Gaussian 09 GINC-KIMIK2071 CBGUSER 000256910 EM64L-G09RevD.01 23-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 280.19019999999983 0 1 AuxInfo=1/0/N:17,16,20,21,14,13,18,19,11,9,7,5,12,15,6,8,10,22,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:34OO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s1s5s6;s6;s2s6;s7s9;s10;s5;s7;s12;s13;s14s16;s12;s15;s18;s19s20;s3s4s15;s9;s11;s13;s14;s16;s18;s17;s19;s20;s21;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25385.inp" -scrdir="/scratch/" chk=000256910.chk nprocshared=4 mem=3GB #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 000256910 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 5 5 5 6 6 6 7 7 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 8 33 10 22 34 22 7 8 13 8 9 10 11 14 11 23 12 24 15 18 16 25 17 26 19 22 17 27 29 20 28 21 30 21 31 32 1.3588 0.9988 1.2089 1.3798 0.9952 1.2063 1.4175 1.4429 1.4266 1.3903 1.4275 1.4843 1.4322 1.4312 1.3699 1.0932 1.5129 1.0882 1.4023 1.4023 1.3728 1.0922 1.3732 1.0894 1.4024 1.4884 1.4251 1.0887 1.0905 1.3976 1.0937 1.3975 1.0916 1.3981 1.0904 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 22 7 7 8 8 8 9 5 5 11 1 1 5 6 6 11 2 2 6 7 7 9 10 10 15 5 5 16 7 7 17 12 12 19 13 13 17 14 14 16 12 12 20 15 15 21 18 18 21 19 19 20 3 3 4 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 33 34 8 13 13 9 10 10 11 14 14 5 6 6 11 23 23 6 12 12 9 24 24 15 18 18 16 25 25 17 26 26 19 22 22 17 27 27 16 29 29 20 28 28 21 30 30 21 31 31 20 32 32 4 15 15 112.7125 112.4185 118.1304 119.563 122.3059 118.3677 121.8511 119.7365 119.5211 118.7908 121.6879 121.0285 117.1222 121.8396 121.4612 118.0793 120.4594 123.9199 119.8745 116.1266 120.6723 118.6094 120.7183 123.7298 117.0638 119.201 120.573 118.5549 120.8721 120.4674 118.5985 120.934 120.3836 121.6664 117.935 119.992 121.0584 118.9496 120.6137 120.7576 118.6287 120.4734 119.2535 120.2682 119.9183 119.8285 120.2526 120.0442 119.8674 120.0879 119.9672 119.8793 120.1533 119.6094 109.636 130.7154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 33 33 34 34 8 8 13 13 7 7 13 13 7 7 8 8 9 9 10 10 8 8 10 10 8 8 9 9 5 5 14 14 5 5 11 11 6 6 23 23 2 2 6 6 10 10 18 18 10 10 15 15 5 5 25 25 7 7 26 26 12 12 22 22 12 12 19 19 13 13 27 27 12 12 28 28 15 15 30 30 18 18 31 31 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 8 8 22 22 7 7 7 7 8 8 8 8 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 22 22 22 22 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 5 6 4 15 11 14 11 14 1 6 1 6 16 25 16 25 1 5 1 5 11 23 11 23 2 12 2 12 9 24 9 24 17 26 17 26 7 24 7 24 15 18 15 18 19 22 19 22 20 28 20 28 17 27 17 27 16 29 16 29 21 30 21 30 3 4 3 4 14 29 14 29 21 31 21 31 20 32 20 32 19 32 19 32 -2.5834 176.3063 -2.7792 179.2606 -0.5858 179.5673 179.7246 -0.1222 179.8917 1.0551 -0.4278 -179.2645 0.0824 -179.9099 -179.5936 0.4141 -179.6901 -0.8101 2.7523 -178.3677 0.0956 -179.9459 177.7064 -2.3351 43.7964 -139.4501 -133.7285 43.025 -0.0926 179.9897 179.7496 -0.1681 0.0559 -179.8399 -179.7875 0.3168 0.3536 -179.7304 -179.6039 0.312 -138.2454 40.8966 44.8614 -135.9967 -179.5278 1.9147 1.3475 -177.21 179.7736 -1.026 -1.0439 178.1566 0.0256 179.9894 -179.9823 -0.0185 0.052 -179.9326 179.9453 -0.0393 -0.7983 178.9112 177.812 -2.4784 -122.7838 59.5562 58.6248 -119.0353 -0.094 179.891 179.9415 -0.0736 0.1891 179.9577 -179.0032 0.7654 -0.0703 -179.9433 -179.7786 0.3484 0.3737 -179.7537 -179.3944 0.4782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 64044 LenC2= 10819 LenP2D= 35304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.90D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00648 0.01182 0.01607 0.01638 0.01687 0.01707 0.01729 0.01787 0.01887 0.01908 0.01930 0.01954 0.01970 0.01995 0.02050 0.02077 0.02080 0.02089 0.02097 0.02099 0.02105 0.02116 0.02130 0.02165 0.02180 0.02234 0.02268 0.03299 0.04446 0.05969 0.14588 0.15882 0.15911 0.15960 0.15998 0.15999 0.16000 0.16001 0.16008 0.16021 0.16218 0.16373 0.20189 0.21963 0.21997 0.22424 0.22578 0.22654 0.24020 0.24141 0.24437 0.24667 0.24788 0.24996 0.25044 0.25391 0.25785 0.27714 0.29679 0.32946 0.34377 0.34400 0.34558 0.34563 0.34754 0.34776 0.34809 0.34876 0.34964 0.35027 0.35420 0.36755 0.37458 0.38579 0.39130 0.39681 0.40603 0.41094 0.41646 0.42347 0.43349 0.45488 0.45669 0.45976 0.46755 0.47486 0.48309 0.48465 0.48965 0.49456 0.49796 0.50550 0.52862 0.83716 1.00617 RFO step: Lambda=-1.55499052D-07. 1 2 0.00077425 0.00000041 0.00000046 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.62687 1.87068 2.38935 2.65981 1.87986 2.36903 2.73540 2.73438 2.71124 2.67023 2.71391 2.82482 2.70767 2.70839 2.62847 2.06920 2.88281 2.06984 2.69898 2.67710 2.64038 2.07600 2.63853 2.07170 2.68374 2.81406 2.70161 2.06924 2.06971 2.66731 2.06863 2.66291 2.06594 2.67276 2.06996 2.06935 1.94353 1.89016 2.07491 2.07000 2.13826 2.06797 2.13367 2.08145 2.08303 2.07681 2.12333 2.11204 2.05936 2.11165 2.13012 2.06404 2.08894 2.15704 2.05891 2.06227 2.09841 2.08073 2.10403 2.18424 2.02766 2.07123 2.11415 2.11313 2.05565 2.11421 2.06804 2.10093 2.09288 2.10243 2.08491 2.09750 2.09474 2.09090 2.09356 2.10068 2.08893 2.11440 2.06500 2.10378 2.10524 2.06988 2.10792 2.09349 2.09138 2.09832 2.08854 2.09432 2.10018 2.11432 1.96165 2.20693 -0.21285 2.91160 0.01135 -3.10597 0.01558 -3.13131 -3.12001 0.01630 3.09756 -0.02638 -0.05029 3.10896 -0.01683 3.09973 3.13101 -0.03562 -3.10066 0.02380 0.05596 -3.10277 -0.01082 -3.13854 3.11621 -0.01151 0.55371 -2.69715 -2.57275 