Gaussian 09 GINC-KIMIK2025 CBGUSER 000264724 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.20889999999986 0 1 AuxInfo=1/0/N:14,9,7,8,10,17,15,16,11,12,13,5,6,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:33SONN2N2N2CCCCC3C3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s4;s3s5s11;s1s6s11;s9;s3s4;s2s3;s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s16;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22154.inp" -scrdir="/scratch/" chk=000264724.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264724 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 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 14 14 14 15 16 16 17 10 13 16 33 12 15 16 11 15 12 17 13 17 8 9 18 19 10 20 21 14 22 23 24 25 12 13 26 27 28 29 30 31 32 1.8229 1.7366 1.4151 0.9861 1.4019 1.4371 1.4768 1.4059 1.3355 1.3704 1.3572 1.3528 1.3804 1.5371 1.535 1.1073 1.1073 1.5223 1.1101 1.1101 1.5268 1.1079 1.1079 1.1074 1.1074 1.448 1.4119 1.096 1.0961 1.096 1.0835 1.1139 1.1135 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 10 16 12 12 15 11 12 13 8 8 8 9 9 18 7 7 7 10 10 20 7 7 7 14 14 22 1 1 1 8 8 24 4 4 12 3 3 5 1 1 6 9 9 9 26 26 27 3 3 4 2 2 2 3 3 30 5 5 6 1 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 13 33 15 16 16 15 17 17 9 18 19 18 19 19 10 20 21 20 21 21 14 22 23 22 23 23 8 24 25 24 25 25 12 13 13 5 11 11 6 11 11 26 27 28 27 28 28 4 29 29 3 30 31 30 31 31 6 32 32 104.2544 111.7566 105.8287 126.108 127.8508 106.1163 113.6186 119.0609 111.3023 110.0093 110.0108 109.7998 109.8007 105.7701 110.5265 109.4167 109.4186 110.7391 110.7374 105.8893 111.6015 109.925 109.9257 109.6998 109.6995 105.826 105.8414 110.1832 110.1824 112.2601 112.2592 106.169 109.6407 134.1595 116.1998 129.6977 105.9257 124.3745 120.1376 119.7277 120.1346 111.6737 111.674 111.1495 107.38 107.3647 107.363 112.4649 121.1568 126.3781 109.4527 111.1338 103.534 109.567 110.5521 112.4538 126.6103 117.2887 116.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 33 33 33 15 15 16 16 12 12 16 16 12 12 12 15 15 15 15 15 11 11 17 17 12 12 17 17 13 13 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 4 4 13 13 4 4 12 12 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 10 10 10 13 13 16 16 16 12 12 12 12 15 15 15 15 16 16 16 16 16 16 11 11 15 15 12 12 17 17 13 13 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 8 24 25 6 11 3 30 31 5 11 5 11 4 29 4 29 2 30 31 2 30 31 12 13 3 29 3 11 6 32 1 11 5 32 10 20 21 10 20 21 10 20 21 14 22 23 14 22 23 14 22 23 1 24 25 1 24 25 1 24 25 26 27 28 26 27 28 26 27 28 3 5 3 5 1 6 1 6 179.9969 -58.4134 58.4086 -0.121 179.9064 68.2518 -52.9009 -173.8462 -179.0582 1.4568 -4.0302 176.4848 -1.5602 178.5677 -176.4727 3.6553 -99.5068 22.5896 147.0725 74.4315 -163.4721 -38.9892 0.034 179.9565 0.9367 -179.1993 -179.0513 0.3486 -0.0804 179.989 -179.9756 -0.0031 -0.089 179.8423 -179.9886 57.8101 -57.7881 58.0785 -64.1229 -179.721 -58.0534 179.7452 64.1471 179.9898 -58.0608 58.0403 -57.9558 63.9936 -179.9053 57.9329 179.8823 -64.0166 -179.9735 59.7835 -59.7319 -58.5514 -178.7944 61.6903 58.6031 -61.6399 178.8447 -60.1628 60.0907 179.963 177.758 -61.9885 57.8838 61.9171 -177.8294 -57.9571 -0.9777 179.5024 179.0842 -0.4357 0.2935 -179.6791 -179.7878 0.2396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 181 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47990 LenC2= 7795 LenP2D= 24625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.87D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00246 0.00274 0.00303 0.00411 0.00469 0.00799 0.01220 0.01412 0.01667 0.01732 0.01976 0.02076 0.02234 0.02510 0.03463 0.03505 0.03661 0.04201 0.04764 0.04791 0.04818 0.04850 0.05047 0.05134 0.05324 0.05499 0.05554 0.06897 0.07648 0.08124 0.08313 0.08365 0.10803 0.11664 0.12065 0.12194 0.12225 0.13595 0.14680 0.14957 0.15912 0.16000 0.16010 0.16026 0.17686 0.19048 0.20751 0.21628 0.21899 0.22098 0.22609 0.22894 0.23416 0.24530 0.24983 0.25287 0.25430 0.26154 0.28916 0.29068 0.29541 0.29914 0.31774 0.31967 0.32395 0.32594 0.32603 0.32824 0.32826 0.32867 0.32887 0.32908 0.33097 0.33436 0.33648 0.34122 0.34130 0.34398 0.34815 0.35621 0.36851 0.38304 0.41779 0.43005 0.44343 0.45606 0.47581 0.49456 0.51375 0.52880 0.53427 0.55215 RFO step: Lambda=-1.88788066D-08. 