Gaussian 09 GINC-KIMIK2132 CBGUSER 000094568 EM64L-G09RevD.01 21-Jun-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 164.11649999999997 0 1 AuxInfo=1/0/N:13,6,7,8,12,9,5,10,4,11,3,2,1/E:(2,3,4)/CRV:1.3,5.3,10.3,12.1/rA:33OO1CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s9;s1s2s10;s1;s12;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7272.inp" -scrdir="/scratch/" chk=000094568.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094568 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 11 12 11 4 6 7 8 5 14 15 9 16 17 18 19 20 21 22 23 24 25 26 10 27 28 11 29 30 13 31 32 33 1.3738 1.3812 1.2241 1.5523 1.5376 1.5375 1.5414 1.5342 1.0982 1.0986 1.5341 1.0944 1.0952 1.0956 1.0946 1.0962 1.0957 1.0958 1.0958 1.0947 1.0967 1.0958 1.5289 1.0973 1.0973 1.5147 1.0961 1.0961 1.3347 1.0822 1.084 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 11 4 4 4 6 6 7 3 3 3 5 5 14 4 4 4 9 9 16 3 3 3 18 18 19 3 3 3 21 21 22 3 3 3 24 24 25 5 5 5 10 10 27 9 9 9 11 11 29 1 1 2 1 1 13 12 12 32 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 12 6 7 8 7 8 8 5 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 2 10 10 13 31 31 32 33 33 114.0105 111.2294 111.2508 108.1077 109.2384 108.4544 108.4729 115.7693 108.7492 108.6971 108.7689 108.4668 105.9496 110.9441 110.9201 110.191 108.0211 109.0367 107.6309 110.8904 112.1031 111.0093 107.9014 107.6414 107.0918 110.8411 111.0979 111.4938 107.7059 107.7746 107.7612 112.4475 110.6822 111.3545 106.4402 108.3245 107.3353 112.4448 109.5232 109.5261 109.2597 109.4053 106.5048 113.232 109.3294 109.4445 107.9926 107.9087 108.837 126.8991 108.3439 124.73 124.9721 112.0987 122.9227 120.5776 121.0085 118.4138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 12 12 11 11 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 27 27 27 28 28 28 9 9 29 29 30 30 1 1 31 31 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 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 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 12 12 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 2 10 13 31 5 14 15 5 14 15 5 14 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 9 16 17 9 16 17 9 16 17 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 1 2 1 2 1 2 32 33 32 33 0.0021 178.1716 -119.9984 60.9077 -62.3743 60.3891 175.3015 175.5966 -61.64 53.2724 56.5935 179.3569 -65.7307 -57.6913 62.9798 -177.2992 65.4981 -173.8309 -54.1099 -176.4513 -55.7802 63.9408 60.882 -58.8329 -179.054 -62.2947 177.9905 57.7694 179.6663 59.9515 -60.2697 -69.0605 172.0398 52.7277 51.6531 -67.2466 173.4413 170.1894 51.2897 -68.0224 -177.3872 -57.325 61.7575 59.8598 179.922 -60.9955 -54.941 65.1212 -175.7963 -178.4447 -56.7681 59.6911 59.7816 -178.5419 -62.0826 -56.9101 64.7665 -178.7742 -179.6381 59.9107 -59.2127 58.5355 -61.9157 178.9609 -57.7053 -178.1565 62.7201 -178.6028 -0.3839 -57.3951 120.8238 60.1029 -121.6782 -179.5191 0.5215 -0.5192 179.5214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 34786 LenC2= 6141 LenP2D= 20084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.88D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00237 0.00270 0.00276 0.00314 0.00315 0.00379 0.00564 0.00743 0.02047 0.02713 0.02962 0.03094 0.03365 0.03535 0.03559 0.03721 0.04466 0.04623 0.04752 0.04777 0.04818 0.04913 0.05079 0.05239 0.05340 0.05375 0.05449 0.05459 0.05481 0.05505 0.08200 0.08263 0.08988 0.09488 0.12074 0.12157 0.12651 0.13232 0.13546 0.14298 0.14472 0.15760 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16013 0.16020 0.16046 0.16078 0.20260 0.21721 0.21892 0.22213 0.22899 0.24431 0.25493 0.25995 0.28172 0.28618 0.28803 0.28920 0.29115 0.29502 0.29815 0.31643 0.33793 0.33890 0.33942 0.33983 0.33999 0.34099 0.34118 0.34133 0.34153 0.34158 0.34163 0.34172 0.34227 0.34262 0.34284 0.34313 0.34631 0.35464 0.35559 0.36194 0.41734 0.49540 0.58438 0.87077 RFO step: Lambda=-7.30137228D-07. 1 2 3 0.00121120 0.00000127 0.00000000 0.00000080 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.69246 2.68628 2.35537 2.95196 2.93288 2.93503 2.93367 2.92113 2.09925 2.09909 2.92030 2.09498 2.09511 2.09170 2.08885 2.09092 2.09156 2.09153 2.09091 2.08907 2.09104 2.09178 2.91142 2.09199 2.09208 2.86274 2.09403 2.09366 2.55020 2.07061 2.06526 2.06707 2.06063 1.93481 1.88359 1.93403 1.89952 1.91241 1.89860 2.03715 1.88830 1.88826 1.89381 1.89482 1.85317 1.95290 1.91914 1.91784 1.90506 1.90541 1.86114 1.93756 1.95072 1.92906 1.88514 1.88192 1.87680 1.93826 1.93921 1.93643 1.88213 1.88276 1.88269 1.95262 1.92890 1.93704 1.87603 1.88494 1.88159 1.95715 1.91747 1.91685 1.90987 1.90969 1.84971 1.97605 1.93745 1.93889 1.88216 1.88376 1.83920 2.14220 1.91134 2.22965 2.09115 2.00121 2.19083 2.08823 2.12636 2.06860 -0.00258 3.13892 3.13732 -0.00408 -1.05827 1.08237 3.08297 -3.13693 -0.99629 1.00431 1.06917 -3.07338 -1.07277 -0.97568 1.13037 -3.06317 1.09337 -3.08378 -0.99412 -3.11572 -1.00967 1.07998 1.04631 -1.04861 3.14017 -1.05465 3.13362 1.03922 -3.13739 1.05088 -1.04353 -1.13661 3.05674 0.97012 1.00389 -1.08594 3.11062 3.07857 0.98873 -1.09789 -3.13430 -1.01420 1.02923 1.01111 3.13121 -1.10854 -0.99576 1.12434 -3.11541 -3.13800 -1.01007 1.01791 1.01698 -3.13828 -1.11029 -1.01120 1.11673 -3.13847 3.14040 1.02060 -1.01985 1.00814 -1.11166 3.13108 -1.01144 -3.13123 1.11151 3.12380 -0.01788 -1.00879 2.13272 0.97021 -2.17147 3.14035 -0.00102 -0.00146 3.14035 -0.00028 -0.00016 0.00048 0.00009 0.00004 0.00002 -0.00002 0.00004 0.00002 0.00003 -0.00003 0.00004 0.00003 0.00002 0.00000 0.00002 0.00002 0.00003 0.00004 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00006 0.00006 0.00003 0.00009 0.00001 0.00004 0.00000 0.00002 0.00002 -0.00004 0.00004 0.00000 -0.00001 0.00000 0.00004 -0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00004 -0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00004 0.00002 0.00000 -0.00004 -0.00007 0.00005 0.00001 -0.00007 0.00006 0.00002 -0.00006 0.00007 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00005 0.00002 0.00002 0.00003 0.00002 -0.00011 0.00000 0.00032 -0.00013 0.00006 0.00020 -0.00006 0.00002 0.00008 0.00009 0.00001 0.00012 0.00011 0.00006 0.00009 0.00006 0.00006 0.00007 0.00008 0.00008 0.00000 0.00005 0.00000 0.00002 0.00003 -0.00015 0.00008 0.00005 0.00013 -0.00003 0.00010 -0.00001 0.00030 -0.00020 -0.00022 0.00007 0.00006 0.00009 0.00020 -0.00022 -0.00002 0.00004 0.00011 0.00003 0.00009 0.00011 -0.00012 -0.00006 0.00012 0.00004 -0.00010 -0.00002 -0.00007 -0.00001 0.00002 0.00002 0.00008 0.00004 -0.00001 0.00005 -0.00002 -0.00004 -0.00002 -0.00016 -0.00009 -0.00008 0.00023 -0.00001 0.00013 -0.00004 0.00000 0.00005 -0.00001 -0.00005 0.00005 -0.00015 0.00019 0.00025 -0.00003 -0.00001 -0.00027 -0.00008 0.00002 0.00006 -0.00034 0.00047 -0.00013 -0.00021 0.00024 -0.00003 -0.00008 0.00026 0.00029 0.00090 0.00014 0.00011 0.00022 0.00032 0.00029 0.00040 0.00017 0.00014 0.00025 -0.00024 -0.00028 -0.00023 -0.00059 -0.00063 -0.00058 -0.00026 -0.00030 -0.00026 -0.00010 -0.00009 -0.00008 0.00024 0.00025 0.00025 -0.00002 -0.00001 -0.00001 0.00055 0.00042 0.00038 0.00041 0.00028 0.00024 0.00065 0.00052 0.00048 0.00000 0.00015 -0.00008 0.00009 0.00024 0.00001 -0.00008 0.00007 -0.00016 0.00009 0.00005 0.00013 0.00008 0.00004 0.00013 0.00012 0.00007 0.00016 -0.00034 -0.00033 -0.00027 -0.00031 -0.00030 -0.00024 -0.00034 -0.00033 -0.00027 -0.00031 0.00004 -0.00019 0.00016 -0.00053 -0.00018 0.00107 0.00098 0.00039 0.00030 -0.00081 -0.00049 0.00039 0.00045 0.00012 -0.00010 -0.00003 0.00012 -0.00001 0.00003 -0.00012 0.00004 0.00002 0.00001 -0.00005 0.00004 0.00001 0.00004 0.00006 -0.00003 -0.00001 0.00002 -0.00009 0.00000 0.00001 -0.00009 0.00012 0.00006 0.00008 0.00005 0.00005 -0.00001 -0.00002 0.00039 -0.00039 0.00051 -0.00035 0.00009 -0.00029 0.00038 -0.00005 0.00004 -0.00005 -0.00022 -0.00016 0.00012 -0.00005 0.00008 0.00002 -0.00009 -0.00009 -0.00005 -0.00016 0.00009 0.00007 0.00004 0.00001 -0.00015 -0.00010 0.00008 0.00010 0.00006 0.00002 -0.00020 0.00001 -0.00004 0.00016 -0.00002 0.00010 -0.00008 0.00012 0.00003 -0.00002 -0.00006 0.00001 -0.00006 0.00009 0.00017 0.00010 0.00003 -0.00035 -0.00019 0.00028 -0.00009 -0.00002 0.00010 -0.00008 -0.00035 0.00037 -0.00001 0.00070 -0.00019 0.00285 0.00235 -0.00006 0.00011 -0.00008 0.00038 0.00055 0.00036 0.00067 0.00084 0.00065 0.00116 0.00111 0.00108 0.00070 0.00064 0.00062 0.00020 0.00014 0.00012 -0.00023 -0.00019 -0.00021 -0.00027 -0.00023 -0.00024 -0.00001 0.00003 0.00002 -0.00116 -0.00124 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-0.00010 0.00005 -0.00021 0.00028 0.00042 0.00006 0.00002 -0.00063 -0.00027 0.00030 -0.00003 -0.00036 0.00057 -0.00021 -0.00056 0.00061 -0.00005 0.00062 0.00007 0.00314 0.00325 0.00008 0.00022 0.00014 0.00070 0.00084 0.00076 0.00084 0.00098 0.00090 0.00092 0.00083 0.00085 0.00011 0.00002 0.00003 -0.00006 -0.00016 -0.00014 -0.00033 -0.00028 -0.00029 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00062 -0.00082 -0.00097 0.00014 -0.00007 -0.00022 -0.00017 -0.00037 -0.00052 0.00007 0.00029 -0.00003 0.00000 0.00021 -0.00011 0.00015 0.00037 0.00005 -0.00025 -0.00029 -0.00010 -0.00029 -0.00032 -0.00013 -0.00010 -0.00014 0.00005 -0.00116 -0.00131 -0.00097 -0.00122 -0.00136 -0.00103 -0.00120 -0.00135 -0.00101 -0.00095 -0.00155 -0.00068 -0.00128 -0.00137 -0.00196 0.00126 0.00100 0.00114 0.00088 2.69154 2.68578 2.35608 2.95228 2.93307 2.93513 2.93358 2.92127 2.09933 2.09921 2.92020 2.09514 2.09524 2.09178 2.08889 2.09102 2.09163 2.09164 2.09105 2.08912 2.09102 2.09185 2.91133 2.09202 2.09213 2.86249 2.09423 2.09377 2.55041 2.07062 2.06541 2.06705 2.06092 1.93500 1.88299 1.93461 1.89923 1.91260 1.89851 2.03732 1.88823 1.88834 1.89387 1.89463 1.85309 1.95313 1.91897 1.91787 1.90520 1.90535 1.86095 1.93749 1.95049 1.92914 1.88523 1.88198 1.87689 1.93814 1.93909 1.93656 1.88221 1.88278 1.88269 1.95226 1.92882 1.93692 1.87643 1.88492 1.88181 1.95703 1.91759 1.91694 1.90984 1.90959 1.84976 1.97585 1.93773 1.93931 1.88222 1.88378 1.83858 2.14193 1.91164 2.22962 2.09079 2.00177 2.19062 2.08766 2.12697 2.06855 -0.00196 3.13899 3.14046 -0.00083 -1.05819 1.08259 3.08311 -3.13623 -0.99545 1.00507 1.07001 -3.07240 -1.07187 -0.97475 1.13120 -3.06232 1.09348 -3.08376 -0.99409 -3.11578 -1.00983 1.07984 1.04598 -1.04889 3.13988 -1.05468 3.13364 1.03922 -3.13742 1.05090 -1.04352 -1.13723 3.05592 0.96914 1.00403 -1.08601 3.11040 3.07840 0.98836 -1.09842 -3.13423 -1.01391 1.02920 1.01110 3.13143 -1.10865 -0.99561 1.12471 -3.11537 -3.13825 -1.01036 1.01781 1.01669 -3.13860 -1.11043 -1.01130 1.11659 -3.13842 3.13923 1.01929 -1.02082 1.00692 -1.11302 3.13005 -1.01264 -3.13258 1.11049 3.12285 -0.01943 -1.00947 2.13144 0.96884 -2.17344 -3.14157 -0.00002 -0.00032 3.14123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000481 0.000051 0.007270 0.001212 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.669111e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 11 12 11 4 6 7 8 5 14 15 9 16 17 18 19 20 21 22 23 24 25 26 10 27 28 11 29 30 13 31 32 33 1.4248 1.4215 1.2464 1.5621 1.552 1.5532 1.5524 1.5458 1.1109 1.1108 1.5454 1.1086 1.1087 1.1069 1.1054 1.1065 1.1068 1.1068 1.1065 1.1055 1.1065 1.1069 1.5407 1.107 1.1071 1.5149 1.1081 1.1079 1.3495 1.0957 1.0929 1.0938 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0005|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 11 4 4 4 6 6 7 3 3 3 5 5 14 4 4 4 9 9 16 3 3 3 18 18 19 3 3 3 21 21 22 3 3 3 24 24 25 5 5 5 10 10 27 9 9 9 11 11 29 1 1 2 1 1 13 12 12 32 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 12 6 7 8 7 8 8 5 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 2 10 10 13 31 31 32 33 33 118.0656 110.8565 107.922 110.8116 108.8346 109.5733 108.7818 116.7204 108.1914 108.1892 108.5074 108.5652 106.1787 111.8928 109.9589 109.8842 109.1518 109.1719 106.6355 111.0143 111.7683 110.5269 108.0104 107.8261 107.5326 111.054 111.1087 110.9493 107.838 107.8743 107.8699 111.8772 110.5176 110.984 107.4889 107.9993 107.8071 112.1362 109.8627 109.8274 109.4275 109.4175 105.9806 113.2195 111.0075 111.09 107.8397 107.9313 105.3786 122.7389 109.5115 127.7496 119.8138 114.6606 125.5256 119.6466 121.8316 118.5218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 12 12 11 11 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 27 27 27 28 28 28 9 9 29 29 30 30 1 1 31 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 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 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 11 11 12 12 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 2 10 13 31 5 14 15 5 14 15 5 14 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 9 16 17 9 16 17 9 16 17 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 1 2 1 2 1 2 32 33 32 -0.1479 179.8471 179.7554 -0.2336 -60.6343 62.0151 176.6412 -179.7328 -57.0834 57.5427 61.2591 -176.0914 -61.4653 -55.9022 64.7652 -175.5065 62.6452 -176.6874 -56.9591 -178.5174 -57.85 61.8783 59.9491 -60.0809 179.9187 -60.427 179.5431 59.5426 -179.7592 60.2108 -59.7896 -65.1231 175.1383 55.5835 57.5188 -62.2199 178.2254 176.3888 56.6501 -62.9046 -179.5824 -58.1093 58.9706 57.9322 179.4054 -63.5148 -57.0531 64.42 -178.5001 -179.7943 -57.873 58.3222 58.2685 -179.8102 -63.6151 -57.9375 63.9838 -179.8211 179.9314 58.476 -58.4329 57.7619 -63.6934 179.3976 -57.9511 -179.4065 63.6846 178.9808 -1.0244 -57.7991 122.1957 55.5889 -124.4163 -180.0713 -0.0587 -0.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,6,7,8,12,9,5,10,4,11,3,2,1/E:(2,3,4)/CRV:1.3,5.3,10.3,12.1/rA:33OO1CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s9;s1s2s10;s1;s12;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324958 0.000000 7.501541 6.741682 0.000000 6.209115 5.237347 1.552263 0.000000 4.889185 4.365552 2.614181 1.534191 0.000000 7.805022 7.324833 1.537623 2.549969 3.135768 0.000000 8.754229 7.698370 1.537501 2.550194 3.952113 2.507217 0.000000 7.661827 7.166526 1.541430 2.504566 3.017849 2.498164 2.498357 0.000000 3.720286 2.843326 3.951169 2.527821 1.534113 4.544023 5.071292 4.404091 0.000000 2.343444 2.430164 5.158239 3.899516 2.545946 5.525240 6.433009 5.381751 1.528854 0.000000 1.373839 1.224135 6.463985 5.069141 3.905160 6.907157 7.610765 6.751186 2.541415 1.514737 0.000000 1.381190 2.685754 8.738709 7.372850 6.145385 9.085076 9.918150 8.945377 4.846888 3.620170 2.310702 0.000000 2.408837 3.687157 9.691457 8.339658 7.108917 9.889787 10.883153 9.993261 5.847228 4.613397 3.385557 1.334725 0.000000 6.369864 5.198810 2.170584 1.098200 2.154992 2.779279 2.789827 3.458317 2.751649 4.166133 5.175784 7.448206 8.306742 0.000000 6.358667 5.138685 2.170204 1.098604 2.151380 3.488231 2.722644 2.767172 2.707590 4.150663 5.139075 7.435015 8.497342 1.753864 0.000000 5.001122 4.766890 2.866215 2.179575 1.094417 3.499824 4.258838 2.667501 2.142447 2.762858 4.170107 6.301184 7.351497 3.072927 2.530004 0.000000 4.985244 4.783420 2.888527 2.170961 1.095196 2.829229 4.312775 3.417521 2.156154 2.756264 4.176029 6.281541 7.094252 2.496793 3.063867 1.767280 0.000000 7.900031 7.279400 2.183104 2.785682 3.463624 1.095572 2.801999 3.465716 4.655513 5.687202 6.959582 9.114784 9.826196 2.565125 3.766254 4.098758 3.049505 0.000000 7.196225 7.027239 2.197526 2.845499 2.852367 1.094626 3.477886 2.727587 4.286599 4.998940 6.446452 8.517963 9.283937 3.191973 3.855033 3.099051 2.273872 1.770798 0.000000 8.824231 8.403160 2.185080 3.508921 4.150547 1.096210 2.711626 2.778490 5.601652 6.550999 7.962118 10.124974 10.929938 3.771531 4.328187 4.360231 3.848867 1.769148 1.762161 0.000000 8.916599 7.712652 2.182462 2.810623 4.274649 2.774538 1.095686 3.466400 5.228631 6.644365 7.726986 10.020928 10.907302 2.603169 3.065388 4.815487 4.534864 2.622568 3.807798 3.063642 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12.281354 11.214231 7.241853 7.230688 5.895460 5.880508 2.527456 0.000000 2.650676 4.768007 10.022050 8.832842 7.395708 10.157366 11.334250 10.145750 6.383678 4.900775 4.065655 2.138873 1.093845 