Gaussian 09 GINC-KIMIK2124 CBGUSER 000055571 EM64L-G09RevD.01 25-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.20269999999988 0 1 AuxInfo=1/0/N:20,19,17,18,15,16,14,13,12,11,8,10,6,7,5,3,2,4,9,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:30O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s3;s1s4s5;s7;s6s10;s6;s8s12;s5;s8;s7;s14s15;s10;s16;s18s19;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32202.inp" -scrdir="/scratch/" chk=000055571.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000055571 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 12 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 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 12.0000000 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 10 10 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 9 3 4 6 5 8 7 9 9 14 11 12 10 16 13 15 11 18 21 13 22 23 17 24 17 25 19 26 27 20 28 20 29 30 1.2099 1.3532 1.3781 1.3877 1.3731 1.3901 1.3921 1.4905 1.4794 1.3764 1.4104 1.4197 1.4289 1.4072 1.418 1.4116 1.4249 1.4029 1.0894 1.418 1.0876 1.0874 1.4067 1.0836 1.4173 1.0871 1.3945 1.0865 1.0876 1.3958 1.0884 1.3916 1.0862 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 2 2 7 3 3 9 2 2 11 4 4 10 3 3 13 1 1 4 7 7 11 6 6 10 6 6 13 8 8 12 5 5 17 8 8 17 7 7 19 14 14 15 10 10 20 16 16 20 18 18 19 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 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 4 6 6 5 8 8 7 9 9 9 14 14 11 12 12 10 16 16 13 15 15 4 5 5 11 18 18 10 21 21 13 22 22 12 23 23 17 24 24 17 25 25 19 26 26 15 27 27 20 28 28 20 29 29 19 30 30 111.6547 122.7625 125.5828 111.1799 123.5903 125.2297 120.4042 105.6185 133.9773 106.4449 120.4457 133.1094 114.9357 116.1321 128.9322 116.9021 123.5917 119.5062 115.8136 114.9196 129.2668 128.3738 126.5242 105.1019 120.8115 118.6381 120.5504 121.3637 118.9047 119.7316 120.9467 119.9444 119.109 120.7548 120.04 119.2052 117.2087 121.9174 120.8739 120.4651 120.2498 119.2851 120.4978 121.0988 118.4034 121.7312 119.2517 119.0171 120.9982 120.4575 118.5443 120.1271 119.9148 119.9582 120.2326 119.8477 119.9198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 4 4 6 6 3 3 6 6 3 3 4 4 2 2 8 8 2 2 5 5 2 2 9 9 2 2 7 7 3 3 14 14 3 3 9 9 2 2 12 12 2 2 11 11 4 4 16 16 4 4 10 10 3 3 15 15 3 3 13 13 7 7 18 18 7 7 11 11 6 6 22 22 5 5 24 24 8 8 25 25 7 7 26 26 10 10 28 28 16 16 29 29 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 14 14 14 14 11 11 11 11 12 12 12 12 10 10 10 10 16 16 16 16 13 13 13 13 15 15 15 15 11 11 11 11 18 18 18 18 13 13 13 13 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 5 8 5 8 7 9 7 9 11 12 11 12 9 14 9 14 13 15 13 15 10 16 10 16 1 5 1 5 1 4 1 4 17 24 17 24 10 21 10 21 13 22 13 22 11 18 11 18 19 26 19 26 12 23 12 23 17 25 17 25 6 21 6 21 20 28 20 28 8 23 8 23 15 27 15 27 14 27 14 27 20 29 20 29 19 30 19 30 18 30 18 30 -0.0088 179.9744 -179.9809 0.0022 -179.9619 0.0034 0.0093 179.9746 179.9776 -0.0117 0.0095 -179.9799 0.0101 179.9844 -179.9728 0.0015 0.0083 -179.9922 179.9891 -0.0114 -0.0183 179.9671 -179.9719 0.0135 -179.9835 0.0026 -0.025 179.9611 179.9789 -0.0076 0.0092 -179.9772 0.0046 -179.9886 179.9708 -0.0224 -0.0184 -179.9956 179.9694 -0.0079 0.0106 179.9973 -179.977 0.0097 0.0094 179.9907 -179.9767 0.0046 -179.9702 0.0174 0.0149 -179.9975 -0.0089 179.998 179.9917 -0.0014 0.0151 -179.9963 -179.9854 0.0031 0.0095 179.9866 -179.9715 0.0056 -0.0196 -179.9934 179.9618 -0.012 -0.0005 179.9927 -179.9872 0.0059 -0.0003 179.9963 179.9929 -0.0104 -0.0101 179.9933 -179.9988 0.0046 -0.0197 179.9913 179.9924 0.0033 0.0151 -179.985 179.9894 -0.0107 0.0047 -179.9951 179.9938 -0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51810 LenC2= 8937 LenP2D= 30269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.11D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00964 0.01629 0.01731 0.01823 0.01838 0.01850 0.01861 0.01868 0.01878 0.01885 0.01895 0.01937 0.01940 0.01985 0.01999 0.02016 0.02075 0.02083 0.02086 0.02097 0.02164 0.02168 0.02183 0.02206 0.02249 0.02346 0.02384 0.12776 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16030 0.16072 0.22000 0.22086 0.22556 0.22604 0.22727 0.23604 0.24180 0.24625 0.24873 0.24963 0.25000 0.25006 0.25105 0.28372 0.32969 0.34885 0.35006 0.35091 0.35098 0.35124 0.35156 0.35223 0.35251 0.35277 0.35573 0.36122 0.37581 0.39492 0.40136 0.40475 0.40997 0.41557 0.41835 0.42681 0.43465 0.43799 0.44201 0.45309 0.45558 0.45784 0.46078 0.46417 0.47560 0.48085 0.48967 0.50615 0.95746 RFO step: Lambda=-4.97153534D-06. 