1 2 0.00046836 0.00000017 0.00000014 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 3.59684 3.40412 2.71936 1.89169 2.63008 2.65466 2.80815 2.66151 2.54500 2.57866 2.58151 2.58624 2.58670 2.92605 2.92205 2.09703 2.09696 2.90379 2.09407 2.09424 2.91757 2.09554 2.09566 2.08167 2.08166 2.69864 2.68671 2.09071 2.09077 2.08885 2.05658 2.09605 2.07954 2.06585 1.75512 1.88139 1.85139 2.13642 2.29537 1.81965 1.95029 2.08648 1.96655 1.91182 1.91108 1.90690 1.90665 1.85765 1.94430 1.90803 1.90715 1.91939 1.91854 1.86468 1.96821 1.90579 1.90544 1.91314 1.91195 1.85590 1.89770 1.86988 1.87144 1.96373 1.96421 1.89235 1.92418 2.34239 2.01655 2.21515 1.85052 2.21718 2.09921 2.10661 2.07736 1.93713 1.93817 1.94470 1.87864 1.88130 1.88116 1.97896 2.12969 2.17453 1.94062 1.94894 1.87461 1.87936 1.89654 1.92353 2.21833 2.03685 2.02800 -3.12487 -0.99825 1.03020 -0.00585 3.13770 1.04469 -1.05487 3.11754 -3.10507 0.01029 0.03976 -3.12806 -0.01288 3.13253 3.12505 -0.01272 -0.85904 1.28119 -2.91868 2.28671 -1.85624 0.22707 -0.00246 3.12535 0.00944 -3.13609 3.13009 0.02009 -0.00569 3.14157 -3.13263 0.00704 -0.00727 3.12868 3.14116 1.01627 -1.01880 1.01465 -1.11024 3.13788 -1.01636 -3.14125 1.10687 3.13491 -1.01696 1.00538 -1.01898 1.11233 3.13467 1.00674 3.13805 -1.12280 3.12899 1.06058 -1.08355 -1.03590 -3.10432 1.03474 1.01239 -1.05602 3.08304 -1.04328 1.04579 -3.14007 3.11273 -1.08138 1.01595 1.08258 -3.11154 -1.01421 -0.00512 3.11020 -3.13577 -0.02044 0.01760 -3.12206 -3.13833 0.00520 0.00001 0.00000 -0.00004 -0.00005 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00003 0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00007 0.00003 -0.00004 0.00000 0.00007 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00002 -0.00001 0.00000 0.00002 -0.00011 0.00001 -0.00008 0.00007 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 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 0.00001 -0.00009 0.00003 0.00007 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00012 0.00002 -0.00072 -0.00069 -0.00072 -0.00002 -0.00005 0.00023 0.00021 0.00005 0.00000 -0.00023 -0.00029 0.00097 0.00095 0.00093 0.00129 0.00127 0.00125 0.00000 -0.00002 -0.00003 0.00003 0.00000 0.00003 -0.00005 -0.00005 -0.00004 0.00006 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 0.00004 0.00002 0.00001 0.00003 0.00003 0.00001 0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00005 0.00002 0.00005 -0.00005 0.00003 -0.00007 0.00006 0.00001 -0.00005 -0.00006 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00004 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00004 -0.00005 -0.00004 0.00002 0.00007 -0.00004 0.00001 0.00002 -0.00003 0.00006 0.00006 0.00004 0.00012 -0.00010 0.00014 0.00012 0.00023 0.00006 0.00006 0.00017 0.00017 0.00001 0.00002 -0.00012 -0.00011 -0.00023 -0.00025 -0.00025 -0.00009 -0.00011 -0.00011 0.00011 0.00002 -0.00007 -0.00008 0.00007 0.00006 0.00000 -0.00011 -0.00008 0.00014 -0.00011 0.00000 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00004 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00013 -0.00013 -0.00014 -0.00013 -0.00013 -0.00014 -0.00013 -0.00012 -0.00014 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00011 -0.00010 -0.00003 -0.00003 0.00024 0.00002 0.00014 -0.00007 0.00004 0.00000 -0.00012 -0.00003 -0.00003 0.00000 0.00003 -0.00001 0.00002 0.00006 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00000 0.00003 -0.00013 -0.00002 -0.00010 0.00011 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00004 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2.09424 2.91758 2.09553 2.09566 2.08167 2.08166 2.69865 2.68671 2.09070 2.09076 2.08884 2.05657 2.09608 2.07955 2.06585 1.75514 1.88126 1.85137 2.13633 2.29548 1.81966 1.95029 2.08647 1.96655 1.91182 1.91108 1.90689 1.90665 1.85766 1.94428 1.90804 1.90715 1.91937 1.91854 1.86469 1.96822 1.90578 1.90543 1.91315 1.91195 1.85591 1.89773 1.86988 1.87142 1.96372 1.96422 1.89233 1.92414 2.34240 2.01657 2.21514 1.85056 2.21715 2.09921 2.10661 2.07736 1.93712 1.93817 1.94470 1.87864 1.88131 1.88117 1.97896 2.12966 2.17455 1.94056 1.94891 1.87465 1.87940 1.89662 1.92346 2.21833 2.03688 2.02796 -3.12479 -0.99816 1.03026 -0.00561 3.13762 1.04412 -1.05544 3.11705 -3.10504 0.01030 0.04016 -3.12769 -0.01283 3.13255 3.12470 -0.01311 -0.85831 1.28189 -2.91800 2.28791 -1.85508 0.22822 -0.00235 3.12535 0.00934 -3.13615 3.13017 0.02018 -0.00573 3.14141 -3.13275 0.00723 -0.00737 3.12870 3.14113 1.01627 -1.01883 1.01462 -1.11024 3.13785 -1.01639 -3.14126 1.10683 3.13493 -1.01694 1.00540 -1.01896 1.11235 3.13469 1.00677 3.13808 -1.12277 3.12889 1.06047 -1.08365 -1.03601 -3.10444 1.03463 1.01229 -1.05613 3.08294 -1.04329 1.04577 -3.14009 3.11273 -1.08139 1.01594 1.08256 -3.11156 -1.01423 -0.00520 3.11010 -3.13575 -0.02045 0.01788 -3.12209 -3.13816 0.00506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.002979 0.000468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.955340e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 14 14 14 15 16 16 17 10 13 16 33 12 15 16 11 15 12 17 13 17 8 9 18 19 10 20 21 14 22 23 24 25 12 13 26 27 28 29 30 31 32 1.9034 1.8014 1.439 1.001 1.3918 1.4048 1.486 1.4084 1.3468 1.3646 1.3661 1.3686 1.3688 1.5484 1.5463 1.1097 1.1097 1.5366 1.1081 1.1082 1.5439 1.1089 1.109 1.1016 1.1016 1.4281 1.4217 1.1064 1.1064 1.1054 1.0883 1.1092 1.1004 1.0932 -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|-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 A59 10 16 12 12 15 11 12 13 8 8 8 9 9 18 7 7 7 10 10 20 7 7 7 14 14 22 1 1 1 8 8 24 4 4 12 3 3 5 1 1 6 9 9 9 26 26 27 3 3 4 2 2 2 3 3 30 5 5 6 1 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 13 33 15 16 