Gaussian 09 GINC-KIMIK2024 CBGUSER 000252342 EM64L-G09RevD.01 7-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 272.16819999999984 0 1 AuxInfo=1/0/N:12,14,13,15,16,18,17,19,10,11,6,7,8,9,20,21,2,4,3,5,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35OOOO1O1C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s6;s7;s6;s7;s6;s7;s8s12;s9s13;s8s14;s9s15;s2s4s10;s3s5s11;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29885.inp" -scrdir="/scratch/" chk=000252342.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252342 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 16 16 16 16 16 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 1 1 15.9949146 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 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 0 0 0 0 0 0 0 0 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 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 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 19 8 9 20 34 21 35 20 21 10 12 14 11 13 15 16 18 17 19 20 22 23 21 24 25 16 26 17 27 18 28 19 29 30 31 32 33 1.3951 1.3951 1.3769 0.9948 1.3769 0.9949 1.2072 1.2072 1.5032 1.4045 1.4048 1.5032 1.4045 1.4048 1.403 1.3998 1.403 1.3998 1.5024 1.1165 1.1155 1.5024 1.1165 1.1155 1.3941 1.0903 1.3941 1.0903 1.3947 1.0948 1.3947 1.0948 1.0884 1.0884 1.0888 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 20 21 10 10 12 11 11 13 1 1 16 1 1 17 6 6 6 20 20 22 7 7 7 21 21 24 6 6 16 7 7 17 6 6 18 7 7 19 8 8 12 9 9 13 8 8 14 9 9 15 2 2 4 3 3 5 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 9 34 35 12 14 14 13 15 15 16 18 18 17 19 19 20 22 23 22 23 23 21 24 25 24 25 25 16 26 26 17 27 27 18 28 28 19 29 29 12 30 30 13 31 31 14 32 32 15 33 33 4 10 10 5 11 11 119.7889 112.9271 112.927 119.8086 120.1336 120.0475 119.8028 120.139 120.0477 113.6244 123.7465 122.4599 113.6351 123.7328 122.4618 111.7593 109.7015 111.3574 108.6477 109.8851 105.2532 111.7692 109.6948 111.3551 108.6485 109.8797 105.2565 120.3783 120.2598 119.3613 120.3783 120.2601 119.3611 120.5312 119.7173 119.7474 120.5306 119.7193 119.746 118.3482 119.9555 121.6959 118.3473 119.9564 121.6959 118.2341 121.0578 120.7053 118.2336 121.0554 120.7082 119.9144 109.5277 130.5411 119.9146 109.5289 130.5397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 34 34 35 35 12 12 12 14 14 14 10 10 14 14 10 10 12 12 13 13 13 15 15 15 11 11 15 15 11 11 13 13 1 1 18 18 1 1 16 16 1 1 19 19 1 1 17 17 6 6 22 22 23 23 7 7 24 24 25 25 6 6 26 26 7 7 27 27 6 6 28 28 7 7 29 29 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 9 9 20 20 21 21 10 10 10 10 10 10 12 12 12 12 14 14 14 14 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 18 17 19 4 10 5 11 20 22 23 20 22 23 16 26 16 26 18 28 18 28 21 24 25 21 24 25 17 27 17 27 19 29 19 29 12 30 12 30 14 32 14 32 13 31 13 31 15 33 15 33 2 4 2 4 2 4 3 5 3 5 3 5 8 30 8 30 9 31 9 31 8 32 8 32 9 33 9 33 149.6377 -34.995 149.4813 -35.1671 1.1369 179.7996 1.1351 179.7983 -126.8512 112.5774 -3.5311 54.3186 -66.2528 177.6387 -178.7657 1.5076 0.0655 -179.6611 178.5536 -2.191 -0.2737 178.9816 -126.9766 112.4491 -3.6579 54.2017 -66.3726 177.5203 -178.7631 1.5106 0.0597 -179.6666 178.5518 -2.1872 -0.2671 178.9939 175.2251 -4.5462 -0.2096 -179.9809 -174.9608 4.4345 0.0078 179.4031 175.2101 -4.5586 -0.2084 -179.9771 -174.9445 4.4498 0.0075 179.4017 123.7295 -57.7959 -115.0863 63.3884 -0.4203 178.0544 123.7163 -57.8085 -115.101 63.3742 -0.4336 178.0416 0.1698 179.9369 179.8989 -0.334 0.1717 179.9362 179.9005 -0.3351 0.2348 -179.1627 -179.0204 1.5821 0.2311 -179.1653 -179.0297 1.5739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 9625 LenP2D= 30803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.07D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00093 0.00723 0.00734 0.01502 0.01532 0.01756 0.01971 0.01996 0.02006 0.02028 0.02047 0.02051 0.02079 0.02086 0.02088 0.02092 0.02102 0.02110 0.02113 0.02124 0.02127 0.02129 0.02130 0.02333 0.03201 0.04041 0.04120 0.05216 0.05308 0.06048 0.06589 0.09794 0.09843 0.12894 0.13149 0.15274 0.15597 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16029 0.16254 0.21000 0.21395 0.22000 0.22318 0.22363 0.22974 0.23022 0.23992 0.24205 0.24493 0.24913 0.24998 0.25000 0.25020 0.25728 0.26547 0.31896 0.31929 0.32025 0.32060 0.32112 0.32126 0.32247 0.33672 0.34268 0.34467 0.34557 0.34779 0.34845 0.34954 0.34994 0.35518 0.35837 0.41446 0.41574 0.41795 0.41918 0.44947 0.44977 0.45223 0.45390 0.45793 0.46439 0.46562 0.46565 0.47500 0.48300 0.48606 0.49017 0.49670 0.52049 0.88792 1.01309 RFO step: Lambda=-2.01715231D-08. 1 2 3 0.00804465 0.00003431 0.00000000 0.00002143 0.00000012 0.00000012 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 A57 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 2.67909 2.67909 2.64947 1.88287 2.64947 1.88287 2.36272 2.36272 2.89144 2.67649 2.68053 2.89144 2.67649 2.68053 2.66629 2.67423 2.66629 2.67423 2.87585 2.08847 2.08003 2.87585 2.08847 2.08003 2.66681 2.07110 2.66682 2.07110 2.66438 2.07081 2.66438 2.07081 2.06707 2.06707 2.06782 2.06782 2.11537 1.90726 1.90726 2.10524 2.10511 2.07282 2.10524 2.10510 2.07282 2.02422 2.14872 2.10726 2.02422 2.14871 2.10726 1.94150 1.92042 1.92971 1.86746 1.90550 1.89773 1.94149 1.92042 1.92971 1.86746 1.90550 1.89773 2.11028 2.08968 2.08321 2.11028 2.08968 2.08321 2.11206 2.08607 2.08504 2.11206 2.08607 2.08504 2.08361 2.07830 2.12126 2.08361 2.07830 2.12127 2.08031 2.10236 2.10045 2.08031 2.10236 2.10045 2.13233 1.94440 2.20634 2.13233 1.94440 2.20634 2.59959 -0.62464 2.59948 -0.62477 0.02508 -3.10091 0.02509 -3.10091 -2.00974 2.20707 0.11051 1.13757 -0.92881 -3.02536 -3.13728 0.00910 -0.00130 -3.13810 3.13490 -0.01176 -0.00108 3.13545 -2.00954 2.20727 0.11071 1.13776 -0.92861 -3.02518 -3.13729 0.00909 -0.00130 -3.13811 3.13490 -0.01174 -0.00109 3.13546 3.06615 -0.07198 0.00508 -3.13304 -3.06255 0.06662 -0.00740 3.12177 3.06613 -0.07198 0.00509 -3.13303 -3.06254 0.06662 -0.00741 3.12176 1.80904 -1.31615 -2.37616 0.78184 -0.32528 2.83272 1.80895 -1.31623 -2.37625 0.78175 -0.32537 2.83263 -0.00068 3.13735 3.13614 -0.00901 -0.00068 3.13735 3.13615 -0.00901 0.00538 -3.12381 -3.13116 0.02285 0.00539 -3.12379 -3.13116 0.02285 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 -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 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 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 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00006 0.00016 0.00001 0.00016 0.00001 -0.00014 -0.00014 -0.00008 0.00001 0.00000 -0.00008 0.00001 -0.00001 0.00003 0.00003 0.00003 0.00003 0.00020 -0.00009 -0.00001 0.00021 -0.00009 -0.00001 -0.00004 0.00000 -0.00005 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00030 0.00008 0.00009 0.00011 -0.00011 0.00000 0.00011 -0.00011 0.00000 -0.00018 0.00016 0.00001 -0.00019 0.00018 0.00001 -0.00041 0.00016 0.00010 0.00009 -0.00009 0.00015 -0.00041 0.00016 0.00010 0.00009 -0.00008 0.00015 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00004 0.00003 0.00002 -0.00005 0.00004 0.00002 -0.00006 0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00003 -0.00005 0.00007 -0.00001 -0.00005 0.00007 -0.00002 0.00010 -0.00019 0.00009 0.00010 -0.00020 0.00010 0.00086 0.00084 0.00109 0.00109 0.00002 0.00017 0.00003 0.00014 0.00745 0.00750 0.00714 0.00674 0.00679 0.00643 -0.00067 -0.00063 0.00002 0.00007 0.00062 0.00064 -0.00008 -0.00006 0.00760 0.00765 0.00729 0.00688 0.00693 0.00657 -0.00068 -0.00063 0.00003 0.00007 0.00062 0.00064 -0.00008 -0.00007 0.00000 0.00003 0.00001 0.00004 -0.00004 -0.00013 -0.00007 -0.00015 0.00001 0.00004 0.00001 0.00003 -0.00005 -0.00014 -0.00006 -0.00015 -0.00067 -0.00051 -0.00065 -0.00049 -0.00047 -0.00031 -0.00054 -0.00043 -0.00053 -0.00042 -0.00035 -0.00024 0.00001 -0.00002 -0.00004 -0.00006 0.00001 -0.00002 -0.00004 -0.00006 0.00010 0.00019 0.00008 0.00017 0.00010 0.00019 0.00009 0.00017 0.00000 0.00000 -0.00009 -0.00001 -0.00009 -0.00001 0.00004 0.00004 0.00004 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00002 -0.00004 -0.00001 0.00001 0.00002 0.00005 -0.00002 -0.00004 -0.00001 0.00002 0.00001 0.00005 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00008 0.00004 0.00004 -0.00009 0.00012 0.00009 0.00012 0.00009 0.00003 0.00002 0.00001 0.00004 0.00003 0.00006 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0.00002 -0.00043 0.00012 0.00009 0.00010 -0.00007 0.00020 -0.00043 0.00012 0.00010 0.00010 -0.00008 0.00020 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00005 0.00006 -0.00001 -0.00006 0.00007 -0.00001 0.00014 -0.00015 0.00001 0.00014 -0.00015 0.00001 0.00098 0.00094 0.00121 0.00118 0.00005 0.00019 0.00004 0.00018 0.00748 0.00755 0.00717 0.00690 0.00697 0.00658 -0.00062 -0.00060 -0.00004 -0.00002 0.00053 0.00060 -0.00005 0.00002 0.00763 0.00769 0.00731 0.00704 0.00710 0.00672 -0.00062 -0.00060 -0.00004 -0.00002 0.00053 0.00059 -0.00005 0.00001 -0.00004 0.00004 -0.00001 0.00008 -0.00002 -0.00017 -0.00008 -0.00023 -0.00003 0.00005 -0.00002 0.00007 -0.00003 -0.00019 -0.00007 -0.00023 -0.00060 -0.00045 -0.00064 -0.00049 -0.00038 -0.00023 -0.00050 -0.00035 -0.00054 -0.00039 -0.00029 -0.00014 0.00007 -0.00002 0.00005 -0.00004 0.00007 -0.00002 0.00005 -0.00004 0.00011 0.00026 0.00004 0.00019 0.00011 0.00026 0.00004 0.00019 2.67904 2.67904 2.64954 1.88287 2.64955 1.88287 2.36263 2.36262 2.89140 2.67650 2.68053 2.89140 2.67650 2.68053 2.66629 2.67427 2.66630 2.67427 2.87603 2.08838 2.08001 2.87604 2.08837 2.08001 2.66679 2.07110 2.66679 2.07110 2.66438 2.07081 2.66438 2.07081 2.06708 2.06708 2.06782 2.06782 2.11566 1.90734 1.90735 2.10536 2.10499 2.07283 2.10536 2.10498 2.07283 2.02400 2.14890 2.10728 2.02400 2.14891 2.10728 1.94107 1.92054 1.92980 1.86756 1.90543 1.89793 1.94106 1.92054 1.92981 1.86756 1.90542 1.89793 2.11027 2.08968 2.08323 2.11027 2.08968 2.08323 2.11209 2.08607 2.08502 2.11209 2.08607 2.08501 2.08362 2.07827 2.12129 2.08362 2.07827 2.12129 2.08026 2.10242 2.10044 2.08026 2.10243 2.10043 2.13247 1.94425 2.20635 2.13247 1.94424 2.20635 2.60057 -0.62370 2.60069 -0.62359 0.02513 -3.10072 0.02513 -3.10072 -2.00226 2.21462 0.11768 1.14447 -0.92184 -3.01878 -3.13790 0.00850 -0.00134 -3.13813 3.13543 -0.01116 -0.00113 3.13547 -2.00192 2.21496 0.11801 1.14479 -0.92151 -3.01846 -3.13791 0.00849 -0.00134 -3.13813 3.13543 -0.01115 -0.00114 3.13547 3.06610 -0.07194 0.00507 -3.13297 -3.06257 0.06645 -0.00747 3.12154 3.06610 -0.07193 0.00507 -3.13296 -3.06257 0.06644 -0.00748 3.12153 1.80844 -1.31659 -2.37680 0.78135 -0.32567 2.83248 1.80845 -1.31658 -2.37679 0.78136 -0.32566 2.83249 -0.00061 3.13734 3.13619 -0.00905 -0.00061 3.13733 3.13620 -0.00905 0.00548 -3.12355 -3.13112 0.02303 0.00550 -3.12353 -3.13112 0.02304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.033732 0.008049 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -2.503972e-08 Optimization completed on the basis of negligible forces. -- 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 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 19 8 9 20 