Gaussian 09 GINC-KIMIK2065 CBGUSER 000288740 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1326999999999 0 1 AuxInfo=1/0/N:13,16,17,14,15,8,11,12,7,9,6,10,5,1,4,2,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,15.1/rA:32OOOO1NCC3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s7;s4s5s9;s2s7;s3s9;s8;s11;s12s14;s2;s3;s6;s8;s5;s13;s13;s13;s14;s15;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3168.inp" -scrdir="/scratch/" chk=000288740.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288740 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 16 16 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 15.9949146 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 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 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 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 11 12 13 13 13 14 14 15 16 16 16 17 17 17 8 26 11 16 12 17 10 6 10 20 7 8 18 9 11 13 19 10 12 14 15 21 22 23 15 24 25 27 28 29 30 31 32 1.4374 0.979 1.3848 1.4473 1.3617 1.4525 1.2142 1.492 1.4166 1.0145 1.5154 1.5545 1.1238 1.427 1.3859 1.5207 1.118 1.4933 1.3898 1.4189 1.4328 1.0971 1.1008 1.0946 1.378 1.0889 1.0915 1.0936 1.0936 1.0985 1.0952 1.0963 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 12 6 6 10 5 5 5 7 7 8 6 6 9 1 1 1 6 6 13 7 7 10 4 4 5 2 2 7 3 3 9 8 8 8 21 21 22 11 11 15 12 12 14 2 2 2 27 27 28 3 3 3 30 30 31 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 26 16 17 10 20 20 7 8 18 8 18 18 9 11 11 6 13 19 13 19 19 10 12 12 5 9 9 7 14 14 9 15 15 21 22 23 22 23 23 15 24 24 14 25 25 27 28 29 28 29 29 30 31 32 31 32 32 110.6942 117.38 119.9146 111.9155 118.8031 121.1732 102.391 113.5964 108.7631 112.8378 109.8993 109.1344 110.5789 128.2584 121.1541 110.6551 104.4036 108.3903 112.5877 109.038 111.6311 107.5462 119.0359 133.4168 122.1234 130.7772 107.0771 114.7649 125.5766 119.6442 130.2818 110.253 119.465 112.128 110.0234 111.9945 106.0149 108.3593 108.0651 119.7028 120.281 120.0162 120.9907 117.656 121.3533 110.5922 110.324 101.602 112.127 110.8621 110.8637 110.4365 110.1481 101.5858 110.5461 111.8966 111.9138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 16 16 11 11 11 17 17 12 12 12 10 10 10 20 20 20 6 6 20 20 5 5 8 8 18 18 5 5 5 7 7 7 18 18 18 6 6 11 11 6 6 9 9 1 1 1 6 6 6 19 19 19 7 7 12 12 7 7 10 10 2 2 7 7 3 3 9 9 11 11 24 24 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 12 12 12 12 14 14 14 14 8 8 8 11 11 16 16 16 12 12 17 17 17 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 6 13 19 7 14 27 28 29 9 15 30 31 32 7 8 18 7 8 18 4 9 4 9 9 11 9 11 9 11 1 13 19 1 13 19 1 13 19 10 12 10 12 2 14 2 14 21 22 23 21 22 23 21 22 23 4 5 4 5 3 15 3 15 15 24 15 24 14 25 14 25 12 25 12 25 57.0759 178.4497 -62.442 -172.6027 8.7892 59.0164 -65.6115 176.7588 2.0413 -178.1473 58.6825 -63.7065 177.5411 5.8334 -116.1455 122.1082 154.9175 32.9386 -88.8076 174.104 -7.4378 25.8526 -155.6892 -1.9214 177.0051 120.5734 -60.5001 -117.3741 61.5524 40.9539 -75.4533 160.0812 -75.0249 168.5679 44.1025 162.4933 46.086 -78.3794 -2.3314 177.9998 178.6536 -1.0151 2.9648 -178.3377 -178.2096 0.4879 -65.2634 52.4579 172.6668 54.8217 172.5431 -67.2481 177.8486 -64.4301 55.7788 -175.8095 5.9149 3.7918 -174.4838 -179.2948 0.9085 1.1401 -178.6567 178.6798 -1.3167 0.134 -179.8625 179.8582 -0.059 -0.3071 179.7757 -0.2267 179.6875 179.7698 -0.3161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 8075 LenP2D= 26813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.27D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00321 0.00406 0.00621 0.00701 0.00789 0.01065 0.01129 0.01375 0.01493 0.01640 0.01869 0.01939 0.02032 0.02064 0.02095 0.02196 0.02452 0.04076 0.04438 0.04754 0.04922 0.05458 0.05566 0.05751 0.06757 0.07626 0.09933 0.09955 0.10609 0.10772 0.13842 0.14497 0.15257 0.15703 0.15842 0.15973 0.15995 0.16003 0.16013 0.16017 0.16066 0.16129 0.16388 0.16628 0.17200 0.19739 0.20359 0.22117 0.23874 0.24582 0.24737 0.24810 0.25046 0.25960 0.26784 0.28070 0.30065 0.30719 0.31107 0.31290 0.31953 0.32958 0.33552 0.33849 0.34014 0.34124 0.34181 0.34339 0.34375 0.34404 0.34642 0.34781 0.35004 0.36357 0.37441 0.38753 0.39437 0.39800 0.40795 0.41778 0.44232 0.45404 0.47205 0.48386 0.50147 0.51548 0.53245 0.78902 0.91213 RFO step: Lambda=-5.28087912D-08. 1 2 3 0.00118171 0.00000138 0.00000000 0.00000121 0.00000012 0.00000012 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 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 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 2.77318 1.87494 2.66294 2.77108 2.63497 2.79992 2.39337 2.77376 2.63413 1.92564 2.87613 2.96414 2.09730 2.68735 2.66066 2.89444 2.09660 2.85230 2.69605 2.68112 2.68396 2.08761 2.08386 2.08869 2.66102 2.06706 2.06769 2.09192 2.09233 2.07821 2.09230 2.08215 2.07951 1.90321 2.04628 2.09894 2.00695 2.15034 2.10207 1.76344 1.98245 1.94689 1.97427 1.93567 1.86263 1.93323 2.21918 2.13054 1.95117 1.84916 1.92815 1.96959 1.84430 1.92289 1.87487 2.08963 2.31830 2.16797 2.27526 1.83991 2.03586 2.18305 2.06427 2.24142 1.98938 2.05154 1.93343 1.91538 1.93929 1.87227 1.90874 1.89308 2.09352 2.11304 2.07648 2.13614 2.04497 