Gaussian 09 GINC-KIMIK2021 CBGUSER 000239621 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:6,7,12,11,8,5,13,3,10,4,9,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:29OOCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s1s5;s9;s8s10;s10;s1s2;s3;s5;s6;s6;s6;s7;s7;s7;s8;s11;s12;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31967.inp" -scrdir="/scratch/" chk=000239621.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239621 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 12 13 13 9 13 13 29 4 6 7 14 5 8 9 15 16 17 18 19 20 21 11 22 10 11 12 23 24 25 26 27 28 1.3945 1.4329 1.4136 0.9824 1.5179 1.5337 1.5339 1.1215 1.4028 1.4016 1.395 1.0905 1.0963 1.0949 1.096 1.0959 1.0951 1.0959 1.3991 1.0877 1.4135 1.3988 1.491 1.0897 1.0992 1.1014 1.0975 1.1014 1.1049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 4 4 4 6 6 7 3 3 5 4 4 9 3 3 3 16 16 17 3 3 3 19 19 20 4 4 11 1 1 5 9 9 11 8 8 10 10 10 10 24 24 25 1 1 1 2 2 27 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 29 6 7 14 7 14 14 5 8 8 9 15 15 16 17 18 17 18 18 19 20 21 20 21 21 11 22 22 5 10 10 11 12 12 10 23 23 24 25 26 25 26 26 2 27 28 27 28 28 119.1589 111.1449 110.3911 110.4987 108.8515 111.4023 107.8112 107.7773 120.7748 119.8147 119.41 119.0448 120.4059 120.5364 111.8033 111.2037 111.1742 107.4132 107.2133 107.8212 111.1874 111.143 111.8072 107.7921 107.3439 107.3582 120.6523 120.1061 119.2413 123.1622 114.2224 122.5849 117.1406 121.4478 121.4095 121.1642 119.4758 119.3597 111.0166 111.6682 111.8254 106.9528 107.7299 107.4081 109.3084 113.3336 101.9063 105.1735 111.6384 115.5429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 9 9 9 29 29 29 6 6 7 7 14 14 4 4 4 7 7 7 14 14 14 4 4 4 6 6 6 14 14 14 3 3 8 8 3 3 5 5 4 4 15 15 4 4 22 22 1 1 5 5 9 9 12 12 9 9 9 11 11 11 1 1 1 1 1 2 2 2 3 3 3 3 3 3 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 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 9 9 13 13 13 13 13 13 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12 5 10 2 27 28 1 27 28 5 8 5 8 5 8 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 15 9 15 11 22 11 22 1 10 1 10 10 23 10 23 11 12 11 12 8 23 8 23 24 25 26 24 25 26 23.6819 -158.2825 -74.7201 42.2277 167.0385 -45.9031 -167.8995 66.0699 62.2977 -117.4262 -61.3853 118.8909 -179.5547 0.7214 -63.9783 175.961 55.8079 59.1804 -60.8803 178.9666 177.2384 57.1776 -62.9755 -55.2691 -175.3534 64.6949 -178.3664 61.5493 -58.4024 63.5553 -56.529 -176.4807 179.9279 -1.3653 -0.3472 178.3596 179.5636 -0.2522 -0.164 -179.9798 178.456 0.5821 -0.2491 -178.1229 0.4691 -179.7134 -179.7135 0.104 -178.3331 1.1404 -0.2847 179.1887 -0.244 179.9383 -179.7176 0.4646 -106.9739 12.285 132.6757 72.4771 -168.2641 -47.8733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 174 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= 6105 NPrTT= 30702 LenC2= 5777 LenP2D= 19566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.89D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00317 0.00327 0.00461 0.00612 0.01434 0.01513 0.01594 0.01845 0.01980 0.02058 0.02085 0.02088 0.02107 0.02162 0.02260 0.03831 0.04868 0.05474 0.05482 0.05535 0.05542 0.05677 0.07132 0.07325 0.08696 0.09857 0.12218 0.14801 0.15020 0.15970 0.15985 0.16000 0.16000 0.16000 0.16000 0.16004 0.16021 0.16065 0.16097 0.16286 0.16420 0.16839 0.18298 0.21765 0.22524 0.23641 0.23752 0.24778 0.25029 0.25519 0.28664 0.29076 0.30018 0.31023 0.31479 0.33195 0.33249 0.33569 0.33663 0.33893 0.33988 0.34109 0.34131 0.34142 0.34229 0.34251 0.34444 0.34853 0.34999 0.35093 0.40113 0.41034 0.41887 0.43428 0.45289 0.45384 0.46016 0.46945 0.49560 0.51013 RFO step: Lambda=-4.44738941D-07. 1 2 3 0.00151554 0.00000195 0.00000000 0.00000145 0.00000004 0.00000004 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 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 2.69076 2.75745 2.73459 1.87230 2.89465 2.93332 2.93339 2.09541 2.68250 2.67204 2.66649 2.06807 2.08964 2.09044 2.08802 2.08810 2.09040 2.09014 2.67434 2.07220 2.69049 2.66916 2.86297 2.07265 2.08987 2.08898 2.08539 2.08531 2.08849 2.06581 1.91565 1.94984 1.94838 1.87314 1.93179 1.87842 1.87847 2.10430 2.11133 2.06750 2.09737 2.09444 2.09052 1.93729 1.93041 1.93975 1.88161 1.88137 1.89138 1.94085 1.93079 1.93565 1.89126 1.88267 1.88058 2.10578 2.08669 2.09069 2.15193 2.00129 2.12995 2.04032 2.10842 2.13444 2.12532 2.08847 2.06937 1.94316 1.94113 1.93494 1.85496 1.89140 1.89551 1.98726 1.93784 1.80221 1.83204 1.95857 1.94975 0.25966 -2.88736 -1.29937 0.76371 2.85556 -1.04673 3.11360 0.99261 1.06270 -2.06743 -1.11092 2.04214 3.11786 -0.01227 -1.09677 3.09861 0.99691 1.08610 -1.00172 -3.10342 3.13443 1.04662 -1.05508 -0.98217 -3.08470 1.11279 3.11734 1.01480 -1.07089 1.06903 -1.03350 -3.11919 -3.13955 -0.04242 -0.00914 3.08799 3.12699 -0.00841 -0.00338 -3.13877 -3.12966 0.01775 0.05630 -3.07948 0.00798 -3.13974 -3.13982 -0.00436 3.13399 -0.00280 -0.01296 3.13344 0.00011 -3.13542 3.13682 0.00129 -1.07877 0.98645 3.09735 2.06790 -2.15007 -0.03917 0.00022 -0.00018 0.00015 -0.00005 -0.00004 0.00001 -0.00001 0.00002 -0.00005 0.00006 -0.00004 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00008 -0.00001 -0.00015 0.00008 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00008 