9.049210 9.035095 7.344454 7.358763 10.248895 9.402317 11.138319 11.474889 11.469439 12.215412 9.393985 11.130073 10.223748 6.707365 6.688170 4.827970 4.799982 3.144186 1.879507 0.000000 2.5673385 0.1986577 0.1932706 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= 164 165 165 165 165 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 7021 NPrTT= 34786 LenC2= 6086 LenP2D= 19842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.99D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 164 164 164 164 164 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.396852703310 -580.393970208991 0.002882494319 -580.658865403349 -0.264895194358 -579.822173366004 0.836692037345 -580.737083789721 -0.914910423716 -580.812092007834 -0.075008218113 -580.813778107934 -0.001686100100 -580.813901463237 -0.000123355303 -580.813921495243 -0.000020032006 -580.813724437424 0.000197057820 -580.813724623905 -0.000000186481 -580.813724680368 -0.000000056463 -580.813724844464 -0.000000164096 -580.813724866999 -0.000000022535 -580.813724869035 -0.000000002036 -580.813724869116 -0.000000000081 -580.813724869103 0.000000000013 -580.813724869 17 5.785453187325e+02 -2.915958401663e+03 9.750454662406e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248096. IVT= 107696 IEndB= 107696 NGot= 4160749568 MDV= 4055001493 LenX= 4055001493 LenY= 4054972152 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.49537754e-02 -5.61709225e-01 -6.19401408e-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 30 31 32 33 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 1 1 1 1 -0.001289258 -0.021128599 0.006319226 -0.015249547 0.032675825 0.003223667 -0.002506401 -0.007394097 -0.008207727 0.005206673 -0.001647299 0.002341306 -0.004025794 0.006559167 0.001365693 -0.000015053 0.000495002 0.002888118 -0.004394328 0.003207588 0.001891771 0.005821148 -0.002026768 -0.002455029 -0.000579035 0.000392561 0.001222869 0.003876423 0.006573036 -0.000660652 0.047319718 -0.021374898 -0.001005668 -0.027049763 0.014254055 -0.011810946 -0.001834763 -0.007536966 0.006005819 -0.001079994 0.003296838 0.007476155 0.000504574 0.005439704 -0.005430121 0.002479773 -0.004533456 -0.006628514 0.000589213 -0.006869952 0.004956968 -0.000793624 0.002499439 0.007258469 -0.005012876 -0.004551682 -0.000896616 0.006326984 -0.001973562 -0.000770418 -0.000053126 0.003855658 0.006563907 -0.000575588 0.005120044 -0.005001461 0.005320255 -0.003629371 -0.000534172 -0.004890668 -0.004299871 -0.000374604 0.006851398 -0.001828785 -0.000824736 -0.002020767 0.004649858 -0.005157065 -0.000819964 0.004074511 0.004949136 -0.000090009 0.005154199 -0.003530555 -0.001547821 -0.008128815 0.001442700 -0.000559731 -0.007891119 -0.004109740 -0.004985963 0.009135301 -0.005380973 -0.005273640 0.001881385 -0.001586707 0.000351557 -0.004448934 0.006459904 0.047319718 0.008539237 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -580.829900410040 -580.829934882219 -0.000034472179 -580.829934105444 0.000000776776 -580.830158295575 -0.000224190132 -580.830157986303 0.000000309272 -580.830158512128 -0.000000525825 -580.830158615172 -0.000000103045 -580.830158627928 -0.000000012756 -580.830158628439 -0.000000000511 -580.830158628471 -0.000000000032 -580.830158628473 -0.000000000002 -580.830158628 11 5.778025886497e+02 -2.890520647628e+03 9.627985126906e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248096. IVT= 107696 IEndB= 107696 NGot= 4160749568 MDV= 4055001493 LenX= 4055001493 LenY= 4054972152 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818623 -18.772813 -10.038057 -9.963843 -9.918679 -9.909310 -9.902667 -9.897539 -9.891728 -9.886882 -9.877563 -9.877536 -9.877027 -1.019981 -0.947492 -0.747243 -0.731541 -0.703997 -0.665171 -0.610587 -0.610169 -0.601646 -0.555344 -0.523199 -0.502951 -0.470554 -0.451782 -0.440730 -0.415729 -0.409770 -0.401012 -0.393137 -0.386394 -0.380425 -0.368315 -0.361955 -0.348399 -0.338658 -0.331364 -0.316107 -0.313811 -0.312139 -0.306518 -0.304874 -0.301540 -0.285581 -0.271010 -0.268585 -0.263913 -0.239754 -0.221526 -0.063679 -0.017190 0.068430 0.073506 0.077961 0.104499 0.109152 0.113656 0.114006 0.119085 0.123762 0.129634 0.133997 0.139188 0.148459 0.159867 0.166941 0.169777 0.170532 0.172886 0.179392 0.186590 0.189954 0.193033 0.203030 0.204726 0.213706 0.224170 0.228787 0.241542 0.253575 0.255431 0.257837 0.265495 0.269590 0.285382 0.289714 0.291976 0.297994 0.307081 0.318687 0.322098 0.330530 0.348350 0.359026 0.361607 0.374614 0.376682 0.388516 0.390306 0.398834 0.415579 0.426813 0.436470 0.446855 0.457614 0.482746 0.490515 0.491246 0.506808 0.507212 0.525497 0.536512 0.556286 0.579416 0.596936 0.636946 0.700046 0.703305 0.741813 0.792963 0.811557 0.817503 0.840212 0.860255 0.891474 0.907575 0.946797 0.956877 0.958930 0.974291 0.997571 1.008797 1.025700 1.045391 1.065109 1.066149 1.079956 1.098403 1.133882 1.137156 1.155445 1.165117 1.169784 1.193141 1.197943 1.230481 1.258292 1.268003 1.283441 1.299958 1.316211 1.396784 1.514926 1.640672 1.702369 22.361138 22.396306 22.502915 22.563286 22.630393 22.642873 22.648905 22.653695 22.675030 22.682895 22.699862 41.486456 41.525827 29.115287 29.116937 15.957224 15.958159 15.955611 15.961427 15.956077 15.957915 15.957689 15.957654 15.956461 15.956930 15.956571 2.506390 2.826592 1.333752 1.466102 