16 15 17 17 9 18 19 18 19 19 10 20 21 20 21 21 14 22 23 22 23 23 8 24 25 24 25 25 12 13 13 5 11 11 6 11 11 26 27 28 27 28 28 4 29 29 3 30 31 30 31 31 6 32 32 100.5607 107.7957 106.0769 122.408 131.5148 104.2581 111.7432 119.5465 112.6751 109.5392 109.4969 109.2573 109.2429 106.4353 111.3999 109.3221 109.2715 109.9727 109.9242 106.8381 112.7701 109.1939 109.1735 109.6151 109.5466 106.3355 108.7304 107.1365 107.2258 112.5132 112.5407 108.4234 110.2472 134.2091 115.5397 126.9189 106.0271 127.0351 120.2758 120.7001 119.024 110.9891 111.0492 111.4232 107.638 107.7907 107.7828 113.386 122.0223 124.5913 111.1891 111.6659 107.4074 107.6794 108.6635 110.2099 127.1007 116.7028 116.1958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 10 10 33 33 33 15 15 16 16 12 12 16 16 12 12 12 15 15 15 15 15 11 11 17 17 12 12 17 17 13 13 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 4 4 13 13 4 4 12 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 10 10 10 13 13 16 16 16 12 12 12 12 15 15 15 15 16 16 16 16 16 16 11 11 15 15 12 12 17 17 13 13 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 8 24 25 6 11 3 30 31 5 11 5 11 4 29 4 29 2 30 31 2 30 31 12 13 3 29 3 11 6 32 1 11 5 32 10 20 21 10 20 21 10 20 21 14 22 23 14 22 23 14 22 23 1 24 25 1 24 25 1 24 25 26 27 28 26 27 28 26 27 28 3 5 3 5 1 6 1 -179.0418 -57.1957 59.0262 -0.3352 179.7771 59.8564 -60.4399 178.6219 -177.9076 0.5895 2.2783 -179.2247 -0.738 179.481 179.0524 -0.7286 -49.2195 73.4067 -167.2282 131.019 -106.3548 13.0103 -0.1407 179.0694 0.5407 -179.6849 179.3412 1.1509 -0.326 179.9984 -179.4865 0.4031 -0.4167 179.2603 179.9753 58.2281 -58.3727 58.135 -63.6121 179.787 -58.233 -179.9802 63.419 179.6172 -58.2676 57.6039 -58.3833 63.732 179.6035 57.6817 179.797 -64.3315 179.2781 60.7668 -62.0827 -59.3529 -177.8642 59.2863 58.0059 -60.5054 176.6451 -59.7757 59.9194 -179.9128 178.3465 -61.9584 58.2094 62.027 -178.2779 -58.1101 -0.2936 178.2012 -179.6661 -1.1714 1.0082 -178.8809 -179.8131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.20889999999986 AuxInfo=1/0/N:14,9,7,8,10,17,15,16,11,12,13,5,6,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:33SONN2N2N2CCCCC3C3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s4;s3s5s11;s1s6s11;s9;s3s4;s2s3;s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s16;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.037888 0.000000 4.995863 2.361270 0.000000 3.290682 4.310574 2.305500 0.000000 4.584931 3.882011 2.509480 3.645204 0.000000 2.684190 5.918322 4.111463 3.764855 2.445809 0.000000 4.092008 10.848519 8.900944 7.382193 7.755792 5.314780 0.000000 2.674955 9.617974 7.625535 5.947477 6.789945 4.432725 1.537145 0.000000 5.204691 12.128388 10.159829 8.452515 9.195378 6.771518 1.535017 2.536431 0.000000 1.822869 8.360284 6.393207 5.009372 5.321692 2.926187 2.514231 1.522337 3.881394 0.000000 2.727866 4.394618 2.275097 1.405940 2.493120 2.396091 6.649980 5.351288 7.886466 4.157403 0.000000 4.045155 3.355423 1.401871 2.332824 1.370414 2.733436 7.726646 6.552257 9.060750 5.214265 1.448039 0.000000 1.736638 5.606490 3.587438 2.595393 2.848397 1.352755 5.323318 4.125011 6.633927 2.810287 1.411929 2.428104 0.000000 6.560273 13.364585 11.429553 9.842851 10.247067 7.801262 2.532389 3.896657 1.526792 5.046619 9.172320 10.258148 7.855234 0.000000 4.572389 3.203689 1.437055 1.335482 3.614286 4.523313 8.648831 7.244288 9.762477 6.221149 2.191479 2.264810 3.590323 11.132506 0.000000 6.443348 1.415116 1.476838 3.728089 3.151563 5.256349 10.273161 9.045099 11.572439 7.758975 3.715565 2.566405 4.951759 12.805513 2.617382 0.000000 3.964631 5.156321 3.644937 4.111508 1.357158 1.380423 6.614098 5.804814 8.098749 4.290293 2.732155 2.282589 2.355765 9.058667 4.476088 4.481968 0.000000 4.417055 10.805175 9.012565 7.641944 7.696266 5.275675 1.107301 2.180308 2.175754 2.747380 6.809585 7.785442 5.451897 2.764578 8.864375 10.332637 6.500934 0.000000 4.417293 11.024252 9.007030 7.642545 7.696099 5.276363 1.107302 2.180327 2.175767 2.747202 6.809289 7.784060 5.452000 2.764411 8.864254 10.338156 6.501561 1.765983 0.000000 2.841848 9.618290 7.749883 5.935227 7.127928 4.876231 2.174788 1.110112 2.759826 2.178701 5.499774 6.769433 4.399229 4.181571 7.246109 9.182604 6.238757 2.539571 3.095000 0.000000 2.842314 9.864736 7.743584 5.936084 7.127992 4.877233 2.174807 1.110104 2.759677 2.178673 5.499558 6.768033 4.399544 4.181376 7.246060 9.189010 6.239681 3.094996 2.539780 1.771851 0.000000 5.287595 12.121540 10.246510 8.437499 9.441227 7.064333 2.177801 2.768297 1.107890 4.179458 7.981641 9.212361 6.802092 2.167697 9.757030 11.672990 8.409333 2.540090 3.094193 2.527241 3.085121 0.000000 5.287603 12.317248 10.241475 8.437829 9.441007 7.064777 2.177809 2.768144 1.107889 4.179242 7.981222 9.211059 6.802037 2.167692 9.756714 11.677729 8.409765 3.094189 2.540268 3.085131 2.526915 1.767574 0.000000 2.437668 8.540712 6.492244 5.342234 5.188743 2.812689 2.791447 2.195712 4.219226 1.107423 4.361596 5.251343 