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00005 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00005 0.00009 -0.00002 0.00006 -0.00004 -0.00003 0.00003 0.00000 -0.00004 0.00005 -0.00004 0.00002 0.00004 -0.00002 -0.00001 0.00002 0.00006 -0.00002 -0.00006 0.00001 -0.00004 -0.00003 -0.00002 -0.00005 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00030 -0.00003 0.00014 0.00007 -0.00003 0.00009 0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00006 0.00000 -0.00008 0.00005 0.00012 0.00001 -0.00006 -0.00001 -0.00002 -0.00002 0.00001 -0.00004 -0.00010 0.00000 0.00009 0.00000 -0.00003 -0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00002 -0.00004 -0.00004 -0.00002 0.00005 0.00002 0.00004 0.00000 -0.00005 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00004 0.00002 0.00002 -0.00003 0.00020 -0.00018 0.00002 0.00002 -0.00004 -0.00004 -0.00011 -0.00003 0.00017 0.00001 0.00001 0.00001 0.00015 -0.00003 -0.00012 0.00000 0.00001 -0.00027 -0.00026 0.00020 0.00015 0.00021 0.00128 0.00117 0.00124 0.00023 0.00030 0.00021 0.00028 0.00018 0.00025 0.00029 0.00028 0.00027 0.00037 0.00036 0.00036 0.00031 0.00030 0.00029 -0.00004 -0.00005 -0.00003 -0.00007 -0.00008 -0.00006 0.00000 -0.00001 0.00001 0.00006 -0.00017 0.00000 -0.00023 -0.00020 -0.00015 -0.00013 -0.00009 0.00017 0.00016 0.00040 0.00039 0.00012 0.00008 0.00008 0.00003 -0.00018 -0.00020 -0.00017 -0.00019 0.00003 0.00007 0.00005 0.00009 0.00334 0.00345 0.00338 0.00332 0.00343 0.00335 0.00054 -0.00051 0.00037 -0.00011 -0.00012 0.00004 -0.00003 0.00007 -0.00013 0.00017 -0.00009 -0.00001 -0.00007 -0.00009 -0.00005 -0.00005 -0.00007 -0.00006 -0.00019 -0.00004 -0.00039 0.00022 0.00004 -0.00005 -0.00011 -0.00008 -0.00002 -0.00002 0.00003 -0.00018 -0.00057 -0.00013 0.00011 0.00011 0.00000 -0.00011 0.00003 0.00009 -0.00011 0.00002 -0.00022 0.00027 -0.00003 0.00003 -0.00004 -0.00006 0.00006 0.00000 0.00003 -0.00002 0.00000 0.00004 0.00000 -0.00005 0.00003 0.00006 -0.00009 0.00004 -0.00028 -0.00008 0.00036 -0.00012 0.00037 -0.00025 -0.00009 0.00014 -0.00005 -0.00020 0.00032 -0.00035 0.00031 0.00010 -0.00017 -0.00011 0.00018 0.00057 -0.00034 -0.00043 0.00014 -0.00179 -0.00160 -0.00121 -0.00159 -0.00100 0.00029 0.00036 0.00065 0.00129 0.00106 0.00131 0.00108 0.00115 0.00092 0.00009 0.00003 0.00007 0.00013 0.00007 0.00011 0.00010 0.00004 0.00008 0.00000 0.00002 -0.00005 0.00010 0.00012 0.00005 0.00021 0.00023 0.00017 -0.00022 0.00024 0.00000 0.00046 0.00024 0.00001 0.00002 -0.00021 0.00016 -0.00004 -0.00031 -0.00052 0.00001 0.00020 0.00024 0.00043 -0.00011 0.00003 0.00008 0.00022 -0.00006 -0.00025 -0.00021 -0.00040 -0.00281 -0.00233 -0.00257 -0.00266 -0.00218 -0.00242 0.00084 -0.00055 0.00050 -0.00004 -0.00015 0.00013 0.00000 0.00007 -0.00015 0.00019 -0.00008 -0.00003 -0.00009 -0.00010 -0.00006 -0.00007 -0.00009 -0.00007 -0.00025 -0.00005 -0.00047 0.00027 0.00016 -0.00004 -0.00017 -0.00008 -0.00004 -0.00004 0.00003 -0.00022 -0.00067 -0.00014 0.00019 0.00011 -0.00004 -0.00014 0.00001 0.00010 -0.00010 0.00000 -0.00022 0.00023 0.00000 -0.00001 -0.00008 -0.00009 0.00011 0.00002 0.00006 -0.00002 -0.00005 0.00003 0.00003 -0.00004 0.00005 0.00006 -0.00012 0.00007 -0.00033 -0.00005 0.00038 -0.00015 0.00058 -0.00043 -0.00007 0.00015 -0.00009 -0.00024 0.00021 -0.00038 0.00048 0.00012 -0.00016 -0.00010 0.00032 0.00053 -0.00046 -0.00043 0.00015 -0.00206 -0.00186 -0.00101 -0.00144 -0.00079 0.00157 0.00154 0.00189 0.00152 0.00136 0.00152 0.00136 0.00133 0.00117 0.00038 0.00031 0.00034 0.00051 0.00043 0.00046 0.00041 0.00034 0.00037 -0.00004 -0.00003 -0.00008 0.00003 0.00004 -0.00001 0.00021 0.00023 0.00018 -0.00016 0.00008 -0.00001 0.00023 0.00004 -0.00014 -0.00011 -0.00029 0.00033 0.00011 0.00008 -0.00013 0.00013 0.00028 0.00032 0.00047 -0.00029 -0.00016 -0.00009 0.00003 -0.00003 -0.00018 -0.00016 -0.00030 0.00053 0.00112 0.00080 0.00066 0.00125 0.00093 2.69160 2.75690 2.73510 1.87225 2.89450 2.93345 2.93339 2.09548 2.68236 2.67223 2.66642 2.06804 2.08955 2.09034 2.08795 2.08803 2.09031 2.09006 2.67409 2.07216 2.69001 2.66943 2.86314 2.07261 2.08970 2.08890 2.08535 2.08527 2.08853 2.06558 1.91498 1.94970 1.94858 1.87325 1.93175 1.87827 1.87848 2.10440 2.11123 2.06750 2.09715 2.09467 2.09051 1.93728 1.93033 1.93967 1.88172 1.88138 1.89144 1.94084 1.93074 1.93567 1.89128 1.88264 1.88063 2.10584 2.08657 2.09076 2.15161 2.00124 2.13033 2.04017 2.10900 2.13401 2.12526 2.08863 2.06929 1.94292 1.94134 1.93456 1.85545 1.89152 1.89535 1.98717 1.93816 1.80275 1.83159 1.95815 1.94989 0.25760 -2.88922 -1.30039 0.76227 2.85477 -1.04516 3.11514 0.99450 1.06422 -2.06607 -1.10940 2.04350 3.11919 -0.01110 -1.09638 3.09892 0.99724 1.08660 -1.00128 -3.10296 3.13484 1.04696 -1.05471 -0.98220 -3.08473 1.11271 3.11736 1.01484 -1.07090 1.06925 -1.03327 -3.11902 -3.13971 -0.04235 -0.00915 3.08822 3.12703 -0.00855 -0.00349 -3.13907 -3.12933 0.01787 0.05638 -3.07961 0.00812 -3.13946 -3.13950 -0.00389 3.13370 -0.00296 -0.01305 3.13347 0.00008 -3.13560 3.13666 0.00099 -1.07823 0.98757 3.09815 2.06856 -2.14882 -0.03824 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000039 0.005686 0.001515 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.996125e-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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 