Gaussian 09 GINC-KIMIK2070 CBGUSER 000273446 EM64L-G09RevD.01 13-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 210.1219999999999 0 1 AuxInfo=1/0/N:14,7,8,16,9,11,13,12,10,15,6,5,2,1,4,3/E:(2,3)/CRV:1.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:33O1O1OO1NCCCC3C3CC3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s6;s1s5;s10;s2s11;s12;s9;s3s4s13;s3;s5;s7;s7;s7;s8;s8;s8;s9;s11;s11;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20914.inp" -scrdir="/scratch/" chk=000273446.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 000273446 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 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 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 13 13 13 14 14 16 16 16 10 12 15 16 15 6 10 17 7 8 9 18 19 20 21 22 23 14 24 11 12 25 26 13 15 27 28 29 30 31 32 33 1.222 1.2091 1.3738 1.4554 1.2081 1.5061 1.3838 1.0285 1.5376 1.5359 1.5247 1.1025 1.0943 1.0939 1.1024 1.0948 1.0941 1.3306 1.091 1.5261 1.4963 1.1249 1.1167 1.523 1.4968 1.1199 1.1159 1.0816 1.0821 1.0957 1.0948 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 6 10 5 5 5 7 7 8 6 6 6 18 18 19 6 6 6 21 21 22 6 6 14 1 1 5 10 10 10 12 12 25 2 2 11 12 12 12 15 15 27 9 9 29 3 3 4 3 3 3 31 31 32 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 10 17 17 7 8 9 8 9 9 18 19 20 19 20 20 21 22 23 22 23 23 14 24 24 5 11 11 12 25 26 25 26 26 11 13 13 15 27 28 27 28 28 29 30 30 4 13 13 31 32 33 32 33 33 116.6219 122.6642 116.526 120.0639 109.0207 109.5108 107.4467 110.43 110.4528 109.9201 110.491 112.1114 111.582 107.2298 107.053 108.1397 110.7437 111.9258 111.241 107.2378 107.6655 107.8278 124.2156 114.4186 121.3587 123.652 119.3492 116.9397 118.0391 108.5222 106.8411 108.43 111.5743 102.2532 124.5825 119.5588 115.8586 114.1165 109.3087 109.6762 109.4845 110.4203 103.2757 123.0381 123.9335 113.0281 122.5361 108.1791 129.2848 102.3527 109.8762 109.3205 112.0539 112.0237 110.8675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 10 10 10 17 17 17 6 6 17 17 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 7 7 8 8 6 6 24 24 1 1 1 5 5 5 10 10 25 25 26 26 2 2 2 11 11 11 12 12 27 27 28 28 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 16 16 16 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 4 13 31 32 33 7 8 9 7 8 9 1 11 1 11 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 14 24 14 24 14 24 29 30 29 30 12 25 26 12 25 26 2 13 2 13 2 13 15 27 28 15 27 28 3 4 3 4 3 4 -0.8147 179.1097 175.8189 56.6164 -65.2625 -61.4074 59.514 178.8713 108.6896 -130.3889 -11.0317 -2.0472 -179.2257 -171.8058 11.0156 60.8968 -58.6508 179.876 -59.4608 -179.0084 59.5184 178.739 59.1913 -62.2818 -62.5873 57.0191 177.719 57.476 177.0824 -62.2176 179.5902 -60.8033 59.8966 -53.423 127.5381 -172.2273 8.7338 65.6721 -113.3668 -179.2589 0.5355 -0.2837 179.5106 144.5166 -91.691 17.8979 -38.1778 85.6146 -164.7965 23.4513 -156.6049 -100.3871 79.5567 147.7539 -32.3023 131.8171 8.8555 -103.7074 -48.1296 -171.0913 76.3458 178.353 -1.7294 -58.781 121.1366 54.2759 -125.8064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 198 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= 8515 NPrTT= 43165 LenC2= 7459 LenP2D= 24111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.99D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00276 0.00286 0.00391 0.00430 0.00545 0.00695 0.00955 0.00963 0.01203 0.01738 0.02037 0.02437 0.03007 0.03147 0.03187 0.03786 0.04147 0.04338 0.04830 0.05363 0.05534 0.05601 0.05639 0.05663 0.06013 0.06242 0.06312 0.06469 0.09976 0.10161 0.10573 0.10660 0.13385 0.14219 0.14609 0.14916 0.15727 0.15904 0.15985 0.15999 0.16001 0.16010 0.16026 0.16041 0.16051 0.16198 0.16294 0.16488 0.17377 0.21227 0.22936 0.23531 0.24063 0.24597 0.25075 0.25237 0.25595 0.26042 0.26989 0.28579 0.28872 0.29130 0.30281 0.31118 0.31254 0.31605 0.31885 0.31974 0.31999 0.32873 0.33388 0.33511 0.34151 0.34220 0.34277 0.34286 0.34318 0.34355 0.34394 0.34703 0.34986 0.35798 0.36096 0.38146 0.43593 0.49037 0.50312 0.51850 0.60631 0.77405 0.96588 0.99190 RFO step: Lambda=-7.04796338D-08. 1 2 3 0.00203901 0.00000332 0.00000000 0.00000277 0.00000005 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 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 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 2.40344 2.39098 2.62958 2.81079 2.36383 2.80960 2.58870 1.94466 2.94763 2.94352 2.88494 2.08312 2.08601 2.08818 2.08375 2.08642 2.08856 2.56235 2.07929 2.93233 2.87359 2.09917 2.08475 2.89082 2.88496 2.08763 2.09224 2.07027 2.07278 2.07544 2.08341 2.08345 2.02016 2.18190 2.07856 2.02236 1.92584 1.91140 1.91624 1.91812 1.88945 1.90253 1.91528 1.92601 1.91955 1.90739 1.90268 1.89260 1.91505 1.92925 1.92280 1.90523 1.89690 1.89413 2.25193 1.96042 2.07067 2.18929 2.07068 2.02253 2.08167 1.87697 1.86195 1.85649 1.93534 1.83614 2.14867 2.08572 2.04875 1.98294 1.89958 1.91629 1.90062 1.89221 1.86879 2.10020 2.16742 2.01553 2.15714 1.91449 2.21134 1.82607 1.92059 1.92171 1.94264 1.94284 1.90882 -0.02008 3.10068 -3.13170 1.06297 -1.04236 -1.01343 1.10018 -3.09463 2.09817 -2.07140 0.01697 0.00501 -3.09596 -3.10745 0.07476 1.07541 -1.02748 -3.11477 -1.03420 -3.13709 1.05881 -3.11039 1.06991 -1.01738 -1.04708 1.05505 -3.13483 1.07120 -3.10986 -1.01655 3.13935 -1.04171 1.05159 0.16959 -2.99209 -1.93379 1.18772 2.26337 -0.89831 3.12817 -0.00535 0.00774 -3.12578 2.65125 -1.51894 0.44365 -0.52805 1.58495 -2.73565 0.57338 -2.55868 -1.54986 1.60126 2.74596 -0.38611 2.21097 0.09024 -1.95013 -0.93980 -3.06053 1.18229 2.92915 -0.23409 -1.23388 1.88606 0.79370 -2.36954 -0.00006 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-0.00004 0.00007 -0.00008 0.00004 -0.00083 -0.00105 -0.00075 -0.00111 -0.00133 -0.00103 0.00088 0.00065 0.00119 0.00096 0.00079 0.00056 -0.00004 0.00038 0.00004 0.00018 0.00060 0.00026 -0.00280 -0.00343 -0.00325 -0.00388 -0.00295 -0.00358 2.40335 2.39089 2.62954 2.81086 2.36388 2.80963 2.58875 1.94465 2.94752 2.94352 2.88505 2.08314 2.08602 2.08817 2.08374 2.08641 2.08855 2.56234 2.07931 2.93245 2.87361 2.09915 2.08473 2.89095 2.88503 2.08764 2.09217 2.07026 2.07276 2.07544 2.08340 2.08344 2.02024 2.18192 2.07847 2.02242 1.92572 1.91141 1.91638 1.91809 1.88958 1.90239 1.91534 1.92610 1.91961 1.90731 1.90258 1.89256 1.91509 1.92924 1.92277 1.90518 1.89694 1.89413 2.25212 1.96027 2.07063 2.18936 2.07080 2.02232 2.08142 1.87684 1.86200 1.85654 1.93539 1.83643 2.14864 2.08587 2.04863 1.98262 1.89945 1.91651 1.90053 1.89233 1.86904 2.10018 2.16751 2.01547 2.15715 1.91467 2.21114 1.82609 1.92059 1.92170 1.94264 1.94283 1.90882 -0.02008 3.10007 -3.13198 1.06267 -1.04265 -1.01337 1.10015 -3.09475 2.09740 -2.07228 0.01602 0.00471 -3.09597 -3.10694 0.07557 1.07518 -1.02772 -3.11504 -1.03434 -3.13724 1.05862 -3.11043 1.06986 -1.01747 -1.04720 1.05488 -3.13502 1.07092 -3.11019 -1.01690 3.13912 -1.04199 1.05131 0.16744 -2.99420 -1.93596 1.18558 2.26123 -0.90041 3.12813 -0.00528 0.00766 -3.12574 2.65043 -1.51999 0.44290 -0.52915 1.58362 -2.73668 0.57426 -2.55803 -1.54867 1.60222 2.74675 -0.38554 2.21092 0.09062 -1.95009 -0.93962 -3.05993 1.18255 2.92635 -0.23752 -1.23713 1.88218 0.79075 -2.37312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000013 0.009798 0.002039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.686102e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 13 13 13 14 14 16 16 16 10 12 15 16 15 6 10 17 7 8 9 18 19 20 21 22 23 14 24 11 12 25 26 13 15 27 28 29 30 31 32 33 1.2718 1.2653 1.3915 1.4874 1.2509 1.4868 1.3699 1.0291 1.5598 1.5576 1.5266 1.1023 1.1039 1.105 1.1027 1.1041 1.1052 1.3559 1.1003 1.5517 1.5206 1.1108 1.1032 1.5298 1.5267 1.1047 1.1072 1.0955 1.0969 1.0983 1.1025 1.1025 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 6 6 10 5 5 5 7 7 8 6 6 6 18 18 19 6 6 6 21 21 22 6 6 14 1 1 5 10 10 10 12 12 25 2 2 11 12 12 12 15 15 27 9 9 29 3 3 4 3 3 3 31 31 32 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 10 17 17 7 8 9 8 9 9 18 19 20 19 20 20 21 22 23 22 23 23 14 24 24 5 11 11 12 25 26 25 26 26 11 13 13 15 27 28 27 28 28 29 30 30 4 13 13 31 32 33 32 33 33 115.7466 125.0137 119.0929 115.8729 110.3425 109.5152 109.7922 109.9001 108.2577 109.0071 109.7373 110.3521 109.9824 109.2852 109.0156 108.438 109.7243 110.5378 110.1681 109.1619 108.6842 108.5255 129.0259 112.3238 118.6408 125.4368 118.6412 115.8825 119.2709 107.5425 106.682 106.3692 110.8867 105.203 123.11 119.503 117.3848 113.614 108.8381 109.7953 108.8973 108.4158 107.0739 120.3326 124.1843 115.4816 123.595 109.6921 126.7007 104.6261 110.0416 110.1058 111.3049 111.3168 109.3671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 15 15 15 10 10 10 17 17 17 6 6 17 17 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 7 7 8 8 6 6 24 24 1 1 1 5 5 5 10 10 25 25 26 26 2 2 2 11 11 11 12 12 27 27 28 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 15 15 16 16 16 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 4 13 31 32 33 7 8 9 7 8 9 1 11 1 11 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 14 24 14 24 14 24 29 30 29 30 12 25 26 12 25 26 2 13 2 13 2 13 15 27 28 15 27 28 3 4 3 4 3 -1.1505 177.6558 -179.433 60.9036 -59.723 -58.0651 63.0359 -177.3092 120.2162 -118.6827 0.9721 0.2871 -177.3857 -178.0438 4.2834 61.6164 -58.8702 -178.4629 -59.2551 -179.7418 60.6655 -178.2121 61.3013 -58.2914 -59.9931 60.45 -179.6124 61.3753 -178.1816 -58.244 179.8712 -59.6857 60.2519 9.7168 -171.434 -110.7981 68.0511 129.6815 -51.4693 179.2307 -0.3067 0.4437 -179.0937 151.9055 -87.0289 25.4192 -30.2548 90.8107 -156.7412 32.8522 -146.6017 -88.8004 91.7456 157.3317 -22.1223 126.679 5.1702 -111.7342 -53.8465 -175.3553 67.7403 167.8279 -13.4123 -70.6963 108.0635 45.4755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1219999999999 AuxInfo=1/0/N:14,7,8,16,9,11,13,12,10,15,6,5,2,1,4,3/E:(2,3)/CRV:1.