Gaussian 09 GINC-KIMIK2121 CBGUSER 000032721 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31369.inp" -scrdir="/scratch/" chk=000032721.chk nprocshared=8 mem=21GB #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 000032721 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 3 11 4 12 5 11 13 6 12 14 7 15 16 8 17 18 9 19 20 10 21 22 10 23 24 25 26 27 28 29 30 1.4262 1.4334 1.4266 1.4334 1.4985 1.4921 1.0808 1.4976 1.4927 1.0809 1.5296 1.0971 1.0964 1.5288 1.0974 1.0965 1.5308 1.0974 1.0974 1.53 1.0971 1.0971 1.5303 1.0969 1.0972 1.0965 1.0966 1.0823 1.0822 1.0822 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 5 11 2 2 6 6 12 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 1 1 3 3 27 2 2 4 4 29 3 3 3 3 3 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 12 12 12 12 12 5 13 11 13 13 6 14 12 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 27 28 27 28 28 29 30 29 30 30 113.9839 118.4603 120.627 114.2165 119.2701 114.0263 118.4426 120.665 114.206 119.2403 111.6793 110.5723 108.6508 109.35 109.6398 106.823 111.7695 110.5057 108.4843 109.4259 109.7466 106.7768 113.4959 109.1173 109.3716 109.1487 109.1922 106.2611 111.4211 109.6178 109.514 109.7089 109.7892 106.6734 113.4044 109.0655 108.9199 109.3922 109.0813 106.7629 111.2133 109.7531 109.6234 109.5555 109.4127 107.1947 117.4473 117.5511 118.1845 119.0507 114.7851 117.4485 117.5512 118.1824 119.0335 114.7954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 11 11 11 13 13 13 5 5 13 13 2 2 2 12 12 12 14 14 14 6 6 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 7 15 16 7 15 16 7 15 16 27 28 27 28 8 17 18 8 17 18 8 17 18 29 30 29 30 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 150.0009 27.9921 -88.9407 83.3192 -38.6895 -155.6223 -69.4647 168.5266 51.5938 -152.3546 -5.0344 -0.9193 146.4009 149.9925 27.8712 -88.8698 83.3074 -38.8139 -155.5549 -69.4625 168.4162 51.6752 -152.3263 -5.0196 -0.8993 146.4074 179.2283 -58.8177 57.0321 -58.0623 63.8917 179.7416 58.7465 -179.2995 -63.4496 178.3646 56.735 -59.9751 -58.8967 179.4737 62.7636 57.9617 -63.6679 179.6219 176.9898 -60.8433 55.3269 55.0533 177.2201 -66.6096 -60.7146 61.4522 177.6225 178.4699 -60.1389 57.3453 -59.9534 61.4378 178.922 56.9695 178.3607 -64.1551 -179.053 59.4404 -57.805 58.9619 -62.5447 -179.7901 -57.4804 -178.987 63.7676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5119 LenP2D= 17003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.18D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00336 0.00365 0.00369 0.00377 0.00391 0.00790 0.02263 0.02342 0.03153 0.03193 0.03475 0.03483 0.03511 0.03525 0.03727 0.03750 0.04322 0.04806 0.04816 0.04830 0.04840 0.04957 0.04990 0.05006 0.08292 0.08356 0.08367 0.08384 0.08419 0.08423 0.11702 0.12187 0.12209 0.12221 0.12244 0.12267 0.12272 0.14034 0.15065 0.15626 0.15695 0.16000 0.16005 0.16067 0.19577 0.19768 0.21808 0.21898 0.21902 0.21922 0.22111 0.23116 0.26954 0.29350 0.29413 0.29483 0.29545 0.30452 0.30574 0.30891 0.32585 0.33560 0.33963 0.33980 0.33984 0.33997 0.34007 0.34014 0.34024 0.34043 0.34066 0.34073 0.34088 0.34642 0.35038 0.35261 0.35722 0.35725 0.35760 0.35846 0.35896 0.38870 0.40932 RFO step: Lambda=-1.41647704D-07. 1 2 3 0.00245248 0.00000391 0.00000000 0.00000243 0.00000024 0.00000024 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 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 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 2.86502 2.85291 2.86490 2.85296 2.86538 2.83274 2.07954 2.86515 2.83287 2.07959 2.92638 2.09237 2.09444 2.92639 2.09234 2.09452 2.91966 2.09621 2.09746 2.91966 2.09748 2.09607 2.91908 2.09753 2.09728 2.09749 2.09729 2.07354 2.07518 2.07356 2.07537 2.03375 1.96366 2.12959 2.02001 2.04782 2.03413 1.96375 2.12974 2.01976 2.04770 1.95871 1.90336 1.90288 1.92151 1.91341 1.86131 1.95852 1.90321 1.90305 1.92124 1.91366 1.86153 1.96692 1.90974 1.91147 1.91044 1.90594 1.85602 1.96723 1.91162 1.90925 1.90575 1.91067 1.85601 1.97387 1.90595 1.90787 1.90836 1.90952 1.85446 1.97354 1.90589 1.90794 1.90844 1.90976 1.85449 2.00647 2.00018 2.09460 2.07498 2.01937 2.00627 2.00013 2.09450 2.07552 2.01919 2.87042 0.73654 -1.28949 1.65205 -0.48183 -2.50786 -1.04446 3.10485 1.07882 -2.65558 0.01413 0.03425 2.70395 2.86716 0.73386 -1.29244 1.64853 -0.48476 -2.51106 -1.04741 3.10248 1.07618 -2.65539 0.01488 0.03383 2.70410 3.10825 -1.04512 0.98296 -1.05139 1.07841 3.10650 0.99101 3.12082 -1.13429 3.09652 0.97116 -1.05671 -1.06366 3.09417 1.06630 0.97900 -1.14635 3.10896 -3.13514 -1.00602 1.01603 1.01863 -3.13543 -1.11338 -1.00672 1.12241 -3.13873 -3.14102 -1.01206 1.01003 -1.01235 1.11661 3.13870 1.01301 -3.14122 -1.11913 3.13187 1.00434 -1.02019 1.00410 -1.12343 3.13522 -1.02023 3.13543 1.11089 -0.00004 0.00006 -0.00005 0.00008 0.00005 0.00000 0.00003 0.00006 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00003 -0.00005 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00002 -0.00004 0.00002 0.00001 0.00004 0.00000 -0.00003 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00043 -0.00059 -0.00053 -0.00080 -0.00096 -0.00089 -0.00033 -0.00048 -0.00042 0.00047 0.00061 -0.00010 0.00004 -0.00050 -0.00050 -0.00045 -0.00081 -0.00082 -0.00077 -0.00036 -0.00036 -0.00031 0.00050 0.00079 -0.00006 0.00023 -0.00044 -0.00040 -0.00030 -0.00053 -0.00049 -0.00038 -0.00031 -0.00028 -0.00017 0.00016 0.00021 0.00023 -0.00005 0.00000 0.00001 0.00018 0.00023 0.00024 -0.00050 -0.00056 -0.00054 -0.00063 -0.00069 -0.00067 -0.00067 -0.00072 -0.00071 -0.00073 -0.00072 -0.00083 -0.00074 -0.00074 -0.00084 -0.00089 -0.00088 -0.00099 -0.00066 -0.00069 -0.00058 -0.00061 -0.00065 -0.00053 -0.00058 -0.00062 -0.00050 -0.00020 0.00015 -0.00020 0.00020 -0.00004 0.00000 0.00000 -0.00005 -0.00002 -0.00003 -0.00002 -0.00007 -0.00001 -0.00008 -0.00005 0.00001 0.00008 -0.00003 -0.00003 0.00005 -0.00003 -0.00005 0.00007 -0.00005 -0.00006 -0.00004 -0.00006 -0.00004 -0.00002 -0.00003 -0.00003 0.00011 0.00006 0.00022 -0.00028 0.00000 0.00004 0.00018 0.00022 -0.00023 -0.00009 -0.00011 0.00015 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-0.00037 0.00036 -0.00038 0.00040 0.00031 -0.00013 0.00014 0.00033 -0.00014 0.00010 -0.00008 0.00000 0.00004 -0.00017 0.00002 0.00003 0.00011 0.00000 0.00003 0.00007 0.00005 0.00004 0.00006 0.00004 0.00002 0.00006 0.00004 0.00007 0.00007 0.00007 0.00006 0.00047 0.00010 0.00029 -0.00059 0.00006 0.00040 0.00018 0.00013 -0.00048 0.00004 -0.00018 -0.00002 -0.00009 0.00020 0.00005 0.00005 -0.00029 -0.00010 0.00003 0.00019 0.00013 0.00005 0.00007 0.00006 -0.00003 -0.00001 -0.00009 -0.00001 0.00017 -0.00003 0.00001 -0.00006 -0.00002 -0.00009 0.00003 -0.00004 0.00000 0.00001 0.00005 -0.00006 0.00014 -0.00003 0.00000 -0.00001 0.00001 -0.00013 -0.00004 -0.00004 0.00037 0.00038 -0.00044 0.00005 0.00002 0.00040 0.00014 -0.00036 -0.00034 -0.00046 -0.00045 -0.00095 -0.00107 -0.00106 -0.00034 -0.00045 -0.00045 0.00028 0.00089 -0.00050 0.00011 -0.00026 -0.00024 -0.00027 -0.00081 -0.00080 -0.00082 -0.00007 -0.00005 -0.00008 0.00036 0.00071 -0.00052 -0.00018 -0.00127 -0.00118 -0.00118 -0.00128 -0.00119 -0.00119 -0.00107 -0.00099 -0.00098 -0.00024 -0.00026 -0.00015 -0.00043 -0.00045 -0.00033 -0.00017 -0.00019 -0.00008 -0.00113 -0.00112 -0.00122 -0.00125 -0.00125 -0.00134 -0.00118 -0.00118 -0.00127 -0.00119 -0.00113 -0.00130 -0.00116 -0.00110 -0.00127 -0.00131 -0.00125 -0.00142 -0.00159 -0.00165 -0.00149 -0.00156 -0.00162 -0.00146 -0.00153 -0.00158 -0.00142 2.86465 2.85327 2.86452 2.85336 2.86569 2.83261 2.07968 2.86548 2.83273 2.07970 2.92630 2.09237 2.09448 2.92621 2.09237 2.09454 2.91976 2.09621 2.09749 2.91973 2.09753 2.09611 2.91914 2.09757 2.09730 2.09755 2.09733 2.07360 2.07525 2.07362 2.07543 2.03422 1.96376 2.12987 2.01942 2.04788 2.03453 1.96393 2.12987 2.01928 2.04774 1.95854 1.90334 1.90278 1.92170 1.91346 1.86136 1.95823 1.90311 1.90308 1.92143 1.91379 1.86158 1.96700 1.90980 1.91144 1.91044 1.90585 1.85601 1.96740 1.91158 1.90926 1.90569 1.91065 1.85592 1.97390 1.90591 1.90787 1.90836 1.90957 1.85440 1.97368 1.90586 1.90794 1.90843 1.90977 1.85436 2.00643 2.00014 2.09497 2.07536 2.01893 2.00632 2.00015 2.09491 2.07566 2.01883 2.87008 0.73608 -1.28994 1.65109 -0.48290 -2.50893 -1.04479 3.10440 1.07837 -2.65530 0.01501 0.03374 2.70405 2.86690 0.73362 -1.29271 1.64772 -0.48556 -2.51189 -1.04747 3.10243 1.07611 -2.65503 0.01559 0.03331 2.70392 3.10699 -1.04631 0.98178 -1.05267 1.07722 3.10531 0.98994 3.11983 -1.13527 3.09627 0.97090 -1.05685 -1.06408 3.09373 1.06597 0.97883 -1.14654 3.10889 -3.13627 -1.00714 1.01482 1.01738 -3.13667 -1.11472 -1.00790 1.12123 -3.14000 3.14097 -1.01319 1.00873 -1.01351 1.11551 3.13743 1.01170 3.14072 -1.12055 3.13028 1.00270 -1.02168 1.00253 -1.12505 3.13376 -1.02175 3.13385 1.10947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000019 0.008831 0.002454 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.528880e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 3 11 4 12 5 11 13 6 12 14 7 15 16 8 17 18 9 19 20 10 21 22 10 23 24 25 26 27 28 29 30 1.5161 1.5097 1.516 1.5097 1.5163 1.499 1.1004 1.5162 1.4991 1.1005 1.5486 1.1072 1.1083 1.5486 1.1072 1.1084 1.545 1.1093 1.1099 1.545 1.1099 1.1092 1.5447 1.11 1.1098 1.1099 1.1098 1.0973 1.0981 1.0973 1.0982 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 5 5 11 2 2 6 6 12 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 1 1 3 3 27 2 2 4 4 29 3 3 3 3 3 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 12 12 12 12 12 5 13 11 13 13 6 14 12 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 27 28 27 28 28 29 30 29 30 30 116.5253 112.5093 122.0163 115.738 117.3315 116.5473 112.5144 122.0251 115.7238 117.3245 112.2261 109.0546 109.0267 110.0943 109.6303 