12 13 13 9 13 13 29 4 6 7 14 5 8 9 15 16 17 18 19 20 21 11 22 10 11 12 23 24 25 26 27 28 1.4239 1.4592 1.4471 0.9908 1.5318 1.5522 1.5523 1.1088 1.4195 1.414 1.411 1.0944 1.1058 1.1062 1.1049 1.105 1.1062 1.1061 1.4152 1.0966 1.4237 1.4125 1.515 1.0968 1.1059 1.1054 1.1035 1.1035 1.1052 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 13 4 4 4 6 6 7 3 3 5 4 4 9 3 3 3 16 16 17 3 3 3 19 19 20 4 4 11 1 1 5 9 9 11 8 8 10 10 10 10 24 24 25 1 1 1 2 2 27 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 29 6 7 14 7 14 14 5 8 8 9 15 15 16 17 18 17 18 18 19 20 21 20 21 21 11 22 22 5 10 10 11 12 12 10 23 23 24 25 26 25 26 26 2 27 28 27 28 28 118.362 109.7584 111.7174 111.6341 107.323 110.6833 107.6253 107.6284 120.5674 120.9705 118.4589 120.1706 120.0027 119.7778 110.9987 110.6046 111.1396 107.8084 107.7943 108.368 111.2027 110.6261 110.9044 108.361 107.8692 107.7492 120.6525 119.5588 119.7878 123.2968 114.6654 122.0371 116.9016 120.8035 122.2943 121.7721 119.6608 118.5662 111.3351 111.2187 110.8639 106.2814 108.3693 108.6044 113.8618 111.0298 103.2592 104.9683 112.2181 111.7122 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 13 13 9 9 9 29 29 29 6 6 7 7 14 14 4 4 4 7 7 7 14 14 14 4 4 4 6 6 6 14 14 14 3 3 8 8 3 3 5 5 4 4 15 15 4 4 22 22 1 1 5 5 9 9 12 12 9 9 9 11 11 1 1 1 1 1 2 2 2 3 3 3 3 3 3 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 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 13 13 13 13 13 13 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 5 10 2 27 28 1 27 28 5 8 5 8 5 8 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 15 9 15 11 22 11 22 1 10 1 10 10 23 10 23 11 12 11 12 8 23 8 23 24 25 26 24 25 14.8774 -165.4336 -74.4486 43.7573 163.6113 -59.9732 178.3964 56.8724 60.8881 -118.4549 -63.6511 117.0058 178.64 -0.7031 -62.84 177.5372 57.1185 62.2287 -57.3941 -177.8128 179.5897 59.9669 -60.4518 -56.274 -176.7403 63.7582 178.6102 58.1439 -61.3576 61.2511 -59.2152 -178.7167 -179.8832 -2.4307 -0.5239 176.9286 179.1631 -0.4818 -0.1935 -179.8384 -179.3162 1.0171 3.2255 -176.4412 0.4574 -179.8938 -179.8984 -0.2497 179.5642 -0.1604 -0.7424 179.533 0.0064 -179.6461 179.7265 0.074 -61.8087 56.5192 177.4651 118.4818 -123.1902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:6,7,12,11,8,5,13,3,10,4,9,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:29OOCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s1s5;s9;s8s10;s10;s1s2;s3;s5;s6;s6;s6;s7;s7;s7;s8;s11;s12;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321843 0.000000 4.992478 5.061542 0.000000 3.713170 4.343811 1.517854 0.000000 2.453307 2.992824 2.539784 1.402766 0.000000 5.371280 4.940608 1.533734 2.505691 3.095361 0.000000 5.379140 5.187556 1.533853 2.507423 3.089701 2.534163 0.000000 4.160029 5.352580 2.526622 1.401590 2.421392 3.565632 3.578266 0.000000 1.394466 3.010225 3.811752 2.411191 1.394995 4.382999 4.379178 2.768296 0.000000 2.357966 4.359756 4.355222 2.837528 2.463320 5.100891 5.107927 2.437108 1.413525 0.000000 3.635300 5.353958 3.819317 2.433361 2.803765 4.734545 4.749905 1.399053 2.399723 1.398810 0.000000 2.763672 5.043002 5.846224 4.328517 3.827432 6.542357 6.554736 3.809023 2.533862 1.491045 2.520675 0.000000 1.432888 1.413606 5.281047 4.288773 2.899666 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13226 0.85941 0.93870 0.89090 1.13472 1.07360 1.25525 0.32829 0.21475 0.45140 1.13227 0.85957 0.94258 0.88086 1.26480 1.21740 0.99080 0.47886 0.45950 0.20657 1.17429 0.81407 0.72235 0.60470 0.87729 0.89283 0.86062 0.13935 0.12201 0.03166 1.17439 0.81389 0.75664 0.38745 0.90892 0.92464 0.75869 -0.23345 -0.31779 0.19776 1.17424 0.81391 0.74280 0.55650 0.91138 0.95448 0.80217 0.07436 0.24429 0.26869 1.17424 0.81430 0.72783 0.68221 0.92597 0.90328 0.88901 0.21984 0.20333 0.17017 1.17424 0.81430 0.72788 0.68193 0.92405 0.90797 0.88611 0.21864 0.21163 0.16356 1.17434 0.81402 0.74871 0.54667 0.93282 0.92222 0.78348 0.21678 0.12500 0.25995 1.17440 0.81377 0.76975 0.34307 0.81264 0.91112 0.83058 0.04937 -0.03989 0.21237 1.17433 0.81395 0.75379 0.38757 0.92112 0.90137 0.78902 -0.10615 -0.13970 0.21591 1.17436 0.81400 0.75165 0.53207 0.92405 0.93873 0.76666 -0.00623 0.19339 0.24615 1.17414 0.81431 0.72252 0.71742 0.89761 0.92989 0.92565 0.18037 0.23118 0.22830 1.17451 0.81417 0.77286 0.56349 0.99092 0.68485 0.85829 0.22188 0.07102 0.10764 0.51348 0.28117 0.51193 0.19116 0.51510 0.26573 0.51562 0.26992 0.51453 0.25642 0.51457 0.25608 0.51555 0.26947 0.51544 0.26826 0.52094 0.24055 0.51999 0.24582 0.51040 0.25894 0.50751 0.23462 0.51220 0.26458 0.51625 0.25994 0.51824 0.26011 0.48460 0.15649 0.4793 0.0806 0.1124 0.4989 -71.7476 -78.4812 -78.1193 -2.3899 0.1401 -0.3163 4.3685 -2.3652 -2.0033 -2.3899 0.1401 -0.3163 34.7312 48.3161 -11.7038 14.4122 -5.9911 -1.8469 20.5625 -6.3537 -0.2249 -2.8473 -2033.2377 -1363.8436 -296.4879 -151.0168 56.3203 -86.4006 -19.5504 70.1184 -17.0980 -537.7852 -394.7175 -255.7635 -8.3170 29.4993 -53.4053 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 0 164.11649999999997 AuxInfo=1/0/N:6,7,12,11,8,5,13,3,10,4,9,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:29OOCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s1s5;s9;s8s10;s10;s1s2;s3;s5;s6;s6;s6;s7;s7;s7;s8;s11;s12;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.435496 