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:33O1O1OO1NCCCC3C3CC3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s6;s1s5;s10;s2s11;s12;s9;s3s4s13;s3;s5;s7;s7;s7;s8;s8;s8;s9;s11;s11;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.112906 0.000000 6.458623 4.600835 0.000000 5.071026 3.908487 2.265394 0.000000 2.298371 2.772322 6.551056 5.128388 0.000000 2.885084 4.104374 8.045274 6.596346 1.506146 0.000000 3.061004 4.659698 8.522740 7.358766 2.478325 1.537573 0.000000 3.007627 5.243065 8.701372 6.981593 2.484495 1.535912 2.524248 0.000000 4.347453 4.415093 8.742432 7.331568 2.443414 1.524717 2.515412 2.505904 0.000000 1.222045 2.958825 5.788707 4.376186 1.383803 2.536365 3.071552 3.064699 3.769103 0.000000 2.377052 2.398859 4.276230 2.916396 2.481384 3.905024 4.475583 4.465850 4.895589 1.526064 0.000000 3.629002 1.209089 3.708643 2.919952 2.977149 4.447396 4.966402 5.359469 5.086322 2.591244 1.496295 0.000000 4.779255 2.366104 2.326103 2.447449 4.487298 5.952469 6.360811 6.826849 6.590860 3.919662 2.558609 1.523045 0.000000 5.054752 4.531294 8.739081 7.205429 2.968831 2.525263 3.784802 3.131408 1.330619 4.304730 5.173803 5.258391 6.718405 0.000000 5.269014 3.513901 1.373761 1.208119 5.250048 6.750150 7.331249 7.364773 7.455188 4.521893 2.998767 2.534383 1.496820 7.437056 0.000000 7.366157 5.865730 1.455390 2.690616 7.609133 9.100576 9.675428 9.587679 9.827752 6.783170 5.266829 4.935630 3.691882 9.732196 2.407739 0.000000 3.202609 2.071068 6.252967 4.943015 1.028511 2.170246 3.146624 3.288158 2.490799 2.097320 2.641249 2.619471 4.125492 2.710315 4.975446 7.359429 0.000000 2.401971 4.868439 8.243567 7.115087 2.737311 2.183236 1.102517 2.770818 3.477215 2.797914 4.205219 4.915510 6.205678 4.661864 7.095340 9.350495 3.579980 0.000000 3.586184 4.279194 8.300905 7.387724 2.740197 2.197371 1.094346 3.492261 2.783322 3.376698 4.558030 4.735400 6.050302 4.026121 7.189536 9.551742 3.123228 1.768587 0.000000 3.942552 5.692280 9.615490 8.412785 3.445003 2.190473 1.093921 2.784234 2.799690 4.090690 5.536965 6.050189 7.452086 4.102837 8.417583 10.758749 4.082134 1.766233 1.771912 0.000000 2.349816 5.459497 8.459899 6.751392 2.762696 2.184856 2.758309 1.102361 3.472071 2.814052 4.222493 5.343275 6.715147 4.151055 7.160550 9.289517 3.727115 2.546517 3.770975 3.102711 0.000000 3.479910 5.300454 8.586122 6.696426 2.732871 2.193932 3.491106 1.094785 2.781770 3.339253 4.512743 5.401127 6.845770 2.914892 7.219876 9.367668 3.352614 3.770253 4.355404 3.808985 1.768905 0.000000 3.923245 6.185951 9.781706 8.075225 3.446606 2.184850 2.800379 1.094061 2.763977 4.095512 5.534965 6.385784 7.866742 3.452743 8.449143 10.680385 4.183911 3.154634 3.812389 2.615113 1.773173 1.768877 0.000000 5.024188 5.014441 9.478699 8.222932 3.268456 2.211450 2.559007 3.233463 1.091034 4.538606 5.698432 5.779132 7.245747 2.114678 8.240029 10.637740 3.293090 3.648536 2.609113 2.539619 4.150220 3.697616 3.213297 0.000000 2.915774 2.992583 4.235383 2.368065 2.959785 4.343080 5.182534 4.625545 5.244824 2.164505 1.124942 2.137451 2.969597 5.283944 2.892819 4.977146 3.067844 4.957261 5.402798 6.189804 4.395616 4.414628 5.719380 6.173011 0.000000 2.470952 3.246920 4.024723 2.941338 3.367799 4.660820 4.983183 5.109325 5.808048 2.136188 1.116688 2.171333 2.676157 6.202599 2.935634 4.950008 3.671070 4.482676 5.072212 6.026672 4.649636 5.253751 6.147876 6.552142 1.745194 0.000000 5.701902 2.495132 2.583588 3.155130 5.062778 6.488316 6.906334 7.495475 6.908113 4.742765 3.496250 2.168361 1.119891 6.943786 2.147759 3.962215 4.504866 6.887303 6.466456 7.976911 7.511375 7.491416 8.504167 7.492353 3.870750 3.760254 0.000000 4.845454 2.993373 2.561529 3.184471 4.903947 6.286567 6.437215 7.197562 7.052417 4.183559 2.959522 2.170142 1.115935 7.362558 2.156703 3.959154 4.682256 6.154589 6.059392 7.518751 6.979139 7.363929 8.205010 7.611706 3.599903 2.721881 1.753121 0.000000 6.122550 5.191491 9.454218 7.991345 3.986455 3.523241 4.632940 4.119366 2.123572 5.339724 6.122748 6.044106 7.444977 1.081562 8.190358 10.452157 3.589757 5.590774 4.755050 4.823859 5.174737 3.872557 4.276819 2.488180 6.215167 7.178180 7.538958 8.126398 0.000000 4.856331 4.363395 8.208888 6.510810 2.874275 2.815573 4.278606 3.124399 2.132870 4.052940 4.751945 4.937681 6.356518 1.082127 6.881417 9.088887 2.607772 4.982165 4.619989 4.732506 4.037362 2.576355 3.651402 3.099884 4.648503 5.805581 6.638524 7.101303 1.804562 0.000000 8.205874 6.589380 2.000276 3.735632 8.486674 9.978204 10.457953 10.534515 10.703970 7.648907 6.136819 5.700882 4.318805 10.650657 3.254354 1.095733 8.218206 10.111379 10.262304 11.547481 10.221651 10.366598 11.622946 11.465023 5.960919 5.747069 4.442273 4.391546 11.352251 10.054413 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13241 0.85928 0.96646 0.84389 1.29747 1.04207 1.08186 0.41691 0.37197 0.23723 1.13244 0.85923 0.97311 0.84485 1.27480 0.97735 1.15737 0.36228 0.34787 0.26440 1.13235 0.85931 0.95022 0.87870 1.00832 1.19188 1.24024 0.15666 0.38511 0.44547 1.13245 0.85922 0.97322 0.83975 1.28807 1.08777 1.03853 0.41700 0.23776 0.33325 1.15923 0.83102 0.82296 0.76129 0.94486 1.14973 0.99823 0.13127 0.49134 0.17871 1.17442 0.81402 0.74139 0.47402 0.75042 0.89904 0.89667 -0.02547 -0.04926 -0.02984 1.17421 0.81426 0.72436 0.71333 0.92735 0.85991 0.94154 0.22161 0.13038 0.25852 1.17422 0.81426 0.72579 0.69687 0.92120 0.89791 0.90709 0.21809 0.18920 0.19244 1.17446 0.81401 0.76155 0.46711 0.81398 0.92274 0.85509 0.19912 0.06027 0.05517 1.17446 0.81404 0.78644 0.24652 0.89861 0.76000 0.85746 0.03906 0.13698 0.06120 1.17417 0.81405 0.72129 0.70931 0.89179 0.93654 0.89631 0.13434 0.23833 0.13793 1.17459 0.81387 0.79396 0.31947 0.91153 0.67794 0.89043 0.00703 0.13057 0.02783 1.17418 0.81407 0.72409 0.70236 0.88236 0.89789 0.94082 0.10279 0.16142 0.24467 1.17439 0.81421 0.75384 0.58175 0.82150 0.91597 0.90444 0.27136 0.14537 0.22166 1.17455 0.81399 0.80618 0.20336 0.82701 0.88037 0.77338 0.02451 0.08494 0.14228 1.17433 0.81431 