Gaussian 09 GINC-KIMIK2064 CBGUSER 000295108 EM64L-G09RevD.01 16-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 254.17609999999985 0 1 AuxInfo=1/0/N:15,6,18,19,16,17,8,9,10,11,5,7,12,14,13,20,4,1,2,3/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35O1OO1NC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5;s5;s7s8;s7s9;;s1s4s12;s12;s6;s12;s14;s16;s17s18;s2s3s14;s6;s6;s8;s9;s10;s11;s4;s15;s15;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22187.inp" -scrdir="/scratch/" chk=000295108.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 000295108 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 14 14 15 15 15 16 16 17 17 18 18 19 13 20 35 20 7 13 27 6 8 9 15 21 22 10 11 10 23 11 24 25 26 13 14 16 17 20 28 29 30 18 31 19 32 19 33 34 1.218 1.3695 0.9999 1.2128 1.4367 1.3964 1.0333 1.505 1.4044 1.4023 1.5287 1.1093 1.1095 1.4106 1.4042 1.3931 1.0893 1.3953 1.0898 1.0886 1.0948 1.513 1.4029 1.4028 1.4041 1.4853 1.0968 1.0951 1.0966 1.3976 1.0943 1.3966 1.0927 1.3982 1.0912 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 7 7 13 6 6 8 5 5 5 15 15 21 4 4 10 5 5 10 5 5 11 7 7 8 7 7 9 13 13 14 1 1 4 12 12 17 6 6 6 28 28 29 12 12 18 14 14 19 16 16 19 17 17 18 2 2 3 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 35 13 27 27 8 9 9 15 21 22 21 22 22 10 11 11 10 23 23 11 24 24 8 25 25 9 26 26 14 16 16 4 12 12 17 20 20 28 29 30 29 30 30 18 31 31 19 32 32 19 33 33 18 34 34 3 14 14 112.3497 125.3048 115.1737 118.872 120.3477 120.4652 119.1859 111.1298 110.3881 110.3166 109.8458 109.8203 105.1758 117.086 122.6779 120.2238 120.7028 119.8476 119.4496 120.9251 119.9026 119.1723 119.5443 120.6336 119.8207 119.4169 120.5283 120.0533 125.0464 115.5534 119.2942 123.8413 120.7147 115.3294 120.1466 122.2115 117.6278 111.3397 111.3023 111.3791 107.7379 107.1084 107.7703 120.4637 119.3835 120.1444 120.1079 119.6213 120.2697 120.0746 119.8217 120.1006 119.8925 119.9372 120.1691 119.8819 111.1764 128.8925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 13 13 27 27 7 7 27 27 8 8 8 9 9 9 6 6 9 9 6 6 8 8 5 5 5 21 21 21 22 22 22 4 4 11 11 4 4 10 10 5 5 23 23 5 5 24 24 14 14 16 16 13 13 16 16 13 13 14 14 12 12 20 20 12 12 17 17 12 12 31 31 14 14 32 32 16 16 33 33 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 7 7 7 7 13 13 13 13 6 6 6 6 6 6 8 8 8 8 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 3 14 10 11 10 11 1 12 1 12 15 21 22 15 21 22 10 23 10 23 11 24 11 24 28 29 30 28 29 30 28 29 30 8 25 8 25 9 26 9 26 7 25 7 25 7 26 7 26 1 4 1 4 17 20 17 20 18 31 18 31 19 32 19 32 2 3 2 3 19 33 19 33 18 34 18 34 17 34 17 34 -2.2145 -179.8874 -170.0295 11.2398 0.5804 -178.1504 -2.2842 -178.405 -172.5767 11.3025 -90.0106 32.1247 147.9359 89.5894 -148.2754 -32.4642 179.7425 -0.3094 0.1374 -179.9144 -179.6545 0.317 -0.0499 179.9216 -59.6797 -179.9058 59.8001 177.8708 57.6446 -62.6494 62.6619 -57.5643 -177.8584 -178.3597 2.0831 0.4039 -179.1532 178.3745 -2.0745 -0.3177 179.2333 -0.3134 179.2475 179.7382 -0.7009 0.141 -179.4122 -179.8308 0.616 125.4985 -58.2491 -50.7155 125.5369 -174.9419 6.4559 1.1414 -177.4608 176.5849 -2.3635 0.1386 -178.8098 -1.5989 178.0121 177.0662 -3.3228 -132.2111 50.3816 49.1532 -128.2541 -0.9705 179.6739 177.9699 -1.3857 0.7642 -179.6406 -178.8443 0.7509 0.5158 -179.0785 179.8696 0.2754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9577 LenP2D= 30681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.06D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00168 0.00391 0.00816 0.00930 0.01411 0.01492 0.01646 0.01774 0.01805 0.01987 0.02048 0.02066 0.02079 0.02081 0.02089 0.02093 0.02095 0.02106 0.02110 0.02113 0.02122 0.02138 0.02170 0.02338 0.04149 0.04503 0.05460 0.05535 0.05580 0.05803 0.06719 0.09317 0.12831 0.15642 0.15726 0.15970 0.15996 0.15998 0.16000 0.16001 0.16007 0.16008 0.16020 0.16026 0.16285 0.16517 0.21685 0.22004 0.22012 0.22775 0.22847 0.23388 0.23903 0.24282 0.24555 0.24838 0.25192 0.25382 0.26144 0.28801 0.29543 0.32144 0.32644 0.32666 0.33384 0.34051 0.34080 0.34158 0.34273 0.34405 0.34642 0.34691 0.34763 0.34851 0.34907 0.35050 0.35854 0.37128 0.40855 0.41402 0.41569 0.42282 0.42640 0.43883 0.44642 0.44827 0.45361 0.45496 0.45711 0.46098 0.46813 0.47385 0.48251 0.50787 0.61031 0.81430 0.97676 1.47328 RFO step: Lambda=-3.19531489D-08. 1 2 3 0.00245089 0.00000434 0.00000000 0.00000305 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 2.41339 2.63613 1.88056 2.39157 2.68881 2.60307 1.96414 2.87571 2.68356 2.67845 2.93511 2.09254 2.09156 2.69037 2.68626 2.65837 2.07340 2.66649 2.07381 2.07295 2.06124 2.91302 2.73101 2.68910 2.69982 2.81432 2.08819 2.08969 2.08858 2.65785 2.06698 2.65299 2.06412 2.66855 2.06965 2.06868 1.89381 2.22879 2.01647 2.03650 2.11243 2.11725 2.05299 1.96191 1.91896 1.91633 1.90030 1.90092 1.86263 2.03271 2.17135 2.07912 2.11576 2.08560 2.08182 2.13262 2.07921 2.07135 2.10201 2.08574 2.09541 2.08386 2.08064 2.11866 2.30096 1.93930 2.04107 2.14917 2.05924 2.07413 2.08290 2.19713 2.00301 1.93394 1.93691 1.93504 1.88932 1.87828 1.88838 2.14626 2.02842 2.10817 2.12911 2.06054 2.09352 2.08977 2.08965 2.10371 2.07681 2.09568 2.11068 2.06980 1.97592 2.23704 0.01083 -3.10215 -3.11669 0.02521 -0.03485 3.10704 -0.01369 -3.11610 -3.09493 0.08584 -1.49171 0.62829 2.67253 1.61452 -2.54867 -0.50443 3.10402 -0.04323 -0.00346 3.13247 -3.10405 0.04226 0.00334 -3.13354 -1.04123 -3.14081 1.04325 3.11133 1.01176 -1.08737 1.08649 -1.01308 -3.11221 -3.13746 0.01137 0.00385 -3.13051 3.13732 -0.01142 -0.00397 3.13048 -0.00008 3.13424 -3.13602 -0.00171 0.00036 -3.13393 3.13726 0.00297 2.79065 -0.38810 -0.28191 2.82253 -3.05376 0.10687 0.01558 -3.10698 3.09418 -0.01942 0.01027 -3.10332 -0.02992 3.11833 3.09469 -0.04025 -2.82560 0.34795 0.33427 -2.77536 -0.02282 3.12880 3.08954 -0.04203 0.01759 -3.12831 -3.13078 0.00651 0.00857 -3.12867 3.14006 0.00281 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00003 -0.00001 -0.00007 -0.00003 0.00010 0.00002 0.00004 0.00001 -0.00005 -0.00004 0.00001 -0.00003 0.00000 0.00001 -0.00005 0.00000 0.00004 -0.00001 -0.00002 -0.00002 0.00000 -0.00011 -0.00009 -0.00002 -0.00004 -0.00004 -0.00002 -0.00004 0.00004 -0.00002 0.00004 -0.00003 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0.00042 -0.00068 -0.00036 -0.00031 0.00001 -0.00033 -0.00025 -0.00028 -0.00020 0.00040 0.00022 0.00035 0.00017 -0.00002 0.00007 -0.00035 -0.00026 -0.00001 0.00005 -0.00009 -0.00003 0.00018 0.00013 0.00009 0.00003 0.00004 0.00010 0.00003 0.00004 -0.00001 -0.00004 -0.00001 -0.00002 0.00005 -0.00001 0.00001 0.00002 0.00000 0.00004 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00006 0.00003 -0.00001 0.00006 0.00003 0.00001 0.00003 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00011 -0.00008 0.00002 0.00007 -0.00004 0.00004 0.00001 0.00005 -0.00002 -0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00011 -0.00009 0.00000 -0.00001 0.00003 -0.00002 -0.00004 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00007 0.00007 0.00004 -0.00005 0.00001 -0.00001 -0.00004 0.00005 0.00000 -0.00005 0.00005 -0.00011 0.00006 0.00005 0.00009 0.00028 0.00006 0.00013 0.00025 0.00031 0.00017 -0.00002 -0.00001 -0.00020 0.00232 0.00230 0.00225 0.00238 0.00237 0.00232 0.00010 0.00005 0.00004 -0.00002 -0.00014 -0.00004 -0.00007 0.00002 -0.00008 -0.00008 -0.00005 -0.00007 -0.00007 -0.00004 -0.00006 -0.00006 -0.00003 0.00012 0.00006 0.00006 0.00000 -0.00016 -0.00021 -0.00009 -0.00015 -0.00004 0.00002 0.00002 0.00008 0.00010 0.00016 0.00001 0.00006 0.00099 0.00117 0.00060 0.00078 -0.00103 -0.00107 -0.00063 -0.00067 0.00075 0.00045 0.00042 0.00013 0.00039 0.00027 0.00043 0.00030 0.00059 0.00080 0.00055 0.00076 0.00004 -0.00004 0.00035 0.00027 0.00009 0.00002 0.00021 0.00014 -0.00031 -0.00023 -0.00022 -0.00015 -0.00008 0.00007 0.00002 -0.00003 -0.00005 0.00006 0.00002 0.00002 0.00006 -0.00005 -0.00003 0.00003 -0.00003 0.00004 -0.00002 -0.00007 0.00001 0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00006 -0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00007 -0.00003 -0.00001 0.00002 -0.00013 0.00015 -0.00002 0.00011 -0.00001 -0.00009 -0.00005 0.00004 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00003 0.00000 0.00004 -0.00004 -0.00006 0.00002 0.00004 0.00004 -0.00001 -0.00004 0.00002 -0.00003 0.00001 0.00001 -0.00004 0.00005 0.00003 0.00000 -0.00005 -0.00003 0.00005 -0.00002 -0.00004 0.00008 -0.00004 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00004 -0.00004 0.00000 0.00000 0.00003 -0.00035 -0.00047 -0.00067 -0.00079 0.00001 0.00016 0.00034 0.00048 0.00556 0.00556 0.00550 0.00569 0.00570 0.00563 0.00019 0.00018 0.00005 0.00004 -0.00019 -0.00021 -0.00006 -0.00008 -0.00019 -0.00020 -0.00015 -0.00021 -0.00023 -0.00018 -0.00020 -0.00021 -0.00017 -0.00018 -0.00013 -0.00007 -0.00002 0.00019 0.00030 0.00007 0.00018 0.00001 -0.00004 0.00002 -0.00003 0.00000 -0.00012 0.00002 -0.00010 -0.00077 -0.00091 -0.00073 -0.00086 -0.00010 -0.00020 -0.00015 -0.00025 0.00007 0.00010 0.00012 0.00014 0.00006 0.00002 0.00014 0.00010 0.00099 0.00102 0.00090 0.00093 0.00002 0.00003 0.00000 0.00001 0.00008 0.00007 0.00012 0.00011 -0.00012 -0.00011 -0.00013 -0.00011 2.41332 2.63620 1.88058 2.39154 2.68876 2.60313 1.96415 2.87573 2.68362 2.67839 2.93508 2.09257 2.09153 2.69042 2.68624 2.65830 2.07341 2.66654 2.07381 2.07295 2.06123 2.91302 2.73096 2.68904 2.69978 2.81434 2.08818 2.08969 2.08858 2.65788 2.06698 2.65304 2.06411 2.66853 2.06964 2.06867 1.89375 2.22876 2.01646 2.03652 2.11230 2.11740 2.05298 1.96202 1.91895 1.91624 1.90025 1.90096 1.86263 2.03275 2.17134 2.07910 2.11577 2.08561 2.08180 2.13263 2.07920 2.07135 2.10202 2.08570 2.09544 2.08387 2.08068 2.11862 2.30090 1.93932 2.04111 2.14921 2.05923 2.07410 2.08292 2.19710 2.00303 1.93394 1.93688 1.93509 1.88934 1.87828 1.88834 2.14623 2.02847 2.10815 2.12907 2.06062 2.09347 2.08977 2.08967 2.10370 2.07683 2.09568 2.11067 2.06984 1.97588 2.23704 0.01083 -3.10212 -3.11704 0.02474 -0.03553 3.10625 -0.01367 -3.11594 -3.09459 0.08633 -1.48615 0.63385 2.67803 1.62021 -2.54297 -0.49879 3.10421 -0.04305 -0.00341 3.13251 -3.10424 0.04205 0.00328 -3.13362 -1.04142 -3.14101 1.04309 3.11112 1.01153 -1.08755 1.08629 -1.01330 -3.11238 -3.13764 0.01124 0.00378 -3.13053 3.13750 -0.01112 -0.00390 3.13066 -0.00007 3.13420 -3.13600 -0.00174 0.00036 -3.13405 3.13728 0.00288 2.78988 -0.38901 -0.28263 2.82167 -3.05387 0.10667 0.01543 -3.10722 3.09425 -0.01932 0.01039 -3.10319 -0.02986 3.11834 3.09483 -0.04015 -2.82461 0.34898 0.33517 -2.77443 -0.02280 3.12883 3.08953 -0.04202 0.01768 -3.12824 -3.13065 0.00661 0.00845 -3.12878 3.13992 0.00270 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.013162 0.002451 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.183613e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 14 14 15 15 15 16 16 17 17 18 18 19 13 20 35 20 7 13 27 6 8 9 15 21 22 10 11 10 23 11 24 25 26 13 14 16 17 20 28 29 30 18 31 19 32 19 33 34 1.2771 1.395 0.9951 1.2656 1.4229 1.3775 1.0394 1.5218 1.4201 1.4174 1.5532 1.1073 1.1068 1.4237 1.4215 1.4067 1.0972 1.411 1.0974 1.097 1.0908 1.5415 1.4452 1.423 1.4287 1.4893 1.105 1.1058 1.1052 1.4065 1.0938 1.4039 1.0923 1.4121 1.0952 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 7 7 13 6 6 8 5 5 5 15 15 21 4 4 10 5 5 10 5 5 11 7 7 8 7 7 9 13 13 14 1 1 4 12 12 17 6 6 6 28 28 29 12 12 18 14 14 19 16 16 19 17 17 18 2 2 3 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 35 13 27 27 8 9 9 15 21 22 21 22 22 10 11 11 10 23 23 11 24 24 8 25 25 9 26 26 14 16 16 4 12 12 17 20 20 28 29 30 29 30 30 18 31 31 19 32 32 19 33 33 18 34 34 3 14 14 108.5076 127.7005 115.535 116.6827 121.0333 121.3094 117.6277 112.409 109.9486 109.7979 108.8789 108.9148 106.7209 116.4659 124.4093 119.1248 121.2239 119.4959 119.2794 122.1901 119.1298 118.6795 120.4362 119.5042 120.0582 119.3965 119.2117 121.3905 131.8351 111.1138 116.9447 123.1386 117.9858 118.8391 119.3414 125.8863 114.7643 110.8064 110.977 110.8695 108.2499 107.6178 108.1964 122.9714 116.2199 120.7891 121.9889 118.0603 119.9497 119.7352 119.7284 120.534 118.9927 120.0735 120.9333 118.5909 113.2118 128.1732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 13 13 27 27 7 7 27 27 8 8 8 9 9 9 6 6 9 9 6 6 8 8 5 5 5 21 21 21 22 22 22 4 4 11 11 4 4 10 10 5 5 23 23 5 5 24 24 14 14 16 16 13 13 16 16 13 13 14 14 12 12 20 20 12 12 17 17 12 12 31 31 14 14 32 32 16 16 33 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 20 20 7 7 7 7 13 13 13 13 6 6 6 6 6 6 8 8 8 8 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 3 14 10 11 10 11 1 12 1 12 15 21 22 15 21 22 10 23 10 23 11 24 11 24 28 29 30 28 29 30 28 29 30 8 25 8 25 9 26 9 26 7 25 7 25 7 26 7 26 1 4 1 4 17 20 17 20 18 31 18 31 19 32 19 32 2 3 2 3 19 33 19 33 18 34 18 34 17 34 17 0.6203 -177.7401 -178.5731 1.4443 -1.997 178.0204 -0.7843 -178.5393 -177.3266 4.9185 -85.4686 35.9983 153.1249 92.505 -146.0281 -28.9015 177.8474 -2.4768 -0.1985 179.4773 -177.8488 2.4211 0.1914 -179.5387 -59.6581 -179.9549 59.7737 178.2663 57.9695 -62.3019 62.2515 -58.0453 -178.3167 -179.7629 0.6516 0.2206 -179.3648 179.755 -0.6545 -0.2272 179.3633 -0.0045 179.5787 -179.681 -0.0978 0.0205 -179.5608 179.7517 0.1704 159.8925 -22.2363 -16.152 161.7192 -174.9678 6.1231 0.8926 -178.0166 177.2834 -1.1126 0.5886 -177.8074 -1.7143 178.667 177.3124 -2.3063 -161.895 19.9363 19.1522 -159.0165 -1.3076 179.2668 177.0174 -2.4082 1.008 -179.2389 -179.3803 0.3727 0.4911 -179.2598 179.9119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:15,6,18,19,16,17,8,9,10,11,5,7,12,14,13,20,4,1,2,3/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35O1OO1NC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5;s5;s7s8;s7s9;;s1s4s12;s12;s6;s12;s14;s16;s17s18;s2s3s14;s6;s6;s8;s9;s10;s11;s4;s15;s15;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.909119 0.000000 4.291168 2.236417 0.000000 2.308228 4.357697 2.761265 0.000000 5.211636 7.865976 6.099403 4.240991 0.000000 6.608875 9.263508 7.505071 5.745746 1.505008 0.000000 2.909787 5.426737 3.702693 1.436687 2.805734 4.310722 0.000000 5.257923 7.129131 5.170533 3.711561 1.404351 2.524478 2.422453 0.000000 4.145266 7.513067 5.975926 3.753315 1.402281 2.524182 2.417286 2.420585 0.000000 4.293480 5.891809 3.879885 2.428855 2.431169 3.808463 1.410588 1.393060 2.799569 0.000000 2.808120 6.354486 4.909649 2.492818 2.434020 3.811737 1.404165 2.804342 1.395332 2.440394 0.000000 2.378043 3.538069 3.136659 2.459015 6.615084 8.113434 3.835367 6.169551 5.891228 4.866586 4.504412 0.000000 1.218014 4.132625 3.239572 1.396413 5.207360 6.689761 2.516529 4.928932 4.402013 3.744866 3.010732 1.512961 0.000000 3.529889 2.356151 2.437019 3.144758 7.312539 8.809812 4.538131 6.672097 6.762619 5.311527 5.424805 1.402915 2.587458 0.000000 7.330335 10.302973 8.420992 6.443108 2.502177 1.528746 5.061651 3.339387 3.335604 4.561020 4.560823 8.778079 7.397274 9.582282 0.000000 2.920354 4.683642 4.475406 3.524950 7.495470 8.966306 4.806206 7.166421 6.650078 5.915808 5.271441 1.402768 2.467339 2.421107 9.474474 0.000000 4.694969 2.832573 3.505817 4.484839 8.690481 10.190657 5.902471 8.015396 8.133394 6.638076 6.780013 2.432777 3.855743 1.404143 10.918470 2.794582 0.000000 4.258059 4.943604 5.128697 4.749697 8.835086 10.316254 6.101491 8.419027 8.033074 7.118291 6.651722 2.430810 3.773117 2.797828 10.811694 1.397569 2.419036 0.000000 4.989162 4.180750 4.738364 5.140751 9.368474 10.871823 6.567036 8.795937 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6.772134 6.433016 4.292921 4.378465 8.955660 10.488748 9.475508 0.000000 5.851123 2.230126 3.824840 5.324460 9.520879 11.025056 6.717925 8.671370 9.085136 7.268975 