1.613636 1.485404 1.327561 1.324851 1.572426 1.656522 1.316783 1.464377 1.350941 1.542687 1.011055 1.879171 1.098315 1.086880 1.419327 1.116784 1.132920 1.328316 1.170626 1.163808 1.222401 1.105489 1.393021 1.129778 1.582723 1.910859 1.331651 1.192206 1.110529 1.208134 1.300372 1.428475 2.416851 1.609640 1.969813 1.767482 2.011801 1.224480 1.299889 1.164768 1.079387 1.085797 1.407989 1.141202 1.209356 1.096060 1.192417 1.020378 1.326579 0.999914 1.301327 1.050949 0.906067 2.051548 1.325217 0.861724 0.982820 1.282969 1.308800 1.130658 1.261640 1.427413 1.623111 1.523593 1.210196 1.507703 1.683902 1.374391 1.445207 1.383109 1.131450 1.257488 1.172109 1.280522 1.446049 1.960223 1.373144 2.003641 1.923470 1.944550 1.914780 1.508283 1.941914 0.954024 1.774548 2.220162 1.886979 2.157979 2.207033 1.403446 1.902400 1.859745 2.154398 3.344911 1.845648 2.397393 2.216128 2.534126 2.367508 1.664292 2.275503 2.570980 2.245616 2.325310 2.447501 2.626828 2.876850 2.953112 2.796772 3.003035 2.868019 2.941430 3.195346 3.128464 2.988098 3.006808 2.461160 3.128533 2.667454 2.641330 2.647802 2.705928 2.545723 2.583246 2.689188 2.713567 2.664507 2.577245 2.648520 2.755132 2.655849 2.800203 2.979270 2.692307 2.887274 2.677298 2.871726 2.894714 4.987980 5.323690 57.390999 57.405408 57.412663 57.410344 57.402263 57.398442 57.398692 57.401546 57.387424 57.381141 57.374351 105.850890 105.842101 5.778025886497D+02 PT1267.200S 2017-06-21T06:28:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 H H H H -0.232506 -0.190237 0.351419 -0.430161 -0.400318 -0.747214 -0.739812 -0.756173 -0.377191 -0.530512 0.193821 0.014306 -0.533437 0.202550 0.200077 0.212647 0.206144 0.212719 0.218291 0.212007 0.213199 0.213684 0.212715 0.219227 0.212035 0.214720 0.216901 0.216129 0.246431 0.244130 0.234892 0.237716 0.231804 0.00000 -9.90931 -9.90267 -9.89754 -9.89173 -9.88688 -9.87756 -9.87754 -9.87703 -1.01998 -0.94749 -0.74724 -0.73154 -0.70400 -0.66517 -0.61059 -0.61017 -0.60165 -0.55534 -0.52320 -0.50295 -0.47055 -0.45178 -0.44073 -0.41573 -0.40977 -0.40101 -0.39314 -0.38639 -0.38043 -0.36832 -0.36195 -0.34840 -0.33866 -0.33136 -0.31611 -0.31381 -0.31214 -0.30652 -0.30487 -0.30154 -0.28558 -0.27101 -0.26858 -0.26391 -0.23975 -0.22153 -0.06368 -0.01719 0.06843 0.07351 0.07796 0.10450 0.10915 0.11366 0.11401 0.11908 0.12376 0.12963 0.13400 0.13919 0.14846 0.15987 0.16694 0.16978 0.17053 0.17289 0.17939 0.18659 0.18995 0.19303 0.20303 0.20473 0.21371 0.22417 0.22879 0.24154 0.25358 0.25543 0.25784 0.26550 0.26959 0.28538 0.28971 0.29198 0.29799 0.30708 0.31869 0.32210 0.33053 0.34835 0.35903 0.36161 0.37461 0.37668 0.38852 0.39031 0.39883 0.41558 0.42681 0.43647 0.44685 0.45761 0.48275 0.49051 0.49125 0.50681 0.50721 0.52550 0.53651 0.55629 0.57942 0.59694 0.63695 0.70005 0.70331 0.74181 0.79296 0.81156 0.81750 0.84021 0.86025 0.89147 0.90757 0.94680 0.95688 0.95893 0.97429 0.99757 1.00880 1.02570 1.04539 1.06511 1.06615 1.07996 1.09840 1.13388 1.13716 1.15544 1.16512 1.16978 1.19314 1.19794 1.23048 1.25829 1.26800 1.28344 1.29996 1.31621 1.39678 1.51493 1.64067 1.70237 22.36114 22.39631 22.50292 22.56329 22.63039 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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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13238 0.85930 0.95260 0.89090 0.98921 1.20009 1.23731 0.15655 0.38168 0.47078 1.13254 0.85915 0.97855 0.85426 1.30655 1.05850 1.01085 0.44169 0.20886 0.37153 1.17442 0.81406 0.72620 0.47846 0.85174 0.84899 0.84869 0.00511 -0.03394 -0.04297 1.17434 0.81414 0.72285 0.64535 0.85564 0.87427 0.91482 0.03536 0.14179 0.22546 1.17428 0.81420 0.72123 0.63185 0.85872 0.88239 0.91802 0.04927 0.14521 0.20062 1.17428 0.81427 0.72457 0.70671 0.91536 0.89858 0.88483 0.23279 0.20385 0.17707 1.17429 0.81424 0.72520 0.70415 0.88900 0.89045 0.91570 0.19018 0.18326 0.23691 1.17428 0.81428 0.72453 0.70661 0.91554 0.90427 0.87863 0.23332 0.21558 0.16516 1.17428 0.81424 0.72233 0.62477 0.84534 0.88364 0.93204 0.04274 0.10876 0.22249 1.17423 0.81415 0.72508 0.65377 0.85268 0.90270 0.93437 0.08074 0.15926 0.23065 1.17471 0.81389 0.80847 0.27041 0.86071 0.84368 0.70853 0.04306 0.06329 0.17767 1.17453 0.81423 0.78020 0.38992 0.76739 0.96001 0.79946 -0.05508 0.08837 0.23103 1.17438 0.81434 0.74896 0.58271 0.92759 0.93659 0.77028 0.16644 0.17224 0.28046 0.51357 0.29269 0.51359 0.29277 0.51525 0.28202 0.51523 0.28225 0.51109 0.27945 0.51280 0.27302 0.51088 0.28040 0.51119 0.27889 0.51118 0.27882 0.51112 0.27943 0.51271 0.27360 0.51086 0.28026 0.51108 0.27936 0.51218 0.27182 0.51224 0.27246 0.50564 0.24289 0.50574 0.24266 0.50653 0.23667 0.50935 0.26476 0.50799 0.25705 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.270805 -0.222488 0.329255 -0.404025 -0.395790 -0.732319 -0.723369 -0.732191 -0.370638 -0.527649 0.235583 0.049926 -0.573992 0.193741 0.193637 0.202726 0.202523 0.209462 0.214174 0.208727 0.209917 0.209994 0.209447 0.213690 0.208876 0.209565 0.216004 0.215304 0.251471 0.251601 0.256800 0.225892 0.234954 0.00000 2.63740013e-01 -5.76612878e-01 -4.00337753e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6704 -1.4656 -0.1018 1.6148 -76.0910 -85.8438 -82.3291 2.9206 0.1633 -0.3365 5.3303 -4.4225 -0.9078 2.9206 0.1633 -0.3365 -121.3911 -12.3479 -9.8487 -13.1367 -6.2840 -2.7165 -9.6642 3.6495 -5.1166 -0.0442 -6222.6018 -475.4352 -296.2507 -30.3983 30.3151 45.4801 -8.3396 50.9196 -5.7461 -1224.1313 -1265.1637 -124.5735 4.1090 17.6554 9.3971 0 -580.8301586 5.311E-9 1.022E-4 3.9629819,-3.2880386,-0.6749433,2.1713607,0.1213818,-0.2501954 C01 [X(C11H20O2)] 0.26374 -0.5766129 -0.0400338 @ 0.000021070 0.000237474 0.000005061 -0.000088259 0.000468557 0.000081554 -0.000059999 -0.000130695 -0.000095989 0.000012228 0.000047556 0.000031247 -0.000088307 0.000092518 0.000011033 0.000044647 -0.000014012 0.000052263 -0.000015368 0.000025084 0.000023813 0.000100649 -0.000025362 -0.000007112 0.000007666 -0.000020844 0.000019230 0.000012825 0.000163169 0.000022430 -0.000041402 -0.000718425 -0.000153073 0.000198203 0.000090306 -0.000006058 0.000037663 -0.000166256 0.000009416 0.000005260 0.000019516 0.000006043 -0.000018724 0.000016788 -0.000024603 0.000015311 -0.000035913 -0.000026481 -0.000004368 -0.000027086 0.000018124 -0.000003231 0.000023619 0.000011459 -0.000008577 0.000006498 -0.000013635 0.000023400 -0.000005043 0.000003117 -0.000011229 0.000002354 0.000015009 -0.000008686 0.000007654 -0.000032714 0.000036245 -0.000008830 -0.000003529 -0.000030238 0.000010023 0.000021448 0.000007176 0.000014337 0.000016997 -0.000018428 0.000013257 -0.000008337 -0.000011205 0.000011821 0.000002326 -0.000008952 0.000002700 -0.000017132 0.000001850 -0.000079096 0.000009162 -0.000031359 -0.000064182 0.000009502 -0.000020975 0.000007680 0.000016751 -0.000022065 0.000041114 -0.000024290 -0.000032822 -0.000006282 0.000026972 164.11649999999997 AuxInfo=1/0/N:13,6,7,8,12,9,5,10,4,11,3,2,1/E:(2,3,4)/CRV:1.3,5.3,10.3,12.1/rA:33OO1CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s9;s1s2s10;s1;s12;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000094568 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,6,7,8,12,9,5,10,4,11,3,2,1/E:(2,3,4)/CRV:1.3,5.3,10.3,12.1/rA:33OO1CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s9;s1s2s10;s1;s12;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2933.inp" -scrdir="/scratch/" chk=000094568-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000094568 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000714 0.000110 0.150278 0.027672 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.524985e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 769.0893840323 170 392 170 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,6,7,8,12,9,5,10,4,11,3,2,1/E:(2,3,4)/CRV:1.3,5.3,10.3,12.1/rA:33OO1CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s9;s1s2s10;s1;s12;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346139 0.000000 7.606598 6.868335 0.000000 6.306772 5.354275 1.562109 0.000000 4.961540 4.448617 2.645966 1.545795 0.000000 7.884014 7.408501 1.552013 2.564225 3.152832 0.000000 8.825191 7.771989 1.553153 2.519057 3.956231 2.525358 0.000000 7.879414 7.408256 1.552432 2.563877 3.158207 2.536364 2.524866 0.000000 3.789601 2.917363 3.997687 2.561063 1.545359 4.564408 5.071473 4.561599 0.000000 2.401397 2.482008 5.205286 3.935726 2.560473 5.545570 6.446663 5.548780 1.540657 0.000000 1.424786 1.246408 6.516313 5.112200 3.920781 6.924821 7.620989 6.923910 2.551246 1.514893 0.000000 1.421515 2.775310 8.911087 7.543016 6.280153 9.225952 10.056719 9.220133 4.985282 3.735260 2.440596 0.000000 2.397793 4.123938 10.000380 8.701465 7.354527 10.230637 11.220403 10.221366 6.169524 4.796578 3.678167 1.349507 0.000000 6.477588 5.295783 2.181224 1.110877 2.171104 2.799935 2.701793 3.511325 2.772308 4.205549 5.213930 7.631938 8.837521 0.000000 6.469432 5.294050 2.181129 1.110788 2.171796 3.511597 2.705619 2.794650 2.766132 4.204004 5.209821 7.623429 8.825812 1.776384 0.000000 5.068481 4.872196 2.897490 2.188248 1.108613 3.518945 4.299008 2.818735 2.177444 2.785565 4.201076 6.424330 7.403761 3.094317 2.536887 0.000000 5.073817 4.864537 2.902772 2.187339 1.108682 2.817963 4.298521 3.538767 2.177757 2.783275 4.198958 6.428151 7.412785 2.528834 3.094073 1.778184 0.000000 7.935147 7.305598 2.205902 2.789782 3.445227 1.106881 2.799445 3.510701 4.629276 5.661457 6.925793 9.215045 10.255809 2.569708 3.791014 4.091911 3.000892 0.000000 7.277735 7.116931 2.214279 2.871897 2.877982 1.105372 3.506536 2.784916 4.318068 5.024874 6.470441 8.655923 9.568062 3.244504 3.882226 3.108481 2.275777 1.789868 0.000000 8.924667 8.504696 2.199390 3.528642 4.189607 1.106469 2.744820 2.799366 5.641480 6.594589 8.000662 10.283690 11.257954 3.786152 4.353338 4.408400 3.858754 1.788661 1.784099 0.000000 8.923699 7.714125 2.207356 2.765944 4.232640 2.781795 1.106805 3.502690 5.169573 6.595678 7.669062 10.098415 11.298703 2.479378 3.058129 4.815993 4.470506 2.598888 3.818595 3.093494 0.000000 8.922883 7.716656 2.208037 2.767870 4.237097 3.503324 1.106789 2.780048 5.170121 6.599529 7.670788 10.096909 11.294851 3.054380 2.485610 4.480454 4.819554 3.818907 4.380340 3.771480 1.788994 0.000000 9.762333 8.823085 2.205767 3.500110 4.822257 2.772761 1.106460 2.774015 6.058867 7.365714 8.608291 11.031813 12.159933 3.728481 3.732044 5.044281 5.045597 3.158208 3.783279 2.529353 1.789142 1.789079 0.000000 7.277718 7.122461 2.216105 2.876018 2.889061 2.784120 3.506995 1.105489 4.320651 5.033674 6.474919 8.654826 9.562857 3.888027 3.242333 2.276131 3.139287 3.804928 2.575176 3.143447 4.381018 3.819042 3.783244 0.000000 