34 21 35 20 21 10 12 14 11 13 15 16 18 17 19 20 22 23 21 24 25 16 26 17 27 18 28 19 29 30 31 32 33 1.4177 1.4177 1.402 0.9964 1.402 0.9964 1.2503 1.2503 1.5301 1.4163 1.4185 1.5301 1.4163 1.4185 1.4109 1.4151 1.4109 1.4151 1.5218 1.1052 1.1007 1.5218 1.1052 1.1007 1.4112 1.096 1.4112 1.096 1.4099 1.0958 1.4099 1.0958 1.0938 1.0938 1.0942 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 8 20 21 10 10 12 11 11 13 1 1 16 1 1 17 6 6 6 20 20 22 7 7 7 21 21 24 6 6 16 7 7 17 6 6 18 7 7 19 8 8 12 9 9 13 8 8 14 9 9 15 2 2 4 3 3 5 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 9 34 35 12 14 14 13 15 15 16 18 18 17 19 19 20 22 23 22 23 23 21 24 25 24 25 25 16 26 26 17 27 27 18 28 28 19 29 29 12 30 30 13 31 31 14 32 32 15 33 33 4 10 10 5 11 11 121.202 109.2779 109.278 120.6215 120.6138 118.7639 120.6216 120.6135 118.7641 115.9791 123.1125 120.737 115.9795 123.112 120.737 111.2398 110.032 110.5642 106.9976 109.1768 108.7318 111.2392 110.0321 110.5644 106.9975 109.1769 108.7321 120.9103 119.7299 119.3592 120.9103 119.7298 119.3594 121.0123 119.5231 119.464 121.0122 119.5231 119.464 119.3822 119.078 121.5395 119.3822 119.0779 121.5396 119.193 120.4563 120.3468 119.1931 120.4564 120.3466 122.1734 111.4059 126.4138 122.1735 111.4057 126.4139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 34 34 35 35 12 12 12 14 14 14 10 10 14 14 10 10 12 12 13 13 13 15 15 15 11 11 15 15 11 11 13 13 1 1 18 18 1 1 16 16 1 1 19 19 1 1 17 17 6 6 22 22 23 23 7 7 24 24 25 25 6 6 26 26 7 7 27 27 6 6 28 28 7 7 29 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 9 9 20 20 21 21 10 10 10 10 10 10 12 12 12 12 14 14 14 14 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 16 18 17 19 4 10 5 11 20 22 23 20 22 23 16 26 16 26 18 28 18 28 21 24 25 21 24 25 17 27 17 27 19 29 19 29 12 30 12 30 14 32 14 32 13 31 13 31 15 33 15 33 2 4 2 4 2 4 3 5 3 5 3 5 8 30 8 30 9 31 9 31 8 32 8 32 9 33 9 148.9456 -35.7894 148.9394 -35.7966 1.4372 -177.6693 1.4373 -177.6688 -115.1496 126.4556 6.332 65.1779 -53.2169 -173.3405 -179.7529 0.5215 -0.0745 -179.8001 179.6164 -0.6736 -0.062 179.648 -115.1384 126.4672 6.343 65.1887 -53.2057 -173.3298 -179.7535 0.5206 -0.0747 -179.8005 179.6166 -0.6728 -0.0623 179.6484 175.6772 -4.1241 0.2911 -179.5101 -175.471 3.8171 -0.4237 178.8643 175.6765 -4.1244 0.2915 -179.5094 -175.4707 3.8173 -0.4245 178.8634 103.6505 -75.4097 -136.1437 44.7962 -18.6372 162.3027 103.6453 -75.4146 -136.1491 44.791 -18.6423 162.2978 -0.039 179.7572 179.6876 -0.5162 -0.0389 179.7569 179.688 -0.5162 0.308 -178.9809 -179.4021 1.309 0.3087 -178.98 -179.4021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 272.16819999999984 AuxInfo=1/0/N:12,14,13,15,16,18,17,19,10,11,6,7,8,9,20,21,2,4,3,5,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35OOOO1O1C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s6;s7;s6;s7;s6;s7;s8s12;s9s13;s8s14;s9s15;s2s4s10;s3s5s11;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.355720 0.000000 7.356000 12.447106 0.000000 6.604451 2.238531 10.745080 0.000000 6.605048 10.747908 2.238524 9.117012 0.000000 4.159399 3.463437 10.125080 3.084770 8.823816 0.000000 4.159440 10.127115 3.463471 8.823216 3.085042 7.496311 0.000000 1.395088 5.995728 8.073316 5.279551 7.063101 2.770631 5.076413 0.000000 1.395147 8.074105 5.995803 7.062543 5.280088 5.076432 2.770610 2.413840 0.000000 5.660934 2.352935 11.372438 2.464209 9.983552 1.503204 8.901036 4.273639 6.560864 0.000000 5.660988 11.375066 2.352937 9.983086 2.464204 8.901136 1.503225 6.560901 4.273637 10.267868 0.000000 3.626298 4.264572 10.349875 4.361309 9.127843 1.404483 7.396295 2.401952 4.773329 2.516186 8.858668 0.000000 3.626429 10.350708 4.265658 9.126892 4.362420 7.395536 1.404487 4.772943 2.401928 8.857718 2.516134 7.157254 0.000000 3.705386 4.240821 8.891661 3.060295 7.634367 1.404801 6.505810 2.398245 4.325348 2.520578 7.855357 2.433493 6.484968 0.000000 3.705336 8.894523 4.239883 7.634241 3.059654 6.506696 1.404801 4.325748 2.398239 7.856260 2.520664 6.486402 2.433500 5.539142 0.000000 2.341683 5.504029 9.408580 5.325438 8.331409 2.428241 6.285826 1.403015 3.581772 3.800687 7.771932 1.394083 5.939111 2.812921 5.503997 0.000000 2.341856 9.408705 5.504922 8.330424 5.326554 6.284907 2.428252 3.581248 1.402992 7.770857 3.800669 5.938762 1.394093 5.502644 2.812934 4.683308 0.000000 2.464793 5.488331 7.759724 4.317215 6.646138 2.430898 5.199171 1.399757 2.953738 3.805395 6.595077 2.816606 5.101058 1.394691 4.338044 2.456794 4.110843 0.000000 2.464685 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AuxInfo=1/0/N:12,14,13,15,16,18,17,19,10,11,6,7,8,9,20,21,2,4,3,5,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35OOOO1O1C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s6;s7;s6;s7;s6;s7;s8s12;s9s13;s8s14;s9s15;s2s4s10;s3s5s11;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.169893 0.000000 7.169780 12.288134 0.000000 6.848116 2.322889 10.897698 0.000000 6.848153 10.897807 2.322890 9.565615 0.000000 4.244709 3.363538 10.003734 3.204115 9.118381 0.000000 4.244708 10.003812 3.363480 9.118332 3.204143 7.633300 0.000000 1.417714 5.816403 7.919263 5.502895 7.340862 2.831075 5.183511 0.000000 1.417714 7.919362 5.816299 7.340818 5.502930 5.183512 2.831074 2.470289 0.000000 5.774160 2.416435 11.267376 2.477542 10.279258 1.530085 9.051374 4.361154 6.691073 0.000000 5.774157 11.267441 2.416434 10.279202 2.477544 9.051370 1.530083 6.691070 4.361152 10.426229 0.000000 3.699177 4.006667 10.232592 4.444380 9.429470 1.416340 7.527362 2.436416 