0.75410 0.66647 0.84155 0.85825 0.94913 0.14498 0.12601 0.17775 0.47892 0.16375 0.50690 0.22451 0.51454 0.26440 0.51516 0.27162 0.50645 0.22549 0.51489 0.26454 0.51489 0.26547 0.51775 0.25716 0.48527 0.21007 0.49859 0.24090 0.49457 0.21680 0.49495 0.22904 0.51885 0.25702 0.51861 0.25097 0.51414 0.24804 0.51280 0.24363 0.51363 0.24442 3.1573 0.3654 -1.6195 3.5672 -71.6946 -94.9538 -104.6239 2.8110 6.4853 -0.6442 18.7295 -4.5297 -14.1998 2.8110 6.4853 -0.6442 157.7400 -46.7667 -14.0621 20.3802 8.0141 -0.9900 26.8966 -3.8044 -5.3716 -2.1086 -5242.1277 -604.6043 -811.7092 -15.1844 82.7544 -339.4303 17.3098 27.0931 25.9261 -1053.7390 -1088.7332 -222.7007 8.8169 -7.4983 -121.5976 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 0 210.1219999999999 AuxInfo=1/0/N:14,7,8,16,9,11,13,12,10,15,6,5,2,1,4,3/E:(2,3)/CRV:1.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:33O1O1OO1NCCCC3C3CC3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s6;s1s5;s10;s2s11;s12;s9;s3s4s13;s3;s5;s7;s7;s7;s8;s8;s8;s9;s11;s11;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.302492 0.000000 6.448792 4.717927 0.000000 5.327861 3.865692 2.329651 0.000000 2.348302 2.777932 6.590697 5.349172 0.000000 2.965935 4.084715 8.060028 6.811555 1.486778 0.000000 3.103204 4.907608 8.532206 7.612506 2.501185 1.559818 0.000000 3.173239 5.148348 8.799115 7.254776 2.486772 1.557646 2.552117 0.000000 4.437980 4.306225 8.779060 7.552314 2.465419 1.526644 2.501150 2.511145 0.000000 1.271845 3.060863 5.814641 4.615337 1.369881 2.534619 3.096158 3.118013 3.784763 0.000000 2.432562 2.452581 4.311452 3.100257 2.477949 3.903853 4.538718 4.504557 4.901758 1.551720 0.000000 3.749130 1.265253 3.751619 2.927537 2.970665 4.431489 5.104587 5.346227 5.030392 2.650958 1.520637 0.000000 4.861079 2.418138 2.387188 2.485549 4.454152 5.898556 6.404860 6.833960 6.486970 3.955421 2.606228 1.529755 0.000000 5.187765 3.759664 8.450628 7.326215 2.911778 2.603093 3.555805 3.687638 1.355938 4.267703 5.027675 4.751587 6.112275 0.000000 5.393953 3.556878 1.391516 1.250884 5.356000 6.840183 7.458513 7.521828 7.544761 4.642973 3.101782 2.557700 1.526655 7.244386 0.000000 7.383599 5.970105 1.487407 2.746070 7.718038 9.192078 9.734567 9.765462 9.968276 6.854987 5.330983 4.987275 3.771229 9.679011 2.438619 0.000000 3.222416 1.946500 6.243341 5.025093 1.029070 2.181135 3.266367 3.243286 2.561130 2.041049 2.541618 2.501743 4.001605 2.489949 4.986987 7.411672 0.000000 2.429666 5.209329 8.290152 7.407473 2.764426 2.193064 1.102339 2.780428 3.463440 2.844752 4.312399 5.136058 6.346170 4.511040 7.273828 9.422502 3.689412 0.000000 3.581203 4.613613 8.251878 7.594512 2.752672 2.202098 1.103871 3.516852 2.756470 3.371597 4.598417 4.884712 6.059538 3.462204 7.268265 9.549004 3.277083 1.799292 0.000000 4.029432 5.890464 9.635780 8.674429 3.455394 2.198210 1.105017 2.796875 2.726423 4.131302 5.608147 6.172616 7.492434 3.908252 8.551626 10.834184 4.172404 1.797218 1.791978 0.000000 2.505176 5.413374 8.537572 7.006741 2.733869 2.191230 2.797329 1.102672 3.470962 2.847331 4.249848 5.351206 6.754411 4.609286 7.309907 9.425102 3.648882 2.571571 3.805837 3.161997 0.000000 3.714897 5.063047 8.750577 7.002644 2.750518 2.202713 3.518748 1.104085 2.758658 3.435878 4.572955 5.335780 6.842991 3.681037 7.410942 9.636698 3.254508 3.803417 4.371494 3.801596 1.798364 0.000000 4.062676 6.104750 9.873120 8.359168 3.446560 2.198830 2.779364 1.105217 2.758136 4.138494 5.575357 6.378831 7.867380 4.056052 8.607069 10.859094 4.164315 3.106878 3.797335 2.567748 1.793937 1.793300 0.000000 5.146041 5.404397 9.863594 8.597401 3.435400 2.194866 2.832650 2.710928 1.100314 4.678979 5.905957 6.119215 7.579568 2.116483 8.624599 11.040677 3.643278 3.821177 3.223432 2.606920 3.740492 3.014615 2.498729 0.000000 2.911368 2.930297 4.420851 2.667127 2.975004 4.338450 5.213034 4.624727 5.294045 2.163532 1.110831 2.120939 3.083380 5.417263 3.115548 5.196053 2.985951 4.991102 5.430713 6.220395 4.340305 4.460370 5.728227 6.260810 0.000000 2.524393 3.314816 3.930980 3.100544 3.333473 4.652579 5.009060 5.206957 5.783639 2.146558 1.103204 2.173839 2.676793 5.991351 2.958662 4.892454 3.541058 4.573458 5.032202 6.086808 4.766192 5.398748 6.241606 6.751801 1.758904 0.000000 5.774705 2.512047 2.727954 3.110599 5.010496 6.402269 6.950694 7.444271 6.757397 4.762569 3.523833 2.156834 1.104727 6.168503 2.154888 4.099528 4.374337 7.035621 6.499105 8.003565 7.499458 7.400560 8.445758 7.854262 3.952640 3.744782 0.000000 4.832405 3.088242 2.527911 3.241040 4.742804 6.110194 6.347494 7.122392 6.803336 4.115002 2.936713 2.170978 1.107166 6.530956 2.150450 3.974694 4.449692 6.189261 5.908919 7.439042 6.961491 7.293312 8.113960 7.868739 3.649005 2.669506 1.778894 0.000000 6.270264 4.600210 9.317149 8.220887 4.004776 3.575339 4.415856 4.519048 2.130531 5.362274 6.078518 5.690009 6.982398 1.095537 8.131892 10.550369 3.542621 5.438504 4.275565 4.574250 5.518451 4.440358 4.705740 2.436699 6.431758 7.055024 6.914497 7.428168 0.000000 5.002739 2.752259 7.467568 6.435721 2.677357 2.946711 3.919082 4.141033 2.170935 3.911786 4.365099 3.844474 5.132115 1.096865 6.288798 8.711286 1.928087 4.738355 3.679490 4.513830 4.911061 4.074197 4.732471 3.123487 4.781471 5.344232 5.113593 5.608436 1.853988 0.000000 