Gaussian 09 GINC-KIMIK2068 CBGUSER 000284647 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.1855999999998 0 1 AuxInfo=1/0/N:23,22,20,21,17,18,11,14,9,8,7,15,12,13,10,16,19,6,2,3,4,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1/rA:38OOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s7;s6s9;s2s10;s11s13;;s3s6s15;s15;s15;s4s5s12;s17;s18;s20s21;s1;s8;s9;s11;s14;s6;s17;s18;s20;s21;s22;s2;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23041.inp" -scrdir="/scratch/" chk=000284647.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284647 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 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 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 R37 R38 R39 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 14 15 15 15 17 17 18 18 20 20 21 21 22 23 23 23 10 23 13 34 16 19 38 19 12 16 28 8 9 11 10 24 12 25 13 14 26 19 14 27 16 17 18 20 29 21 30 22 31 22 32 33 35 36 37 1.3836 1.4476 1.3716 0.9977 1.2119 1.3691 0.9993 1.2057 1.4232 1.4187 1.0221 1.4131 1.4696 1.399 1.3879 1.0859 1.3475 1.0942 1.4249 1.4011 1.0937 1.5066 1.3933 1.0898 1.4955 1.401 1.401 1.3978 1.0914 1.3974 1.0904 1.3989 1.0897 1.3994 1.0896 1.0902 1.0939 1.0941 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 10 13 19 12 12 16 8 8 9 7 7 10 7 7 12 1 1 8 7 7 14 6 6 9 2 2 10 11 11 13 16 16 17 3 3 6 15 15 20 15 15 21 4 4 5 17 17 22 18 18 22 20 20 21 1 1 1 35 35 36 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 34 38 16 28 28 9 11 11 10 24 24 12 25 25 8 13 13 14 26 26 9 19 19 10 14 14 13 27 27 17 18 18 6 15 15 20 29 29 21 30 30 5 12 12 22 31 31 22 32 32 21 33 33 35 36 37 36 37 37 117.2372 110.8478 112.0686 124.4664 116.1261 119.3733 118.2483 120.4393 121.292 118.9001 119.7802 121.3168 124.9528 114.1036 120.9433 127.0774 112.3518 120.5662 120.7378 120.2337 119.0284 121.4047 116.6979 121.8869 122.2842 117.5429 120.1726 119.1825 121.1545 119.6624 118.8216 120.4751 120.6679 121.3206 125.6631 113.0154 119.4795 120.1232 120.3952 119.4862 120.3486 120.1592 121.8168 109.7212 128.2885 120.0814 119.8484 120.069 120.0817 119.8915 120.0261 120.1995 119.9099 119.8899 110.0436 110.3786 101.7587 111.9821 111.0839 111.1449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 10 10 10 34 34 38 38 16 16 28 28 12 12 28 28 9 9 11 11 8 8 11 11 8 8 9 9 7 7 24 24 7 7 25 25 1 1 8 8 7 7 26 26 6 6 9 9 2 2 10 10 17 17 18 18 16 16 18 18 16 16 17 17 15 15 29 29 15 15 30 30 17 17 31 31 18 18 32 32 1 1 1 1 1 2 2 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 10 10 23 23 23 13 13 19 19 12 12 12 12 16 16 16 16 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 8 13 35 36 37 10 14 5 12 9 19 9 19 3 15 3 15 10 24 10 24 12 25 12 25 14 26 14 26 1 13 1 13 6 19 6 19 2 14 2 14 13 27 13 27 4 5 4 5 11 27 11 27 3 6 3 6 20 29 20 29 21 30 21 30 22 31 22 31 22 32 22 32 21 33 21 33 20 33 20 33 -8.5345 172.2569 65.592 -58.5038 -176.5632 -1.6302 178.5726 7.2938 -177.121 177.3234 -3.8357 -0.5283 178.3126 0.0305 -179.6595 177.8172 -1.8728 178.7576 -1.854 0.3794 179.7678 128.9594 -50.8143 -52.6768 127.5495 -0.0501 -179.8816 -178.3782 1.7902 -179.5746 -0.4246 1.0467 -179.8033 178.8957 0.1153 -1.3451 179.8744 -0.3807 179.4113 -179.6474 0.1445 -0.2343 -179.9436 179.5993 -0.11 89.2029 -95.5775 -91.9623 83.2573 179.99 -0.2963 0.1883 179.902 -62.85 116.8241 115.0026 -65.3234 178.5856 -0.8825 0.7373 -178.7308 -178.3216 0.7884 -0.509 178.601 -0.443 179.9625 179.0236 -0.5709 -0.014 179.6779 -179.1257 0.5662 -0.0731 -179.7654 179.5204 -0.1718 0.3037 179.996 -179.3878 0.3046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 228 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 38 38 38 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= 14196 NPrTT= 73681 LenC2= 11320 LenP2D= 35619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.63D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00389 0.00631 0.01062 0.01303 0.01431 0.01709 0.01778 0.01894 0.01910 0.01966 0.01993 0.02015 0.02055 0.02064 0.02071 0.02084 0.02091 0.02096 0.02099 0.02101 0.02105 0.02107 0.02112 0.02123 0.02129 0.02148 0.02154 0.02351 0.03099 0.03502 0.04545 0.05126 0.10007 0.10594 0.13880 0.15209 0.15625 0.15954 0.15993 0.15997 0.15999 0.16000 0.16002 0.16004 0.16019 0.16054 0.16110 0.16408 0.16875 0.21618 0.21978 0.22104 0.22347 0.22809 0.23033 0.23318 0.23748 0.23990 0.24215 0.24630 0.24792 0.24986 0.25046 0.25366 0.25563 0.28678 0.29425 0.31435 0.32371 0.33870 0.33940 0.34338 0.34357 0.34432 0.34610 0.34685 0.34774 0.34796 0.34845 0.34858 0.34869 0.35429 0.38672 0.39581 0.40566 0.41277 0.41731 0.41784 0.42229 0.43970 0.44040 0.44311 0.45289 0.45691 0.45835 0.46068 0.46469 0.47056 0.47420 0.47794 0.48268 0.50114 0.50994 0.52519 0.59387 0.85214 1.00557 RFO step: Lambda=-3.28656826D-08. 