2.10197 1.94048 1.94246 1.83556 1.91427 1.91557 1.91407 1.91520 1.93559 1.82029 1.92276 1.91817 1.94945 0.94578 3.09800 -1.10280 -3.11289 0.03274 1.04968 -1.08996 3.12183 0.67031 -2.51704 0.99666 -1.13159 3.05066 0.10135 -2.01822 2.15906 3.01047 0.89090 -1.21500 3.02003 -0.11197 0.10393 -3.02808 -0.04867 3.11607 2.07664 -1.04181 -2.11452 1.05021 1.05232 -1.03013 -3.13249 -0.94480 -3.02725 1.15357 -3.07816 1.12258 -0.97979 -0.01234 -3.12782 3.10748 -0.00800 -0.04532 3.09252 3.12181 -0.02354 -0.96048 1.10367 -3.08591 1.18008 -3.03896 -0.94535 -3.04633 -0.98218 1.11143 -3.05881 0.07238 0.05187 -3.10013 3.12666 0.03221 0.01903 -3.07541 -3.11577 0.00724 0.02992 -3.13025 -3.12724 0.02934 -0.02607 3.13051 -0.00523 3.12089 -3.12864 -0.00252 0.00004 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00007 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00001 -0.00006 0.00003 0.00005 0.00004 -0.00001 -0.00003 -0.00007 -0.00001 -0.00001 0.00004 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00007 -0.00001 0.00004 0.00005 -0.00001 0.00000 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00006 0.00027 0.00007 0.00006 0.00010 -0.00001 0.00007 0.00001 -0.00003 0.00000 -0.00004 0.00000 -0.00004 0.00004 0.00012 0.00001 -0.00004 -0.00008 -0.00004 0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00023 -0.00023 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0.00000 0.00005 0.00005 0.00002 0.00003 -0.00001 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00005 0.00000 0.00003 0.00000 0.00014 -0.00003 -0.00009 0.00006 0.00001 -0.00005 -0.00003 0.00008 -0.00002 0.00002 0.00001 -0.00004 0.00002 -0.00007 -0.00003 0.00000 -0.00001 0.00000 0.00010 -0.00005 -0.00001 0.00006 -0.00006 -0.00001 0.00007 -0.00001 0.00001 -0.00001 0.00008 -0.00005 -0.00003 -0.00010 -0.00003 0.00011 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00007 0.00002 0.00000 0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00004 0.00003 -0.00001 0.00008 -0.00006 -0.00008 0.00023 0.00016 0.00026 -0.00031 -0.00045 0.00021 0.00018 0.00019 0.00021 0.00018 0.00105 0.00090 0.00099 -0.00019 -0.00027 -0.00023 -0.00046 -0.00054 -0.00050 0.00056 0.00018 0.00084 0.00046 0.00012 0.00001 0.00010 -0.00001 0.00017 0.00005 0.00047 0.00056 0.00044 0.00044 0.00053 0.00041 0.00041 0.00050 0.00037 -0.00003 -0.00015 0.00008 -0.00005 0.00019 0.00032 0.00006 0.00019 0.00048 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-0.00150 -0.00158 -0.00147 -0.00051 -0.00070 0.00044 0.00039 0.00041 -0.00042 -0.00064 0.00335 0.00304 0.00323 -0.00042 -0.00049 -0.00046 0.00039 0.00031 0.00035 0.00097 0.00059 0.00021 -0.00017 0.00007 -0.00017 0.00012 -0.00012 0.00010 -0.00014 0.00038 0.00043 0.00035 0.00033 0.00037 0.00030 0.00035 0.00039 0.00032 0.00027 -0.00011 0.00049 0.00011 0.00036 0.00053 0.00010 0.00027 0.00081 0.00062 0.00066 0.00082 0.00062 0.00067 0.00080 0.00060 0.00065 -0.00092 -0.00051 -0.00047 -0.00006 -0.00068 -0.00044 -0.00117 -0.00094 -0.00011 -0.00010 -0.00030 -0.00029 0.00060 0.00037 0.00042 0.00018 -0.00004 0.00020 -0.00005 0.00019 2.77323 1.87497 2.66289 2.77109 2.63495 2.79989 2.39344 2.77376 2.63408 1.92566 2.87615 2.96405 2.09729 2.68746 2.66058 2.89445 2.09660 2.85235 2.69605 2.68121 2.68406 2.08763 2.08389 2.08868 2.66093 2.06706 2.06769 2.09193 2.09233 2.07821 2.09228 2.08218 2.07952 1.90325 2.04634 2.09935 2.00699 2.15031 2.10222 1.76344 1.98247 1.94686 1.97432 1.93564 1.86261 1.93324 2.21911 2.13061 1.95122 1.84914 1.92812 1.96951 1.84427 1.92301 1.87482 2.08961 2.31839 2.16794 2.27524 1.83997 2.03588 2.18307 2.06423 2.24173 1.98911 2.05150 1.93315 1.91541 1.93942 1.87223 1.90894 1.89304 2.09353 2.11298 2.07652 2.13620 2.04483 2.10206 1.94047 1.94249 1.83552 1.91429 1.91556 1.91406 1.91515 1.93570 1.82022 1.92297 1.91811 1.94928 0.94428 3.09642 -1.10427 -3.11341 0.03204 1.05012 -1.08956 3.12224 0.66989 -2.51767 1.00001 -1.12854 3.05389 0.10093 -2.01872 2.15860 3.01086 0.89122 -1.21465 3.02100 -0.11138 0.10414 -3.02825 -0.04860 3.11590 2.07676 -1.04193 -2.11442 1.05008 1.05270 -1.02970 -3.13214 -0.94447 -3.02687 1.15387 -3.07781 1.12297 -0.97947 -0.01207 -3.12794 3.10797 -0.00789 -0.04496 3.09305 3.12191 -0.02327 -0.95967 1.10429 -3.08525 1.18089 -3.03834 -0.94469 -3.04553 -0.98157 1.11208 -3.05973 0.07187 0.05140 -3.10019 3.12598 0.03177 0.01786 -3.07635 -3.11589 0.00714 0.02962 -3.13054 -3.12664 0.02971 -0.02566 3.13069 -0.00528 3.12109 -3.12869 -0.00233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000011 0.007327 0.001182 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.555879e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 11 12 13 13 13 14 14 15 16 16 16 17 17 17 8 26 11 16 12 17 10 6 10 20 7 8 18 9 11 13 19 10 12 14 15 21 22 23 15 24 25 27 28 29 30 31 32 1.4675 0.9922 1.4092 1.4664 1.3944 1.4817 1.2665 1.4678 1.3939 1.019 1.522 1.5686 1.1098 1.4221 1.408 1.5317 1.1095 1.5094 1.4267 1.4188 1.4203 1.1047 1.1027 1.1053 1.4082 1.0938 1.0942 1.107 1.1072 1.0997 1.1072 1.1018 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 11 12 6 6 10 5 5 5 7 7 8 6 6 9 1 1 1 6 6 13 7 7 10 4 4 5 2 2 7 3 3 9 8 8 8 21 21 22 11 11 15 12 12 14 2 2 2 27 