0.45958 -0.00299 3.13264 -3.13915 -0.00352 -0.00460 3.13949 3.13158 -0.00751 0.00047 -3.13508 3.12800 -0.00755 -2.23215 0.89856 1.01247 -2.14000 -3.12064 0.10407 0.03208 -3.02640 3.11964 -0.02492 -0.03209 3.10654 0.00530 3.13629 -3.11205 0.01894 -0.00713 -3.14121 3.13192 -0.00216 -0.00777 -3.13168 3.05154 -0.07236 -2.92660 0.24082 0.29773 -2.81804 0.00689 3.14102 -3.12412 0.01001 0.00739 -3.13481 -3.13117 0.00982 -0.01733 -3.14100 3.10619 -0.01748 0.01761 3.14122 -3.12337 0.00024 0.00002 0.00002 0.00011 -0.00007 -0.00002 -0.00009 -0.00002 0.00004 0.00001 -0.00004 0.00004 -0.00009 0.00001 0.00000 -0.00005 0.00001 -0.00007 0.00000 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00006 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00001 0.00000 0.00001 -0.00002 0.00006 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00007 0.00005 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00002 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 0.00000 -0.00004 0.00004 0.00000 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00005 -0.00010 -0.00003 -0.00002 0.00002 -0.00001 -0.00003 -0.00010 0.00002 -0.00025 0.00003 0.00001 -0.00003 0.00003 -0.00009 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00009 0.00003 0.00002 -0.00001 0.00000 -0.00006 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00006 0.00015 -0.00002 0.00003 -0.00001 -0.00002 0.00010 -0.00007 -0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00005 0.00000 -0.00003 0.00003 -0.00005 -0.00010 0.00014 0.00001 0.00001 -0.00002 -0.00016 0.00015 0.00001 -0.00002 -0.00010 0.00012 -0.00002 0.00002 0.00000 -0.00002 0.00019 -0.00015 0.00000 -0.00004 0.00004 0.00002 -0.00004 0.00002 0.00001 0.00007 -0.00008 -0.00001 0.00004 -0.00004 0.00002 -0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00006 0.00001 0.00005 -0.00070 -0.00053 0.00008 -0.00052 0.00005 0.00007 0.00002 0.00004 0.00002 -0.00016 0.00005 -0.00013 -0.00004 -0.00007 -0.00007 -0.00010 0.00002 0.00020 -0.00026 -0.00008 -0.00014 -0.00035 0.00013 -0.00008 -0.00012 -0.00019 -0.00040 -0.00047 0.00000 0.00014 -0.00001 0.00013 0.00000 0.00000 0.00002 0.00002 0.00004 -0.00010 0.00025 0.00011 0.00064 0.00037 0.00071 0.00044 -0.00039 -0.00064 -0.00012 -0.00037 0.00041 0.00052 0.00016 0.00027 0.00000 -0.00002 0.00003 0.00001 -0.00004 0.00001 -0.00004 0.00001 -0.00005 -0.00012 0.00022 0.00015 0.00109 0.00045 0.00083 0.00019 0.00004 -0.00001 0.00006 0.00002 -0.00004 -0.00005 -0.00015 -0.00016 0.00018 0.00026 0.00025 0.00033 -0.00013 -0.00021 -0.00012 -0.00020 0.00007 0.00003 0.00017 -0.00013 -0.00003 -0.00005 -0.00003 0.00010 0.00004 -0.00002 0.00013 -0.00015 0.00000 -0.00003 -0.00008 -0.00001 -0.00020 -0.00001 -0.00005 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00010 0.00001 -0.00008 0.00000 0.00000 -0.00005 -0.00002 -0.00007 -0.00003 0.00000 0.00000 -0.00001 0.00008 0.00013 -0.00002 -0.00004 0.00005 -0.00009 0.00021 -0.00012 0.00000 0.00000 0.00000 -0.00009 0.00004 0.00004 0.00005 -0.00005 0.00000 -0.00007 -0.00017 0.00025 0.00001 -0.00003 0.00002 -0.00014 0.00014 0.00000 0.00004 -0.00010 0.00006 0.00001 0.00002 -0.00003 -0.00003 0.00001 -0.00001 -0.00004 0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00006 0.00003 0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00007 0.00011 -0.00005 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0.00002 0.00000 -0.00001 0.00001 0.00028 -0.00004 -0.00001 0.00004 -0.00011 0.00030 -0.00019 -0.00002 -0.00001 0.00004 -0.00012 0.00002 0.00009 0.00006 -0.00008 0.00002 -0.00012 -0.00026 0.00039 0.00002 -0.00002 0.00000 -0.00031 0.00029 0.00001 0.00002 -0.00020 0.00018 -0.00001 0.00004 -0.00003 -0.00005 0.00020 -0.00016 -0.00004 -0.00001 0.00004 0.00005 -0.00005 0.00000 0.00003 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00003 -0.00005 0.00002 -0.00003 0.00004 -0.00001 -0.00013 0.00012 0.00001 -0.00177 -0.00212 0.00007 -0.00014 0.00012 0.00012 0.00008 0.00008 -0.00056 -0.00020 -0.00051 -0.00015 -0.00007 -0.00027 -0.00011 -0.00031 0.00054 0.00019 0.00016 -0.00019 -0.00011 -0.00022 0.00026 0.00015 0.00033 0.00037 -0.00005 -0.00001 -0.00004 0.00005 -0.00005 0.00004 -0.00005 -0.00002 -0.00004 -0.00001 0.00004 -0.00005 0.00015 0.00005 -0.00013 -0.00025 -0.00017 -0.00029 -0.00040 -0.00026 -0.00028 -0.00014 0.00050 0.00051 0.00038 0.00039 0.00002 -0.00006 0.00022 0.00014 -0.00001 -0.00002 -0.00003 -0.00004 0.00000 -0.00016 -0.00012 -0.00028 0.00085 0.00062 0.00098 0.00076 0.00002 0.00003 0.00010 0.00011 -0.00022 -0.00024 -0.00023 -0.00025 0.00017 0.00024 0.00033 0.00041 -0.00006 -0.00014 -0.00004 -0.00011 2.62697 1.87074 2.38956 2.65958 1.87979 2.36896 2.73540 2.73447 2.71125 2.67011 2.71406 2.82442 2.70770 2.70836 2.62836 2.06922 2.88253 2.06984 2.69891 2.67711 2.64035 2.07597 2.63852 2.07167 2.68393 2.81411 2.70154 2.06923 2.06971 2.66719 2.06863 2.66286 2.06588 2.67277 2.06996 2.06934 1.94354 1.89044 2.07487 2.07000 2.13830 2.06786 2.13397 2.08126 2.08301 2.07680 2.12337 2.11192 2.05938 2.11175 2.13018 2.06396 2.08897 2.15692 2.05864 2.06266 2.09842 2.08071 2.10404 2.18394 2.02796 2.07124 2.11417 2.11293 2.05582 2.11420 2.06807 2.10090 2.09284 2.10263 2.08475 2.09746 2.09473 2.09094 2.09360 2.10063 2.08893 2.11444 2.06501 2.10374 2.10525 2.06989 2.10791 2.09351 2.09133 2.09834 2.08852 2.09436 2.10017 2.11419 1.96178 2.20693 -0.21463 2.90948 0.01142 -3.10611 0.01569 -3.13118 -3.11993 0.01638 3.09700 -0.02658 -0.05080 3.10880 -0.01690 3.09946 3.13089 -0.03594 -3.10011 0.02399 0.05612 -3.10296 -0.01093 -3.13876 3.11647 -0.01136 0.55404 -2.69678 -2.57280 0.45956 -0.00303 3.13269 -3.13920 -0.00347 -0.00464 3.13947 3.13154 -0.00753 0.00051 -3.13513 3.12815 -0.00750 -2.23228 0.89831 1.01230 -2.14029 -3.12104 0.10381 0.03181 -3.02653 3.12015 -0.02440 -0.03170 3.10693 0.00532 3.13623 -3.11183 0.01908 -0.00713 -3.14122 3.13189 -0.00220 -0.00777 -3.13183 3.05142 -0.07264 -2.92576 0.24144 0.29871 -2.81728 0.00691 3.14105 -3.12402 0.01012 0.00717 -3.13505 -3.13140 0.00957 -0.01716 -3.14076 3.10652 -0.01708 0.01755 3.14109 -3.12341 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000022 0.003590 0.000774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.205430e-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 R33 R34 R35 R36 1 1 2 3 3 4 5 5 5 6 6 6 7 7 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 8 33 10 22 34 22 7 8 13 8 9 10 11 14 11 23 12 24 15 18 16 25 17 26 19 22 17 27 29 20 28 21 30 21 31 32 1.3901 0.9899 1.2644 1.4075 0.9948 1.2536 1.4475 1.447 1.4347 1.413 1.4361 1.4948 1.4328 1.4332 1.3909 1.095 1.5255 1.0953 1.4282 1.4167 1.3972 1.0986 1.3963 1.0963 1.4202 1.4891 1.4296 1.095 1.0952 1.4115 1.0947 1.4092 1.0932 1.4144 1.0954 1.0951 -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|-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 = -0.0001|-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 = 0.0001|-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 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 8 22 7 7 8 8 8 9 5 5 11 1 1 5 6 6 11 2 2 6 7 7 9 10 10 15 5 5 16 7 7 17 12 12 19 13 13 17 14 14 16 12 12 20 15 15 21 18 18 21 19 19 20 3 3 4 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 33 34 8 13 13 9 10 10 11 14 14 5 6 6 11 23 23 6 12 12 9 24 24 15 18 18 16 25 25 17 26 26 19 22 22 17 27 27 16 29 29 20 28 28 21 30 30 21 31 31 20 32 32 4 15 15 111.3558 108.2984 118.8834 118.6025 122.5131 118.486 122.2501 119.2584 119.349 118.9925 121.6578 121.011 117.9926 120.9889 122.0468 118.2609 119.6876 123.5894 117.9666 118.1594 120.23 119.2169 120.5523 125.148 116.1765 118.6727 121.1318 121.0734 117.7799 121.1355 118.4898 120.3745 119.9134 120.4602 119.4565 120.1776 120.0197 119.7999 119.9519 120.3599 119.6869 121.1464 118.3157 120.5377 120.6214 118.5957 120.775 119.9479 119.8272 120.2249 119.6646 119.9957 120.3316 121.1414 112.3944 126.4476 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 33 33 34 34 8 8 13 13 7 7 13 13 7 7 8 8 9 9 10 10 8 8 10 10 8 8 9 9 5 5 14 14 5 5 11 11 6 6 23 23 2 2 6 6 10 10 18 18 10 10 15 15 5 5 25 25 7 7 26 26 12 12 22 22 12 12 19 19 13 13 27 27 12 12 28 28 15 15 30 30 18 18 31 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 8 8 22 22 7 7 7 7 8 8 8 8 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 22 22 22 22 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 5 6 4 15 11 14 11 14 1 6 1 6 16 25 16 25 1 5 1 5 11 23 11 23 2 12 2 12 9 24 9 24 17 26 17 26 7 24 7 24 15 18 15 18 19 22 19 22 20 28 20 28 17 27 17 27 16 29 16 29 21 30 21 30 3 4 3 4 14 29 14 29 21 31 21 31 20 32 20 32 19 32 19 -12.1957 166.8223 0.6501 -177.9589 0.8924 -179.4106 -178.7632 0.9338 177.4771 -1.5114 -2.8815 178.1301 -0.9641 177.6013 179.3935 -2.0411 -177.6545 1.3637 3.2061 -177.7757 -0.6198 -179.8251 178.546 -0.6593 31.7254 -154.5351 -147.4076 26.3319 -0.1712 179.4871 -179.8598 -0.2016 -0.2633 179.8798 179.4264 -0.4305 0.0268 -179.6269 179.2211 -0.4326 -127.893 51.4837 58.0104 -122.6129 -178.7994 5.9627 1.8382 -173.3997 178.7425 -1.4276 -1.8384 177.9915 0.3039 179.6963 -178.3073 1.085 -0.4084 -179.9778 179.4458 -0.1236 -0.4453 -179.4318 174.8406 -4.146 -167.6821 13.7979 17.0584 -161.4616 0.3948 179.9672 -178.9989 0.5735 0.4236 -179.6113 -179.4026 0.5626 -0.9928 -179.966 177.9715 -1.0017 1.0091 179.9788 -178.9559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:17,16,20,21,14,13,18,19,11,9,7,5,12,15,6,8,10,22,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:34OO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s1s5s6;s6;s2s6;s7s9;s10;s5;s7;s12;s13;s14s16;s12;s15;s18;s19s20;s3s4s15;s9;s11;s13;s14;s16;s18;s17;s19;s20;s21;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.829012 0.000000 4.969500 5.155692 0.000000 3.519638 4.114523 2.236879 0.000000 2.439214 4.408677 4.601728 4.155688 0.000000 2.345653 2.380585 3.586864 3.183743 2.476216 0.000000 3.706058 5.100125 4.415075 4.674004 1.417463 2.845594 0.000000 1.358848 3.009639 4.207545 3.369976 1.442903 1.390338 2.453522 0.000000 3.647545 3.532904 3.351116 3.845325 2.830009 1.427531 2.435054 2.420104 0.000000 2.794209 1.208889 4.006353 3.285802 3.846428 1.484301 4.329094 2.512817 2.518527 0.000000 4.161680 4.722074 3.800783 4.524938 2.461923 2.440431 1.432208 2.803627 1.369881 3.784602 0.000000 4.105743 2.360522 3.466909 3.197355 4.945730 2.543529 5.178672 3.741114 3.015147 1.512853 4.347243 0.000000 2.906094 5.404520 5.677520 4.966516 1.426626 3.785999 2.457616 2.513463 4.256456 5.026168 3.765389 6.197215 0.000000 4.889848 6.507098 5.383780 5.815628 2.451887 4.276751 1.431234 3.761943 3.748604 5.760267 2.500633 6.573397 2.810665 0.000000 4.592806 3.557554 2.345064 2.452067 5.157140 3.099450 5.281312 4.146303 3.335791 2.571211 4.466337 1.402288 6.367900 6.576436 0.000000 4.277952 6.699455 6.421790 6.013164 2.431476 4.907684 2.824682 3.762183 5.081335 6.251829 4.256716 7.351608 1.372785 2.431034 7.428696 0.000000 5.109306 7.175206 6.288865 6.384293 2.810808 5.103534 2.434608 4.253194 4.869638 6.560881 