7.762576 3.459775 4.877739 2.168492 11.719439 3.882366 1.092283 3.419860 2.166830 2.595964 11.318574 11.555717 9.225926 9.916119 6.747209 7.656243 4.770372 11.638451 12.803294 11.401559 4.975041 0.000000 4.649039 6.026882 6.338978 5.855010 9.806650 11.273034 7.096281 9.522459 8.833341 8.260152 7.445952 3.467072 4.610323 3.940450 11.820790 2.169187 3.425184 1.095210 2.182909 5.422195 11.928061 11.523848 10.418269 9.274645 8.290067 6.785016 6.058455 11.363510 12.898387 11.774257 2.509809 4.334765 0.000000 6.046999 4.657403 5.804017 6.421105 10.688387 12.207309 7.828370 10.088793 9.967893 8.706322 8.563536 3.976284 5.495533 3.464359 12.825492 3.436361 2.170153 2.186721 1.094696 4.627283 12.683637 12.609306 10.814755 10.617033 8.420624 8.154351 6.211934 12.545103 13.925406 12.619528 4.351183 2.497785 2.531278 0.000000 6.442476 0.995149 2.322586 4.867429 8.252746 9.623759 5.902258 7.117656 8.260255 5.856076 7.215405 4.532934 5.227070 3.259644 10.420824 5.698457 3.649468 5.927333 5.047979 1.953870 9.629899 10.288808 7.365620 9.258114 5.029714 7.531263 3.948323 10.630280 11.422722 9.990924 6.637732 3.156177 6.996028 5.622647 0.000000 0.8171546 0.1477806 0.1279127 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= 222 222 222 222 222 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9487 LenP2D= 30339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.21D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 218 219 219 220 220 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -897.576567932061 -897.705359321621 -0.128791389560 -897.804495489367 -0.099136167746 -896.879036433456 0.925459055911 -897.903051353949 -1.024014920493 -897.949423403216 -0.046372049268 -897.995068806739 -0.045645403522 -897.996921157863 -0.001852351124 -897.997307266257 -0.000386108393 -897.997360381423 -0.000053115166 -897.997365853847 -0.000005472425 -897.997311206442 0.000054647405 -897.997311352318 -0.000000145876 -897.997311446814 -0.000000094496 -897.997311564335 -0.000000117521 -897.997311589812 -0.000000025478 -897.997311590947 -0.000000001134 -897.997311590980 -0.000000000034 -897.997311591010 -0.000000000030 -897.997311591009 0.000000000001 -897.997311591 20 8.945507413592e+02 -4.951568787632e+03 1.730692655728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.72655055e-01 1.60066141e-01 -1.02678484e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013787005 -0.014979030 0.070309212 -0.019905833 0.020387598 0.010667082 0.059118948 0.001472104 -0.037312935 0.007317524 0.000629850 0.000285534 0.010190836 0.006123151 0.002963978 0.004970896 0.009882409 0.003804080 -0.020657209 -0.001446015 -0.007080267 0.002114836 0.001256631 -0.004208031 0.001634681 -0.000530313 0.001145101 -0.003900378 -0.000591237 -0.002676688 -0.004748849 -0.007501869 0.014818088 0.013541312 -0.004476934 -0.000934291 -0.010389272 0.013780940 -0.069299576 0.001374427 0.007362506 -0.004641162 0.005796990 -0.004641591 -0.001308562 0.001550419 -0.007805283 0.006829825 -0.008386920 0.006106971 -0.003228300 -0.002529703 -0.011050818 0.003748654 -0.011166870 0.000652688 -0.003727637 -0.040954245 -0.004505680 0.023471395 -0.000512142 -0.001707418 -0.000997291 -0.000641231 -0.002016692 -0.000661471 0.003059782 0.002416310 -0.003281849 0.002538298 -0.000441896 0.003819274 -0.003980832 0.001012159 -0.003947581 0.000729184 0.001827322 -0.003900740 -0.000631452 -0.000275523 0.007987797 -0.001997548 -0.003928649 0.003523960 0.007347225 0.000509885 0.000393777 -0.001661478 -0.000665189 -0.005572957 0.000826085 0.001157803 0.000541200 -0.000158180 0.001006898 -0.000170268 -0.001136014 -0.002456271 0.000535316 -0.002931208 -0.000305541 -0.000859413 0.000390916 -0.006259275 -0.001035256 0.070309212 0.014105946 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -898.015670176691 -898.015837563622 -0.000167386931 -898.015836874508 0.000000689114 -898.015916399884 -0.000079525375 -898.015912696574 0.000003703309 -898.015917031385 -0.000004334810 -898.015917036498 -0.000000005113 -898.015917072560 -0.000000036063 -898.015917073576 -0.000000001016 -898.015917073994 -0.000000000418 -898.015917074004 -0.000000000010 -898.015917074 11 8.936052019867e+02 -4.908621478566e+03 1.709796652886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.835635 -18.796306 -18.730994 -14.026839 -10.069538 -10.006584 -9.958118 -9.951181 -9.943485 -9.933282 -9.931625 -9.930355 -9.921006 -9.903344 -9.900407 -9.898033 -9.894514 -9.893870 -9.890240 -9.880641 -1.047296 -0.962730 -0.945286 -0.852052 -0.806043 -0.766876 -0.724265 -0.712076 -0.699768 -0.667873 -0.651855 -0.628539 -0.590268 -0.568058 -0.560135 -0.555491 -0.527986 -0.507747 -0.504276 -0.483369 -0.461118 -0.441319 -0.436036 -0.426085 -0.418800 -0.411381 -0.405160 -0.396797 -0.381877 -0.378318 -0.368045 -0.367170 -0.362564 -0.358226 -0.349932 -0.344443 -0.337709 -0.328634 -0.320390 -0.308574 -0.302474 -0.301261 -0.290262 -0.283788 -0.265489 -0.258383 -0.255235 -0.243506 -0.217995 -0.202698 -0.184298 -0.116875 -0.075882 -0.030537 -0.029357 -0.022434 0.014676 0.020389 0.087580 0.090293 0.098058 0.101649 0.109382 0.113331 0.115695 0.117930 0.123820 0.148454 0.148893 0.150465 0.155979 0.162345 0.165083 0.170107 