27 28 3 3 3 30 30 31 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 26 16 17 10 20 20 7 8 18 8 18 18 9 11 11 6 13 19 13 19 19 10 12 12 5 9 9 7 14 14 9 15 15 21 22 23 22 23 23 15 24 24 14 25 25 27 28 29 28 29 29 30 31 32 31 32 32 109.0459 117.2433 120.2605 114.9898 123.2053 120.4395 101.0375 113.5859 111.5483 113.1174 110.9056 106.7211 110.7658 127.1498 122.0709 111.7937 105.9492 110.475 112.8492 105.6709 110.1734 107.4223 119.727 132.8286 124.2154 130.3629 105.4189 116.646 125.0796 118.274 128.4241 113.9829 117.5446 110.7775 109.7429 111.1133 107.2729 109.3627 108.4656 119.95 121.0681 118.9735 122.392 117.1684 120.434 111.1812 111.2947 105.1696 109.6794 109.7538 109.668 109.7328 110.9012 104.2948 110.1658 109.9029 111.6952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 16 16 11 11 11 17 17 12 12 12 10 10 10 20 20 20 6 6 20 20 5 5 8 8 18 18 5 5 5 7 7 7 18 18 18 6 6 11 11 6 6 9 9 1 1 1 6 6 6 19 19 19 7 7 12 12 7 7 10 10 2 2 7 7 3 3 9 9 11 11 24 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 12 12 12 12 14 14 14 8 8 8 11 11 16 16 16 12 12 17 17 17 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 6 13 19 7 14 27 28 29 9 15 30 31 32 7 8 18 7 8 18 4 9 4 9 9 11 9 11 9 11 1 13 19 1 13 19 1 13 19 10 12 10 12 2 14 2 14 21 22 23 21 22 23 21 22 23 4 5 4 5 3 15 3 15 15 24 15 24 14 25 14 25 12 25 12 54.1894 177.5022 -63.1859 -178.3557 1.8759 60.1424 -62.4499 178.8679 38.4059 -144.2155 57.1045 -64.8351 174.7899 5.8069 -115.6356 123.7049 172.4874 51.045 -69.6146 173.0352 -6.4154 5.9546 -173.496 -2.7883 178.5378 118.9828 -59.6911 -121.1533 60.1728 60.2935 -59.022 -179.4787 -54.1328 -173.4484 66.095 -176.3656 64.3189 -56.1378 -0.707 -179.2111 178.0457 -0.4584 -2.5967 177.1881 178.8666 -1.3486 -55.0315 63.2356 -176.8097 67.6134 -174.1195 -54.1648 -174.5417 -56.2745 63.6801 -175.2567 4.1471 2.972 -177.6243 179.1442 1.8455 1.0905 -176.2082 -178.5207 0.4149 1.7144 -179.3501 -179.1778 1.6813 -1.4938 179.3652 -0.2999 178.8137 -179.2577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1326999999999 AuxInfo=1/0/N:13,16,17,14,15,8,11,12,7,9,6,10,5,1,4,2,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,15.1/rA:32OOOO1NCC3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s7;s4s5s9;s2s7;s3s9;s8;s11;s12s14;s2;s3;s6;s8;s5;s13;s13;s13;s14;s15;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.057609 0.000000 5.832859 5.548302 0.000000 4.266534 5.869555 3.414277 0.000000 2.823115 4.307555 4.599280 2.304463 0.000000 2.461517 2.905863 4.915374 3.558851 1.492031 0.000000 3.132076 2.333747 3.742373 3.545667 2.343724 1.515426 0.000000 1.437402 3.087220 5.968733 4.553061 2.549427 1.554526 2.557680 0.000000 3.691107 3.668140 2.496497 2.464297 2.340794 2.419324 1.427014 3.556777 0.000000 3.467270 4.668022 3.296860 1.214219 1.416648 2.410574 2.356098 3.520277 1.493305 0.000000 3.928854 1.384779 4.164568 4.826136 3.705669 2.611210 1.385947 3.250185 2.450220 3.679750 0.000000 4.809777 4.198612 1.361652 3.243388 3.712085 3.724765 2.427527 4.767833 1.389750 2.648416 2.818776 0.000000 2.337993 4.214947 7.302422 5.378962 3.218935 2.558353 3.898921 1.520725 4.843160 4.488892 4.610634 6.142735 0.000000 5.010881 2.493424 3.588382 5.274665 4.713414 3.876563 2.424758 4.566620 2.826049 4.292661 1.418898 2.446382 5.986311 0.000000 5.368676 3.721447 2.292953 4.638792 4.709265 4.291633 2.787201 5.171884 2.437859 3.895897 2.418609 1.432775 6.620381 1.377967 0.000000 5.363389 1.447254 6.381134 7.194581 5.736720 4.343912 3.655791 4.438198 4.866084 6.011594 2.419816 5.103281 5.457832 2.884887 4.259983 0.000000 6.051237 6.518077 1.452527 2.690331 4.510174 5.245705 4.410011 6.330357 2.991477 3.100922 5.172040 2.436526 7.505101 4.864959 3.666290 7.520082 0.000000 3.400624 2.971040 5.573772 4.262867 2.137193 1.123751 2.172233 2.196493 3.155480 3.165618 2.966721 4.375855 2.704763 4.269751 4.819222 4.289610 5.924140 0.000000 2.080877 2.351087 6.212457 5.366689 3.469306 2.190961 2.689727 1.118003 3.915738 4.257105 2.868762 4.928120 2.194540 4.167987 5.017128 3.548894 6.801351 2.650470 0.000000 2.789449 5.060963 5.413041 2.626625 1.014488 2.171152 3.268348 2.733126 3.273415 2.126950 4.599543 4.622329 2.986867 5.659364 5.662726 6.505491 5.144751 2.714649 3.805549 0.000000 2.652925 5.027521 7.355574 4.971010 2.926336 2.796129 4.259780 2.184712 4.947556 4.265500 5.211135 6.314576 1.097055 6.547754 7.001808 6.348947 7.346277 2.947048 3.118943 2.387950 0.000000 2.517755 4.802837 8.041670 6.147189 4.134466 3.506746 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2.521575 2.310844 2.423534 1.422086 3.562083 0.000000 3.577523 4.737768 3.319439 1.266517 1.393922 2.413752 2.363449 3.526998 1.509373 0.000000 3.639527 1.409167 4.263094 4.909723 3.688789 2.624303 1.407960 3.261160 2.476072 3.715456 0.000000 4.636878 4.283529 1.394368 3.300891 3.719101 3.769685 2.463713 4.798831 1.426690 2.690996 2.877501 0.000000 2.394759 4.502638 7.205363 5.173615 3.068087 2.583061 3.936970 1.531672 4.763771 4.308397 4.731787 6.104156 0.000000 4.632089 2.509337 3.685316 5.338603 4.683988 3.880178 2.426477 4.549044 2.835603 4.315767 1.418788 2.478494 6.053444 0.000000 5.036168 3.771781 2.360383 