1 2 0.00087861 0.00000049 0.00000039 0.00000011 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 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.38399 2.70315 2.65512 2.68261 2.67324 2.65636 2.68842 2.88100 2.90150 2.64472 2.68127 2.76171 2.78628 2.71171 2.76309 2.71446 2.70768 2.72095 2.07402 2.63864 2.07238 2.07247 2.71894 2.06892 2.66939 2.07221 2.63648 2.06850 2.07092 2.63302 2.07232 2.71271 2.07045 2.07006 1.93844 2.12878 2.21597 1.92832 2.14491 2.20996 2.06893 1.86459 2.34967 1.85774 2.06046 2.36498 2.00780 2.01644 2.25895 2.03614 2.16476 2.08229 2.01764 2.00303 2.26252 2.22958 2.21792 1.83569 2.12682 2.05889 2.09748 2.11071 2.10598 2.06649 2.13089 2.07300 2.07930 2.12772 2.07607 2.07939 2.05286 2.12749 2.10284 2.09436 2.10252 2.08630 2.10255 2.06408 2.11655 2.14570 2.06745 2.07004 2.11529 2.07060 2.09730 2.10620 2.09223 2.08475 2.10115 2.09596 2.08608 0.00000 3.14144 -3.14144 -0.00001 -3.14147 0.00009 -0.00004 3.14152 3.14148 -0.00006 0.00006 -3.14148 -0.00009 3.14145 -3.14152 0.00002 0.00007 -3.14147 3.14148 -0.00006 -0.00001 -3.14157 -3.14156 0.00006 -3.14140 -0.00014 0.00015 3.14142 3.14141 0.00014 -0.00012 -3.14139 0.00002 -3.14157 3.14154 -0.00005 -0.00005 -3.14158 3.14149 -0.00004 0.00006 -3.14155 -3.14147 0.00010 0.00002 -3.14157 3.14159 -0.00001 3.14157 -0.00004 0.00001 3.14159 -0.00007 3.14155 3.14146 -0.00011 0.00006 -3.14159 -3.14147 0.00007 0.00001 3.14154 -3.14159 -0.00006 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14157 -3.14157 0.00000 -0.00001 3.14159 3.14157 -0.00001 -0.00003 3.14156 -3.14157 0.00002 -0.00001 3.14158 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00001 -3.14158 -3.14158 0.00001 0.00018 -0.00025 -0.00020 -0.00046 -0.00014 -0.00036 -0.00003 -0.00097 -0.00052 -0.00018 0.00002 0.00003 -0.00053 0.00001 0.00003 -0.00008 0.00002 0.00003 -0.00005 -0.00010 -0.00005 -0.00006 -0.00006 -0.00007 0.00000 -0.00006 -0.00015 -0.00005 -0.00005 -0.00018 -0.00003 0.00006 -0.00007 -0.00005 -0.00013 0.00006 0.00007 -0.00009 -0.00002 0.00012 0.00001 0.00012 -0.00013 -0.00004 -0.00011 0.00015 -0.00005 0.00009 -0.00004 -0.00001 -0.00008 0.00009 0.00010 0.00007 -0.00017 0.00002 -0.00016 0.00014 0.00002 0.00006 -0.00008 -0.00004 0.00000 0.00004 -0.00012 -0.00005 0.00017 -0.00011 -0.00006 0.00017 0.00008 0.00006 -0.00013 -0.00012 0.00002 0.00010 -0.00006 -0.00002 0.00008 -0.00004 -0.00008 0.00011 -0.00006 -0.00001 0.00007 -0.00003 0.00014 -0.00012 0.00000 0.00011 -0.00012 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 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00077 0.00126 -0.00041 -0.00050 0.00038 -0.00081 0.00012 -0.00170 -0.00019 -0.00006 -0.00030 0.00071 -0.00032 0.00033 0.00071 0.00011 -0.00019 0.00062 -0.00008 -0.00038 0.00000 -0.00004 0.00007 -0.00011 -0.00029 -0.00012 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0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00016 -0.00121 -0.00012 -0.00072 -0.00045 -0.00031 -0.00004 -0.00202 -0.00135 -0.00030 0.00033 -0.00020 -0.00109 -0.00010 -0.00020 -0.00017 0.00027 -0.00021 -0.00005 -0.00009 -0.00013 -0.00012 -0.00003 -0.00007 0.00021 -0.00007 0.00013 -0.00013 -0.00012 0.00009 -0.00012 -0.00008 -0.00009 -0.00004 -0.00029 0.00009 0.00021 -0.00007 -0.00022 0.00028 -0.00006 0.00017 -0.00010 -0.00002 -0.00033 0.00035 -0.00022 0.00046 -0.00024 0.00011 -0.00032 0.00021 0.00042 0.00017 -0.00059 0.00037 -0.00057 0.00021 0.00001 0.00044 -0.00045 -0.00005 -0.00035 0.00040 -0.00044 0.00022 0.00022 -0.00031 0.00009 0.00022 0.00032 0.00016 -0.00048 -0.00031 0.00009 0.00022 -0.00033 0.00060 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-0.00141 0.00022 0.00051 -0.00006 0.00007 0.00041 -0.00013 -0.00047 -0.00013 -0.00016 0.00003 -0.00018 -0.00008 -0.00019 -0.00056 -0.00011 -0.00013 -0.00066 -0.00004 0.00052 -0.00019 -0.00016 -0.00070 0.00016 0.00054 -0.00043 -0.00030 0.00073 -0.00018 0.00069 -0.00051 -0.00024 -0.00094 0.00118 -0.00030 0.00033 -0.00004 -0.00018 -0.00026 0.00044 0.00050 0.00029 -0.00079 0.00002 -0.00069 0.00068 0.00033 0.00006 -0.00039 -0.00022 0.00022 0.00001 -0.00037 -0.00095 0.00132 -0.00031 -0.00101 0.00133 0.00049 0.00061 -0.00111 -0.00065 -0.00003 0.00068 -0.00032 -0.00073 0.00105 0.00008 -0.00095 0.00087 -0.00025 -0.00053 0.00077 -0.00005 0.00118 -0.00113 0.00012 0.00100 -0.00113 0.00001 0.00018 -0.00017 0.00000 -0.00025 -0.00033 -0.00006 -0.00014 0.00017 0.00013 -0.00004 -0.00008 0.00031 0.00025 0.00013 0.00007 -0.00013 -0.00017 0.00007 0.00004 0.00009 -0.00001 0.00019 0.00010 -0.00073 0.00050 -0.00083 0.00040 0.00073 -0.00049 0.00080 -0.00041 -0.00010 -0.00001 -0.00018 -0.00009 0.00010 -0.00003 0.00015 0.00002 -0.00013 -0.00004 -0.00018 -0.00009 -0.00003 -0.00005 0.00006 0.00004 0.00004 0.00007 -0.00006 -0.00003 0.00013 0.00004 0.00017 0.00009 -0.00011 0.00001 -0.00016 -0.00003 -0.00007 0.00006 -0.00005 0.00009 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00009 -0.00009 0.00000 0.00002 0.00005 -0.00007 -0.00004 0.00009 0.00006 -0.00003 -0.00006 0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 2.38460 2.70319 2.65459 2.68139 2.67316 2.65524 2.68850 2.87728 2.89997 2.64436 2.68130 2.76222 2.78486 2.71194 2.76360 2.71440 2.70775 2.72136 2.07389 2.63817 2.07224 2.07230 2.71898 2.06873 2.66931 2.07202 2.63593 2.06839 2.07078 2.63236 2.07228 2.71323 2.07026 2.06990 1.93774 2.12893 2.21651 1.92789 2.14460 2.21069 2.06874 1.86528 2.34916 1.85751 2.05952 2.36616 2.00751 2.01677 2.25891 2.03596 2.16450 2.08273 2.01814 2.00331 2.26173 2.22959 2.21722 1.83637 2.12715 2.05895 2.09709 2.11049 2.10619 2.06650 2.13052 2.07205 2.08062 2.12741 2.07506 2.08072 2.05336 2.12810 2.10173 2.09371 2.10249 2.08699 2.10223 2.06336 2.11760 2.14578 2.06650 2.07091 2.11504 2.07007 2.09807 2.10615 2.09341 2.08362 2.10127 2.09696 2.08495 0.00001 -3.14157 3.14157 -0.00001 3.14146 -0.00024 -0.00009 3.14139 -3.14153 0.00006 0.00002 -3.14157 0.00022 -3.14148 -3.14139 0.00009 -0.00006 3.14155 3.14155 -0.00002 0.00008 -3.14158 -3.14136 0.00016 3.14105 0.00036 -0.00068 -3.14137 -3.14105 -0.00035 0.00068 3.14138 -0.00008 -3.14158 3.14136 -0.00014 0.00006 3.14157 -3.14154 -0.00002 -0.00006 -3.14159 3.14154 0.00001 0.00000 3.14157 -3.14154 0.00003 -3.14157 0.00003 -0.00005 3.14156 0.00006 3.14159 -3.14155 -0.00002 -0.00005 -3.14158 3.14156 0.00003 -0.00007 -3.14159 3.14155 0.00003 0.00000 3.14159 3.14157 -0.00002 0.00000 -3.14153 3.14153 0.00000 0.00001 -3.14155 3.14151 -0.00005 0.00006 -3.14156 3.14159 -0.00004 0.00003 -3.14157 -3.14158 0.00001 -0.00002 3.14159 3.14157 -0.00001 0.00001 3.14159 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000965 0.000120 0.003834 0.000879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.024841e-06 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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 10 10 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 9 3 4 6 5 8 7 9 9 14 11 12 10 16 13 15 11 18 21 13 22 23 17 24 17 25 19 26 27 20 28 20 29 30 1.2616 1.4304 1.405 1.4196 1.4146 1.4057 1.4227 1.5246 1.5354 1.3995 1.4189 1.4614 1.4744 1.435 1.4622 1.4364 1.4328 1.4399 1.0975 1.3963 1.0967 1.0967 1.4388 1.0948 1.4126 1.0966 1.3952 1.0946 1.0959 1.3933 1.0966 1.4355 1.0956 1.0954 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 3 3 4 2 2 5 2 2 7 3 3 9 2 2 11 4 4 10 3 3 13 1 1 4 7 7 11 6 6 10 6 6 13 8 8 12 5 5 17 8 8 17 7 7 19 14 14 15 10 10 20 16 16 20 18 18 19 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 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 4 6 6 5 8 8 7 9 9 9 14 14 11 12 12 10 16 16 13 15 15 4 5 5 11 18 18 10 21 21 13 22 22 12 23 23 17 24 24 17 25 25 19 26 26 15 27 27 20 28 28 20 29 29 19 30 30 111.0643 121.9699 126.9657 110.4845 122.8942 126.6213 118.5407 106.8329 134.6263 106.4409 118.0558 135.5033 115.0386 115.5332 129.4282 116.6623 124.0315 119.3062 115.6024 114.765 129.6326 127.7454 127.0773 105.1773 121.8576 117.9657 120.1767 120.935 120.6636 118.4014 122.0909 118.7741 119.1351 121.9094 118.9502 119.1404 117.6203 121.8959 120.4838 119.998 120.4657 119.5363 120.4674 118.2632 121.2694 122.9396 118.4559 118.6046 121.1972 118.6366 120.1662 120.6765 119.8761 119.4474 120.387 120.0896 119.5234 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 D85 D86 D87 D88 D89 D90 D91 4 4 6 6 3 3 6 6 3 3 4 4 2 2 8 8 2 2 5 5 2 2 9 9 2 2 7 7 3 3 14 14 3 3 9 9 2 2 12 12 2 2 11 11 4 4 16 16 4 4 10 10 3 3 15 15 3 3 13 13 7 7 18 18 7 7 11 11 6 6 22 22 5 5 24 24 8 8 25 25 7 7 26 26 10 10 28 28 16 16 29 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 14 14 14 14 11 11 11 11 12 12 12 12 10 10 10 10 16 16 16 16 13 13 13 13 15 15 15 15 11 11 11 11 18 18 18 18 13 13 13 13 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 5 8 5 8 7 9 7 9 11 12 11 12 9 14 9 14 13 15 13 15 10 16 10 16 1 5 1 5 1 4 1 4 17 24 17 24 10 21 10 21 13 22 13 22 11 18 11 18 19 26 19 26 12 23 12 23 17 25 17 25 6 21 6 21 20 28 20 28 8 23 8 23 15 27 15 27 14 27 14 27 20 29 20 29 19 30 19 30 18 30 18 0.0001 -180.0089 180.0087 -0.0003 180.0069 0.0051 -0.0022 179.9961 -180.0063 -0.0036 0.0037 -179.9936 -0.0053 -180.0082 -179.9958 0.0013 0.0041 180.0071 179.9936 -0.0034 -0.0004 -179.9987 -179.998 0.0037 180.0109 -0.008 0.0087 -180.0102 -180.0106 0.008 -0.007 180.0117 0.0009 -179.9988 179.9969 -0.0027 -0.0026 180.0009 -180.0058 -0.0023 0.0037 -179.9977 180.0069 0.0055 0.0012 180.0014 -180.0004 -0.0003 -180.0012 -0.0021 0.0006 179.9997 -0.0039 179.9974 -180.0075 -0.0063 0.0033 -179.9998 180.007 0.0039 0.0004 -180.0031 180.0002 -0.0032 0.0001 179.9996 180.0002 -0.0003 0.0 -180.0013 180.0015 0.0002 -0.0007 -180.0004 179.9989 -0.0008 -0.0015 -180.0018 180.0015 0.0012 -0.0008 -180.0007 -179.9998 0.0003 -0.0002 179.9998 180.0003 0.0003 0.0005 180.0005 -179.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.20269999999988 AuxInfo=1/0/N:20,19,17,18,15,16,14,13,12,11,8,10,6,7,5,3,2,4,9,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:30O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s3;s1s4s5;s7;s6s10;s6;s8s12;s5;s8;s7;s14s15;s10;s16;s18s19;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.464736 0.000000 3.455268 1.353160 0.000000 2.433980 1.378081 2.259732 0.000000 2.404747 2.249231 1.373099 2.357785 0.000000 4.785574 1.387688 2.406045 2.459735 3.570758 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13243 0.85920 0.97395 0.84523 1.33921 1.11642 0.94853 0.37013 0.20154 0.33379 1.17414 0.81341 0.75725 0.38261 0.96772 0.96339 0.77773 0.03811 0.04738 0.21108 1.17412 0.81342 0.75604 0.38447 0.96473 0.96154 0.78753 0.04979 -0.02627 0.21016 1.17419 0.81355 0.74700 0.43731 0.94409 0.91823 0.80451 -0.04235 -0.05181 0.22582 1.17422 0.81361 0.75532 0.38241 0.93394 0.94117 0.79550 -0.08931 -0.35071 0.21472 1.17424 0.81372 0.75667 0.37760 0.93994 0.94089 0.78204 -0.15420 -0.40667 0.19499 1.17426 0.81365 0.75646 0.42938 0.94804 0.93033 0.77321 -0.12815 -0.18811 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AuxInfo=1/0/N:20,19,17,18,15,16,14,13,12,11,8,10,6,7,5,3,2,4,9,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:30O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s3;s1s4s5;s7;s6s10;s6;s8s12;s5;s8;s7;s14s15;s10;s16;s18s19;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.577256 0.000000 3.585447 1.430445 0.000000 2.504103 1.405031 2.337735 0.000000 2.506912 2.337433 1.414615 2.430526 0.000000 4.930331 1.419575 2.492326 2.527468 3.683068 0.000000 3.296244 2.430659 3.665303 1.422652 3.844851 2.940664 0.000000 4.923263 2.491214 