0.175039 0.181161 0.186786 0.190267 0.197920 0.206928 0.209828 0.216286 0.232289 0.237518 0.245203 0.245957 0.258578 0.261844 0.266944 0.272621 0.274982 0.278810 0.281549 0.287212 0.302386 0.313656 0.320574 0.321033 0.323566 0.338546 0.341121 0.348211 0.350324 0.353904 0.357402 0.361100 0.370252 0.376473 0.378131 0.386358 0.392852 0.394878 0.396817 0.404918 0.411462 0.417643 0.425250 0.428617 0.436108 0.443978 0.451212 0.455286 0.463519 0.475398 0.481261 0.488307 0.505554 0.516176 0.526665 0.537695 0.544101 0.561413 0.579935 0.589651 0.596517 0.604783 0.612771 0.626473 0.639536 0.644523 0.651491 0.680881 0.692328 0.700946 0.725279 0.733772 0.759739 0.764183 0.779516 0.797865 0.808366 0.830712 0.876313 0.882711 0.899359 0.907017 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24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13250 0.85921 0.96933 0.86917 1.29658 1.05094 1.03342 0.44172 0.34807 0.28998 1.13235 0.85939 0.95335 0.89225 1.18989 1.05360 1.20574 0.41137 0.28736 0.44050 1.13247 0.85922 0.96474 0.87997 1.06019 1.24160 1.09245 0.22142 0.45106 0.40532 1.15914 0.83101 0.82392 0.76947 0.97164 1.08466 1.06673 0.13689 0.35192 0.27054 1.17442 0.81401 0.75721 0.39328 0.90241 0.81867 0.85347 -0.15266 0.02148 -0.09172 1.17426 0.81423 0.72180 0.68231 0.86194 0.90108 0.90919 0.11000 0.17335 0.18932 1.17439 0.81410 0.76383 0.32686 0.80921 0.86450 0.89823 -0.10475 0.04979 -0.04230 1.17439 0.81404 0.75102 0.54671 0.91684 0.83287 0.86346 0.08901 0.21889 0.17559 1.17439 0.81400 0.75023 0.56887 0.92069 0.82244 0.86740 0.09771 0.20336 0.19183 1.17435 0.81406 0.74728 0.56524 0.92511 0.83319 0.86650 0.12926 0.20684 0.19489 1.17436 0.81404 0.75216 0.55142 0.92463 0.83072 0.86645 0.04372 0.21111 0.17695 1.17443 0.81377 0.75164 0.54420 0.89483 0.86084 0.81195 -0.03237 -0.01629 0.09405 1.17449 0.81396 0.78137 0.29128 0.88642 0.79234 0.81666 0.08897 0.13818 0.09773 1.17432 0.81390 0.74765 0.48925 0.91694 0.85452 0.83792 -0.11491 0.02233 0.11570 1.17428 0.81438 0.72753 0.67693 0.90536 0.89204 0.89691 0.20214 0.18675 0.19525 1.17440 0.81397 0.75688 0.56694 0.92621 0.87419 0.80651 0.02159 0.17207 0.20001 1.17441 0.81398 0.75722 0.56109 0.90605 0.89217 0.80568 0.05623 0.12168 0.21902 1.17443 0.81409 0.75923 0.53930 0.92441 0.88038 0.79382 0.02223 0.14719 0.17304 1.17441 0.81413 0.75654 0.53145 0.94269 0.86588 0.80027 0.15078 0.04343 0.14840 1.17465 0.81379 0.80470 0.26838 0.81980 0.83914 0.77185 0.07552 0.12003 0.16529 0.51364 0.27977 0.51402 0.27650 0.51635 0.25383 0.51611 0.25445 0.51509 0.24616 0.50587 0.18551 0.46947 0.15488 0.51054 0.26567 0.51141 0.27425 0.51094 0.26843 0.50586 0.20019 0.51155 0.20930 0.51462 0.24429 0.51456 0.24403 0.46960 0.13694 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.290905 -0.425789 -0.308444 -0.465932 0.509423 -0.537477 0.446136 -0.382807 -0.410931 -0.456710 -0.345571 0.102942 0.118611 0.142379 -0.671574 -0.312784 -0.307528 -0.228120 -0.227951 0.146862 0.206587 0.209477 0.229812 0.229435 0.238748 0.308615 0.375648 0.223793 0.214345 0.220630 0.293956 0.279157 0.241092 0.241413 0.393462 0.00000 -1.06141117e+00 6.40384050e-01 -9.99385538e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6978 1.6277 -2.5402 4.0473 -88.7831 -110.4760 -117.4636 2.2781 4.2935 -7.1337 16.7911 -4.9018 -11.8894 2.2781 4.2935 -7.1337 -87.1476 56.3488 18.2741 -48.3376 -9.2342 7.4257 -17.0681 28.9131 -5.2133 12.1734 -8273.8121 -922.4163 -752.7905 94.6290 -96.5153 -151.7113 205.2624 -130.8529 267.5379 -1615.8603 -1636.0304 -247.5825 -39.1122 -37.1158 -86.0580 0 -898.0159171 9.661E-9 6.101E-6 12.4837765,-3.6443347,-8.8394417,1.693748,3.1921299,-5.3037131 C01 [X(C16H15N1O3)] -1.0614112 0.6403841 -0.9993855 @ 0.000006481 -0.000005958 -0.000004641 -0.000019538 0.000006193 0.000012078 0.000007814 -0.000002187 0.000003329 -0.000008269 0.000013702 -0.000001744 0.000006446 0.000001905 0.000008632 -0.000003744 0.000000985 -0.000005092 0.000001649 -0.000016853 -0.000000801 -0.000004863 0.000006924 -0.000000609 0.000000181 0.000000848 -0.000002038 0.000003981 -0.000000342 -0.000003645 -0.000004051 0.000003447 -0.000000663 0.000009060 0.000005398 -0.000002379 0.000003278 -0.000009605 0.000005980 -0.000008596 -0.000009888 -0.000016965 -0.000001195 0.000005495 -0.000001114 -0.000010590 -0.000004807 0.000006025 0.000006919 -0.000005169 -0.000001480 0.000001832 -0.000002945 -0.000007525 0.000000232 -0.000006059 -0.000001212 0.000005141 -0.000001531 0.000020331 -0.000000891 0.000001390 0.000008819 -0.000001152 -0.000003450 0.000000573 -0.000002389 0.000007917 0.000002027 -0.000000853 -0.000002441 0.000001655 -0.000001090 0.000004788 0.000002045 -0.000001365 -0.000006095 -0.000002990 0.000006037 0.000003011 -0.000001177 0.000000082 0.000006519 -0.000008847 0.000001950 0.000005954 -0.000000083 -0.000000199 0.000010580 -0.000001113 0.000006054 -0.000003819 -0.000004982 -0.000001565 0.000002818 0.000000365 0.000002559 -0.000004840 -0.000001336 0.000001219 -0.000004113 -0.000006334 -0.000000566 0.000002227 0.000004912 254.17609999999985 AuxInfo=1/0/N:15,6,18,19,16,17,8,9,10,11,5,7,12,14,13,20,4,1,2,3/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35O1OO1NC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5;s5;s7s8;s7s9;;s1s4s12;s12;s6;s12;s14;s16;s17s18;s2s3s14;s6;s6;s8;s9;s10;s11;s4;s15;s15;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000295108 