1 2 3 0.00121440 0.00000105 0.00000000 0.00000059 0.00000003 0.00000003 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 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.66713 2.76520 2.63637 1.87962 2.39663 2.63191 1.88151 2.36727 2.68366 2.64905 1.92964 2.70068 2.77540 2.68999 2.65011 2.07002 2.59595 2.08192 2.69462 2.66286 2.06705 2.84669 2.65847 2.06682 2.83682 2.68127 2.68440 2.66332 2.06911 2.66838 2.07297 2.67484 2.06983 2.67272 2.07004 2.07038 2.09180 2.09148 2.07805 2.05517 1.89204 1.89833 2.15492 2.05451 2.07044 2.06080 2.06684 2.15480 2.09918 2.07931 2.10431 2.25274 2.00876 2.02123 2.21044 1.96802 2.10472 2.11446 2.09375 2.07417 2.09727 1.99930 2.18262 2.09589 2.10080 2.08635 2.09422 2.11829 2.07058 2.04906 2.15110 2.08277 2.11269 2.14559 2.02479 2.10089 2.06333 2.11894 2.09793 2.10713 2.07680 2.14843 1.95097 2.18331 2.09619 2.09217 2.09482 2.09676 2.09137 2.09495 2.09159 2.09690 2.09462 1.93591 1.93539 1.84168 1.91658 1.91600 1.91705 -0.01711 3.12879 1.08044 -1.05400 -3.12887 -0.01151 -3.13497 0.03800 -3.13506 2.61084 -0.62190 -0.44206 2.60839 -0.10244 3.05502 2.94970 -0.17603 3.13890 -0.03218 0.03729 -3.13380 2.71731 -0.45851 -0.46642 2.64094 -0.02913 3.06886 -3.12844 -0.03045 3.12690 -0.01931 0.01522 -3.13099 2.92106 -0.11923 -0.18610 3.05680 0.00613 3.12974 -3.13145 -0.00784 0.00257 3.12909 -3.09590 0.03062 2.25922 -0.91459 -0.97865 2.13072 3.13975 0.01282 0.01620 -3.11074 -0.37648 2.74893 2.74072 -0.41706 3.14027 0.00661 0.02208 -3.11158 -3.13568 -0.04996 -0.01893 3.06678 -0.00819 3.13679 3.12520 -0.01300 0.00193 3.12803 -3.08475 0.04135 -0.00901 -3.13758 3.12919 0.00062 0.01212 3.14071 -3.11395 0.01464 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00004 -0.00005 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00000 0.00003 0.00001 0.00003 0.00003 0.00001 -0.00004 -0.00005 -0.00006 0.00001 0.00001 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0.00063 0.00040 0.00038 0.00015 0.00000 0.00003 -0.00001 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00176 -0.00200 -0.00155 -0.00179 0.00001 0.00000 -0.00002 -0.00003 0.00009 0.00006 0.00022 0.00020 0.00005 0.00007 -0.00008 -0.00005 -0.00003 0.00005 0.00010 0.00019 0.00003 0.00000 0.00000 -0.00002 -0.00007 -0.00002 -0.00016 -0.00011 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00003 -0.00004 -0.00002 -0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00005 0.00000 -0.00004 -0.00013 0.00002 0.00001 0.00000 0.00005 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00002 0.00003 0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00009 -0.00002 0.00004 0.00000 -0.00005 0.00008 0.00000 -0.00008 0.00000 -0.00002 0.00002 -0.00018 0.00005 0.00013 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00016 0.00004 -0.00019 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00004 0.00005 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00007 -0.00008 0.00007 -0.00005 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00011 -0.00014 -0.00004 -0.00007 -0.00003 -0.00003 -0.00004 -0.00002 -0.00051 0.00017 0.00024 0.00023 0.00030 0.00011 0.00016 0.00005 0.00010 0.00007 0.00003 0.00006 0.00002 -0.00070 -0.00069 -0.00068 -0.00067 -0.00006 -0.00003 -0.00007 -0.00005 -0.00008 -0.00004 -0.00004 -0.00001 0.00011 0.00001 0.00010 0.00000 0.00004 0.00006 0.00001 0.00003 0.00004 0.00003 0.00002 0.00000 -0.00028 -0.00077 -0.00018 -0.00067 -0.00001 0.00000 -0.00003 -0.00001 -0.00046 -0.00051 -0.00055 -0.00060 0.00011 -0.00001 0.00019 0.00008 -0.00010 -0.00011 -0.00018 -0.00020 -0.00008 -0.00010 0.00004 0.00002 0.00007 -0.00001 0.00007 0.00000 -0.00003 0.00003 -0.00001 0.00005 0.00004 -0.00002 0.00012 0.00006 0.00000 0.00001 0.00006 0.00003 0.00001 -0.00003 0.00001 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0.00003 -0.00004 -0.00004 -0.00006 -0.00001 -0.00007 -0.00002 0.00074 0.00040 0.00048 0.00014 0.00004 0.00009 0.00000 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00204 -0.00278 -0.00173 -0.00246 0.00000 0.00000 -0.00005 -0.00004 -0.00037 -0.00045 -0.00032 -0.00040 0.00016 0.00007 0.00011 0.00002 -0.00013 -0.00006 -0.00008 -0.00001 -0.00006 -0.00010 0.00004 -0.00001 0.00000 -0.00003 -0.00008 -0.00011 -0.00003 0.00001 0.00002 0.00006 0.00006 0.00002 0.00009 0.00005 2.66714 2.76521 2.63644 1.87965 2.39664 2.63188 1.88152 2.36719 2.68348 2.64901 1.92966 2.70069 2.77545 2.68996 2.65010 2.07001 2.59593 2.08192 2.69460 2.66290 2.06707 2.84681 2.65846 2.06681 2.83689 2.68126 2.68437 2.66333 2.06910 2.66840 2.07298 2.67485 2.06983 2.67268 2.07004 2.07038 2.09179 2.09147 2.07805 2.05519 1.89211 1.89830 2.15514 2.05446 2.07029 2.06085 2.06684 2.15476 2.09919 2.07930 2.10432 2.25256 2.00878 2.02140 2.21046 1.96800 2.10472 2.11445 2.09379 2.07414 2.09744 1.99952 2.18226 2.09591 2.10079 2.08635 2.09423 2.11827 2.07059 2.04902 2.15115 2.08276 2.11274 2.14554 2.02479 2.10088 2.06333 2.11894 2.09795 2.10726 2.07665 2.14851 1.95088 2.18330 2.09621 2.09216 2.09482 2.09676 2.09133 2.09499 2.09157 2.09689 2.09465 1.93590 1.93541 