8.195198 6.758839 2.059997 3.808485 8.577729 10.043934 10.484857 10.690150 10.814976 7.704906 6.206673 5.794803 4.444265 10.498871 3.313168 1.098276 8.270760 10.155201 10.225117 11.589309 10.339328 10.616361 11.773257 11.894235 6.181437 5.687229 4.658144 4.454735 11.356441 9.510954 0.000000 7.010208 6.251120 2.133503 2.733323 7.637803 9.078434 9.601092 9.509010 9.987799 6.640838 5.176341 5.154689 4.143708 9.841032 2.735059 1.102493 7.463115 9.185904 9.519568 10.687919 9.060249 9.395539 10.598057 11.028556 4.947453 4.618426 4.706559 4.295052 10.770888 8.939998 1.817024 0.000000 7.855472 6.070888 2.134328 2.732096 7.969056 9.451071 10.146058 9.976083 10.122558 7.220197 5.672783 5.227582 4.114263 9.747431 2.727547 1.102514 7.567753 9.913065 9.992978 11.233650 9.707286 9.728515 11.079065 11.195299 5.380675 5.420832 4.278947 4.565227 10.562264 8.761556 1.817169 1.799223 0.000000 1.1964639 0.2061618 0.1897517 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= 188 188 188 188 188 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 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= 8515 NPrTT= 43165 LenC2= 7424 LenP2D= 24024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.18D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -783.576986513985 -783.351828337096 0.225158176889 -783.742352396483 -0.390524059387 -783.477808212278 0.264544184205 -783.984767222390 -0.506959010112 -783.989538248529 -0.004771026139 -784.002989942755 -0.013451694226 -784.004368830900 -0.001378888145 -784.004470785973 -0.000101955073 -784.004484509529 -0.000013723556 -784.004657821108 -0.000173311579 -784.004656746161 0.000001074947 -784.004658266126 -0.000001519965 -784.004658270011 -0.000000003885 -784.004658310184 -0.000000040173 -784.004658313067 -0.000000002882 -784.004658313467 -0.000000000400 -784.004658313498 -0.000000000031 -784.004658313472 0.000000000027 -784.004658313 19 7.812415823456e+02 -4.054810298857e+03 1.378718418119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24218050e+00 1.43748475e-01 -6.37177176e-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 8 8 8 8 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 1 -0.016704217 -0.018792672 0.067101162 -0.045798599 -0.010565465 -0.066073910 0.006459344 -0.015637664 -0.007522846 -0.026201568 0.056937102 0.025937298 -0.003232095 0.002271941 -0.000381507 0.009340667 -0.000980805 -0.000738205 0.002738560 -0.005592539 0.008493329 0.000508402 0.002943623 0.012733285 -0.000443823 -0.017952278 0.013129801 0.007472830 0.015813048 -0.060170857 0.003242177 0.010820625 0.016623732 0.045789468 0.009932708 0.049792228 -0.000251708 -0.017986913 -0.014657898 -0.000111868 0.018098570 -0.015349931 0.021777462 -0.044416131 -0.018296312 0.007742017 -0.002040604 -0.000364435 0.003401252 -0.002135019 0.003528860 0.000286026 0.001596010 0.000102880 0.002453219 -0.002460044 -0.007023708 -0.008392853 0.000231995 -0.000632385 0.000791833 -0.001716530 -0.000511366 0.000892274 0.005306521 -0.004210496 -0.007176953 -0.001859667 -0.001599559 -0.003991931 -0.002150932 -0.003865054 -0.001485136 -0.007858902 -0.004224842 -0.003746162 0.000374026 -0.006414286 -0.003535105 0.003684792 0.007427805 -0.000864955 0.006131128 0.002251657 -0.006376217 -0.002056140 -0.009037820 0.007319857 0.005832547 0.007319723 0.004854046 0.004317379 0.002132543 0.001156121 0.003562479 0.004808947 0.002087635 0.006347812 -0.000307832 0.067101162 0.017824302 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -784.024672544790 -784.024758298134 -0.000085753344 -784.024757876300 0.000000421834 -784.024821669782 -0.000063793482 -784.024820227226 0.000001442557 -784.024822172841 -0.000001945616 -784.024822152752 0.000000020090 -784.024822184800 -0.000000032049 -784.024822185939 -0.000000001139 -784.024822186092 -0.000000000153 -784.024822186142 -0.000000000050 -784.024822186137 0.000000000005 -784.024822186 12 7.803086577148e+02 -4.029749244383e+03 1.366637338955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 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 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 -18.830358 -18.788759 -18.785537 -18.728053 -14.015145 -10.056611 -10.024114 -10.001306 -9.966991 -9.955390 -9.944814 -9.924340 -9.909110 -9.894891 -9.878766 -9.877964 -1.032602 -0.984195 -0.955108 -0.939843 -0.842923 -0.748293 -0.732704 -0.696319 -0.670361 -0.661056 -0.613676 -0.569809 -0.548265 -0.529331 -0.506991 -0.496095 -0.479147 -0.459817 -0.441285 -0.439368 -0.429421 -0.419612 -0.411742 -0.403236 -0.398458 -0.388895 -0.378910 -0.376948 -0.365047 -0.354215 -0.350466 -0.341877 -0.336365 -0.332739 -0.325631 -0.316706 -0.313451 -0.296936 -0.291074 -0.280193 -0.252748 -0.235773 -0.230847 -0.210980 -0.198583 -0.096483 -0.069551 -0.025478 -0.018910 0.023184 0.067153 0.079779 0.095439 0.096409 0.110507 0.112269 0.122054 0.126479 0.135027 0.138360 0.145145 0.149874 0.152615 0.155526 0.162773 0.167325 0.171920 0.178734 0.181021 0.185257 0.189732 0.195799 0.200697 0.208268 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13251 0.85920 0.97038 0.86584 1.29128 1.04437 1.04374 0.43925 0.37015 0.26498 1.13253 0.85916 0.97414 0.87596 1.22645 0.96694 1.17594 0.35789 0.36113 0.31356 1.13242 0.85926 0.95409 0.89151 0.98868 1.20151 1.22084 0.16137 