4.676625 4.677154 4.299904 2.789049 5.158351 2.434493 3.906727 2.447592 1.420289 6.612797 1.408152 0.000000 5.056658 1.466390 6.504224 7.323632 5.785888 4.426311 3.730621 4.509529 4.929986 6.094017 2.455181 5.179541 5.793391 2.899625 4.306352 0.000000 6.390032 6.618492 1.481655 2.984946 4.674500 5.388756 4.508429 6.583143 3.132425 3.328277 5.250091 2.494350 7.588353 4.893754 3.661344 7.583334 0.000000 3.434446 2.969304 5.671120 4.346139 2.140764 1.109843 2.180290 2.166529 3.183787 3.190944 2.973254 4.456269 2.825807 4.295754 4.866528 4.365542 6.000541 0.000000 2.126863 2.475350 6.460008 5.518797 3.442993 2.152076 2.822900 1.109474 4.070515 4.357287 3.013070 5.157287 2.179228 4.339416 5.222240 3.661218 7.192708 2.406443 0.000000 3.358020 5.156541 5.419963 2.629663 1.019004 2.197968 3.294475 2.879790 3.282098 2.102529 4.647494 4.661151 2.875903 5.689745 5.677391 6.622562 5.328344 2.664818 3.881680 0.000000 2.607925 5.296966 7.086057 4.640047 2.830658 2.904007 4.258357 2.183325 4.777077 4.005043 5.278356 6.141843 1.104717 6.514369 6.859505 6.657947 7.311478 3.311824 3.100217 2.340476 0.000000 2.659589 4.959167 8.009317 6.099089 4.101384 3.530983 4.741199 2.168673 5.625633 5.260689 5.352658 6.895410 1.102731 6.645363 7.295034 6.097511 8.492848 3.785523 2.488163 3.906398 1.777595 0.000000 3.376759 4.629579 7.686648 5.604115 3.349323 2.802384 4.259131 2.187992 5.173316 4.710768 5.009577 6.547625 1.105286 6.399517 7.031633 5.890954 7.976471 2.598921 2.557889 3.102888 1.803251 1.791582 0.000000 5.405842 2.801509 4.521472 6.426992 5.723848 4.802777 3.429635 5.321150 3.929013 5.408406 2.193447 3.454430 6.829143 1.093840 2.161395 2.599840 5.787159 5.116526 4.926327 6.720098 7.388071 7.324383 7.147318 0.000000 6.006794 4.677709 2.504965 5.430444 5.706050 5.392078 3.883119 6.221942 3.415408 4.819611 3.442824 2.152581 7.685498 2.177392 1.094172 4.973084 3.848480 5.946093 6.257403 6.692846 7.913718 8.340668 8.123237 2.492299 0.000000 0.992176 3.450429 4.999037 4.392713 3.241018 2.652632 2.574004 2.021941 3.115214 3.463094 3.030500 3.937317 3.271371 3.825288 4.197528 4.565854 5.881037 3.636984 2.414556 3.810875 3.522949 3.578170 4.154982 4.577678 5.119552 0.000000 5.904940 2.132789 6.452815 7.581983 6.199604 4.930013 4.076823 5.301396 5.132368 6.385221 2.766731 5.199367 6.593695 2.878365 4.211594 1.106996 7.489682 4.766265 4.544821 7.086458 7.412251 7.007484 6.602799 2.401669 4.747726 5.366974 0.000000 5.085392 2.134359 6.502964 7.593536 6.237965 4.939547 4.105799 4.847694 5.173947 6.412872 2.785011 5.249450 6.202696 2.887627 4.243862 1.107212 7.725107 5.091740 4.032740 7.093271 7.026395 6.399298 6.471107 2.382946 4.780076 4.466744 1.810213 0.000000 5.405970 2.050298 7.515316 8.037246 6.274038 4.835650 4.447382 4.710653 5.757406 6.780757 3.333422 6.162199 5.796405 3.972449 5.373430 1.099743 8.539610 4.616168 3.712934 7.010995 6.767831 5.977456 5.778660 3.693494 6.069437 5.078709 1.804936 1.804162 0.000000 6.792792 6.538993 2.128135 3.361332 4.745053 5.392502 4.539183 6.751174 3.305261 3.545828 5.233783 2.778020 7.734766 4.923559 3.808728 7.476995 1.107199 5.812600 7.296109 5.415642 7.525971 8.704726 7.975271 5.786774 4.028881 6.324119 7.259517 7.752762 8.404505 0.000000 5.922081 6.713972 2.138726 2.050347 4.073889 5.025961 4.418860 6.154877 3.015795 2.718596 5.401061 2.845831 6.999536 5.301574 4.203292 7.829409 1.101824 5.699431 6.900658 4.579160 6.592124 7.908862 7.418629 6.290333 4.587683 5.549868 7.864276 8.001026 8.718106 1.811360 0.000000 7.295099 7.579587 2.052170 3.859554 5.723670 6.458709 5.535741 7.597824 4.159110 4.353982 6.187810 3.343306 8.607723 5.670275 4.335775 8.462701 1.100428 7.095651 8.207426 6.334433 8.291195 9.483957 9.036629 6.472426 4.272214 6.744694 8.331108 8.525712 9.456811 1.807313 1.822469 0.000000 0.5818323 0.4230973 0.2687069 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= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 8049 LenP2D= 26675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.38D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -820.565956028134 -820.546643052411 0.019312975723 -820.745703403129 -0.199060350718 -820.798638743154 -0.052935340024 -820.862571989496 -0.063933246342 -820.865375424871 -0.002803435375 -820.865626337108 -0.000250912237 -820.865742676680 -0.000116339572 -820.865752347404 -0.000009670724 -820.865708220824 0.000044126580 -820.865708275373 -0.000000054549 -820.865708523115 -0.000000247742 -820.865708625166 -0.000000102051 -820.865708646138 -0.000000020972 -820.865708647957 -0.000000001819 -820.865708648031 -0.000000000075 -820.865708648090 -0.000000000058 -820.865708648052 0.000000000037 -820.865708648 18 8.178531707397e+02 -4.453326433428e+03 1.547488688772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.37455625e-01 1.75865281e+00 9.46116265e-02 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 8 8 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 -0.002516421 -0.016225151 -0.015508962 0.008908743 -0.001138647 0.003078733 -0.012705515 0.000868381 -0.002038335 -0.046161023 -0.055681454 -0.004073006 0.004291362 0.030026513 -0.009438937 0.000122983 0.000571549 