4.865936 2.560251 9.009171 0.000000 3.699181 10.232661 4.006467 9.429368 4.444327 7.527334 1.416340 4.865922 2.436417 9.009141 2.560252 7.287711 0.000000 3.757402 4.242365 8.735232 3.304210 7.897914 1.418477 6.617243 2.436576 4.404426 2.561986 7.979112 2.439592 6.581364 0.000000 3.757399 8.735333 4.242413 7.897935 3.304352 6.617279 1.418477 4.404443 2.436577 7.979159 2.561981 6.581420 2.439593 5.635109 0.000000 2.398563 5.227185 9.285310 5.459536 8.629095 2.459891 6.410836 1.410939 3.659049 3.862436 7.921264 1.411217 6.062033 2.824040 5.589572 0.000000 2.398568 9.285385 5.226993 8.628989 5.459503 6.410801 2.459891 3.659030 1.410939 7.921227 3.862436 6.062019 1.411218 5.589518 2.824041 4.795972 0.000000 2.490888 5.412067 7.592852 4.573595 6.912234 2.461872 5.307358 1.415141 3.016722 3.863541 6.720441 2.826644 5.187418 1.409928 4.431106 2.456496 4.180585 0.000000 2.490883 7.592970 5.412071 6.912271 4.573712 5.307405 2.461870 3.016748 1.415142 6.720498 3.863536 5.187475 2.826644 4.431128 1.409928 4.180638 2.456496 3.190399 0.000000 6.512638 1.402040 11.369531 1.250298 10.111748 2.518782 9.282495 5.115588 7.215021 1.521834 10.549719 3.580914 9.468089 3.147936 8.075343 4.771214 8.530293 4.453806 6.942634 0.000000 6.512617 11.369593 1.402041 10.111696 1.250298 9.282489 2.518773 7.215007 5.115569 10.549721 1.521835 9.468116 3.580822 8.075289 3.148015 8.530323 4.771137 6.942566 4.453855 10.555046 0.000000 6.233648 3.219336 11.423809 2.704307 10.563948 2.172798 9.438989 4.850458 7.123248 1.105170 10.794957 3.314355 9.341236 2.823583 8.444064 4.518519 8.260730 4.168645 7.226155 2.126198 10.819892 0.000000 6.229539 2.439149 12.156838 3.313615 11.181833 2.176204 9.772318 4.858115 7.280585 1.100705 11.187231 2.647753 9.662730 3.466444 8.711035 4.055806 8.502356 4.635492 7.397296 2.151281 11.412991 1.792836 0.000000 6.233651 11.423843 3.219361 10.563856 2.704282 9.438957 2.172797 7.123235 4.850459 10.794925 1.105168 9.341265 3.314417 8.443970 2.823508 8.260778 4.518566 7.226055 4.168593 10.819856 2.126196 11.253337 11.521267 0.000000 6.229542 12.156916 2.439164 11.181793 3.313609 9.772330 2.176206 7.280592 4.858118 11.187249 1.100705 9.662757 2.647768 8.711025 3.466435 8.502384 4.055819 7.397277 4.635486 11.413004 2.151284 11.521319 11.924354 1.792838 0.000000 4.566783 3.904435 11.278729 4.861640 10.446321 2.178710 8.482871 3.427329 5.796080 2.763449 9.968240 1.095979 8.217103 3.435281 7.533522 2.170095 6.962644 3.922610 6.136928 3.799084 10.486655 3.584131 2.392475 10.250805 10.610861 0.000000 4.566789 11.278786 3.904150 10.446187 4.861530 8.482828 2.178708 5.796061 3.427330 9.968191 2.763449 8.217091 1.095979 7.533452 3.435280 6.962650 2.170097 6.136864 3.922610 10.486606 3.798941 10.250745 10.610824 3.584229 2.392500 9.129276 0.000000 4.653133 4.319753 8.758025 2.805627 7.868630 2.178266 7.005864 3.429138 5.099655 2.761693 8.261999 3.433391 7.080200 1.095823 6.016627 3.919848 6.222535 2.169944 4.973036 3.034880 8.155612 2.731249 3.821735 8.758540 9.028694 4.342395 8.014599 0.000000 4.653128 8.758135 4.319911 7.868706 2.805887 7.005925 2.178266 5.099682 3.429139 8.262077 2.761687 7.080278 3.433392 6.016649 1.095824 6.222602 3.919850 4.973028 2.169944 8.155700 3.035043 8.758686 9.028720 2.731109 3.821719 8.014692 4.342394 6.281440 0.000000 2.584496 5.951409 9.691659 6.444139 9.115941 3.458440 6.637487 2.165037 3.895230 4.750227 8.144201 2.191567 6.180340 3.917679 5.925324 1.093847 4.884367 3.438826 4.556644 5.672226 8.922934 5.444273 4.755840 8.426235 8.648247 2.520852 7.015353 5.013466 6.615711 0.000000 2.584503 9.691723 5.951165 9.115797 6.444074 6.637427 3.458440 3.895198 2.165037 8.144134 4.750229 6.180298 2.191568 5.925256 3.917681 4.884342 1.093847 4.556587 3.438826 8.922876 5.672122 8.426135 8.648204 5.444342 4.755857 7.015316 2.520857 6.615634 5.013467 4.851945 0.000000 2.756017 6.226974 6.616133 5.070671 6.020823 3.452662 4.635002 2.183991 2.786451 4.739028 5.966089 3.920800 4.590325 2.178122 3.851476 3.448028 3.781871 1.094244 2.837063 5.184979 6.043516 4.910797 5.601644 6.561252 6.641211 5.016767 5.512727 2.501898 4.392727 4.339690 4.274072 0.000000 2.756009 6.616285 6.227031 6.020952 5.070839 4.635102 3.452660 2.786504 2.183993 5.966201 4.739022 4.590420 3.920801 3.851557 2.178121 3.781946 3.448029 2.837113 1.094244 6.043649 5.185065 6.561428 6.641261 4.910717 5.601633 5.512821 5.016767 4.392798 2.501897 4.274132 4.339691 2.715104 0.000000 7.764156 0.996372 12.439871 2.399780 10.904185 4.150806 10.265133 6.446834 8.383654 3.283696 11.446578 4.844002 10.620879 4.831758 8.942004 5.970431 9.770360 5.961546 7.900688 1.969996 11.474900 3.993817 3.422014 11.542329 12.386521 4.806938 11.687850 4.779509 8.842449 6.701091 10.263048 6.678535 6.874343 0.000000 7.764039 12.439867 0.996372 10.904077 2.399783 10.265052 4.150754 8.383551 6.446729 11.446512 3.283695 10.620809 4.843790 8.941897 4.831834 9.770283 5.970219 7.900563 5.961573 11.474838 1.969997 11.542294 12.386444 3.993838 3.422026 11.687793 4.806630 8.842332 4.779721 10.262983 6.700812 6.874180 6.678634 12.545603 0.000000 0.5885893 0.1087587 0.0966599 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= 226 226 226 226 226 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 9569 LenP2D= 30554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.69D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -992.567998047494 -992.555178349248 0.012819698246 -992.846104948508 -0.290926599259 -992.737192900950 0.108912047558 -992.960529323438 -0.223336422489 -992.980663399978 -0.020134076540 -992.981949102331 -0.001285702353 -992.982165811016 -0.000216708685 -992.982174186881 -0.000008375865 -992.982268367413 -0.000094180532 -992.982267776849 0.000000590564 -992.982268917267 -0.000001140418 -992.982269031752 -0.000000114484 -992.982269075167 -0.000000043415 -992.982269081724 -0.000000006557 -992.982269081781 -0.000000000057 -992.982269081820 -0.000000000039 -992.982269081857 -0.000000000038 -992.982269082 18 9.893824956141e+02 -5.312526034549e+03 1.834467624610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00550987e-03 -2.78978930e-01 1.73993570e-03 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 8 8 8 8 8 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 1 1 0.000031346 -0.005524026 -0.000006171 -0.023236698 -0.006380087 -0.020198018 0.023200024 -0.006344459 0.020260004 0.043997034 0.048648817 0.025211193 -0.043943012 0.048613485 -0.025357287 -0.004419472 -0.000177906 0.000974894 0.004426547 -0.000177535 -0.000949965 -0.002253840 -0.011054080 -0.005038577 0.002216129 -0.011060678 0.005004238 -0.014170519 -0.012221546 0.009216474 0.014195904 -0.012223456 -0.009173235 -0.005915889 -0.002457622 -0.002200696 0.005911540 -0.002450097 0.002207181 -0.000955509 0.008381598 0.004971753 0.000942343 0.008407193 -0.004981291 -0.000029219 -0.000560610 -0.000304552 0.000023765 -0.000570515 0.000300367 0.005187892 0.002217366 0.002220071 -0.005167783 0.002210301 -0.002218576 -0.035266407 -0.032031674 -0.014081236 0.035222317 -0.032014477 0.014180530 0.001886722 0.003606665 -0.003707601 0.006923338 0.006986664 0.001545256 -0.001887401 0.003612183 0.003703907 -0.006926984 0.006978670 -0.001577757 -0.003846236 -0.000864127 -0.000992543 0.003847585 -0.000864475 0.000999647 -0.000203656 -0.000354875 0.000279633 0.000205030 -0.000367057 -0.000267286 0.002080236 -0.002590347 -0.001114626 -0.002080369 -0.002592768 0.001110624 0.002684350 0.000970119 0.001345711 -0.002684561 0.000970723 -0.001350718 0.003580354 0.000645318 0.002938012 -0.003574900 0.000633313 -0.002949360 0.048648817 0.013371277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -992.997232846163 -992.998225292958 -0.000992446795 -992.998201137117 0.000024155841 -992.998237190390 -0.000036053272 -992.998388704096 -0.000151513706 -992.998381879317 0.000006824779 -992.998389830406 -0.000007951089 -992.998389900566 -0.000000070160 -992.998390000381 -0.000000099815 -992.998390010090 -0.000000009710 -992.998390010288 -0.000000000197 -992.998390010314 -0.000000000026 -992.998390010284 0.000000000030 -992.998390010 13 9.883187813126e+02 -5.270981922461e+03 1.814237675998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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0.20066 0.22554 1.17439 0.81403 0.75157 0.56583 0.90635 0.89932 0.80587 -0.00096 0.20066 0.22556 1.17435 0.81409 0.74989 0.55178 0.90441 0.90437 0.81842 0.03521 0.20298 0.22608 1.17435 0.81409 0.74989 0.55178 0.90440 0.90447 0.81833 0.03521 0.20295 0.22611 1.17433 0.81409 0.74941 0.52898 0.94237 0.87856 0.81098 0.13702 0.11397 0.20682 1.17433 0.81409 0.74941 0.52898 0.94237 0.87862 0.81092 0.13707 0.11382 0.20692 1.17473 0.81394 0.81367 0.24079 0.72976 0.90597 0.77277 0.13640 0.09378 0.10397 1.17473 0.81394 0.81367 0.24079 0.72977 0.90588 0.77285 0.13639 0.09379 0.10397 0.50561 0.24695 0.50943 0.24850 0.50561 0.24695 0.50943 0.24850 0.51556 0.24663 0.51556 0.24663 0.51237 0.22821 0.51237 0.22822 0.51139 0.23062 0.51139 0.23062 0.51221 0.21911 0.51221 0.21911 0.47313 0.14966 0.47313 0.14966 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 35 O O O O O 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 H H -0.303442 -0.407339 -0.407340 -0.234255 -0.234250 0.445857 0.445853 0.330620 0.330621 -0.618153 -0.618157 -0.389114 -0.389095 -0.342610 -0.342609 -0.381580 -0.381581 -0.356546 -0.356549 0.214215 0.214215 0.247447 0.242069 0.247444 0.242067 0.237802 0.237804 0.259416 0.259409 0.257997 0.257997 0.268685 0.268685 0.377209 0.377209 0.00000 6.40166696e-05 -4.68544562e-01 -1.79543035e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 -1.1909 -0.0005 1.1909 -97.4927 -127.7198 -116.9636 0.0028 6.8498 -0.0033 16.5660 -13.6610 -2.9049 0.0028 6.8498 -0.0033 0.1598 -63.4388 -0.0047 0.0415 -2.3894 -0.0247 0.0988 14.3177 -0.0261 42.3854 -10166.5011 -1954.4468 -479.4667 -0.8317 337.1041 -1.0326 -0.1768 225.7028 -0.1563 -2031.6551 -1779.7081 -342.7092 -0.1933 323.7541 -0.0862 0 -992.99839 5.741E-9 1.166E-5 12.316383,-10.156654,-2.159729,0.0020868,5.0926954,-0.0024614 C01 [X(C16H14O5)] 0.000064 -0.4685446 -0.0001795 @ -0.000000054 -0.000002482 0.000000561 0.000003979 -0.000002587 0.000008908 -0.000003913 -0.000002610 -0.000008823 0.000001848 -0.000019219 0.000003040 -0.000002164 -0.000019380 -0.000003055 0.000007412 -0.000012457 -0.000017955 -0.000007252 -0.000012346 0.000018219 -0.000001647 -0.000011821 -0.000000521 0.000001620 -0.000011710 -0.000000124 -0.000032803 -0.000010293 0.000033762 0.000032431 -0.000010654 -0.000033656 -0.000004558 0.000010058 0.000003352 0.000004297 0.000009991 -0.000003630 0.000018896 0.000007556 0.000008527 -0.000018968 0.000007486 -0.000008604 0.000015537 -0.000005418 0.000002791 -0.000015422 -0.000005494 -0.000002831 -0.000011558 0.000018551 -0.000003560 0.000011446 0.000018582 0.000003751 -0.000000078 0.000034368 -0.000027877 0.000000864 0.000034514 0.000027795 0.000007754 -0.000000706 -0.000007191 0.000009040 -0.000000279 -0.000004175 -0.000007470 -0.000000932 0.000006719 -0.000009329 0.000000222 