0.41402 0.43252 1.13254 0.85914 0.97703 0.86176 1.28735 1.04326 1.04415 0.43954 0.25273 0.33468 1.15917 0.83105 0.82100 0.75621 0.96063 1.12554 1.02405 0.12419 0.43252 0.20919 1.17444 0.81401 0.73989 0.48514 0.75258 0.88773 0.89622 -0.02576 0.00472 -0.00609 1.17426 0.81428 0.72564 0.70245 0.92444 0.83923 0.94258 0.20841 0.12005 0.24782 1.17425 0.81430 0.72538 0.70391 0.91060 0.90168 0.89484 0.19437 0.19723 0.18626 1.17449 0.81405 0.75983 0.46308 0.92269 0.74997 0.89942 0.10608 0.22406 -0.01415 1.17453 0.81411 0.78589 0.26212 0.88018 0.76309 0.83898 0.06190 0.13453 0.07009 1.17420 0.81408 0.72326 0.70553 0.89344 0.94185 0.87765 0.14969 0.23919 0.10988 1.17471 0.81389 0.79658 0.35375 0.88736 0.64336 0.89199 -0.00070 0.13535 0.02235 1.17420 0.81409 0.72653 0.70185 0.86047 0.91596 0.93619 0.08500 0.17878 0.21986 1.17441 0.81425 0.75011 0.60228 0.93656 0.76690 0.91742 0.19821 0.28268 0.14967 1.17466 0.81401 0.80682 0.24071 0.81878 0.83133 0.77943 0.03497 0.09310 0.13448 1.17437 0.81433 0.75263 0.67607 0.80489 0.90488 0.91835 0.13213 0.15628 0.16822 0.47795 0.16606 0.50588 0.22494 0.51000 0.26781 0.51093 0.28284 0.50667 0.22759 0.50998 0.26772 0.51076 0.28529 0.51459 0.27543 0.49280 0.20797 0.50476 0.23788 0.50029 0.20935 0.49884 0.23098 0.51198 0.27459 0.51362 0.25659 0.51235 0.24715 0.50942 0.24338 0.50935 0.24381 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 O O O O 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 H -0.281689 -0.243701 -0.256220 -0.232175 -0.443557 0.277136 -0.699165 -0.702818 -0.099518 0.214580 -0.628773 0.281358 -0.612926 -0.592500 0.271710 -0.502161 0.355994 0.269175 0.222188 0.206228 0.265737 0.222304 0.203947 0.209976 0.299232 0.257356 0.290357 0.270175 0.213431 0.229785 0.240498 0.247199 0.246835 0.00000 1.23453108e+00 -3.94576227e-02 -6.31578388e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1379 -0.1003 -1.6053 3.5261 -66.1832 -100.5301 -105.2311 1.0166 4.0783 2.4786 24.4649 -9.8820 -14.5829 1.0166 4.0783 2.4786 152.1196 -69.3764 -20.5930 22.6989 5.4101 11.3296 31.4865 -10.6002 -2.0087 -2.9682 -4856.0313 -568.2759 -937.2625 -152.1683 115.4908 -419.0097 42.3232 37.8940 55.1942 -1115.4885 -1132.8351 -252.7196 0.5609 -25.9865 -151.3700 0 -784.0248222 6.694E-9 2.371E-5 18.189074,-7.3470143,-10.8420597,0.7558459,3.0321101,1.8427554 C01 [X(C11H17N1O4)] 1.2345311 -0.0394576 -0.6315784 @ 0.000005172 0.000031690 -0.000053650 0.000006970 0.000005239 0.000036500 0.000001521 0.000020374 0.000015643 0.000006028 0.000032365 -0.000036835 -0.000022938 0.000031291 0.000030588 -0.000004755 0.000030913 -0.000011480 0.000005847 -0.000010195 -0.000002773 -0.000002948 0.000004464 0.000002659 0.000003289 -0.000014629 -0.000018395 0.000004124 -0.000081763 0.000050797 0.000015448 0.000028728 0.000083089 -0.000015051 -0.000007044 -0.000066362 0.000030881 -0.000003962 -0.000002536 -0.000003591 0.000011814 0.000020269 -0.000046819 -0.000094683 0.000038024 0.000018064 0.000003033 0.000001758 0.000003741 -0.000011297 -0.000046931 -0.000001805 -0.000011774 0.000001103 -0.000004787 0.000001954 0.000009525 0.000016092 0.000010931 0.000000584 -0.000000519 -0.000006381 -0.000003256 -0.000000964 -0.000012026 -0.000001881 0.000012982 0.000004109 0.000004473 0.000000488 0.000003728 -0.000010919 -0.000016107 0.000007307 -0.000015392 0.000001853 -0.000003031 -0.000016689 -0.000021113 0.000027979 -0.000003685 0.000012728 0.000003577 -0.000005613 0.000008833 -0.000002849 0.000005378 -0.000016556 0.000005809 -0.000001604 -0.000000406 0.000001989 0.000001220 0.000001608 0.000001453 -0.000011703 0.000002690 -0.000009114 0.000008096 210.1219999999999 AuxInfo=1/0/N:14,7,8,16,9,11,13,12,10,15,6,5,2,1,4,3/E:(2,3)/CRV:1.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:33O1O1OO1NCCCC3C3CC3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s6;s1s5;s10;s2s11;s12;s9;s3s4s13;s3;s5;s7;s7;s7;s8;s8;s8;s9;s11;s11;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000273446 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:14,7,8,16,9,11,13,12,10,15,6,5,2,1,4,3/E:(2,3)/CRV:1.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:33O1O1OO1NCCCC3C3CC3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s6;s1s5;s10;s2s11;s12;s9;s3s4s13;s3;s5;s7;s7;s7;s8;s8;s8;s9;s11;s11;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28603.inp" -scrdir="/scratch/" chk=000273446-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 000273446 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 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 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| 0.000117 0.000040 0.054203 0.016707 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.358230e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1098.7784588106 194 452 194 61 61 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 0 210.1219999999999 AuxInfo=1/0/N:14,7,8,16,9,11,13,12,10,15,6,5,2,1,4,3/E:(2,3)/CRV:1.