1.84166 1.91659 1.91602 1.91702 -0.01721 3.12865 1.08042 -1.05405 -3.12888 -0.01155 -3.13505 0.03832 -3.13546 2.61237 -0.62010 -0.44065 2.61006 -0.10213 3.05540 2.95014 -0.17552 3.13894 -0.03214 0.03726 -3.13382 2.71661 -0.45895 -0.46706 2.64056 -0.02910 3.06889 -3.12849 -0.03049 3.12684 -0.01932 0.01516 -3.13100 2.92179 -0.11882 -0.18562 3.05695 0.00617 3.12983 -3.13145 -0.00779 0.00257 3.12910 -3.09590 0.03062 2.25718 -0.91737 -0.98038 2.12826 3.13975 0.01282 0.01615 -3.11078 -0.37684 2.74848 2.74040 -0.41746 3.14042 0.00668 0.02219 -3.11156 -3.13581 -0.05002 -0.01901 3.06678 -0.00825 3.13669 3.12524 -0.01301 0.00193 3.12800 -3.08483 0.04124 -0.00904 -3.13757 3.12921 0.00068 0.01218 3.14072 -3.11386 0.01469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.005776 0.001214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.552382e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 14 15 15 15 17 17 18 18 20 20 21 21 22 23 23 23 10 23 13 34 16 19 38 19 12 16 28 8 9 11 10 24 12 25 13 14 26 19 14 27 16 17 18 20 29 21 30 22 31 22 32 33 35 36 37 1.4114 1.4633 1.3951 0.9947 1.2682 1.3927 0.9957 1.2527 1.4201 1.4018 1.0211 1.4291 1.4687 1.4235 1.4024 1.0954 1.3737 1.1017 1.4259 1.4091 1.0938 1.5064 1.4068 1.0937 1.5012 1.4189 1.4205 1.4094 1.0949 1.412 1.097 1.4155 1.0953 1.4143 1.0954 1.0956 1.1069 1.1068 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 10 13 19 12 12 16 8 8 9 7 7 10 7 7 12 1 1 8 7 7 14 6 6 9 2 2 10 11 11 13 16 16 17 3 3 6 15 15 20 15 15 21 4 4 5 17 17 22 18 18 22 20 20 21 1 1 1 35 35 36 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 34 38 16 28 28 9 11 11 10 24 24 12 25 25 8 13 13 14 26 26 9 19 19 10 14 14 13 27 27 17 18 18 6 15 15 20 29 29 21 30 30 5 12 12 22 31 31 22 32 32 21 33 33 35 36 37 36 37 37 117.7525 108.4061 108.7665 123.4679 117.7149 118.6276 118.0753 118.4212 123.4609 120.2743 119.1357 120.5682 129.0723 115.0934 115.8081 126.6488 112.7591 120.5916 121.1496 119.9633 118.841 120.1645 114.5517 125.0549 120.0858 120.3669 119.5392 119.9901 121.3692 118.6352 117.4023 123.249 119.3342 121.0485 122.9332 116.0118 120.3719 118.2201 121.4064 120.2025 120.7299 118.9916 123.0961 111.7824 125.0945 120.103 119.8725 120.0242 120.1353 119.8269 120.0318 119.8395 120.1434 120.0129 110.9192 110.8899 105.5203 109.8119 109.7789 109.8389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 23 23 10 10 10 34 34 38 38 16 16 28 28 12 12 28 28 9 9 11 11 8 8 11 11 8 8 9 9 7 7 24 24 7 7 25 25 1 1 8 8 7 7 26 26 6 6 9 9 2 2 10 10 17 17 18 18 16 16 18 18 16 16 17 17 15 15 29 29 15 15 30 30 17 17 31 31 18 18 32 1 1 1 1 1 2 2 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 10 10 23 23 23 13 13 19 19 12 12 12 12 16 16 16 16 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 8 13 35 36 37 10 14 5 12 9 19 9 19 3 15 3 15 10 24 10 24 12 25 12 25 14 26 14 26 1 13 1 13 6 19 6 19 2 14 2 14 13 27 13 27 4 5 4 5 11 27 11 27 3 6 3 6 20 29 20 29 21 30 21 30 22 31 22 31 22 32 22 32 21 33 21 33 20 33 20 -0.9803 179.2666 61.9044 -60.3899 -179.2708 -0.6595 -179.6205 2.1775 -179.6255 149.59 -35.6324 -25.3282 149.4495 -5.8692 175.0395 169.0053 -10.086 179.8458 -1.8439 2.1364 -179.5534 155.6906 -26.2707 -26.7241 151.3146 -1.6691 175.8327 -179.2465 -1.7447 179.1579 -1.1065 0.8721 -179.3923 167.3641 -6.8312 -10.6629 175.1418 0.3512 179.3208 -179.4187 -0.4491 0.147 179.2837 -177.3823 1.7545 129.444 -52.4021 -56.0726 122.0813 179.8946 0.7344 0.9279 -178.2323 -21.5704 157.502 157.0318 -23.8958 179.9241 0.379 1.265 -178.2802 -179.6611 -2.8627 -1.0845 175.7138 -0.4695 179.7249 179.0609 -0.7447 0.1106 179.2228 -176.7432 2.3691 -0.516 -179.7699 179.2893 0.0354 0.6944 179.9493 -178.4161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.1855999999998 AuxInfo=1/0/N:23,22,20,21,17,18,11,14,9,8,7,15,12,13,10,16,19,6,2,3,4,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1/rA:38OOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s7;s6s9;s2s10;s11s13;;s3s6s15;s15;s15;s4s5s12;s17;s18;s20s21;s1;s8;s9;s11;s14;s6;s17;s18;s20;s21;s22;s2;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.686409 0.000000 8.643208 8.928428 0.000000 6.273819 6.561044 2.879662 0.000000 6.810979 6.366295 3.042633 2.251325 0.000000 7.253910 7.904427 2.295423 3.167526 3.334010 0.000000 3.730853 4.166518 5.249271 3.538552 3.503148 3.800379 0.000000 2.481188 3.707089 6.321779 4.317037 4.761954 4.793144 1.413075 0.000000 4.953531 5.635845 4.199488 3.202372 3.277829 2.416529 1.469625 2.474337 0.000000 1.383645 2.449366 7.442527 5.179497 5.492085 6.084407 2.412196 1.387902 3.744682 0.000000 4.167222 3.646629 5.562568 3.854533 3.117412 4.494846 1.398994 2.440705 2.500549 2.792616 0.000000 6.035667 6.516683 2.857414 2.352883 2.444262 1.423154 2.498909 3.601184 1.347486 4.804011 3.139797 0.000000 2.333350 1.371557 7.669915 5.404337 5.249415 6.547929 2.795482 2.442985 4.264759 1.424945 2.409930 5.172315 0.000000 3.633310 2.364245 