0.000004193 0.000000073 -0.000003611 -0.000002346 -0.000000017 -0.000003489 0.000002482 -0.000003869 0.000001897 -0.000000009 0.000003784 0.000001858 0.000000091 0.000000432 -0.000003877 -0.000003160 -0.000000452 -0.000003818 0.000003313 0.000002201 0.000000870 0.000004105 -0.000002099 0.000000872 -0.000004104 -0.000001388 -0.000001904 -0.000004327 0.000001428 -0.000001738 0.000004339 272.16819999999984 AuxInfo=1/0/N:12,14,13,15,16,18,17,19,10,11,6,7,8,9,20,21,2,4,3,5,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35OOOO1O1C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s6;s7;s6;s7;s6;s7;s8s12;s9s13;s8s14;s9s15;s2s4s10;s3s5s11;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000252342 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.16819999999984 0 1 AuxInfo=1/0/N:12,14,13,15,16,18,17,19,10,11,6,7,8,9,20,21,2,4,3,5,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35OOOO1O1C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s6;s7;s6;s7;s6;s7;s8s12;s9s13;s8s14;s9s15;s2s4s10;s3s5s11;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21520.inp" -scrdir="/scratch/" chk=000252342-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000252342 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 16 16 16 16 16 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 1 1 15.9949146 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 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 0 0 0 0 0 0 0 0 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 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| 0.000036 0.000013 0.033516 0.010105 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.066353e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1475.4270822171 238 560 238 75 75 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 35 35 35 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 0 272.16819999999984 AuxInfo=1/0/N:12,14,13,15,16,18,17,19,10,11,6,7,8,9,20,21,2,4,3,5,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35OOOO1O1C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s6;s7;s6;s7;s6;s7;s8s12;s9s13;s8s14;s9s15;s2s4s10;s3s5s11;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.169893 0.000000 7.169779 12.288134 0.000000 6.848116 2.322889 10.897699 0.000000 6.848153 10.897808 2.322891 9.565615 0.000000 4.244709 3.363539 10.003733 3.204115 9.118380 0.000000 4.244707 10.003812 3.363480 9.118333 3.204143 7.633299 0.000000 1.417714 5.816403 7.919263 5.502895 7.340863 2.831075 5.183512 0.000000 1.417714 7.919362 5.816299 7.340819 5.502930 5.183512 2.831074 2.470289 0.000000 5.774159 2.416435 11.267376 2.477542 10.279257 1.530085 9.051374 4.361154 6.691073 0.000000 5.774157 11.267442 2.416433 10.279202 2.477544 9.051370 1.530084 6.691070 4.361152 10.426229 0.000000 3.699177 4.006667 10.232592 4.444380 9.429470 1.416340 7.527362 2.436417 4.865936 2.560251 9.009171 0.000000 3.699181 10.232662 4.006467 9.429369 4.444327 7.527334 1.416339 4.865922 2.436417 9.009141 2.560251 7.287711 0.000000 3.757402 4.242365 8.735232 3.304210 7.897914 1.418476 6.617243 2.436576 4.404425 2.561985 7.979113 2.439592 6.581364 0.000000 3.757399 8.735334 4.242413 7.897936 3.304352 6.617278 1.418476 4.404443 2.436576 7.979159 2.561981 6.581420 2.439593 5.635109 0.000000 2.398563 5.227185 9.285311 5.459536 8.629096 2.459891 6.410836 1.410939 3.659050 3.862436 7.921265 1.411217 6.062034 2.824040 5.589572 0.000000 2.398568 9.285385 5.226992 8.628990 5.459502 6.410801 2.459890 3.659030 1.410939 7.921227 3.862436 6.062020 1.411218 5.589518 2.824041 4.795973 0.000000 2.490888 5.412067 7.592853 4.573595 6.912235 2.461871 5.307358 1.415141 3.016722 3.863541 6.720442 2.826644 5.187418 1.409928 4.431106 2.456496 4.180585 0.000000 2.490882 7.592971 5.412071 6.912271 4.573712 5.307405 2.461870 3.016748 1.415142 6.720498 3.863537 5.187476 2.826644 4.431128 1.409928 4.180638 2.456496 3.190399 0.000000 6.512638 1.402040 11.369531 1.250298 10.111748 2.518782 9.282495 5.115589 7.215021 1.521834 10.549719 3.580914 9.468089 3.147936 8.075343 4.771214 8.530293 4.453806 6.942635 0.000000 6.512617 11.369593 1.402040 10.111696 1.250298 9.282488 2.518773 7.215007 5.115568 10.549720 1.521835 9.468116 3.580821 8.075289 3.148014 8.530323 4.771137 6.942565 4.453855 10.555046 0.000000 6.233648 3.219336 11.423809 2.704307 10.563948 2.172798 9.438989 4.850458 7.123248 1.105170 10.794957 3.314355 9.341236 2.823583 8.444064 4.518519 8.260730 4.168645 7.226155 2.126198 10.819891 0.000000 6.229539 2.439149 12.156838 3.313614 11.181833 2.176204 9.772318 4.858115 7.280585 1.100704 11.187231 2.647752 9.662730 3.466444 8.711035 4.055806 8.502355 4.635491 7.397296 2.151281 11.412990 1.792835 0.000000 6.233651 11.423843 3.219360 10.563857 2.704282 9.438957 2.172797 7.123236 4.850459 10.794925 1.105169 9.341265 3.314417 8.443970 2.823508 8.260778 4.518566 7.226056 4.168594 10.819857 2.126196 11.253338 11.521267 0.000000 6.229542 12.156917 2.439163 11.181794 3.313609 9.772330 2.176206 7.280592 4.858119 11.187249 1.100705 9.662758 2.647768 8.711025 3.466435 8.502385 4.055819 7.397278 4.635486 11.413005 2.151284 11.521319 11.924354 1.792838 0.000000 4.566782 3.904435 11.278729 4.861640 10.446321 2.178710 8.482871 3.427329 5.796079 2.763449 9.968240 1.095979 8.217103 3.435280 7.533522 2.170094 6.962644 3.922610 6.136928 3.799084 10.486655 3.584132 2.392476 10.250805 10.610862 0.000000 4.566789 11.278787 3.904150 10.446188 4.861531 8.482827 2.178708 5.796061 3.427331 9.968191 2.763449 8.217091 1.095979 7.533453 3.435280 6.962650 