0.015064091 -0.013783468 -0.014594726 0.002399127 0.008750705 0.007134364 0.002434976 0.021990077 -0.005553567 0.004202312 0.051184237 0.026039769 0.011037357 -0.001112414 -0.000329681 -0.000718396 -0.008442302 0.030974609 -0.008340603 0.008082385 -0.000541979 -0.001201230 0.016735046 0.007583467 0.000637970 -0.008716366 -0.011465747 0.001536765 0.012967328 -0.006412643 0.001360169 -0.013358755 0.002043069 -0.003643450 -0.000531961 0.000250089 -0.009379571 0.000018988 -0.004560631 0.009070998 -0.002325505 -0.007356838 0.001654257 -0.003892458 -0.004279358 0.002456250 0.000827720 0.001434743 -0.002098387 0.002022704 0.003701237 0.005076454 -0.000078557 0.003547146 -0.000738299 -0.001578368 -0.000438518 -0.000054484 -0.008566103 0.005310645 -0.004447877 -0.003374980 0.007097931 0.004133188 -0.001327538 0.007075813 -0.005918011 0.001341196 0.008559306 -0.000733349 -0.001458842 -0.003755443 0.001988602 -0.002003699 -0.003678652 0.001057094 -0.005309199 -0.006205596 0.001144554 0.055681454 0.012373515 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -820.884840700848 -820.884870476336 -0.000029775488 -820.884869233555 0.000001242781 -820.884780695385 0.000088538170 -820.884780927712 -0.000000232327 -820.884780993700 -0.000000065987 -820.884781122330 -0.000000128631 -820.884781163297 -0.000000040966 -820.884781164731 -0.000000001434 -820.884781164850 -0.000000000119 -820.884781164906 -0.000000000055 -820.884781164893 0.000000000012 -820.884781165 12 8.170455437757e+02 -4.427504361150e+03 1.535045375207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13236 0.85944 0.94689 0.91528 1.19565 1.19061 1.04922 0.39730 0.41462 0.33149 1.13232 0.85938 0.94211 0.90666 1.08794 1.03857 1.30506 0.31429 0.21725 0.47268 1.13231 0.85942 0.94191 0.90002 1.03984 1.20116 1.19243 0.25186 0.34911 0.41186 1.13250 0.85920 0.96955 0.86425 1.16702 1.14650 1.07014 0.35300 0.32167 0.39830 1.15915 0.83116 0.82215 0.72739 0.96656 0.97820 1.16810 0.13460 0.16939 0.43632 1.17435 0.81400 0.73122 0.61351 0.88000 0.79215 0.93219 0.02981 0.04179 0.20512 1.17429 0.81376 0.74400 0.46358 0.89852 0.90841 0.80920 -0.12665 -0.07699 0.20762 1.17448 0.81411 0.74322 0.55521 0.86665 0.94709 0.71747 0.04284 0.16045 0.00980 1.17429 0.81382 0.74183 0.51544 0.90106 0.89126 0.82970 -0.10435 0.02206 0.22367 1.17454 0.81394 0.79041 0.20946 0.83635 0.89836 0.75197 0.09765 0.14795 0.16947 1.17438 0.81383 0.76562 0.35362 0.78596 0.92288 0.84445 0.02974 -0.04576 0.18852 1.17442 0.81387 0.76892 0.33368 0.79290 0.92226 0.81925 0.01076 0.01140 0.15857 1.17422 0.81430 0.72586 0.69072 0.90746 0.88936 0.92331 0.21621 0.16864 0.20782 1.17433 0.81408 0.74792 0.52966 0.89833 0.93381 0.80127 0.03096 0.15346 0.25714 1.17436 0.81403 0.74974 0.57263 0.92675 0.90138 0.79248 0.12031 0.08235 0.23707 1.17435 0.81430 0.74828 0.68813 0.96991 0.70010 0.96429 0.22403 0.05992 0.18796 1.17437 0.81428 0.74875 0.70714 0.91024 0.85926 0.86057 0.17433 0.14125 0.14900 0.50927 0.23796 0.51377 0.25692 0.49051 0.18448 0.50898 0.26801 0.50828 0.24380 0.50937 0.28209 0.51463 0.24250 0.51056 0.23509 0.48622 0.16393 0.51140 0.26331 0.51165 0.26540 0.51263 0.24173 0.51260 0.27981 0.50105 0.19601 0.51429 0.25975 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 O O 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 -0.432873 -0.276265 -0.279922 -0.282133 -0.393039 -0.214128 0.184258 -0.031318 -0.008778 0.109901 0.166761 0.193964 -0.717906 -0.340945 -0.371095 -0.531287 -0.539201 0.252771 0.229313 0.325010 0.223009 0.247924 0.208540 0.242871 0.254347 0.349851 0.225291 0.222950 0.245645 0.207589 0.302933 0.225961 0.00000 1.09995726e+00 1.92931288e+00 8.51429085e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7958 4.9038 2.1641 6.0454 -95.5428 -91.2552 -103.2402 -0.1964 2.0943 -5.9910 1.1366 5.4242 -6.5608 -0.1964 2.0943 -5.9910 -10.3342 59.3892 -12.7406 41.2417 -3.3056 19.6493 -4.3406 -4.7796 -2.4506 -9.5310 -2710.3912 -1916.0365 -334.7681 34.5309 -17.2517 -42.5775 29.2075 19.2577 40.3625 -791.1050 -567.6033 -421.0306 -3.7556 39.2124 -2.6874 0 -820.8847812 5.299E-9 2.248E-5 0.8450106,4.0327668,-4.8777774,-0.1460276,1.5570633,-4.4541935 C01 [X(C12H15N1O4)] 1.0999573 1.9293129 0.8514291 @ -0.000007980 -0.000006674 -0.000035202 -0.000007112 0.000010065 0.000012109 0.000016829 0.000002446 0.000045575 -0.000055499 -0.000049311 0.000017931 -0.000013697 -0.000008831 0.000007642 0.000036255 -0.000000088 -0.000014630 0.000016770 0.000045399 -0.000003835 0.000010944 -0.000000401 0.000044325 -0.000039810 -0.000009067 -0.000010777 0.000073625 0.000066860 -0.000026026 0.000029294 -0.000044635 0.000004538 -0.000030215 -0.000059604 -0.000005528 -0.000001748 0.000011229 0.000027123 -0.000054056 0.000002317 -0.000004183 0.000030004 0.000039161 0.000014880 -0.000005032 -0.000005050 -0.000008188 0.000020056 0.000027695 -0.000008120 -0.000002956 -0.000000365 -0.000004458 -0.000008749 0.000008583 -0.000004977 0.000025871 -0.000008957 -0.000008713 -0.000007813 0.000004094 -0.000027302 0.000010365 0.000007893 -0.000015663 0.000011378 0.000001776 -0.000012807 -0.000004165 0.000000797 0.000008853 -0.000013599 -0.000010225 0.000006751 -0.000010496 0.000007468 -0.000006895 -0.000006785 0.000003147 0.000009126 -0.000006880 0.000007866 0.000000690 -0.000004825 0.000003008 -0.000000439 -0.000012947 -0.000002546 0.000002253 0.000009019 -0.000025564 -0.000008540 0.000003954 -0.000018485 0.000004489 222.1326999999999 AuxInfo=1/0/N:13,16,17,14,15,8,11,12,7,9,6,10,5,1,4,2,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,15.1/rA:32OOOO1NCC3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s7;s4s5s9;s2s7;s3s9;s8;s11;s12s14;s2;s3;s6;s8;s5;s13;s13;s13;s14;s15;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000288740 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:13,16,17,14,15,8,11,12,7,9,6,10,5,1,4,2,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,15.1/rA:32OOOO1NCC3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s7;s4s5s9;s2s7;s3s9;s8;s11;s12s14;s2;s3;s6;s8;s5;s13;s13;s13;s14;s15;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4367.inp" -scrdir="/scratch/" chk=000288740-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000288740 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 16 16 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 15.9949146 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 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 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 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| 0.000306 0.000071 0.073315 0.021059 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.205748e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1254.5286695487 200 468 200 63 63 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 32 32 32 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 0 222.1326999999999 AuxInfo=1/0/N:13,16,17,14,15,8,11,12,7,9,6,10,5,1,4,2,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,15.1/rA:32OOOO1NCC3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s7;s4s5s9;s2s7;s3s9;s8;s11;s12s14;s2;s3;s6;s8;s5;s13;s13;s13;s14;s15;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.849465 0.000000 5.680593 5.671492 0.000000 4.463138 5.990347 3.416353 0.000000 3.023792 4.332177 4.598889 2.352127 0.000000 2.514583 2.959960 4.963302 3.614560 1.467812 0.000000 2.988348 2.397438 3.795617 3.601991 2.307878 1.521982 0.000000 1.467502 3.169660 5.995480 4.600699 2.541118 1.568555 2.579029 0.000000 3.594904 3.726346 2.540148 2.521575 2.310844 2.423535 1.422086 3.562084 0.000000 3.577524 4.737768 3.319439 1.266517 1.393922 2.413752 2.363449 3.526999 1.509374 0.000000 3.639527 1.409167 4.263095 4.909723 3.688789 2.624304 1.407961 3.261161 2.476073 3.715457 0.000000 4.636878 4.283529 1.394368 3.300890 3.719101 3.769685 2.463713 4.798831 1.426690 2.690996 2.877501 0.000000 2.394758 4.502638 7.205363 5.173614 3.068087 2.583061 3.936969 1.531671 4.763771 4.308397 4.731787 6.104156 0.000000 4.632089 2.509337 3.685317 5.338603 4.683988 3.880178 2.426477 4.549045 2.835603 4.315768 1.418788 2.478494 6.053443 0.000000 5.036168 3.771781 2.360384 4.676624 4.677153 4.299904 2.789049 5.158351 2.434492 3.906726 2.447592 1.420288 6.612796 1.408152 0.000000 5.056658 1.466390 6.504224 7.323631 5.785888 4.426312 3.730621 4.509530 4.929986 6.094017 2.455181 5.179541 5.793391 2.899625 4.306352 0.000000 6.390033 6.618492 1.481655 2.984946 4.674500 5.388756 4.508429 6.583144 3.132425 3.328278 5.250092 2.494350 7.588353 4.893755 3.661343 7.583334 0.000000 3.434446 2.969303 5.671120 4.346139 2.140764 1.109842 2.180290 2.166529 3.183786 3.190944 2.973253 4.456269 2.825807 4.295754 4.866527 4.365542 6.000542 0.000000 2.126863 2.475350 6.460008 5.518797 3.442993 2.152076 2.822900 1.109475 4.070515 4.357288 3.013070 5.157287 2.179228 4.339416 5.222240 3.661218 7.192709 2.406443 0.000000 3.358020 5.156540 5.419963 2.629662 1.019004 2.197967 3.294474 2.879790 3.282098 2.102529 4.647493 4.661151 2.875903 5.689745 5.677390 6.622562 5.328344 2.664818 3.881679 0.000000 2.607925 5.296966 7.086058 4.640046 2.830659 2.904007 4.258357 2.183325 4.777077 4.005043 5.278357 6.141843 1.104717 6.514369 6.859505 6.657947 7.311479 3.311824 3.100217 2.340476 0.000000 2.659589 4.959167 8.009318 6.099089 4.101385 3.530983 4.741200 2.168672 5.625634 5.260689 5.352658 6.895410 1.102731 6.645363 7.295033 6.097512 8.492848 3.785523 2.488164 3.906397 1.777595 0.000000 3.376759 4.629578 7.686648 5.604115 3.349323 2.802383 4.259130 2.187992 5.173316 4.710767 5.009576 6.547624 1.105286 6.399516 7.031632 5.890954 7.976471 2.598921 2.557889 3.102888 1.803251 1.791582 0.000000 5.405842 2.801509 4.521472 6.426991 5.723847 4.802778 3.429635 5.321151 3.929013 5.408406 2.193447 3.454429 6.829143 1.093840 2.161395 2.599840 5.787159 5.116526 4.926327 6.720097 7.388071 7.324384 7.147318 0.000000 6.006795 4.677709 2.504966 5.430444 5.706050 5.392078 3.883120 6.221942 3.415408 4.819611 3.442824 2.152581 7.685498 2.177392 1.094173 4.973084 3.848480 5.946093 6.257403 6.692846 7.913718 8.340668 8.123237 2.492298 0.000000 0.992176 3.450428 4.999037 4.392713 3.241018 2.652632 2.574004 2.021941 3.115214 3.463094 3.030501 3.937317 3.271370 3.825288 4.197527 4.565854 5.881037 3.636984 2.414556 3.810874 3.522949 3.578170 4.154982 4.577678 