1.405683 3.673029 2.519813 2.945581 4.904206 0.000000 1.261553 2.353508 2.363915 1.524561 1.535410 3.743923 2.719461 3.740057 0.000000 4.719303 2.756838 4.182552 2.465850 4.784955 2.481213 1.474434 5.147142 3.965919 0.000000 5.364844 2.394432 3.736222 2.869605 4.717351 1.418868 2.541086 4.356472 4.351068 1.432840 0.000000 5.982663 2.437096 2.808857 3.786498 4.210985 1.461432 4.389572 2.499182 4.731366 3.881775 2.604396 0.000000 5.981462 2.816828 2.426971 4.209147 3.784737 2.500730 5.155877 1.462164 4.731498 4.971694 3.851058 1.396306 0.000000 3.294357 3.640542 2.412906 3.822961 1.399524 4.887185 5.228382 2.913339 2.716919 6.180198 6.034726 5.131085 4.363722 0.000000 5.353538 3.745573 2.393936 4.713583 2.856255 4.373380 6.059239 1.436432 4.348891 6.481145 5.776250 3.868289 2.623102 2.505160 0.000000 3.332561 3.777055 4.860843 2.523511 4.712690 4.374100 1.434977 6.184995 3.298353 2.510849 3.833489 5.824543 6.557903 6.005759 7.226364 0.000000 4.686914 4.155440 2.732033 4.748686 2.428150 5.129639 6.168108 2.467323 3.940017 6.885259 6.448648 4.955388 3.870090 1.438804 1.412582 7.131703 0.000000 5.760738 4.196676 5.621484 3.773663 6.165235 3.793327 2.497655 6.568986 5.200290 1.439864 2.490049 5.092221 6.290849 7.564656 7.916569 2.852109 8.317096 0.000000 4.686792 4.884703 6.099516 3.782440 6.075491 5.183029 2.456808 7.360732 4.689209 2.865303 4.298029 6.639033 7.552658 7.389063 8.489198 1.395168 8.480714 2.454700 0.000000 5.752727 5.055872 6.421603 4.276013 6.699510 4.949137 2.855152 7.527800 5.490013 2.468393 3.769923 6.330346 7.438967 8.078801 8.794974 2.459830 9.009084 1.393334 1.435506 0.000000 6.458256 3.409878 4.665715 3.966450 5.747229 2.192287 3.519691 5.075220 5.446986 2.180268 1.097524 2.912640 4.291650 7.026643 6.511651 4.690429 7.321627 2.693169 4.907048 4.083102 0.000000 7.009140 3.434181 3.905367 4.709680 5.307092 2.209381 5.097137 3.484657 5.770508 4.308266 2.893591 1.096654 2.154848 6.211128 4.769737 6.513847 5.951356 5.311525 7.162214 6.645433 2.773990 0.000000 7.007341 3.913420 3.423932 5.305218 4.706435 3.485546 6.236218 2.212031 5.770715 5.965855 4.751445 2.154945 1.096701 5.071456 2.912959 7.645693 4.302862 7.231340 8.612803 8.432221 5.022818 2.464273 0.000000 3.228479 4.522399 3.424982 4.433167 2.185521 5.844986 5.768604 4.007796 3.076693 6.878728 6.901154 6.193426 5.458340 1.094823 3.487535 6.326725 2.206130 8.205381 7.721530 8.566432 7.932259 7.280302 6.155237 0.000000 6.445874 4.674787 3.405622 5.742865 3.952178 5.090662 7.051531 2.205235 5.443783 7.352222 6.509525 4.308720 2.930665 3.486465 1.096567 8.264860 2.173724 8.771878 9.498501 9.726037 7.129929 5.042279 2.796101 4.374424 0.000000 2.626313 4.148845 4.976974 2.757866 4.511803 5.018205 2.178272 6.367546 2.987267 3.495337 4.713333 6.417949 6.963616 5.668879 7.235657 1.094604 6.927211 3.946664 2.174863 3.460744 5.649829 7.216686 8.060240 5.808667 8.313423 0.000000 5.464002 5.250723 3.827905 5.797805 3.415634 6.209766 7.220302 3.452288 4.871234 7.975511 7.540214 5.950776 4.774071 2.184881 2.163010 8.124948 1.095881 9.404901 9.491118 10.069755 8.399819 6.904280 5.039533 2.516448 2.477841 7.844558 0.000000 6.784438 4.823443 6.248643 4.650039 6.961373 4.114996 3.491119 7.030388 6.133347 2.188438 2.699830 5.219001 6.530544 8.351265 8.431666 3.948725 8.978556 1.096624 3.451401 2.163238 2.436719 5.208441 7.370517 9.066919 9.202165 5.043288 10.074056 0.000000 5.135374 5.874801 7.016362 4.678918 6.841129 6.258451 3.450134 8.322460 5.374320 3.960797 5.393413 7.717692 8.593525 8.090447 9.386878 2.160964 9.267772 3.438772 1.095633 2.192608 5.980456 8.256645 9.663584 8.303392 10.421767 2.509140 10.239202 4.345696 0.000000 6.771625 6.122549 7.502161 5.371441 7.794413 5.916958 3.950433 8.579482 6.569065 3.460825 4.649932 7.248559 8.417347 9.172150 9.866876 3.443328 10.102571 2.161430 2.193269 1.095429 4.773707 7.460950 9.379799 9.645529 10.782303 4.357266 11.164609 2.493597 2.513950 0.000000 0.7354648 0.2750079 0.2001624 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= 216 216 216 216 216 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 9870 NPrTT= 51810 LenC2= 8888 LenP2D= 29959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.24D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -803.941765080141 -804.023464370030 -0.081699289889 -804.091583523452 -0.068119153422 -801.679528382156 2.412055141296 -803.969329308691 -2.289800926535 -804.164515824100 -0.195186515408 -804.176390333188 -0.011874509088 -804.178478909490 -0.002088576302 -804.179138433750 -0.000659524260 -804.179212205789 -0.000073772039 -804.179215821662 -0.000003615873 -804.179181231575 0.000034590087 -804.179180597127 0.000000634448 -804.179181471987 -0.000000874861 -804.179181555498 -0.000000083511 -804.179181637737 -0.000000082239 -804.179181642724 -0.000000004987 -804.179181642958 -0.000000000234 -804.179181643028 -0.000000000070 -804.179181643007 0.000000000021 -804.179181643019 -0.000000000012 -804.179181643 21 8.018074430003e+02 -4.616298513925e+03 1.637400602169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063915. IVT= 166890 IEndB= 166890 NGot= 4160749568 MDV= 3865082474 LenX= 3865082474 LenY= 3865033633 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95913134e-01 -1.31074786e+00 -1.02972859e-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 