Gaussian 09 GINC-KIMIK2132 CBGUSER 000079208 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.09839999999997 0 1 AuxInfo=1/0/N:10,9,8,6,7,4,5,11,3,2,1/E:(4,5)(6,7)/rA:29ONNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s3;s1s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14891.inp" -scrdir="/scratch/" chk=000079208.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000079208 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 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 29 4 5 8 6 7 10 6 12 13 7 14 15 16 17 18 19 9 20 21 11 22 23 24 25 26 27 28 1.4209 0.9725 1.468 1.4681 1.4615 1.4681 1.468 1.4616 1.5326 1.0933 1.0984 1.5326 1.0985 1.0968 1.0969 1.0987 1.0986 1.0969 1.5253 1.0979 1.0973 1.5227 1.0976 1.0945 1.0957 1.096 1.0957 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 5 6 6 7 2 2 2 6 6 12 2 2 2 7 7 14 3 3 3 4 4 16 3 3 3 5 5 18 2 2 2 9 9 20 8 8 8 11 11 22 3 3 3 24 24 25 1 1 1 9 9 27 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 29 5 8 8 7 10 10 6 12 13 12 13 13 7 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 9 20 21 20 21 21 11 22 23 22 23 23 24 25 26 25 26 26 9 27 28 27 28 28 107.0436 110.4154 110.8055 110.8068 110.4542 110.8012 110.808 110.8385 111.9619 111.1525 105.0721 109.8174 107.7817 110.8567 110.8982 109.7897 109.6247 108.2544 107.3147 110.8549 109.6806 110.8574 108.3648 109.6803 107.3034 110.8764 110.8865 109.7426 109.6161 108.3124 107.3051 110.3173 111.226 109.481 110.0794 108.4357 107.2088 111.5307 110.7192 112.6866 109.4684 105.91 106.2731 110.5287 112.2544 110.5357 108.3314 106.6518 108.3411 108.8619 108.4717 108.5794 110.8876 110.9623 109.0133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 27 28 6 12 13 6 12 13 7 14 15 7 14 15 9 20 21 9 20 21 4 16 17 4 16 17 5 18 19 5 18 19 24 25 26 24 25 26 3 16 17 3 16 17 3 16 17 3 18 19 3 18 19 3 18 19 11 22 23 11 22 23 11 22 23 1 27 28 1 27 28 1 27 28 -179.9798 -59.2257 59.1111 -56.8097 -173.778 65.618 -179.9638 63.068 -57.5361 56.7692 -65.2492 176.3289 179.9225 57.9041 -60.5178 -61.4301 61.0188 179.3165 175.6422 -61.909 56.3887 -56.6964 -176.322 65.3635 -179.876 60.4984 -57.8161 56.6578 -65.3551 176.2716 179.8334 57.8205 -60.5528 -177.4368 61.4924 -59.5958 59.5881 -61.4827 177.429 57.0179 177.4287 -65.7269 178.1441 -61.4451 55.3994 -66.1834 54.2274 171.0718 -56.9354 65.8165 -177.4022 65.8241 -171.4239 -54.6426 -177.4113 -54.6593 62.122 -179.102 -56.9415 61.9294 57.778 179.9386 -61.1905 -59.2157 62.9448 -178.1843 179.3607 60.1029 -61.2037 56.4824 -62.7754 175.918 -57.7105 -176.9683 61.7251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 4917 LenP2D= 16838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.64D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00461 0.00486 0.00673 0.00877 0.00926 0.01118 0.01161 0.01718 0.02665 0.02827 0.03727 0.04393 0.04524 0.04603 0.04891 0.04938 0.05448 0.05503 0.05610 0.05740 0.06087 0.06174 0.06187 0.07087 0.07511 0.07798 0.08285 0.08852 0.08948 0.09056 0.09126 0.09234 0.09570 0.09667 0.11244 0.11913 0.12713 0.12881 0.13541 0.14348 0.15704 0.15985 0.15999 0.16090 0.16654 0.17081 0.19443 0.20372 0.21792 0.24509 0.25214 0.27921 0.29093 0.30103 0.30235 0.32951 0.33515 0.33828 0.33844 0.33862 0.33905 0.33946 0.33988 0.34017 0.34034 0.34057 0.34102 0.34146 0.34164 0.34190 0.34286 0.34335 0.34593 0.35253 0.36459 0.36668 0.37395 0.39605 0.44126 0.52852 RFO step: Lambda=-1.81420111D-08. 1 2 3 0.00119974 0.00000185 0.00000000 0.00000148 0.00000002 0.00000002 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 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 D68 D69 D70 D71 D72 D73 D74 D75 2.78504 1.87152 2.80647 2.80702 2.80330 2.80022 2.79981 2.78646 2.90535 2.08632 2.11757 2.90457 2.11681 2.09116 2.09095 2.11755 2.11773 2.09109 2.91556 2.12311 2.09563 2.89323 2.08839 2.08931 2.08836 2.11717 2.08825 2.10233 2.10325 1.91000 1.91868 1.97509 1.94703 1.92468 1.96310 1.96309 1.92937 1.90722 1.94042 1.89885 1.89948 1.88758 1.93059 1.94663 1.89567 1.89464 1.90907 1.88649 1.93108 1.89717 1.94555 1.90804 1.89586 1.88533 1.92516 1.94682 1.89777 1.89726 1.91019 1.88602 1.97429 1.94454 1.86788 1.90958 1.90032 1.86299 1.95122 1.90441 1.94039 1.90984 1.87996 1.87632 1.91447 1.97872 1.91445 1.88438 1.88482 1.88445 1.86347 1.93296 1.93155 1.92315 1.92300 1.89005 -3.12588 -1.03195 1.06436 -1.00160 -3.09091 1.11008 3.09175 1.00244 -1.07976 1.00859 -1.10197 3.10395 -3.06882 1.10381 -0.97346 -1.15676 1.00311 3.03358 2.95191 -1.17142 0.85905 -1.00431 -3.09964 1.10740 3.07215 0.97682 -1.09933 1.00708 -1.10321 3.10183 -3.06938 1.10353 -0.97462 -3.08193 1.09344 -1.01445 1.01535 -1.09248 3.08282 1.00477 3.09359 -1.13615 3.09911 -1.09526 0.95819 -1.13105 0.95776 3.01121 -1.01465 1.12498 -3.10190 1.12649 -3.01706 -0.96076 -3.10197 -0.96233 1.09397 -2.98241 -0.86746 1.19904 1.12184 -3.04640 -0.97990 -0.90823 1.20672 -3.00996 -3.08564 1.09731 -0.98719 1.08575 -1.01449 -3.09899 -0.94898 -3.04922 1.14947 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00009 0.00003 0.00002 0.00004 0.00000 0.00002 0.00004 0.00006 -0.00009 -0.00003 0.00003 -0.00010 0.00001 -0.00002 -0.00004 0.00000 -0.00001 -0.00004 -0.00010 0.00007 -0.00001 0.00002 -0.00002 -0.00005 -0.00005 0.00000 -0.00005 -0.00002 -0.00003 -0.00012 0.00003 0.00008 -0.00022 -0.00005 -0.00004 -0.00001 -0.00007 -0.00003 0.00002 0.00009 0.00004 -0.00004 0.00000 -0.00008 -0.00006 0.00003 0.00016 -0.00005 -0.00006 -0.00005 -0.00002 0.00009 0.00006 0.00000 -0.00013 -0.00003 -0.00005 0.00005 0.00014 0.00002 0.00010 -0.00001 -0.00014 -0.00004 0.00012 -0.00005 -0.00010 0.00014 -0.00007 -0.00012 0.00002 0.00014 -0.00007 -0.00003 -0.00006 -0.00001 0.00018 0.00000 0.00006 0.00004 -0.00010 -0.00004 0.00006 -0.00002 0.00202 0.00204 0.00197 0.00002 -0.00003 0.00003 0.00022 0.00018 0.00023 0.00001 0.00002 0.00017 -0.00002 -0.00001 0.00014 0.00134 0.00135 0.00121 0.00140 0.00142 0.00128 -0.00029 -0.00032 -0.00027 -0.00020 -0.00024 -0.00019 0.00024 0.00029 0.00031 0.00014 0.00019 0.00021 -0.00008 0.00000 0.00006 0.00003 0.00010 0.00016 0.00011 0.00007 0.00014 0.00009 0.00004 0.00012 0.00011 0.00006 0.00014 -0.00008 -0.00017 -0.00004 -0.00016 -0.00024 -0.00011 -0.00011 -0.00019 -0.00007 0.00093 0.00081 0.00102 0.00090 0.00077 0.00099 0.00091 0.00078 0.00100 0.00035 0.00028 0.00030 0.00032 0.00025 0.00027 0.00021 0.00014 0.00016 0.00007 -0.00002 0.00004 0.00005 0.00003 0.00005 0.00005 0.00001 0.00004 0.00002 -0.00004 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00003 -0.00003 0.00002 -0.00003 0.00002 0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00010 0.00001 0.00001 0.00000 0.00002 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00004 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00003 -0.00002 0.00003 -0.00006 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00006 0.00000 -0.00004 0.00001 0.00005 0.00002 0.00005 -0.00006 -0.00002 -0.00004 0.00003 0.00001 0.00001 0.00000 -0.00007 0.00000 -0.00002 0.00004 0.00000 -0.00003 -0.00002 0.00003 0.00062 0.00059 0.00065 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 -0.00005 0.00005 0.00007 0.00004 0.00007 0.00008 0.00006 0.00029 0.00028 0.00033 0.00028 0.00026 0.00031 0.00007 0.00001 0.00000 0.00003 -0.00004 -0.00004 -0.00001 0.00000 -0.00001 0.00005 0.00007 0.00006 0.00007 0.00003 0.00001 0.00001 -0.00003 -0.00004 -0.00007 -0.00001 -0.00003 -0.00008 -0.00001 -0.00003 -0.00005 0.00002 0.00000 -0.00004 -0.00006 -0.00006 -0.00006 -0.00008 -0.00008 -0.00002 -0.00004 -0.00004 0.00046 0.00042 0.00041 0.00046 0.00042 0.00042 0.00048 0.00044 0.00044 -0.00025 -0.00028 -0.00028 -0.00026 -0.00029 -0.00029 -0.00017 -0.00020 -0.00020 -0.00002 0.00001 0.00005 0.00009 0.00003 0.00007 0.00009 0.00008 -0.00005 -0.00002 -0.00001 -0.00008 -0.00002 -0.00001 -0.00001 -0.00003 -0.00004 -0.00002 -0.00007 0.00004 0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00004 0.00008 -0.00022 -0.00003 0.00000 -0.00002 -0.00006 -0.00005 0.00002 0.00010 0.00000 0.00000 -0.00003 -0.00008 -0.00007 0.00004 0.00017 -0.00002 -0.00004 -0.00002 -0.00004 0.00012 0.00000 -0.00001 -0.00012 -0.00004 -0.00003 0.00004 0.00013 0.00002 0.00007 0.00001 -0.00007 -0.00004 0.00008 -0.00004 -0.00006 0.00015 -0.00002 -0.00018 0.00001 0.00010 -0.00004 -0.00002 -0.00005 0.00000 0.00011 0.00000 0.00005 0.00009 -0.00011 -0.00008 0.00005 0.00000 0.00264 0.00262 0.00262 0.00002 -0.00003 -0.00001 0.00021 0.00016 0.00018 0.00006 0.00009 0.00021 0.00004 0.00007 0.00019 0.00163 0.00163 0.00154 0.00168 0.00169 0.00160 -0.00021 -0.00032 -0.00028 -0.00017 -0.00028 -0.00024 0.00023 0.00029 0.00030 0.00020 0.00026 0.00027 -0.00001 0.00003 0.00007 0.00003 0.00008 0.00012 0.00004 0.00006 0.00012 0.00000 0.00003 0.00008 0.00005 0.00008 0.00014 -0.00012 -0.00023 -0.00010 -0.00022 -0.00032 -0.00020 -0.00013 -0.00023 -0.00010 0.00139 0.00122 0.00143 0.00136 0.00120 0.00140 0.00139 0.00122 0.00143 0.00009 0.00000 0.00002 0.00006 -0.00003 -0.00002 0.00004 -0.00005 -0.00004 2.78502 1.87153 2.80652 2.80711 2.80333 2.80029 2.79990 2.78653 2.90530 2.08631 2.11756 2.90449 2.11679 2.09115 2.09093 2.11752 2.11769 2.09107 2.91549 2.12315 2.09564 2.89323 2.08838 2.08927 2.08834 2.11715 2.08822 2.10230 2.10322 1.90998 1.91872 1.97517 1.94681 1.92465 1.96310 1.96307 1.92931 1.90718 1.94044 1.89895 1.89948 1.88757 1.93057 1.94654 1.89560 1.89468 1.90925 1.88647 1.93103 1.89716 1.94551 1.90816 1.89586 1.88532 1.92503 1.94678 1.89775 1.89730 1.91033 1.88604 1.97436 1.94455 1.86781 1.90954 1.90039 1.86295 1.95117 1.90456 1.94037 1.90966 1.87996 1.87642 1.91444 1.97871 1.91440 1.88438 1.88493 1.88445 1.86351 1.93305 1.93144 1.92307 1.92304 1.89005 -3.12324 -1.02933 1.06697 -1.00158 -3.09094 1.11007 3.09196 1.00260 -1.07958 1.00865 -1.10188 3.10416 -3.06878 1.10388 -0.97327 -1.15513 1.00474 3.03512 2.95359 -1.16973 0.86065 -1.00452 -3.09996 1.10713 3.07198 0.97654 -1.09956 1.00730 -1.10292 3.10213 -3.06918 1.10378 -0.97435 -3.08194 1.09347 -1.01438 1.01538 -1.09240 3.08294 1.00481 3.09365 -1.13603 3.09912 -1.09523 0.95828 -1.13100 0.95784 3.01135 -1.01478 1.12476 -3.10200 1.12627 -3.01738 -0.96096 -3.10209 -0.96256 1.09387 -2.98103 -0.86624 1.20047 1.12319 -3.04521 -0.97849 -0.90684 1.20795 -3.00853 -3.08555 1.09731 -0.98718 1.08581 -1.01452 -3.09901 -0.94894 -3.04927 1.14943 