5.119552 0.000000 5.904940 2.132789 6.452815 7.581982 6.199603 4.930013 4.076823 5.301396 5.132368 6.385221 2.766730 5.199367 6.593695 2.878365 4.211594 1.106996 7.489682 4.766265 4.544821 7.086458 7.412250 7.007484 6.602799 2.401669 4.747725 5.366973 0.000000 5.085392 2.134359 6.502965 7.593536 6.237966 4.939548 4.105800 4.847695 5.173948 6.412873 2.785011 5.249450 6.202696 2.887626 4.243862 1.107211 7.725107 5.091740 4.032740 7.093271 7.026395 6.399299 6.471107 2.382946 4.780076 4.466745 1.810212 0.000000 5.405970 2.050298 7.515317 8.037245 6.274038 4.835651 4.447382 4.710654 5.757407 6.780757 3.333421 6.162199 5.796405 3.972449 5.373430 1.099743 8.539610 4.616168 3.712934 7.010995 6.767831 5.977457 5.778660 3.693494 6.069436 5.078709 1.804936 1.804162 0.000000 6.792793 6.538993 2.128135 3.361332 4.745053 5.392502 4.539183 6.751174 3.305261 3.545828 5.233783 2.778020 7.734766 4.923559 3.808728 7.476995 1.107199 5.812600 7.296109 5.415642 7.525971 8.704726 7.975270 5.786774 4.028881 6.324119 7.259517 7.752762 8.404505 0.000000 5.922082 6.713972 2.138726 2.050347 4.073889 5.025961 4.418860 6.154877 3.015795 2.718596 5.401062 2.845831 6.999536 5.301574 4.203292 7.829409 1.101825 5.699432 6.900659 4.579160 6.592124 7.908863 7.418628 6.290333 4.587683 5.549868 7.864276 8.001027 8.718106 1.811361 0.000000 7.295100 7.579587 2.052169 3.859554 5.723670 6.458710 5.535741 7.597824 4.159110 4.353982 6.187810 3.343307 8.607723 5.670275 4.335775 8.462701 1.100428 7.095651 8.207427 6.334433 8.291195 9.483958 9.036629 6.472426 4.272215 6.744695 8.331108 8.525712 9.456811 1.807313 1.822469 0.000000 C12H15NO4 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 0 222.1326999999999 AuxInfo=1/0/N:13,16,17,14,15,8,11,12,7,9,6,10,5,1,4,2,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,15.1/rA:32OOOO1NCC3CC3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s7;s4s5s9;s2s7;s3s9;s8;s11;s12s14;s2;s3;s6;s8;s5;s13;s13;s13;s14;s15;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5818323 0.4230973 0.2687069 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= 8778 NPrTT= 44953 LenC2= 8049 LenP2D= 26675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.38D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -820.591466268629 -820.516485855755 0.074980412874 -820.748037365044 -0.231551509289 -820.814613340717 -0.066575975673 -820.880469458876 -0.065856118159 -820.884332429425 -0.003862970549 -820.884653516533 -0.000321087108 -820.884736756635 -0.000083240102 -820.884748122417 -0.000011365782 -820.884769523774 -0.000021401356 -820.884769304424 0.000000219349 -820.884769834126 -0.000000529702 -820.884769925011 -0.000000090885 -820.884769978228 -0.000000053217 -820.884769982206 -0.000000003978 -820.884769982334 -0.000000000128 -820.884769982340 -0.000000000005 -820.884769982349 -0.000000000010 -820.884769982 18 8.170455071177e+02 -4.427504197896e+03 1.535045251247e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 402653184 MDV= 200496789 LenX= 200496789 LenY= 200456348 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084726. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.72D-15 1.01D-09 XBig12= 4.27D+02 9.65D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.72D-15 1.01D-09 XBig12= 2.00D+02 1.81D+00. 96 vectors produced by pass 2 Test12= 8.72D-15 1.01D-09 XBig12= 7.79D-01 5.94D-02. 96 vectors produced by pass 3 Test12= 8.72D-15 1.01D-09 XBig12= 4.22D-04 1.37D-03. 70 vectors produced by pass 4 Test12= 8.72D-15 1.01D-09 XBig12= 5.20D-08 1.84D-05. 7 vectors produced by pass 5 Test12= 8.72D-15 1.01D-09 XBig12= 2.58D-12 1.26D-07. 2 vectors produced by pass 6 Test12= 8.72D-15 1.01D-09 XBig12= 1.14D-15 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.80D-15 Solved reduced A of dimension 463 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.195 -6.337 169.896 11.858 8.676 91.265 380.991 -21.725 308.908 47.565 22.874 158.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1977.900S 2018-04-14T07:10:56.000+02:00 -18.80876 -18.78364 -18.75769 -18.73311 -14.02435 -10.00481 -9.97824 -9.97489 -9.96521 -9.95950 -9.95911 -9.93153 -9.92971 -9.92576 -9.92542 -9.91661 -9.89272 -0.98278 -0.95868 -0.94579 -0.92834 -0.86606 -0.78859 -0.71734 -0.70627 -0.69617 -0.65805 -0.64381 -0.61044 -0.58809 -0.56077 -0.54422 -0.51281 -0.48256 -0.47712 -0.45746 -0.44783 -0.44261 -0.43456 -0.42542 -0.41844 -0.39698 -0.39492 -0.39047 -0.38013 -0.37483 -0.35874 -0.35056 -0.34574 -0.34477 -0.34260 -0.33334 -0.32328 -0.30833 -0.29863 -0.28166 -0.27036 -0.24463 -0.24063 -0.22677 -0.21327 -0.20364 -0.18647 -0.07370 -0.03979 0.01259 0.02283 0.04766 0.04882 0.05967 0.07832 0.08983 0.09749 0.11080 0.11762 0.12295 0.12745 0.12997 0.14210 0.14554 0.15049 0.15477 0.15734 0.16321 0.17624 0.18525 0.18679 0.19459 0.19628 0.20210 0.20904 0.21355 0.22119 0.22737 0.23693 0.25111 0.25865 0.26144 0.26933 0.27983 0.28118 0.29389 0.29788 0.30318 0.30905 0.31670 0.32311 0.33683 0.34908 0.35308 0.35652 0.36896 0.37529 0.38309 0.39314 0.40067 0.40507 0.40998 0.41708 0.42297 0.43780 0.45235 0.45701 0.47735 0.48920 0.49348 0.51827 0.54165 0.54244 0.55102 0.57668 0.59886 0.62791 0.63925 