Gaussian 09 GINC-KIMIK2075 CBGUSER 000223770 EM64L-G09RevD.01 3-Dec-2017 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 172.0972 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,12,13,5,4,1,2,3/CRV:7.3,8.3,12.1,13.1/rA:27OO1O1NNCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s1s2s7;s3s4s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23647.inp" -scrdir="/scratch/" chk=000223770.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 000223770 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 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 25 12 13 6 13 24 13 26 27 7 8 14 9 12 15 10 16 17 11 18 19 11 20 21 22 23 1.3792 0.9939 1.2075 1.2207 1.492 1.4169 1.0198 1.4172 1.0076 1.015 1.5548 1.539 1.1296 1.5401 1.5132 1.1252 1.5316 1.1147 1.1064 1.5327 1.1077 1.1085 1.5339 1.1079 1.1057 1.1059 1.11 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 13 13 13 26 4 4 4 7 7 8 6 6 6 9 9 12 6 6 6 10 10 16 7 7 7 11 11 18 8 8 8 11 11 20 9 9 9 10 10 22 1 1 2 3 3 4 1 4 4 4 5 5 5 6 6 6 6 6 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 11 11 11 12 12 12 13 13 13 25 13 24 24 26 27 27 7 8 14 8 14 14 9 12 15 12 15 15 10 16 17 16 17 17 11 18 19 18 19 19 11 20 21 20 21 21 10 22 23 22 23 23 2 7 7 4 5 5 112.9119 117.598 114.4022 118.8361 120.4379 115.2648 113.4304 107.1491 112.2032 107.8369 111.9266 108.8646 108.7333 112.7736 109.5234 108.5558 109.0751 108.5191 108.292 113.1057 107.8969 110.0098 109.3122 110.5458 105.6627 112.3165 108.7384 109.7286 110.0671 110.188 105.5714 110.9749 109.477 110.5636 109.7279 110.2905 105.6679 111.4125 109.9204 109.7828 110.2007 109.3912 105.9867 119.326 109.1086 131.564 123.1439 121.2129 115.6405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 13 13 13 24 24 24 6 6 24 24 26 26 27 27 4 4 4 8 8 8 14 14 14 4 4 4 7 7 7 14 14 14 6 6 6 12 12 12 15 15 15 6 6 9 9 15 15 6 6 6 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 12 12 6 6 6 6 6 6 13 13 13 13 13 13 13 13 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 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 7 7 8 14 7 8 14 3 5 3 5 3 4 3 4 9 12 15 9 12 15 9 12 15 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 1 2 1 2 1 2 11 20 21 11 20 21 11 20 21 10 22 23 10 22 23 10 22 23 9 22 23 9 22 23 9 22 23 0.0032 179.6145 138.4354 -98.332 21.3862 -74.9733 48.2593 167.9775 -14.1681 166.4304 -159.2507 21.3478 -154.7765 24.6376 -12.8436 166.5704 74.8047 -163.5326 -45.4794 -48.5984 73.0643 -168.8825 -168.8235 -47.1608 70.8923 -69.606 169.3549 54.5501 50.8984 -70.1406 175.0545 171.2002 50.1611 -64.6437 51.1179 -70.9485 174.0404 -70.7981 167.1355 52.1244 171.4231 49.3567 -65.6544 143.3867 -37.0662 -92.7526 86.7945 25.1692 -155.2837 -54.9475 -176.2148 67.769 65.2871 -55.9802 -171.9964 -178.8101 59.9225 -56.0937 -54.9902 -177.4446 66.3453 66.3181 -56.1363 -172.3464 -177.6537 59.8918 -56.3182 56.4154 178.7084 -65.148 177.5352 -60.1718 55.9718 -66.4589 55.8342 171.9778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5343 LenP2D= 18502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.79D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00351 0.00481 0.00550 0.00608 0.00731 0.00825 0.01368 0.01504 0.01906 0.01961 0.02123 0.03662 0.03836 0.04084 0.04202 0.04520 0.04617 0.04792 0.04870 0.05255 0.05451 0.05606 0.05699 0.06131 0.06722 0.06980 0.08095 0.08115 0.08127 0.08206 0.08381 0.09521 0.12063 0.12939 0.14927 0.15515 0.15841 0.16004 0.16080 0.17075 0.17614 0.21408 0.23893 0.24205 0.25466 0.26254 0.26945 0.27501 0.27680 0.28200 0.28866 0.29295 0.29742 0.30978 0.31314 0.32025 0.32597 0.32755 0.32822 0.32838 0.32917 0.33006 0.33041 0.33370 0.36190 0.42407 0.44374 0.45215 0.46306 0.47998 0.49118 0.50539 0.84090 0.98900 RFO step: Lambda=-5.39980736D-08. 1 2 3 0.00111562 0.00000224 0.00000000 0.00000240 0.00000095 0.00000095 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 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 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 2.65550 1.88189 2.36805 2.40348 2.79261 2.62848 1.92764 2.64195 1.92289 1.92115 2.94905 2.92564 2.08836 2.94028 2.87296 2.09427 2.92929 2.08756 2.09301 2.92334 2.09360 2.08581 2.92500 2.09120 2.10066 2.09145 2.09642 1.89822 2.11866 2.05922 2.10529 2.16414 2.03389 2.07978 1.92839 1.91138 1.88412 1.94738 1.88278 1.90843 1.95181 1.93127 1.87443 1.95581 1.90250 1.84271 1.97155 1.87549 1.90690 1.90689 1.93391 1.86517 1.95158 1.88036 1.91146 1.91070 1.93495 1.87229 1.94085 1.90921 1.93282 1.92552 1.90208 1.85138 1.94251 1.91583 1.91238 1.92413 1.90539 1.86180 2.11064 1.94422 2.22809 2.13982 2.12695 2.01640 0.02079 -3.09924 1.24890 -2.88240 -0.80610 -1.89644 0.25543 2.33174 -0.07181 3.07534 3.07364 -0.06240 3.02451 -0.12259 -0.00458 3.13151 1.22760 -2.86190 -0.85889 -0.90325 1.29043 -2.98974 -2.99976 -0.80608 1.19694 -1.22920 2.94949 0.93194 0.91142 -1.19307 3.07256 2.99278 0.88828 -1.12927 0.94172 -1.15856 3.09360 -1.23841 2.94450 0.91348 3.01161 0.91134 -1.11969 3.11384 -0.00438 -0.97792 2.18705 1.09099 -2.02723 -0.94302 -3.07417 1.17458 1.14347 -0.98768 -3.02211 -3.08921 1.06282 -0.97161 -0.97218 -3.10720 1.13690 1.11028 -1.02474 -3.06383 -3.11072 1.03745 -1.00164 0.96375 3.09397 -1.14943 3.08541 -1.06756 0.97223 -1.17174 0.95848 2.99826 0.00000 0.00000 -0.00003 0.00002 0.00004 0.00003 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00004 -0.00001 0.00012 -0.00001 -0.00003 -0.00011 -0.00006 -0.00003 0.00009 -0.00006 0.00000 -0.00012 -0.00004 -0.00003 0.00007 0.00000 -0.00001 -0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00009 -0.00012 0.00005 0.00015 0.00014 