106.6453 112.2148 109.0457 109.037 110.0788 109.6447 106.6577 112.6965 109.4199 109.5193 109.4602 109.2024 106.3421 112.7137 109.5276 109.3921 109.1914 109.4734 106.3413 113.0945 109.2027 109.3128 109.3407 109.4075 106.2528 113.0753 109.1992 109.3171 109.3455 109.421 106.2543 114.9622 114.6016 120.0117 118.8879 115.7013 114.9508 114.599 120.0062 118.9186 115.6912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 11 11 11 13 13 13 5 5 13 13 2 2 2 12 12 12 14 14 14 6 6 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 7 15 16 7 15 16 7 15 16 27 28 27 28 8 17 18 8 17 18 8 17 18 29 30 29 30 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 164.4628 42.2007 -73.8823 94.6553 -27.6069 -143.6899 -59.8431 177.8948 61.8118 -152.1533 0.8094 1.9622 154.9249 164.276 42.0473 -74.0512 94.4539 -27.7748 -143.8734 -60.0121 177.7593 61.6607 -152.1428 0.8528 1.9382 154.9338 178.0898 -59.8812 56.3194 -60.2405 61.7885 177.9891 56.7807 178.8096 -64.9898 177.4174 55.6435 -60.5449 -60.943 177.2831 61.0947 56.0928 -65.6811 178.1304 -179.6305 -57.6405 58.2144 58.3633 -179.6467 -63.7918 -57.6808 64.3091 -179.8359 180.0329 -57.9866 57.8705 -58.0032 63.9773 179.8344 58.041 180.0215 -64.1213 179.443 57.5446 -58.4528 57.5305 -64.3679 179.6347 -58.4548 179.6467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.042909 0.000000 1.426199 9.962517 0.000000 9.956469 1.426560 8.864643 0.000000 2.452991 8.744539 1.498546 7.588846 0.000000 8.738910 2.453044 7.589947 1.497561 6.411153 0.000000 3.730115 7.471093 2.505780 6.375710 1.529625 5.085085 0.000000 7.463014 3.730347 6.375135 2.505629 5.083504 1.528811 3.906627 0.000000 4.961640 6.210476 3.882640 5.030842 2.559359 3.885907 1.530835 2.525259 0.000000 6.241104 4.935047 5.064012 3.861122 3.928005 2.527172 2.558570 1.529971 1.530284 0.000000 1.433373 10.505657 1.492123 9.538373 2.598139 8.224016 3.349334 7.107191 4.730086 5.760900 0.000000 10.509449 1.433373 9.548919 1.492679 8.234940 2.598258 7.121796 3.350349 5.746802 4.721225 10.085035 0.000000 2.161306 10.281630 1.080780 9.159353 2.177705 7.852528 2.879888 6.705639 4.286926 5.347982 2.229676 9.983072 0.000000 10.268730 2.161514 9.151548 1.080874 7.842348 2.176776 6.695754 2.879988 5.310227 4.267465 9.965773 2.229929 9.372397 0.000000 2.541566 8.759015 2.145886 7.643482 1.097147 6.559142 2.157684 5.182046 2.787891 4.199381 2.763468 8.099076 3.070484 7.962398 0.000000 2.937081 8.952613 2.120956 7.696912 1.096355 6.623435 2.160799 5.224256 2.797354 4.238227 3.459175 8.416196 2.456404 7.801839 1.761244 0.000000 8.763298 2.540034 7.655388 2.144349 6.571513 1.097362 5.198226 2.158103 4.166570 2.755313 8.098382 2.763192 7.982708 3.069185 6.654354 6.953551 0.000000 8.943538 2.934493 7.693256 2.118050 6.617273 1.096472 5.216789 2.161533 4.182789 2.752469 8.401510 3.457555 7.807493 2.453255 6.935916 6.781987 1.760983 0.000000 3.839449 7.476419 2.735970 6.536778 2.154920 5.174599 1.097445 4.179457 2.156385 2.760884 3.073498 7.173775 3.231918 7.014582 2.505217 3.062531 5.053423 5.355522 0.000000 4.120624 7.688245 2.725956 6.585298 2.158170 5.241811 1.097429 4.217829 2.156932 2.805313 3.718949 7.515882 2.668216 6.818585 3.062941 2.509899 5.427249 5.141329 1.755909 0.000000 7.668484 4.122815 6.572358 2.727748 5.224430 2.160381 4.200543 1.097130 2.765321 2.162562 7.490650 3.719176 6.817275 2.670907 5.395268 5.132726 3.065156 2.515745 4.717440 4.402171 0.000000 7.457478 3.852445 6.526766 2.751383 5.167252 2.159010 4.175860 1.097069 2.742795 2.163541 7.146742 3.090219 7.015031 3.250494 5.030962 5.359936 2.503886 3.066273 4.367828 4.729538 1.760095 0.000000 5.247028 6.460615 4.181192 5.150725 2.805448 4.180221 2.154947 2.752514 1.096947 2.158654 5.273144 5.972752 4.445281 5.206197 3.141642 2.596725 4.705437 4.384469 3.058673 2.486805 2.537663 3.063652 0.000000 4.986965 6.257480 4.159193 5.133641 2.760552 4.151189 2.153244 2.735967 1.097177 2.154837 4.816591 5.573330 4.786222 5.499142 2.537175 3.083202 4.330202 4.693869 2.518887 3.058043 3.078313 2.495050 1.761057 0.000000 6.512090 5.207005 5.205140 4.150267 4.239612 2.770225 2.800384 2.162654 2.160409 1.096497 6.006734 5.253704 5.267631 4.416189 4.752216 4.457992 3.105723 2.541743 3.088766 2.600245 2.503585 3.069554 2.503376 3.061798 0.000000 6.288681 4.972409 5.171378 4.150180 4.198042 2.746088 2.785559 2.161110 2.158692 1.096644 5.591352 4.815485 5.542289 4.779157 4.365707 4.749613 2.517956 3.060894 2.535904 3.137467 3.067931 2.520795 3.063311 2.504973 1.765186 0.000000 2.157785 11.176218 2.218846 10.257480 3.522370 8.883537 4.091210 7.868261 5.556185 6.446201 1.082294 10.855601 2.531796 10.701894 3.822096 4.325790 8.707386 8.973716 3.721401 4.245840 8.280838 7.987754 6.113434 5.748279 6.567863 6.208974 0.000000 2.158889 10.020131 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0.72611 -0.02443 0.86797 0.47674 -0.07667 -0.35111 