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:33O1O1OO1NCCCC3C3CC3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s6;s1s5;s10;s2s11;s12;s9;s3s4s13;s3;s5;s7;s7;s7;s8;s8;s8;s9;s11;s11;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.302493 0.000000 6.448792 4.717927 0.000000 5.327861 3.865692 2.329650 0.000000 2.348302 2.777933 6.590697 5.349173 0.000000 2.965934 4.084716 8.060028 6.811555 1.486777 0.000000 3.103203 4.907608 8.532205 7.612505 2.501184 1.559818 0.000000 3.173238 5.148348 8.799114 7.254775 2.486772 1.557646 2.552117 0.000000 4.437980 4.306225 8.779060 7.552314 2.465419 1.526645 2.501150 2.511145 0.000000 1.271844 3.060864 5.814641 4.615338 1.369881 2.534618 3.096158 3.118012 3.784763 0.000000 2.432562 2.452581 4.311452 3.100257 2.477950 3.903853 4.538717 4.504557 4.901758 1.551720 0.000000 3.749130 1.265253 3.751618 2.927537 2.970665 4.431489 5.104586 5.346226 5.030392 2.650958 1.520637 0.000000 4.861079 2.418138 2.387188 2.485549 4.454152 5.898556 6.404860 6.833960 6.486970 3.955421 2.606228 1.529755 0.000000 5.187764 3.759664 8.450628 7.326215 2.911778 2.603093 3.555805 3.687638 1.355937 4.267703 5.027674 4.751586 6.112275 0.000000 5.393954 3.556878 1.391516 1.250884 5.356001 6.840182 7.458512 7.521827 7.544761 4.642973 3.101782 2.557700 1.526655 7.244385 0.000000 7.383600 5.970105 1.487407 2.746069 7.718038 9.192077 9.734567 9.765462 9.968276 6.854988 5.330983 4.987276 3.771229 9.679011 2.438619 0.000000 3.222416 1.946500 6.243341 5.025093 1.029071 2.181135 3.266367 3.243286 2.561130 2.041050 2.541618 2.501743 4.001605 2.489949 4.986987 7.411672 0.000000 2.429666 5.209329 8.290152 7.407473 2.764426 2.193064 1.102339 2.780428 3.463440 2.844752 4.312399 5.136058 6.346170 4.511040 7.273828 9.422502 3.689412 0.000000 3.581202 4.613614 8.251878 7.594512 2.752672 2.202099 1.103871 3.516852 2.756470 3.371597 4.598417 4.884712 6.059538 3.462204 7.268265 9.549004 3.277083 1.799292 0.000000 4.029432 5.890465 9.635779 8.674429 3.455393 2.198210 1.105017 2.796875 2.726423 4.131301 5.608146 6.172616 7.492434 3.908252 8.551625 10.834184 4.172404 1.797218 1.791978 0.000000 2.505176 5.413374 8.537571 7.006740 2.733869 2.191229 2.797328 1.102671 3.470962 2.847331 4.249848 5.351206 6.754411 4.609285 7.309907 9.425102 3.648882 2.571571 3.805837 3.161997 0.000000 3.714897 5.063047 8.750576 7.002644 2.750518 2.202713 3.518748 1.104086 2.758658 3.435878 4.572955 5.335779 6.842991 3.681037 7.410941 9.636699 3.254508 3.803417 4.371495 3.801596 1.798364 0.000000 4.062676 6.104750 9.873119 8.359168 3.446559 2.198829 2.779363 1.105217 2.758136 4.138493 5.575356 6.378830 7.867380 4.056051 8.607068 10.859094 4.164314 3.106878 3.797335 2.567748 1.793937 1.793299 0.000000 5.146041 5.404398 9.863594 8.597401 3.435400 2.194867 2.832650 2.710929 1.100314 4.678979 5.905957 6.119215 7.579568 2.116482 8.624599 11.040677 3.643278 3.821178 3.223433 2.606920 3.740493 3.014615 2.498729 0.000000 2.911369 2.930297 4.420850 2.667127 2.975005 4.338451 5.213034 4.624727 5.294045 2.163533 1.110831 2.120939 3.083379 5.417263 3.115547 5.196052 2.985951 4.991103 5.430713 6.220395 4.340305 4.460371 5.728227 6.260810 0.000000 2.524393 3.314816 3.930980 3.100544 3.333473 4.652578 5.009059 5.206956 5.783638 2.146558 1.103204 2.173839 2.676793 5.991350 2.958662 4.892454 3.541057 4.573458 5.032202 6.086808 4.766191 5.398748 6.241605 6.751801 1.758904 0.000000 5.774705 2.512047 2.727954 3.110599 5.010497 6.402269 6.950694 7.444271 6.757397 4.762570 3.523833 2.156834 1.104727 6.168503 2.154888 4.099527 4.374337 7.035621 6.499106 8.003565 7.499458 7.400560 8.445757 7.854263 3.952639 3.744783 0.000000 4.832405 3.088241 2.527911 3.241039 4.742803 6.110193 6.347493 7.122391 6.803335 4.115002 2.936713 2.170977 1.107166 6.530955 2.150450 3.974694 4.449692 6.189261 5.908919 7.439041 6.961491 7.293311 8.113959 7.868739 3.649004 2.669506 1.778894 0.000000 6.270264 4.600210 9.317149 8.220888 4.004776 3.575340 4.415856 4.519048 2.130531 5.362274 6.078518 5.690009 6.982399 1.095538 8.131892 10.550369 3.542621 5.438504 4.275566 4.574250 5.518451 4.440358 4.705740 2.436698 6.431758 7.055024 6.914498 7.428168 0.000000 5.002739 2.752258 7.467567 6.435720 2.677357 2.946711 3.919082 4.141034 2.170935 3.911787 4.365099 3.844473 5.132115 1.096866 6.288798 8.711286 1.928086 4.738355 3.679490 4.513830 4.911061 4.074198 4.732471 3.123488 4.781471 5.344232 5.113593 5.608435 1.853989 0.000000 8.195198 6.758839 2.059997 3.808485 8.577729 10.043934 10.484857 10.690149 10.814976 7.704906 6.206673 5.794803 4.444265 10.498871 3.313168 1.098276 8.270760 10.155202 10.225117 11.589308 10.339327 10.616361 11.773256 11.894235 6.181436 5.687229 4.658144 4.454735 11.356441 9.510953 0.000000 7.010207 6.251120 2.133503 2.733322 7.637803 9.078433 9.601092 9.509009 9.987798 6.640838 5.176341 5.154689 4.143708 9.841032 2.735059 1.102494 7.463115 9.185904 9.519567 10.687918 9.060248 9.395538 10.598056 11.028556 4.947453 4.618426 4.706559 4.295052 10.770888 8.939997 1.817023 0.000000 7.855472 6.070888 2.134328 2.732096 7.969057 9.451071 10.146057 9.976083 10.122558 7.220197 5.672783 5.227582 4.114263 9.747431 2.727547 1.102514 7.567753 9.913065 9.992978 11.233649 9.707286 9.728515 11.079064 11.195298 5.380674 5.420832 4.278947 4.565227 10.562264 8.761556 1.817169 1.799224 0.000000 C11H17NO4 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 0 210.1219999999999 AuxInfo=1/0/N:14,7,8,16,9,11,13,12,10,15,6,5,2,1,4,3/E:(2,3)/CRV:1.