0.00012 0.00009 -0.00006 -0.00008 0.00012 -0.00001 -0.00007 -0.00002 0.00005 0.00006 -0.00023 0.00005 0.00011 0.00003 0.00003 -0.00001 -0.00005 -0.00005 0.00006 0.00011 0.00003 -0.00006 -0.00004 0.00004 -0.00009 0.00000 -0.00009 0.00013 0.00002 -0.00002 -0.00004 -0.00009 0.00000 0.00005 0.00005 -0.00003 0.00002 0.00001 -0.00030 0.00029 -0.00008 0.00004 0.00005 -0.00021 -0.00036 -0.00048 -0.00031 -0.00048 0.00042 0.00059 0.00043 0.00118 0.00088 0.00025 -0.00005 0.00349 0.00378 -0.00079 -0.00050 0.00038 0.00010 0.00029 0.00031 0.00003 0.00022 0.00033 0.00005 0.00024 -0.00042 -0.00039 -0.00048 -0.00026 -0.00024 -0.00032 -0.00024 -0.00022 -0.00030 -0.00011 -0.00015 -0.00002 0.00002 -0.00002 0.00010 -0.00001 -0.00005 0.00007 -0.00120 -0.00136 -0.00136 -0.00151 -0.00136 -0.00151 0.00006 0.00010 0.00013 0.00008 0.00011 0.00015 0.00009 0.00012 0.00016 -0.00012 -0.00013 -0.00019 -0.00004 -0.00005 -0.00010 -0.00015 -0.00016 -0.00022 0.00008 0.00006 0.00009 -0.00002 -0.00004 -0.00001 -0.00007 -0.00009 -0.00006 0.00006 -0.00001 -0.00001 0.00005 -0.00004 0.00006 0.00004 -0.00001 0.00001 -0.00002 -0.00015 0.00013 0.00005 0.00011 0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00014 0.00012 0.00001 0.00013 0.00011 -0.00012 -0.00001 -0.00003 0.00005 0.00010 0.00001 0.00000 -0.00007 -0.00002 0.00005 0.00003 0.00001 0.00009 0.00001 0.00001 -0.00014 0.00003 0.00000 -0.00001 0.00001 0.00005 -0.00006 0.00000 0.00000 -0.00005 0.00004 -0.00008 0.00002 0.00003 0.00005 0.00003 -0.00008 0.00004 -0.00002 0.00002 0.00001 -0.00008 0.00011 -0.00003 0.00005 -0.00009 0.00004 0.00010 0.00005 0.00023 0.00020 0.00019 -0.00189 -0.00192 -0.00194 -0.00060 -0.00070 0.00158 0.00148 0.00234 0.00244 -0.00022 -0.00012 0.00007 0.00007 0.00003 0.00013 0.00014 0.00010 0.00003 0.00004 0.00000 -0.00001 0.00010 0.00009 -0.00014 -0.00003 -0.00003 0.00002 0.00013 0.00013 -0.00001 0.00006 0.00003 0.00005 0.00012 0.00008 -0.00001 0.00006 0.00003 -0.00118 -0.00124 -0.00120 -0.00126 -0.00113 -0.00119 0.00013 0.00011 0.00008 0.00010 0.00009 0.00005 0.00003 0.00002 -0.00002 -0.00007 -0.00001 0.00000 -0.00010 -0.00004 -0.00002 -0.00013 -0.00007 -0.00006 0.00000 -0.00009 -0.00008 0.00003 -0.00006 -0.00005 0.00011 0.00002 0.00003 0.00010 0.00001 -0.00005 0.00003 0.00008 0.00005 0.00001 -0.00011 -0.00005 -0.00005 -0.00006 0.00007 0.00005 -0.00001 -0.00003 -0.00005 0.00004 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00004 -0.00002 -0.00001 0.00005 0.00009 -0.00027 0.00017 0.00015 0.00026 0.00022 -0.00002 -0.00007 -0.00011 0.00017 0.00009 -0.00007 -0.00001 -0.00002 0.00004 -0.00019 0.00008 0.00012 0.00012 0.00004 0.00000 -0.00019 -0.00003 0.00006 0.00010 0.00004 0.00000 -0.00010 0.00004 -0.00009 -0.00005 -0.00005 0.00005 0.00004 0.00001 0.00001 -0.00006 -0.00007 0.00009 0.00003 -0.00001 0.00003 -0.00007 -0.00019 0.00026 -0.00004 -0.00005 0.00009 -0.00011 -0.00031 -0.00026 -0.00011 -0.00029 -0.00147 -0.00133 -0.00151 0.00058 0.00018 0.00183 0.00143 0.00582 0.00623 -0.00102 -0.00062 0.00044 0.00017 0.00033 0.00044 0.00017 0.00032 0.00036 0.00009 0.00024 -0.00043 -0.00030 -0.00038 -0.00040 -0.00026 -0.00035 -0.00022 -0.00008 -0.00017 -0.00011 -0.00009 0.00000 0.00007 0.00010 0.00019 -0.00002 0.00001 0.00010 -0.00238 -0.00260 -0.00256 -0.00277 -0.00249 -0.00270 0.00019 0.00021 0.00020 0.00019 0.00020 0.00020 0.00012 0.00014 0.00014 -0.00019 -0.00014 -0.00018 -0.00013 -0.00008 -0.00013 -0.00029 -0.00023 -0.00028 0.00008 -0.00003 0.00001 0.00001 -0.00010 -0.00006 0.00004 -0.00007 -0.00003 2.65560 1.88190 2.36800 2.40351 2.79269 2.62853 1.92765 2.64184 1.92283 1.92110 2.94899 2.92571 2.08840 2.94027 2.87293 2.09422 2.92934 2.08755 2.09300 2.92334 2.09362 2.08582 2.92500 2.09121 2.10063 2.09143 2.09642 1.89827 2.11875 2.05896 2.10546 2.16429 2.03414 2.08000 1.92837 1.91130 1.88401 1.94755 1.88287 1.90837 1.95180 1.93125 1.87447 1.95563 1.90258 1.84283 1.97167 1.87552 1.90690 1.90670 1.93389 1.86523 1.95168 1.88041 1.91146 1.91061 1.93499 1.87219 1.94081 1.90916 1.93287 1.92556 1.90209 1.85138 1.94245 1.91576 1.91247 1.92416 1.90538 1.86183 2.11057 1.94403 2.22835 2.13978 2.12690 2.01649 0.02068 -3.09954 1.24865 -2.88251 -0.80640 -1.89792 0.25411 2.33023 -0.07123 3.07551 3.07547 -0.06097 3.03033 -0.11637 -0.00560 3.13089 1.22805 -2.86173 -0.85856 -0.90281 1.29060 -2.98942 -2.99940 -0.80599 1.19717 -1.22963 2.94920 0.93155 0.91102 -1.19334 3.07220 2.99256 0.88820 -1.12944 0.94160 -1.15864 3.09361 -1.23834 2.94460 0.91366 3.01159 0.91134 -1.11959 3.11146 -0.00697 -0.98047 2.18428 1.08851 -2.02993 -0.94283 -3.07396 1.17479 1.14366 -0.98748 -3.02191 -3.08909 1.06296 -0.97147 -0.97237 -3.10734 1.13672 1.11014 -1.02482 -3.06395 -3.11100 1.03721 -1.00191 0.96383 3.09394 -1.14942 3.08542 -1.06766 0.97217 -1.17170 0.95841 2.99824 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000012 0.007465 0.001116 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.400849e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 25 12 13 6 13 24 13 26 27 7 8 14 9 12 15 10 16 17 11 18 19 11 20 21 22 23 1.4052 0.9959 1.2531 1.2719 1.4778 1.3909 1.0201 1.3981 1.0175 1.0166 1.5606 1.5482 1.1051 1.5559 1.5203 1.1082 1.5501 1.1047 1.1076 1.547 1.1079 1.1038 1.5478 1.1066 1.1116 1.1067 1.1094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 6 6 13 13 13 26 4 4 4 7 7 8 6 6 6 9 9 12 6 6 6 10 10 16 7 7 7 11 11 18 8 8 8 11 11 20 9 9 9 10 10 22 1 1 2 3 3 4 1 4 4 4 5 5 5 6 6 6 6 6 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 11 11 11 12 12 12 13 13 13 25 13 24 24 26 27 27 7 8 14 8 14 14 9 12 15 12 15 15 10 16 17 16 17 17 11 18 19 18 