3.001849 5.214197 6.471561 7.796697 4.072514 3.114050 2.562777 3.115729 2.563045 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5.675746 13.645365 2.779435 1.100444 5.383655 11.107534 11.118298 9.981737 9.993425 12.513869 12.518481 8.520266 8.494665 13.719996 13.718403 14.577661 2.696581 1.812346 0.000000 4.852055 4.730347 4.531960 5.206386 2.098429 2.095211 6.738763 6.225127 8.283256 4.711572 3.826472 3.258663 3.331288 9.050109 5.477162 5.064959 1.093201 6.493438 6.485861 6.760723 6.751590 8.690943 8.684366 4.305011 4.321845 8.905372 8.914237 10.131344 6.530118 5.101945 6.128798 0.000000 6.568224 1.001037 2.590319 4.658460 2.186387 4.562065 9.827958 8.894942 11.304485 7.402797 4.012869 2.628533 4.810091 12.324038 3.948102 1.988312 3.427899 9.655830 9.775562 9.153275 9.278553 11.506702 11.604199 7.277272 7.109717 12.322766 12.233027 13.349200 4.594307 2.375582 2.883469 3.802937 0.000000 1.4475273 0.1355997 0.1252505 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= 193 194 194 194 194 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47990 LenC2= 7790 LenP2D= 24584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.94D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1119.70873389085 -1119.71833029846 -0.009596407604 -1119.96698513542 -0.248654836966 -1119.98547014710 -0.018485011680 -1120.01459439529 -0.029124248185 -1120.01853981814 -0.003945422857 -1120.01885703108 -0.000317212936 -1120.01888715098 -0.000030119899 -1120.01889093909 -0.000003788115 -1120.01906591086 -0.000174971763 -1120.01906581462 0.000000096237 -1120.01906603460 -0.000000219976 -1120.01906617642 -0.000000141826 -1120.01906618418 -0.000000007755 -1120.01906618514 -0.000000000965 -1120.01906618522 -0.000000000074 -1120.01906618522 0.000000000000 -1120.01906619 17 1.115897789041e+03 -5.125514843881e+03 1.640649825481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.06730942e-02 -5.03296291e-01 -1.03575109e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003388980 0.033691299 0.001191278 0.017595508 0.002897931 0.023200289 -0.007532780 0.005006748 -0.007040923 -0.006514292 0.006421634 0.001614417 0.013149419 0.004126496 -0.000531045 0.005589300 -0.019855297 -0.000989213 0.000267136 0.003038608 0.000043558 -0.006949834 0.000809709 0.000346788 -0.000795359 0.000932752 0.000077636 -0.007269341 -0.019277542 -0.000324141 0.027756578 -0.004842272 -0.000728707 -0.016310229 0.001005247 -0.001820019 0.011940989 -0.004488091 -0.000503678 -0.006072740 0.001511188 0.000275146 0.002781438 -0.022666517 -0.003744259 -0.003092951 0.002768949 -0.007926464 -0.008564857 0.003250861 0.000797300 -0.000119870 0.000080119 0.001923183 -0.000225214 0.000197065 -0.001877590 0.000714235 -0.001641664 -0.000167578 0.000770375 -0.001642259 0.000001482 0.000966511 -0.000238898 0.000949464 0.000893029 -0.000192245 -0.001059961 0.000571371 0.003389329 0.001001505 0.000522701 0.003458278 -0.000809651 0.000468885 -0.003459069 -0.005750672 0.000930536 -0.003838104 0.005448183 -0.005958937 0.003023446 0.000346530 0.001294359 0.002832700 0.000111757 -0.005311585 0.006791553 -0.004278175 -0.008213038 -0.006554696 -0.000895030 0.001287480 0.006140435 0.000149847 -0.001179843 -0.002677694 0.000968741 0.033691299 0.007608713 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1120.03048071717 -1120.03053197866 -0.000051261484 -1120.03052855113 0.000003427522 -1120.03053286996 -0.000004318827 -1120.03068110105 -0.000148231089 -1120.03068090608 0.000000194970 -1120.03068116789 -0.000000261809 -1120.03068129594 -0.000000128053 -1120.03068131330 -0.000000017360 -1120.03068131365 -0.000000000344 -1120.03068131365 -0.000000000010 -1120.03068131364 0.000000000014 -1120.03068131 12 1.115590685181e+03 -5.118657600746e+03 1.637287557864e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.101725 -18.775955 -14.081149 -14.030206 -14.017464 -14.016967 -10.011058 -9.992978 -9.991942 -9.987396 -9.980682 -9.957286 -9.927796 -9.903499 -9.896412 -9.893860 -9.883049 -7.702912 -5.725922 -5.720296 -5.713246 -0.982779 -0.947877 -0.915301 -0.851262 -0.821969 -0.750745 -0.729998 -0.706528 -0.675375 -0.660338 -0.621413 -0.605952 -0.594308 -0.550288 -0.531919 -0.521849 -0.518451 -0.489883 -0.479462 -0.458303 -0.433604 -0.431775 -0.424032 -0.415607 -0.396906 -0.395741 -0.394306 -0.374093 -0.365582 -0.358020 -0.344743 -0.329532 -0.328349 -0.311561 -0.300894 -0.299672 -0.289878 -0.281656 -0.279658 -0.278455 -0.256953 -0.252113 -0.250279 -0.238619 -0.218195 -0.206803 -0.089583 -0.058711 -0.026121 -0.003700 0.027984 0.047369 0.077197 0.080317 0.085225 0.088994 0.092471 0.096652 0.102769 0.116737 0.128791 0.133332 0.134301 0.143179 0.145303 0.159748 0.166241 0.169113 0.174613 0.180622 0.181113 0.189476 0.193770 0.194424 0.207122 0.216133 0.217630 0.225666 0.237797 0.238793 0.244003 0.250733 0.257388 0.261319 0.270331 0.273271 0.277039 0.284315 0.289117 0.290990 0.303554 0.305148 0.311862 0.322248 0.324379 0.333763 0.344458 0.346463 0.356676 