Gaussian 09 GINC-KIMIK2022 CBGUSER 000280591 EM64L-G09RevD.01 24-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 287.6363999999998 0 1 AuxInfo=1/0/N:21,14,15,12,13,20,17,16,6,18,11,7,8,19,9,10,1,5,4,2,3/E:(2,3)(4,5)(12,13)(15,16)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:34ClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s2s4s7;s3s4s8;s5;s7;s8;s12;s13s14;s11;s11;;s1s16s18;s17s18;s18;s6;s6;s5;s12;s13;s14;s15;s16;s17;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16412.inp" -scrdir="/scratch/" chk=000280591.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000280591 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 18 20 21 21 21 19 9 10 6 9 10 6 11 24 22 23 8 9 12 10 13 16 17 14 25 15 26 15 27 28 19 29 20 30 19 20 21 31 32 33 34 1.7307 1.2028 1.2029 1.4944 1.4443 1.443 1.4679 1.4249 1.0263 1.1214 1.121 1.4241 1.5011 1.3777 1.5014 1.3777 1.4126 1.4092 1.416 1.091 1.416 1.091 1.3896 1.0915 1.0915 1.3905 1.0884 1.3937 1.0925 1.4033 1.4038 1.49 1.0909 1.1014 1.1011 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 9 6 6 11 4 4 4 5 5 22 8 8 9 7 7 10 2 2 4 3 3 4 5 5 16 7 7 14 8 8 15 12 12 15 13 13 14 11 11 19 11 11 20 19 19 20 1 1 16 17 17 18 18 18 18 32 32 33 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 9 10 10 11 24 24 5 22 23 22 23 23 9 12 12 10 13 13 4 7 7 4 8 8 16 17 17 14 25 25 15 26 26 15 27 27 14 28 28 19 29 29 20 30 30 20 21 21 16 18 18 18 31 31 32 33 34 33 34 34 123.733 123.8779 112.2579 120.613 113.2395 114.5571 113.3926 107.7699 107.9651 110.6414 107.8597 109.1177 108.9032 121.2308 129.866 108.9257 121.2264 129.8476 123.7743 131.2782 104.9407 123.9056 131.1494 104.9446 117.7109 122.512 119.6458 117.6666 121.4855 120.8478 117.6697 121.4858 120.8445 121.104 118.868 120.028 121.1025 118.8679 120.0296 118.5469 121.0863 120.3613 120.1087 120.6938 119.1964 117.3834 120.7266 121.8899 118.2538 118.7561 122.9897 121.3173 119.1899 119.4926 111.1157 111.2028 112.7995 106.7488 107.3055 107.3702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 9 9 9 10 10 10 6 6 10 10 6 6 9 9 11 11 11 24 24 24 6 6 24 24 9 9 12 12 8 8 12 12 8 8 9 9 7 7 13 13 7 7 10 10 5 5 17 17 5 5 16 16 7 7 25 25 8 8 26 26 12 12 27 27 11 11 29 29 11 11 30 30 20 20 21 21 19 19 21 21 19 19 19 20 20 20 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 9 9 9 9 10 10 10 10 6 6 6 6 6 6 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 5 22 23 5 22 23 2 7 2 7 3 8 3 8 4 22 23 4 22 23 16 17 16 17 10 13 10 13 2 4 2 4 14 25 14 25 3 4 3 4 15 26 15 26 19 29 19 29 20 30 20 30 15 27 15 27 14 28 14 28 13 28 13 28 1 18 1 18 18 31 18 31 1 16 1 16 17 31 17 31 32 33 34 32 33 34 -107.4453 15.3725 133.1126 68.0672 -169.115 -51.3749 -3.2782 177.5764 -179.2534 1.6012 2.0949 -177.6928 178.0633 -1.7244 71.7581 -49.4597 -168.7395 -69.4688 169.3134 50.0336 -164.7138 19.4697 -23.9599 160.2236 -0.2123 179.9507 179.8075 -0.0296 -179.8646 -0.8098 0.1134 179.1681 0.0023 -179.9271 -179.9733 0.0973 -178.6167 1.1493 1.2019 -179.0322 0.0274 179.9762 -179.7719 0.1769 -174.9157 4.2331 1.0253 -179.8259 174.7157 -5.6664 -1.0227 178.5952 0.0259 -179.9247 179.9557 0.0051 0.0008 179.9439 -179.9484 -0.0053 -0.0279 -179.9704 179.922 -0.0204 179.7562 -0.4685 0.6011 -179.6237 0.4402 -179.7312 -179.1834 0.6451 179.6666 -0.1075 -0.2407 179.9851 0.1251 -179.7029 -179.9687 0.2033 -59.389 59.3722 -179.9354 120.7078 -120.5309 0.1615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 204 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 34 34 34 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= 12246 NPrTT= 62607 LenC2= 10537 LenP2D= 33689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.79D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00371 0.00654 0.00748 0.00843 0.00899 0.01053 0.01267 0.01406 0.01556 0.01615 0.01721 0.01861 0.01972 0.01985 0.02034 0.02047 0.02063 0.02065 0.02088 0.02104 0.02114 0.02126 0.02134 0.02221 0.02231 0.03892 0.04348 0.06067 0.06456 0.07264 0.07280 0.10051 0.13200 0.15071 0.15709 0.15848 0.15999 0.16000 0.16000 0.16000 0.16003 0.16006 0.16045 0.16071 0.19823 0.21997 0.22034 0.22380 0.22681 0.23166 0.24011 0.24530 0.24620 0.24882 0.24999 0.25000 0.25038 0.25047 0.25550 0.28297 0.29489 0.30958 0.31566 0.31724 0.32062 0.33047 0.33329 0.33545 0.33630 0.34065 0.34612 0.34637 0.34641 0.34699 0.34706 0.34743 0.34966 0.35971 0.37449 0.38246 0.39195 0.40752 0.40943 0.41396 0.42163 0.42647 0.43467 0.44331 0.45264 0.45661 0.45989 0.47660 0.47874 0.50279 0.81043 1.03108 RFO step: Lambda=-6.57831187D-08. 1 2 0.00080582 0.00000030 0.00000016 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.46943 2.37465 2.37566 2.81657 2.69607 2.69355 2.72630 2.66184 1.92796 2.08456 2.08398 2.67882 2.83317 2.65052 2.83053 2.65048 2.69016 2.68824 2.68272 2.06814 2.68265 2.06818 2.67965 2.06961 2.06957 2.65041 2.06940 2.66488 2.06824 2.67497 2.68133 2.86216 2.07188 2.08966 2.08980 2.08471 2.19029 2.13712 1.95557 2.17883 2.02725 2.04890 1.99997 1.85015 1.86839 1.94500 1.89249 1.90475 1.89420 2.11953 2.26945 1.89073 2.11964 2.27282 2.18216 2.26078 1.84022 2.17179 2.26734 1.84406 2.06996 2.14519 2.06786 2.05147 2.10875 2.12297 2.05156 2.10886 2.12277 2.11219 2.08791 2.08308 2.11198 2.08819 2.08302 2.08512 2.10346 2.09457 2.09220 2.11410 2.07678 2.00961 2.14618 2.12739 2.04388 2.07618 2.16312 2.14837 2.07141 2.06336 1.94529 1.94646 1.93124 1.86099 1.88847 1.88856 -1.94358 0.20893 2.24052 1.17451 -2.95615 -0.92456 -0.02781 3.12033 3.13517 