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:33O1O1OO1NCCCC3C3CC3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s6;s1s5;s10;s2s11;s12;s9;s3s4s13;s3;s5;s7;s7;s7;s8;s8;s8;s9;s11;s11;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1964639 0.2061618 0.1897517 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= 8515 NPrTT= 43165 LenC2= 7424 LenP2D= 24024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.18D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -783.595024610708 -783.618117907011 -0.023093296303 -783.376845622846 0.241272284165 -783.157852546803 0.218993076043 -784.009097418602 -0.851244871799 -783.974859939266 0.034237479336 -784.014200443498 -0.039340504232 -784.024317291314 -0.010116847817 -784.024573496048 -0.000256204734 -784.024642772180 -0.000069276132 -784.024649045144 -0.000006272964 -784.024829658065 -0.000180612921 -784.024824021655 0.000005636410 -784.024830440575 -0.000006418920 -784.024830562806 -0.000000122231 -784.024830626376 -0.000000063571 -784.024830634532 -0.000000008156 -784.024830634795 -0.000000000263 -784.024830634846 -0.000000000050 -784.024830634882 -0.000000000037 -784.024830635 20 7.803086186443e+02 -4.029749314650e+03 1.366637406560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615158. 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= 18915 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= 8.11D-15 1.00D-09 XBig12= 2.51D+02 6.72D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.11D-15 1.00D-09 XBig12= 1.34D+02 2.89D+00. 99 vectors produced by pass 2 Test12= 8.11D-15 1.00D-09 XBig12= 1.68D-01 4.75D-02. 99 vectors produced by pass 3 Test12= 8.11D-15 1.00D-09 XBig12= 8.47D-05 8.53D-04. 59 vectors produced by pass 4 Test12= 8.11D-15 1.00D-09 XBig12= 7.34D-09 6.45D-06. 4 vectors produced by pass 5 Test12= 8.11D-15 1.00D-09 XBig12= 3.63D-13 5.27D-08. 1 vectors produced by pass 6 Test12= 8.11D-15 1.00D-09 XBig12= 1.86D-16 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 460 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.277 0.597 139.579 -4.793 -0.187 100.790 241.162 -3.103 287.695 -15.885 -4.864 179.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1776.200S 2018-03-13T08:26:26.000+01:00 -18.83036 -18.78875 -18.78553 -18.72805 -14.01516 -10.05661 -10.02411 -10.00131 -9.96699 -9.95539 -9.94481 -9.92434 -9.90912 -9.89490 -9.87877 -9.87796 -1.03260 -0.98419 -0.95511 -0.93984 -0.84293 -0.74829 -0.73270 -0.69632 -0.67036 -0.66106 -0.61368 -0.56981 -0.54826 -0.52933 -0.50699 -0.49610 -0.47915 -0.45981 -0.44128 -0.43937 -0.42942 -0.41961 -0.41174 -0.40324 -0.39846 -0.38890 -0.37891 -0.37695 -0.36505 -0.35421 -0.35047 -0.34188 -0.33636 -0.33274 -0.32563 -0.31671 -0.31345 -0.29694 -0.29107 -0.28019 -0.25274 -0.23577 -0.23085 -0.21099 -0.19858 -0.09647 -0.06955 -0.02547 -0.01890 0.02319 0.06717 0.07979 0.09544 0.09640 0.11050 0.11227 0.12206 0.12648 0.13503 0.13836 0.14514 0.14987 0.15261 0.15553 0.16277 0.16732 0.17191 0.17873 0.18101 0.18526 0.18973 0.19580 0.20069 0.20826 0.21889 0.22259 0.22797 0.23243 0.23975 0.24332 0.25300 0.26349 0.27470 0.28930 0.29267 0.30164 0.31344 0.32002 0.32927 0.33142 0.33584 0.34174 0.35249 0.36335 0.37243 0.38880 0.39630 0.39784 0.41342 0.42314 0.42609 0.44809 0.44978 0.46341 0.47499 0.47933 0.49128 0.49734 0.51521 0.53201 0.54020 0.55316 0.57020 0.60920 0.62455 0.62642 0.63612 0.67296 0.69284 0.71880 0.73463 0.75097 0.79197 0.80427 0.81904 0.82351 0.84291 0.84361 0.86572 0.88274 0.89238 0.89806 0.91821 0.94053 0.95785 0.97042 0.97812 1.01299 1.01785 1.03269 1.04051 1.06895 1.08131 1.10733 1.11531 1.12977 1.14117 1.16171 1.18017 1.20477 1.21803 1.23319 1.24297 1.27964 1.33423 1.36621 1.40655 1.51551 1.61959 1.65465 1.69834 1.72728 22.32744 22.42910 22.44821 22.48491 22.48816 22.57477 22.61041 22.62780 22.63964 22.65607 22.69767 31.53896 41.47425 41.50515 41.52461 41.57839 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 O O O O 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 H -0.281687 -0.243768 -0.256230 -0.232227 -0.443529 0.276994 -0.699132 -0.702796 -0.099539 0.214589 -0.629007 0.281557 -0.612937 -0.592412 0.271783 -0.502171 0.356038 0.269173 0.222182 0.206242 0.265747 0.222314 0.203959 0.209967 0.299278 0.257379 0.290348 0.270171 0.213435 0.229755 0.240503 0.247194 0.246825 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 O O O O N C C C C C C C C C C C -0.281687 -0.243768 -0.256230 -0.232227 -0.087491 0.276994 -0.001536 -0.010776 0.110428 0.214589 -0.072349 0.281557 -0.052418 -0.149222 0.271783 0.232352 0.00000 -1.21627526e+00 5.82984367e-01 3.24880101e-01 1.77276935e+02 5.97268827e-01 1.39578735e+02 -4.79341626e+00 -1.86660072e-01 1.00790175e+02 -5.3091 0.0007 0.0007 0.0011 2.8666 7.3354 15.0344 23.2557 27.8162 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 14.9831 23.2271 27.6911 50.7966 71.3489 88.4315 92.1378 110.1932 117.1381 137.9838 165.2590 194.6035 219.3781 229.2859 256.5108 265.0411 304.5354 308.4051 332.5589 373.2865 375.2890 412.3283 424.8000 458.8562 524.5401 534.1457 577.4139 595.8741 658.4758 668.4112 696.6108 727.3769 781.1649 814.4927 860.2594 863.7887 891.5072 925.8704 935.7084 948.7696 952.7861 972.6834 992.4139 998.7197 1014.8143 1054.6962 1106.6665 1113.9988 1140.8784 1149.0737 1158.7056 1165.7888 1187.0061 1198.0891 1239.0740 1267.7474 1303.3056 1310.0767 1319.3613 1368.9956 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