8 6 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 0.024183914 0.081027682 -0.000013772 0.048408004 -0.014893644 0.000016210 -0.057123021 -0.002772056 -0.000004717 0.002306060 0.011667740 -0.000000502 -0.009135481 0.022447527 -0.000011256 0.021553322 -0.010224844 0.000014318 -0.001504098 0.013334127 0.000015463 -0.005803189 0.007403003 0.000023220 -0.005324785 -0.046172849 0.000022414 -0.011946970 -0.023135305 0.000005496 0.000353376 -0.007216772 -0.000010096 -0.035412863 -0.009852681 -0.000020279 0.024770156 -0.029115652 0.000001868 -0.001453622 0.012630879 -0.000001872 -0.015706849 0.011647715 -0.000023965 0.017694378 0.016900728 -0.000021613 -0.013350704 -0.017939277 0.000008733 0.028122830 -0.002327847 -0.000036896 -0.011488762 0.024153097 0.000025896 0.007583240 -0.029311503 0.000008384 0.004799903 -0.004200976 0.000003852 0.000931685 -0.005733193 0.000003924 -0.003965527 -0.004537922 -0.000001660 -0.000272765 0.007634223 0.000001148 -0.005671806 -0.003345797 -0.000002232 -0.006359243 0.003226279 0.000001913 -0.005294266 0.001270583 -0.000003926 -0.000495069 -0.005811375 0.000009451 0.003565951 0.005157840 -0.000006502 0.006036202 -0.001909729 -0.000003002 0.081027682 0.016577459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -804.205626597094 -804.205648593961 -0.000021996867 -804.205631910565 0.000016683395 -804.205660265417 -0.000028354851 -804.205661775847 -0.000001510431 -804.205661820044 -0.000000044196 -804.205661851518 -0.000000031474 -804.205661854988 -0.000000003470 -804.205661855111 -0.000000000124 -804.205661855136 -0.000000000024 -804.205661855142 -0.000000000006 -804.205661855 11 8.001418342810e+02 -4.558660282966e+03 1.609560909701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063915. IVT= 166890 IEndB= 166890 NGot= 4160749568 MDV= 3865082474 LenX= 3865082474 LenY= 3865033633 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.765197 -9.999797 -9.934125 -9.933082 -9.933047 -9.931989 -9.928652 -9.926931 -9.926886 -9.925939 -9.925407 -9.923144 -9.922712 -9.921267 -9.920642 -9.917223 -9.916936 -9.916559 -9.915931 -9.909851 -0.955055 -0.835414 -0.798360 -0.767402 -0.757563 -0.726405 -0.704750 -0.688617 -0.667099 -0.651391 -0.616550 -0.590936 -0.576929 -0.548050 -0.542433 -0.511732 -0.507815 -0.474152 -0.470104 -0.441848 -0.440627 -0.428433 -0.411625 -0.410562 -0.396623 -0.393384 -0.388875 -0.380509 -0.377528 -0.363284 -0.357652 -0.351121 -0.345305 -0.343657 -0.328600 -0.313659 -0.311455 -0.307017 -0.303715 -0.282083 -0.272112 -0.253170 -0.238056 -0.213877 -0.209624 -0.193468 -0.126761 -0.093873 -0.059324 -0.043642 -0.019845 0.004165 0.015033 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1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13255 0.85911 0.97904 0.86542 1.32596 1.08539 0.94858 0.38652 0.22323 0.34895 1.17427 0.81353 0.75099 0.48432 0.93579 0.94286 0.76125 0.09567 0.01258 0.22012 1.17425 0.81355 0.74971 0.48562 0.93536 0.93888 0.77251 0.08728 -0.02607 0.22284 1.17428 0.81365 0.74353 0.48972 0.92642 0.89881 0.79732 -0.03817 -0.07838 0.23552 1.17433 0.81371 0.75095 0.44950 0.91163 0.91668 0.78449 -0.10807 -0.31432 0.22234 1.17431 0.81379 0.75283 0.43556 0.92683 0.91959 0.77645 -0.16799 -0.41851 0.20163 1.17436 0.81372 0.75221 0.49889 0.92772 0.90985 0.76163 -0.12905 -0.21695 0.20335 1.17433 0.81384 0.75471 0.43566 0.92619 0.91746 0.77383 -0.23936 -0.27955 0.20014 1.17465 0.81362 0.78641 0.39188 0.90327 0.86829 0.68062 0.30534 0.12479 0.17785 1.17436 0.81378 0.75272 0.45421 0.92368 0.90512 0.76951 -0.08907 -0.36835 0.21173 1.17438 0.81387 0.74962 0.61914 0.92233 0.93632 0.74242 0.28316 0.24546 0.24923 1.17439 0.81401 0.74993 0.56135 0.90978 0.93414 0.75868 0.12823 0.17700 0.25315 1.17440 0.81402 0.75038 0.56133 0.93328 0.91027 0.75616 0.19489 0.08503 0.25341 1.17440 0.81399 0.75382 0.58656 0.91245 0.95644 0.73098 0.06655 0.22847 0.22097 1.17441 0.81401 0.75393 0.56350 0.92708 0.92565 0.74393 0.11625 0.15665 0.24572 1.17436 0.81399 0.75225 0.56443 0.91962 0.94888 0.74892 0.05028 0.19741 0.23246 1.17442 0.81415 0.75573 0.51666 0.93120 0.91009 0.75562 0.12725 -0.02478 0.25057 1.17438 0.81397 0.75219 0.57232 0.91270 0.94493 0.75532 0.07949 0.20155 0.25045 1.17443 0.81409 0.75588 0.54116 0.93551 0.92269 0.73991 0.05147 0.05674 0.24444 1.17441 0.81413 0.75403 0.53754 0.94304 0.91038 0.75212 0.14368 -0.02903 0.24489 0.51431 0.23224 0.51461 0.24552 0.51423 0.24969 0.51293 0.21305 0.51451 0.24112 0.51075 0.19892 0.51493 0.25963 0.51637 0.23732 0.51530 0.25194 0.51563 0.25329 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C 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 -0.154751 -0.191368 -0.153934 0.037307 0.398759 0.585504 0.304271 0.522753 -0.226713 0.452323 -0.735928 -0.460659 -0.433164 -0.444647 -0.421138 -0.402608 -0.210920 -0.457298 -0.236316 -0.245185 0.253450 0.239865 0.236086 0.274014 0.244364 0.290338 0.225442 0.246308 0.232759 0.231084 0.00000 -2.05657197e-01 -1.42409110e+00 -1.43350989e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5227 -3.6197 -0.0004 3.6572 -87.5111 -109.9253 -120.3907 -1.3060 0.0008 0.0011 18.4313 -3.9829 -14.4484 -1.3060 0.0008 0.0011 -5.9454 -61.9294 0.0819 -3.8438 6.4054 0.0049 -2.6345 5.5489 0.0222 0.0023 -4286.0419 -1889.4839 -133.0797 10.9955 0.0365 -5.9344 0.0281 0.0258 0.0109 -995.3762 -977.1898 -366.5937 -0.0058 0.0120 0.7716 0 -804.2056619 5.551E-9 2.42E-4 13.7032182,-2.9612009,-10.7420173,-0.9709465,0.0006281,0.0008511 C01 [X(C19H10O1)] -0.2056572 -1.4240911 -0.0001434 @ -0.000016567 0.000192876 0.000013167 0.000144077 -0.000316821 -0.000004703 -0.000172039 -0.000073344 -0.000004116 -0.000795112 0.000634515 0.000014960 0.000422588 0.000385559 0.000014541 -0.000222924 0.000520225 0.000000786 0.000212975 -0.000528709 0.000005271 0.000399968 0.000402806 0.000001059 0.000197396 -0.001293693 -0.000040883 -0.000245256 0.000630575 0.000001064 0.000086116 -0.000109459 -0.000003253 -0.000173131 -0.000125552 0.000000613 0.000026072 -0.000202423 0.000000816 0.000197061 -0.000175355 0.000002305 -0.000082391 -0.000159086 -0.000002260 0.000121032 0.000072956 -0.000002247 -0.000048738 0.000027477 0.000000963 0.000188509 0.000032838 0.000000102 -0.000197484 0.000229845 0.000000186 -0.000083917 -0.000317209 -0.000000408 -0.000036195 0.000034196 0.000001439 0.000088606 0.000076962 -0.000000170 -0.000038948 0.000128029 -0.000000397 -0.000078370 -0.000074337 0.000000184 0.000072584 0.000012357 0.000000629 -0.000024436 -0.000062771 0.000000326 0.000085828 0.000071519 -0.000000046 -0.000047083 0.000011431 -0.000000191 0.000051967 -0.000138680 0.000000318 -0.000032187 0.000113275 -0.000000055 244.20269999999988 AuxInfo=1/0/N:20,19,17,18,15,16,14,13,12,11,8,10,6,7,5,3,2,4,9,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:30O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s3;s1s4s5;s7;s6s10;s6;s8s12;s5;s8;s7;s14s15;s10;s16;s18s19;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000055571 EM64L-G09RevD.01 25-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C19H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.20269999999988 0 1 AuxInfo=1/0/N:20,19,17,18,15,16,14,13,12,11,8,10,6,7,5,3,2,4,9,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:30O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s3;s1s4s5;s7;s6s10;s6;s8s12;s5;s8;s7;s14s15;s10;s16;s18s19;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13839.inp" -scrdir="/scratch/" chk=000055571-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000055571 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 12 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 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 12.0000000 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001291 0.000241 0.004009 0.001360 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.083992e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1344.7518719619 220 520 220 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.20269999999988 AuxInfo=1/0/N:20,19,17,18,15,16,14,13,12,11,8,10,6,7,5,3,2,4,9,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:30O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s3;s1s4s5;s7;s6s10;s6;s8s12;s5;s8;s7;s14s15;s10;s16;s18s19;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.577257 0.000000 3.585447 1.430445 0.000000 2.504104 1.405031 2.337735 0.000000 2.506912 2.337433 1.414615 2.430526 0.000000 4.930331 1.419575 2.492326 2.527467 3.683067 0.000000 3.296244 2.430659 3.665303 1.422651 3.844851 2.940664 0.000000 4.923263 2.491214 1.405683 3.673029 2.519812 2.945581 4.904205 0.000000 1.261553 2.353508 2.363916 1.524562 1.535410 3.743923 2.719461 3.740057 0.000000 4.719303 2.756839 4.182553 2.465850 4.784955 2.481213 1.474434 5.147143 3.965919 0.000000 5.364845 2.394432 3.736223 2.869605 4.717351 1.418869 2.541086 4.356472 4.351069 1.432840 0.000000 5.982663 2.437095 2.808857 3.786497 4.210984 1.461432 4.389572 2.499182 4.731366 3.881775 2.604396 0.000000 5.981462 2.816828 2.426972 4.209147 3.784737 2.500731 5.155877 1.462165 4.731499 4.971695 3.851058 1.396306 0.000000 3.294357 3.640542 2.412906 3.822961 1.399524 4.887185 5.228381 2.913339 2.716919 6.180198 6.034726 5.131084 4.363722 0.000000 5.353538 3.745573 2.393936 4.713583 2.856254 4.373380 6.059239 1.436432 4.348891 6.481145 5.776250 3.868289 2.623102 2.505160 0.000000 3.332562 3.777056 4.860844 2.523512 4.712691 4.374100 1.434977 6.184995 3.298353 2.510849 3.833489 5.824542 6.557903 6.005759 7.226364 0.000000 4.686913 4.155440 2.732032 4.748685 2.428149 5.129638 6.168107 2.467322 3.940017 6.885258 6.448648 4.955387 3.870090 1.438804 1.412582 7.131704 0.000000 5.760738 4.196676 5.621484 3.773663 6.165235 3.793326 2.497656 6.568986 5.200290 1.439864 2.490048 5.092220 6.290848 7.564656 7.916569 2.852109 8.317096 0.000000 4.686793 4.884703 6.099516 3.782440 6.075491 5.183029 2.456809 7.360733 4.689209 2.865303 4.298029 6.639033 7.552659 7.389063 8.489199 1.395168 8.480714 2.454700 0.000000 5.752728 5.055873 6.421604 4.276013 6.699510 4.949137 2.855153 7.527800 5.490014 2.468393 3.769923 6.330346 7.438968 8.078801 8.794975 2.459830 9.009085 1.393335 1.435506 0.000000 6.458256 3.409877 4.665714 3.966449 5.747229 2.192286 3.519691 5.075220 5.446986 2.180268 1.097523 2.912639 4.291649 7.026642 6.511651 4.690428 7.321626 2.693169 4.907048 4.083102 0.000000 7.009140 3.434181 3.905368 4.709680 5.307092 2.209381 5.097137 3.484657 5.770509 4.308266 2.893591 1.096654 2.154848 6.211129 4.769737 6.513847 5.951356 5.311524 7.162214 6.645433 2.773989 0.000000 7.007341 3.913420 3.423933 5.305218 4.706435 3.485547 6.236218 2.212031 5.770716 5.965856 4.751446 2.154946 1.096701 5.071456 