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:15,6,18,19,16,17,8,9,10,11,5,7,12,14,13,20,4,1,2,3/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35O1OO1NC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5;s5;s7s8;s7s9;;s1s4s12;s12;s6;s12;s14;s16;s17s18;s2s3s14;s6;s6;s8;s9;s10;s11;s4;s15;s15;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23218.inp" -scrdir="/scratch/" chk=000295108-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 000295108 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000085 0.000028 0.120684 0.029073 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.163136e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1407.2037178358 230 540 230 71 71 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:15,6,18,19,16,17,8,9,10,11,5,7,12,14,13,20,4,1,2,3/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35O1OO1NC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5;s5;s7s8;s7s9;;s1s4s12;s12;s6;s12;s14;s16;s17s18;s2s3s14;s6;s6;s8;s9;s10;s11;s4;s15;s15;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.846017 0.000000 4.583114 2.288519 0.000000 2.334928 4.557569 2.661976 0.000000 5.329354 8.307056 6.124755 4.284390 0.000000 6.748360 9.742327 7.552266 5.805227 1.521760 0.000000 2.946343 5.750006 3.663419 1.422855 2.864135 4.385378 0.000000 5.342274 7.277879 5.057842 3.722710 1.420081 2.561359 2.456610 0.000000 4.242561 8.146665 6.071235 3.780387 1.417372 2.562500 2.445574 2.427411 0.000000 4.347706 5.941222 3.706703 2.420115 2.463071 3.858740 1.423685 1.406747 2.807087 0.000000 2.877954 6.989177 5.016223 2.516176 2.476062 3.870425 1.421507 2.828332 1.411044 2.453072 0.000000 2.419683 3.768083 3.145811 2.514390 6.729061 8.245368 3.882933 6.236339 6.000139 4.907741 4.602408 0.000000 1.277113 4.668531 3.324414 1.377487 5.284320 6.787250 2.513793 4.957446 4.474467 3.741362 3.069782 1.541505 0.000000 3.788299 2.408637 2.479782 3.202833 7.459371 8.976659 4.616163 6.727895 6.943467 5.330521 5.603905 1.445186 2.727010 0.000000 7.453638 10.535096 8.270581 6.523586 2.555434 1.553193 5.154825 3.371339 3.435857 4.607573 4.665082 8.918605 7.495154 9.680169 0.000000 2.683015 4.828499 4.533338 3.694667 7.682833 9.167902 4.937170 7.365703 6.772858 6.105564 5.368259 1.423012 2.445721 2.444844 9.774045 0.000000 4.862109 2.672254 3.649572 4.609108 8.880341 10.398951 6.028865 8.148749 8.325555 6.747918 6.962560 2.480557 3.973725 1.428681 11.076759 2.790230 0.000000 4.071985 4.967857 5.256669 4.957839 9.055034 10.549142 6.268753 8.666607 8.174546 7.360857 6.768097 2.486276 3.791831 2.845391 11.139928 1.406474 2.426293 0.000000 4.993606 4.065711 4.901673 5.336260 9.597452 11.115959 6.739210 9.018908 8.874377 7.644223 7.470889 2.881626 4.402520 2.477330 11.745260 2.437723 1.403903 1.412134 0.000000 4.574997 1.394979 1.265562 3.204165 7.120011 8.591917 4.455985 6.167299 6.878487 4.783826 5.681272 2.613379 3.349199 1.489276 9.336983 3.860520 2.457967 4.327329 3.779219 0.000000 7.444838 9.853420 7.703319 6.270076 2.166044 1.107324 4.887538 2.727695 3.404346 4.108366 4.599913 8.758162 7.357350 9.349891 2.179812 9.785793 10.778252 11.142350 11.600566 8.803569 0.000000 6.906371 10.350014 8.224698 6.292617 2.163729 1.106807 4.881163 3.425794 2.697512 4.601261 4.092970 8.633704 7.125258 9.465233 2.179897 9.460230 10.876439 10.859640 11.514761 9.186227 1.776630 0.000000 6.376732 7.661817 5.471664 4.585896 2.180544 2.767334 3.445571 1.097197 3.426221 2.166221 3.925472 7.069334 5.890627 7.404277 3.424427 8.266630 8.804030 9.521976 9.767426 6.666571 2.544028 3.763566 0.000000 4.675958 9.094867 7.080733 4.672692 2.174308 2.763969 3.433821 3.424425 1.097415 3.904467 2.163710 6.698208 5.157456 7.755810 3.531841 7.309027 9.099079 8.714177 9.532354 7.815329 3.722135 2.482708 4.337445 0.000000 4.852930 5.237311 2.997891 2.617584 3.454087 4.734682 2.183678 2.174421 3.904017 1.096956 3.446386 4.871223 3.992342 4.997163 5.404706 6.183023 6.367101 7.318315 7.402889 4.197823 4.817422 5.555924 2.492808 5.001385 0.000000 2.170005 7.168101 5.401454 2.766831 3.466359 4.748796 2.173445 3.919036 2.187269 3.438952 1.090760 4.306606 2.793111 5.497583 5.489075 4.817513 6.760700 6.219634 7.079434 5.849080 5.546332 4.797678 5.016134 2.506046 4.343717 0.000000 3.233240 3.740039 1.667215 1.039378 4.782793 6.275057 2.092798 3.933007 4.538026 2.528179 3.406569 2.623651 2.064852 2.814509 6.968949 3.979188 4.223221 5.065528 5.169973 2.417966 6.603373 6.878945 4.604463 5.513008 2.265307 3.784937 0.000000 7.063866 10.647443 8.392488 6.413126 2.820963 2.202907 5.096431 3.789590 3.262660 4.820861 4.424045 8.672777 7.237066 9.557431 1.105024 9.394846 10.920895 10.760810 11.471236 9.377871 3.104325 2.543006 4.092039 3.173251 5.698591 5.094331 6.968648 0.000000 8.493374 11.571305 9.312117 7.605747 3.513878 2.205670 6.222822 4.336928 4.387002 5.637719 5.685405 10.009059 8.572942 10.768268 1.105817 10.856933 12.169712 12.228841 12.843544 10.396979 2.517992 2.518779 4.240448 4.325862 6.401452 6.473903 8.043659 1.791437 0.000000 7.592843 10.163019 7.879679 