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.006833 0.001200 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.381801e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 29 4 5 8 6 7 10 6 12 13 7 14 15 16 17 18 19 9 20 21 11 22 23 24 25 26 27 28 1.4738 0.9904 1.4851 1.4854 1.4834 1.4818 1.4816 1.4745 1.5374 1.104 1.1206 1.537 1.1202 1.1066 1.1065 1.1206 1.1207 1.1066 1.5428 1.1235 1.109 1.531 1.1051 1.1056 1.1051 1.1204 1.1051 1.1125 1.113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 4 4 5 6 6 7 2 2 2 6 6 12 2 2 2 7 7 14 3 3 3 4 4 16 3 3 3 5 5 18 2 2 2 9 9 20 8 8 8 11 11 22 3 3 3 24 24 25 1 1 1 9 9 27 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 29 5 8 8 7 10 10 6 12 13 12 13 13 7 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 9 20 21 20 21 21 11 22 23 22 23 23 24 25 26 25 26 26 9 27 28 27 28 28 109.435 109.9322 113.1643 111.5565 110.2762 112.4773 112.4767 110.5446 109.2758 111.1779 108.7962 108.8322 108.1502 110.6149 111.5335 108.614 108.5551 109.3818 108.088 110.6427 108.7001 111.4717 109.3227 108.6249 108.0215 110.3034 111.5448 108.7344 108.7048 109.446 108.0608 113.1187 111.4139 107.0217 109.4109 108.8801 106.7417 111.7969 109.1146 111.176 109.4259 107.7137 107.5052 109.6913 113.3724 109.6897 107.9672 107.992 107.971 106.7688 110.7506 110.6694 110.1881 110.1796 108.2918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 20 20 20 21 21 21 8 8 8 22 22 22 23 23 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 9 27 28 6 12 13 6 12 13 7 14 15 7 14 15 9 20 21 9 20 21 4 16 17 4 16 17 5 18 19 5 18 19 24 25 26 24 25 26 3 16 17 3 16 17 3 16 17 3 18 19 3 18 19 3 18 19 11 22 23 11 22 23 11 22 23 1 27 28 1 27 28 1 27 -179.0997 -59.1263 60.9831 -57.3873 -177.0959 63.6027 177.1441 57.4355 -61.866 57.7878 -63.1381 177.8431 -175.8306 63.2435 -55.7753 -66.2772 57.4738 173.8111 169.1318 -67.1172 49.2201 -57.5425 -177.5962 63.4494 176.0213 55.9676 -62.9868 57.7012 -63.2091 177.7218 -175.8623 63.2274 -55.8417 -176.5814 62.6493 -58.1237 58.1751 -62.5942 176.6327 57.5692 177.2494 -65.0965 177.5661 -62.7537 54.9004 -64.8046 54.8756 172.5297 -58.1354 64.4568 -177.726 64.5432 -172.8646 -55.0474 -177.7296 -55.1374 62.6798 -170.8797 -49.7021 68.6999 64.2764 -174.5459 -56.1439 -52.0376 69.14 -172.458 -176.7942 62.871 -56.5621 62.2087 -58.1261 -177.5592 -54.3726 -174.7073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.09839999999997 AuxInfo=1/0/N:10,9,8,6,7,4,5,11,3,2,1/E:(4,5)(6,7)/rA:29ONNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s3;s1s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.846570 0.000000 7.500721 2.891084 0.000000 5.113446 1.468006 2.471046 0.000000 6.120394 1.468108 2.471312 2.411213 0.000000 6.495186 2.470726 1.468101 1.532567 2.857300 0.000000 7.314845 2.471073 1.468043 2.857288 1.532560 2.411805 0.000000 3.754651 1.461479 4.245584 2.411448 2.411551 3.774143 3.774393 0.000000 2.395135 2.451593 5.163856 2.892122 3.762569 4.291595 4.920863 1.525254 0.000000 8.800243 4.245037 1.461585 3.774423 3.774648 2.411551 2.411601 5.653239 6.491848 0.000000 1.420924 3.805664 6.563288 4.293682 4.929620 5.758036 6.247004 2.519882 1.522718 7.937566 0.000000 4.512668 2.133256 3.371199 1.093284 3.376715 2.101291 3.824396 2.716706 2.571319 4.509226 3.968891 0.000000 5.328351 2.127273 2.774582 1.098414 2.725151 2.167187 3.303906 2.663533 3.262787 4.115069 4.433151 1.770666 0.000000 6.361694 2.124289 2.769201 2.718506 1.098506 3.297537 2.164787 2.662669 4.101829 4.110536 5.090985 3.742769 2.572046 0.000000 6.289591 2.109166 3.402539 3.364718 1.096778 3.837241 2.145853 2.665823 4.048984 4.551715 5.048036 4.215165 3.732889 1.768274 0.000000 6.919653 3.403144 2.107857 2.147356 3.837402 1.096864 3.364356 4.552950 4.895160 2.664017 6.305715 2.413231 2.441060 4.088772 4.867437 0.000000 6.564683 2.768641 2.123955 2.165678 3.297839 1.098738 2.719673 4.109617 4.434925 2.661413 5.954641 2.393083 3.070167 3.999909 4.088902 1.768402 0.000000 7.425408 2.768754 2.124172 3.298205 2.164760 2.719955 1.098617 4.109557 5.082806 2.661913 6.457585 4.073335 4.005408 3.068140 2.438969 3.727397 2.566665 0.000000 8.219149 3.402956 2.108576 3.837113 2.146662 3.364829 1.096855 4.552413 5.834013 2.665455 7.068095 4.855900 4.095474 2.439887 2.467102 4.194942 3.727562 1.768317 0.000000 4.060213 2.122099 4.444747 2.689984 2.697188 4.108650 4.113260 1.097945 2.163739 5.903911 2.751148 3.106991 2.471796 2.478869 3.067095 4.746079 4.683007 4.687009 4.752105 0.000000 4.033267 2.099920 4.842815 3.362959 2.626640 4.567499 4.056252 1.097313 2.142211 6.201202 2.736963 3.717192 3.669459 2.959553 2.405655 5.454401 4.787657 4.269295 4.698147 1.767050 0.000000 2.618188 2.694206 5.347310 3.247539 4.043218 4.405217 5.021345 2.171595 1.097640 6.551874 2.153506 2.813799 3.902761 4.628303 4.213495 5.077591 4.272084 4.942566 5.989527 3.079178 2.505150 0.000000 2.571356 2.760777 5.056859 2.603887 4.144564 3.989399 5.130027 2.193643 1.094501 6.338610 2.104835 1.982739 2.865419 4.393010 4.669159 4.367389 4.208651 5.364682 6.095694 2.545987 3.077189 1.753862 0.000000 9.589137 4.869990 2.111863 4.578788 4.090234 3.369517 2.667337 6.227447 