3.750286 7.511378 2.423095 1.373232 7.516457 1.425115 0.000000 5.234172 2.873739 4.627715 4.520952 6.158743 3.687063 6.319053 4.936267 3.995898 2.487083 5.351871 1.402288 7.432064 7.704611 2.418997 8.588061 8.704884 0.000000 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1.264389 4.433797 2.874982 3.873900 1.494828 4.368179 2.546645 2.528930 0.000000 4.238022 4.850543 5.133872 4.357300 2.486248 2.473263 1.432840 2.848843 1.390924 3.821320 0.000000 4.304537 2.394783 3.728123 2.978363 5.053310 2.591153 5.242140 3.866896 2.977441 1.525519 4.352491 0.000000 2.934979 5.412024 7.030747 5.241368 1.434724 3.812811 2.478340 2.526626 4.277255 5.072413 3.786645 6.352073 0.000000 4.950420 6.597779 6.889125 5.903053 2.482039 4.307494 1.433220 3.798046 3.766962 5.801340 2.502552 6.638927 2.829115 0.000000 4.976628 3.586159 2.407422 2.450973 5.494999 3.285111 5.541283 4.468759 3.396949 2.622157 4.604025 1.428238 6.785312 6.849057 0.000000 4.331345 6.746126 7.886708 6.326692 2.466477 4.955470 2.851131 3.801458 5.118029 6.318244 4.283822 7.512166 1.397228 2.446749 7.855644 0.000000 5.177179 7.261480 7.822294 6.614085 2.857661 5.157645 2.464359 4.304267 4.912705 6.628959 3.779234 7.637476 2.450372 1.396252 7.883822 1.429630 0.000000 5.344672 2.936231 4.850980 4.373033 6.128550 3.649048 6.243100 4.949927 3.876498 2.498173 5.240245 1.416662 7.437825 7.618518 2.447122 8.589010 8.670109 0.000000 6.390536 4.770699 2.750394 3.675465 6.820642 4.611319 6.710018 5.854908 4.485380 3.902553 5.622633 2.465726 8.142056 7.950373 1.420176 9.155377 9.070033 2.816494 0.000000 6.676501 4.302907 5.029169 5.156789 7.335897 4.874876 7.296313 6.225761 4.857321 3.819830 6.152009 2.463266 8.687654 8.617662 2.832626 9.785979 9.755879 1.411477 2.441096 0.000000 7.124611 5.064191 4.157485 4.878358 7.634560 5.267386 7.497752 6.607886 5.109976 4.372363 6.314436 2.850325 8.997729 8.762348 2.457913 10.038104 9.932981 2.446607 1.409153 1.414363 0.000000 4.580418 4.033957 1.407513 1.253637 5.000156 3.295015 5.135094 4.123506 3.517735 3.064412 4.463027 2.532541 6.150660 6.351781 1.489139 7.167741 7.255405 3.815536 2.512853 4.318037 3.810788 0.000000 4.578435 3.879532 4.243832 3.815930 3.938083 2.179590 3.440868 3.431822 1.094973 2.706620 2.154589 2.590150 5.372070 4.653701 2.943880 6.187192 5.887163 3.252456 3.778147 4.024353 4.243771 3.443708 0.000000 5.333211 5.777027 5.484651 5.126134 3.476220 3.465621 2.187430 3.944150 2.164080 4.692656 1.095313 4.976638 4.662526 2.732483 5.094968 4.919670 4.123515 5.733632 5.905026 6.462491 6.533256 5.033933 2.490029 0.000000 2.645611 5.339736 7.433585 5.431427 2.211857 4.198478 3.485885 2.793728 4.952740 5.236394 4.691011 6.619092 1.098573 3.926688 7.120979 2.142410 3.432099 7.695115 8.522012 9.001304 9.367601 6.467710 6.031472 5.639840 0.000000 5.910276 7.298477 7.139095 6.478767 3.469152 4.935520 2.180583 4.669865 4.104654 6.399634 2.720267 7.052415 3.925380 1.096294 7.174792 3.445408 2.167806 7.955293 8.138296 8.830234 8.907931 6.751166 4.806325 2.490430 5.022894 0.000000 4.987665 7.551305 8.797936 7.169961 3.457572 5.930593 3.946050 4.687596 6.187886 7.231789 5.378704 8.481802 2.163823 3.434963 8.833870 1.094995 2.190620 9.565831 10.156234 10.792574 11.058090 8.088387 7.264538 5.997169 2.457253 4.346427 0.000000 5.286320 2.705002 5.828134 5.048076 6.188763 3.803725 6.395932 4.990674 4.165005 2.640322 5.492213 2.162498 7.432789 7.767570 3.432671 8.606646 8.756659 1.094672 3.911011 2.181908 3.442467 4.688117 3.670041 6.038334 7.625559 8.153951 9.547836 0.000000 6.248114 8.351940 8.692683 7.610190 3.952854 6.227534 3.457981 5.399502 5.888701 7.706824 4.666706 8.677038 3.437344 2.166777 8.877029 2.189600 1.095244 9.695225 10.019534 10.745645 10.889727 8.222469 6.812658 4.827304 4.323607 2.504163 2.516261 9.787406 0.000000 7.046138 5.689482 2.356591 3.928314 7.358407 5.342156 7.183512 6.496304 5.134900 4.784426 6.125317 3.447189 8.639286 8.334522 2.167560 9.582694 9.445040 3.909394 1.093246 3.438184 2.181148 2.698048 4.475444 6.324631 9.047167 8.466972 10.570132 5.003728 10.347851 0.000000 7.514166 4.993378 6.095672 6.231481 8.199031 5.749594 8.139873 7.091239 5.706640 4.672916 6.972249 3.450831 9.545426 9.442791 3.927956 10.639884 10.594988 2.174888 3.435865 1.095378 2.181756 5.412783 4.840579 7.226881 9.847719 9.621272 11.644939 2.512538 11.574408 4.348757 0.000000 8.213457 6.133929 4.784193 5.817609 8.669999 6.335305 8.458592 7.681427 6.086039 5.467077 7.225303 3.945373 10.042898 9.675991 3.448699 11.049171 10.883028 3.441010 2.174339 2.182629 1.095053 4.684763 5.162766 7.338451 10.437341 9.747008 12.079318 4.351688 11.810715 2.516059 2.518778 0.000000 0.989921 3.743856 6.377684 4.143812 2.526488 3.236234 3.954314 1.978504 4.415595 3.837760 4.702799 5.246263 2.479703 4.921808 5.810858 3.834324 4.883038 6.325631 7.230270 7.644705 8.038839 5.238750 5.367225 5.782939 1.903317 5.959053 4.327374 6.274745 5.900557 7.812777 8.497168 9.120973 0.000000 5.843760 5.888199 0.994777 2.371672 5.894720 4.844595 5.884263 5.373544 4.844903 4.936265 5.376486 4.472640 6.849385 6.815245 3.258523 7.638674 7.621750 5.694135 3.730305 5.974327 5.139361 1.962111 4.852747 5.764404 7.220475 7.110230 8.481676 6.619659 8.450447 3.297807 7.050593 5.759794 6.261304 0.000000 0.5962384 0.1708815 0.1627412 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= 238 238 238 238 238 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 64044 LenC2= 10703 LenP2D= 