0.39642 0.07282 0.10577 -0.19192 0.00435 0.24704 0.37279 0.02028 -0.12190 0.13324 -0.02638 0.17976 0.26220 -0.11215 0.74248 0.01421 1.04993 0.77950 0.08179 -0.61036 -0.51488 -0.60582 0.13327 -0.14696 -0.63598 -0.06585 0.11316 -0.13866 0.14816 -0.02138 -1.28448 2.07884 -0.10570 -0.86779 0.15396 -1.04781 0.64571 0.09263 0.26639 -0.83696 0.06732 -0.44088 0.18027 -0.09984 -0.08309 -0.05046 -0.04613 -0.02690 -0.03529 0.03750 -0.03767 -0.04596 -0.04485 0.01358 -0.01935 0.00352 0.00459 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S 1.13258 0.85905 0.97093 0.93732 1.18432 1.17933 1.00963 0.36595 0.37345 0.24299 1.13258 0.85905 0.97085 0.93744 1.18230 1.00376 1.18719 0.36476 0.25308 0.36495 1.17431 0.81405 0.76537 0.48667 0.82646 0.87863 0.90064 0.03965 0.10723 0.05321 1.17431 0.81404 0.76523 0.48752 0.82575 0.87866 0.90124 0.03873 0.04781 0.11556 1.17423 0.81416 0.72880 0.61182 0.86773 0.90132 0.92562 0.05170 0.15842 0.20787 1.17423 0.81416 0.72868 0.61167 0.86887 0.90293 0.92326 0.05132 0.16526 0.20293 1.17426 0.81422 0.72490 0.60267 0.86403 0.89537 0.91499 0.04999 0.15740 0.20736 1.17426 0.81422 0.72520 0.60212 0.86435 0.89662 0.91381 0.05072 0.16381 0.20003 1.17426 0.81420 0.72503 0.60427 0.86630 0.89493 0.91308 0.04049 0.16268 0.19161 1.17426 0.81420 0.72526 0.60420 0.86663 0.89524 0.91318 0.04284 0.15536 0.19998 1.17427 0.81427 0.76356 0.58204 0.90636 0.88997 0.84972 0.15820 0.16130 0.08265 1.17427 0.81427 0.76348 0.58201 0.90603 0.79923 0.94060 0.15786 0.07350 0.17095 0.52616 0.23317 0.52623 0.23332 0.51461 0.26990 0.51768 0.26623 0.51470 0.26823 0.51780 0.26511 0.51895 0.27201 0.51954 0.27704 0.51950 0.27475 0.51897 0.26840 0.51914 0.27788 0.51926 0.27810 0.51904 0.27596 0.51921 0.27500 0.52081 0.26548 0.52049 0.26789 0.52084 0.26548 0.52051 0.26819 -0.0008 -0.2859 -0.4729 0.5526 -109.1392 -73.2106 -70.7037 16.3808 -9.6295 2.2396 -24.7880 11.1406 13.6475 16.3808 -9.6295 2.2396 -1.0048 0.5291 1.7067 9.9931 -10.1824 -16.7917 -9.6923 0.8636 0.5849 5.2608 -8233.1223 -252.6508 -242.7002 535.7897 -314.1859 -10.2684 6.5049 2.0226 1.4717 -1095.5065 -1063.0808 -84.6929 27.9036 5.8886 -3.5896 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 0 152.1058 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.568791 0.000000 1.516102 10.261625 0.000000 10.260268 1.516038 8.990590 0.000000 2.578958 9.030629 1.516296 7.696008 0.000000 9.030540 2.579105 7.697076 1.516172 6.498114 0.000000 3.919920 7.718082 2.544334 6.464386 1.548576 5.153285 0.000000 7.716849 3.919405 6.464649 2.544063 5.152707 1.548577 3.959462 0.000000 5.142161 6.466888 3.923019 5.121231 2.575172 3.959027 1.545016 2.577600 0.000000 6.467134 5.143234 5.121881 3.922728 3.959031 2.575431 2.577885 1.545017 1.544711 0.000000 1.509697 11.050850 1.499022 9.855647 2.637478 8.534247 3.515334 7.357115 4.883804 5.996454 0.000000 11.050346 1.509723 9.856790 1.499090 8.534520 2.637541 7.359418 3.513398 5.995495 4.886636 10.576162 0.000000 2.187917 10.454201 1.100447 9.210960 2.226958 7.875509 2.875054 6.741992 4.308585 5.342158 2.229986 10.198819 0.000000 10.450780 2.187944 9.208888 1.100474 7.872272 2.226701 6.738898 2.875793 5.340982 4.305363 10.195705 2.229988 9.387070 0.000000 2.712806 9.152680 2.149729 7.818148 1.107234 6.707762 2.191401 5.303198 2.831581 4.270939 2.737793 8.487278 3.114557 8.040694 0.000000 2.945388 9.165709 2.150185 7.756115 1.108327 6.668297 2.186247 5.258936 2.797622 4.241590 3.464251 8.679438 2.578291 7.776256 1.776906 0.000000 9.156155 2.711989 7.822655 2.149496 6.711529 1.107221 5.308398 2.191193 4.272821 2.837248 8.490573 2.738386 8.046965 3.114252 6.854090 7.052142 0.000000 9.163741 2.947128 7.755044 2.150240 6.665638 1.108370 5.255809 2.186465 4.240235 2.792874 8.677602 3.465162 7.777394 2.577235 7.046061 6.790259 1.777074 0.000000 4.119784 7.785244 2.792093 6.660565 2.184227 5.278356 1.109266 4.255063 2.181623 2.811882 3.308737 7.423842 3.204742 7.100782 2.535173 3.100130 5.199172 5.434907 0.000000 4.255514 7.836227 2.766035 6.627291 2.186007 5.263567 1.109929 4.241612 2.178778 2.802738 3.902048 7.682496 2.647881 6.842438 3.104708 2.552052 5.487361 5.129708 1.776308 0.000000 7.836379 4.251425 6.630230 2.760682 5.263769 2.186122 4.242886 1.109940 2.804735 2.178644 7.682118 3.891987 6.850234 2.643192 5.480889 5.133615 3.104465 2.557103 4.784617 4.428421 0.000000 7.780907 4.120948 6.657463 2.796627 5.276369 2.183813 4.253376 1.109192 2.809168 2.181739 7.416029 3.309664 7.100514 3.214182 5.192296 5.438797 2.529907 3.099869 4.454124 4.781968 1.776247 0.000000 5.325708 6.669550 4.197715 5.228099 2.797300 4.246937 2.178810 2.803311 1.109967 2.180332 5.366751 6.219282 4.485256 5.215221 3.154683 2.561281 4.803524 4.442829 3.095489 2.534000 2.572389 3.127226 0.000000 5.227119 6.597726 4.222265 5.258560 2.803515 4.253124 2.180138 2.811560 1.109833 2.181096 4.959781 5.885433 