6.390510 2.822917 2.203865 5.102251 3.169809 3.869806 4.350653 4.898444 8.796682 7.466161 9.442264 1.105232 9.723358 10.822189 11.046611 11.557143 9.001394 2.544100 3.104958 3.003639 4.218052 4.977865 5.807312 6.695211 1.783791 1.791001 0.000000 2.206070 5.810658 5.244426 3.844609 7.430221 8.860996 4.872330 7.312969 6.376447 6.170768 5.013776 2.143998 2.503681 3.421755 9.429337 1.093800 3.883192 2.179338 3.435023 4.744869 9.571070 9.058280 8.289401 6.772133 6.433015 4.292921 4.378465 8.955660 10.488748 9.475508 0.000000 5.851124 2.230126 3.824840 5.324460 9.520880 11.025056 6.717926 8.671371 9.085137 7.268976 7.762576 3.459776 4.877740 2.168492 11.719440 3.882366 1.092284 3.419860 2.166831 2.595965 11.318575 11.555717 9.225926 9.916119 6.747209 7.656244 4.770373 11.638451 12.803294 11.401559 4.975042 0.000000 4.649039 6.026882 6.338978 5.855011 9.806651 11.273034 7.096281 9.522459 8.833342 8.260153 7.445952 3.467072 4.610323 3.940450 11.820791 2.169187 3.425184 1.095211 2.182908 5.422195 11.928062 11.523848 10.418270 9.274645 8.290067 6.785017 6.058456 11.363510 12.898387 11.774258 2.509810 4.334765 0.000000 6.046999 4.657402 5.804016 6.421105 10.688387 12.207309 7.828370 10.088793 9.967893 8.706322 8.563536 3.976284 5.495533 3.464358 12.825492 3.436361 2.170153 2.186721 1.094696 4.627283 12.683637 12.609306 10.814754 10.617032 8.420623 8.154351 6.211934 12.545103 13.925406 12.619527 4.351183 2.497785 2.531278 0.000000 6.442477 0.995148 2.322586 4.867428 8.252746 9.623759 5.902258 7.117656 8.260255 5.856076 7.215405 4.532935 5.227070 3.259644 10.420825 5.698456 3.649468 5.927333 5.047979 1.953870 9.629900 10.288808 7.365620 9.258114 5.029714 7.531263 3.948323 10.630280 11.422722 9.990925 6.637732 3.156177 6.996028 5.622646 0.000000 C16H15NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:15,6,18,19,16,17,8,9,10,11,5,7,12,14,13,20,4,1,2,3/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35O1OO1NC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5;s5;s7s8;s7s9;;s1s4s12;s12;s6;s12;s14;s16;s17s18;s2s3s14;s6;s6;s8;s9;s10;s11;s4;s15;s15;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8171546 0.1477806 0.1279127 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= 11325 NPrTT= 58435 LenC2= 9487 LenP2D= 30339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.21D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 219 219 220 220 220 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -897.607560436781 -897.623036063387 -0.015475626606 -897.357525918983 0.265510144404 -897.697397711924 -0.339871792940 -897.937783710236 -0.240385998312 -897.999998910248 -0.062215200012 -898.010980857455 -0.010981947206 -898.015223999604 -0.004243142150 -898.015691348236 -0.000467348632 -898.015883707308 -0.000192359072 -898.015908542891 -0.000024835583 -898.015912648536 -0.000004105646 -898.015934430506 -0.000021781970 -898.015934304884 0.000000125623 -898.015934686434 -0.000000381550 -898.015934800483 -0.000000114048 -898.015934844606 -0.000000044124 -898.015934846375 -0.000000001769 -898.015934846482 -0.000000000107 -898.015934846510 -0.000000000028 -898.015934846545 -0.000000000035 -898.015934847 21 8.936050348354e+02 -4.908620972205e+03 1.709796284687e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036461. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 9.44D+02 1.65D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 2.12D+02 2.75D+00. 105 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 7.24D-01 8.81D-02. 105 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 4.59D-04 1.52D-03. 78 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 9.40D-08 2.19D-05. 14 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 9.96D-12 3.06D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 2.15D-15 5.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 514 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.447 -19.915 202.216 6.651 3.354 90.280 601.159 -55.230 456.466 14.424 21.920 142.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2407.800S 2018-04-16T19:55:00.000+02:00 -18.83563 -18.79630 -18.73099 -14.02685 -10.06954 -10.00659 -9.95812 -9.95119 -9.94349 -9.93329 -9.93163 -9.93036 -9.92101 -9.90336 -9.90041 -9.89804 -9.89452 -9.89387 -9.89024 -9.88064 -1.04729 -0.96273 -0.94529 -0.85206 -0.80605 -0.76688 -0.72427 -0.71208 -0.69977 -0.66788 -0.65186 -0.62854 -0.59027 -0.56806 -0.56014 -0.55549 -0.52799 -0.50775 -0.50428 -0.48337 -0.46112 -0.44132 -0.43604 -0.42609 -0.41880 -0.41138 -0.40516 -0.39680 -0.38188 -0.37832 -0.36805 -0.36717 -0.36257 -0.35823 -0.34994 -0.34445 -0.33771 -0.32864 -0.32039 -0.30858 -0.30247 -0.30126 -0.29026 -0.28379 -0.26549 -0.25839 -0.25524 -0.24351 -0.21800 -0.20270 -0.18431 -0.11688 -0.07589 -0.03054 -0.02937 -0.02244 0.01467 0.02039 0.08758 0.09029 0.09805 0.10164 0.10938 0.11332 0.11569 0.11793 0.12382 0.14845 0.14889 0.15046 0.15597 0.16234 0.16508 0.17011 0.17503 0.18114 0.18677 0.19025 0.19790 0.20691 0.20982 0.21627 0.23225 0.23750 0.24518 0.24593 0.25851 0.26182 0.26693 0.27258 0.27495 0.27879 0.28151 0.28720 0.30236 0.31362 0.32057 0.32098 0.32355 0.33856 0.34108 0.34823 0.35031 0.35389 0.35740 0.36109 0.37023 0.37646 0.37811 