0.00013 0.02458 -3.11954 -3.13765 0.00141 1.39467 -0.70607 -2.80286 -1.48644 2.69601 0.59922 -3.09466 0.06761 -0.21648 2.94579 0.00261 -3.13977 -3.14096 -0.00015 -3.13637 -0.00173 0.00742 -3.14112 -0.00007 -3.14045 3.13907 -0.00130 3.13639 -0.00248 -0.00432 3.13999 0.00046 3.14064 3.14107 -0.00193 -3.11356 0.01980 0.00828 -3.14155 3.10560 -0.05148 -0.01534 3.11077 -0.00002 -3.14065 3.14035 -0.00028 -0.00055 3.14046 -3.14072 0.00029 0.00034 -3.14067 3.14097 -0.00004 3.14107 0.00328 0.00768 -3.13012 0.01152 -3.13999 -3.11492 0.01676 3.13815 -0.00731 0.00070 3.13843 -0.00019 -3.13191 3.13731 0.00559 -1.03959 1.03814 3.14131 2.10641 -2.09904 0.00413 -0.00005 0.00010 0.00013 0.00000 -0.00004 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00012 0.00013 -0.00003 -0.00009 -0.00005 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00004 -0.00002 0.00004 -0.00003 0.00003 -0.00002 0.00004 -0.00004 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0.00003 -0.00004 0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00003 0.00003 -0.00005 0.00001 0.00004 0.00000 -0.00003 -0.00002 -0.00002 0.00003 -0.00004 -0.00004 0.00005 0.00004 0.00000 -0.00001 0.00000 -0.00003 -0.00004 0.00019 0.00015 0.00014 0.00002 -0.00009 -0.00014 -0.00026 0.00047 0.00016 0.00063 0.00033 0.00058 0.00054 0.00060 0.00013 0.00010 0.00016 -0.00110 -0.00089 -0.00067 -0.00046 0.00011 0.00004 0.00008 0.00000 -0.00004 0.00008 -0.00001 0.00012 -0.00001 0.00007 -0.00005 0.00003 -0.00059 -0.00026 -0.00051 -0.00018 -0.00002 0.00006 -0.00011 -0.00003 0.00009 0.00000 -0.00011 -0.00020 -0.00011 -0.00018 0.00010 0.00003 0.00003 0.00001 -0.00005 -0.00007 0.00004 0.00006 -0.00004 -0.00002 -0.00005 -0.00007 -0.00003 -0.00005 0.00002 0.00003 0.00011 0.00012 0.00000 -0.00005 0.00007 0.00002 0.00008 0.00006 0.00002 0.00001 -0.00008 -0.00003 -0.00003 0.00002 0.00015 0.00014 0.00015 0.00009 0.00008 0.00009 -0.00014 0.00016 0.00018 0.00001 -0.00015 -0.00001 0.00002 0.00005 -0.00002 0.00002 0.00005 0.00001 -0.00005 0.00002 -0.00009 0.00003 -0.00003 0.00002 -0.00006 -0.00002 -0.00007 -0.00002 0.00001 0.00000 -0.00001 -0.00005 -0.00002 -0.00002 -0.00002 -0.00001 -0.00006 0.00005 -0.00001 -0.00003 -0.00004 -0.00003 0.00013 -0.00008 -0.00005 -0.00009 0.00003 0.00017 -0.00008 0.00007 0.00006 -0.00011 0.00014 -0.00007 -0.00002 0.00001 0.00002 -0.00004 0.00000 0.00004 0.00000 -0.00006 0.00006 -0.00004 -0.00001 0.00005 -0.00003 0.00005 -0.00002 -0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00004 0.00002 0.00002 -0.00005 0.00002 0.00003 -0.00005 0.00005 -0.00005 0.00000 -0.00001 0.00006 -0.00005 0.00003 -0.00004 0.00001 0.00005 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00007 -0.00006 0.00001 0.00006 0.00003 0.00003 0.00012 -0.00003 -0.00005 0.00039 0.00024 0.00022 0.00013 0.00005 -0.00012 -0.00020 0.00023 0.00008 0.00048 0.00032 0.00057 0.00062 0.00069 0.00004 0.00009 0.00016 -0.00130 -0.00119 -0.00079 -0.00067 0.00020 0.00009 0.00012 0.00001 -0.00010 -0.00001 -0.00001 0.00008 0.00000 0.00006 -0.00010 -0.00003 -0.00048 -0.00031 -0.00036 -0.00019 -0.00003 0.00005 -0.00017 -0.00009 0.00002 -0.00010 -0.00009 -0.00021 -0.00007 -0.00012 0.00004 0.00000 0.00001 0.00001 -0.00005 -0.00006 0.00004 0.00006 -0.00004 -0.00002 -0.00003 -0.00005 -0.00002 -0.00004 0.00005 0.00006 0.00017 0.00018 0.00005 0.00001 0.00009 0.00005 0.00003 0.00002 -0.00002 -0.00003 -0.00008 -0.00004 -0.00003 0.00001 0.00016 0.00016 0.00016 0.00011 0.00010 0.00011 3.46929 2.37481 2.37585 2.81657 2.69592 2.69354 2.72633 2.66189 1.92794 2.08458 2.08403 2.67883 2.83312 2.65054 2.83045 2.65051 2.69014 2.68827 2.68266 2.06812 2.68258 2.06816 2.67966 2.06960 2.06957 2.65036 2.06939 2.66487 2.06822 2.67496 2.68128 2.86221 2.07187 2.08963 2.08977 2.08468 2.19042 2.13704 1.95552 2.17874 2.02728 2.04907 1.99989 1.85022 1.86845 1.94488 1.89263 1.90468 1.89417 2.11954 2.26947 1.89069 2.11964 2.27286 2.18216 2.26072 1.84028 2.17175 2.26733 1.84410 2.06993 2.14524 2.06783 2.05144 2.10874 2.12300 2.05154 2.10884 2.12280 2.11222 2.08793 2.08304 2.11199 2.08822 2.08297 2.08516 2.10342 2.09457 2.09219 2.11416 2.07673 2.00964 2.14614 2.12740 2.04393 2.07618 2.16307 2.14837 2.07141 2.06336 1.94522 1.94640 1.93126 1.86105 1.88850 1.88858 -1.94347 0.20891 2.24048 1.17490 -2.95591 -0.92434 -0.02768 3.12038 3.13505 -0.00007 0.02481 -3.11947 -3.13718 0.00173 1.39524 -0.70545 -2.80217 -1.48640 2.69610 0.59938 -3.09596 0.06643 -0.21727 2.94512 0.00281 -3.13968 -3.14084 -0.00014 -3.13646 -0.00174 0.00741 -3.14105 -0.00008 -3.14039 3.13898 -0.00134 3.13591 -0.00280 -0.00468 3.13980 0.00042 3.14069 3.14090 -0.00202 -3.11354 0.01970 0.00819 3.14143 3.10552 -0.05160 -0.01530 3.11077 -0.00001 -3.14064 3.14030 -0.00034 -0.00051 3.14052 -3.14076 0.00027 0.00031 -3.14072 3.14094 -0.00008 3.14113 0.00334 0.00785 -3.12994 0.01156 -3.13999 -3.11483 0.01680 3.13818 -0.00729 0.00068 3.13840 -0.00027 -3.13194 3.13728 0.00561 -1.03943 1.03830 3.14147 2.10652 -2.09893 0.00424 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000015 0.003196 0.000806 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.655396e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 18 20 21 21 21 19 9 10 6 9 10 6 11 24 22 23 8 9 12 10 13 16 17 14 25 15 26 15 27 28 19 29 20 30 19 20 21 31 32 33 34 1.8359 1.2566 1.2571 1.4905 1.4267 1.4254 1.4427 1.4086 1.0202 1.1031 1.1028 1.4176 1.4993 1.4026 1.4979 1.4026 1.4236 1.4226 1.4196 1.0944 1.4196 1.0944 1.418 