6.830213 4.824338 4.171389 5.873554 2.433878 2.831021 3.786287 2.442814 1.401056 4.492400 1.393267 0.000000 9.616709 10.309857 2.412153 4.805402 5.014023 2.430663 6.230037 7.179688 4.836829 8.489579 6.850234 3.793480 8.961822 8.232093 0.000000 8.458174 8.980190 1.211921 3.376430 3.565930 1.418694 5.012594 6.039124 3.735301 7.280942 5.535444 2.514614 7.655967 6.889505 1.495467 0.000000 10.326162 11.215481 3.106888 5.356773 5.996732 3.476596 7.172585 7.974028 5.801859 9.293631 7.899166 4.769790 9.874419 9.248607 1.400991 2.493845 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-265.6849 41.7464 70.6735 -116.0641 13.0407 -168.3991 -2078.2390 -2371.5150 -317.4730 35.2478 9.0639 -31.7929 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 0 298.1855999999998 AuxInfo=1/0/N:23,22,20,21,17,18,11,14,9,8,7,15,12,13,10,16,19,6,2,3,4,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1/rA:38OOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s7;s6s9;s2s10;s11s13;;s3s6s15;s15;s15;s4s5s12;s17;s18;s20s21;s1;s8;s9;s11;s14;s6;s17;s18;s20;s21;s22;s2;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.672977 0.000000 8.780921 9.200138 0.000000 6.436603 6.297972 3.284911 0.000000 7.783048 7.392716 3.051904 2.326883 0.000000 7.403025 8.028753 2.325388 3.506187 3.006221 0.000000 3.793904 4.243737 5.275884 3.253070 4.107554 3.823360 0.000000 2.514278 3.726760 6.371180 4.374658 5.513796 4.891305 1.429139 0.000000 4.998795 5.711345 4.105194 3.036841 3.554362 2.421658 1.468679 2.484979 0.000000 1.411387 2.444196 7.571681 5.167707 6.392341 6.198405 2.455583 1.402377 3.778731 0.000000 4.218287 3.716030 5.715939 3.179252 3.786997 4.511366 1.423480 2.450557 2.547298 2.814308 0.000000 6.260909 6.692243 2.843158 2.401266 2.451201 1.420131 2.566602 3.771133 1.373718 4.985911 3.164783 0.000000 2.362716 1.395109 7.872228 5.109365 6.182035 6.640203 2.848648 2.456683 4.316464 1.425931 2.438544 5.314477 0.000000 3.671867 2.431008 7.042600 4.222013 4.994353 5.914263 2.467203 2.833267 3.832102 2.447523 1.409125 4.557802 1.406803 0.000000 9.779170 10.482239 2.435587 5.329690 4.466740 2.462600 6.279128 7.286120 4.857890 8.624526 6.922504 3.806912 9.095609 8.329871 0.000000 8.586986 9.162864 1.268244 3.833980 3.242198 1.401817 5.022961 6.097169 3.672610 7.387949 5.607926 2.485468 7.788617 7.001398 1.501178 0.000000 10.857535 11.622076 2.883134 6.116984 5.441504 3.711255 7.442593 8.400246 6.033109 9.741048 8.100076 4.956576 10.241617 9.494156 1.418867 2.495455 0.000000 10.061418 10.784732 3.700123 6.215173 5.050956 2.939655 6.607429 7.586806 5.197721 8.922782 7.250554 4.330567 9.404290 8.647114 1.420521 2.570949 2.450692 0.000000 6.821282 6.732796 2.729656 1.392746 1.252707 2.462484 3.169162 4.505303 2.556068 5.471724 3.151262 1.506401 5.452467 4.439687 4.359166 2.930488 5.342818 5.064127 0.000000 12.046316 12.889311 4.282727 7.509428 6.687604 4.889755 8.673133 9.594343 7.233096 10.958967 9.360240 6.219911 11.500523 10.764443 2.453905 3.802829 1.409369 2.827594 6.674293 0.000000 11.338051 12.143128 4.871102 7.591459 6.374906 4.335998 7.971413 8.894662 6.555930 10.242298 8.638516 5.736235 10.765025 10.028313 2.455575 3.854240 2.826111 1.412044 6.455136 2.448701 0.000000 12.267475 13.130396 5.107866 8.158841 7.093088 5.143340 8.907782 9.816701 7.459661 11.187433 9.601555 6.549731 11.740131 11.007600 2.836715 4.336570 2.447647 2.449391 7.153366 1.415464 1.414343 0.000000 1.463282 4.134952 8.959436 7.018216 8.423395 7.529346 4.362422 2.934849 5.255598 2.461014 5.155226 6.567093 3.715369 4.902902 9.764810 8.687000 10.775731 10.028154 7.361578 11.892415 11.223806 12.098874 0.000000 2.808355 4.615876 6.427597 4.886589 6.061798 4.888179 2.183293 1.095408 2.675491 2.174642 3.442067 3.992571 3.452755 3.928650 7.141310 6.067562 8.196699 7.425096 4.976292 9.328656 8.662625 9.538188 2.642898 0.000000 5.082793 6.229026 4.520506 4.026729 4.466519 2.585920 2.177886 2.670859 1.101705 4.055552 3.447779 2.102053 4.862373 4.613513 4.815819 3.871353 5.986937 5.002779 3.511739 7.072314 6.265069 7.193348 5.055223 2.437732 0.000000 5.309846 4.588742 5.263641 2.866889 2.906811 4.210944 2.185887 3.446172 2.793596 3.907208 1.093838 2.940902 3.421197 2.160822 6.490001 5.192856 7.670557 6.812137 2.571376 8.920670 8.196724 9.155827 6.232284 4.352041 3.798700 0.000000 4.518812 2.647505 7.600070 4.678756 5.235305 6.616223 3.464299 3.926575 4.730802 3.432039 2.187775 5.272235 2.156392 1.093712 8.962558 7.629966 10.120979 9.273848 4.902432 11.394523 10.651885 11.638059 5.844565 5.021982 5.579305 2.506389 0.000000 7.460485 8.263708 3.220832 4.409618 3.818242 1.021123 4.061102 4.985628 2.640206 6.326460 4.875577 2.099594 6.876403 6.249172 2.596512 2.092706 3.932964 2.602540 3.344131 4.907169 3.925801 4.906359 7.479005 4.860302 2.426042 4.666800 7.000995 0.000000 10.846391 11.575815 2.545157 5.792098 5.410454 3.991869 7.495265 8.438630 6.154019 9.741329 