7.232358 1.095697 8.625832 5.425560 4.795604 4.293846 4.739692 3.655990 3.682764 3.009047 2.449865 6.396439 6.668085 7.340222 7.163704 0.000000 8.912104 4.461334 2.133230 4.126743 4.126650 2.708138 2.708150 5.920409 6.640690 1.095965 8.132982 4.719065 4.702801 4.698676 4.763572 3.069664 2.490234 2.490802 3.070954 6.352521 6.392790 6.517395 6.541151 1.776810 0.000000 9.148970 4.869921 2.111934 4.089967 4.579121 2.667406 3.369567 6.227386 6.934208 1.095675 8.374252 4.690030 4.297193 4.790230 5.462589 2.448407 3.008801 3.683305 3.657344 6.394309 6.904856 7.046093 6.613555 1.757581 1.776901 0.000000 2.050167 4.122431 6.989422 4.915398 5.066694 6.330187 6.448732 2.779795 2.169286 8.361364 1.094740 4.731606 5.121846 5.277935 4.945373 7.005340 6.465765 6.588898 7.189873 3.104641 2.542929 2.518300 3.033447 8.974111 8.508493 8.912448 0.000000 2.051453 4.138644 6.723840 4.474049 5.121183 6.000508 6.497532 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0.28430 -0.41927 0.13041 -0.09703 -1.01714 0.10037 0.03573 -1.29366 -1.12300 -0.89239 -0.00732 0.16367 -0.20986 0.09586 0.03171 0.00433 -0.03763 0.01297 0.00564 0.02062 0.13022 0.01267 0.00403 -0.07409 0.07046 -0.12933 0.48733 -0.12573 -0.26918 0.05622 -0.31162 0.01122 -0.01265 -0.10109 -0.02973 -0.03742 -0.00255 -0.00195 0.00674 -0.01187 -0.01356 -0.03069 0.02035 -0.00341 -0.01165 -0.03226 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13230 0.85952 0.94369 0.90112 0.98645 1.17480 1.30313 0.19877 0.43202 0.50073 1.15938 0.83084 0.83370 0.74693 0.90470 0.90782 1.21324 0.05010 0.02492 0.37381 1.15939 0.83089 0.83579 0.72478 0.90171 0.90695 1.21380 0.03928 0.03825 0.39870 1.17426 0.81415 0.73171 0.61859 0.90480 0.84460 0.91320 0.09397 0.09442 0.17424 1.17428 0.81414 0.73311 0.61168 0.84982 0.87026 0.93514 0.05314 0.13923 0.19690 1.17429 0.81414 0.73216 0.62384 0.84761 0.87089 0.93362 0.06060 0.14132 0.21436 1.17429 0.81414 0.73271 0.61816 0.90134 0.83637 0.91476 0.12012 0.09074 0.19136 1.17429 0.81418 0.73389 0.60574 0.81591 0.91498 0.92560 0.03044 0.14283 0.19749 1.17422 0.81418 0.72681 0.60028 0.85888 0.90266 0.93141 0.04958 0.14948 0.20072 1.17425 0.81428 0.73713 0.67019 0.82872 0.94202 0.93010 0.10967 0.22048 0.20477 1.17434 0.81422 0.74459 0.59587 0.84319 0.84029 0.93126 0.09369 0.12345 0.19067 0.52184 0.26546 0.51818 0.29015 0.51843 0.29042 0.51972 0.27068 0.51973 0.26933 0.51806 0.28905 0.51815 0.29000 0.51960 0.27054 0.52050 0.30418 0.52056 0.26547 0.51303 0.24985 0.51938 0.25225 0.51710 0.25702 0.51804 0.29103 0.51705 0.25665 0.52493 0.29002 0.52454 0.28933 0.50060 0.15645 -0.3936 -1.4862 -0.8827 1.7728 -59.3042 -67.5306 -72.6800 7.2984 7.7573 -0.9658 7.2007 -1.0257 -6.1750 7.2984 7.7573 -0.9658 -64.2369 -2.2843 1.1593 12.1237 -29.0955 -15.5850 -5.3374 0.1912 -0.3724 3.9438 -2540.6629 -439.7454 -153.5884 95.7506 103.0958 -3.4376 -11.1292 -9.1476 -0.0370 -628.5781 -584.7458 -102.6123 -21.8953 -11.7045 -3.2580 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 0 140.09839999999997 AuxInfo=1/0/N:10,9,8,6,7,4,5,11,3,2,1/E:(4,5)(6,7)/rA:29ONNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s3;s1s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.935860 0.000000 7.679323 2.906917 0.000000 5.346730 1.485118 2.483105 0.000000 6.205136 1.485413 2.477496 2.432308 0.000000 6.694836 2.484328 1.481812 1.537444 2.874342 0.000000 7.396054 2.485285 1.481597 2.879752 1.537034 2.431573 0.000000 3.804799 1.483444 4.305783 2.477789 2.454851 3.828515 3.813866 0.000000 2.412072 2.525523 5.302290 3.076687 3.836073 4.442513 4.996994 1.542847 0.000000 9.010364 4.301181 1.474530 3.812218 3.808144 2.457787 2.457600 5.741406 6.663535 0.000000 1.473782 3.868942 6.716736 4.518838 4.976395 5.941050 6.294463 2.545321 1.531034 8.115668 0.000000 4.708812 2.122970 3.427265 1.104035 3.390205 2.162507 3.867040 2.708535 2.700964 4.611840 4.153276 0.000000 5.683940 2.159554 2.767578 1.120572 2.736200 2.175237 3.315444 2.779578 3.527676 4.106765 4.782748 1.801483 0.000000 6.547645 2.163952 2.754362 2.737523 1.120167 3.304388 2.170948 2.767001 4.247803 4.093637 5.249105 3.753372 2.563507 0.000000 6.260484 2.116684 3.430424 3.387318 1.106595 3.867309 2.171621 2.656624 4.036703 4.619406 4.962327 4.219071 3.746603 1.802510 0.000000 7.214645 3.435751 2.114575 2.171133 3.864010 1.106481 3.385723 4.639338 5.105809 2.667950 6.583374 2.507542 2.464203 4.098809 4.906484 0.000000 6.667123 2.767191 2.160328 2.172514 3.312948 1.120561 2.740327 4.124374 4.515196 2.771962 6.042474 2.451700 3.095148 4.017846 4.113453 1.801979 0.000000 7.405078 2.764151 2.161124 3.312596 2.173272 2.739421 1.120653 4.105786 5.087089 2.774820 6.405280 4.105722 4.022930 3.093028 2.464507 3.751634 2.570829 0.000000 8.317090 3.437733 2.114885 3.871583 2.172421 3.386161 1.106558 4.619423 5.928089 2.667342 7.130329 4.908490 4.114159 2.462310 2.518656 4.211356 3.751657 1.802565 0.000000 4.131591 2.163298 4.556468 2.749945 2.798128 4.188518 4.222283 1.123500 2.189700 6.030702 2.830194 3.062271 2.577987 2.642184 3.121691 4.848551 4.730293 4.758206 4.900502 0.000000 4.090827 2.096077 4.825420 3.404475 2.580681 4.579777 4.004968 1.108959 2.171971 