1.0952 1.0952 1.4025 1.0951 1.4102 1.0945 1.4155 1.4189 1.5146 1.0964 1.1058 1.1059 1.1032 -DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 9 6 6 11 4 4 4 5 5 22 8 8 9 7 7 10 2 2 4 3 3 4 5 5 16 7 7 14 8 8 15 12 12 15 13 13 14 11 11 19 11 11 20 19 19 20 1 1 16 17 17 18 18 18 18 32 32 33 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 9 10 10 11 24 24 5 22 23 22 23 23 9 12 12 10 13 13 4 7 7 4 8 8 16 17 17 14 25 25 15 26 26 15 27 27 14 28 28 19 29 29 20 30 30 20 21 21 16 18 18 18 31 31 32 33 34 33 34 34 125.4942 122.4482 112.0459 124.8378 116.1528 117.3935 114.5896 106.0058 107.0508 111.44 108.4319 109.1343 108.5297 121.4402 130.03 108.3306 121.4463 130.223 125.0288 129.5329 105.437 124.4343 129.9089 105.6566 118.5999 122.9104 118.4794 117.5406 120.8222 121.6371 117.5458 120.8286 121.6255 121.0198 119.6283 119.3519 121.0073 119.6443 119.3484 119.4684 120.5196 120.0103 119.8744 121.1293 118.9905 115.1419 122.967 121.8907 117.1055 118.9566 123.9375 123.0925 118.6831 118.2221 111.4571 111.5239 110.652 106.6267 108.2016 108.2064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 9 9 9 10 10 10 6 6 10 10 6 6 9 9 11 11 11 24 24 24 6 6 24 24 9 9 12 12 8 8 12 12 8 8 9 9 7 7 13 13 7 7 10 10 5 5 17 17 5 5 16 16 7 7 25 25 8 8 26 26 12 12 27 27 11 11 29 29 11 11 30 30 20 20 21 21 19 19 21 21 19 19 19 20 20 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 9 9 9 9 10 10 10 10 6 6 6 6 6 6 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 5 22 23 5 22 23 2 7 2 7 3 8 3 8 4 22 23 4 22 23 16 17 16 17 10 13 10 13 2 4 2 4 14 25 14 25 3 4 3 4 15 26 15 26 19 29 19 29 20 30 20 30 15 27 15 27 14 28 14 28 13 28 13 28 1 18 1 18 18 31 18 31 1 16 1 16 17 31 17 31 32 33 34 32 33 -111.3592 11.9711 128.3726 67.2947 -169.3751 -52.9735 -1.5934 178.7819 179.6322 0.0075 1.4082 -178.7368 -179.7742 0.0808 79.9088 -40.4548 -160.5919 -85.1665 154.4699 34.3328 -177.311 3.874 -12.4035 168.7814 0.1495 -179.8957 -179.9637 -0.0089 -179.7007 -0.0992 0.4254 -179.9731 -0.0041 -179.9346 179.8557 -0.0747 179.7019 -0.1423 -0.2477 179.9082 0.0262 179.9456 179.97 -0.1106 -178.3938 1.1342 0.4745 180.0024 177.9377 -2.9498 -0.8787 178.2338 -0.0011 -179.9458 179.9287 -0.016 -0.0313 179.9352 -179.95 0.0165 0.0194 -179.9473 179.9642 -0.0024 179.9703 0.1879 0.4399 -179.3425 0.6599 -179.9083 -178.4716 0.9602 179.8027 -0.4187 0.0399 179.8185 -0.0109 -179.4452 179.7547 0.3204 -59.5644 59.4812 179.9838 120.6886 -120.2659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 287.6363999999998 AuxInfo=1/0/N:21,14,15,12,13,20,17,16,6,18,11,7,8,19,9,10,1,5,4,2,3/E:(2,3)(4,5)(12,13)(15,16)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:34ClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s2s4s7;s3s4s8;s5;s7;s8;s12;s13s14;s11;s11;;s1s16s18;s17s18;s18;s6;s6;s5;s12;s13;s14;s15;s16;s17;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.417426 0.000000 7.287781 4.623051 0.000000 6.877511 2.337636 2.337940 0.000000 5.108032 3.877505 3.288697 2.475901 0.000000 6.445631 2.953609 2.957308 1.494421 1.467941 0.000000 7.985090 2.466273 3.558663 2.336103 4.608866 3.785779 0.000000 7.955425 3.558574 2.465418 2.335416 4.467674 3.785962 1.424064 0.000000 7.315343 1.202840 3.540160 1.444334 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0.23279 0.16007 1.17415 0.81431 0.72267 0.71559 0.90804 0.91220 0.92991 0.18933 0.21894 0.23291 0.50215 0.24576 0.50450 0.23118 0.49751 0.20124 0.51278 0.21670 0.51281 0.21713 0.51595 0.24149 0.51594 0.24172 0.51484 0.23146 0.51351 0.22091 0.51845 0.23957 0.50867 0.25005 0.50885 0.25098 0.51457 0.25985 4.2084 1.7041 0.7162 4.5965 -121.2057 -126.0277 -128.2178 1.3813 8.5792 4.4025 3.9447 -0.8773 -3.0674 1.3813 8.5792 4.4025 265.6591 109.3744 1.4585 49.2641 86.0656 35.3819 80.5800 16.0172 6.9821 6.6205 -7929.2017 -1560.8844 -1296.7408 -289.4871 490.1826 -110.3051 -30.2373 264.0511 -2.5176 -1527.7249 -1542.7878 -482.0852 15.0353 91.6171 -109.0079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.6363999999998 AuxInfo=1/0/N:21,14,15,12,13,20,17,16,6,18,11,7,8,19,9,10,1,5,4,2,3/E:(2,3)(4,5)(12,13)(15,16)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:34ClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s2s4s7;s3s4s8;s5;s7;s8;s12;s13s14;s11;s11;;s1s16s18;s17s18;s18;s6;s6;s5;s12;s13;s14;s15;s16;s17;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.949637 0.000000 7.558129 4.707258 0.000000 7.210125 2.381730 2.374567 0.000000 5.199803 3.973668 3.246354 2.468278 0.000000 6.566580 3.019174 2.944352 1.490462 1.442698 0.000000 8.617196 2.495035 3.591602 2.328502 4.627083 3.782858 0.000000 8.511869 3.593252 2.498031 2.329715 4.455997 3.768616 1.417572 0.000000 7.825732 1.256610 3.564299 1.426699 3.563954 2.593503 1.499250 2.368139 0.000000 7.632994 3.566723 1.257147 1.425363 3.178650 2.555940 2.364031 1.497854 2.365105 0.000000 4.110718 4.141993 4.347883 3.293522 1.408583 2.527301 5.077236 5.131253 3.991735 4.105781 0.000000 9.596294 3.202967 4.883689 3.705854 5.953277 5.123002 1.402594 2.459875 2.630603 3.704372 6.251282 0.000000 9.403383 4.883347 3.211905 3.707359 5.681825 5.101567 2.459931 1.402573 3.707968 2.631366 6.340297 2.880899 0.000000 10.397368 4.591746 5.274276 4.685553 6.917705 6.167049 2.413293 2.798853 3.864301 4.274976 7.275927 1.419636 2.469817 0.000000 10.310185 5.270021 4.599690 4.686226 6.804456 6.158378 2.799057 2.413307 4.277246 3.863929 7.313748 2.470003 1.419596 1.418011 0.000000 2.772048 5.504926 5.088639 