34667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.09D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 238 238 238 238 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -992.366779950571 -992.486048696794 -0.119268746223 -992.580746702419 -0.094698005625 -991.845483791560 0.735262910859 -992.682751893007 -0.837268101448 -992.729666355028 -0.046914462021 -992.744568852983 -0.014902497955 -992.745441143866 -0.000872290883 -992.745613952604 -0.000172808738 -992.745624014943 -0.000010062339 -992.745743533083 -0.000119518140 -992.745749994369 -0.000006461286 -992.745748118267 0.000001876102 -992.745750463113 -0.000002344846 -992.745750489459 -0.000000026346 -992.745750491373 -0.000000001914 -992.745750491612 -0.000000000238 -992.745750491625 -0.000000000013 -992.745750491658 -0.000000000033 -992.745750492 19 9.891288165104e+02 -5.716949227393e+03 2.035433732684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.24163275e-01 -8.39934705e-01 1.36234635e+00 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.005584963 0.027942482 -0.010102668 0.001191696 0.031697219 -0.073475406 -0.001090519 -0.023996691 0.019975558 0.024107766 0.065912975 -0.016820941 -0.005941045 0.008188263 -0.006914524 0.000951366 -0.007516956 0.004009856 -0.000673190 -0.015196770 0.007195590 0.011440086 -0.004852219 0.004848804 -0.015491390 0.001315175 -0.005336708 -0.005877394 -0.027389711 0.063249380 0.014648639 -0.006125360 0.008323986 0.004853370 0.002163427 -0.008722763 -0.015412242 0.004171575 -0.008569733 -0.012767035 -0.008819319 -0.001492046 0.004106798 0.003193013 0.006031250 0.014472395 -0.000255367 0.006657751 0.015430671 0.007057611 0.003602959 -0.002148559 -0.001486026 -0.010122881 -0.002666817 0.000089166 0.008736949 -0.006237691 -0.004245748 -0.008943553 -0.009448311 -0.002197915 0.005943669 -0.016197117 -0.043993234 0.009383874 -0.000687925 -0.001089955 0.000528092 0.000041993 -0.004464957 0.001931645 0.005530874 0.004961928 -0.000117015 0.000289872 -0.003994977 0.002005663 0.002849899 0.003285996 -0.000308402 0.001677819 0.000188735 -0.000399899 0.002514620 -0.001537634 0.001816364 0.000025538 0.000693525 0.001782881 -0.002282188 -0.001779230 -0.001831063 -0.003159565 -0.000831932 0.001425027 -0.008454111 -0.004482289 -0.001313416 -0.001183267 0.003395200 -0.002978280 0.073475406 0.015301527 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -992.764479475810 -992.764512963352 -0.000033487543 -992.764505908450 0.000007054902 -992.764513754618 -0.000007846168 -992.764513934803 -0.000000180185 -992.764513965344 -0.000000030541 -992.764513966327 -0.000000000983 -992.764513966371 -0.000000000044 -992.764513966442 -0.000000000071 -992.764513966 9 9.879866565905e+02 -5.640068291961e+03 1.997862089310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.56096 0.90392 0.90629 0.81999 0.13701 0.18483 0.24977 1.17439 0.81374 0.75458 0.47058 0.88575 0.79800 0.90269 -0.02195 0.13976 -0.16824 1.17436 0.81404 0.74871 0.54034 0.90957 0.89385 0.81420 0.03890 0.18359 0.23478 1.17438 0.81398 0.75310 0.55478 0.90588 0.90816 0.79845 0.08486 0.20839 0.22459 1.17432 0.81382 0.75053 0.48520 0.89033 0.83155 0.89167 -0.02556 0.14089 -0.06525 1.17440 0.81412 0.75344 0.54044 0.92493 0.88666 0.79417 0.12637 0.07674 0.18173 1.17441 0.81413 0.75501 0.53551 0.92843 0.88144 0.79442 0.11234 0.03972 0.20370 1.17440 0.81400 0.75574 0.55239 0.87392 0.79433 0.94026 0.07271 0.18367 0.20503 1.17440 0.81397 0.75505 0.57112 0.87375 0.78093 0.94987 0.08720 0.17330 0.15575 1.17443 0.81411 0.75825 0.53342 0.88192 0.79311 0.92213 0.09282 0.20719 0.05011 1.17441 0.81413 0.75535 0.54275 0.89900 0.79971 0.90728 0.16203 0.19618 -0.02733 1.17462 0.81373 0.80181 0.28272 0.80832 0.81536 0.81762 0.15473 0.15512 0.10301 0.51504 0.23431 0.51526 0.24478 0.51820 0.28893 0.51560 0.24003 0.51575 0.25138 0.51233 0.21614 0.51555 0.25193 0.51124 0.20908 0.51477 0.24716 0.51479 0.24807 0.48418 0.15920 0.47219 0.14238 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.367594 -0.176876 -0.437985 -0.227089 0.216618 0.234911 0.429979 0.002200 -0.348714 0.018060 -0.497571 0.250684 -0.352331 -0.426567 0.112494 -0.273005 -0.239113 -0.366449 -0.335337 -0.227497 -0.223506 0.072976 0.250648 0.239961 0.192876 0.244372 0.232875 0.271528 0.232514 0.279681 0.238065 0.237147 0.356616 0.385428 0.00000 4.43527229e-01 -1.01128374e+00 1.29392344e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1273 -2.5704 3.2888 4.3237 -95.3479 -120.2862 -126.1803 12.5316 0.9157 5.5494 18.5902 -6.3481 -12.2422 12.5316 0.9157 5.5494 6.9265 31.8738 62.3809 20.1875 -4.0870 15.4806 -24.4772 1.6391 17.5444 -40.7065 -6077.0671 -1011.7111 -1211.6449 112.2344 -38.5510 -133.3054 12.3231 -210.0126 167.5687 -1205.8738 -1355.9121 -380.0233 -14.1922 -62.8345 -55.9127 0 -992.764514 8.376E-9 4.495E-5 13.8213901,-4.719649,-9.1017412,9.316915,0.6807858,4.1258689 C01 [X(C18H12O4)] 0.4435272 -1.0112837 1.2939234 @ 0.000009712 -0.000002184 -0.000025624 -0.000010246 0.000051396 -0.000097151 0.000086780 0.000058390 -0.000058557 -0.000056454 -0.000063189 0.000037783 0.000027220 -0.000010360 0.000000491 -0.000029943 0.000147882 -0.000097454 0.000012906 0.000019105 -0.000001188 -0.000072717 -0.000069382 0.000002738 0.000049214 -0.000052039 0.000048881 0.000011590 -0.000139280 0.000235463 -0.000054155 0.000008101 -0.000027643 0.000010034 0.000022987 -0.000069942 0.000059759 0.000004450 0.000020641 0.000006346 0.000001399 0.000004308 0.000100902 0.000012642 -0.000042897 -0.000008024 -0.000002724 -0.000000259 -0.000017851 0.000011573 -0.000019256 -0.000039620 -0.000020729 0.000019858 -0.000075948 -0.000026969 0.000007032 0.000026816 0.000009092 -0.000004650 0.000008827 0.000001446 0.000024893 -0.000006516 0.000039158 0.000037068 -0.000008830 0.000004417 0.000000170 0.000005122 0.000003831 0.000000270 -0.000022663 -0.000011213 -0.000009253 0.000005006 0.000008369 -0.000004462 -0.000003465 -0.000000353 -0.000002928 0.000000295 -0.000008594 0.000003813 -0.000000543 0.000005176 -0.000002789 0.000012539 -0.000008958 -0.000011118 -0.000000143 0.000004097 -0.000000335 0.000002367 -0.000000331 -0.000001802 -0.000005939 0.000027049 0.000025218 -0.000022378 -0.000024255 0.000008682 280.19019999999983 AuxInfo=1/0/N:17,16,20,21,14,13,18,19,11,9,7,5,12,15,6,8,10,22,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:34OO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s1s5s6;s6;s2s6;s7s9;s10;s5;s7;s12;s13;s14s16;s12;s15;s18;s19s20;s3s4s15;s9;s11;s13;s14;s16;s18;s17;s19;s20;s21;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000256910 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:17,16,20,21,14,13,18,19,11,9,7,5,12,15,6,8,10,22,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:34OO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s1s5s6;s6;s2s6;s7s9;s10;s5;s7;s12;s13;s14s16;s12;s15;s18;s19s20;s3s4s15;s9;s11;s13;s14;s16;s18;s17;s19;s20;s21;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26136.inp" -scrdir="/scratch/" chk=000256910-Freq.chk nprocshared=4 mem=3GB #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 000256910 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000053 0.090299 0.029486 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.292666e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1661.4549915782 244 576 244 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:17,16,20,21,14,13,18,19,11,9,7,5,12,15,6,8,10,22,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:34OO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s1s5s6;s6;s2s6;s7s9;s10;s5;s7;s12;s13;s14s16;s12;s15;s18;s19s20;s3s4s15;s9;s11;s13;s14;s16;s18;s17;s19;s20;s21;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.785684 0.000000 5.820232 5.436560 0.000000 3.596306 3.671030 2.318995 0.000000 2.469537 4.431286 5.927492 4.256247 0.000000 2.402668 2.434025 4.507018 2.918453 2.489137 0.000000 3.773056 5.189438 5.850876 4.686381 1.447514 2.874426 0.000000 1.390079 3.014800 5.278099 3.350967 1.446972 1.413027 2.492479 0.000000 3.709581 3.645700 4.426887 3.523966 2.843232 1.436139 2.448368 2.448443 0.000000 2.864220 1.264389 4.433797 2.874982 3.873899 1.494829 4.368178 2.546645 2.528930 0.000000 4.238022 4.850543 5.133873 4.357300 2.486248 2.473263 1.432839 2.848843 1.390924 3.821320 0.000000 4.304537 2.394783 3.728124 2.978363 5.053309 2.591153 5.242140 3.866896 2.977441 1.525519 4.352491 0.000000 2.934979 5.412024 7.030746 5.241368 1.434724 3.812811 2.478340 2.526626 4.277255 5.072413 3.786645 6.352074 0.000000 4.950420 6.597779 6.889125 5.903053 2.482039 4.307493 1.433220 3.798046 3.766961 5.801340 2.502551 6.638927 2.829115 0.000000 4.976628 3.586159 2.407423 2.450973 5.494999 3.285111 5.541284 4.468759 3.396950 2.622157 4.604026 1.428238 6.785312 6.849057 0.000000 4.331344 6.746126 7.886708 6.326692 2.466478 4.955470 2.851131 3.801458 5.118029 6.318244 4.283822 7.512167 1.397228 2.446749 7.855644 0.000000 5.177179 7.261480 7.822294 6.614085 2.857662 5.157645 2.464360 4.304267 4.912705 6.628959 3.779234 7.637476 2.450373 1.396252 7.883822 1.429630 0.000000 5.344672 2.936231 4.850980 4.373033 6.128550 3.649049 6.243101 4.949927 3.876498 2.498173 5.240245 1.416662 7.437825 7.618518 2.447122 8.589011 8.670110 0.000000 6.390537 4.770699 2.750395 3.675466 6.820642 4.611319 6.710018 5.854908 4.485379 3.902552 5.622633 2.465726 8.142056 7.950373 1.420176 9.155377 9.070033 2.816495 0.000000 6.676502 4.302907 5.029170 5.156789 7.335898 4.874876 7.296313 6.225762 4.857322 3.819830 6.152010 2.463266 8.687654 8.617663 2.832627 9.785979 9.755880 1.411478 2.441096 0.000000 7.124612 5.064191 4.157485 4.878358 7.634560 5.267387 7.497751 6.607886 5.109976 4.372363 6.314437 2.850325 8.997730 8.762348 2.457912 10.038104 9.932982 2.446608 1.409153 1.414363 0.000000 4.580417 4.033957 1.407513 1.253637 5.000156 3.295014 5.135094 4.123506 3.517735 3.064411 4.463026 2.532541 6.150660 6.351781 1.489139 7.167741 7.255405 3.815536 2.512853 4.318037 3.810788 0.000000 4.578436 3.879532 4.243832 3.815930 3.938083 2.179589 3.440868 3.431823 1.094973 2.706620 2.154589 2.590150 5.372070 4.653701 2.943880 6.187192 5.887163 3.252456 3.778146 4.024354 4.243771 3.443707 0.000000 5.333211 5.777027 5.484651 5.126134 3.476220 3.465621 2.187430 3.944149 2.164080 4.692655 1.095313 4.976638 4.662526 2.732483 5.094968 4.919670 4.123515 5.733632 5.905025 6.462491 6.533256 5.033933 2.490029 0.000000 2.645611 5.339736 7.433585 5.431427 2.211857 4.198478 3.485885 2.793728 4.952740 5.236394 4.691012 6.619092 1.098573 3.926689 7.120979 2.142411 3.432100 7.695115 8.522012 9.001304 9.367601 6.467710 6.031472 5.639840 0.000000 5.910276 7.298477 7.139095 6.478767 3.469152 4.935520 2.180583 4.669864 4.104654 6.399635 2.720267 7.052415 3.925380 1.096294 7.174793 3.445408 2.167806 7.955293 8.138296 8.830234 8.907931 6.751166 4.806325 2.490430 5.022894 0.000000 4.987664 7.551305 8.797936 7.169961 3.457572 5.930593 3.946050 4.687596 6.187886 7.231789 5.378704 8.481802 2.163823 3.434963 