19 19 11 20 21 20 21 21 10 22 23 22 23 23 2 7 7 4 5 5 108.7602 121.3903 117.9849 120.6244 123.9961 116.5332 119.1626 110.4886 109.5139 107.9521 111.5769 107.8754 109.3451 111.8303 110.6539 107.3971 112.0599 109.0052 105.5793 112.9617 107.4574 109.2575 109.257 110.8051 106.8664 111.8171 107.7369 109.5186 109.4751 110.8646 107.274 111.2026 109.3898 110.7425 110.3242 108.9809 106.0761 111.2976 109.7689 109.5715 110.2445 109.1708 106.6734 120.9306 111.3959 127.6601 122.6027 121.8654 115.5311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 13 13 13 24 24 24 6 6 24 24 26 26 27 27 4 4 4 8 8 8 14 14 14 4 4 4 7 7 7 14 14 14 6 6 6 12 12 12 15 15 15 6 6 9 9 15 15 6 6 6 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 12 12 6 6 6 6 6 6 13 13 13 13 13 13 13 13 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 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 7 7 8 14 7 8 14 3 5 3 5 3 4 3 4 9 12 15 9 12 15 9 12 15 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 1 2 1 2 1 2 11 20 21 11 20 21 11 20 21 10 22 23 10 22 23 10 22 23 9 22 23 9 22 23 9 22 1.191 -177.5731 71.5569 -165.1496 -46.1863 -108.6583 14.6353 133.5986 -4.1143 176.2038 176.1065 -3.5754 173.2914 -7.0241 -0.2624 179.4221 70.3364 -163.9751 -49.2109 -51.7522 73.9363 -171.2995 -171.8733 -46.1848 68.5793 -70.4277 168.9935 53.396 52.2207 -68.3581 176.0444 171.4737 50.8949 -64.7026 53.9564 -66.3805 177.2505 -70.9555 168.7075 52.3385 172.5526 52.2157 -64.1534 178.4101 -0.2507 -56.0305 125.3087 62.5092 -116.1516 -54.0311 -176.1369 67.2987 65.516 -56.5899 -173.1543 -176.999 60.8952 -55.6692 -55.7019 -178.0296 65.1396 63.6143 -58.7134 -175.5442 -178.2311 59.4413 -57.3896 55.2186 177.2711 -65.8578 176.7809 -61.1666 55.7045 -67.1359 54.9167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.0972 AuxInfo=1/0/N:11,10,9,8,7,6,12,13,5,4,1,2,3/CRV:7.3,8.3,12.1,13.1/rA:27OO1O1NNCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s1s2s7;s3s4s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.234141 0.000000 5.657289 5.276531 0.000000 4.647775 4.429687 2.321443 0.000000 6.832774 6.693663 2.300286 2.398739 0.000000 3.617069 2.980256 2.806414 1.492021 3.751128 0.000000 2.357606 2.484409 4.046681 2.451851 4.799971 1.554806 0.000000 4.472132 3.105374 3.706635 2.515935 4.495447 1.538962 2.563756 0.000000 3.176502 3.275186 5.182587 3.114578 5.396264 2.577441 1.540112 2.966878 0.000000 4.953953 3.794637 4.900061 3.138032 5.092524 2.562075 2.983887 1.531613 2.533495 0.000000 4.101364 3.349973 5.699596 3.720979 5.943498 2.988907 2.552182 2.526017 1.532659 1.533933 0.000000 1.379173 1.207476 4.868057 3.770770 6.074021 2.505944 1.513209 3.135312 2.486966 3.714627 3.093295 0.000000 5.608037 5.352425 1.220670 1.416946 1.417165 2.488504 3.656733 3.402720 4.514939 4.283525 5.070847 4.792379 0.000000 3.645926 2.948737 2.330313 2.129476 3.946684 1.129616 2.197547 2.181989 3.531118 3.517332 3.964205 2.643439 2.537873 0.000000 2.385781 3.290370 3.996751 2.563886 4.634162 2.190195 1.125200 3.514613 2.176890 3.957998 3.505457 2.150505 3.595000 2.593030 0.000000 4.234958 2.417248 4.304021 3.448702 5.456026 2.159960 2.868469 1.114736 3.389305 2.172042 2.810277 2.859790 4.250221 2.419229 3.900942 0.000000 5.451021 4.017623 3.418520 2.735022 4.171574 2.181224 3.519874 1.106384 3.976060 2.181593 3.491099 4.127432 3.207785 2.544126 4.341334 1.769930 0.000000 4.007520 4.299177 5.128877 2.870718 4.877354 2.900494 2.166801 3.408992 1.107700 2.835975 2.177405 3.432940 4.253184 3.935157 2.420393 4.095716 4.245576 0.000000 2.915359 3.507257 6.093970 4.100938 6.345548 3.528519 2.180198 3.968743 1.108486 3.495335 2.179540 2.665355 5.472314 4.349369 2.543574 4.208774 5.020933 1.764924 0.000000 5.760148 4.306249 5.684130 4.134312 5.905826 3.509969 3.989019 2.169055 3.490714 1.107883 2.174314 4.482828 5.148529 4.331173 5.015353 2.473776 2.514070 3.842232 4.331237 0.000000 5.606532 4.731253 4.825736 2.900324 4.519125 2.887337 3.413266 2.181299 2.839806 1.105693 2.179868 4.459173 3.992506 3.922656 4.182361 3.094075 2.505313 2.695427 3.848748 1.763973 0.000000 4.928611 4.344591 6.621902 4.512330 6.581039 4.002509 3.506028 3.487402 2.174190 2.178889 1.105914 4.075208 5.876126 5.027563 4.329486 3.814682 4.335410 2.489975 2.516240 2.516174 2.496062 0.000000 3.821333 2.737102 6.167716 4.438039 6.743962 3.389854 2.853533 2.808739 2.175505 2.171579 1.110025 2.809659 5.724135 4.154273 3.887891 2.634961 3.815686 3.092673 2.493248 2.478710 3.089946 1.769574 0.000000 5.145788 4.920547 3.191771 1.019843 2.581677 2.126850 2.824850 2.712074 2.954926 2.816622 3.427597 4.254483 2.107544 3.012836 3.020243 3.769349 2.935035 2.440843 3.971872 3.799198 2.264117 4.015652 4.330309 0.000000 0.993864 2.361487 6.370268 5.537972 7.714249 4.397249 3.257992 5.101670 4.016954 5.623922 4.747948 1.989261 6.440337 4.294346 3.365512 4.671569 6.063353 4.921644 3.670765 6.318497 6.379541 5.552395 4.263873 6.067322 0.000000 6.977921 7.032674 3.168637 2.612397 1.007630 4.092558 4.902119 4.861144 5.266514 5.188951 5.901129 6.299616 2.114359 4.491327 4.652000 5.890355 4.675960 4.567602 6.155032 6.046380 4.475130 6.405716 6.805138 2.480672 7.913234 0.000000 7.512161 7.409431 2.495780 3.290050 1.015032 4.544931 5.619925 5.321594 6.335629 6.037670 6.913881 6.812720 2.065558 4.543165 5.373010 6.214507 4.908035 5.841664 7.260627 6.818117 5.497960 7.582238 7.673441 3.583777 8.360820 1.690856 0.000000 1.1819217 0.5126539 0.4380370 -10.03326 -10.02205 -9.93968 -9.92080 -9.90698 -9.89507 -9.89461 -9.88679 -1.03507 -0.97398 -0.94618 -0.84778 -0.81701 -0.75979 -0.69805 -0.67434 -0.60782 -0.56487 -0.54675 -0.54202 -0.50576 -0.49810 -0.46396 -0.44231 -0.43480 -0.42245 -0.40903 -0.39618 -0.38545 -0.37849 -0.36617 -0.35274 -0.34578 -0.34006 -0.33399 -0.32859 -0.31257 -0.28955 -0.27951 -0.27066 -0.26936 -0.23062 -0.22916 -0.21477 -0.20737 -0.04164 0.00951 0.03917 0.04215 0.07508 0.09162 0.10087 0.10938 0.11250 0.11961 0.12216 0.13517 0.15353 0.15707 0.16413 0.16986 0.17615 0.17964 0.19268 0.19602 0.20329 0.20866 0.21356 0.22619 0.24012 0.24934 0.26114 0.26758 0.29176 0.29783 0.30350 0.30793 0.32229 0.33593 0.34395 0.36519 0.37582 0.38267 0.40530 0.41849 0.42819 0.43163 0.44683 0.45843 0.46808 0.48426 0.48933 0.50209 0.50989 0.52128 0.53213 0.54058 0.55702 0.58558 0.59985 0.61864 0.62918 0.67577 0.68844 0.73483 0.74764 0.76496 0.79613 0.80975 0.81720 0.82796 0.83756 0.87001 0.88224 0.89495 0.92511 0.93274 0.95959 0.96996 1.01274 1.01517 1.02611 1.04450 1.07256 1.10551 1.11542 1.14069 1.15066 1.17401 1.18403 1.20058 1.26003 1.30313 1.37279 1.39850 1.43452 1.53552 1.61161 1.66755 1.75317 22.36964 22.41670 22.50788 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4.6081 -70.0725 -77.1955 -78.7006 6.9032 -8.5630 0.0078 5.2504 -1.8726 -3.3777 6.9032 -8.5630 0.0078 -18.6295 14.7998 -0.2952 25.0969 20.4856 43.3811 -22.8373 -6.9281 -5.1239 -8.1220 -1727.8765 -828.5225 -422.1602 82.9226 -100.5388 89.3218 -5.1545 30.5981 0.9755 -457.2477 -412.0485 -216.7003 14.9767 -10.5049 6.9944 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 0 172.0972 AuxInfo=1/0/N:11,10,9,8,7,6,12,13,5,4,1,2,3/CRV:7.3,8.3,12.1,13.1/rA:27OO1O1NNCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s1s2s7;s3s4s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314130 0.000000 4.933211 4.651911 0.000000 4.893951 4.308458 2.336391 0.000000 6.640200 6.350354 2.334452 2.359135 0.000000 3.786541 2.874771 2.853513 1.477787 3.740876 0.000000 2.417591 2.491907 3.163815 2.496729 4.429028 1.560568 0.000000 4.435558 3.210024 4.344016 2.471677 4.795138 1.548181 2.570844 0.000000 2.921169 3.599418 4.265512 3.116630 4.943758 2.581112 1.555930 2.986677 0.000000 4.724011 4.128989 5.200622 3.106367 5.278779 2.583054 3.006791 1.550115 2.555056 0.000000 3.706372 3.841144 5.380741 3.709679 5.803349 3.010522 2.569649 2.556206 1.546966 1.547842 0.000000 1.405230 1.253118 4.132462 3.815625 5.773657 2.533851 1.520306 3.173552 2.551291 3.775961 3.166580 0.000000 5.347104 4.969462 1.271865 1.390932 1.398060 2.501965 3.162730 3.779424 3.955422 4.467382 4.877952 4.421938 0.000000 3.972527 2.615995 2.685544 2.100441 4.001507 1.105111 2.171490 2.179826 3.513173 3.523254 3.971999 2.644316 2.693134 0.000000 2.644550 3.119630 2.475700 2.631749 4.019284 2.167435 1.108240 3.501283 2.184535 3.973178 3.514780 2.108208 2.776154 2.527870 0.000000 4.145182 2.559931 4.932772 3.400671 5.729804 2.154843 2.847469 1.104690 3.399610 2.180071 2.836289 2.877519 4.594998 2.419630 3.854300 0.000000 5.477115 4.030532 4.618101 2.662848 4.745042 2.180520 3.523331 1.107573 3.989697 2.202091 3.522080 4.158394 3.917706 2.538723 4.322106 1.776809 0.000000 3.858515 4.521640 4.043182 2.814724 4.266379 2.847213 2.167630 3.377615 1.107885 2.824002 2.182500 3.476821 3.527137 3.856562 2.436929 4.061030 4.199446 0.000000 2.535934 3.906499 4.869894 4.102308 5.733378 3.530827 2.187876 3.993133 1.103761 3.518275 2.197195 2.739502 4.752772 4.334491 2.540431 4.232647 5.038500 1.780990 0.000000 5.460885 4.697206 6.233275 4.094201 6.233660 3.528288 4.005277 2.183218 3.515871 1.106615 2.193234 4.539208 5.478821 4.339929 5.023191 2.486998 2.539779 3.840602 4.363345 0.000000 5.427807 5.005818 5.112521 2.867539 4.719032 2.908640 3.443581 2.204343 2.848198 1.111623 2.179631 4.521330 4.173254 3.925592 4.212485 3.106235 2.530062 2.666786 3.850755 1.772452 0.000000 4.460566 4.885646 6.213089 4.491638 6.387563 4.019022 3.525083 3.517372 2.185442 2.192315 1.106748 4.152628 5.623865 5.029758 4.345490 3.846721 4.366901 2.508583 2.532337 2.544755 2.486646 0.000000 3.319036 3.350242 5.911562 4.428528 6.639205 3.412630 2.853740 2.839439 2.184858 2.180437 1.109379 2.875064 5.578809 4.173014 3.874730 2.671135 3.853451 3.097634 2.517605 2.494679 3.090810 1.777685 0.000000 5.582458 5.010577 3.245561 1.020064 2.543104 2.153853 3.170860 2.552610 3.373567 2.816730 3.669031 4.524325 2.102560 2.915351 3.453007 3.627664 2.543721 2.900493 4.421049 3.706617 2.262039 4.281608 4.523628 0.000000 0.995854 2.373371 5.663648 5.712283 7.496026 4.495600 3.280092 5.024849 3.844219 5.404393 4.425941 1.966346 6.164013 4.519361 3.531122 4.539239 6.033601 4.825870 3.445764 6.025949 6.209204 5.174794 3.836797 6.422322 0.000000 7.223731 6.859281 3.263437 2.602334 1.017548 4.074170 4.899359 4.844207 5.201599 5.157484 5.851072 6.304993 2.140286 4.470501 4.667216 5.866790 4.655733 4.438879 6.068048 6.017770 4.434999 6.331490 6.763752 2.371306 8.101049 0.000000 7.163135 6.976343 2.529421 3.270547 1.016630 4.553703 5.112537 5.720655 5.700615 6.253895 6.687979 6.388053 2.063481 4.678509 4.526543 6.603506 5.683570 5.018647 6.388072 7.228986 5.714946 7.270156 7.499773 3.552813 7.998421 1.754171 0.000000 1.0740709 0.5712876 0.4658896 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5368 LenP2D= 18565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.79D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -647.286041342901 -647.210329026191 0.075712316710 -647.529438491589 -0.319109465398 -647.561461491920 -0.032023000331 -647.646996301500 -0.085534809580 -647.651781876291 -0.004785574791 -647.652528226327 -0.000746350036 -647.652622211404 -0.000093985077 -647.652627037587 -0.000004826182 -647.652662980151 -0.000035942564 -647.652663510729 -0.000000530578 -647.652663432214 0.000000078515 -647.652663608249 -0.000000176035 -647.652663619675 -0.000000011426 -647.652663620353 -0.000000000677 -647.652663620434 -0.000000000082 -647.652663620444 -0.000000000010 -647.652663620 17 6.450621377276e+02 -3.225437495470e+03 1.077399531916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13142427e-01 -9.46867213e-01 1.54192774e+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 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008761101 0.018859886 0.023950763 0.012551628 -0.021087863 -0.068144421 -0.003805049 0.043309695 -0.046325950 -0.006246562 0.002549545 -0.012815851 0.008217929 0.004018685 -0.000281014 -0.004150962 0.011676960 0.002555479 -0.006557302 0.011406920 0.000848391 0.000633672 0.001399937 -0.015166162 0.005047469 -0.003939271 0.009525301 0.001494523 -0.006670120 -0.004944593 0.007209711 -0.006277246 -0.000042106 -0.011712475 0.016034844 0.051804505 0.000838003 -0.039341625 0.044263781 -0.001984034 -0.012256060 0.011099244 0.004402246 -0.007149254 -0.011206983 -0.002476010 -0.001519439 0.005082721 -0.001849515 0.001440786 0.001688069 -0.001620951 -0.000505176 -0.000099271 -0.001284010 0.000697289 -0.000232122 -0.000750844 0.000489599 0.000389712 -0.002129370 -0.001393864 0.003383607 0.000033678 -0.000400429 0.001240887 -0.001866416 0.000205207 0.000143579 -0.002806537 -0.001761713 0.003290215 -0.000745548 -0.002913817 -0.003609265 0.004089595 -0.009213496 0.010400060 -0.003293971 0.002340023 -0.006798578 0.068144421 0.015271067 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -647.668220614870 -647.668228473050 -0.000007858180 -647.668228266295 0.000000206755 -647.668228525786 -0.000000259490 -647.668228533664 -0.000000007878 -647.668228536343 -0.000000002679 -647.668228536483 -0.000000000141 -647.668228536496 -0.000000000013 -647.668228536 8 6.446099419540e+02 -3.230046749120e+03 1.080099807367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -18.806406 -18.764141 -18.718284 -14.017998 -14.014547 -10.033137 -10.021623 -9.940206 -9.914834 -9.900713 -9.898203 -9.896840 -9.896129 -1.012892 -0.947649 -0.931823 -0.845508 -0.815685 -0.752730 -0.693650 -0.673687 -0.603267 -0.563284 -0.554233 -0.537935 -0.507302 -0.501503 -0.466944 -0.441775 -0.432211 -0.417458 -0.408014 -0.396421 -0.380565 -0.373454 -0.360906 -0.345012 -0.341210 -0.337674 -0.331575 -0.329946 -0.311018 -0.289991 -0.275490 -0.269640 -0.268233 -0.229117 -0.219845 -0.208321 -0.203163 -0.049840 0.013303 0.033884 0.042176 0.073554 0.091201 0.103531 0.106588 0.109620 0.114158 0.124121 0.137949 0.145934 0.157535 0.168426 0.171416 0.176566 0.178664 0.191640 0.195664 0.203624 0.206466 0.218796 0.225995 0.232206 0.248029 0.251177 0.274234 0.292438 0.294128 0.302369 0.322375 0.329138 0.335967 0.338358 0.361716 0.367662 0.375161 0.391784 0.406989 0.420309 0.425480 0.448782 0.456027 0.460406 0.475472 0.485401 0.490429 0.497018 0.513617 0.516169 0.555915 0.557277 0.596309 0.597892 0.614679 0.630514 0.681065 0.690111 0.716463 0.744076 0.774423 0.788829 0.802818 0.808790 0.825234 0.855936 0.871111 0.883637 0.887058 0.909071 0.933018 0.958721 0.993136 1.001260 1.030165 1.049517 1.063557 1.088316 1.114702 1.132584 1.156601 1.159790 1.183742 1.191850 1.202311 1.271682 1.331312 1.365613 1.404187 1.443762 1.544328 1.619643 1.685938 1.728302 22.363674 22.413494 22.498706 22.606539 22.626754 22.668873 22.673400 22.688287 31.451726 31.504182 41.468475 41.544059 41.562605 29.115967 29.116942 29.118172 22.045890 22.046571 15.957220 15.960866 15.959700 15.955903 15.958524 15.957802 15.956957 15.958230 2.505670 2.335911 2.855487 2.147688 1.949016 1.476072 1.462260 1.496931 1.686608 1.539463 1.642402 1.472399 1.465688 1.520817 1.463753 1.032647 1.429055 1.622576 1.849004 1.305760 1.428556 1.508283 1.383048 2.046544 1.409856 1.433842 1.615019 1.823722 1.354819 1.232947 1.833899 1.449974 1.818655 2.350888 1.972079 1.977984 2.296903 2.272377 2.259493 1.346478 1.539036 1.312734 1.225665 1.306454 1.261081 1.158375 1.190344 1.325965 1.913364 1.487459 1.271660 1.690019 1.539185 1.552216 1.517292 1.428414 1.614058 1.845672 1.296192 1.415735 1.554524 1.364905 1.559290 1.217882 1.752662 1.311708 1.625234 1.346607 1.488481 1.649690 1.926315 1.498874 1.467632 1.701708 2.144375 2.042928 2.286416 2.303368 2.590984 2.495173 2.325067 2.241579 2.242897 2.388505 2.291774 3.212190 2.512070 2.703105 2.012586 2.136642 2.302768 2.200581 2.180050 2.294632 2.056051 2.397898 2.052681 2.354029 2.809501 2.601005 2.749566 2.497133 2.899373 2.938341 2.753486 2.801216 2.795293 3.000879 3.080576 2.910714 2.976722 2.896015 2.730689 2.976902 3.025860 2.770728 2.679461 2.671118 2.856000 2.761855 2.929810 2.991867 2.857449 2.799336 2.706590 3.338028 3.253088 2.952250 3.597771 4.851837 5.102347 5.197097 57.400060 57.403848 57.413597 57.412106 57.408091 57.365398 57.388015 57.390398 80.073338 80.074676 105.853223 105.841601 105.846447 6.446099419540D+02 PT2490.600S Sun Dec 3 05:00:47 2017 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 O O O N N C C C C C C C C H H H H H H H H H H H H H H -0.418702 -0.204030 -0.256192 -0.401918 -0.629028 -0.140246 -0.147117 -0.436705 -0.472325 -0.410728 -0.400030 0.121119 0.223449 0.279416 0.273950 0.252529 0.223549 0.214780 0.231631 0.218052 0.178183 0.204285 0.227395 0.281426 0.371280 0.290378 0.325599 0.00000 -10.03314 -10.02162 -9.94021 -9.91483 -9.90071 -9.89820 -9.89684 -9.89613 -1.01289 -0.94765 -0.93182 -0.84551 -0.81569 -0.75273 -0.69365 -0.67369 -0.60327 -0.56328 -0.55423 -0.53794 -0.50730 -0.50150 -0.46694 -0.44177 -0.43221 -0.41746 -0.40801 -0.39642 -0.38056 -0.37345 -0.36091 -0.34501 -0.34121 -0.33767 -0.33158 -0.32995 -0.31102 -0.28999 -0.27549 -0.26964 -0.26823 -0.22912 -0.21985 -0.20832 -0.20316 -0.04984 0.01330 0.03388 0.04218 0.07355 0.09120 0.10353 0.10659 0.10962 0.11416 0.12412 0.13795 0.14593 0.15753 0.16843 0.17142 0.17657 0.17866 0.19164 0.19566 0.20362 0.20647 0.21880 0.22600 0.23221 0.24803 0.25118 0.27423 0.29244 0.29413 0.30237 0.32238 0.32914 0.33597 0.33836 0.36172 0.36766 0.37516 0.39178 0.40699 0.42031 0.42548 0.44878 0.45603 0.46041 0.47547 0.48540 0.49043 0.49702 0.51362 0.51617 0.55592 0.55728 0.59631 0.59789 0.61468 0.63051 0.68107 0.69011 0.71646 0.74408 0.77442 0.78883 0.80282 0.80879 0.82523 0.85594 0.87111 0.88364 0.88706 0.90907 0.93302 0.95872 0.99314 1.00126 1.03016 1.04952 1.06356 1.08832 1.11470 1.13258 1.15660 1.15979 1.18374 1.19185 1.20231 1.27168 1.33131 1.36561 1.40419 1.44376 1.54433 1.61964 1.68594 1.72830 22.36367 22.41349 22.49871 22.60654 22.62675 22.66887 22.67340 22.68829 31.45173 31.50418 41.46847 41.54406 41.56260 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 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 -18.80641 -18.76414 -18.71828 -14.01800 -14.01455 -10.03314 -10.02162 -9.94021 -9.91483 -9.90071 -9.89820 -9.89684 -9.89613 -1.01289 -0.94765 -0.93182 -0.84551 -0.81569 -0.75273 -0.69365 -0.67369 -0.60327 -0.56328 -0.55423 -0.53794 -0.50730 -0.50150 -0.46694 -0.44177 -0.43221 -0.41746 -0.40801 -0.39642 -0.38056 -0.37345 -0.36091 -0.34501 -0.34121 -0.33767 -0.33158 -0.32995 -0.31102 -0.28999 -0.27549 -0.26964 -0.26823 -0.22912 -0.21985 -0.20832 -0.20316 -0.04984 0.01330 0.03388 0.04218 0.07355 0.09120 0.10353 0.10659 0.10962 0.11416 0.12412 0.13795 0.14593 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13237 0.85935 0.95409 0.89337 1.05988 1.19449 1.18807 0.28556 0.43758 0.41590 1.13253 0.85916 0.97615 0.85325 1.23317 1.08804 1.05579 0.42894 0.39105 0.21808 1.13250 0.85924 0.96968 0.85565 1.23637 1.02653 1.12340 0.43954 0.24082 0.42543 1.15911 0.83124 0.81737 0.71324 1.01302 0.96210 1.14929 0.25191 0.11507 0.41618 1.15908 0.83137 0.81864 0.72538 1.00267 0.98579 1.16275 0.27371 0.20691 0.49136 1.17437 0.81412 0.72849 0.61299 0.78075 0.92944 0.87263 0.00973 0.09084 0.04004 1.17428 0.81400 0.72344 0.62469 0.85746 0.89714 0.88837 0.04207 0.11110 0.05895 1.17426 0.81420 0.71908 0.66078 0.92684 0.85349 0.88955 0.24144 0.06872 0.15150 1.17429 0.81422 0.72155 0.65393 0.92213 0.85368 0.88222 0.18758 0.06588 0.15312 1.17430 0.81427 0.72238 0.62398 0.87954 0.88733 0.88484 0.13694 0.15265 0.13037 1.17429 0.81427 0.72207 0.62994 0.88331 0.88393 0.88944 0.14707 0.12086 0.12492 1.17472 0.81385 0.81090 0.26510 0.82088 0.74561 0.84232 0.13489 0.18028 0.07816 1.17451 0.81448 0.79453 0.12613 0.83394 0.86373 0.78937 0.10635 0.08152 0.15319 0.51261 0.20078 0.50384 0.17599 0.51040 0.23450 0.51363 0.27459 0.51283 0.27839 0.51231 0.24818 0.51452 0.27197 0.51571 0.30776 0.51485 0.28281 0.51366 0.27680 0.49864 0.21299 0.47333 0.15119 0.49469 0.20615 0.48789 0.17228 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 O O O N N C C C C C C C C H H H H H H H H H H H H H H -0.420662 -0.236156 -0.309159 -0.428522 -0.657659 -0.053386 -0.191507 -0.499858 -0.428608 -0.406595 -0.390092 0.133271 0.262227 0.286617 0.320167 0.255100 0.211779 0.208777 0.239518 0.213517 0.176525 0.202333 0.209533 0.288370 0.375480 0.299159 0.339831 0.00000 -4.78054849e-01 -1.80929466e+00 5.94016724e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2151 -4.5988 1.5098 4.9905 -60.8404 -80.2587 -81.9625 10.2610 -3.1307 -0.0159 13.5135 -5.9048 -7.6086 10.2610 -3.1307 -0.0159 -46.0193 -12.9442 -18.2309 15.6188 0.4963 18.8126 -21.0877 -8.9142 -9.5022 3.1720 -1358.4633 -956.2336 -512.1146 148.6215 -24.0264 114.4202 -39.2828 138.8288 -14.3167 -405.5532 -377.6470 -247.4177 -5.0880 38.2545 -14.1398 0 -647.6682285 9.637E-9 2.013E-5 10.046946,-4.3901071,-5.6568389,7.6287746,-2.3275667,-0.0118433 C01 [X(C8H14N2O3)] -0.4780548 -1.8092947 0.5940167 @ -0.000003649 0.000019584 -0.000010832 0.000015578 0.000000032 0.000031251 -0.000002439 0.000025309 0.000007931 -0.000024127 0.000014644 0.000037287 -0.000037084 0.000036504 -0.000031626 0.000061098 0.000016305 0.000036231 -0.000000732 0.000038837 -0.000008761 -0.000012734 -0.000016499 -0.000000294 0.000006823 -0.000002721 -0.000015640 -0.000003883 -0.000013695 0.000010657 0.000003505 0.000005410 -0.000000271 -0.000047471 -0.000055762 -0.000043618 -0.000028940 -0.000052021 0.000016864 -0.000011030 -0.000000274 -0.000033703 -0.000004367 -0.000004298 0.000005240 0.000006936 -0.000010968 0.000001228 0.000002201 -0.000005429 0.000004326 0.000004192 -0.000000589 0.000004135 -0.000000375 0.000008162 0.000000239 0.000004100 -0.000003117 0.000002052 0.000016395 0.000005854 -0.000006031 0.000001076 0.000010462 0.000003402 0.000000682 -0.000003040 -0.000002509 0.000014519 -0.000006074 -0.000031165 -0.000000732 0.000002164 -0.000005199 0.000029340 0.000009447 0.000023982 0.000011121 -0.000018228 0.000004826 172.0972 AuxInfo=1/0/N:11,10,9,8,7,6,12,13,5,4,1,2,3/CRV:7.3,8.3,12.1,13.1/rA:27OO1O1NNCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s1s2s7;s3s4s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000223770 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.0972 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,12,13,5,4,1,2,3/CRV:7.3,8.3,12.1,13.1/rA:27OO1O1NNCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s1s2s7;s3s4s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12687.inp" -scrdir="/scratch/" chk=000223770-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 