4.532568 2.435247 3.796521 6.222453 6.116894 5.292269 5.083958 1.423574 7.363725 7.181772 8.270269 8.191115 0.000000 4.627463 3.463837 5.173283 3.525032 2.487007 3.006738 4.894910 5.331871 3.704567 4.602591 1.422558 5.870248 6.598615 7.039188 7.349858 2.445722 0.000000 2.809064 5.779717 6.989781 5.800597 4.301461 5.285606 6.954210 7.282528 5.995448 6.615540 2.893861 7.779454 8.367802 8.804005 9.065637 2.487490 2.487350 0.000000 1.835941 6.149101 6.347038 5.599637 3.716383 4.965895 7.023776 7.078260 6.114558 6.220131 2.440923 8.013624 8.110519 8.939520 8.982386 1.402534 2.792051 1.415531 0.000000 4.099908 4.472243 6.425468 4.851048 3.760003 4.415366 5.919998 6.440257 4.851127 5.854524 2.451690 6.711737 7.623432 7.853180 8.252567 2.804007 1.410196 1.418900 2.392420 0.000000 3.146528 6.966223 8.439325 7.227323 5.815971 6.773116 8.174319 8.583264 7.283827 8.032346 4.408434 8.852547 9.607083 9.849091 10.191124 3.881079 3.875867 1.514589 2.575071 2.564750 0.000000 6.829029 2.570713 3.983029 2.084467 2.112261 1.103102 4.057594 4.391054 2.635134 3.410083 2.758602 5.262430 5.780826 6.465822 6.680252 4.134623 2.769135 5.183493 5.116750 4.127262 6.602304 0.000000 7.244403 3.818914 2.826070 2.097987 2.074515 1.102795 4.339921 4.108495 3.310974 2.771308 3.384122 5.700285 5.340302 6.641514 6.492674 4.494633 4.033686 6.223095 5.765572 5.431070 7.724228 1.797355 0.000000 5.193136 4.828936 2.918495 2.963008 1.020232 2.102325 5.091559 4.636222 4.234389 3.245784 2.085037 6.453806 5.713982 7.266111 6.954568 2.592675 3.375851 4.838895 3.986792 4.533627 6.331489 2.976516 2.318021 0.000000 9.881968 3.061890 5.767933 4.242487 6.392159 5.528351 2.176702 3.453171 2.935038 4.537979 6.547160 1.094415 3.975267 2.200688 3.468743 7.708934 5.935485 7.817221 8.235033 6.655480 8.790155 5.453919 6.183146 7.020497 0.000000 9.550137 5.769505 3.074610 4.244876 5.941621 5.493438 3.453269 2.176768 4.542260 2.937786 6.696182 3.975288 1.094436 3.468546 2.200547 7.400791 7.156317 8.822031 8.400389 8.203364 10.088548 6.310329 5.589116 5.783360 5.069621 0.000000 11.244158 5.356657 6.364363 5.723280 7.947671 7.191724 3.410406 3.893904 4.789790 5.368861 8.230055 2.179926 3.453991 1.095190 2.175468 9.213468 7.889228 9.566938 9.796767 8.603893 10.516783 7.418146 7.688514 8.328575 2.535209 4.365593 0.000000 11.102230 6.359802 5.366680 5.724250 7.773998 7.178659 3.894085 3.410491 5.371173 4.790228 8.288766 3.454092 2.180046 2.175414 1.095170 9.088393 8.372270 9.987079 9.865445 9.237415 11.074623 7.744811 7.461788 7.847337 4.365700 2.535244 2.491606 0.000000 2.869971 6.233079 4.942572 4.888905 2.670216 4.111944 6.688773 6.357989 5.856425 5.206595 2.192969 7.901056 7.325059 8.699507 8.447745 1.095080 3.446413 3.466408 2.168564 3.898816 4.743552 4.646816 4.591878 2.392495 8.363607 7.383636 9.685707 9.285891 0.000000 5.721422 2.474768 5.095341 3.065093 2.765154 2.717007 4.272517 4.924453 2.955209 4.328411 2.198025 5.189971 6.254679 6.462748 6.911232 3.449763 1.094467 3.460918 3.885807 2.163928 4.728507 2.201817 3.765775 3.760174 5.151604 6.926961 7.284115 7.974818 4.371328 0.000000 4.971665 4.487153 7.173001 5.372333 4.643962 5.066626 6.142736 6.868969 5.092548 6.458602 3.437401 6.750014 8.047824 7.944936 8.519057 3.900344 2.162153 2.164875 3.390640 1.096394 2.756169 4.604831 6.107960 5.493749 6.518128 8.733989 8.593240 9.510675 4.995198 2.466931 0.000000 3.056722 7.770316 9.099969 7.951532 6.296709 7.327383 9.085829 9.451620 8.111483 8.783050 4.922777 9.832304 10.509808 10.856006 11.164010 4.242515 4.530245 2.177636 2.909290 3.301223 1.105800 7.132478 8.202798 6.754975 9.777699 10.947950 11.554271 12.058981 4.985013 5.416063 3.533096 0.000000 3.056973 7.502685 8.657571 7.639956 6.309682 7.326594 8.423774 8.751702 7.698703 8.288821 4.925212 9.040592 9.653010 9.915146 10.195261 4.244832 4.527440 2.178527 2.909840 3.299628 1.105875 7.280744 8.286426 6.722696 9.032492 10.086298 10.547400 11.006657 4.990692 5.404363 3.526884 1.773575 0.000000 4.244946 6.816105 8.893413 7.439429 6.295067 7.068567 8.192469 8.772736 7.293380 8.345541 4.903954 8.741155 9.819148 9.791004 10.281563 4.652956 4.068184 2.165547 3.475330 2.658878 1.103183 6.756780 8.069507 6.935371 8.544295 10.402647 10.380775 11.183155 5.610590 4.720735 2.387584 1.789387 1.789501 0.000000 0.5441763 0.1292299 0.1240704 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= 227 227 228 228 228 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 62607 LenC2= 10368 LenP2D= 33056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.13D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 226 227 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1335.91489338017 -1335.78405635524 0.130837024924 -1336.19870979890 -0.414653443655 -1336.24576280045 -0.047053001554 -1336.31449418649 -0.068731386042 -1336.32029561755 -0.005801431059 -1336.32099868079 -0.000703063236 -1336.32103949652 -0.000040815734 -1336.32105892759 -0.000019431072 -1336.32113625864 -0.000077331050 -1336.32113556114 0.000000697506 -1336.32113667309 -0.000001111949 -1336.32113675204 -0.000000078953 -1336.32113681726 -0.000000065216 -1336.32113681951 -0.000000002250 -1336.32113681963 -0.000000000126 -1336.32113681967 -0.000000000038 -1336.32113681964 0.000000000032 -1336.32113682 18 1.331652865737e+03 -6.482903305018e+03 2.141062830642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65572416e+00 6.70459157e-01 2.81786801e-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 