0.000000 5.058636 5.179797 0.000000 3.780095 4.482739 1.531783 0.000000 2.494894 3.129852 2.563783 1.419519 0.000000 5.457300 5.002605 1.552248 2.552543 3.139482 0.000000 5.477032 5.389639 1.552285 2.551315 3.161737 2.553657 0.000000 4.224608 5.491132 2.564146 1.413981 2.434610 3.639492 3.627572 0.000000 1.423891 3.136224 3.860064 2.453450 1.411046 4.451045 4.467399 2.802599 0.000000 2.397194 4.482853 4.411609 2.879868 2.479817 5.183822 5.195093 2.470396 1.423746 0.000000 3.685183 5.481767 3.866937 2.458159 2.812102 4.816018 4.815892 1.415201 2.416996 1.412459 0.000000 2.793808 5.154780 5.926506 4.394783 3.863728 6.649070 6.662445 3.869446 2.555684 1.515020 2.564545 0.000000 1.459180 1.447084 5.291839 4.322758 2.911074 5.527910 5.399818 5.123782 2.476018 3.726834 4.879628 4.226353 0.000000 5.902105 6.233255 1.108841 2.141816 3.446386 2.163638 2.163711 2.594184 4.595173 4.858476 4.007317 6.349236 6.285458 0.000000 2.747417 2.458499 2.771124 2.183186 1.094374 2.984543 3.061329 3.430588 2.173140 3.462709 3.905464 4.727858 2.593919 3.826687 0.000000 4.952676 4.095852 2.205088 2.841900 2.896552 1.105787 2.830461 4.119225 4.188614 5.172357 5.106279 6.569706 4.797024 3.095520 2.391589 0.000000 6.503525 5.866686 2.200395 3.511884 4.170122 1.106211 2.785629 4.533510 5.519334 6.249371 5.799063 7.729355 6.462721 2.505924 3.917600 1.787368 0.000000 5.587746 5.290011 2.206226 2.798706 3.434811 1.104930 3.522381 3.583736 4.548488 5.098661 4.659655 6.496476 5.858469 2.516481 3.475664 1.786173 1.793015 0.000000 5.608580 5.894484 2.207092 2.791666 3.459894 3.523095 1.104975 3.560102 4.565286 5.109588 4.654049 6.510623 5.636657 2.522793 3.577959 3.848882 3.802097 4.381490 0.000000 6.524111 6.209258 2.200686 3.510874 4.190182 2.791932 1.106191 4.520581 5.534832 6.258412 5.796230 7.740539 6.359388 2.501375 3.982938 3.171632 2.566396 3.802942 1.792957 0.000000 4.983691 4.580703 2.204124 2.846488 2.928469 2.822054 1.106052 4.115558 4.215491 5.193914 5.115329 6.594257 4.649537 3.094921 2.494254 2.649051 3.150402 3.844982 1.787274 1.786892 0.000000 5.320717 6.513764 2.766664 2.175220 3.431059 3.877887 3.853802 1.096562 3.899113 3.455869 2.178791 4.742322 6.198928 2.330754 4.342035 4.594595 4.588968 3.758197 3.716763 4.562884 4.579438 0.000000 4.557644 6.501247 4.740525 3.447172 3.908884 5.713559 5.708614 2.177615 3.412939 2.163231 1.096798 2.764627 5.840887 4.682795 5.002183 6.101736 6.648132 5.461595 5.448763 6.639759 6.106310 2.502731 0.000000 2.803462 4.969710 6.405647 4.902661 4.225514 6.897574 7.240903 4.509062 2.893128 2.176576 3.286246 1.105913 4.215491 6.892185 4.965798 6.721189 8.000597 6.640001 7.230428 8.300165 7.096046 5.406182 3.518433 0.000000 2.728902 5.157448 6.405775 4.899175 4.203178 7.208941 6.913799 4.523907 2.856367 2.174759 3.310907 1.105442 4.000462 6.907911 4.951630 7.038180 8.273117 7.197183 6.671323 8.016400 6.734660 5.430565 3.560857 1.769329 0.000000 3.884429 6.228005 6.413487 4.906355 4.647812 7.224630 7.218530 4.080738 3.468846 2.168863 2.668003 1.103540 5.314088 6.665143 5.605350 7.286675 8.278294 6.997244 6.978554 8.271112 7.291132 4.759562 2.406326 1.791661 1.793928 0.000000 2.121925 2.033874 4.882050 4.070425 2.761832 5.289810 4.704967 4.983148 2.678703 3.959030 4.931235 4.658622 1.103497 5.888605 2.338767 4.597651 6.140395 5.808018 4.855082 5.648910 3.888207 6.004178 5.927982 4.881158 4.360945 5.685463 0.000000 2.022469 2.127198 6.383052 5.368420 3.968759 6.627547 6.435693 6.063901 3.319778 4.374365 5.649652 4.528442 1.105182 7.364129 3.696994 5.871464 7.555165 6.936679 6.605927 7.393114 5.652282 7.150934 6.524039 4.416059 4.101189 5.616272 1.827971 0.000000 2.651932 0.990777 5.789944 5.013020 3.694231 5.482691 6.184922 5.897235 3.487035 4.687387 5.754285 5.174947 2.011232 6.797927 3.177638 4.593389 6.376429 5.591624 6.720829 6.999313 5.444720 6.924424 6.710296 4.780134 5.253262 6.239907 2.875043 2.390225 0.000000 0.9276188 0.5967768 0.4031850 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= 160 160 160 161 161 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 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= 6105 NPrTT= 30702 LenC2= 5750 LenP2D= 19428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.37D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 161 161 161 161 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -578.144103252131 -578.228782768136 -0.084679516006 -578.419122517487 -0.190339749351 -578.431025981769 -0.011903464282 -578.440476177913 -0.009450196144 -578.441404226707 -0.000928048793 -578.441419474003 -0.000015247296 -578.441424435059 -0.000004961056 -578.441593053917 -0.000168618859 -578.441593165139 -0.000000111222 -578.441593289740 -0.000000124600 -578.441593379778 -0.000000090038 -578.441593386527 -0.000000006749 -578.441593386677 -0.000000000151 -578.441593386699 -0.000000000022 -578.441593386686 0.000000000013 -578.441593387 16 5.761502251506e+02 -2.965138219756e+03 1.002308415663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.88569667e-01 3.17205693e-02 4.42308095e-02 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 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015735077 0.008582785 -0.004869084 -0.013895076 -0.026821038 0.007081428 -0.004796904 0.005136507 0.000332787 -0.011899171 0.002712518 -0.000506138 -0.004549305 -0.006386619 -0.001489939 -0.002316866 -0.001984014 0.004503530 -0.003289900 -0.001226911 -0.003869037 -0.003526951 0.004439261 0.000999619 0.001541870 0.008375819 0.001268536 -0.002401431 -0.001535354 -0.000085447 -0.001126270 0.005538178 0.000201450 0.014559875 0.001150148 -0.002174684 0.009361650 0.002075547 0.003467370 0.006766138 -0.004059311 -0.000499959 0.000802567 -0.001955111 0.000376122 0.004453056 -0.004273200 -0.001497152 -0.006997032 -0.003176244 0.000128778 0.000897590 0.003552347 0.004910319 0.000389285 0.003901495 -0.004774438 -0.006887017 -0.003111515 0.000480001 0.004620229 -0.004633034 0.000404984 -0.005754366 0.001859954 0.000563754 0.001226996 0.004945109 -0.000182692 0.001696225 0.002829930 0.004193774 -0.000620509 -0.000387996 0.000399933 -0.001254543 0.004967621 -0.002048734 0.002751306 0.001412856 -0.003729291 -0.000484254 -0.002816588 -0.007934365 0.004997731 0.000886860 0.004348572 0.026821038 0.005571445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -578.450459969467 -578.450518908306 -0.000058938840 -578.450649265037 -0.000130356731 -578.450647696575 0.000001568462 -578.450650031490 -0.000002334915 -578.450650015080 0.000000016410 -578.450650046919 -0.000000031839 -578.450650047325 -0.000000000406 -578.450650047333 -0.000000000008 -578.450650047335 -0.000000000002 -578.450650047 10 5.755040245540e+02 -2.940579475877e+03 9.904575265091e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790578 -18.779525 -10.003826 -9.954480 -9.906311 -9.903302 -9.902581 -9.896109 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0.736524 0.754212 0.769600 0.789259 0.839819 0.846559 0.885317 0.899968 0.905938 0.955243 0.961638 0.976826 0.985468 1.016553 1.051343 1.074250 1.077769 1.083811 1.097039 1.106747 1.122222 1.123735 1.133838 1.135128 1.173651 1.188591 1.216639 1.224871 1.240562 1.337342 1.352359 1.390667 1.485944 1.590497 1.824840 22.323542 22.453819 22.548692 22.577148 22.618815 22.630126 22.645903 22.689587 22.699988 22.735833 22.811271 41.450945 41.571933 29.115869 29.118481 15.961103 15.955566 15.955154 15.955364 15.958722 15.954963 15.952710 15.954740 15.956196 15.957179 15.957162 2.436395 2.708823 1.520274 1.445735 1.483664 1.698372 1.739206 1.350616 1.528757 1.513727 1.574706 1.376656 1.542903 1.374081 1.426129 1.271962 1.317103 1.249595 1.104737 1.071176 1.151257 1.021084 1.906485 1.270673 0.999436 1.445815 1.388723 1.373973 1.280479 1.579523 1.321853 1.485610 1.907893 2.312695 1.263522 1.555164 1.429347 1.565581 1.482893 2.092390 1.176143 1.671435 1.646918 1.334278 1.263858 1.153143 1.175005 1.323939 1.479460 1.051944 1.130216 1.512426 1.263513 1.243662 1.301978 0.905631 1.104040 1.218504 1.089546 1.674292 1.313283 1.555792 0.973352 1.306931 1.430440 1.152736 1.460606 1.501079 1.586877 1.405226 1.495105 1.832293 1.811116 1.381452 1.086247 1.405817 1.519972 1.853772 1.989626 1.809217 1.999299 2.111430 2.256507 2.098525 2.214162 2.063933 2.451808 1.936866 1.597604 2.181020 1.694880 1.572411 2.104404 1.840526 2.379259 2.559052 2.879961 2.709470 2.058631 2.117078 2.575539 2.514024 2.382112 2.396455 2.499964 2.804108 2.857141 3.018207 3.105744 2.885346 3.113537 2.969336 3.080080 2.872791 2.791618 2.798627 2.685730 2.699100 2.598485 2.599720 2.755585 2.692011 2.882487 2.743171 2.712918 2.685139 2.844008 2.815820 2.678857 2.535490 2.971669 2.777485 2.878347 2.990428 4.836108 5.327452 57.409104 57.389946 57.412853 57.408826 57.403567 57.397273 57.397035 57.385899 57.387483 57.401005 57.385327 105.852707 105.843132 5.755040245540D+02 PT1982.900S Sun Feb 4 14:44:34 2018 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 O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.279266 -0.433221 -0.239180 0.628850 -0.542825 -0.710192 -0.710307 -0.523980 0.122804 0.288822 -0.334838 -0.821393 -0.259640 0.205352 0.296911 0.219164 0.214456 0.229044 0.229352 0.214987 0.216304 0.238510 0.234197 0.230650 0.257867 0.223214 0.223803 0.221647 0.358909 0.00000 -9.90330 -9.90258 -9.89611 -9.89292 -9.89057 -9.88304 -9.87824 -9.87711 -0.98387 -0.93031 -0.77328 -0.72422 -0.67758 -0.67094 -0.62828 -0.60728 -0.60557 -0.54691 -0.53306 -0.50979 -0.47849 -0.44848 -0.42949 -0.41930 -0.40789 -0.38670 -0.37721 -0.37005 -0.36499 -0.35678 -0.34296 -0.33493 -0.33205 -0.32223 -0.31700 -0.30443 -0.29501 -0.28820 -0.27733 -0.27253 -0.26565 -0.24661 -0.20773 -0.18931 -0.02714 -0.01962 0.03686 0.06138 0.09603 0.10390 0.10795 0.11170 0.11636 0.11924 0.12387 0.13070 0.14187 0.14942 0.15922 0.16342 0.16628 0.17575 0.17795 0.18772 0.19238 0.19688 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-0.02325 0.07981 -0.06549 0.06012 -0.08578 -0.00018 0.06860 0.12924 0.00860 -0.06913 0.02296 0.07679 -0.08271 -0.11867 -0.20856 0.28330 -0.47039 0.09413 0.55100 -1.06001 1.14787 -0.45093 0.51615 -0.21525 -0.14301 0.42570 0.21311 -0.50059 0.53104 0.14753 -0.06840 0.28525 -0.12367 0.10788 -0.34726 -0.01470 -0.08428 0.07316 0.10552 0.24444 0.05255 0.03203 -0.06354 0.01506 0.04639 -0.08790 0.04107 -0.13730 0.09935 0.32558 0.00720 -0.04082 -0.00492 -0.00821 -0.00795 -0.00088 -0.00362 -0.00558 -0.00628 0.00485 0.00651 -0.04185 0.02102 