236 1647.6503 3007.0545 3029.4134 3030.6669 3034.5934 3041.7722 3108.8144 3121.5823 3143.8809 3145.0399 3147.3326 3151.3363 3156.2502 3161.7274 3164.6381 3172.6437 3188.5707 3.1804 3.5688 3.7092 4.0029 4.4007 1.1760 1.0586 3.0050 1.2452 2.9897 2.8569 4.0188 1.1630 2.4539 3.1266 3.2763 2.9797 3.5199 3.2267 3.4803 4.5042 4.9745 3.8947 5.4359 5.9971 5.6151 5.1739 3.4295 3.9114 1.5525 3.6049 4.9755 2.0889 1.7098 2.7792 2.8953 1.3702 2.0454 1.1915 1.7513 2.2737 1.4133 1.3037 2.1900 1.8691 2.4764 1.5314 1.8603 1.8266 1.8862 1.5649 1.5130 1.8711 1.1937 6.0791 1.1594 1.1362 3.5863 1.0544 1.2238 1.0582 1.0445 1.6497 1.3751 1.0558 1.0696 1.0463 1.0564 8.5158 7.7644 11.9497 1.0355 1.0320 1.0320 1.0330 1.0851 1.1000 1.1019 1.1046 1.1040 1.0937 1.1052 1.1054 1.1058 1.1040 1.0926 1.0964 0.0030 0.0070 0.0253 0.0509 0.0587 0.0205 0.0268 0.0866 0.0444 0.1123 0.1130 0.2221 0.0771 0.1783 0.2558 0.2858 0.3234 0.4194 0.4011 0.5339 0.7440 0.8996 0.7636 1.2163 1.5373 1.5953 1.6507 1.2079 1.4573 0.6263 1.4684 2.1682 1.0081 0.8588 1.4233 1.5678 0.7488 1.2805 0.7635 1.1655 1.5566 1.0064 0.9342 1.6140 1.4237 2.0543 1.3071 1.6135 1.6035 1.7314 1.4776 1.4599 1.8563 1.3636 7.0517 1.3741 1.3512 4.4117 1.3079 1.5234 1.3288 1.3160 2.0881 1.7557 1.3532 1.3791 1.3634 1.4025 12.7843 12.0106 19.1134 5.5166 5.5804 5.5848 5.6048 5.9154 6.2635 6.3261 6.4323 6.4341 6.3829 6.4669 6.4878 6.5132 6.5146 6.4795 6.5674 0.0076 6.0336 0.6034 0.1911 2.6365 0.4148 1.6566 3.8056 0.8752 0.5151 1.7694 2.4916 0.2419 1.6216 1.1767 4.4723 7.0390 4.2370 1.3401 3.0338 18.2461 0.8953 12.9098 3.6658 11.4790 3.1640 1.1884 1.9408 9.3441 35.5378 81.9818 2.0145 1.7209 30.4192 19.0122 15.5072 0.7287 52.3200 0.0397 4.8358 5.7669 16.1741 0.3647 13.6267 21.7687 24.7632 28.7580 0.0191 0.5038 18.8157 10.7508 12.1022 44.0303 21.1205 10.7022 17.9689 18.1551 11.6950 0.5675 5.7814 8.7006 1.7059 104.2508 85.7516 6.5520 51.2378 36.2417 75.1864 4.0167 167.2328 151.0087 4.9692 2.3999 3.9268 3.3580 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