34 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027249447 -0.016341263 0.033125351 -0.033255466 0.055379355 -0.044701201 -0.002270872 -0.078487366 0.016982455 0.001557161 0.005194332 -0.000760977 0.008707407 0.008552397 0.000060678 -0.000665111 -0.007911910 -0.002605764 -0.008925477 -0.017536260 -0.004018436 -0.014566477 0.003334606 -0.013801909 0.033210147 -0.059209866 0.040748383 -0.003576210 0.077719871 -0.023099332 0.006156367 -0.014811356 -0.005525038 0.005266961 0.014922558 0.001756634 0.010576314 -0.004933945 0.010854903 -0.000566798 0.017337913 -0.004244782 0.007510338 -0.013031495 0.009666093 0.004258390 -0.000410478 -0.003547315 0.008821026 0.000204397 -0.009662511 -0.001858351 0.006729975 -0.001681634 0.018058351 0.008114200 -0.019134378 -0.001320014 0.003098562 -0.000180896 -0.009333873 0.007881160 0.004691224 0.005508843 -0.007643229 0.009046739 -0.003659517 0.009139932 0.004972329 -0.001752742 -0.001358442 -0.003288622 -0.001114534 0.001837027 -0.001378527 0.000031512 -0.002492564 0.000623782 0.001753582 0.001616283 0.001270316 0.001986945 0.000734373 0.001671037 0.000422496 -0.004354942 0.000957226 -0.000488003 0.000897306 0.000328315 -0.000770962 0.003029927 -0.000374165 -0.003576242 -0.000741853 0.000870417 -0.001044767 0.000539988 0.003696278 0.002169024 0.003000806 -0.003316672 0.078487366 0.017629764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1336.34016411921 -1336.34017897134 -0.000014852130 -1336.34017684826 0.000002123080 -1336.34017922574 -0.000002377484 -1336.34017927524 -0.000000049495 -1336.34017928389 -0.000000008653 -1336.34017928440 -0.000000000514 -1336.34017928450 -0.000000000094 -1336.34017928453 -0.000000000035 -1336.34017928 9 1.330788939178e+03 -6.415900389280e+03 2.108044307935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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0.22838 0.79933 0.88302 0.81720 0.79872 0.90124 0.83757 1.13254 0.85912 0.97755 0.86034 1.14019 1.17735 1.05096 0.36167 0.33609 0.31432 1.13254 0.85913 0.97822 0.85692 1.19291 1.04413 1.13086 0.40725 0.22116 0.38502 1.15928 0.83088 0.82931 0.71286 1.03209 0.97637 1.05876 0.24773 0.07513 0.29050 1.15904 0.83125 0.81081 0.73261 1.01631 1.00189 1.11683 0.19630 0.18290 0.33010 1.17430 0.81431 0.73640 0.66960 0.79361 0.96227 0.87059 0.08259 0.24020 0.11784 1.17431 0.81378 0.75103 0.49752 0.85601 0.92869 0.83731 0.06618 -0.18230 0.06941 1.17431 0.81378 0.75079 0.49639 0.86903 0.89589 0.85800 0.05449 -0.16036 0.05868 1.17455 0.81388 0.79397 0.22833 0.84156 0.82861 0.81326 0.13958 0.12701 0.12770 1.17454 0.81387 0.79329 0.23896 0.82417 0.87323 0.78832 0.15420 0.06633 0.16760 1.17441 0.81412 0.76769 0.30448 0.83448 0.89782 0.83639 -0.00733 -0.18148 0.05165 1.17439 0.81402 0.75582 0.56055 0.84218 0.93831 0.82737 0.11948 0.15272 0.16676 1.17439 0.81402 0.75579 0.56077 0.84133 0.94076 0.82589 0.11444 0.16560 0.15843 1.17444 0.81415 0.75982 0.52509 0.85088 0.92480 0.81829 0.13272 0.09277 0.11590 1.17444 0.81415 0.75982 0.52494 0.86113 0.89795 0.83490 0.18080 -0.03348 0.19402 1.17428 0.81410 0.74272 0.53798 0.86905 0.92485 0.85396 0.12519 0.20508 0.19517 1.17430 0.81411 0.74665 0.52926 0.90313 0.88720 0.85201 0.15220 0.07097 0.24275 1.17436 0.81404 0.75372 0.35914 0.87581 0.87868 0.83726 0.00382 -0.27948 0.05369 1.17451 0.81383 0.74526 0.71100 0.81525 0.91322 0.79745 0.09158 0.03095 0.15177 1.17441 0.81402 0.75267 0.55984 0.86465 0.92654 0.81415 0.11729 0.21878 0.18369 1.17419 0.81433 0.72297 0.72059 0.89867 0.90478 0.92805 0.18627 0.21735 0.23242 0.50881 0.23208 0.51144 0.21659 0.49582 0.19053 0.51061 0.21871 0.51065 0.21910 0.51395 0.24520 0.51396 0.24536 0.51137 0.23923 0.51265 0.21737 0.51591 0.25090 0.50677 0.25169 0.50680 0.25212 0.51196 0.26738 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.076975 -0.210129 -0.208146 -0.212903 -0.378039 -0.461709 0.188069 0.189001 0.111560 0.105471 0.507778 -0.351603 -0.351432 -0.208867 -0.208675 -0.442363 -0.372566 0.528954 -0.244820 -0.426037 -0.799625 0.259108 0.271977 0.313646 0.270689 0.270259 0.240852 0.240686 0.249401 0.269975 0.233192 0.241543 0.241074 0.220656 0.00000 1.82009035e+00 5.72785523e-01 1.12794353e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6262 1.4559 0.2867 4.8584 -121.5633 -125.4219 -129.9198 1.3117 10.1769 6.7017 4.0717 0.2131 -4.2848 1.3117 10.1769 6.7017 314.4413 108.0688 10.3985 49.8947 104.1244 34.2311 81.8901 13.7387 2.0681 1.1523 -9057.1003 -1565.2664 -1144.1851 -426.7573 574.8091 -205.2729 37.0329 288.7293 58.9480 -1706.6486 -1712.7447 -460.1932 51.3411 103.0397 -148.5353 0 -1336.3401793 7.464E-9 3.057E-5 3.0272077,0.1584259,-3.1856336,0.9752267,7.5663037,4.9825335 C01 [X(C16H13Cl1N2O2)] 1.8200903 0.5727855 0.1127944 @ 0.000030273 0.000018451 -0.000027857 -0.000047668 0.000069724 -0.000055000 -0.000004327 -0.000126262 0.000014868 -0.000012355 0.000049971 0.000000872 -0.000006611 -0.000034787 0.000026710 0.000009518 -0.000004959 -0.000000713 -0.000008605 0.000018252 -0.000022799 -0.000015336 -0.000037417 0.000002652 0.000059138 -0.000115795 0.000082756 0.000019651 0.000156850 -0.000019287 -0.000007554 0.000025300 0.000001852 0.000023725 0.000008902 0.000012551 0.000019754 0.000020039 0.000016881 -0.000021387 -0.000004029 -0.000013341 -0.000016797 -0.000021762 -0.000009774 -0.000016727 0.000011333 0.000000664 -0.000003595 0.000007493 0.000009452 0.000024448 -0.000009914 -0.000009629 -0.000016406 -0.000029784 0.000015224 -0.000006215 -0.000002163 0.000004647 -0.000020638 0.000016799 0.000012305 -0.000008835 0.000002793 -0.000009353 0.000005023 -0.000008259 -0.000027640 0.000016536 0.000008478 -0.000005247 -0.000003197 -0.000007146 0.000006130 -0.000004060 0.000003174 -0.000009105 0.000001566 -0.000006095 0.000006140 0.000000731 0.000004016 -0.000004436 0.000000914 0.000006860 -0.000011467 -0.000009651 0.000005813 0.000007497 0.000000297 -0.000004411 0.000003794 0.000013885 -0.000002744 0.000001031 0.000007608 -0.000005676 -0.000009272 -0.000003103 -0.000013044 0.000008891 287.6363999999998 AuxInfo=1/0/N:21,14,15,12,13,20,17,16,6,18,11,7,8,19,9,10,1,5,4,2,3/E:(2,3)(4,5)(12,13)(15,16)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:34ClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s2s4s7;s3s4s8;s5;s7;s8;s12;s13s14;s11;s11;;s1s16s18;s17s18;s18;s6;s6;s5;s12;s13;s14;s15;s16;s17;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000280591 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H13ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.6363999999998 0 1 AuxInfo=1/0/N:21,14,15,12,13,20,17,16,6,18,11,7,8,19,9,10,1,5,4,2,3/E:(2,3)(4,5)(12,13)(15,16)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:34ClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s2s4s7;s3s4s8;s5;s7;s8;s12;s13s14;s11;s11;;s1s16s18;s17s18;s18;s6;s6;s5;s12;s13;s14;s15;s16;s17;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17072.inp" -scrdir="/scratch/" chk=000280591-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 000280591 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000048 0.069937 0.026234 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.131866e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1640.7269292747 244 568 244 78 78 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.6363999999998 AuxInfo=1/0/N:21,14,15,12,13,20,17,16,6,18,11,7,8,19,9,10,1,5,4,2,3/E:(2,3)(4,5)(12,13)(15,16)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:34ClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s2s4s7;s3s4s8;s5;s7;s8;s12;s13s14;s11;s11;;s1s16s18;s17s18;s18;s6;s6;s5;s12;s13;s14;s15;s16;s17;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.949637 0.000000 7.558129 4.707259 0.000000 7.210126 2.381731 2.374566 0.000000 5.199804 3.973668 3.246353 2.468277 0.000000 6.566580 3.019175 2.944352 1.490462 1.442697 0.000000 8.617196 2.495035 3.591602 2.328503 4.627083 3.782859 0.000000 8.511869 3.593253 2.498032 2.329715 4.455998 3.768617 1.417573 0.000000 7.825732 1.256611 3.564299 1.426700 3.563954 2.593503 1.499250 2.368139 0.000000 7.632995 3.566724 1.257147 1.425363 3.178650 2.555941 2.364032 1.497854 2.365105 0.000000 4.110719 4.141993 4.347883 3.293522 1.408583 2.527300 5.077236 5.131254 3.991735 4.105780 0.000000 9.596294 3.202967 4.883689 3.705854 5.953276 5.123003 1.402594 2.459875 2.630602 3.704372 6.251282 0.000000 9.403383 4.883347 3.211905 3.707359 5.681825 5.101568 2.459931 1.402573 3.707967 2.631366 6.340297 2.880898 0.000000 10.397368 4.591747 5.274276 4.685553 6.917705 6.167050 2.413293 2.798853 3.864301 4.274976 7.275927 1.419636 2.469816 0.000000 10.310186 5.270022 4.599690 4.686227 6.804456 6.158378 2.799057 2.413307 4.277246 3.863929 7.313748 2.470004 1.419596 1.418011 0.000000 2.772049 5.504926 5.088638 4.532568 2.435248 3.796520 6.222453 6.116894 5.292269 5.083958 1.423574 7.363724 7.181772 8.270269 8.191115 0.000000 4.627463 3.463838 5.173282 3.525032 2.487007 3.006738 4.894910 5.331872 3.704567 4.602591 1.422557 5.870248 6.598615 7.039188 7.349858 2.445722 0.000000 2.809064 5.779716 6.989780 5.800597 4.301460 5.285606 6.954210 7.282528 5.995447 6.615540 2.893861 7.779453 8.367802 8.804005 9.065637 2.487490 2.487350 0.000000 1.835942 6.149101 6.347037 5.599636 3.716383 4.965894 7.023776 7.078260 6.114557 6.220130 2.440923 8.013623 8.110518 8.939519 8.982386 1.402534 2.792051 1.415531 0.000000 4.099908 4.472244 6.425468 4.851049 3.760004 4.415367 5.919998 6.440258 4.851127 5.854525 2.451691 6.711737 7.623432 7.853181 8.252568 2.804007 1.410196 1.418900 2.392419 0.000000 3.146528 6.966223 8.439325 7.227323 5.815971 6.773116 8.174319 8.583264 7.283827 8.032346 4.408434 8.852546 9.607083 9.849092 10.191125 3.881079 3.875867 1.514589 2.575071 2.564750 0.000000 6.829029 2.570713 3.983029 2.084467 2.112260 1.103102 4.057594 4.391055 2.635134 3.410083 2.758601 5.262430 5.780826 6.465822 6.680253 4.134623 2.769136 5.183492 5.116749 4.127263 6.602304 0.000000 7.244403 3.818915 2.826070 2.097987 2.074514 1.102795 4.339922 4.108496 3.310975 2.771308 3.384121 5.700285 5.340302 6.641514 6.492675 4.494633 4.033687 6.223094 5.765571 5.431070 7.724227 1.797355 0.000000 5.193137 4.828936 2.918494 2.963008 1.020233 2.102324 5.091559 4.636223 4.234389 3.245784 2.085037 6.453806 5.713981 7.266111 6.954568 2.592675 3.375851 4.838894 3.986791 4.533627 6.331489 2.976515 2.318021 0.000000 9.881969 3.061890 5.767933 4.242488 6.392159 5.528351 2.176701 3.453171 2.935038 4.537980 6.547160 1.094415 3.975266 2.200688 3.468744 7.708935 5.935486 7.817221 8.235033 6.655480 8.790156 5.453919 6.183147 7.020497 0.000000 9.550137 5.769506 3.074609 4.244876 5.941620 5.493438 3.453270 2.176768 4.542260 2.937785 6.696182 3.975289 1.094436 3.468547 2.200548 7.400790 7.156316 8.822031 8.400389 8.203364 10.088548 6.310329 5.589116 5.783359 5.069622 0.000000 11.244158 5.356657 6.364363 5.723280 7.947671 7.191724 3.410406 