0.38635 0.39283 0.39486 0.39682 0.40492 0.41148 0.41763 0.42525 0.42859 0.43610 0.44395 0.45119 0.45528 0.46348 0.47538 0.48127 0.48831 0.50554 0.51616 0.52664 0.53772 0.54410 0.56141 0.57992 0.58964 0.59651 0.60478 0.61277 0.62649 0.63953 0.64452 0.65149 0.68096 0.69231 0.70096 0.72527 0.73378 0.75973 0.76415 0.77951 0.79788 0.80837 0.83072 0.87631 0.88270 0.89935 0.90701 0.92420 0.94700 0.95491 0.96395 0.96766 0.98288 0.99445 1.00379 1.02784 1.03097 1.05338 1.06357 1.07613 1.08626 1.09243 1.09638 1.12160 1.12265 1.12804 1.15072 1.16430 1.20153 1.24071 1.26482 1.29620 1.31937 1.35215 1.38627 1.46037 1.47114 1.50204 1.61757 1.70910 1.75004 22.25437 22.33783 22.46103 22.53215 22.54590 22.55408 22.58637 22.59071 22.59790 22.64750 22.65522 22.67257 22.67607 22.72719 22.75483 22.79460 31.54828 41.43723 41.52548 41.57531 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.290843 -0.425780 -0.308473 -0.465853 0.509365 -0.537490 0.446170 -0.382836 -0.410894 -0.456688 -0.345637 0.102867 0.118486 0.142333 -0.671581 -0.312823 -0.307519 -0.228101 -0.227914 0.146922 0.206588 0.209490 0.229839 0.229470 0.238766 0.308618 0.375671 0.223789 0.214349 0.220634 0.293967 0.279162 0.241101 0.241388 0.393458 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C C C C C C C C -0.290843 -0.032322 -0.308473 -0.090182 0.509365 -0.121412 0.446170 -0.152997 -0.181424 -0.217922 -0.037019 0.102867 0.118486 0.142333 -0.012809 -0.018857 -0.028358 0.013001 0.013474 0.146922 0.00000 1.09538701e+00 1.10475695e+00 3.39238024e-01 3.54447214e+02 -1.99150568e+01 2.02216082e+02 6.65050428e+00 3.35373344e+00 9.02799351e+01 -4.5022 -0.0008 -0.0006 -0.0005 2.9177 7.0221 24.2190 27.3452 31.9043 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7984 27.3222 31.8249 63.7153 71.0217 74.8050 107.4966 133.6179 180.4408 196.8391 210.1264 241.9660 261.7784 281.5176 333.1381 376.6336 394.3787 402.1608 405.4288 409.8478 431.4287 467.3663 507.6552 546.8963 564.0100 601.7086 616.3290 632.4259 644.7713 674.0317 702.7069 726.1532 744.7363 769.7176 778.6762 785.2506 794.4940 825.5483 831.0176 863.6804 864.9849 915.7341 926.2682 958.9177 967.3563 991.0682 992.1199 1009.3491 1015.1867 1016.8278 1043.5044 1049.4522 1062.3402 1085.5995 1124.1668 1133.2701 1154.3673 1181.9976 1189.7089 1218.9873 1225.5274 1243.3290 1268.9529 1283.0859 1313.4994 1316.0761 1325.0120 1371.6739 1381.3319 1387.9325 1412.7887 1418.0299 1467.5549 1471.6681 1473.4095 1488.7473 1506.7975 1546.1411 1561.5722 1575.6869 1594.7654 1606.3505 1624.7428 1652.4990 2977.5172 2984.7356 3035.6177 3075.7973 3082.8531 3113.1763 3121.5785 3137.4900 3140.3239 3158.5019 3171.6495 3187.7292 3196.6814 3198.0177 3524.5336 3.0116 5.1027 4.4579 5.7028 5.2650 5.0549 4.6804 5.1454 4.1749 3.1960 1.9047 3.0217 5.1764 3.7959 3.7205 4.2976 4.5638 5.9526 5.7105 3.0062 4.0401 4.5556 4.7078 4.0642 3.0388 1.3073 4.6083 6.6314 5.6802 4.2589 3.3040 4.2726 3.4946 4.9183 4.2364 1.1830 1.5604 3.6967 1.6210 1.4164 4.6206 1.4221 1.2097 1.3415 2.3793 1.3395 1.3741 2.8325 1.3814 5.3591 1.7328 2.4646 2.0369 2.8782 1.5852 1.4862 1.9169 1.0706 1.1292 2.1621 3.5373 1.2593 1.8685 1.9371 1.5157 1.4981 2.5726 9.0260 4.9212 1.2122 2.6389 2.4366 2.4106 1.0440 1.0711 1.0930 2.6904 4.8252 5.1009 6.7938 5.8845 5.9975 6.4538 1.7260 1.0350 1.0598 1.1016 1.1000 1.1012 1.0872 1.0908 1.0969 1.0869 1.0919 1.0956 1.0963 1.0863 1.0934 1.0641 0.0010 0.0022 0.0027 0.0136 0.0156 0.0167 0.0319 0.0541 0.0801 0.0730 0.0495 0.1042 0.2090 0.1772 0.2433 0.3592 0.4182 0.5672 0.5530 0.2975 0.4431 0.5863 0.7148 0.7162 0.5695 0.2789 1.0314 1.5627 1.3913 1.1400 0.9613 1.3274 1.1420 1.7168 1.5134 0.4298 0.5803 1.4844 0.6595 0.6225 2.0369 0.7026 0.6115 0.7268 1.3118 0.7752 0.7969 1.7002 0.8388 3.2647 1.1117 1.5993 1.3544 1.9985 1.1803 1.1246 1.5050 0.8813 0.9417 1.8928 3.1302 1.1470 1.7727 1.8789 1.5407 1.5288 2.6611 10.0057 5.5325 1.3758 3.1033 2.8868 3.0589 1.3322 1.3700 1.4273 3.5989 6.7962 7.3286 9.9381 8.8177 9.1180 10.0377 2.7769 5.4062 5.5629 5.9808 6.1316 6.1662 6.2083 6.2622 6.3621 6.3152 6.4181 6.4931 6.5635 6.5402 6.5885 7.7883 0.0863 2.3563 0.4589 0.7330 0.5350 0.9829 2.5521 1.1823 2.1889 0.9284 0.4840 3.1591 0.8050 1.0755 9.0437 0.2925 1.7658 10.8219 5.8016 0.6959 9.9941 1.7192 5.3112 14.4323 30.7396 94.3607 57.3013 0.5167 9.9327 0.7679 97.2780 2.2981 1.0576 4.1058 6.3285 2.9579 43.0007 3.1309 12.5944 27.8662 35.8175 0.9966 105.6723 28.3117 7.4161 0.6673 9.2257 1.5481 2.5280 215.6258 8.3371 7.9093 25.4487 64.4819 58.9554 3.6139 103.5625 4.6382 1.7112 0.4416 11.4544 0.2983 9.0669 7.7359 3.7570 19.5023 93.7048 19.5796 47.7804 9.6227 12.1285 6.8097 56.8527 14.2413 1.5541 6.4936 105.3155 296.9518 42.6472 38.0153 345.0791 28.3189 10.8095 23.3291 49.7221 48.7780 8.7037 73.5768 39.3955 18.1141 31.7312 12.0705 5.4349 9.5796 13.8241 11.4342 420.4272 70.2711 64.5309 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.03 0.01 0.00 0.04 0.16 -0.03 -0.01 -0.02 0.00 -0.01 -0.06 -0.01 -0.06 -0.01 -0.01 -0.07 0.02 0.00 -0.03 -0.05 -0.01 -0.04 -0.08 0.00 -0.07 0.04 -0.01 -0.02 -0.10 0.00 -0.05 0.02 0.00 0.00 -0.03 0.00 -0.01 -0.02 -0.01 0.01 0.02 0.03 0.27 0.10 0.02 0.00 -0.06 -0.01 0.02 0.03 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