8.122445 5.037323 10.218977 9.480517 2.163625 2.653159 1.094925 3.432644 5.237942 2.189400 3.920654 3.449155 10.783152 8.256557 6.213025 7.709980 10.093232 4.429763 0.000000 9.448188 10.089954 4.034160 6.018284 4.721623 2.680242 6.007653 7.001995 4.672943 8.295063 6.598153 3.940596 8.730248 7.964680 2.194026 2.822010 3.450685 1.096971 4.765003 3.923257 2.167655 3.435543 9.481819 6.906647 4.477490 6.161432 8.574211 2.133581 4.343675 0.000000 12.901342 13.774540 4.942516 8.219074 7.512094 5.841395 9.578925 10.475321 8.150171 11.836383 10.270296 7.120688 12.391165 11.665496 3.444869 4.668509 2.173420 3.922888 7.493118 1.095306 3.441717 2.180535 12.712533 10.183777 8.001016 9.833990 12.291938 5.923643 2.525556 5.018370 0.000000 11.710776 12.514417 5.828844 8.350630 7.008346 5.006105 8.429243 9.318463 7.062666 10.639234 9.078219 6.359563 11.157984 10.435883 3.446784 4.742422 3.921371 2.175429 7.142096 3.441949 1.095419 2.179701 11.589165 9.084652 6.705265 8.641544 11.045166 4.441047 5.015778 2.488897 4.347796 0.000000 13.265826 14.172547 6.179437 9.252777 8.145252 6.215765 9.953497 10.834572 8.504685 12.209569 10.657973 7.627377 12.783413 12.061110 3.932314 5.432037 3.440494 3.441521 8.240289 2.182058 2.179646 1.095599 13.053573 10.522472 8.190051 10.209963 12.689997 5.922138 4.358240 4.336813 2.513691 2.510630 0.000000 2.114713 0.994651 9.702837 6.895496 8.118327 8.473365 4.650722 3.838264 6.085261 2.441308 4.390879 7.176677 1.952424 3.242403 10.924524 9.631755 12.046879 11.220054 7.362165 13.297515 12.557013 13.534119 3.509059 4.550295 6.462978 5.353728 3.609464 8.649931 12.000542 10.539358 14.172826 12.920561 14.564577 0.000000 2.126774 4.665596 8.853313 7.206460 8.370392 7.206109 4.299938 2.924522 5.022752 2.782383 5.223089 6.380701 4.094307 5.145604 9.388825 8.428640 10.450854 9.513005 7.345986 11.489803 10.648370 11.580784 1.106933 2.442120 4.638852 6.252008 6.126769 7.012761 10.564684 8.919449 12.347085 10.932631 12.496795 4.133270 0.000000 2.126281 4.656549 8.397061 6.569196 8.166289 7.162951 4.278250 2.915465 5.007117 2.771088 5.207903 6.234679 4.079697 5.132854 9.304778 8.210100 10.214072 9.694257 7.023680 11.349633 10.888404 11.659773 1.106766 2.432773 4.803570 6.251326 6.121260 7.188600 10.141104 9.256266 12.110250 11.339873 12.622342 4.126168 1.811269 0.000000 2.052210 4.521618 10.028194 8.026178 9.483216 8.625134 5.425519 4.005101 6.354316 3.340711 6.125112 7.662722 4.413649 5.713131 10.842682 9.773533 11.834487 11.099293 8.426134 12.939717 12.275307 13.144303 1.099655 3.737853 6.142213 7.213809 6.569807 8.562367 11.828104 10.551754 13.745235 12.623374 14.085410 3.712855 1.805091 1.805618 0.000000 7.079824 6.619934 3.699702 0.995654 2.399766 4.271713 4.050681 5.177283 3.968333 5.813720 3.683770 3.262688 5.549930 4.552754 5.875065 4.420348 6.570710 6.797465 1.955326 7.955151 8.144811 8.657251 7.775093 5.777403 4.989088 3.210025 4.794885 5.211289 6.174198 6.631818 8.612201 8.918941 9.740262 7.293813 8.030140 7.347170 8.747021 0.000000 0.6236389 0.0933373 0.0866975 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= 246 246 246 246 246 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 73681 LenC2= 11214 LenP2D= 35181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.76D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 246 246 246 246 246 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1085.84351644440 -1085.97820453531 -0.134688090918 -1086.10280643900 -0.124601903680 -1085.31823959571 0.784566843284 -1086.22388600391 -0.905646408198 -1086.27344280392 -0.049556800015 -1086.29096541502 -0.017522611099 -1086.29143972824 -0.000474313216 -1086.29147877121 -0.000039042967 -1086.29149510955 -0.000016338347 -1086.29154907910 -0.000053969549 -1086.29155389341 -0.000004814308 -1086.29155122814 0.000002665267 -1086.29155474245 -0.000003514309 -1086.29155483665 -0.000000094201 -1086.29155483963 -0.000000002977 -1086.29155483966 -0.000000000034 -1086.29155483975 -0.000000000090 -1086.29155483974 0.000000000010 -1086.29155484 19 1.082301480659e+03 -6.074896833453e+03 2.138325319296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.43512938e-01 -9.41025565e-01 -2.51690968e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011079569 -0.002143191 0.000442334 0.024654786 -0.005742080 -0.002364237 0.005783185 -0.022265934 0.070766558 0.002517361 -0.029513046 -0.001995425 0.008628298 0.050801687 0.045590717 0.000559269 -0.000107682 0.005633337 -0.009953801 -0.002974693 -0.004888222 -0.001132944 0.001924538 -0.002151578 0.011772116 0.002574218 -0.008434156 0.006797220 0.009292386 0.011172632 -0.001759932 0.008235898 0.012138034 -0.020727535 0.004136125 0.002099946 -0.009192156 0.001941993 0.000785141 -0.002611751 0.002147199 0.003014987 0.008560703 -0.002437375 0.005005204 0.005623099 0.022836583 -0.070870440 -0.000276515 -0.008307914 0.003689814 0.005079755 0.006978807 -0.001643230 -0.009377810 -0.032476925 -0.032869568 -0.005261983 -0.009445937 -0.000563416 -0.004561839 0.009400981 -0.003772925 -0.010386897 0.001696660 -0.005407167 0.014739225 0.000363651 0.000458490 -0.002389542 -0.003233231 -0.004115617 -0.006272071 -0.002068673 -0.003934143 -0.000207530 0.000373900 -0.001600808 0.002172874 0.000841634 0.001197459 -0.002957421 -0.000382930 0.000019601 0.001433600 -0.001785017 0.001168412 0.002325649 0.002856177 0.000751780 -0.002209430 -0.003110423 -0.000664643 -0.001506012 0.003549790 -0.001087570 -0.003359415 0.000329082 -0.001590120 -0.004159480 0.002353471 0.001533238 -0.004507865 0.000150658 -0.007509624 -0.005459168 -0.006162842 0.000107464 -0.002609858 -0.005643930 -0.006449132 -0.000845754 0.005016384 -0.003663125 0.070870440 0.014042297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1086.31479625023 -1086.31483898467 -0.000042734439 -1086.31483770264 0.000001282029 -1086.31483926990 -0.000001567266 -1086.31483933409 -0.000000064187 -1086.31483936082 -0.000000026730 -1086.31483936189 -0.000000001070 -1086.31483936195 -0.000000000061 -1086.31483936195 0.000000000007 -1086.31483936 9 1.081192668487e+03 -6.023926774709e+03 2.113412698353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -18.813955 -18.802128 -18.793302 -18.760235 -18.743378 -14.050189 -10.038339 -10.011236 -9.974077 -9.971907 -9.967707 -9.966219 -9.932157 -9.927216 -9.925479 -9.925006 -9.922941 -9.922610 -9.919627 -9.918021 -9.917701 -9.909401 -9.909080 -1.010975 -0.994009 -0.966065 -0.958365 -0.929756 -0.868662 -0.792577 -0.787901 -0.735892 -0.704470 -0.694771 -0.690009 -0.680459 -0.646935 -0.616255 -0.599385 -0.566211 -0.561175 -0.556183 -0.536499 -0.531279 -0.506186 -0.497734 -0.479303 -0.464797 -0.444835 -0.441929 -0.429646 -0.421322 -0.418004 -0.410105 -0.406571 -0.400808 -0.399505 -0.388183 -0.385829 -0.379594 -0.374861 -0.369575 -0.358004 -0.349146 -0.338599 -0.335732 -0.327551 -0.324848 -0.313641 -0.310940 -0.307808 -0.302494 -0.298715 -0.277977 -0.265914 -0.242550 -0.239121 -0.233478 -0.229037 -0.215318 -0.210923 -0.179304 -0.092303 -0.073516 -0.052655 -0.036477 -0.032856 -0.003563 0.011063 0.024662 0.045741 0.057933 0.075438 0.079399 0.085345 0.094421 0.095712 0.102713 0.114741 0.120296 0.126176 0.136409 0.144441 0.148120 0.152036 0.153672 0.155596 0.159414 0.165862 0.171850 0.183409 0.192499 0.200220 0.203557 0.213278 0.217469 0.218661 0.232559 0.244605 0.245415 0.249761 0.255198 0.261137 0.267939 0.270945 0.277882 0.287674 0.289092 0.294889 0.299946 0.306426 0.311475 0.326991 0.330085 0.332769 0.339255 0.347364 0.351567 0.359062 0.361228 0.366799 0.370834 0.375899 0.379027 0.382464 0.384125 0.393473 0.394384 0.399701 0.404459 0.409530 0.413418 0.417752 0.427399 0.429121 0.433597 0.443781 0.454512 0.457595 0.468974 0.472473 0.488257 0.490452 0.494527 0.496792 0.520245 0.526167 0.529604 0.559894 0.561980 0.574499 0.582058 0.589341 0.601625 0.612889 0.613027 0.618949 0.634328 0.651790 0.665165 0.669604 0.678278 0.688095 0.702211 0.708137 0.726802 0.736604 0.753067 0.773252 0.779150 0.803261 0.804387 0.822400 0.843837 0.852494 0.865926 0.871339 0.878757 0.898231 0.904971 0.908290 0.933430 0.941686 0.948299 0.956408 0.969567 0.974463 0.990316 1.004971 1.028588 1.030584 1.034845 1.037730 1.047550 1.066008 1.072766 1.080063 1.106613 1.108584 1.131235 1.152411 1.167712 1.169235 1.213341 1.242615 1.249340 1.301897 1.318891 1.333268 1.428485 1.455753 1.472776 1.673148 1.721437 1.735435 1.747742 1.778315 22.248466 22.306567 22.450954 22.486802 22.497874 22.526725 22.540516 22.553520 22.579149 22.584643 22.639425 22.650868 22.665835 22.709490 22.734013 22.761131 22.782068 31.498778 41.476507 41.520039 41.540294 41.551013 41.567107 29.116963 29.115721 29.116814 29.116827 29.117134 22.044490 15.956424 15.956556 15.955199 15.955401 15.958501 15.955939 15.953713 15.954798 15.955160 15.953988 15.955929 15.956059 15.955714 15.953585 15.954550 15.954198 15.954761 2.499029 2.468399 2.665339 2.435205 2.851978 2.153188 1.513846 1.567570 1.687992 1.669210 1.671632 1.619493 1.740573 1.685467 1.698302 1.732807 1.566202 1.518525 1.567570 1.703194 1.685723 1.598276 1.328678 1.437850 1.593805 1.468779 1.484727 1.184125 1.690319 1.414722 1.437809 1.590658 1.928842 1.449207 1.223654 1.409181 1.650911 1.405819 1.233848 2.183609 1.586924 1.626698 1.357009 2.018791 1.511932 1.438299 1.661706 1.981395 1.965763 1.767703 1.626816 2.373355 1.198026 1.381692 2.081366 1.878803 2.088926 1.976907 1.789732 1.702809 1.872565 1.381966 1.537476 2.010777 1.808051 1.916825 1.989678 1.515090 1.506278 1.362470 1.601717 1.524469 1.716624 1.451521 1.536880 1.590655 1.155224 1.463367 1.620624 1.435732 1.765913 1.574643 1.277643 1.481087 2.245666 1.522812 1.986625 1.957214 1.574845 1.304516 1.214496 1.309379 1.160030 1.915264 1.414327 1.443749 1.558757 1.685644 1.599648 1.642067 1.421617 1.874155 1.608785 1.692818 