2.170097 6.136864 3.922610 10.486606 3.798941 10.250745 10.610824 3.584230 2.392500 9.129276 0.000000 4.653132 4.319754 8.758025 2.805628 7.868629 2.178266 7.005864 3.429138 5.099655 2.761693 8.261999 3.433391 7.080200 1.095824 6.016627 3.919849 6.222535 2.169944 4.973036 3.034881 8.155612 2.731250 3.821735 8.758540 9.028694 4.342395 8.014599 0.000000 4.653127 8.758134 4.319912 7.868706 2.805887 7.005924 2.178267 5.099682 3.429139 8.262076 2.761688 7.080278 3.433392 6.016649 1.095824 6.222602 3.919850 4.973028 2.169944 8.155700 3.035043 8.758686 9.028719 2.731110 3.821720 8.014691 4.342394 6.281440 0.000000 2.584496 5.951410 9.691659 6.444140 9.115942 3.458440 6.637487 2.165037 3.895231 4.750227 8.144201 2.191567 6.180341 3.917680 5.925324 1.093847 4.884368 3.438826 4.556645 5.672227 8.922933 5.444273 4.755840 8.426236 8.648247 2.520852 7.015353 5.013466 6.615711 0.000000 2.584504 9.691724 5.951165 9.115797 6.444074 6.637427 3.458440 3.895198 2.165037 8.144134 4.750229 6.180298 2.191568 5.925256 3.917680 4.884343 1.093847 4.556587 3.438826 8.922877 5.672121 8.426136 8.648204 5.444342 4.755858 7.015316 2.520856 6.615634 5.013467 4.851945 0.000000 2.756016 6.226974 6.616133 5.070671 6.020823 3.452662 4.635002 2.183991 2.786451 4.739028 5.966089 3.920800 4.590326 2.178122 3.851475 3.448029 3.781871 1.094244 2.837063 5.184979 6.043515 4.910797 5.601644 6.561252 6.641211 5.016767 5.512727 2.501898 4.392727 4.339691 4.274072 0.000000 2.756008 6.616285 6.227031 6.020953 5.070839 4.635102 3.452660 2.786505 2.183992 5.966201 4.739022 4.590420 3.920801 3.851557 2.178121 3.781946 3.448029 2.837113 1.094244 6.043649 5.185064 6.561428 6.641260 4.910717 5.601633 5.512821 5.016767 4.392798 2.501896 4.274133 4.339691 2.715104 0.000000 7.764156 0.996372 12.439871 2.399780 10.904185 4.150806 10.265133 6.446834 8.383653 3.283695 11.446578 4.844001 10.620879 4.831757 8.942004 5.970430 9.770360 5.961545 7.900688 1.969996 11.474900 3.993817 3.422014 11.542329 12.386522 4.806937 11.687850 4.779509 8.842449 6.701091 10.263048 6.678535 6.874343 0.000000 7.764038 12.439867 0.996373 10.904077 2.399783 10.265052 4.150754 8.383551 6.446729 11.446512 3.283695 10.620809 4.843790 8.941897 4.831834 9.770284 5.970219 7.900563 5.961573 11.474837 1.969998 11.542293 12.386443 3.993839 3.422026 11.687793 4.806630 8.842331 4.779722 10.262983 6.700812 6.874180 6.678633 12.545603 0.000000 C16H14O5 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 0 272.16819999999984 AuxInfo=1/0/N:12,14,13,15,16,18,17,19,10,11,6,7,8,9,20,21,2,4,3,5,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35OOOO1O1C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s6;s7;s6;s7;s6;s7;s8s12;s9s13;s8s14;s9s15;s2s4s10;s3s5s11;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5885893 0.1087587 0.0966599 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= 11935 NPrTT= 61908 LenC2= 9569 LenP2D= 30554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.69D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -992.587863359025 -992.502595019782 0.085268339244 -992.828924722133 -0.326329702351 -992.669844621585 0.159080100548 -992.961037196925 -0.291192575340 -992.995390252743 -0.034353055818 -992.997905838158 -0.002515585416 -992.998215480812 -0.000309642653 -992.998235115013 -0.000019634202 -992.998238812849 -0.000003697836 -992.998391320405 -0.000152507556 -992.998391639902 -0.000000319496 -992.998391571368 0.000000068534 -992.998391794853 -0.000000223485 -992.998391819305 -0.000000024452 -992.998391819763 -0.000000000458 -992.998391819945 -0.000000000181 -992.998391819946 -0.000000000001 -992.998391820 18 9.883187487691e+02 -5.270981797763e+03 1.814237574957e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295838. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 4.96D+02 1.06D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.59D+02 2.62D+00. 105 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 7.20D-01 9.01D-02. 105 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 3.58D-04 1.42D-03. 84 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 4.22D-08 1.44D-05. 13 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 8.01D-12 2.14D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.18D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 520 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.464 -0.002 178.988 -11.618 -0.002 123.067 448.128 -0.004 367.200 -39.106 -0.006 228.397 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2552.400S Wed Feb 7 21:53:32 2018 -18.81795 -18.81795 -18.80659 -18.77321 -18.77321 -10.04565 -10.04565 -9.97416 -9.97416 -9.92805 -9.92805 -9.92744 -9.92744 -9.91727 -9.91727 -9.91539 -9.91539 -9.91455 -9.91454 -9.91359 -9.91358 -1.02299 -1.02299 -0.98720 -0.94302 -0.94302 -0.79645 -0.78679 -0.73558 -0.72113 -0.68906 -0.68706 -0.67270 -0.64510 -0.58684 -0.57019 -0.56478 -0.56118 -0.54496 -0.52439 -0.49968 -0.45729 -0.45563 -0.45198 -0.44125 -0.42999 -0.42616 -0.41997 -0.41880 -0.40652 -0.40295 -0.39141 -0.38569 -0.38564 -0.38107 -0.37208 -0.36604 -0.35634 -0.34627 -0.34397 -0.34222 -0.32989 -0.32423 -0.32359 -0.31402 -0.29606 -0.29071 -0.28239 -0.28234 -0.24494 -0.24037 -0.23741 -0.23440 -0.22549 -0.19578 -0.06463 -0.06104 -0.05282 -0.04343 -0.04176 -0.02778 0.03282 0.03313 0.05926 0.07915 0.08372 0.09068 0.09840 0.10637 0.11629 0.11846 0.12179 0.13894 0.14225 0.14289 0.14943 0.15073 0.15554 0.15765 0.16099 0.16174 0.16388 0.17735 0.18012 0.19995 0.20268 0.20697 0.21094 0.22353 0.23553 0.23958 0.26009 