6.215283 2.718196 3.730675 3.737518 2.971606 2.296003 5.500707 4.775636 4.189419 4.660498 1.791601 0.000000 2.665711 2.700930 5.368246 3.340229 4.039439 4.445756 4.989443 2.172175 1.105127 6.612189 2.165834 2.891634 4.070554 4.697750 4.150005 5.175841 4.241433 4.834514 5.972993 3.099342 2.556334 0.000000 2.573943 2.876877 5.300314 2.859808 4.278426 4.244030 5.303622 2.198897 1.105615 6.623005 2.143948 2.188988 3.192674 4.574587 4.717798 4.687513 4.398976 5.477890 6.285163 2.516065 3.098985 1.782901 0.000000 9.763957 4.902389 2.119826 4.598779 4.093979 3.409742 2.697913 6.288348 7.372543 1.105114 8.761342 5.506753 4.760505 4.237035 4.780209 3.666051 3.786686 3.124708 2.430939 6.502221 6.639292 7.372248 7.417780 0.000000 9.150970 4.591140 2.177191 4.230759 4.228617 2.795765 2.795187 6.073716 6.861805 1.120358 8.342315 4.891219 4.765469 4.755079 4.902230 3.097968 2.642571 2.645338 3.095967 6.542506 6.483772 6.627827 6.875465 1.800092 0.000000 9.384266 4.901791 2.119761 4.097252 4.593161 2.697606 3.409493 6.294709 7.106486 1.105055 8.577747 4.771256 4.249609 4.745107 5.511619 2.431103 3.120447 3.788816 3.665975 6.486092 6.906940 7.111462 6.897943 1.787973 1.800087 0.000000 2.138108 4.140482 7.046423 5.082943 5.051549 6.424042 6.397076 2.822708 2.181133 8.429250 1.112503 4.865971 5.423465 5.402329 4.791277 7.192741 6.451666 6.418686 7.151705 3.249470 2.537059 2.497410 3.075406 8.997078 8.597390 9.010945 0.000000 2.137466 4.198874 6.931202 4.735822 5.161247 6.245104 6.573139 2.771949 2.181394 8.379118 1.112993 4.467598 4.737269 5.194663 5.204307 6.814861 6.531671 6.859379 7.330864 2.594883 3.003096 3.092420 2.523747 8.963928 8.742490 8.789649 1.803790 0.000000 0.990365 5.788983 8.581473 6.263728 6.979922 7.644403 8.239094 4.552493 3.286209 9.936788 2.030805 5.663880 6.533809 7.267878 6.951019 8.170395 7.638546 8.262163 9.117401 4.777001 4.700553 3.569647 3.498618 10.658067 10.094329 10.326844 2.405467 2.415846 0.000000 3.3419378 0.3932345 0.3648306 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= 143 143 143 143 144 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 4897 LenP2D= 16708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.78D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 144 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -499.417819912279 -499.481642236660 -0.063822324381 -499.643704186990 -0.162061950330 -499.648354325269 -0.004650138279 -499.651911945070 -0.003557619801 -499.651927356174 -0.000015411104 -499.651930664255 -0.000003308082 -499.651837221440 0.000093442815 -499.651837446543 -0.000000225103 -499.651837434109 0.000000012434 -499.651837489736 -0.000000055628 -499.651837489952 -0.000000000216 -499.651837489984 -0.000000000032 -499.651837490008 -0.000000000024 -499.651837490 14 4.978506947856e+02 -2.491759156541e+03 8.305800570981e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255334. IVT= 84600 IEndB= 84600 NGot= 4160749568 MDV= 4103082423 LenX= 4103082423 LenY= 4103060666 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54849807e-01 -5.84698052e-01 -3.47295270e-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 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008378236 0.027373113 0.014332628 -0.000227081 -0.000362110 0.006378305 0.004448282 0.000350139 -0.006732476 0.013434057 0.009129406 0.010617676 0.007685366 0.001287358 0.008980450 -0.004210164 -0.003712159 -0.011111275 -0.005412421 -0.005182855 -0.009246566 -0.006153159 0.006602828 0.012568311 -0.014229950 0.000067292 -0.003189124 0.004864503 -0.000247754 -0.009973696 0.011849779 -0.011399176 -0.000965557 -0.007684115 0.000868066 0.002353670 0.001199357 -0.000309906 -0.013621631 0.002633102 -0.002014381 -0.013482966 -0.003764949 -0.004685226 0.003707018 0.003284496 0.004632856 -0.003704931 -0.002787994 0.001923619 0.013545024 -0.002025214 -0.000017913 0.013917838 0.005631367 -0.003002699 -0.002658474 -0.001337872 -0.001769854 -0.015694092 0.000782972 -0.006655238 0.003041747 0.001016676 -0.002139763 0.005102970 0.002969536 0.004829366 -0.003683375 0.003400585 -0.005477941 -0.001003948 0.002404466 0.002387550 0.014862978 0.000181369 0.006029905 -0.002365223 0.002563115 -0.014313986 0.002146628 0.005194949 -0.005553906 -0.012691077 -0.017332823 0.001363370 -0.001430831 0.027373113 0.007740568 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -499.662303573439 -499.662318924152 -0.000015350713 -499.662319047186 -0.000000123034 -499.662319063285 -0.000000016099 -499.662319078637 -0.000000015352 -499.662319079159 -0.000000000522 -499.662319079166 -0.000000000006 -499.662319079 7 4.971293592664e+02 -2.471618380198e+03 8.210145882945e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255334. IVT= 84600 IEndB= 84600 NGot= 4160749568 MDV= 4103082423 LenX= 4103082423 LenY= 4103060666 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= 10731 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 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 -18.754125 -13.982258 -13.981979 -9.941280 -9.915812 -9.910851 -9.910711 -9.910205 -9.908817 -9.905196 -9.885347 -0.918647 -0.850930 -0.814208 -0.701525 -0.682065 -0.648966 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1.868154 1.717829 2.582884 2.396188 2.231536 2.534209 1.966537 1.966739 1.925082 2.200682 2.050053 2.495760 2.337598 2.515548 2.451142 2.455872 2.647693 2.984853 2.749868 3.115138 2.788073 2.779744 2.796885 2.925699 2.888071 2.887361 3.030317 2.837592 2.702399 2.520270 2.520750 2.601688 2.552711 2.624335 2.659128 2.661533 2.592171 2.670781 2.660663 2.731069 3.121760 2.762994 2.684845 2.976579 3.251890 3.728666 3.943135 4.526764 57.402288 57.402111 57.396127 57.410392 57.403051 57.380688 57.381213 57.389086 80.073365 80.072275 105.852097 4.971293592664D+02 PT892.600S 2017-06-12T10:34:39.000+02:00 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 O N N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.432517 -0.045446 -0.049531 -0.363937 -0.377690 -0.412820 -0.393996 -0.355338 -0.408227 -0.631619 -0.351583 0.212701 0.191674 0.191150 0.209595 0.210938 0.192893 0.191858 0.209857 0.175320 0.213970 0.237126 0.228367 0.225883 0.190931 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13238 0.85948 0.94636 0.91810 0.97277 1.13997 1.31689 0.21060 0.43694 0.51827 1.15943 0.83084 0.83322 0.75831 0.89271 0.90133 1.20872 0.05983 0.04210 0.38762 1.15941 0.83090 0.83484 0.73014 0.89414 0.90246 1.21171 0.04576 0.05008 0.40392 1.17432 0.81416 0.73128 0.63097 0.89730 0.83600 0.90270 0.08376 0.10210 0.17464 1.17434 0.81416 0.73236 0.62184 0.84752 0.85724 0.92557 0.05361 0.13431 0.19630 1.17434 0.81417 0.73158 0.63222 0.84586 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0.209157 0.182353 0.185026 0.202174 0.205239 0.186877 0.186314 0.203166 0.169276 0.196381 0.231340 0.222389 0.221324 0.186755 0.221914 0.186702 0.184318 0.341260 0.00000 -1.34952011e-01 -6.36993508e-01 -2.66917616e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3430 -1.6191 -0.6784 1.7887 -59.1232 -67.6141 -72.6781 8.0808 6.1418 -1.1251 7.3486 -1.1423 -6.2063 8.0808 6.1418 -1.1251 -67.8300 -3.0792 1.7497 11.4829 -33.4154 -7.1400 -4.0747 -0.4696 -0.2601 3.1423 -2624.5201 -436.1320 -164.0274 107.7843 53.6256 -15.8567 -12.4531 -7.5055 -1.2580 -648.5561 -614.4127 -104.4225 -19.7542 -11.2527 -5.4329 0 -499.6623191 8.308E-9 1.212E-5 5.4634949,-0.8492695,-4.6142254,6.007848,4.5662563,-0.8365115 C01 [X(C8H18N2O1)] -0.134952 -0.6369935 -0.2669176 @ -0.000006331 0.000009929 -0.000015406 -0.000007567 0.000012408 0.000021349 -0.000005452 0.000005792 -0.000020772 0.000011161 0.000026518 -0.000005247 0.000037299 -0.000026774 -0.000019975 -0.000022738 0.000021865 0.000011087 -0.000014336 -0.000034509 0.000019270 -0.000013908 0.000003174 0.000003181 0.000018599 -0.000005454 -0.000007172 0.000026964 0.000008247 0.000002144 0.000009803 -0.000017457 0.000006507 -0.000000968 -0.000006735 0.000002280 0.000000078 0.000004149 0.000011084 -0.000003003 0.000010531 0.000005122 -0.000008177 0.000005180 -0.000012922 0.000004656 -0.000000490 0.000012547 -0.000000633 -0.000007006 -0.000007564 0.000001115 0.000001720 -0.000016509 0.000004641 0.000011595 -0.000000772 0.000001243 -0.000004238 -0.000003897 0.000001193 -0.000000204 -0.000006051 -0.000016818 -0.000003069 0.000001410 -0.000000018 -0.000015125 0.000000833 -0.000007090 0.000004812 0.000002516 -0.000000740 -0.000001641 -0.000005905 -0.000008993 0.000000808 0.000008187 0.000004642 -0.000001805 -0.000011615 -0.000004167 0.000012663 0.000009578 -0.000000456 -0.000014882 0.000016715 140.09839999999997 AuxInfo=1/0/N:10,9,8,6,7,4,5,11,3,2,1/E:(4,5)(6,7)/rA:29ONNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s3;s1s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000079208 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:10,9,8,6,7,4,5,11,3,2,1/E:(4,5)(6,7)/rA:29ONNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s3;s1s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15905.inp" -scrdir="/scratch/" chk=000079208-Freq.chk nprocshared=8 mem=31GB #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 000079208 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 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000054 0.000017 0.034448 0.008862 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.168266e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 653.8120851095 146 336 146 44 44 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 29 29 29 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 0 140.09839999999997 AuxInfo=1/0/N:10,9,8,6,7,4,5,11,3,2,1/E:(4,5)(6,7)/rA:29ONNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s3;s1s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.935861 0.000000 7.679323 2.906916 0.000000 5.346730 1.485118 2.483105 0.000000 6.205136 1.485413 2.477496 2.432308 0.000000 6.694836 2.484328 1.481812 1.537444 2.874343 0.000000 7.396054 2.485286 1.481597 2.879752 1.537035 2.431573 0.000000 3.804800 1.483445 4.305782 2.477789 2.454850 3.828515 3.813866 0.000000 2.412072 2.525523 5.302290 3.076687 3.836073 4.442513 4.996994 1.542847 0.000000 9.010364 4.301181 1.474531 3.812218 3.808145 2.457787 2.457600 5.741406 6.663535 0.000000 1.473783 3.868941 6.716735 4.518838 4.976395 5.941050 6.294463 2.545321 1.531034 