2.912959 7.645694 4.302862 7.231340 8.612803 8.432222 5.022818 2.464274 0.000000 3.228478 4.522399 3.424981 4.433166 2.185520 5.844985 5.768603 4.007796 3.076692 6.878728 6.901153 6.193425 5.458340 1.094823 3.487534 6.326725 2.206130 8.205380 7.721530 8.566432 7.932258 7.280302 6.155237 0.000000 6.445873 4.674787 3.405622 5.742864 3.952178 5.090662 7.051530 2.205235 5.443783 7.352221 6.509526 4.308720 2.930665 3.486465 1.096567 8.264861 2.173723 8.771877 9.498501 9.726037 7.129929 5.042279 2.796101 4.374424 0.000000 2.626313 4.148846 4.976974 2.757866 4.511803 5.018205 2.178272 6.367546 2.987266 3.495337 4.713333 6.417948 6.963617 5.668879 7.235657 1.094604 6.927211 3.946664 2.174863 3.460744 5.649829 7.216686 8.060241 5.808666 8.313423 0.000000 5.464002 5.250723 3.827905 5.797805 3.415634 6.209767 7.220302 3.452288 4.871235 7.975511 7.540215 5.950776 4.774071 2.184881 2.163010 8.124948 1.095882 9.404901 9.491119 10.069756 8.399819 6.904281 5.039533 2.516448 2.477841 7.844558 0.000000 6.784439 4.823444 6.248644 4.650039 6.961374 4.114996 3.491120 7.030389 6.133347 2.188439 2.699830 5.219001 6.530545 8.351266 8.431667 3.948725 8.978556 1.096624 3.451401 2.163238 2.436720 5.208441 7.370518 9.066918 9.202166 5.043287 10.074056 0.000000 5.135375 5.874801 7.016363 4.678918 6.841130 6.258451 3.450135 8.322461 5.374320 3.960797 5.393413 7.717692 8.593525 8.090447 9.386878 2.160964 9.267772 3.438773 1.095633 2.192608 5.980456 8.256645 9.663584 8.303391 10.421767 2.509140 10.239202 4.345695 0.000000 6.771625 6.122549 7.502161 5.371440 7.794412 5.916958 3.950433 8.579481 6.569064 3.460825 4.649931 7.248558 8.417347 9.172150 9.866876 3.443327 10.102570 2.161430 2.193268 1.095428 4.773707 7.460949 9.379799 9.645528 10.782302 4.357265 11.164608 2.493596 2.513949 0.000000 C19H10O 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 0 244.20269999999988 AuxInfo=1/0/N:20,19,17,18,15,16,14,13,12,11,8,10,6,7,5,3,2,4,9,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:30O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s3;s1s4s5;s7;s6s10;s6;s8s12;s5;s8;s7;s14s15;s10;s16;s18s19;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7354648 0.2750079 0.2001624 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= 9870 NPrTT= 51810 LenC2= 8888 LenP2D= 29959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.24D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -803.983783481396 -804.055255784436 -0.071472303041 -804.094476495267 -0.039220710831 -803.732318369242 0.362158126026 -804.178205764510 -0.445887395268 -804.203779078739 -0.025573314230 -804.205419910078 -0.001640831339 -804.205637136377 -0.000217226299 -804.205670089814 -0.000032953437 -804.205675943450 -0.000005853636 -804.205658249477 0.000017693973 -804.205657958224 0.000000291253 -804.205658452349 -0.000000494126 -804.205658516919 -0.000000064570 -804.205658561493 -0.000000044574 -804.205658563131 -0.000000001638 -804.205658563207 -0.000000000076 -804.205658563247 -0.000000000040 -804.205658563256 -0.000000000009 -804.205658563 19 8.001418548022e+02 -4.558660305157e+03 1.609560919829e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064275. IVT= 167250 IEndB= 167250 NGot= 4160749568 MDV= 3865082114 LenX= 3865082114 LenY= 3865033273 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749044 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906092. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.09D-14 1.08D-09 XBig12= 1.35D+03 1.90D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.09D-14 1.08D-09 XBig12= 3.45D+02 2.96D+00. 90 vectors produced by pass 2 Test12= 1.09D-14 1.08D-09 XBig12= 2.09D+00 1.20D-01. 90 vectors produced by pass 3 Test12= 1.09D-14 1.08D-09 XBig12= 1.35D-03 3.35D-03. 80 vectors produced by pass 4 Test12= 1.09D-14 1.08D-09 XBig12= 4.05D-07 5.88D-05. 21 vectors produced by pass 5 Test12= 1.09D-14 1.08D-09 XBig12= 4.12D-11 4.53D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.08D-09 XBig12= 9.79D-15 9.79D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 463 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.455 -1.824 237.411 0.002 -0.003 75.235 797.636 -9.408 635.418 0.007 -0.009 116.084 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1741.800S 2017-05-25T04:04:07.000+02:00 -18.76520 -9.99980 -9.93412 -9.93308 -9.93305 -9.93199 -9.92865 -9.92693 -9.92689 -9.92594 -9.92541 -9.92314 -9.92271 -9.92127 -9.92064 -9.91722 -9.91693 -9.91656 -9.91593 -9.90985 -0.95506 -0.83541 -0.79836 -0.76740 -0.75756 -0.72640 -0.70475 -0.68862 -0.66710 -0.65139 -0.61655 -0.59094 -0.57693 -0.54805 -0.54243 -0.51173 -0.50781 -0.47415 -0.47010 -0.44185 -0.44063 -0.42843 -0.41163 -0.41056 -0.39662 -0.39338 -0.38887 -0.38051 -0.37753 -0.36328 -0.35765 -0.35112 -0.34530 -0.34366 -0.32860 -0.31366 -0.31145 -0.30702 -0.30371 -0.28208 -0.27211 -0.25317 -0.23806 -0.21388 -0.20962 -0.19347 -0.12676 -0.09387 -0.05932 -0.04364 -0.01984 0.00417 0.01503 0.06499 0.08788 0.09539 0.10143 0.10809 0.11399 0.11802 0.12169 0.12617 0.12830 0.13135 0.14874 0.15787 0.16254 0.17219 0.17962 0.18868 0.19741 0.21353 0.21522 0.21740 0.22711 0.23074 0.24047 0.24381 0.24609 0.24917 0.26479 0.26519 0.27575 0.27752 0.29240 0.29576 0.30237 0.30329 0.31155 0.31508 0.32050 0.32795 0.33010 0.33894 0.34045 0.34114 0.34757 0.35138 0.36129 0.36618 0.37253 0.37832 