0.27029 0.27813 0.29278 0.29415 0.29964 0.30150 0.30212 0.31692 0.31779 0.32810 0.32985 0.33120 0.33947 0.34346 0.34972 0.35089 0.36075 0.36600 0.36900 0.37411 0.37759 0.38030 0.38107 0.40238 0.40364 0.40516 0.40717 0.41165 0.41823 0.42182 0.43401 0.43937 0.44463 0.44832 0.46018 0.46712 0.47891 0.48514 0.48912 0.50772 0.50788 0.52646 0.54308 0.55381 0.58264 0.58878 0.60026 0.61052 0.61779 0.62339 0.63416 0.63701 0.64708 0.66125 0.66761 0.66910 0.69303 0.70535 0.72047 0.74216 0.77181 0.77517 0.78120 0.78588 0.79679 0.79851 0.80718 0.82429 0.83544 0.87567 0.87799 0.89269 0.90000 0.92132 0.92933 0.93532 0.94122 0.95714 0.96041 0.99050 0.99060 1.00102 1.00557 1.04079 1.05617 1.06324 1.07880 1.11196 1.11395 1.14890 1.18737 1.18769 1.20438 1.24659 1.29345 1.29897 1.33713 1.38631 1.45758 1.46278 1.57791 1.58056 1.65173 1.65312 1.80584 22.25866 22.29157 22.41209 22.41475 22.51927 22.52322 22.56878 22.57036 22.60857 22.60958 22.64896 22.64922 22.68378 22.71488 22.77106 22.77254 41.43886 41.43905 41.51006 41.51139 41.57441 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 35 O O O O O 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 H H -0.303458 -0.407326 -0.407327 -0.234239 -0.234234 0.445895 0.445889 0.330640 0.330640 -0.618137 -0.618141 -0.389134 -0.389114 -0.342604 -0.342604 -0.381571 -0.381573 -0.356557 -0.356558 0.214170 0.214171 0.247438 0.242060 0.247435 0.242058 0.237802 0.237804 0.259406 0.259398 0.257988 0.257988 0.268686 0.268686 0.377212 0.377213 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 O O O O O C C C C C C C C C C C C C C C C -0.303458 -0.030114 -0.030115 -0.234239 -0.234234 0.445895 0.445889 0.330640 0.330640 -0.128639 -0.128649 -0.151332 -0.151310 -0.083199 -0.083205 -0.123583 -0.123585 -0.087871 -0.087871 0.214170 0.214171 0.00000 -1.50934702e-05 4.68546071e-01 1.09115325e-05 2.81464420e+02 -1.62030682e-03 1.78988404e+02 -1.16181281e+01 -1.87334908e-03 1.23067034e+02 -3.4479 -0.0009 -0.0008 -0.0004 3.0958 7.4239 14.7873 21.5163 22.5504 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7501 21.4755 22.5248 25.1375 29.3763 34.3994 60.9970 69.7998 108.4322 147.9417 170.5314 233.0146 242.1700 319.9472 328.7638 340.8608 379.0617 396.3987 402.3183 411.0336 414.9192 462.9350 475.6150 504.5714 522.6434 541.7481 561.4023 617.7851 620.0218 634.0340 640.6713 674.2718 691.3755 704.0524 712.8078 758.9629 795.2058 811.5469 828.2524 829.3021 835.7053 839.4850 858.1414 869.5541 874.8789 927.6282 929.0576 953.7871 955.6618 967.0648 974.6722 1006.5453 1007.5366 1055.6870 1056.3649 1113.7567 1116.2414 1154.2410 1175.1304 1179.5743 1181.2810 1196.1315 1200.9132 1204.0200 1228.1323 1271.8880 1272.0824 1298.9223 1304.5844 1322.1802 1326.6327 1378.1571 1388.8907 1413.0022 1417.8035 1454.3154 1454.4086 1488.1219 1496.9360 1585.0830 1595.6363 1610.5131 1622.1539 1661.8045 1662.6864 3020.1566 3020.2070 3103.4557 3103.4611 3135.1170 3135.2228 3139.5826 3140.3529 3163.2875 3165.3921 3170.6689 3171.0811 3504.5781 3504.5946 6.5980 6.1728 4.7219 6.5004 11.7142 5.7704 3.8334 8.0898 6.6258 6.0929 7.1874 5.2528 5.2189 5.0685 5.6513 5.9378 5.4362 2.4950 2.2043 2.9310 2.9706 3.8709 3.8308 2.8956 2.8615 3.8458 3.9645 3.2999 2.3129 2.9704 2.4841 2.7537 2.8653 3.6664 3.9213 5.2662 2.6366 2.6594 2.4621 1.3165 1.7553 1.9563 6.3339 3.2008 2.8210 1.9200 1.9372 1.4129 1.3977 1.3646 1.3480 2.8081 2.9210 1.9312 1.9242 1.3405 1.3246 2.2589 1.2500 1.2178 1.2658 1.4006 1.9443 2.7143 5.6350 1.4579 1.4606 1.3474 1.4025 2.2924 1.9712 4.2990 6.1067 3.1360 2.9688 1.1048 1.1033 2.4214 2.5284 7.1751 7.4158 6.2785 6.4951 8.5255 8.5171 1.0621 1.0621 1.1002 1.1002 1.0898 1.0898 1.0890 1.0892 1.0960 1.0953 1.0958 1.0960 1.0639 1.0639 0.0008 0.0017 0.0014 0.0024 0.0060 0.0040 0.0084 0.0232 0.0459 0.0786 0.1231 0.1680 0.1803 0.3057 0.3599 0.4065 0.4602 0.2310 0.2102 0.2918 0.3013 0.4888 0.5106 0.4343 0.4605 0.6650 0.7362 0.7420 0.5239 0.7035 0.6008 0.7376 0.8070 1.0708 1.1739 1.7872 0.9823 1.0320 0.9951 0.5334 0.7223 0.8123 2.7481 1.4259 1.2722 0.9734 0.9852 0.7573 0.7521 0.7519 0.7545 1.6762 1.7471 1.2681 1.2651 0.9797 0.9724 1.7732 1.0170 0.9983 1.0407 1.1807 1.6521 2.3183 5.0077 1.3895 1.3925 1.3394 1.4063 2.3611 2.0440 4.8107 6.9405 3.6890 3.5161 1.3767 1.3751 3.1593 3.3381 10.6214 11.1244 9.5948 10.0699 13.8718 13.8728 5.7081 5.7083 6.2434 6.2434 6.3108 6.3114 6.3246 6.3287 6.4616 6.4661 6.4908 6.4936 7.6984 7.6985 0.3905 1.8469 2.0653 0.1776 0.7114 4.3794 0.0024 0.0157 0.5712 0.1558 2.8223 0.0001 0.8429 2.4603 0.8293 0.0534 1.3925 15.3649 0.4570 2.3594 0.1985 14.5574 0.5226 11.1482 46.0948 92.5890 4.4682 0.0493 157.1872 91.9067 4.0538 6.6375 107.4974 9.1265 10.3788 4.6736 35.4294 17.9269 80.6216 4.1247 4.5647 1.7732 36.1495 29.0577 4.3591 54.9658 0.0972 15.6602 1.0201 0.5615 0.3108 33.1138 1.3464 434.7064 11.8664 67.7298 7.4931 4.9972 133.3672 5.5483 14.8758 0.1855 60.4398 1.7158 435.1296 6.7034 1.5286 2.9870 15.1674 82.8062 35.5110 21.4610 2.6665 3.9599 0.1993 51.9928 1.9261 353.7671 31.4115 2.0117 0.1671 96.9272 3.1185 117.2448 286.4190 30.2434 0.6183 5.7699 4.2872 24.5731 2.4130 15.6730 2.1225 7.6033 2.6117 1.2232 5.6948 31.7011 13.0202 8 8 8 8 8 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 1 1 0.00 -0.06 0.00 -0.11 0.25 0.02 0.11 0.25 -0.02 -0.09 0.00 0.23 0.09 0.00 -0.23 0.00 -0.04 -0.09 0.00 -0.04 0.09 0.00 -0.06 -0.03 0.00 -0.06 0.03 0.00 -0.04 -0.11 0.00 -0.04 0.11 -0.01 -0.03 -0.10 0.01 -0.03 0.10 0.01 -0.06 -0.04 -0.01 -0.06 0.04 -0.01 -0.04 -0.07 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