3.893903 4.789790 5.368861 8.230055 2.179926 3.453991 1.095190 2.175468 9.213468 7.889228 9.566937 9.796766 8.603893 10.516783 7.418146 7.688515 8.328575 2.535209 4.365593 0.000000 11.102231 6.359803 5.366680 5.724250 7.773999 7.178659 3.894085 3.410491 5.371173 4.790228 8.288766 3.454092 2.180046 2.175414 1.095170 9.088393 8.372271 9.987079 9.865445 9.237416 11.074624 7.744811 7.461789 7.847338 4.365701 2.535245 2.491606 0.000000 2.869972 6.233079 4.942572 4.888905 2.670216 4.111943 6.688773 6.357990 5.856425 5.206595 2.192969 7.901055 7.325059 8.699508 8.447745 1.095080 3.446412 3.466408 2.168563 3.898816 4.743552 4.646816 4.591878 2.392495 8.363607 7.383636 9.685706 9.285891 0.000000 5.721422 2.474767 5.095341 3.065093 2.765154 2.717007 4.272517 4.924453 2.955208 4.328411 2.198025 5.189970 6.254679 6.462748 6.911233 3.449763 1.094467 3.460918 3.885806 2.163928 4.728507 2.201818 3.765776 3.760175 5.151604 6.926961 7.284115 7.974818 4.371327 0.000000 4.971664 4.487153 7.173000 5.372333 4.643961 5.066626 6.142736 6.868969 5.092548 6.458601 3.437401 6.750013 8.047823 7.944936 8.519057 3.900344 2.162153 2.164874 3.390639 1.096393 2.756169 4.604831 6.107960 5.493749 6.518128 8.733988 8.593240 9.510675 4.995198 2.466931 0.000000 3.056721 7.770315 9.099969 7.951533 6.296709 7.327383 9.085829 9.451620 8.111482 8.783050 4.922777 9.832303 10.509808 10.856006 11.164010 4.242515 4.530244 2.177636 2.909290 3.301223 1.105799 7.132478 8.202797 6.754975 9.777699 10.947949 11.554271 12.058981 4.985013 5.416063 3.533096 0.000000 3.056973 7.502684 8.657570 7.639956 6.309682 7.326593 8.423774 8.751702 7.698702 8.288821 4.925212 9.040591 9.653009 9.915145 10.195261 4.244832 4.527439 2.178527 2.909841 3.299628 1.105875 7.280744 8.286426 6.722696 9.032492 10.086298 10.547399 11.006657 4.990692 5.404362 3.526883 1.773574 0.000000 4.244945 6.816106 8.893412 7.439430 6.295068 7.068567 8.192469 8.772736 7.293380 8.345541 4.903954 8.741155 9.819148 9.791004 10.281564 4.652956 4.068184 2.165548 3.475330 2.658878 1.103183 6.756781 8.069508 6.935371 8.544296 10.402647 10.380775 11.183156 5.610589 4.720735 2.387584 1.789386 1.789501 0.000000 C16H13ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.6363999999998 AuxInfo=1/0/N:21,14,15,12,13,20,17,16,6,18,11,7,8,19,9,10,1,5,4,2,3/E:(2,3)(4,5)(12,13)(15,16)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:34ClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s2s4s7;s3s4s8;s5;s7;s8;s12;s13s14;s11;s11;;s1s16s18;s17s18;s18;s6;s6;s5;s12;s13;s14;s15;s16;s17;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5441763 0.1292299 0.1240704 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= 12246 NPrTT= 62607 LenC2= 10368 LenP2D= 33056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.13D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 227 227 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1335.94506938720 -1336.04752462331 -0.102455236109 -1336.16400552982 -0.116480906505 -1335.46379456304 0.700210966778 -1336.29021923497 -0.826424671933 -1336.33768595771 -0.047466722739 -1336.34006599157 -0.002380033857 -1336.34012921760 -0.000063226033 -1336.34019047452 -0.000061256920 -1336.34019408335 -0.000003608828 -1336.34013743333 0.000056650018 -1336.34013731319 0.000000120141 -1336.34013763263 -0.000000319439 -1336.34013779358 -0.000000160957 -1336.34013781633 -0.000000022749 -1336.34013781811 -0.000000001779 -1336.34013781826 -0.000000000147 -1336.34013781822 0.000000000042 -1336.34013782 18 1.330789486544e+03 -6.415901574767e+03 2.108045021130e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084214. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 5.94D+02 1.46D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 2.85D+02 4.51D+00. 102 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.22D+00 9.75D-02. 102 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 7.88D-04 2.82D-03. 85 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.18D-07 2.85D-05. 13 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.31D-11 2.17D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.39D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 509 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.536 -3.669 208.058 8.384 12.477 148.944 394.845 -9.690 507.556 17.205 69.863 293.359 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2830.200S 2018-03-24T17:17:31.000+01:00 -100.69306 -18.78161 -18.78141 -14.06397 -14.02354 -10.03915 -10.03803 -9.98981 -9.95720 -9.95476 -9.95054 -9.95016 -9.94572 -9.94566 -9.94426 -9.94397 -9.91426 -9.90863 -9.90592 -9.89908 -9.88809 -9.17211 -6.99763 -6.98432 -6.98390 -0.99801 -0.98023 -0.90279 -0.86433 -0.81556 -0.79761 -0.75082 -0.73627 -0.71766 -0.70007 -0.66527 -0.65814 -0.62909 -0.61433 -0.58771 -0.57185 -0.55531 -0.53708 -0.52107 -0.49460 -0.47849 -0.47353 -0.46187 -0.44426 -0.43285 -0.42095 -0.41979 -0.41347 -0.40596 -0.39727 -0.39648 -0.38579 -0.37596 -0.37219 -0.36969 -0.36345 -0.35385 -0.34960 -0.34189 -0.33888 -0.33687 -0.32226 -0.30493 -0.29546 -0.26868 -0.26421 -0.26263 -0.25978 -0.25412 -0.25029 -0.23587 -0.21495 -0.17776 -0.13253 -0.08682 -0.03848 -0.03042 -0.02226 -0.00816 0.00239 0.05845 0.07570 0.08129 0.08942 0.09163 0.10144 0.10785 0.11130 0.11421 0.11808 0.12141 0.12430 0.13906 0.14921 0.15491 0.16206 0.16591 0.16899 0.17758 0.17940 0.18594 0.18916 0.20392 0.21165 0.22192 0.22699 0.23564 0.24025 0.24694 0.25429 0.25521 0.26132 0.26226 