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13234 0.85934 0.94396 0.90313 1.12006 1.03200 1.27747 0.33721 0.19451 0.47491 1.13236 0.85949 0.94803 0.89595 1.21284 1.21194 1.01639 0.44819 0.46602 0.24337 1.17432 0.81408 0.72188 0.61480 0.87412 0.89005 0.85317 0.13992 0.12014 0.03946 1.17443 0.81392 0.75605 0.40932 0.90023 0.91678 0.75532 -0.22519 -0.30442 0.20150 1.17428 0.81393 0.74246 0.57226 0.90242 0.94675 0.79868 0.07063 0.23113 0.27694 1.17428 0.81432 0.72634 0.69218 0.91932 0.89604 0.88252 0.21534 0.20252 0.17215 1.17428 0.81432 0.72665 0.69040 0.91653 0.90112 0.87924 0.21640 0.21138 0.16477 1.17437 0.81405 0.74843 0.55759 0.92482 0.91493 0.78026 0.21102 0.11049 0.26425 1.17446 0.81380 0.76870 0.37553 0.80216 0.90165 0.82454 0.04694 -0.07838 0.21227 1.17437 0.81398 0.75340 0.40268 0.91218 0.89325 0.78471 -0.09261 -0.16946 0.21191 1.17440 0.81404 0.75237 0.53772 0.91263 0.93260 0.76400 0.04432 0.19509 0.25711 1.17419 0.81431 0.72387 0.72022 0.88734 0.91416 0.92835 0.16740 0.21944 0.23834 1.17455 0.81419 0.76866 0.58159 0.99814 0.68446 0.83265 0.23532 0.07786 0.11037 0.51806 0.27501 0.51223 0.20686 0.51125 0.27129 0.51107 0.27981 0.51091 0.26326 0.51099 0.26315 0.51110 0.27840 0.51145 0.27583 0.51660 0.25109 0.51683 0.25426 0.50730 0.25778 0.50721 0.25782 0.51172 0.27504 0.51600 0.25816 0.51641 0.25627 0.48392 0.15800 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 O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.274917 -0.434584 -0.241948 0.602081 -0.529483 -0.695009 -0.695094 -0.500217 0.158316 0.315606 -0.384269 -0.787628 -0.277779 0.206927 0.280903 0.217467 0.209116 0.225835 0.225860 0.210494 0.212724 0.232302 0.228913 0.234921 0.234979 0.213243 0.225836 0.227319 0.358085 0.00000 2.95618923e-01 -1.07473375e-01 -2.86790215e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7514 -0.2732 -0.0073 0.7995 -69.9202 -77.2002 -78.9918 -3.9385 0.7512 0.0639 5.4505 -1.8295 -3.6210 -3.9385 0.7512 0.0639 39.7527 41.3643 -12.1075 20.0605 -13.0878 1.2991 21.6843 -8.2044 -2.4061 -4.3208 -2077.1498 -1393.2880 -297.0627 -169.8708 53.3387 -105.8562 5.9214 55.1531 -2.3465 -534.3278 -397.8390 -271.9462 -11.6390 27.5644 -59.2690 0 -578.45065 7.169E-9 8.673E-5 4.0523129,-1.3601566,-2.6921563,-2.9281535,0.558525,0.0474882 C01 [X(C11H16O2)] 0.2956189 -0.1074734 -0.0028679 @ 0.000184240 -0.000275519 -0.000054044 -0.000031336 -0.000137517 0.000144876 0.000038095 0.000032010 -0.000046130 0.000038011 -0.000100845 0.000017538 -0.000013526 -0.000042560 -0.000003527 -0.000000884 -0.000033302 0.000030131 -0.000012954 -0.000020146 0.000002426 0.000072108 0.000094622 0.000012818 -0.000330432 0.000294656 0.000032231 0.000128598 -0.000218622 0.000030328 -0.000152848 0.000052581 -0.000005108 0.000066751 -0.000015671 0.000011738 0.000079023 0.000369159 -0.000090504 -0.000023095 0.000007495 0.000010146 0.000020028 0.000006352 -0.000020495 -0.000011830 0.000016995 0.000001716 0.000025118 0.000012231 -0.000005123 0.000001711 -0.000009080 -0.000015109 -0.000000317 -0.000009221 0.000016621 0.000019519 0.000013152 0.000000449 -0.000012378 0.000018649 -0.000003934 0.000007345 -0.000015068 -0.000002911 0.000011336 -0.000018645 0.000021565 -0.000047834 -0.000002383 -0.000019084 0.000000622 0.000041290 0.000000741 -0.000025272 -0.000009770 -0.000023570 -0.000018562 -0.000018970 0.000018891 -0.000001235 -0.000056722 0.000007332 -0.000010003 0.000024846 -0.000070009 164.11649999999997 AuxInfo=1/0/N:6,7,12,11,8,5,13,3,10,4,9,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:29OOCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s1s5;s9;s8s10;s10;s1s2;s3;s5;s6;s6;s6;s7;s7;s7;s8;s11;s12;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000239621 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:6,7,12,11,8,5,13,3,10,4,9,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:29OOCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s1s5;s9;s8s10;s10;s1s2;s3;s5;s6;s6;s6;s7;s7;s7;s8;s11;s12;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32674.inp" -scrdir="/scratch/" chk=000239621-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000239621 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000424 0.000105 0.092774 0.032020 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.898677e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 796.1672566950 162 376 162 49 49 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 0 164.11649999999997 AuxInfo=1/0/N:6,7,12,11,8,5,13,3,10,4,9,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:29OOCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s1s5;s9;s8s10;s10;s1s2;s3;s5;s6;s6;s6;s7;s7;s7;s8;s11;s12;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.435497 0.000000 5.058636 5.179797 0.000000 3.780094 4.482739 1.531784 0.000000 2.494894 3.129852 2.563783 1.419519 0.000000 5.457301 5.002606 1.552249 2.552544 3.139483 0.000000 5.477033 5.389640 1.552284 2.551315 3.161737 2.553657 0.000000 4.224608 5.491132 2.564147 1.413982 2.434611 3.639493 3.627572 0.000000 1.423891 3.136224 3.860063 2.453449 1.411046 4.451045 4.467399 2.802598 0.000000 2.397193 4.482853 4.411609 2.879867 2.479817 5.183822 5.195093 2.470396 1.423745 0.000000 3.685183 5.481767 3.866937 2.458159 2.812102 4.816018 4.815892 1.415201 2.416995 1.412459 0.000000 