0.363081 0.373581 0.383820 0.390395 0.405145 0.418100 0.424338 0.430447 0.444601 0.462703 0.477448 0.487370 0.491466 0.497455 0.499480 0.544311 0.557196 0.563630 0.571636 0.589034 0.597776 0.604032 0.614168 0.628046 0.648826 0.653502 0.665990 0.696675 0.739505 0.745116 0.763959 0.792694 0.808038 0.820910 0.838456 0.853422 0.855697 0.865957 0.877714 0.905076 0.928498 0.943569 0.968992 0.982930 0.994351 1.003839 1.006021 1.031567 1.057763 1.073718 1.079101 1.085827 1.099450 1.124675 1.132404 1.134336 1.142471 1.149279 1.168663 1.190929 1.202308 1.210166 1.298859 1.367471 1.417449 1.424734 1.457667 1.479053 1.617070 5.118986 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|33 H 1S|2S 0.74108 1.22729 0.97857 1.00680 1.08830 0.85684 1.78870 1.79701 1.80893 0.21200 0.21090 0.20935 0.57973 0.68405 0.83190 0.28182 0.53956 0.87655 1.13234 0.85949 0.94726 0.90496 1.21543 1.08194 1.14651 0.45369 0.28926 0.39640 1.15924 0.83094 0.83449 0.69766 0.98213 0.98046 1.12108 0.07605 0.07230 0.41576 1.15986 0.83021 0.89419 0.77390 0.95704 1.05907 0.87554 -0.00082 0.21434 0.28917 1.15973 0.83036 0.88188 0.74828 1.05540 0.99088 0.89059 0.15188 0.07515 0.31124 1.15971 0.83036 0.88049 0.75203 1.11776 0.94725 0.87431 0.19981 -0.06872 0.30644 1.17432 0.81425 0.72548 0.61272 0.85355 0.87646 0.91879 0.04206 0.13304 0.18936 1.17428 0.81423 0.72134 0.62829 0.84291 0.88815 0.93019 0.03005 0.14189 0.17066 1.17431 0.81429 0.72469 0.60829 0.85006 0.88062 0.91904 0.05135 0.13505 0.19385 1.17437 0.81413 0.72374 0.78041 0.80871 0.85548 0.96251 0.08544 0.12786 0.32933 1.17425 0.81393 0.75805 0.36580 0.92113 0.85379 0.85024 -0.18067 0.09951 0.21854 1.17428 0.81404 0.76879 0.24758 0.86096 0.89817 0.83788 0.01902 -0.01697 0.20881 1.17442 0.81395 0.75007 0.68165 0.90679 0.87838 0.76994 0.08205 0.03258 0.24787 1.17426 0.81436 0.72485 0.68550 0.88914 0.89380 0.91697 0.17694 0.18721 0.22914 1.17443 0.81417 0.78154 0.43446 0.90649 0.84538 0.80928 0.12694 0.11897 0.21128 1.17443 0.81431 0.75438 0.61915 0.81525 0.87509 0.87513 0.10638 0.14248 0.11596 1.17446 0.81422 0.78277 0.47192 0.83846 0.96068 0.75833 0.20746 0.16076 0.20436 0.51287 0.29603 0.51290 0.29663 0.51174 0.27773 0.51164 0.27869 0.51385 0.28934 0.51385 0.28988 0.50859 0.21209 0.50873 0.21162 0.51075 0.27902 0.51073 0.27875 0.51112 0.27075 0.51091 0.21553 0.51210 0.25639 0.51521 0.25316 0.51498 0.23426 0.46583 0.14875 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 S O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.280614 -0.427279 -0.170091 -0.052504 -0.095380 0.000559 -0.340026 -0.342010 -0.351565 -0.661982 0.125429 0.187448 -0.337720 -0.692176 -0.222952 -0.292565 -0.373400 0.191101 0.190470 0.210532 0.209678 0.196809 0.196270 0.279324 0.279642 0.210228 0.210527 0.218135 0.273562 0.231512 0.231631 0.250759 0.385419 0.00000 -1.44124246e-01 -2.68652429e-01 -5.57050219e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3663 -0.6828 -1.4159 1.6141 -92.5395 -112.5227 -110.8140 7.6955 -10.3645 0.8256 12.7526 -7.2307 -5.5219 7.6955 -10.3645 0.8256 56.8304 -54.4972 3.8647 36.7875 57.3439 -58.4815 13.0357 -12.9773 5.1525 2.4886 -9934.7479 -949.4106 -195.6907 323.5572 -285.3950 23.9626 46.7174 41.3164 56.6424 -1788.3820 -1743.7567 -195.2320 46.2757 22.0129 9.2939 0 -1120.0306813 4.671E-9 1.086E-5 9.4812356,-5.3758337,-4.1054019,5.7214315,-7.7057491,0.6138383 C01 [X(C11H16N4O1S1)] -0.1441242 -0.2686524 -0.5570502 @ 0.000010549 0.000003565 -0.000006605 -0.000030962 -0.000014535 -0.000017611 0.000019006 0.000001538 0.000007815 0.000001094 -0.000001848 0.000009199 0.000001697 -0.000018759 0.000017637 -0.000013947 0.000004690 -0.000007856 0.000003154 -0.000007858 -0.000000458 0.000003117 0.000004870 -0.000002365 -0.000004919 0.000003479 -0.000000575 -0.000016377 -0.000001907 0.000005075 -0.000011028 -0.000002017 -0.000017277 0.000020562 0.000022495 -0.000009067 -0.000000764 0.000002264 0.000019188 -0.000004250 -0.000001819 -0.000000357 -0.000012420 0.000006057 -0.000002243 -0.000037560 -0.000020589 0.000023611 0.000019145 -0.000001934 0.000003478 -0.000000643 0.000001413 -0.000001802 0.000000150 0.000001350 -0.000000144 0.000001484 -0.000003845 -0.000001891 -0.000000438 -0.000000844 0.000000740 0.000000638 -0.000001739 -0.000001272 0.000000995 -0.000001709 -0.000000595 0.000000371 -0.000002296 0.000000172 0.000003412 0.000000146 -0.000001377 0.000000829 -0.000000287 -0.000000221 0.000000254 -0.000000444 -0.000001679 0.000001857 -0.000001068 -0.000000671 0.000002034 -0.000003599 0.000001412 0.000007558 -0.000004423 -0.000000716 0.000008412 -0.000004247 0.000001135 -0.000004305 0.000000159 -0.000002577 0.000031296 0.000043736 -0.000012102 236.20889999999986 AuxInfo=1/0/N:14,9,7,8,10,17,15,16,11,12,13,5,6,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:33SONN2N2N2CCCCC3C3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s4;s3s5s11;s1s6s11;s9;s3s4;s2s3;s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s16;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000264724 