8.115667 0.000000 4.708812 2.122970 3.427265 1.104036 3.390206 2.162508 3.867041 2.708535 2.700963 4.611840 4.153275 0.000000 5.683940 2.159554 2.767578 1.120571 2.736200 2.175236 3.315444 2.779578 3.527676 4.106764 4.782747 1.801483 0.000000 6.547645 2.163952 2.754362 2.737522 1.120167 3.304388 2.170948 2.767001 4.247803 4.093637 5.249104 3.753372 2.563507 0.000000 6.260485 2.116684 3.430424 3.387318 1.106595 3.867309 2.171622 2.656624 4.036703 4.619406 4.962327 4.219072 3.746604 1.802510 0.000000 7.214645 3.435751 2.114575 2.171133 3.864010 1.106481 3.385723 4.639338 5.105809 2.667949 6.583374 2.507542 2.464202 4.098808 4.906484 0.000000 6.667124 2.767191 2.160327 2.172514 3.312948 1.120561 2.740327 4.124374 4.515197 2.771961 6.042474 2.451700 3.095148 4.017845 4.113453 1.801979 0.000000 7.405078 2.764150 2.161124 3.312596 2.173273 2.739421 1.120654 4.105786 5.087088 2.774820 6.405279 4.105723 4.022930 3.093028 2.464508 3.751634 2.570829 0.000000 8.317090 3.437732 2.114885 3.871583 2.172421 3.386161 1.106558 4.619423 5.928089 2.667343 7.130328 4.908491 4.114158 2.462310 2.518655 4.211356 3.751656 1.802566 0.000000 4.131592 2.163298 4.556468 2.749945 2.798128 4.188518 4.222283 1.123501 2.189700 6.030701 2.830194 3.062271 2.577987 2.642183 3.121691 4.848550 4.730293 4.758206 4.900502 0.000000 4.090828 2.096077 4.825419 3.404475 2.580680 4.579777 4.004969 1.108958 2.171971 6.215282 2.718196 3.730675 3.737517 2.971606 2.296003 5.500706 4.775635 4.189419 4.660497 1.791601 0.000000 2.665711 2.700930 5.368246 3.340230 4.039439 4.445756 4.989443 2.172174 1.105127 6.612189 2.165834 2.891634 4.070554 4.697750 4.150006 5.175841 4.241433 4.834514 5.972993 3.099342 2.556333 0.000000 2.573943 2.876877 5.300314 2.859809 4.278426 4.244030 5.303622 2.198897 1.105615 6.623005 2.143948 2.188988 3.192674 4.574587 4.717799 4.687513 4.398977 5.477890 6.285163 2.516065 3.098984 1.782901 0.000000 9.763957 4.902389 2.119826 4.598779 4.093979 3.409742 2.697912 6.288348 7.372543 1.105114 8.761342 5.506753 4.760505 4.237035 4.780208 3.666051 3.786685 3.124708 2.430940 6.502221 6.639291 7.372248 7.417780 0.000000 9.150970 4.591139 2.177191 4.230759 4.228617 2.795765 2.795187 6.073715 6.861804 1.120358 8.342314 4.891219 4.765468 4.755079 4.902230 3.097968 2.642571 2.645337 3.095968 6.542505 6.483771 6.627826 6.875465 1.800092 0.000000 9.384266 4.901791 2.119762 4.097253 4.593162 2.697607 3.409494 6.294709 7.106486 1.105055 8.577747 4.771256 4.249609 4.745108 5.511619 2.431103 3.120447 3.788817 3.665976 6.486092 6.906940 7.111463 6.897944 1.787973 1.800088 0.000000 2.138109 4.140483 7.046423 5.082943 5.051549 6.424043 6.397077 2.822708 2.181134 8.429250 1.112504 4.865971 5.423465 5.402328 4.791277 7.192741 6.451666 6.418686 7.151705 3.249470 2.537060 2.497410 3.075407 8.997078 8.597390 9.010945 0.000000 2.137467 4.198874 6.931202 4.735822 5.161247 6.245103 6.573139 2.771949 2.181394 8.379117 1.112993 4.467598 4.737269 5.194662 5.204307 6.814860 6.531671 6.859378 7.330863 2.594883 3.003095 3.092420 2.523747 8.963927 8.742490 8.789649 1.803790 0.000000 0.990365 5.788983 8.581473 6.263728 6.979922 7.644403 8.239094 4.552493 3.286209 9.936788 2.030806 5.663880 6.533809 7.267877 6.951020 8.170395 7.638546 8.262163 9.117401 4.777001 4.700553 3.569647 3.498618 10.658067 10.094329 10.326844 2.405467 2.415846 0.000000 C8H18N2O 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 0 140.09839999999997 AuxInfo=1/0/N:10,9,8,6,7,4,5,11,3,2,1/E:(4,5)(6,7)/rA:29ONNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s3;s1s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.3419369 0.3932345 0.3648306 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= 5253 NPrTT= 25936 LenC2= 4897 LenP2D= 16708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.78D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -499.443967792530 -499.499014207441 -0.055046414911 -499.653034539850 -0.154020332409 -499.658449609951 -0.005415070101 -499.662445287519 -0.003995677568 -499.662464245913 -0.000018958394 -499.662470574588 -0.000006328676 -499.662302184172 0.000168390417 -499.662302308011 -0.000000123839 -499.662302393667 -0.000000085656 -499.662302427494 -0.000000033827 -499.662302429617 -0.000000002123 -499.662302429678 -0.000000000061 -499.662302429702 -0.000000000024 -499.662302430 14 4.971294277294e+02 -2.471618424155e+03 8.210146088864e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255582. IVT= 84848 IEndB= 84848 NGot= 4160749568 MDV= 4103082175 LenX= 4103082175 LenY= 4103060418 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749128 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179180. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.99D-15 1.11D-09 XBig12= 9.48D+01 1.72D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.99D-15 1.11D-09 XBig12= 4.10D+00 3.60D-01. 87 vectors produced by pass 2 Test12= 4.99D-15 1.11D-09 XBig12= 8.06D-03 1.25D-02. 87 vectors produced by pass 3 Test12= 4.99D-15 1.11D-09 XBig12= 1.50D-06 1.28D-04. 35 vectors produced by pass 4 Test12= 4.99D-15 1.11D-09 XBig12= 7.90D-11 8.33D-07. 