0.37997 0.38117 0.38412 0.38908 0.39357 0.39911 0.41932 0.42496 0.42578 0.43034 0.44456 0.45201 0.45414 0.46615 0.47430 0.47477 0.48095 0.49224 0.49474 0.49712 0.52290 0.53299 0.54403 0.54949 0.56291 0.59042 0.59059 0.60040 0.60056 0.60633 0.61598 0.64251 0.65381 0.67139 0.67886 0.68187 0.70015 0.70408 0.72550 0.73358 0.78074 0.78748 0.80975 0.83887 0.85323 0.87024 0.87825 0.90516 0.92854 0.94183 0.95778 0.96305 0.98001 0.98419 1.00012 1.00705 1.01616 1.03528 1.04144 1.11167 1.11491 1.13597 1.14222 1.15618 1.17393 1.18422 1.19559 1.20790 1.23283 1.24654 1.26259 1.29683 1.32580 1.37560 1.42090 1.42847 1.46540 1.71478 22.22011 22.43977 22.48098 22.51325 22.55141 22.56495 22.58214 22.60897 22.62752 22.63470 22.67511 22.69053 22.69763 22.73278 22.74058 22.76089 22.77786 22.81043 22.84774 41.55214 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C 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 -0.154754 -0.191370 -0.153941 0.037315 0.398764 0.585515 0.304253 0.522743 -0.226706 0.452324 -0.735923 -0.460661 -0.433161 -0.444647 -0.421131 -0.402606 -0.210918 -0.457297 -0.236317 -0.245188 0.253450 0.239865 0.236086 0.274015 0.244364 0.290334 0.225441 0.246308 0.232758 0.231085 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 O C C C C C C C C C C C C C C C C C C C -0.154754 -0.191370 -0.153941 0.037315 0.398764 0.585515 0.304253 0.522743 -0.226706 0.452324 -0.482473 -0.220796 -0.197075 -0.170632 -0.176767 -0.112272 0.014523 -0.210989 -0.003559 -0.014103 0.00000 -2.00718864e-01 1.42479037e+00 1.43040507e-04 3.69455304e+02 -1.82353059e+00 2.37411137e+02 1.73748374e-03 -2.63529015e-03 7.52345346e+01 -5.1429 -0.0008 0.0002 0.0008 7.9293 10.5768 62.8584 107.9935 126.4284 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.8530 107.9877 126.4279 170.3358 175.4915 206.5748 277.8041 280.1111 319.9918 345.4845 367.5293 404.3933 435.3028 443.6346 496.1127 510.3280 512.6345 530.9126 550.1970 557.2043 601.8431 620.0377 627.6067 669.2125 680.5450 733.0700 755.0875 772.9691 774.6162 778.1014 818.9223 841.2838 856.2104 860.2482 875.3798 882.1458 936.5460 939.2381 943.2893 976.3841 983.2711 991.4858 996.7071 1003.7591 1009.4496 1024.0683 1051.2791 1124.1032 1147.6491 1172.0121 1174.7259 1189.2807 1220.9476 1224.7150 1252.5852 1283.3838 1304.9801 1336.6129 1376.3010 1388.1097 1405.8975 1423.1513 1428.6910 1441.7885 1476.3615 1488.9318 1492.9444 1539.5323 1580.4395 1590.9527 1604.5189 1632.9209 1637.2372 1648.6419 3120.9325 3121.4477 3123.6670 3127.7105 3136.2083 3145.3090 3146.3544 3153.5355 3162.8029 3166.4333 5.7831 4.2996 7.4815 4.8884 5.9467 4.0556 8.2824 4.1531 5.0179 7.5443 5.5917 3.9256 4.2893 5.8221 3.2162 6.4778 3.3360 7.2492 3.1646 7.1054 6.0660 4.1484 6.7101 8.3424 3.4396 6.6001 1.7420 1.9474 1.4965 5.4730 1.8038 3.5989 6.6625 2.5785 6.2030 1.4841 1.8835 1.4632 6.3578 1.3733 1.4378 1.4047 4.6152 1.3341 3.8304 2.4933 2.4781 1.9988 1.5161 1.2513 1.1075 1.3236 2.0622 1.7584 2.0404 1.9414 3.5819 3.2045 2.7711 2.9618 3.3597 3.1926 2.8283 2.8159 3.2877 7.7540 4.1084 5.9425 7.9042 8.9295 7.1147 9.3141 7.7103 8.9300 1.0887 1.0866 1.0893 1.0870 1.0893 1.0962 1.0928 1.0949 1.0976 1.1003 0.0135 0.0295 0.0705 0.0836 0.1079 0.1020 0.3766 0.1920 0.3027 0.5306 0.4450 0.3782 0.4789 0.6751 0.4664 0.9940 0.5165 1.2039 0.5644 1.2998 1.2946 0.9397 1.5572 2.2012 0.9386 2.0897 0.5852 0.6855 0.5291 1.9523 0.7127 1.5008 2.8777 1.1243 2.8006 0.6805 0.9734 0.7605 3.3331 0.7714 0.8190 0.8136 2.7013 0.7919 2.2996 1.5406 1.6136 1.4881 1.1765 1.0126 0.9005 1.1030 1.8112 1.5540 1.8861 1.8840 3.5939 3.3730 3.0926 3.3625 3.9125 3.8098 3.4014 3.4488 4.2221 10.1281 5.3952 8.2985 11.6322 13.3165 10.7919 14.6327 12.1771 14.3006 6.2478 6.2379 6.2619 6.2651 6.3126 6.3893 6.3742 6.4154 6.4689 6.4999 3.5982 0.1249 0.0598 0.8793 2.1887 2.1163 1.8781 0.5266 0.4700 0.9206 1.3753 0.6315 4.1769 1.0151 13.1001 2.9285 8.2812 8.1590 0.0159 0.0053 0.5435 0.3137 6.5683 0.0809 8.6462 2.0358 9.0951 8.5569 94.4516 15.8316 15.2522 9.5590 4.3902 24.6523 32.3125 19.7926 28.8733 1.2547 1.7164 3.8524 8.9992 0.4643 73.6243 0.3792 8.5474 1.7239 5.3077 4.0752 16.6944 7.4258 0.6073 16.1923 18.4950 3.7964 6.6616 0.2136 13.9111 5.9840 0.4500 0.9066 4.6158 4.9176 1.5380 3.7899 11.4158 4.6201 28.5141 12.7943 66.2460 141.3060 12.6340 49.0668 8.8773 4.4149 0.4461 0.0881 9.8982 3.0471 14.8484 22.5237 29.0958 17.6484 31.9503 30.6185 8 6 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 0.00 0.00 0.20 0.00 0.00 0.17 0.00 0.00 0.10 0.00 0.00 0.17 0.00 0.00 0.05 0.00 0.00 0.14 0.00 0.00 0.09 0.00 0.00 -0.03 0.00 0.00 0.15 0.00 0.00 0.04 0.00 0.00 0.09 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 -0.02 0.00 0.00 -0.26 0.00 0.00 -0.12 0.00 0.00 -0.19 0.00 0.00 -0.24 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 -0.07 0.00 0.00 -0.18 0.00 0.00 -0.33 0.00 0.00 0.02 0.00 0.00 -0.41 0.00 0.00 -0.16 0.00 0.00 -0.29 0.00 0.00 -0.38 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.09 0.00 0.00 -0.03 0.00 0.00 -0.12 0.00 0.00 -0.15 0.00 0.00 0.07 0.00 0.00 0.13 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 0.25 0.00 0.00 -0.08 0.00 0.00 -0.23 0.00 0.00 0.22 0.00 0.00 -0.07 0.00 0.00 -0.27 0.00 0.00 0.07 0.00 0.00 0.19 0.00 0.00 -0.20 0.00 0.00 0.05 0.00 0.00 0.42 0.00 0.00 -0.15 0.00 0.00 -0.42 0.00 0.00 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