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H16N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.20889999999986 0 1 AuxInfo=1/0/N:14,9,7,8,10,17,15,16,11,12,13,5,6,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:33SONN2N2N2CCCCC3C3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s4;s3s5s11;s1s6s11;s9;s3s4;s2s3;s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s16;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23359.inp" -scrdir="/scratch/" chk=000264724-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264724 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 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000162 0.000038 0.089092 0.029851 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.871415e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1245.7487027807 210 484 210 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.20889999999986 AuxInfo=1/0/N:14,9,7,8,10,17,15,16,11,12,13,5,6,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:33SONN2N2N2CCCCC3C3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s4;s3s5s11;s1s6s11;s9;s3s4;s2s3;s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s16;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.946221 0.000000 5.054256 2.413475 0.000000 3.367041 4.597905 2.299794 0.000000 4.670632 2.929827 2.465911 3.647330 0.000000 2.757507 5.239274 4.076400 3.778693 2.448627 0.000000 4.228918 10.457847 8.968636 7.576741 7.746380 5.297788 0.000000 2.803991 9.426541 7.749342 6.170158 6.846288 4.454597 1.548401 0.000000 5.374516 11.896885 10.306947 8.735582 9.231531 6.787338 1.546280 2.575757 0.000000 1.903364 7.977734 6.420683 5.111836 5.334280 2.922652 2.548539 1.536621 3.934837 0.000000 2.807393 4.251160 2.252530 1.408409 2.499759 2.404674 6.767474 5.504783 8.070276 4.224016 0.000000 4.098242 2.948768 1.391781 2.327030 1.364568 2.703003 7.753320 6.633105 9.149726 5.221879 1.428059 0.000000 1.801381 5.262703 3.570574 2.607191 2.869544 1.368579 5.398183 4.224135 6.755494 2.850364 1.421747 2.410688 0.000000 6.745827 12.986871 11.541412 10.110668 10.245423 7.804439 2.573440 3.955658 1.543912 5.121939 9.339114 10.316591 7.971070 0.000000 4.651050 3.658788 1.404787 1.346755 3.566236 4.503788 8.813136 7.450787 10.024515 6.301972 2.175243 2.234581 3.586535 11.367659 0.000000 6.489706 1.439026 1.486007 3.750741 3.012678 5.158456 10.274642 9.125834 11.660038 7.739200 3.683829 2.522329 4.906008 12.838668 2.636080 0.000000 4.031888 4.234694 3.605239 4.114107 1.366076 1.368824 6.552294 5.804062 8.069579 4.267836 2.733900 2.260379 2.365226 8.999188 4.437874 4.357880 0.000000 4.544264 10.319360 9.037160 7.798843 7.653636 5.240082 1.109699 2.185939 2.180427 2.777097 6.896725 7.778754 5.506675 2.803502 8.983142 10.287961 6.412474 0.000000 4.535082 10.463033 9.014584 7.782458 7.636487 5.226650 1.109661 2.185364 2.180212 2.777205 6.877162 7.756305 5.490951 2.797728 8.965704 10.260768 6.399074 1.777521 0.000000 2.966868 9.612171 7.929080 6.209282 7.224152 4.920205 2.181964 1.108132 2.804265 2.180001 5.695625 6.898268 4.523019 4.245331 7.513422 9.338807 6.268095 2.538074 3.098149 0.000000 2.953420 9.765592 7.902988 6.189141 7.204778 4.904614 2.181378 1.108226 2.804650 2.179450 5.671733 6.872282 4.503384 4.241273 7.492785 9.308258 6.252899 3.098184 2.535410 1.779771 0.000000 5.459469 12.042341 10.440823 8.761473 9.513112 7.099615 2.179019 2.802319 1.108910 4.225887 8.199734 9.341769 6.944363 2.182389 10.069327 11.825497 8.407494 2.531236 3.093781 2.573856 3.130546 0.000000 5.445937 12.161896 10.416468 8.740688 9.496474 7.087077 2.178804 2.796777 1.108976 4.222430 8.178261 9.318949 6.927518 2.181554 10.047871 11.797484 8.395191 3.093812 2.534805 3.120706 2.568209 1.775183 0.000000 2.464108 7.925858 6.420968 5.349354 5.117946 2.739473 2.836978 2.207015 4.278704 1.101570 4.334227 5.164329 2.961090 5.300110 6.449343 7.658264 3.979812 3.159120 2.612622 3.114420 2.556225 4.808481 4.466617 0.000000 2.465372 7.726900 6.441287 5.357145 5.139663 2.763614 2.847796 2.207353 4.285969 1.101567 4.352526 5.188917 2.979501 5.314807 6.458755 7.685085 4.001526 2.624746 3.176154 2.549680 3.113936 4.469608 4.811509 1.787148 0.000000 6.975610 13.030836 11.614618 10.299775 10.202980 7.796733 2.839345 4.277771 2.198032 5.277051 9.455606 10.357395 8.071833 1.106355 11.521388 12.865964 8.929383 3.167066 2.610147 4.808857 4.460657 3.108471 2.547203 5.222731 5.537113 0.000000 6.988643 12.921263 11.639208 10.320055 10.221118 7.810706 2.841404 4.283514 2.198815 5.282197 9.476854 10.380645 8.088907 1.106385 11.542794 12.894439 8.943523 2.618627 3.160543 4.473253 4.810364 2.548667 3.108440 5.521991 5.243318 1.786027 0.000000 7.574983 13.986456 12.472646 10.937674 11.271354 8.824266 3.536748 4.772652 2.202767 6.063192 10.247163 11.282272 8.908099 1.105369 12.223160 13.801194 10.047129 3.819141 3.814169 4.931249 4.927603 2.529711 2.528060 6.288988 6.301729 1.786945 1.786880 0.000000 5.523380 