8.922495 8.505093 2.199685 3.528191 4.195318 2.802207 2.741514 1.106528 5.640055 6.599227 8.001239 10.280068 11.251449 4.352855 3.780371 3.858362 4.429955 3.824174 3.150581 2.610067 3.769628 3.086376 2.527744 1.783742 0.000000 7.922038 7.300320 2.205918 2.786320 3.449331 3.510356 2.800542 1.106922 4.619809 5.661821 6.919138 9.199766 10.234564 3.785911 2.560371 3.009499 4.108475 4.375785 3.803484 3.823078 3.818424 2.598798 3.163379 1.789870 1.788527 0.000000 4.099027 2.840788 4.272945 2.791476 2.185447 4.700494 5.154683 5.148274 1.107033 2.175714 2.785346 5.147810 6.387674 2.541650 3.089120 3.095747 2.539309 4.501330 4.578706 5.803123 5.012914 5.316653 6.182811 5.049388 6.182079 5.275158 0.000000 4.089486 2.854149 4.270698 2.794504 2.185030 5.149176 5.157725 4.685743 1.107082 2.175620 2.786666 5.140722 6.374350 3.105041 2.538272 2.535992 3.095720 5.288138 5.041175 6.180338 5.324742 5.016459 6.183898 4.565072 5.788801 4.478630 1.768045 0.000000 2.614664 3.169021 5.362936 4.252318 2.814632 5.385517 6.684557 5.793026 2.196722 1.108115 2.133392 3.966440 4.869778 4.425199 4.767036 3.132244 2.579943 5.426844 4.728284 6.411646 6.773994 7.008769 7.535828 5.198907 6.769642 6.103412 2.553625 3.104476 0.000000 2.598515 3.180595 5.362417 4.255533 2.815487 5.781246 6.688181 5.388709 2.197615 1.107916 2.134443 3.956086 4.851038 4.771227 4.432299 2.583520 3.128569 6.094468 5.177127 6.755086 7.008420 6.785867 7.538009 4.732617 6.414870 5.433241 3.105071 2.554551 1.762543 0.000000 2.126285 2.364098 9.037570 7.581745 6.473830 9.450173 10.055048 9.446812 5.041329 4.047231 2.562411 1.095719 2.177197 7.572811 7.567362 6.725360 6.723445 9.368305 8.993132 10.535222 10.025136 10.025414 11.079135 8.995077 10.533317 9.357344 5.055599 5.056858 4.425746 4.426200 0.000000 3.392641 4.784226 10.989074 9.646991 8.347418 11.247504 12.163570 11.238156 7.093772 5.787983 4.554855 2.115339 1.092891 9.736695 9.725337 8.425892 8.433331 11.235662 10.612507 12.288175 12.207040 12.203153 13.127699 10.607431 12.281354 11.214231 7.241853 7.230688 5.895460 5.880509 2.527456 0.000000 2.650675 4.768007 10.022049 8.832842 7.395708 10.157366 11.334250 10.145750 6.383678 4.900774 4.065654 2.138872 1.093844 9.049210 9.035094 7.344453 7.358762 10.248894 9.402317 11.138319 11.474888 11.469438 12.215412 9.393985 11.130073 10.223747 6.707365 6.688169 4.827969 4.799981 3.144186 1.879507 0.000000 C11H20O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,6,7,8,12,9,5,10,4,11,3,2,1/E:(2,3,4)/CRV:1.3,5.3,10.3,12.1/rA:33OO1CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s9;s1s2s10;s1;s12;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5673382 0.1986577 0.1932707 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= 7021 NPrTT= 34786 LenC2= 6086 LenP2D= 19842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.99D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 164 164 164 164 164 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.425900740828 -580.397096113316 0.028804627512 -580.660664999308 -0.263568885992 -580.392645217728 0.268019781580 -580.799219836452 -0.406574618724 -580.827375652362 -0.028155815910 -580.829685522236 -0.002309869874 -580.829847589337 -0.000162067101 -580.829860388011 -0.000012798674 -580.829862560990 -0.000002172979 -580.830164473656 -0.000301912665 -580.830164776646 -0.000000302990 -580.830164730633 0.000000046013 -580.830164795796 -0.000000065163 -580.830164803377 -0.000000007581 -580.830164803760 -0.000000000382 -580.830164803811 -0.000000000051 -580.830164803806 0.000000000005 -580.830164804 18 5.778025583921e+02 -2.890520572775e+03 9.627984655465e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248384. IVT= 107984 IEndB= 107984 NGot= 4160749568 MDV= 4055001205 LenX= 4055001205 LenY= 4054971864 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749064 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108150037. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.07D-15 1.00D-09 XBig12= 1.82D+02 8.24D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.07D-15 1.00D-09 XBig12= 7.58D+01 2.17D+00. 99 vectors produced by pass 2 Test12= 6.07D-15 1.00D-09 XBig12= 1.77D-01 8.63D-02. 99 vectors produced by pass 3 Test12= 6.07D-15 1.00D-09 XBig12= 9.29D-05 1.47D-03. 44 vectors produced by pass 4 Test12= 6.07D-15 1.00D-09 XBig12= 6.17D-09 1.44D-05. 5 vectors produced by pass 5 Test12= 6.07D-15 1.00D-09 XBig12= 1.03D-12 1.44D-07. 2 vectors produced by pass 6 Test12= 6.07D-15 1.00D-09 XBig12= 2.80D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 447 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.941 13.101 117.260 0.259 0.027 93.071 237.059 30.293 220.916 0.544 0.085 151.