000223770 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 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000257 0.000076 0.042433 0.010923 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.356619e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 857.6687706354 158 368 158 50 50 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 27 27 27 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 0 172.0972 AuxInfo=1/0/N:11,10,9,8,7,6,12,13,5,4,1,2,3/CRV:7.3,8.3,12.1,13.1/rA:27OO1O1NNCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s1s2s7;s3s4s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314130 0.000000 4.933212 4.651911 0.000000 4.893951 4.308458 2.336392 0.000000 6.640200 6.350353 2.334452 2.359135 0.000000 3.786541 2.874770 2.853514 1.477788 3.740876 0.000000 2.417591 2.491907 3.163815 2.496729 4.429028 1.560569 0.000000 4.435559 3.210024 4.344017 2.471677 4.795138 1.548182 2.570844 0.000000 2.921169 3.599418 4.265513 3.116630 4.943758 2.581113 1.555929 2.986678 0.000000 4.724012 4.128989 5.200622 3.106366 5.278779 2.583054 3.006791 1.550115 2.555056 0.000000 3.706372 3.841144 5.380741 3.709679 5.803348 3.010522 2.569649 2.556206 1.546966 1.547842 0.000000 1.405230 1.253118 4.132462 3.815625 5.773656 2.533850 1.520306 3.173553 2.551290 3.775961 3.166579 0.000000 5.347105 4.969462 1.271865 1.390932 1.398060 2.501965 3.162730 3.779424 3.955423 4.467382 4.877952 4.421937 0.000000 3.972528 2.615995 2.685545 2.100441 4.001506 1.105111 2.171491 2.179826 3.513174 3.523254 3.971999 2.644317 2.693134 0.000000 2.644550 3.119629 2.475701 2.631749 4.019284 2.167435 1.108240 3.501283 2.184535 3.973178 3.514779 2.108207 2.776154 2.527870 0.000000 4.145182 2.559931 4.932773 3.400671 5.729804 2.154843 2.847469 1.104690 3.399609 2.180071 2.836288 2.877519 4.594998 2.419630 3.854299 0.000000 5.477115 4.030532 4.618101 2.662847 4.745041 2.180519 3.523332 1.107573 3.989697 2.202091 3.522080 4.158393 3.917705 2.538722 4.322105 1.776809 0.000000 3.858515 4.521639 4.043182 2.814723 4.266378 2.847213 2.167629 3.377615 1.107885 2.824001 2.182500 3.476820 3.527137 3.856562 2.436928 4.061030 4.199445 0.000000 2.535934 3.906499 4.869894 4.102307 5.733378 3.530827 2.187875 3.993133 1.103761 3.518275 2.197196 2.739501 4.752772 4.334492 2.540430 4.232647 5.038500 1.780989 0.000000 5.460885 4.697205 6.233275 4.094200 6.233659 3.528288 4.005277 2.183218 3.515871 1.106614 2.193234 4.539207 5.478821 4.339928 5.023190 2.486998 2.539779 3.840601 4.363345 0.000000 5.427807 5.005818 5.112521 2.867538 4.719032 2.908640 3.443581 2.204343 2.848198 1.111623 2.179631 4.521330 4.173253 3.925592 4.212485 3.106235 2.530062 2.666786 3.850755 1.772452 0.000000 4.460566 4.885646 6.213089 4.491637 6.387563 4.019022 3.525083 3.517373 2.185441 2.192315 1.106748 4.152628 5.623865 5.029759 4.345489 3.846721 4.366902 2.508583 2.532338 2.544755 2.486646 0.000000 3.319037 3.350242 5.911563 4.428527 6.639204 3.412630 2.853740 2.839439 2.184858 2.180437 1.109379 2.875064 5.578809 4.173014 3.874730 2.671134 3.853451 3.097633 2.517606 2.494679 3.090809 1.777686 0.000000 5.582458 5.010576 3.245562 1.020063 2.543104 2.153853 3.170860 2.552610 3.373567 2.816729 3.669031 4.524325 2.102560 2.915351 3.453007 3.627664 2.543720 2.900492 4.421048 3.706617 2.262039 4.281608 4.523628 0.000000 0.995854 2.373371 5.663649 5.712284 7.496026 4.495601 3.280092 5.024850 3.844220 5.404394 4.425941 1.966347 6.164014 4.519362 3.531122 4.539239 6.033602 4.825870 3.445765 6.025950 6.209204 5.174794 3.836798 6.422322 0.000000 7.223731 6.859281 3.263436 2.602334 1.017548 4.074170 4.899360 4.844207 5.201600 5.157485 5.851073 6.304993 2.140286 4.470501 4.667216 5.866791 4.655733 4.438880 6.068049 6.017769 4.435000 6.331490 6.763752 2.371306 8.101050 0.000000 7.163135 6.976342 2.529421 3.270547 1.016631 4.553703 5.112536 5.720655 5.700615 6.253895 6.687978 6.388053 2.063481 4.678509 4.526543 6.603507 5.683569 5.018646 6.388071 7.228985 5.714945 7.270155 7.499773 3.552813 7.998421 1.754171 0.000000 C8H14N2O3 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 0 172.0972 AuxInfo=1/0/N:11,10,9,8,7,6,12,13,5,4,1,2,3/CRV:7.3,8.3,12.1,13.1/rA:27OO1O1NNCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s1s2s7;s3s4s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0740709 0.5712877 0.4658896 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= 5671 NPrTT= 28756 LenC2= 5368 LenP2D= 18565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.79D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -647.300365810423 -647.153453906508 0.146911903915 -647.522153103011 -0.368699196503 -647.575023477191 -0.052870374180 -647.655867370930 -0.080843893739 -647.666441312477 -0.010573941547 -647.668017526089 -0.001576213612 -647.668189231767 -0.000171705678 -647.668196867049 -0.000007635282 -647.668229018137 -0.000032151087 -647.668229129379 -0.000000111243 -647.668229262268 -0.000000132889 -647.668229336862 -0.000000074594 -647.668229367401 -0.000000030539 -647.668229368860 -0.000000001458 -647.668229368968 -0.000000000109 -647.668229368983 -0.000000000014 -647.668229368987 -0.000000000005 -647.668229369 18 6.446099611567e+02 -3.230046807346e+03 1.080099846185e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913359. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.43D-15 1.19D-09 XBig12= 1.14D+02 4.03D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.43D-15 1.19D-09 XBig12= 7.06D+01 2.55D+00. 