8.833870 1.094995 2.190620 9.565831 10.156234 10.792574 11.058090 8.088387 7.264538 5.997169 2.457253 4.346427 0.000000 5.286320 2.705002 5.828134 5.048077 6.188763 3.803726 6.395932 4.990675 4.165005 2.640322 5.492213 2.162498 7.432790 7.767570 3.432671 8.606646 8.756660 1.094672 3.911011 2.181908 3.442467 4.688117 3.670041 6.038334 7.625559 8.153952 9.547836 0.000000 6.248114 8.351940 8.692683 7.610190 3.952854 6.227534 3.457981 5.399501 5.888701 7.706825 4.666705 8.677038 3.437344 2.166777 8.877030 2.189600 1.095243 9.695225 10.019534 10.745645 10.889727 8.222469 6.812658 4.827305 4.323608 2.504163 2.516261 9.787406 0.000000 7.046138 5.689482 2.356591 3.928315 7.358407 5.342156 7.183512 6.496304 5.134900 4.784426 6.125318 3.447190 8.639287 8.334523 2.167561 9.582695 9.445041 3.909394 1.093247 3.438184 2.181147 2.698048 4.475444 6.324631 9.047168 8.466973 10.570132 5.003728 10.347851 0.000000 7.514167 4.993378 6.095673 6.231482 8.199031 5.749595 8.139873 7.091239 5.706641 4.672916 6.972249 3.450831 9.545427 9.442792 3.927956 10.639885 10.594989 2.174888 3.435865 1.095378 2.181757 5.412783 4.840579 7.226881 9.847719 9.621273 11.644939 2.512538 11.574409 4.348757 0.000000 8.213457 6.133929 4.784194 5.817609 8.669999 6.335305 8.458592 7.681427 6.086040 5.467077 7.225304 3.945373 10.042898 9.675992 3.448699 11.049171 10.883029 3.441010 2.174339 2.182628 1.095053 4.684763 5.162766 7.338451 10.437341 9.747008 12.079318 4.351688 11.810715 2.516059 2.518779 0.000000 0.989921 3.743856 6.377684 4.143812 2.526487 3.236234 3.954314 1.978504 4.415595 3.837761 4.702798 5.246263 2.479703 4.921808 5.810859 3.834323 4.883038 6.325631 7.230270 7.644705 8.038840 5.238750 5.367226 5.782939 1.903316 5.959053 4.327373 6.274746 5.900556 7.812777 8.497169 9.120973 0.000000 5.843760 5.888199 0.994777 2.371673 5.894721 4.844595 5.884264 5.373544 4.844903 4.936265 5.376487 4.472641 6.849385 6.815245 3.258524 7.638674 7.621750 5.694135 3.730305 5.974328 5.139362 1.962112 4.852747 5.764404 7.220476 7.110231 8.481676 6.619660 8.450447 3.297807 7.050594 5.759795 6.261304 0.000000 C18H12O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:17,16,20,21,14,13,18,19,11,9,7,5,12,15,6,8,10,22,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:34OO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s1s5s6;s6;s2s6;s7s9;s10;s5;s7;s12;s13;s14s16;s12;s15;s18;s19s20;s3s4s15;s9;s11;s13;s14;s16;s18;s17;s19;s20;s21;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5962384 0.1708815 0.1627412 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 64044 LenC2= 10703 LenP2D= 34667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.09D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 238 238 238 238 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -992.392032791450 -992.472513737050 -0.080480945599 -992.460222370685 0.012291366364 -991.085102481824 1.375119888861 -991.085301101459 -0.000198619635 -991.084409473859 0.000891627600 -989.876258493172 1.208150980687 -987.815835315722 2.060423177450 -992.367425300862 -4.551589985141 -991.500180492539 0.867244808323 -992.702836450690 -1.202655958151 -992.733124002470 -0.030287551780 -992.761982537098 -0.028858534628 -992.763844734781 -0.001862197683 -992.764426496548 -0.000581761767 -992.764474080898 -0.000047584349 -992.764478635736 -0.000004554839 -992.764479807249 -0.000001171513 -992.764480054083 -0.000000246834 -992.764480094882 -0.000000040799 -992.764480100376 -0.000000005494 -992.764480100786 -0.000000000410 -992.764480101009 -0.000000000224 -992.764480101068 -0.000000000058 -992.764480101182 -0.000000000115 -992.764480101 25 9.879868474965e+02 -5.640068381492e+03 1.997862062316e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 8.66D+02 1.10D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.83D+02 1.95D+00. 102 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 1.03D+00 1.15D-01. 102 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 5.83D-04 1.60D-03. 90 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.74D-07 2.68D-05. 20 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.43D-11 1.85D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 4.18D-15 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 521 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.976 -11.352 179.391 35.993 13.479 151.385 609.209 -21.552 418.255 103.709 67.237 314.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4642.600S 2018-02-23T15:12:22.000+01:00 -18.81386 -18.79828 -18.76999 -18.74652 -10.04261 -9.98757 -9.98213 -9.94243 -9.93565 -9.93148 -9.92946 -9.92745 -9.92627 -9.92564 -9.92526 -9.92284 -9.92031 -9.91965 -9.91924 -9.91743 -9.91534 -9.90805 -1.01965 -0.98292 -0.94226 -0.93841 -0.80458 -0.80024 -0.75972 -0.71549 -0.70915 -0.70520 -0.68868 -0.66387 -0.62021 -0.59973 -0.57746 -0.56661 -0.55487 -0.54784 -0.51160 -0.50938 -0.48681 -0.47094 -0.45219 -0.44207 -0.42742 -0.42313 -0.41633 -0.41242 -0.40334 -0.40053 -0.39619 -0.39258 -0.37934 -0.37601 -0.36050 -0.35188 -0.34608 -0.34069 -0.33399 -0.33083 -0.32811 -0.32158 -0.31580 -0.30817 -0.30086 -0.29006 -0.27893 -0.24843 -0.24728 -0.24543 -0.23930 -0.22961 -0.19316 -0.19003 -0.10381 -0.08671 -0.07177 -0.05477 -0.02593 -0.00864 -0.00509 0.02475 0.03580 0.05064 0.09184 0.09421 0.09914 0.10514 0.11203 0.12276 0.12433 0.12653 0.12978 0.14245 0.14483 0.14832 0.15542 0.17336 0.17832 0.18316 0.19127 0.20162 0.21002 0.21616 0.21797 0.22436 0.23114 0.23857 0.24917 0.25257 0.26145 