4.840845 5.539029 2.605747 3.115371 4.459287 4.780477 2.535570 3.094618 3.136241 2.586575 1.775754 0.000000 6.670667 5.328035 5.230489 4.195724 4.245534 2.800301 2.803854 2.178748 2.180377 1.109945 6.225317 5.369434 5.218192 4.476005 4.800767 4.438707 3.167860 2.559296 3.131793 2.570524 2.531515 3.095498 2.538330 3.096572 0.000000 6.599391 5.228860 5.258204 4.223765 4.255299 2.801195 2.812122 2.180198 2.181276 1.109839 5.886879 4.968553 5.535566 4.839544 4.463546 4.783722 2.609419 3.103004 2.589817 3.132862 3.094571 2.538028 3.096676 2.535460 1.775759 0.000000 2.209383 11.715248 2.257537 10.583938 3.584455 9.201820 4.261618 8.127294 5.722577 6.692514 1.097268 11.329012 2.553468 10.962184 3.808723 4.382068 9.098319 9.266250 3.934365 4.453642 8.496510 8.254704 6.242413 5.889985 6.810144 6.498561 0.000000 2.205776 10.797841 2.245765 9.632478 2.851937 8.358348 3.629243 7.176407 4.807240 5.904246 1.098139 10.211189 3.163550 10.040810 2.548307 3.794190 8.231226 8.631847 3.240589 4.269605 7.593984 7.083596 5.414860 4.654510 6.312710 5.682011 1.858772 0.000000 11.713601 2.209280 10.584099 2.257548 9.201185 3.584417 8.128784 4.259731 6.691090 5.724718 11.328078 1.097279 10.964252 2.553339 9.094378 9.266865 3.809420 4.382479 8.262781 8.494844 4.441546 3.937996 6.801697 6.498940 6.242065 5.899806 12.133606 10.938981 0.000000 10.799602 2.205846 9.635934 2.246252 8.361120 2.852697 7.181970 3.627037 5.904198 4.813473 10.213386 1.098238 10.046156 3.163924 8.230201 8.636033 2.550057 3.796068 7.095330 7.599145 4.259586 3.236995 6.306842 5.678466 5.423692 4.668387 10.941980 9.762955 1.858763 0.000000 4.8311737 0.1790846 0.1786991 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= 149 149 150 150 150 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5044 LenP2D= 16761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.27D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 149 149 149 149 149 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.226514349714 -541.310370422371 -0.083856072657 -541.463588487594 -0.153218065223 -541.465733337904 -0.002144850310 -541.471626263599 -0.005892925695 -541.471713728750 -0.000087465151 -541.471716058991 -0.000002330241 -541.471845296041 -0.000129237050 -541.471845356030 -0.000000059989 -541.471845365825 -0.000000009795 -541.471845376663 -0.000000010838 -541.471845377301 -0.000000000638 -541.471845377312 -0.000000000010 -541.471845377332 -0.000000000020 -541.471845377 14 5.397760519195e+02 -2.591728795875e+03 8.457006409097e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017051. IVT= 93802 IEndB= 93802 NGot= 2818572288 MDV= 2743490106 LenX= 2743490106 LenY= 2743465329 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.01387706e-04 -1.12499416e-01 -1.86037073e-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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.053659659 0.038641909 -0.018939287 0.053708818 -0.035279945 0.024362246 0.033030389 -0.008006611 -0.001041744 -0.032080357 0.003429502 -0.007148914 0.009816026 -0.002866732 -0.001466660 -0.006568274 0.001525565 -0.003546850 0.002915376 -0.000691116 -0.000937482 -0.000624647 -0.006430602 0.002105587 -0.003855436 -0.003293515 0.001899096 -0.002630189 0.007334721 -0.004928876 0.015561069 -0.021223545 0.020504848 -0.015582024 0.027986962 -0.008808762 -0.008521781 -0.010331569 -0.006599399 0.008464450 -0.000845997 -0.012227860 -0.002587160 0.005264493 0.003278460 0.000616974 0.002552612 -0.007926592 0.002464811 0.000513833 0.005902502 -0.001041656 -0.007970562 -0.001684445 -0.000424147 -0.001249775 0.007546044 -0.000064573 -0.007769451 -0.002804864 -0.000497433 0.001174429 -0.007846676 -0.000091721 0.006781061 0.002566739 0.000767883 0.001678077 -0.007963326 0.000539804 0.007914178 0.002262529 0.000216539 -0.007713134 -0.002252471 0.000065596 -0.001709507 0.007876760 -0.009205956 -0.005896929 0.004159565 0.004781360 0.007969492 0.006691325 0.009216759 0.006474997 -0.003271676 -0.004730839 0.002037157 0.010240182 0.053708818 0.013319381 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -541.490990333335 -541.491043496126 -0.000053162790 -541.491036168197 0.000007327929 -541.491045067969 -0.000008899773 -541.491204759608 -0.000159691638 -541.491204810229 -0.000000050622 -541.491204819599 -0.000000009370 -541.491204828803 -0.000000009204 -541.491204829620 -0.000000000817 -541.491204829659 -0.000000000039 -541.491204829675 -0.000000000016 -541.491204830 11 5.387676585766e+02 -2.558933837429e+03 8.300047425862e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017051. IVT= 93802 IEndB= 93802 NGot= 2818572288 MDV= 2743490106 LenX= 2743490106 LenY= 2743465329 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.767072 -18.767064 -9.953926 -9.953912 -9.946284 -9.946274 -9.902513 -9.902504 -9.901638 -9.901630 -9.898027 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76707 -18.76706 -9.95393 -9.95391 -9.94628 -9.94627 -9.90251 -9.90250 -9.90164 -9.90163 -9.89803 -9.89794 -0.95451 -0.95450 -0.74143 -0.71774 -0.67568 -0.62429 -0.59986 -0.59245 -0.55685 -0.52619 -0.52386 -0.52075 -0.45124 -0.44795 -0.42991 -0.41563 -0.41300 -0.39731 -0.37995 -0.36773 -0.36063 -0.34860 -0.34181 -0.32317 -0.32303 -0.32054 -0.30663 -0.29624 -0.29275 -0.28505 -0.28243 -0.26385 -0.26203 -0.20917 -0.20767 0.02954 0.03199 0.04256 0.04723 0.07624 0.08839 0.09137 0.10109 0.10176 0.10287 0.11071 0.11853 0.13342 0.14187 0.14960 0.15531 0.16344 0.16567 0.17432 0.17677 0.18142 0.18420 0.19909 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S 1.13276 0.85893 0.97919 0.96249 1.08157 1.24044 0.97915 0.35751 0.43625 0.27305 1.13276 0.85893 0.97919 0.96247 1.08098 0.99024 1.22996 0.35719 0.29760 0.41200 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0.29038 0.51379 0.28545 0.51415 0.26886 0.51367 0.27311 0.51415 0.26889 0.51362 0.27315 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.301327 -0.301301 -0.023571 -0.023769 -0.420629 -0.420502 -0.387775 -0.388034 -0.376553 -0.376679 -0.372330 -0.372291 0.230203 0.230248 0.206194 0.215449 0.206384 0.215267 0.206262 0.197100 0.197066 0.206399 0.196094 0.200727 0.196220 0.200757 0.216985 0.213223 0.216959 0.213225 0.00000 -5.04199789e-04 1.46669942e-01 2.46961383e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0013 0.3728 0.6277 0.7301 -116.1792 -73.0897 -70.5670 17.4153 -10.4178 2.3460 -29.5672 13.5223 16.0449 17.4153 -10.4178 2.3460 -0.2961 5.2637 10.3910 2.3098 20.0378 33.4963 -2.3213 3.2993 3.5372 1.2341 -9207.1449 -237.9533 -222.7487 596.1147 -358.2303 -21.7158 9.8533 12.6589 3.3765 -1167.8362 -1128.0063 -79.5192 37.2331 2.9798 -7.1311 0 -541.4912048 4.015E-9 4.207E-5 -21.9824903,10.0534831,11.9290072,12.9478207,-7.7453887,1.7441999 C01[X(C10H18O2)] -0.0005042 0.1466699 0.2469614 @ 0.000007689 -0.000020257 -0.000080517 -0.000011588 -0.000083311 -0.000063452 -0.000141418 0.000127618 0.000062865 0.000143255 0.000000237 0.000117404 0.000086301 -0.000012411 -0.000013027 -0.000100914 -0.000010731 -0.000025340 -0.000045546 0.000004121 0.000001295 0.000053513 -0.000029015 0.000015911 0.000014360 -0.000005619 0.000008480 -0.000006921 0.000028603 -0.000013861 0.000085119 -0.000093208 0.000031938 -0.000067911 0.000080701 -0.000060844 0.000022007 -0.000021990 -0.000026422 -0.000026360 0.000000968 -0.000027428 -0.000010042 -0.000003141 0.000004419 -0.000003539 0.000004151 -0.000003678 0.000013179 -0.000002976 -0.000003745 0.000001616 -0.000005198 -0.000009654 0.000006072 -0.000004202 -0.000000346 -0.000000665 -0.000001601 -0.000005212 0.000000830 0.000005877 -0.000009680 -0.000001453 0.000007406 -0.000001817 0.000000350 0.000009484 -0.000001989 -0.000008251 0.000001841 0.000001793 -0.000003476 -0.000010578 -0.000001677 0.000005603 -0.000009734 0.000001403 -0.000012925 0.000008775 0.000032497 -0.000019405 0.000001101 0.000033204 0.000011746 0.000023157 0.000026291 0.000008775 0.000009934 0.000011190 152.1058 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000032721 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32222.inp" -scrdir="/scratch/" chk=000032721-Freq.chk nprocshared=8 mem=21GB #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 000032721 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000182 0.000056 0.076496 0.028603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.474315e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 648.6702388567 156 360 156 47 47 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 30 30 30 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 0 152.1058 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.568791 0.000000 1.516102 10.261625 0.000000 10.260268 1.516039 8.990590 0.000000 2.578959 9.030629 1.516296 7.696007 0.000000 9.030540 2.579105 7.697077 1.516172 6.498113 0.000000 3.919920 7.718083 2.544334 6.464386 1.548576 5.153286 0.000000 7.716849 3.919405 6.464649 2.544063 5.152706 1.548577 3.959462 0.000000 5.142161 6.466888 3.923019 5.121230 2.575171 3.959027 1.545016 2.577599 0.000000 6.467135 5.143234 5.121882 3.922727 3.959031 2.575431 2.577885 1.545016 1.544711 0.000000 1.509697 11.050851 1.499022 9.855647 2.637478 8.534247 3.515333 7.357114 4.883803 5.996454 0.000000 11.050346 1.509723 9.856790 1.499090 8.534519 2.637541 7.359418 3.513398 5.995495 4.886636 10.576162 0.000000 2.187918 10.454200 1.100448 9.210959 2.226958 7.875509 2.875053 6.741992 4.308584 5.342157 2.229986 10.198818 0.000000 10.450780 2.187944 9.208888 1.100474 7.872271 2.226701 6.738898 2.875792 5.340982 4.305362 10.195705 2.229987 9.387069 0.000000 2.712807 9.152680 2.149729 7.818147 1.107233 6.707762 2.191401 5.303198 2.831581 4.270939 2.737793 8.487277 3.114557 8.040693 0.000000 2.945388 9.165709 2.150184 7.756115 1.108327 