4.095053 2.186119 2.159236 4.561036 5.587916 9.735809 8.324132 10.883929 7.260507 3.233373 3.272876 4.623856 12.268654 1.088292 2.972904 5.506793 9.938409 9.923158 8.322619 8.304866 10.881000 10.860683 7.445744 7.450129 12.451699 12.472098 13.086547 0.000000 6.828393 2.116520 2.107042 4.257250 3.177166 5.361575 10.490807 9.392184 11.892190 7.989776 4.089460 2.896005 5.218446 13.032248 3.230116 1.109183 4.487038 10.564021 10.363498 9.721832 9.502604 12.152398 11.974607 7.760272 8.018920 12.968335 13.136277 14.006882 3.572123 0.000000 7.127811 2.056518 2.113244 4.075104 4.060194 6.087524 11.072640 9.848486 12.409825 8.524749 4.347136 3.396255 5.675747 13.645365 2.779435 1.100444 5.383655 11.107535 11.118299 9.981737 9.993425 12.513870 12.518482 8.520267 8.494665 13.719996 13.718403 14.577661 2.696582 1.812346 0.000000 4.852055 4.730347 4.531959 5.206385 2.098429 2.095211 6.738763 6.225127 8.283256 4.711572 3.826471 3.258662 3.331288 9.050109 5.477162 5.064959 1.093201 6.493438 6.485861 6.760722 6.751590 8.690942 8.684367 4.305012 4.321844 8.905372 8.914237 10.131344 6.530117 5.101945 6.128798 0.000000 6.568224 1.001037 2.590319 4.658460 2.186387 4.562065 9.827958 8.894942 11.304484 7.402798 4.012869 2.628533 4.810091 12.324038 3.948102 1.988312 3.427900 9.655831 9.775562 9.153274 9.278554 11.506702 11.604199 7.277272 7.109716 12.322766 12.233027 13.349200 4.594306 2.375581 2.883469 3.802937 0.000000 C11H16N4OS 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 0 236.20889999999986 AuxInfo=1/0/N:14,9,7,8,10,17,15,16,11,12,13,5,6,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:33SONN2N2N2CCCCC3C3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s4;s3s5s11;s1s6s11;s9;s3s4;s2s3;s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s16;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4475273 0.1355997 0.1252505 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47990 LenC2= 7790 LenP2D= 24584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.94D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1119.73102542473 -1119.73029353773 0.000731887003 -1119.98206342878 -0.251769891050 -1119.98792645514 -0.005863026359 -1120.02608798047 -0.038161525325 -1120.03004813448 -0.003960154017 -1120.03043709838 -0.000388963893 -1120.03047306805 -0.000035969676 -1120.03047698447 -0.000003916417 -1120.03066564687 -0.000188662405 -1120.03066548558 0.000000161295 -1120.03066576867 -0.000000283097 -1120.03066589580 -0.000000127121 -1120.03066590336 -0.000000007566 -1120.03066590477 -0.000000001412 -1120.03066590491 -0.000000000133 -1120.03066590491 -0.000000000001 -1120.03066590 17 1.115590740993e+03 -5.118657744123e+03 1.637287634445e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139870. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.58D-15 1.00D-09 XBig12= 5.25D+02 1.67D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.58D-15 1.00D-09 XBig12= 2.48D+02 3.21D+00. 99 vectors produced by pass 2 Test12= 9.58D-15 1.00D-09 XBig12= 1.27D+00 1.21D-01. 99 vectors produced by pass 3 Test12= 9.58D-15 1.00D-09 XBig12= 8.47D-04 2.39D-03. 65 vectors produced by pass 4 Test12= 9.58D-15 1.00D-09 XBig12= 1.31D-07 3.48D-05. 12 vectors produced by pass 5 Test12= 9.58D-15 1.00D-09 XBig12= 2.03D-11 6.68D-07. 2 vectors produced by pass 6 Test12= 9.58D-15 1.00D-09 XBig12= 2.27D-15 5.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 475 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.544 3.388 164.089 2.073 -2.098 94.041 443.086 -9.280 353.273 4.885 -7.746 156.531 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1693.400S Tue Mar 6 01:18:19 2018 -88.10173 -18.77595 -14.08115 -14.03020 -14.01746 -14.01697 -10.01105 -9.99298 -9.99194 -9.98740 -9.98067 -9.95729 -9.92780 -9.90350 -9.89642 -9.89386 -9.88305 -7.70292 -5.72592 -5.72030 -5.71325 -0.98278 -0.94787 -0.91530 -0.85126 -0.82197 -0.75075 -0.73000 -0.70653 -0.67538 -0.66034 -0.62141 -0.60595 -0.59431 -0.55029 -0.53192 -0.52185 -0.51845 -0.48988 -0.47946 -0.45830 -0.43361 -0.43177 -0.42403 -0.41561 -0.39691 -0.39574 -0.39430 -0.37409 -0.36558 -0.35802 -0.34474 -0.32953 -0.32835 -0.31156 -0.30089 -0.29967 -0.28988 -0.28166 -0.27966 -0.27845 -0.25695 -0.25211 -0.25028 -0.23862 -0.21819 -0.20680 -0.08958 -0.05871 -0.02612 -0.00371 0.02798 0.04737 0.07719 0.08032 0.08522 0.08900 0.09247 0.09665 0.10277 0.11674 0.12880 0.13333 0.13430 0.14318 0.14531 0.15975 0.16625 0.16913 0.17461 0.18062 0.18112 0.18948 0.19377 0.19442 0.20714 0.21614 0.21762 0.22570 0.23780 0.23879 0.24400 0.25071 0.25741 0.26133 0.27034 0.27327 0.27703 0.28432 0.28911 0.29098 0.30354 0.30517 0.31188 0.32226 0.32436 0.33376 0.34446 0.34648 0.35665 0.36310 0.37359 0.38383 0.39039 0.40515 0.41809 0.42433 0.43046 0.44460 0.46271 0.47745 0.48737 0.49147 0.49746 0.49949 0.54431 0.55720 0.56363 0.57165 0.58902 0.59777 0.60402 0.61417 0.62804 0.64883 0.65350 0.66598 0.69662 0.73950 0.74512 0.76396 0.79269 0.80804 0.82091 0.83846 0.85342 0.85570 0.86595 0.87772 