1.783660 1.541376 1.551218 1.475525 1.572322 1.443557 1.817357 1.382262 1.611061 2.032212 1.727945 1.806236 1.671939 1.963908 2.227092 1.458791 1.868170 1.876400 1.764753 1.861668 1.822710 1.678568 1.918458 2.002122 1.933612 1.797480 2.111455 2.018037 2.149525 1.972112 2.038885 2.189839 1.810028 1.685092 2.123114 2.318931 2.590201 1.838673 2.383526 2.425541 2.024748 2.451225 2.644178 2.240609 2.068400 2.455854 2.301448 2.792741 3.330104 2.067821 2.579263 2.049505 2.363717 2.293764 2.406940 2.432867 2.555694 2.759024 2.544542 2.438601 2.652871 2.614358 2.530080 2.659878 2.735261 2.696338 2.600340 2.834062 2.719259 2.847417 2.882029 2.892122 2.913034 2.938251 2.834281 2.860184 2.739418 2.748974 2.867801 2.816508 2.777469 2.916217 2.957573 2.776025 2.697652 2.939787 2.875744 2.902680 2.692254 2.831622 2.802385 2.928284 2.627697 2.817997 2.874699 2.647621 2.882922 2.722388 2.668304 2.731034 2.790092 2.939737 3.703720 3.154360 2.897287 4.856428 5.179707 5.068421 5.202842 5.385860 57.410239 57.409309 57.408076 57.409199 57.390472 57.394158 57.405995 57.404986 57.402052 57.406228 57.395328 57.390502 57.396237 57.400247 57.398104 57.381188 57.382094 80.072707 105.853379 105.845560 105.841033 105.841960 105.842053 1.081192668487D+03 PT8283.200S 2018-03-29T15:30:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.312382 -0.421228 -0.176909 -0.390078 -0.194536 -0.482868 0.462368 -0.524669 -0.551254 0.227432 -0.397062 0.490277 0.124810 -0.353079 0.260497 0.114715 -0.385488 -0.399657 0.071855 -0.220008 -0.217363 -0.229647 -0.527406 0.254410 0.232389 0.279408 0.259574 0.319090 0.258340 0.259337 0.237316 0.237069 0.236972 0.377131 0.226100 0.232163 0.241979 0.380398 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-0.27795 0.06268 -0.23700 0.12686 0.07453 0.07078 0.00042 -0.03674 0.06440 0.04837 -0.28136 0.00065 -0.00629 -0.37808 0.41482 0.01082 -0.05399 -0.05942 -0.03702 0.01008 0.01164 -0.00147 0.00178 0.08313 -0.00511 0.02732 -0.00994 -0.01595 0.00526 0.01115 -0.00249 -0.01476 0.03369 0.00181 -0.00212 -0.00719 0.00753 0.00472 -0.00193 -0.00062 -0.00524 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13228 0.85946 0.93620 0.90606 1.14256 1.22975 1.06793 0.38062 0.40839 0.26416 1.13230 0.85944 0.94884 0.89901 0.99759 1.26269 1.19582 0.24826 0.47620 0.40226 1.13253 0.85916 0.97416 0.87072 1.31060 1.02388 1.03781 0.44007 0.32248 0.27181 1.13238 0.85933 0.95674 0.89094 1.21621 1.16562 1.05976 0.44382 0.38909 0.26861 1.13255 0.85912 0.97749 0.86572 1.06471 1.09476 1.20993 0.35366 0.31623 0.34811 1.15914 0.83110 0.82210 0.75996 0.96256 1.12421 1.03167 0.15187 0.40597 0.25395 1.17433 0.81396 0.75342 0.42366 0.89639 0.82812 0.88458 -0.14847 0.04277 -0.17968 1.17429 0.81401 0.74223 0.56334 0.90135 0.83880 0.90224 0.10788 0.25633 0.21251 1.17434 0.81398 0.74608 0.59295 0.91091 0.78599 0.92301 0.07137 0.27995 0.17337 1.17437 0.81395 0.76407 0.32651 0.86965 0.84782 0.83912 0.01817 0.14194 -0.00797 1.17436 0.81401 0.75085 0.56486 0.92443 0.81805 0.87326 0.09810 0.19214 0.14420 1.17432 0.81411 0.75873 0.29693 0.84406 0.84647 0.89071 -0.09224 0.18976 -0.15424 1.17440 0.81396 0.77038 0.34048 0.77820 0.85761 0.91083 -0.00386 0.15342 0.07693 1.17433 0.81410 0.74889 0.53788 0.91578 0.82687 0.89086 0.03672 0.22066 0.17797 1.17435 0.81390 0.75283 0.47541 0.89537 0.88686 0.82453 -0.05430 -0.13079 0.10424 1.17451 0.81399 0.79104 0.24580 0.89033 0.77968 0.82283 0.08671 0.14124 0.08122 1.17440 0.81402 0.75577 0.56201 0.90206 0.89344 0.80900 0.03868 0.20089 0.19351 1.17439 0.81402 0.75110 0.56232 0.92101 0.88455 0.80483 0.14533 0.12030 0.18658 1.17462 0.81376 0.80205 0.29908 0.74517 0.78295 0.90796 0.17689 0.09731 0.15886 1.17442 0.81414 0.75610 0.52852 0.92193 0.87874 0.80440 0.09439 0.10124 0.15027 1.17442 0.81414 0.75576 0.52217 0.90073 0.89170 0.81192 -0.01305 0.16208 0.21390 1.17444 0.81416 0.75888 0.52591 0.92598 0.86642 0.80293 0.13598 0.04518 0.17587 1.17436 0.81431 0.74893 0.68687 0.96876 0.89605 0.76720 0.21533 0.15427 0.09702 0.51468 0.24193 0.51393 0.26847 0.51687 0.23148 0.51078 0.23455 0.49449 0.19275 0.51002 0.21595 0.51645 0.25724 0.51520 0.25044 0.51544 0.25311 0.51523 0.25065 0.47157 0.14661 0.51154 0.26279 0.51110 0.25867 0.51259 0.24207 0.47365 0.14513 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 36 37 38 O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.327413 -0.422413 -0.243197 -0.382522 -0.222285 -0.502532 0.510919 -0.512976 -0.471953 0.212371 -0.354265 0.431403 0.127649 -0.344070 0.257590 0.172654 -0.343791 -0.364410 0.041333 -0.224137 -0.233760 -0.225751 -0.523078 0.243386 0.217599 0.251651 0.254678 0.312763 0.274027 0.226306 0.234356 0.231455 0.234122 0.381821 0.225669 0.230227 0.245350 0.381225 0.00000 3.68398851e-02 -2.40556328e-01 -2.63304723e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0936 -0.6114 -6.6925 6.7211 -112.7458 -133.6838 -124.4859 -11.4598 -1.3226 -0.2485 