6.668297 2.186247 5.258935 2.797622 4.241591 3.464251 8.679437 2.578291 7.776255 1.776906 0.000000 9.156155 2.711989 7.822655 2.149496 6.711529 1.107221 5.308399 2.191193 4.272822 2.837248 8.490573 2.738386 8.046964 3.114252 6.854090 7.052142 0.000000 9.163742 2.947128 7.755044 2.150240 6.665638 1.108370 5.255810 2.186465 4.240235 2.792875 8.677602 3.465162 7.777394 2.577234 7.046060 6.790259 1.777074 0.000000 4.119784 7.785243 2.792093 6.660564 2.184227 5.278355 1.109266 4.255062 2.181622 2.811882 3.308738 7.423841 3.204742 7.100781 2.535173 3.100130 5.199172 5.434907 0.000000 4.255514 7.836228 2.766035 6.627291 2.186007 5.263567 1.109929 4.241612 2.178778 2.802739 3.902048 7.682496 2.647880 6.842437 3.104708 2.552051 5.487361 5.129709 1.776308 0.000000 7.836380 4.251425 6.630230 2.760682 5.263768 2.186122 4.242887 1.109940 2.804735 2.178644 7.682118 3.891986 6.850234 2.643191 5.480889 5.133615 3.104466 2.557103 4.784616 4.428422 0.000000 7.780908 4.120948 6.657463 2.796627 5.276369 2.183812 4.253376 1.109193 2.809168 2.181739 7.416029 3.309664 7.100514 3.214181 5.192296 5.438798 2.529907 3.099868 4.454123 4.781968 1.776248 0.000000 5.325709 6.669549 4.197715 5.228098 2.797299 4.246937 2.178810 2.803310 1.109967 2.180331 5.366751 6.219281 4.485256 5.215220 3.154683 2.561281 4.803523 4.442829 3.095488 2.534000 2.572389 3.127226 0.000000 5.227120 6.597726 4.222266 5.258559 2.803515 4.253123 2.180138 2.811559 1.109833 2.181096 4.959781 5.885432 4.840845 5.539028 2.605747 3.115371 4.459287 4.780477 2.535570 3.094618 3.136241 2.586575 1.775754 0.000000 6.670668 5.328035 5.230490 4.195723 4.245534 2.800301 2.803855 2.178748 2.180377 1.109946 6.225318 5.369433 5.218192 4.476005 4.800768 4.438707 3.167860 2.559296 3.131793 2.570525 2.531515 3.095498 2.538329 3.096572 0.000000 6.599391 5.228861 5.258204 4.223765 4.255298 2.801196 2.812122 2.180198 2.181276 1.109839 5.886879 4.968553 5.535565 4.839544 4.463546 4.783721 2.609419 3.103004 2.589816 3.132861 3.094572 2.538028 3.096675 2.535460 1.775759 0.000000 2.209382 11.715248 2.257537 10.583937 3.584454 9.201820 4.261617 8.127293 5.722577 6.692514 1.097268 11.329012 2.553468 10.962183 3.808722 4.382067 9.098318 9.266250 3.934365 4.453641 8.496510 8.254704 6.242412 5.889985 6.810144 6.498560 0.000000 2.205776 10.797841 2.245765 9.632478 2.851938 8.358348 3.629243 7.176407 4.807240 5.904246 1.098138 10.211189 3.163550 10.040810 2.548308 3.794190 8.231226 8.631847 3.240589 4.269605 7.593985 7.083597 5.414860 4.654510 6.312711 5.682011 1.858772 0.000000 11.713601 2.209279 10.584098 2.257548 9.201184 3.584416 8.128784 4.259731 6.691090 5.724718 11.328077 1.097279 10.964252 2.553338 9.094377 9.266865 3.809420 4.382478 8.262780 8.494843 4.441546 3.937995 6.801696 6.498939 6.242065 5.899806 12.133606 10.938980 0.000000 10.799603 2.205846 9.635935 2.246252 8.361120 2.852697 7.181970 3.627038 5.904198 4.813473 10.213386 1.098238 10.046156 3.163924 8.230201 8.636034 2.550058 3.796068 7.095330 7.599145 4.259587 3.236995 6.306842 5.678466 5.423692 4.668387 10.941980 9.762955 1.858761 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.8311740 0.1790846 0.1786991 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= 5886 NPrTT= 29226 LenC2= 5044 LenP2D= 16761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.27D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 149 149 149 149 149 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.266619513576 -541.336265552605 -0.069646039029 -541.471188200023 -0.134922647418 -541.477526664709 -0.006338464686 -541.490834960827 -0.013308296118 -541.490979696047 -0.000144735220 -541.490982867667 -0.000003171621 -541.491257128813 -0.000274261145 -541.491257166390 -0.000000037577 -541.491257202773 -0.000000036383 -541.491257223320 -0.000000020547 -541.491257228459 -0.000000005139 -541.491257228458 0.000000000001 -541.491257228458 0.000000000000 -541.491257228 14 5.387675196739e+02 -2.558933726568e+03 8.300047108087e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017315. IVT= 94066 IEndB= 94066 NGot= 2818572288 MDV= 2743489842 LenX= 2743489842 LenY= 2743465065 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76932041. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 1.07D+02 3.34D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 3.68D+01 1.09D+00. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 1.19D-01 5.79D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 1.88D-05 4.40D-04. 