0.26502 0.26813 0.27768 0.28453 0.28761 0.29481 0.30288 0.31176 0.31879 0.32583 0.33404 0.33949 0.34287 0.34668 0.35133 0.35268 0.35757 0.36705 0.37125 0.37195 0.37541 0.37720 0.38121 0.38917 0.39130 0.39547 0.39740 0.40701 0.41194 0.41766 0.41976 0.42719 0.43672 0.44337 0.45209 0.46106 0.46638 0.48022 0.48854 0.49433 0.50263 0.51143 0.52293 0.52969 0.54088 0.55518 0.56607 0.57294 0.58125 0.58428 0.59877 0.61003 0.61867 0.62257 0.63211 0.65234 0.65726 0.67167 0.67939 0.70305 0.70951 0.72346 0.72576 0.74644 0.75559 0.77475 0.79328 0.81033 0.81576 0.82030 0.83477 0.85557 0.88395 0.90512 0.90919 0.92030 0.92490 0.92858 0.94711 0.95636 0.96731 0.99052 0.99459 0.99673 1.01997 1.02826 1.03579 1.05779 1.08513 1.11964 1.13263 1.14376 1.15012 1.15782 1.18500 1.19543 1.21806 1.22392 1.24191 1.24924 1.30075 1.32291 1.44199 1.46492 1.46685 1.61917 1.68106 1.71378 1.78538 22.23976 22.38142 22.47075 22.48498 22.55287 22.56024 22.56137 22.57296 22.58760 22.63058 22.66386 22.67591 22.68138 22.69577 22.74321 22.75931 22.76935 22.78812 41.46025 41.51603 41.54018 41.57740 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.367534 -0.176834 -0.437984 -0.227137 0.216618 0.235037 0.430046 0.001953 -0.348680 0.017850 -0.497538 0.250754 -0.352327 -0.426571 0.112354 -0.272993 -0.239128 -0.366457 -0.335294 -0.227481 -0.223468 0.073105 0.250654 0.239938 0.192897 0.244368 0.232881 0.271540 0.232515 0.279693 0.238042 0.237136 0.356623 0.385423 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O C C C C C C C C C C C C C C C C C C -0.010912 -0.176834 -0.052561 -0.227137 0.216618 0.235037 0.430046 0.001953 -0.098026 0.017850 -0.257600 0.250754 -0.159430 -0.182203 0.112354 -0.040112 -0.006613 -0.094918 -0.055600 0.010561 0.013669 0.073105 0.00000 4.52571620e-01 -1.55226524e+00 -5.29154184e-01 3.27975938e+02 -1.13519239e+01 1.79391400e+02 3.59926744e+01 1.34790787e+01 1.51384857e+02 -8.6077 -4.0802 -0.0007 -0.0005 0.0002 2.4857 19.7021 31.6859 47.4426 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6088 31.6378 47.4363 60.3132 93.6634 105.3138 124.9564 134.8003 174.8853 207.3705 233.8806 237.3131 278.3631 290.2066 317.3634 330.8674 379.2118 389.2675 409.0966 422.7617 469.5800 475.5786 498.5358 517.8447 552.6115 566.7060 579.3139 590.1708 599.0777 600.3842 652.8727 666.4010 687.5401 703.6237 721.3536 747.5316 760.1564 785.4740 791.1185 792.7278 811.6633 826.1934 864.0073 872.9724 902.1753 948.3005 962.3487 969.0177 977.6277 990.8630 998.5362 1005.2128 1031.8150 1044.0939 1079.8023 1102.4331 1138.7785 1160.7394 1163.0686 1171.1136 1178.4856 1183.8070 1237.0881 1246.7934 1266.7282 1272.7398 1286.2798 1315.7760 1348.2132 1379.0437 1410.9310 1424.0853 1426.7461 1432.3409 1464.0712 1472.3697 1511.5533 1554.3980 1572.7020 1584.7597 1600.6944 1604.2009 1633.7024 1638.6516 3095.1529 3126.8706 3132.3008 3136.4173 3144.8437 3151.9822 3155.6950 3165.0089 3165.4264 3180.4762 3528.6504 3563.2743 6.8389 5.2299 6.3157 9.2429 5.5776 4.7161 4.8209 5.8890 6.8140 5.2900 5.6854 5.0202 2.0778 5.3100 3.1080 4.1186 7.6314 5.9228 3.2665 2.6589 5.5362 4.7706 4.6637 5.1663 6.6099 3.3390 4.4276 1.3340 4.5009 5.9299 5.0311 5.4608 3.9383 5.5691 2.4975 1.6964 3.6165 2.5357 3.6989 2.0344 2.2682 2.4327 4.7676 1.7417 1.4676 1.3719 3.7944 1.4379 1.4407 1.3590 4.9348 1.3711 2.3723 2.3212 3.3046 2.1014 1.6149 1.6389 1.5847 1.5003 1.0709 1.2246 2.1431 2.2851 1.7405 1.5687 2.1186 2.5721 3.6683 10.9254 2.4108 2.5995 3.5687 3.5143 2.6567 2.6192 3.5588 10.3651 6.8924 7.9148 6.1244 6.0391 6.7384 8.7402 1.0881 1.0873 1.0867 1.0863 1.0933 1.0910 1.0971 1.1000 1.0967 1.0974 1.0642 1.0653 0.0015 0.0031 0.0084 0.0198 0.0288 0.0308 0.0444 0.0630 0.1228 0.1340 0.1832 0.1666 0.0949 0.2635 0.1844 0.2656 0.6466 0.5288 0.3221 0.2800 0.7193 0.6357 0.6829 0.8163 1.1893 0.6318 0.8755 0.2738 0.9517 1.2594 1.2635 1.4288 1.0969 1.6245 0.7657 0.5585 1.2313 0.9218 1.3640 0.7532 0.8804 0.9784 2.0969 0.7820 0.7038 0.7269 2.0704 0.7955 0.8113 0.7861 2.8990 0.8163 1.4881 1.4909 2.2702 1.5048 1.2339 1.3010 1.2631 1.2124 0.8763 1.0111 1.9324 2.0929 1.6455 1.4972 2.0652 2.6237 3.9286 12.2418 2.8276 3.1061 4.2801 4.2480 3.3552 3.3455 4.7907 14.7553 10.0441 11.7117 9.2454 9.1568 10.5962 13.8275 6.1415 6.2636 6.2819 6.2958 6.3707 6.3864 6.4372 6.4921 6.4745 6.5403 7.8070 7.9690 1.2953 0.7408 2.9256 0.2965 6.0971 0.7873 0.8730 1.4448 0.3887 0.6161 3.2687 2.0304 48.6269 23.7602 29.0631 11.0625 13.3650 5.0574 7.6200 25.3425 2.4909 24.7994 11.9942 5.5963 3.4887 7.3183 46.0035 75.0093 23.9687 11.1106 5.3321 5.6715 46.1721 2.3490 64.6194 70.1064 29.4706 29.1165 7.4029 17.8940 42.1855 17.6953 9.0331 16.2263 1.0663 4.2082 65.9637 3.3391 9.4656 0.3795 225.5164 4.9308 15.7111 5.4806 75.5039 64.1224 73.6885 38.1042 45.7414 15.1549 0.0419 5.2996 8.9668 193.3588 29.9112 6.7547 98.3258 69.1823 85.0298 9.6306 0.1096 1.5012 11.9899 3.9297 31.5278 4.9079 19.6931 213.3424 14.5209 52.1870 26.6029 11.2358 18.7826 265.9425 13.9453 0.7377 2.3273 2.6630 21.8884 10.5544 15.1024 36.0237 11.7316 12.0236 42.3619 23.9964 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 0.03 -0.04 0.00 0.09 -0.19 0.29 -0.08 -0.22 0.09 0.02 -0.05 -0.04 -0.01 0.03 -0.02 0.04 -0.06 -0.03 -0.02 0.04 -0.04 0.02 -0.03 -0.01 0.03 -0.05 -0.02 0.06 -0.10 -0.02 0.00 -0.01 -0.02 0.04 0.00 -0.06 -0.05 0.08 -0.04 -0.06 0.10 0.07 0.01 -0.02 -0.07 -0.09 0.14 -0.06 -0.10 0.14 -0.11 0.05 0.10 0.06 -0.02 0.04 -0.12 0.03 0.17 -0.03 -0.01 0.14 0.15 -0.01 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