0.90508 0.92850 0.94357 0.96899 0.98292 0.99435 1.00383 1.00602 1.03155 1.05777 1.07372 1.07910 1.08583 1.09946 1.12467 1.13241 1.13436 1.14247 1.14927 1.16866 1.19092 1.20230 1.21016 1.29885 1.36746 1.41745 1.42473 1.45767 1.47905 1.61706 5.11903 5.14500 5.29777 7.46354 22.34045 22.43321 22.46253 22.47990 22.49275 22.57135 22.58023 22.61941 22.65598 22.66885 22.70972 31.45598 31.49975 31.51758 31.53847 41.47141 191.72438 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 S O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.280608 -0.427311 -0.170085 -0.052483 -0.095407 0.000480 -0.340000 -0.342005 -0.351606 -0.661999 0.125314 0.187410 -0.337591 -0.692157 -0.222905 -0.292499 -0.373352 0.191094 0.190465 0.210535 0.209676 0.196814 0.196277 0.279335 0.279645 0.210226 0.210527 0.218135 0.273538 0.231521 0.231605 0.250780 0.385414 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 S O N N N N C C C C C C C C C C C 0.280608 -0.041896 -0.170085 -0.052483 -0.095407 0.000480 0.041560 0.078206 0.041485 -0.103019 0.125314 0.187410 -0.337591 -0.053269 0.050632 0.170628 -0.122572 0.00000 1.37250965e-01 1.86901463e-01 -5.91170342e-01 2.74544348e+02 3.38795375e+00 1.64089125e+02 2.07260447e+00 -2.09835174e+00 9.40409497e+01 -10.6994 -0.0024 -0.0023 -0.0022 0.2746 3.3172 16.1737 34.5603 43.7594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5288 34.4469 43.4615 55.9779 73.7333 91.0388 105.6534 128.6770 135.7019 149.1820 164.5837 199.2002 235.8631 241.5366 257.4604 283.9187 359.7205 396.3482 422.3167 453.7513 501.1866 535.2645 565.3953 611.5243 629.8201 642.2284 667.9062 689.6498 728.8502 736.0189 750.9053 790.6959 822.1877 827.8709 832.7505 895.9527 908.2056 923.0993 949.2764 988.2983 1007.2324 1016.3125 1055.9725 1070.7674 1072.6746 1089.9217 1113.2280 1125.5126 1166.6992 1188.2153 1194.6062 1231.3998 1237.4226 1249.0446 1280.7875 1285.1787 1290.0177 1291.8683 1298.7869 1320.4686 1336.9461 1347.1848 1353.3337 1372.0781 1391.0128 1392.4791 1403.2886 1439.8398 1442.2893 1466.1374 1470.0808 1475.5256 1479.0638 1480.1145 1488.2654 1526.7403 1543.0420 2960.1340 2969.9117 2973.9336 2979.0846 2980.8471 2999.8039 3022.4892 3040.8210 3044.8003 3070.8573 3073.4462 3105.1405 3117.9062 3173.8063 3233.1035 3399.3188 4.2824 2.2400 3.1276 5.9167 3.8398 5.0443 1.7219 3.9369 2.4047 8.6792 5.3429 3.4584 1.1103 5.1778 4.1895 5.7701 3.9602 5.1388 5.9770 5.2109 5.1326 4.3966 7.1435 1.5439 4.4732 3.1871 7.6838 6.3515 1.0663 6.4136 1.1147 5.2983 10.7889 1.1988 1.6167 1.8249 7.9481 1.4327 1.1986 3.1291 4.1539 2.1357 2.9500 1.1323 2.5000 5.4205 2.4470 5.0278 2.1197 2.3594 1.6073 1.3279 1.7193 1.2737 1.4297 5.0420 1.0762 1.1063 4.0625 2.2533 1.4033 1.9015 1.5899 2.5932 1.6565 1.2182 1.3286 1.0956 2.2124 1.0674 1.0750 1.2683 1.0420 1.0710 1.0876 9.0671 7.7762 1.0587 1.0591 1.0366 1.0678 1.0591 1.0990 1.1027 1.0572 1.1045 1.1009 1.0993 1.0979 1.1083 1.0924 1.0986 1.0661 0.0006 0.0016 0.0035 0.0109 0.0123 0.0246 0.0113 0.0384 0.0261 0.1138 0.0853 0.0809 0.0364 0.1780 0.1636 0.2740 0.3019 0.4756 0.6281 0.6321 0.7596 0.7422 1.3454 0.3402 1.0454 0.7745 2.0196 1.7799 0.3337 2.0471 0.3703 1.9517 4.2970 0.4841 0.6606 0.8631 3.8626 0.7193 0.6364 1.8007 2.4830 1.2997 1.9381 0.7649 1.6948 3.7938 1.7867 3.7526 1.7000 1.9627 1.3515 1.1864 1.5511 1.1708 1.3818 4.9066 1.0552 1.0879 4.0375 2.3149 1.4779 2.0334 1.7156 2.8764 1.8884 1.3917 1.5415 1.3382 2.7115 1.3518 1.3688 1.6269 1.3430 1.3824 1.4193 12.4522 10.9086 5.4656 5.5040 5.4017 5.5833 5.5446 5.8270 5.9352 5.7597 6.0330 6.1167 6.1181 6.2371 6.3482 6.4830 6.7658 7.2584 0.2802 0.2444 0.0752 3.0738 4.2769 1.3419 0.3098 3.2148 0.6827 0.6320 1.6178 4.9762 0.0012 2.0745 4.8435 0.2186 0.6168 1.9103 5.3131 7.9398 5.1479 1.8500 6.1595 213.0774 25.9896 67.5430 2.8121 15.0621 12.7799 95.2519 0.2199 13.0307 30.4658 2.0514 13.5800 3.9439 69.2836 10.9143 0.3054 136.0184 1.1266 22.9126 7.1664 0.8218 0.2078 12.2100 39.7536 21.8971 228.3019 9.0393 0.0156 2.4552 14.9092 0.1113 1.7183 92.4726 0.6655 0.0766 52.3107 1.8026 13.9053 28.9060 1.0217 20.4608 67.6955 11.2693 109.4569 11.8112 20.5547 1.1669 0.9481 7.5812 12.8157 2.5559 19.1689 253.8888 68.5401 2.8027 35.6726 39.7386 68.1081 52.6351 0.0904 4.4157 9.9689 46.5772 88.3500 53.2571 19.8770 18.1664 12.9515 0.0079 83.5026 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 0.15 -0.05 -0.02 -0.15 0.01 0.00 -0.08 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 0.14 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.20 0.00 0.01 0.18 0.00 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.11 0.01 -0.02 -0.20 0.01 0.00 -0.08 0.01 -0.01 -0.15 0.00 0.01 0.09 0.09 -0.10 0.10 -0.08 0.11 0.09 0.08 -0.10 -0.07 -0.07 0.09 -0.09 0.09 -0.13 -0.28 -0.08 0.08 -0.30 -0.07 0.11 0.25 0.08 -0.07 0.26 -0.07 0.08 -0.12 0.09 -0.12 -0.11 0.01 -0.04 -0.35 0.01 -0.01 -0.13 0.07 0.00 -0.16 0.00 -0.02 -0.21 0.00 0.01 0.12 -0.04 -0.01 -0.10 -0.01 -0.06 0.02 0.02 0.04 -0.01 0.00 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