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT945.900S 2017-06-21T06:30:52.000+02:00 -18.81862 -18.77281 -10.03806 -9.96384 -9.91868 -9.90931 -9.90267 -9.89754 -9.89173 -9.88688 -9.87756 -9.87754 -9.87703 -1.01998 -0.94749 -0.74724 -0.73154 -0.70400 -0.66517 -0.61059 -0.61017 -0.60165 -0.55534 -0.52320 -0.50295 -0.47055 -0.45178 -0.44073 -0.41573 -0.40977 -0.40101 -0.39314 -0.38640 -0.38043 -0.36832 -0.36196 -0.34840 -0.33866 -0.33137 -0.31611 -0.31381 -0.31214 -0.30652 -0.30487 -0.30154 -0.28558 -0.27101 -0.26858 -0.26391 -0.23975 -0.22153 -0.06368 -0.01719 0.06843 0.07350 0.07796 0.10450 0.10915 0.11366 0.11401 0.11909 0.12376 0.12963 0.13400 0.13919 0.14846 0.15987 0.16694 0.16977 0.17053 0.17288 0.17939 0.18659 0.18995 0.19303 0.20303 0.20472 0.21371 0.22417 0.22879 0.24154 0.25357 0.25543 0.25784 0.26550 0.26959 0.28538 0.28971 0.29198 0.29799 0.30708 0.31869 0.32209 0.33053 0.34835 0.35904 0.36160 0.37461 0.37668 0.38852 0.39030 0.39883 0.41558 0.42681 0.43647 0.44686 0.45762 0.48275 0.49052 0.49125 0.50681 0.50722 0.52549 0.53651 0.55628 0.57942 0.59693 0.63695 0.70004 0.70330 0.74181 0.79296 0.81155 0.81750 0.84021 0.86025 0.89147 0.90757 0.94679 0.95687 0.95893 0.97429 0.99757 1.00880 1.02569 1.04539 1.06511 1.06615 1.07996 1.09840 1.13388 1.13715 1.15544 1.16512 1.16978 1.19314 1.19795 1.23048 1.25829 1.26801 1.28345 1.29997 1.31621 1.39678 1.51493 1.64068 1.70236 22.36114 22.39631 22.50292 22.56328 22.63039 22.64287 22.64891 22.65369 22.67503 22.68289 22.69986 41.48646 41.52583 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.270803 -0.222494 0.329311 -0.403980 -0.395855 -0.732475 -0.723345 -0.732119 -0.370661 -0.527635 0.235573 0.049955 -0.573994 0.193718 0.193633 0.202744 0.202538 0.209496 0.214207 0.208763 0.209907 0.209986 0.209447 0.213659 0.208852 0.209549 0.216017 0.215310 0.251471 0.251601 0.256778 0.225886 0.234959 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 -0.270803 -0.222494 0.329311 -0.016629 0.009427 -0.100009 -0.094004 -0.100059 0.060665 -0.024562 0.235573 0.306732 -0.113149 0.00000 2.67159246e-01 -5.76427200e-01 5.06318193e-03 1.77940998e+02 1.31014151e+01 1.17259548e+02 2.58520462e-01 2.65516533e-02 9.30709439e+01 -6.8930 -5.0959 -0.0008 -0.0007 -0.0002 6.3131 16.2770 33.4535 48.8716 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2026 33.0501 48.8496 66.1820 94.5354 108.5301 131.4667 135.9014 154.8674 178.9926 204.9855 240.2888 247.9647 250.7637 303.9120 315.8813 359.4272 382.7653 397.3490 420.2151 468.8249 491.3105 532.0907 687.0074 695.6680 725.8162 736.3632 771.2950 819.9603 886.1390 900.3379 905.5684 923.0273 923.8968 933.5466 945.4851 970.5594 993.1305 1004.8005 1044.8491 1056.1517 1074.5693 1084.4919 1097.1877 1113.3596 1123.7928 1201.8943 1222.8037 1244.7278 1262.0251 1266.4069 1280.2032 1290.3369 1308.8323 1313.8717 1352.2689 1362.4158 1368.6888 1369.1730 1393.8772 1394.1828 1436.6764 1451.5970 1458.0501 1465.4138 1466.8983 1467.0493 1482.1203 1482.5479 1483.1944 1494.1668 1655.2014 1665.9722 2946.8896 2961.6266 2964.3101 2967.7933 2971.4529 2985.3446 2994.7691 2994.9792 3020.4895 3032.7044 3056.6470 3058.4564 3059.0336 3063.2648 3065.1045 3066.4609 3069.3480 3121.3112 3158.5829 3238.9413 4.3726 3.5102 3.9651 1.9126 2.6853 2.2406 1.8763 3.7514 2.6601 4.7397 1.1013 2.6830 1.1364 1.0626 3.3212 2.0659 2.6174 3.3911 2.0363 2.7917 3.0374 2.7703 2.6390 4.9082 1.5139 1.1080 3.5293 1.3136 3.4587 1.4965 2.3107 1.3918 1.6841 1.6265 1.2129 3.8183 1.1056 1.3348 1.7092 3.4010 2.4808 1.5303 2.4615 3.4898 2.6720 1.2791 1.9385 1.7351 1.8697 2.3077 1.4472 1.1697 1.0811 1.5058 1.2949 1.5333 1.5852 1.2317 1.2485 1.1909 1.1912 1.0838 1.0740 1.0518 1.0592 1.0686 1.0466 1.0606 1.0610 1.0963 1.0625 4.7788 10.2081 1.0584 1.0349 1.0349 1.0549 1.0397 1.0612 1.0962 1.0623 1.1004 1.1009 1.1003 1.0999 1.1009 1.1021 1.0988 1.0985 1.0981 1.0584 1.0999 1.1157 0.0003 0.0023 0.0056 0.0049 0.0141 0.0155 0.0191 0.0408 0.0376 0.0895 0.0273 0.0913 0.0412 0.0394 0.1807 0.1215 0.1992 0.2927 0.1894 0.2904 0.3933 0.3940 0.4402 1.3649 0.4317 0.3439 1.1275 0.4604 1.3701 0.6923 1.1036 0.6725 0.8454 0.8180 0.6228 2.0111 0.6136 0.7757 1.0167 2.1876 1.6304 1.0411 1.7057 2.4752 1.9515 0.9518 1.6498 1.5286 1.7067 2.1656 1.3675 1.1295 1.0605 1.5198 1.3171 1.6520 1.7336 1.3594 1.3789 1.3632 1.3642 1.3180 1.3334 1.3174 1.3402 1.3548 1.3271 1.3726 1.3740 1.4210 1.3976 7.7138 16.6928 5.4154 5.3483 5.3578 5.4742 5.4087 5.5724 5.7923 5.6141 5.9150 5.9655 6.0571 6.0619 6.0695 6.0932 6.0825 6.0857 6.0953 6.0755 6.4655 6.8959 0.5171 0.1921 0.2907 0.1564 0.0944 1.1762 0.2889 0.5066 8.6028 3.7003 0.0006 5.3560 0.0903 0.0113 6.4010 0.0383 2.1239 1.1374 0.0207 0.4819 1.2928 5.5993 1.5525 2.7000 4.9148 11.2015 1.5213 0.6324 13.3661 2.1771 6.4692 85.1695 0.8688 0.7888 0.0022 34.0765 44.6192 0.4409 2.6114 112.3776 2.0887 1.0857 2.2785 410.2340 201.4591 0.2300 8.5286 2.8050 76.8973 10.8608 0.5645 7.6934 0.1388 16.9353 4.3150 19.0511 16.3141 24.9445 24.4877 7.5452 5.4272 26.0251 0.6727 0.0119 0.2060 1.3376 0.7792 10.3243 14.4156 5.8965 30.6800 69.8170 198.6762 26.7935 36.0536 43.0472 23.6949 18.9636 6.7605 6.8316 36.5798 17.9138 7.6616 0.6049 1.4899 0.0528 123.5440 22.6729 96.6794 107.0969 0.8159 14.7976 9.4667 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 1 1 1 1 0.00 0.00 -0.10 0.00 0.00 0.34 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 -0.01 0.01 0.14 0.08 0.00 0.00 -0.14 -0.01 -0.14 0.08 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.20 0.00 0.08 -0.15 0.00 -0.08 -0.15 -0.01 -0.05 0.03 0.02 0.06 0.03 0.00 0.24 0.01 0.01 0.14 0.17 0.01 0.15 0.12 0.00 0.10 -0.22 -0.01 -0.10 -0.22 0.00 0.00 -0.10 -0.01 -0.14 0.17 -0.01 -0.15 0.12 -0.01 -0.24 0.01 0.00 0.03 -0.06 0.00 -0.04 -0.06 0.05 -0.01 0.00 -0.05 0.01 0.00 0.00 0.00 0.21 0.00 0.00 -0.13 0.00 0.00 -0.43 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.01 0.17 0.10 -0.02 -0.07 0.00 0.00 -0.12 -0.10 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