2.793807 5.154780 5.926506 4.394783 3.863728 6.649071 6.662445 3.869446 2.555684 1.515020 2.564545 0.000000 1.459181 1.447085 5.291839 4.322758 2.911074 5.527911 5.399819 5.123783 2.476018 3.726834 4.879628 4.226353 0.000000 5.902105 6.233256 1.108841 2.141817 3.446387 2.163638 2.163711 2.594184 4.595173 4.858476 4.007317 6.349236 6.285459 0.000000 2.747418 2.458499 2.771125 2.183186 1.094374 2.984544 3.061330 3.430589 2.173140 3.462709 3.905464 4.727858 2.593919 3.826688 0.000000 4.952676 4.095852 2.205088 2.841901 2.896552 1.105788 2.830461 4.119225 4.188614 5.172357 5.106280 6.569706 4.797024 3.095521 2.391589 0.000000 6.503525 5.866686 2.200395 3.511884 4.170122 1.106210 2.785628 4.533510 5.519334 6.249370 5.799063 7.729355 6.462721 2.505924 3.917600 1.787367 0.000000 5.587746 5.290011 2.206227 2.798706 3.434811 1.104930 3.522381 3.583737 4.548488 5.098661 4.659655 6.496476 5.858470 2.516482 3.475664 1.786173 1.793014 0.000000 5.608580 5.894484 2.207092 2.791666 3.459893 3.523095 1.104975 3.560103 4.565285 5.109588 4.654049 6.510623 5.636657 2.522793 3.577959 3.848882 3.802097 4.381491 0.000000 6.524111 6.209258 2.200686 3.510874 4.190182 2.791933 1.106191 4.520582 5.534832 6.258412 5.796230 7.740540 6.359388 2.501376 3.982938 3.171633 2.566396 3.802942 1.792957 0.000000 4.983691 4.580703 2.204124 2.846488 2.928469 2.822054 1.106053 4.115558 4.215491 5.193913 5.115329 6.594257 4.649537 3.094921 2.494254 2.649050 3.150402 3.844982 1.787274 1.786892 0.000000 5.320717 6.513765 2.766664 2.175221 3.431060 3.877888 3.853802 1.096562 3.899113 3.455869 2.178791 4.742322 6.198928 2.330754 4.342036 4.594596 4.588969 3.758197 3.716763 4.562885 4.579438 0.000000 4.557644 6.501248 4.740525 3.447173 3.908885 5.713560 5.708614 2.177615 3.412940 2.163231 1.096799 2.764627 5.840888 4.682795 5.002184 6.101737 6.648132 5.461595 5.448763 6.639759 6.106310 2.502730 0.000000 2.803461 4.969710 6.405646 4.902660 4.225514 6.897574 7.240903 4.509062 2.893128 2.176576 3.286246 1.105912 4.215491 6.892185 4.965798 6.721189 8.000596 6.640001 7.230427 8.300165 7.096046 5.406182 3.518434 0.000000 2.728902 5.157449 6.405775 4.899174 4.203178 7.208941 6.913799 4.523907 2.856367 2.174759 3.310906 1.105441 4.000463 6.907911 4.951631 7.038180 8.273117 7.197183 6.671322 8.016400 6.734661 5.430565 3.560856 1.769329 0.000000 3.884429 6.228005 6.413487 4.906355 4.647812 7.224630 7.218530 4.080738 3.468846 2.168864 2.668003 1.103540 5.314088 6.665144 5.605350 7.286675 8.278293 6.997244 6.978554 8.271112 7.291132 4.759562 2.406327 1.791661 1.793927 0.000000 2.121925 2.033875 4.882050 4.070425 2.761831 5.289811 4.704968 4.983148 2.678703 3.959029 4.931235 4.658621 1.103497 5.888606 2.338767 4.597652 6.140395 5.808019 4.855082 5.648910 3.888207 6.004178 5.927982 4.881157 4.360944 5.685463 0.000000 2.022469 2.127198 6.383051 5.368419 3.968759 6.627547 6.435693 6.063901 3.319778 4.374364 5.649651 4.528441 1.105182 7.364130 3.696993 5.871463 7.555164 6.936678 6.605926 7.393114 5.652282 7.150933 6.524039 4.416058 4.101190 5.616272 1.827970 0.000000 2.651932 0.990776 5.789944 5.013019 3.694231 5.482692 6.184922 5.897235 3.487036 4.687387 5.754284 5.174947 2.011233 6.797927 3.177637 4.593390 6.376429 5.591625 6.720829 6.999313 5.444719 6.924424 6.710296 4.780133 5.253262 6.239906 2.875042 2.390225 0.000000 C11H16O2 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 0 164.11649999999997 AuxInfo=1/0/N:6,7,12,11,8,5,13,3,10,4,9,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:29OOCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s1s5;s9;s8s10;s10;s1s2;s3;s5;s6;s6;s6;s7;s7;s7;s8;s11;s12;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9276187 0.5967768 0.4031850 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= 6105 NPrTT= 30702 LenC2= 5750 LenP2D= 19428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.37D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 161 161 161 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -578.170818079509 -578.245250016953 -0.074431937443 -578.424643538542 -0.179393521590 -578.437741492249 -0.013097953707 -578.449460357898 -0.011718865649 -578.450621506536 -0.001161148637 -578.450642156150 -0.000020649615 -578.450647701614 -0.000005545464 -578.450643730447 0.000003971168 -578.450643738382 -0.000000007936 -578.450643938237 -0.000000199854 -578.450644006643 -0.000000068407 -578.450644013067 -0.000000006424 -578.450644013269 -0.000000000201 -578.450644013306 -0.000000000037 -578.450644013314 -0.000000000009 -578.450644013 16 5.755039374908e+02 -2.940579140541e+03 9.904573023415e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340004. 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= 13203 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= 6.15D-15 1.11D-09 XBig12= 2.49D+02 9.60D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.15D-15 1.11D-09 XBig12= 8.89D+01 1.58D+00. 87 vectors produced by pass 2 Test12= 6.15D-15 1.11D-09 XBig12= 3.10D-01 5.39D-02. 87 vectors produced by pass 3 Test12= 6.15D-15 1.11D-09 XBig12= 9.03D-05 9.33D-04. 46 vectors produced by pass 4 Test12= 6.15D-15 1.11D-09 XBig12= 6.04D-09 8.01D-06. 3 vectors produced by pass 5 Test12= 6.15D-15 1.11D-09 XBig12= 2.78D-13 7.04D-08. 