0.65925 0.67157 0.68508 0.71520 0.73182 0.75080 0.77903 0.79137 0.80150 0.80600 0.83238 0.85194 0.85692 0.87433 0.88265 0.89287 0.90646 0.92509 0.93372 0.94670 0.96217 0.96663 1.01226 1.02508 1.03542 1.03767 1.05087 1.06652 1.07851 1.09327 1.10030 1.11718 1.12748 1.13307 1.15136 1.15720 1.19073 1.20756 1.24346 1.25284 1.26133 1.31234 1.36817 1.41315 1.47109 1.69448 1.72308 1.75052 1.80208 22.28317 22.49416 22.51716 22.52209 22.53746 22.57477 22.59103 22.63459 22.63955 22.67869 22.71564 22.80282 31.49103 41.51470 41.54157 41.56827 41.57986 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 O O 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 -0.432936 -0.276295 -0.279979 -0.282129 -0.393107 -0.214432 0.184128 -0.031098 -0.008690 0.110022 0.166933 0.194148 -0.717754 -0.341198 -0.371097 -0.531286 -0.539125 0.252828 0.229254 0.325030 0.222951 0.247892 0.208496 0.242918 0.254349 0.349849 0.225288 0.222941 0.245667 0.207582 0.302915 0.225936 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 O O O O N C C C C C C C C C C C C -0.083088 -0.276295 -0.279979 -0.282129 -0.068077 0.038396 0.184128 0.198156 -0.008690 0.110022 0.166933 0.194148 -0.038414 -0.098280 -0.116749 0.162610 0.197309 0.00000 -1.37898472e+00 1.68578813e+00 -9.55558748e-01 2.00195246e+02 -6.33691540e+00 1.69895764e+02 1.18581227e+01 8.67626295e+00 9.12648636e+01 -11.3191 -1.7206 0.0003 0.0005 0.0008 3.6998 46.7882 50.2800 66.7378 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 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 46.7446 50.2389 66.7337 87.0468 88.8224 112.4082 143.4692 167.7719 172.5916 214.5732 231.7753 238.9636 251.5026 265.6508 277.9329 307.2119 340.8632 345.3639 376.1733 415.8130 433.6605 459.6398 477.4948 542.3745 564.3260 590.7946 603.6509 618.0598 650.3720 692.2157 709.8829 759.8028 786.9332 811.6055 816.7874 874.3696 903.2043 937.5590 940.6848 1002.3985 1011.5354 1039.9058 1045.5240 1088.9404 1111.5925 1113.1983 1123.2207 1130.5206 1148.3487 1167.0687 1181.4848 1225.5938 1229.5784 1238.2687 1255.6340 1258.7081 1284.8842 1346.0278 1364.3440 1371.5420 1389.3326 1394.6831 1410.4332 1429.4126 1441.0015 1455.1643 1455.6998 1466.8049 1472.9991 1484.4844 1489.4528 1492.5687 1580.5958 1623.3541 1644.4705 2963.2220 2969.3622 2970.5204 2989.2775 2990.6085 3052.7522 3080.0651 3086.9792 3099.5980 3127.1990 3127.9350 3154.2977 3175.0657 3542.1655 3594.9668 3.9456 4.3981 3.1483 2.9681 4.4325 3.3544 3.6199 1.6812 2.9913 1.1182 2.3854 1.6832 2.8297 3.7475 3.9460 3.7603 1.1741 5.1039 5.4105 3.7147 4.3672 5.3232 3.4412 1.4525 4.1846 3.9705 5.4729 4.1986 4.2509 5.8944 5.0852 6.6878 5.9771 4.5297 1.5445 4.1396 3.5591 3.7312 1.3731 2.2060 7.4077 2.9783 2.0690 1.9442 1.5276 1.4245 1.3132 2.2812 1.4280 1.3793 1.3344 3.4383 1.4057 1.7214 2.1410 2.3137 1.9986 1.4813 2.1061 1.3717 3.4368 1.4783 6.5619 1.2987 1.2240 1.0589 1.0493 1.0508 1.1475 1.9234 1.0514 1.0619 8.2313 8.4993 7.8525 1.0327 1.0810 1.0342 1.0483 1.0728 1.1042 1.1023 1.1000 1.0988 1.1042 1.0998 1.0872 1.0960 1.0656 1.0787 0.0051 0.0065 0.0083 0.0133 0.0206 0.0250 0.0439 0.0279 0.0525 0.0303 0.0755 0.0566 0.1055 0.1558 0.1796 0.2091 0.0804 0.3587 0.4511 0.3784 0.4839 0.6626 0.4623 0.2517 0.7852 0.8165 1.1750 0.9450 1.0594 1.6641 1.5099 2.2748 2.1808 1.7580 0.6071 1.8646 1.7106 1.9324 0.7159 1.3060 4.4658 1.8976 1.3326 1.3583 1.1121 1.0400 0.9762 1.7178 1.1095 1.1069 1.0975 3.0429 1.2521 1.5551 1.9888 2.1598 1.9440 1.5812 2.3098 1.5203 3.9086 1.6942 7.6910 1.5634 1.4975 1.3211 1.3101 1.3321 1.4669 2.4974 1.3742 1.3938 12.1160 13.1965 12.5115 5.3428 5.6156 5.3765 5.5189 5.6534 6.0629 6.1613 6.1759 6.2197 6.3622 6.3397 6.3734 6.5098 7.8771 8.2141 0.8659 0.2179 5.2137 0.5934 0.5129 2.4975 7.0664 5.4375 4.3728 5.0765 0.6954 4.8722 3.7438 6.5781 4.9215 2.0567 133.8234 2.1564 4.6970 11.7028 1.9438 11.0747 11.2459 73.5573 21.3588 18.8613 10.4989 17.1546 17.7068 11.8389 12.2851 10.3085 4.5052 13.1189 56.6912 16.5155 9.0315 11.7831 1.3343 19.3306 134.9543 55.7554 41.5963 3.1699 21.0489 14.6647 8.5080 26.8647 1.0660 6.3893 6.9294 177.4554 48.6284 53.5222 27.3611 21.0702 72.6515 26.3546 11.1345 4.2362 39.2272 12.2622 6.8354 32.6928 1.1495 18.7242 5.9942 14.4155 128.7736 162.2069 6.4456 45.0179 24.9353 8.9366 441.4845 72.6761 18.1205 99.4294 20.1055 33.8189 43.0799 37.2194 30.4375 23.5394 11.3347 18.0141 6.2249 7.8960 1.8464 44.8990 8 8 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 -0.24 0.23 -0.04 0.01 -0.02 0.05 0.04 0.01 -0.07 0.03 0.00 0.08 0.03 -0.03 0.07 0.03 -0.02 -0.02 0.02 -0.02 0.00 -0.06 0.01 -0.12 0.02 -0.01 0.00 0.03 -0.01 0.05 0.01 -0.02 0.02 0.03 0.00 -0.03 0.08 -0.09 -0.05 0.01 -0.02 0.02 0.02 -0.01 -0.01 -0.02 -0.04 0.16 0.01 0.00 -0.10 0.11 -0.04 -0.06 -0.12 -0.06 -0.32 0.03 -0.03 0.07 0.13 -0.01 0.19 -0.02 -0.06 -0.18 0.26 -0.28 -0.11 0.01 -0.02 0.03 0.02 0.00 -0.03 -0.34 0.31 -0.08 -0.06 0.02 0.17 0.02 -0.10 0.17 -0.03 -0.04 0.20 -0.07 -0.03 -0.10 0.04 0.00 -0.05 0.03 0.04 -0.17 0.07 0.24 0.02 -0.01 0.00 -0.05 -0.05 -0.06 0.12 -0.01 -0.01 -0.19 -0.03 0.01 -0.11 -0.03 0.01 -0.05 -0.01 0.00 -0.06 0.03 0.01 0.02 -0.02 -0.02 -0.05 -0.02 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