39 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 6.86D-10 2.48D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 4.30D-14 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 402 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.862 3.195 94.487 -0.086 0.136 98.597 180.340 -7.113 163.791 0.196 0.275 173.208 (Enter /mnt/data/applications/G09/g09/l716.exe) PT734.400S 2017-04-30T19:15:47.000+02:00 -18.76707 -18.76707 -9.95392 -9.95391 -9.94628 -9.94627 -9.90251 -9.90251 -9.90164 -9.90163 -9.89803 -9.89795 -0.95451 -0.95450 -0.74143 -0.71775 -0.67568 -0.62429 -0.59986 -0.59245 -0.55685 -0.52619 -0.52386 -0.52075 -0.45124 -0.44795 -0.42991 -0.41563 -0.41300 -0.39732 -0.37995 -0.36773 -0.36063 -0.34860 -0.34181 -0.32317 -0.32303 -0.32054 -0.30663 -0.29624 -0.29275 -0.28505 -0.28243 -0.26385 -0.26203 -0.20917 -0.20767 0.02954 0.03199 0.04256 0.04723 0.07624 0.08839 0.09138 0.10109 0.10177 0.10287 0.11071 0.11853 0.13342 0.14187 0.14961 0.15531 0.16344 0.16568 0.17432 0.17677 0.18142 0.18419 0.19910 0.20260 0.20383 0.21370 0.22495 0.23217 0.24840 0.25458 0.27541 0.27975 0.29058 0.29222 0.29950 0.30234 0.31145 0.31542 0.31704 0.32740 0.33461 0.35053 0.35308 0.36553 0.37572 0.37938 0.40613 0.40957 0.42216 0.42840 0.43122 0.44108 0.46679 0.47017 0.48117 0.50516 0.50553 0.53542 0.53695 0.55272 0.63282 0.69562 0.71041 0.78201 0.79143 0.79827 0.82486 0.83097 0.85086 0.86833 0.88359 0.92541 0.93757 0.95955 0.97213 0.98029 1.00428 1.00852 1.01638 1.04743 1.07484 1.08288 1.12365 1.13726 1.14177 1.14849 1.15647 1.16723 1.18818 1.23400 1.28070 1.29432 1.34687 1.41240 1.51511 1.63856 1.64055 22.40228 22.44254 22.51215 22.55577 22.58255 22.60911 22.64028 22.66395 22.67260 22.67921 41.49437 41.49547 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.301325 -0.301307 -0.023547 -0.023749 -0.420678 -0.420621 -0.387829 -0.388026 -0.376575 -0.376708 -0.372344 -0.372269 0.230206 0.230246 0.206216 0.215463 0.206423 0.215291 0.206285 0.197114 0.197074 0.206406 0.196111 0.200739 0.196236 0.200772 0.216982 0.213232 0.216957 0.213224 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.301325 -0.301307 0.206659 0.206498 0.001002 0.001093 0.015571 0.015453 0.020274 0.020299 0.057871 0.057912 0.00000 -4.41729838e-04 6.94701136e-03 2.87162586e-01 1.41862316e+02 3.19451823e+00 9.44867724e+01 -8.57920725e-02 1.35530837e-01 9.85966872e+01 -4.7302 0.0004 0.0006 0.0008 7.5254 18.0962 26.2211 32.0238 45.9514 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1907 31.8556 45.5155 62.1225 93.9996 95.2595 126.4939 145.7455 149.3615 198.7304 217.0139 329.0858 347.1660 402.8494 411.8689 467.0928 487.7057 722.0363 732.4340 735.2172 740.6563 769.6880 785.9942 799.3956 853.1608 893.5374 916.7587 948.1223 986.8253 997.6305 1005.9748 1012.0675 1031.5720 1039.7120 1066.9621 1078.2982 1080.3358 1098.6608 1100.8594 1119.5915 1122.3733 1163.7467 1179.3254 1211.5229 1217.4234 1234.3103 1241.5758 1250.3524 1272.2319 1281.5146 1290.8846 1299.8603 1306.8225 1336.2667 1355.2220 1358.0285 1396.2121 1396.9297 1461.7337 1461.9198 1465.0950 1468.6242 1478.1813 1481.2723 1483.2425 1488.5066 2954.9906 2956.4045 2961.9368 2967.8590 2983.7421 2984.3958 2990.2806 3000.5245 3015.5388 3032.2091 3045.5597 3050.3555 3057.7213 3058.7047 3075.4718 3075.6904 3162.9266 3163.8171 4.1360 2.9139 4.4204 4.0646 2.5810 2.0649 3.9692 1.9138 2.2473 5.5233 3.8162 3.5118 3.0872 2.1537 3.1999 2.7666 3.6177 1.0778 2.1192 5.9258 1.8898 1.8121 3.4335 1.8529 1.1991 1.3790 1.6086 1.9147 1.7684 2.2902 1.5212 1.4202 1.6300 1.9821 2.5864 2.5666 2.3934 1.2948 1.3587 1.2928 1.3244 2.0806 1.7750 1.2857 1.4418 1.4943 1.4299 1.2838 1.2940 1.1407 1.0918 1.1005 1.3074 1.4150 1.5217 1.6725 1.9905 1.9858 1.0906 1.0970 1.0759 1.1195 1.1570 1.1836 1.1374 1.1016 1.0590 1.0589 1.0596 1.0591 1.0605 1.0606 1.0962 1.0993 1.1023 1.1030 1.1007 1.1004 1.0537 1.0536 1.0928 1.0929 1.1186 1.1186 0.0017 0.0017 0.0054 0.0092 0.0134 0.0110 0.0374 0.0240 0.0295 0.1285 0.1059 0.2241 0.2192 0.2059 0.3198 0.3556 0.5070 0.3311 0.6698 1.8873 0.6108 0.6325 1.2498 0.6976 0.5142 0.6487 0.7966 1.0141 1.0146 1.3430 0.9070 0.8571 1.0220 1.2624 1.7348 1.7583 1.6458 0.9208 0.9701 0.9547 0.9830 1.6602 1.4545 1.1119 1.2590 1.3414 1.2987 1.1826 1.2340 1.1037 1.0719 1.0956 1.3155 1.4887 1.6466 1.8174 2.2863 2.2832 1.3729 1.3814 1.3607 1.4226 1.4895 1.5301 1.4743 1.4381 5.4481 5.4531 5.4768 5.4962 5.5624 5.5654 5.7753 5.8313 5.9058 5.9751 6.0154 6.0328 5.8043 5.8078 6.0898 6.0912 6.5933 6.5972 0.5220 8.5887 3.3354 0.2757 0.4154 0.4109 2.0858 0.6640 0.2121 0.5881 10.7666 0.0865 3.0391 0.0686 16.7402 8.0906 0.2311 10.2010 2.0516 6.8371 8.1001 2.1130 80.1091 2.8707 2.5083 0.0679 7.6576 4.0305 3.1900 4.9289 0.0240 0.3640 3.5970 1.9066 0.8489 0.0474 0.2247 7.1899 0.6686 8.6641 6.0610 5.6758 1.7286 25.6165 2.4185 0.2208 0.9608 0.0139 0.5756 0.2137 0.2407 0.0829 0.5965 1.1885 0.9909 0.0429 25.4302 3.5267 1.8120 0.2675 0.0222 5.1691 1.4455 2.9725 3.9836 28.4892 0.0594 0.0569 0.5273 90.5357 21.0746 70.5294 2.3198 0.5799 0.2639 14.7670 2.5856 106.1576 44.0569 52.5263 31.9134 57.6124 38.6688 36.5481 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.01 -0.15 0.02 -0.02 -0.15 0.00 0.01 -0.07 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