2 vectors produced by pass 6 Test12= 6.15D-15 1.11D-09 XBig12= 2.87D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 399 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.819 -2.434 138.525 0.067 1.659 84.860 267.878 3.326 253.093 0.478 5.050 129.342 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1325.400S Sun Feb 4 14:50:24 2018 -18.79059 -18.77953 -10.00383 -9.95449 -9.90632 -9.90331 -9.90258 -9.89611 -9.89292 -9.89058 -9.88305 -9.87824 -9.87711 -0.98388 -0.93032 -0.77328 -0.72421 -0.67758 -0.67094 -0.62829 -0.60728 -0.60557 -0.54691 -0.53307 -0.50980 -0.47849 -0.44848 -0.42949 -0.41931 -0.40789 -0.38670 -0.37721 -0.37006 -0.36499 -0.35678 -0.34297 -0.33493 -0.33205 -0.32223 -0.31700 -0.30443 -0.29501 -0.28821 -0.27733 -0.27254 -0.26566 -0.24661 -0.20773 -0.18931 -0.02714 -0.01962 0.03684 0.06137 0.09602 0.10389 0.10795 0.11167 0.11636 0.11924 0.12387 0.13070 0.14187 0.14942 0.15921 0.16342 0.16627 0.17575 0.17795 0.18769 0.19237 0.19688 0.20088 0.21062 0.22470 0.23155 0.23849 0.24540 0.25422 0.25632 0.27166 0.28182 0.28889 0.30016 0.30337 0.30994 0.31426 0.32129 0.33350 0.35144 0.35875 0.37713 0.38216 0.38560 0.39681 0.39957 0.41722 0.42181 0.43700 0.44200 0.45702 0.46792 0.48170 0.48775 0.50707 0.51917 0.53626 0.55970 0.58139 0.60152 0.63108 0.64770 0.66736 0.67808 0.70945 0.73657 0.75427 0.76961 0.78927 0.83982 0.84657 0.88532 0.89996 0.90596 0.95524 0.96162 0.97682 0.98547 1.01656 1.05134 1.07424 1.07775 1.08380 1.09704 1.10674 1.12221 1.12377 1.13385 1.13513 1.17360 1.18855 1.21664 1.22486 1.24057 1.33732 1.35236 1.39069 1.48596 1.59050 1.82481 22.32354 22.45381 22.54869 22.57714 22.61881 22.63012 22.64591 22.68959 22.69998 22.73583 22.81127 41.45095 41.57192 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 O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.274855 -0.434558 -0.241702 0.602010 -0.529262 -0.695030 -0.695197 -0.500146 0.158166 0.315307 -0.384184 -0.787573 -0.277790 0.206881 0.280825 0.217466 0.209107 0.225832 0.225862 0.210515 0.212717 0.232297 0.228902 0.234936 0.234983 0.213241 0.225830 0.227327 0.358093 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.274855 -0.076465 -0.034820 0.602010 -0.248438 -0.042624 -0.046104 -0.267849 0.158166 0.315307 -0.155281 -0.104414 0.175368 0.00000 2.71246548e-01 1.59415782e-01 -7.02624332e-03 1.56819482e+02 -2.43422830e+00 1.38524511e+02 6.66134023e-02 1.65887177e+00 8.48601486e+01 -18.9315 -5.5737 -0.0007 -0.0006 -0.0005 7.0346 18.8413 58.2981 91.0386 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 11.8898 58.2508 91.0235 95.8563 121.1162 144.0208 179.3544 214.0655 217.3955 240.5313 247.2731 282.9293 314.2198 370.4193 378.8633 408.4791 448.7845 463.5733 502.2236 540.5688 584.5787 639.7107 679.6982 722.9788 753.8061 826.7639 854.8310 882.8445 906.5525 916.6750 945.6142 948.3926 954.0680 956.0070 997.1769 1039.8527 1046.8513 1069.9534 1112.6655 1118.7841 1133.5520 1171.6215 1217.2985 1220.6659 1243.7361 1278.5847 1306.6050 1315.0986 1322.0406 1374.4889 1383.4165 1391.1106 1394.4679 1401.6552 1417.3537 1458.9077 1460.2523 1466.1745 1468.1701 1475.7565 1479.2659 1484.3123 1506.1809 1588.6883 1618.8269 2972.3864 2976.1553 2980.6725 2981.0936 3010.1287 3058.4130 3065.7318 3073.0917 3075.9797 3080.7758 3087.5830 3088.1866 3115.2278 3139.1096 3152.9028 3569.5681 2.7964 4.6966 3.0716 4.0589 1.1080 2.4542 3.1891 1.1356 1.9934 3.1650 1.2370 2.9147 2.9962 2.0770 1.8294 2.7293 3.0169 3.0846 4.9169 3.2036 4.1157 4.4780 4.5752 2.6609 4.1796 1.3357 3.5371 1.5449 3.0394 1.1818 1.3745 5.7050 1.4669 2.7881 1.5553 1.6036 1.5192 1.6210 2.5401 2.6655 1.7125 1.6153 1.2957 1.6280 2.7127 1.4684 1.3262 1.2614 1.9574 1.2030 3.3726 1.3468 1.2224 1.2984 2.0056 1.0464 1.0833 1.0455 1.0511 1.1221 1.0537 1.1182 2.6582 6.2750 6.9597 1.0347 1.0359 1.0429 1.0765 1.0545 1.0969 1.1000 1.0993 1.1004 1.0996 1.1123 1.1005 1.0870 1.0964 1.0912 1.0658 0.0002 0.0094 0.0150 0.0220 0.0096 0.0300 0.0604 0.0307 0.0555 0.1079 0.0446 0.1375 0.1743 0.1679 0.1547 0.2683 0.3580 0.3906 0.7307 0.5516 0.8287 1.0797 1.2454 0.8195 1.3993 0.5379 1.5228 0.7095 1.4717 0.5851 0.7241 3.0233 0.7867 1.5014 0.9112 1.0216 0.9809 1.0934 1.8528 1.9657 1.2965 1.3064 1.1312 1.4292 2.4723 1.4144 1.3340 1.2854 2.0156 1.3390 3.8030 1.5356 1.4005 1.5030 2.3738 1.3123 1.3609 1.3242 1.3349 1.4399 1.3586 1.4515 3.5530 9.3313 10.7459 5.3863 5.4063 5.4591 5.6364 5.6296 6.0450 6.0913 6.1168 6.1346 6.1491 6.2476 6.1837 6.2153 6.3653 6.3910 8.0009 0.0126 0.0493 3.0519 1.2226 0.0151 2.0550 0.9253 0.1901 2.0669 1.0804 0.3149 0.2532 3.0684 73.7596 104.8016 28.9264 16.0648 3.1567 2.6062 2.8204 54.0821 12.7096 2.4169 4.0682 8.0810 28.6409 5.3752 17.8648 23.9173 3.1289 6.2724 276.6989 1.2255 90.8084 22.3590 19.5190 7.4523 14.2307 2.0091 93.3796 10.9527 11.9779 7.6740 4.0138 51.7276 14.1416 0.8288 17.9309 22.3963 15.0960 4.4944 19.2147 17.2724 12.8101 20.3043 13.3097 9.6914 3.4629 2.2667 21.8629 8.7802 1.3527 68.5825 29.5234 20.7920 33.0830 37.3072 39.0433 15.0504 74.5520 20.2224 5.2139 97.0099 30.5563 40.2185 22.5090 24.6263 14.6427 28.8327 0.8668 11.1649 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.03 -0.02 -0.12 0.00 0.00 -0.05 0.00 0.01 -0.05 0.00 0.01 -0.03 0.04 0.21 0.09 -0.07 -0.24 0.06 0.00 0.01 -0.02 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