81 vectors produced by pass 2 Test12= 6.43D-15 1.19D-09 XBig12= 1.61D-01 6.01D-02. 81 vectors produced by pass 3 Test12= 6.43D-15 1.19D-09 XBig12= 9.79D-05 1.18D-03. 48 vectors produced by pass 4 Test12= 6.43D-15 1.19D-09 XBig12= 6.41D-09 7.05D-06. 5 vectors produced by pass 5 Test12= 6.43D-15 1.19D-09 XBig12= 3.26D-13 3.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 377 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.253 -4.034 104.910 4.186 0.771 90.092 175.295 -12.940 181.056 13.224 0.900 166.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1236.600S Sun Dec 3 05:06:02 2017 -18.80641 -18.76414 -18.71828 -14.01800 -14.01454 -10.03313 -10.02162 -9.94021 -9.91483 -9.90071 -9.89820 -9.89684 -9.89612 -1.01289 -0.94765 -0.93183 -0.84551 -0.81568 -0.75273 -0.69365 -0.67368 -0.60327 -0.56328 -0.55423 -0.53794 -0.50730 -0.50150 -0.46694 -0.44179 -0.43221 -0.41745 -0.40801 -0.39642 -0.38057 -0.37345 -0.36090 -0.34501 -0.34121 -0.33767 -0.33158 -0.32995 -0.31102 -0.28999 -0.27549 -0.26964 -0.26823 -0.22912 -0.21984 -0.20832 -0.20316 -0.04984 0.01330 0.03389 0.04217 0.07356 0.09120 0.10353 0.10659 0.10963 0.11416 0.12413 0.13795 0.14594 0.15754 0.16843 0.17141 0.17657 0.17867 0.19164 0.19567 0.20363 0.20647 0.21880 0.22600 0.23221 0.24803 0.25118 0.27422 0.29243 0.29413 0.30237 0.32235 0.32910 0.33597 0.33837 0.36171 0.36769 0.37518 0.39178 0.40701 0.42032 0.42548 0.44879 0.45603 0.46041 0.47547 0.48541 0.49043 0.49702 0.51363 0.51617 0.55587 0.55729 0.59632 0.59788 0.61469 0.63052 0.68107 0.69011 0.71649 0.74408 0.77440 0.78884 0.80280 0.80876 0.82522 0.85592 0.87110 0.88365 0.88707 0.90907 0.93300 0.95872 0.99314 1.00125 1.03015 1.04951 1.06356 1.08832 1.11470 1.13258 1.15658 1.15978 1.18374 1.19184 1.20231 1.27169 1.33130 1.36563 1.40416 1.44377 1.54432 1.61965 1.68596 1.72831 22.36368 22.41350 22.49871 22.60654 22.62676 22.66887 22.67340 22.68829 31.45173 31.50418 41.46847 41.54406 41.56260 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 O O O N N C C C C C C C C H H H H H H H H H H H H H H -0.420687 -0.236197 -0.309135 -0.428640 -0.657661 -0.053377 -0.191337 -0.499851 -0.428618 -0.406353 -0.390250 0.133376 0.262264 0.286562 0.320104 0.255056 0.211746 0.208755 0.239512 0.213479 0.176496 0.202338 0.209550 0.288397 0.375491 0.299147 0.339833 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N C C C C C C C C -0.045196 -0.236197 -0.309135 -0.140243 -0.018681 0.233186 0.128768 -0.033048 0.019649 -0.016379 0.021638 0.133376 0.262264 0.00000 -4.68322616e-01 1.79217408e+00 -6.50799328e-01 1.19252755e+02 -4.03378172e+00 1.04909929e+02 4.18635024e+00 7.70731893e-01 9.00918839e+01 -13.0511 0.0005 0.0005 0.0009 8.5043 24.9840 37.5226 54.8317 71.5213 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.8426 54.5975 71.5054 84.2616 130.0769 177.1626 205.4903 233.5780 249.0712 288.5275 328.0869 364.2356 404.2477 449.4204 454.7387 476.8488 502.2503 508.3930 555.7154 605.4400 637.0796 652.7182 699.9363 722.6647 779.1527 807.9488 846.1039 867.6466 885.1880 913.3565 951.0744 995.9666 1033.1241 1041.3860 1051.5602 1057.1840 1076.5373 1106.0063 1126.4568 1157.6522 1181.6235 1242.2185 1250.9362 1269.2799 1277.1315 1281.7689 1317.5688 1332.1648 1341.0805 1341.7729 1353.6586 1356.0073 1378.1002 1462.9417 1464.9062 1472.0006 1475.2394 1493.3894 1597.3720 1642.2826 1646.1864 2949.0571 2971.4496 2990.0308 2994.2860 3002.1401 3028.3560 3034.1864 3037.6297 3064.4957 3068.6153 3510.9342 3540.4344 3556.3978 3699.3720 8.5975 5.7516 4.3421 5.7446 3.3702 3.4375 4.0925 1.3258 2.5554 2.7811 4.8960 1.8424 3.4206 3.2252 1.2396 2.2018 2.6766 1.1823 2.6364 1.9827 3.7930 2.2277 3.3606 7.1665 2.2174 2.7316 1.9814 2.3430 2.2155 2.4315 1.9921 2.8474 2.3753 2.1204 1.6525 1.7820 1.9358 1.2197 1.6547 2.0463 1.8777 1.3213 1.4414 1.5092 1.6096 1.3827 1.5692 1.5189 1.4804 1.4320 1.5844 1.4799 1.4991 1.1201 1.0854 1.1876 1.1268 1.8793 1.4266 3.0375 8.5584 1.0675 1.0628 1.0675 1.0647 1.0794 1.0913 1.0876 1.0989 1.0986 1.0990 1.0639 1.0480 1.0747 1.1040 0.0069 0.0101 0.0131 0.0240 0.0336 0.0636 0.1018 0.0426 0.0934 0.1364 0.3105 0.1440 0.3293 0.3838 0.1510 0.2950 0.3978 0.1800 0.4797 0.4282 0.9070 0.5592 0.9700 2.2051 0.7931 1.0506 0.8357 1.0392 1.0228 1.1951 1.0617 1.6642 1.4938 1.3548 1.0766 1.1734 1.3218 0.8790 1.2371 1.6157 1.5447 1.2013 1.3289 1.4326 1.5469 1.3384 1.6050 1.5881 1.5687 1.5190 1.7105 1.6033 1.6774 1.4125 1.3723 1.5162 1.4449 2.4694 2.1447 4.8268 13.6647 5.4702 5.5288 5.6229 5.6245 5.7318 5.8968 5.8993 5.9743 6.0789 6.0971 7.7268 7.7397 8.0087 8.9014 0.8732 10.5519 8.7658 3.1890 2.4424 0.6781 10.0745 8.6593 3.4548 2.0795 6.8824 0.9265 4.4598 15.9464 379.2252 1.2850 50.4558 11.0581 44.4426 40.9043 9.6468 53.0423 14.4887 23.2318 0.9071 0.8100 4.5763 7.1087 6.2863 8.0379 20.1571 89.2996 4.2054 178.2816 13.2028 0.8276 16.1672 24.2665 0.7954 2.2965 6.8253 1.7951 12.8181 14.7254 4.9145 17.0644 90.7932 31.7657 13.6472 5.6227 19.6111 9.7468 6.3430 26.9375 2.8634 79.3469 103.2207 328.5234 94.9176 279.3387 202.1457 40.4077 29.5302 29.7131 35.8232 7.1761 59.0543 28.2338 50.5489 19.9110 31.6512 20.8137 40.8816 8.1975 35.5668 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.31 0.40 0.03 -0.27 -0.33 0.09 0.00 0.03 -0.06 0.01 0.01 0.04 -0.02 0.06 0.10 0.02 0.00 0.01 -0.01 -0.04 0.01 0.06 0.00 -0.05 -0.07 -0.09 -0.05 0.01 -0.03 -0.10 -0.05 -0.06 -0.13 -0.01 -0.02 0.04 0.00 0.03 0.02 0.03 0.02 0.04 -0.02 -0.08 0.09 0.08 0.01 -0.08 0.11 0.03 -0.02 -0.10 -0.12 -0.02 -0.10 -0.11 -0.05 0.04 -0.02 -0.15 -0.01 -0.04 -0.06 -0.10 -0.09 -0.16 -0.02 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