0.26870 0.28027 0.28398 0.29250 0.30066 0.30552 0.31033 0.31792 0.32335 0.32880 0.33382 0.33697 0.33903 0.34272 0.34650 0.36035 0.36320 0.36830 0.37572 0.38428 0.38541 0.38978 0.40242 0.40780 0.41056 0.41544 0.42092 0.42575 0.43036 0.43238 0.43874 0.44460 0.45021 0.46945 0.48601 0.49941 0.50374 0.51166 0.52180 0.52691 0.55574 0.56029 0.58232 0.58816 0.59889 0.60781 0.61257 0.62779 0.63850 0.64620 0.65338 0.66615 0.69526 0.70167 0.70708 0.71744 0.73095 0.73520 0.76546 0.77136 0.78169 0.79991 0.81049 0.83425 0.84367 0.86546 0.88375 0.89126 0.90175 0.90821 0.92539 0.95248 0.95748 0.96563 0.97811 0.99747 1.01655 1.02102 1.02907 1.06959 1.07196 1.07636 1.10516 1.11499 1.12568 1.12926 1.15137 1.15480 1.17003 1.18469 1.19880 1.26050 1.28754 1.30419 1.31697 1.42932 1.45110 1.47317 1.58464 1.66730 1.72388 5.88774 5.92377 5.93935 8.83409 22.23236 22.28274 22.45716 22.51613 22.53236 22.54290 22.55059 22.56109 22.58399 22.62362 22.65513 22.66204 22.67395 22.70000 22.75997 22.79466 31.48963 31.53174 41.52135 41.54576 217.73780 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.077008 -0.210148 -0.208320 -0.212997 -0.377906 -0.461949 0.188188 0.188884 0.111573 0.106010 0.507645 -0.351773 -0.351401 -0.208900 -0.208647 -0.442452 -0.372391 0.529002 -0.244712 -0.426137 -0.799647 0.259122 0.272025 0.313621 0.270721 0.270256 0.240859 0.240669 0.249397 0.269924 0.233220 0.241545 0.241065 0.220659 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O N N C C C C C C C C C C C C C C C C -0.077008 -0.210148 -0.208320 -0.212997 -0.064285 0.069198 0.188188 0.188884 0.111573 0.106010 0.507645 -0.081052 -0.081145 0.031959 0.032022 -0.193055 -0.102467 0.529002 -0.244712 -0.192916 -0.096377 0.00000 -1.84493029e+00 4.13885589e-01 -2.79485942e-01 2.52536429e+02 -3.66892307e+00 2.08058336e+02 8.38373684e+00 1.24767064e+01 1.48944331e+02 -5.7156 -4.7924 -2.4485 -0.0029 -0.0028 -0.0017 14.7335 31.3331 40.5895 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7008 31.3133 40.5752 71.3091 108.9906 124.3608 134.5828 139.9586 155.1379 175.4108 205.9252 221.0356 238.9302 264.4117 294.1938 325.4345 336.8251 367.3282 408.5005 424.6225 437.5429 447.6747 454.5718 482.5135 523.1643 539.9987 572.2794 584.9394 614.5586 659.6783 675.6459 687.2280 695.4410 699.1162 720.7645 736.9336 787.5523 797.5482 821.2606 840.4105 848.5460 853.4614 907.5264 917.3385 948.9635 971.1460 975.3060 995.9984 1007.3843 1013.0761 1018.1510 1045.3409 1072.1728 1095.8653 1145.6110 1163.9199 1170.7764 1177.1051 1190.5879 1222.4706 1261.7718 1278.8838 1284.2851 1314.8511 1325.3207 1365.2430 1398.4885 1401.9954 1414.1332 1417.1399 1452.3363 1453.8654 1459.5167 1462.0272 1464.6638 1488.1591 1517.9429 1575.6917 1613.7157 1616.2064 1625.0931 1633.5676 1674.0563 2979.9278 3034.5249 3057.8724 3088.9300 3096.5218 3128.5297 3141.1740 3146.0515 3153.6860 3154.3897 3165.8415 3175.7949 3563.4575 7.1534 6.6730 6.2978 6.4331 4.5266 1.2396 3.8599 4.7887 5.3493 7.0777 5.6006 5.8043 6.3676 4.0678 3.2061 7.3900 3.6681 6.1907 3.2315 4.5762 3.0239 4.3674 4.4972 1.3887 7.1433 4.0819 3.9160 4.8162 6.5575 4.7906 6.4675 6.7146 4.3262 3.1309 3.4588 3.5795 5.1773 1.7493 1.3071 5.4202 1.7969 4.5609 1.3990 7.5217 1.3350 2.6423 1.4168 1.5188 1.3506 2.0886 3.1405 1.4890 2.6589 3.5656 2.8710 1.4563 1.8681 1.5182 2.0875 1.7144 3.1901 1.8586 1.5324 2.1177 1.8580 2.4666 1.4135 1.2431 3.3566 5.0602 2.5389 2.4478 1.1563 1.0451 1.3085 1.5070 2.7663 4.1583 7.6570 8.2916 9.4793 7.6050 11.8358 1.0368 1.0589 1.0975 1.0994 1.1064 1.0885 1.0865 1.0921 1.0962 1.0906 1.0957 1.1004 1.0768 0.0009 0.0039 0.0061 0.0193 0.0317 0.0113 0.0412 0.0553 0.0759 0.1283 0.1399 0.1671 0.2142 0.1676 0.1635 0.4611 0.2452 0.4922 0.3177 0.4861 0.3411 0.5157 0.5475 0.1905 1.1519 0.7013 0.7556 0.9709 1.4592 1.2283 1.7395 1.8684 1.2328 0.9016 1.0587 1.1453 1.8919 0.6556 0.5194 2.2555 0.7623 1.9574 0.6789 3.7293 0.7083 1.4682 0.7940 0.8877 0.8075 1.2629 1.9181 0.9587 1.8009 2.5229 2.2200 1.1624 1.5087 1.2394 1.7434 1.5095 2.9924 1.7910 1.4892 2.1571 1.9228 2.7087 1.6288 1.4396 3.9548 5.9875 3.1552 3.0484 1.4513 1.3162 1.6539 1.9664 3.7555 6.0829 11.7480 12.7610 14.7496 11.9570 19.5429 5.4243 5.7448 6.0463 6.1803 6.2503 6.2772 6.3164 6.3689 6.4238 6.3938 6.4700 6.5390 8.0562 0.4051 0.0987 0.1613 3.0852 2.8082 0.8176 0.9619 0.2725 1.6441 1.7060 0.8483 0.6536 0.1256 5.5913 3.0270 16.3287 12.2210 5.9161 2.2356 4.6608 1.5184 28.1097 3.3056 89.1405 9.9005 50.7816 15.3048 7.6067 31.7866 0.3794 1.6952 4.4401 18.4110 13.2933 79.0308 19.9626 0.9677 22.8467 32.3734 7.2722 43.7576 22.8203 0.0304 9.8246 4.0467 54.0174 2.2406 32.3279 0.0090 6.6847 67.4079 7.2729 12.4136 81.2354 111.9164 2.2360 1.0270 22.1485 20.1226 28.4946 324.6110 216.6006 22.1291 33.2487 53.0471 25.8789 32.0777 9.7708 0.8047 15.7022 3.0763 11.0090 33.9852 13.0963 3.2550 27.4611 217.6732 58.4415 5.3965 136.2060 184.7876 264.0793 78.8581 36.5378 27.1565 17.8303 17.4510 1.8974 12.5563 1.6001 4.4427 2.2583 4.7766 5.1433 20.4526 30.7049 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.16 -0.01 0.11 0.05 0.03 -0.13 -0.11 -0.01 -0.01 -0.01 0.01 -0.09 0.00 0.03 -0.16 0.02 0.02 -0.13 -0.08 0.00 -0.01 -0.13 -0.01 0.03 -0.01 0.02 -0.08 -0.08 0.00 -0.02 0.04 0.02 -0.10 -0.11 -0.01 0.03 -0.20 -0.03 0.11 -0.19 -0.03 0.11 -0.23 -0.04 0.15 0.07 0.01 -0.04 0.04 0.02 -0.09 0.12 0.00 0.04 0.11 0.00 0.03 0.08 0.01 -0.02 0.16 -0.01 0.12 0.04 0.02 -0.13 0.04 0.01 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