3 vectors produced by pass 5 Test12= 4.99D-15 1.11D-09 XBig12= 2.25D-15 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 386 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.080 -0.929 97.724 -1.906 0.044 82.528 166.911 1.364 159.290 0.204 0.093 143.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT738.500S 2017-06-12T10:36:43.000+02:00 -18.75412 -13.98226 -13.98198 -9.94128 -9.91581 -9.91085 -9.91071 -9.91020 -9.90882 -9.90520 -9.88535 -0.91865 -0.85093 -0.81421 -0.70152 -0.68207 -0.64896 -0.59619 -0.57205 -0.55300 -0.51846 -0.48234 -0.45377 -0.43459 -0.42572 -0.40705 -0.40407 -0.39722 -0.38171 -0.37966 -0.35304 -0.34457 -0.33462 -0.32871 -0.32150 -0.30404 -0.29913 -0.29072 -0.28318 -0.27720 -0.27133 -0.21338 -0.15923 -0.15696 0.03957 0.07452 0.08128 0.09358 0.10119 0.11392 0.11633 0.12161 0.13112 0.13884 0.14341 0.14558 0.15813 0.16253 0.16765 0.18051 0.18188 0.19087 0.19133 0.19582 0.19937 0.20662 0.20905 0.21689 0.21778 0.22712 0.24582 0.24823 0.25454 0.26439 0.28464 0.30006 0.30629 0.31508 0.33320 0.34188 0.35386 0.35680 0.36309 0.37084 0.37981 0.38819 0.39997 0.41808 0.42052 0.44431 0.46255 0.48885 0.49348 0.51695 0.53171 0.57231 0.61007 0.63185 0.66226 0.70762 0.75568 0.78451 0.80583 0.82600 0.85170 0.85861 0.90017 0.91444 0.91946 0.93253 0.94087 0.96078 0.98372 0.99580 1.00836 1.02073 1.04018 1.04450 1.07228 1.08828 1.10474 1.13993 1.15741 1.15924 1.16653 1.21350 1.22520 1.23409 1.24642 1.27970 1.37810 1.50939 1.53126 1.59874 1.66077 22.47726 22.52737 22.58156 22.58434 22.60965 22.63858 22.66522 22.68412 31.53501 31.55531 41.48665 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 O N N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.451752 -0.074130 -0.063346 -0.347245 -0.357209 -0.388523 -0.377808 -0.324785 -0.390780 -0.614729 -0.331612 0.209160 0.182351 0.185013 0.202168 0.205230 0.186864 0.186316 0.203179 0.169259 0.196371 0.231339 0.222390 0.221323 0.186755 0.221917 0.186704 0.184320 0.341258 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.110493 -0.074130 -0.063346 0.044266 0.029973 0.003571 0.011687 0.040846 0.062949 0.015266 0.039412 0.00000 -1.44871156e-01 6.41374523e-01 2.50759628e-01 1.32079953e+02 -9.28960894e-01 9.77243394e+01 -1.90626936e+00 4.35770439e-02 8.25283564e+01 0.0003 0.0006 0.0008 1.7854 13.9298 26.9969 45.9175 49.9140 79.4505 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.5094 49.6703 79.3095 110.9278 146.7913 218.3461 227.9168 244.6383 254.4502 280.3253 282.4428 326.8412 355.2807 394.1692 454.4672 470.5216 500.5676 614.5428 751.1985 778.0417 785.7269 848.8744 879.1763 922.3710 968.7700 1010.1778 1019.5430 1024.4577 1049.9772 1058.6252 1073.9895 1083.8236 1112.0040 1130.8231 1142.6825 1150.0398 1154.9316 1185.2307 1194.8669 1208.8108 1237.7638 1272.5078 1277.8405 1285.4787 1292.3443 1299.9232 1311.8866 1337.1832 1351.5818 1372.8320 1375.6106 1396.1687 1415.2453 1428.8194 1452.3282 1452.9550 1459.4488 1462.5309 1471.1200 1473.7628 1478.0274 1480.4643 1491.4758 2820.9544 2844.2349 2845.8338 2857.4700 2859.9969 2872.3157 2924.3623 2971.3642 2993.4005 3010.8345 3015.9629 3021.3530 3023.9197 3027.9782 3049.7737 3074.1295 3078.2553 3564.3528 2.1439 3.0103 3.7841 3.3612 2.5098 1.5594 1.6594 2.2040 3.3798 1.0970 2.3045 2.1091 2.5080 1.9717 4.1355 3.3834 2.8538 2.0609 4.1123 2.9035 1.1026 1.5259 1.2315 2.0265 6.6508 2.4234 2.5005 2.6780 1.6130 2.0220 1.8570 1.7998 1.6212 1.8450 2.4238 2.2738 2.8103 1.3137 1.0832 1.2992 1.9050 1.3621 1.2789 1.3921 1.2736 1.3404 1.3488 1.2942 1.3885 1.4855 1.3785 1.4625 1.4395 1.1720 1.0801 1.0780 1.0705 1.0832 1.0796 1.0982 1.0936 1.0537 1.0921 1.0707 1.0710 1.0621 1.0687 1.0674 1.0661 1.0544 1.1068 1.0855 1.0604 1.0725 1.0903 1.0881 1.0889 1.0880 1.1009 1.1039 1.0664 0.0025 0.0044 0.0140 0.0244 0.0319 0.0438 0.0508 0.0777 0.1289 0.0508 0.1083 0.1327 0.1865 0.1805 0.5032 0.4413 0.4213 0.4586 1.3672 1.0355 0.4011 0.6479 0.5608 1.0158 3.6776 1.4570 1.5314 1.6560 1.0477 1.3351 1.2620 1.2456 1.1811 1.3900 1.8646 1.7718 2.2086 1.0873 0.9111 1.1185 1.7195 1.2995 1.2304 1.3554 1.2532 1.3345 1.3677 1.3634 1.4945 1.6495 1.5369 1.6797 1.6987 1.4097 1.3423 1.3408 1.3434 1.3652 1.3767 1.4054 1.4075 1.3607 1.4314 5.0201 5.1047 5.0682 5.1410 5.1441 5.1820 5.3128 5.7573 5.7308 5.6635 5.7479 5.8641 5.8624 5.8823 5.9626 6.1299 6.1632 7.9825 8.0727 2.3286 1.7952 2.4282 1.9416 1.6872 3.1651 3.7562 1.3014 147.8180 1.0805 20.2663 3.1984 0.9523 7.0506 10.8927 7.9192 0.6068 1.5877 16.5424 4.9666 0.0125 0.6481 8.2226 91.2032 20.5195 6.3854 15.8817 7.9208 4.7748 0.7642 5.4377 22.2372 1.9796 14.9555 32.1675 41.3588 2.4564 1.1522 17.3506 24.0732 7.4797 11.2832 12.9620 19.0726 14.6774 5.5482 8.6887 12.5131 0.5512 8.7072 5.3986 8.5751 1.4991 1.5585 0.0292 31.1976 9.4685 3.5751 12.5317 1.7879 8.8313 7.5195 76.5749 97.1374 52.5971 7.6546 13.3679 380.4330 77.4151 58.5540 22.6730 24.7461 46.4524 21.0044 100.7818 37.4587 36.6266 35.4316 48.3535 2.2250 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.06 0.14 0.00 0.02 -0.03 -0.01 -0.02 0.01 -0.03 -0.02 -0.10 0.00 0.00 0.05 -0.02 0.01 -0.08 0.02 0.02 0.07 0.00 0.03 -0.04 0.01 -0.05 0.09 0.00 -0.01 0.03 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