10.8927 -10.0453 -0.8474 -11.4598 -1.3226 -0.2485 -147.2055 2.2852 -59.0257 -8.1429 -56.5648 -154.2334 65.4162 -20.6128 -35.8290 44.9150 -11894.6073 -661.6904 -1469.2049 -163.3271 -195.6310 70.1939 -75.1376 48.1211 -109.7328 -2258.8711 -2393.3089 -362.9779 -12.3054 31.4393 -58.0690 0 -1086.3148394 8.82E-9 1.521E-5 8.0984507,-7.4684221,-0.6300286,-8.5201014,-0.9832968,-0.1847365 C01 [X(C17H15N1O5)] 0.0368399 -0.2405563 -2.6330472 @ -0.000000720 0.000001470 0.000005066 0.000007758 0.000006073 0.000007590 -0.000008134 -0.000003632 -0.000001949 -0.000014203 0.000014060 -0.000011803 0.000030150 -0.000011990 -0.000033190 0.000064634 -0.000029265 0.000028920 0.000001180 0.000004708 0.000011228 0.000017724 -0.000007719 0.000000921 -0.000000187 0.000001392 0.000004124 -0.000008776 0.000002263 0.000001341 -0.000019551 -0.000010706 -0.000022455 -0.000066471 0.000043261 -0.000039913 -0.000021979 -0.000003706 -0.000011940 0.000018269 0.000005286 0.000007703 -0.000012632 0.000004940 -0.000002306 -0.000000863 0.000005626 -0.000000711 0.000005488 -0.000005583 0.000006424 0.000013898 -0.000014718 0.000013005 0.000004050 -0.000015599 0.000060754 -0.000000981 -0.000000122 0.000003798 -0.000019221 -0.000007163 -0.000005495 0.000009869 0.000015961 -0.000010745 -0.000007455 -0.000003468 -0.000005355 -0.000001171 0.000003584 0.000005412 0.000006312 0.000001527 0.000000330 -0.000004554 0.000005125 0.000003752 -0.000002928 0.000000640 -0.000004217 -0.000010723 -0.000000206 -0.000005923 0.000002513 0.000006448 0.000001074 -0.000008735 0.000006867 -0.000006452 -0.000000482 0.000000058 0.000000592 0.000004513 -0.000000599 0.000002490 -0.000000211 -0.000004525 0.000001084 0.000013574 -0.000005865 -0.000008078 0.000002572 -0.000005419 0.000004598 0.000005767 -0.000001748 -0.000001126 -0.000000175 -0.000006039 0.000001979 0.000001881 0.000008786 -0.000000526 298.1855999999998 AuxInfo=1/0/N:23,22,20,21,17,18,11,14,9,8,7,15,12,13,10,16,19,6,2,3,4,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1/rA:38OOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s7;s6s9;s2s10;s11s13;;s3s6s15;s15;s15;s4s5s12;s17;s18;s20s21;s1;s8;s9;s11;s14;s6;s17;s18;s20;s21;s22;s2;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000284647 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H15NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1855999999998 0 1 AuxInfo=1/0/N:23,22,20,21,17,18,11,14,9,8,7,15,12,13,10,16,19,6,2,3,4,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1/rA:38OOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s7;s6s9;s2s10;s11s13;;s3s6s15;s15;s15;s4s5s12;s17;s18;s20s21;s1;s8;s9;s11;s14;s6;s17;s18;s20;s21;s22;s2;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24035.inp" -scrdir="/scratch/" chk=000284647-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284647 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 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 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| 0.000127 0.000040 0.102029 0.027476 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.608564e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1743.0065571694 260 612 260 82 82 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 38 38 38 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 0 0 0 298.1855999999998 AuxInfo=1/0/N:23,22,20,21,17,18,11,14,9,8,7,15,12,13,10,16,19,6,2,3,4,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1/rA:38OOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s7;s6s9;s2s10;s11s13;;s3s6s15;s15;s15;s4s5s12;s17;s18;s20s21;s1;s8;s9;s11;s14;s6;s17;s18;s20;s21;s22;s2;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.672977 0.000000 8.780922 9.200138 0.000000 6.436604 6.297972 3.284912 0.000000 7.783049 7.392716 3.051903 2.326884 0.000000 7.403025 8.028753 2.325388 3.506187 3.006221 0.000000 3.793904 4.243737 5.275885 3.253070 4.107554 3.823360 0.000000 2.514277 3.726760 6.371181 4.374659 5.513797 4.891306 1.429139 0.000000 4.998794 5.711345 4.105195 3.036842 3.554362 2.421659 1.468679 2.484979 0.000000 1.411387 2.444196 7.571681 5.167707 6.392342 6.198406 2.455583 1.402377 3.778731 0.000000 4.218286 3.716029 5.715940 3.179253 3.786998 4.511367 1.423480 2.450557 2.547298 2.814308 0.000000 6.260909 6.692242 2.843158 2.401266 2.451200 1.420132 2.566602 3.771133 1.373718 4.985911 3.164783 0.000000 2.362716 1.395109 7.872228 5.109365 6.182036 6.640203 2.848648 2.456683 4.316464 1.425931 2.438544 5.314477 0.000000 3.671867 2.431008 7.042600 4.222013 4.994354 5.914263 2.467202 2.833267 3.832102 2.447522 1.409124 4.557801 1.406803 0.000000 9.779170 10.482239 2.435588 5.329691 4.466740 2.462600 6.279128 7.286121 4.857890 8.624527 6.922505 3.806912 9.095609 8.329871 0.000000 8.586986 9.162863 1.268244 3.833980 3.242197 1.401817 5.022961 6.097169 3.672610 7.387949 5.607926 2.485468 7.788616 7.001398 1.501179 0.000000 10.857535 11.622076 2.883134 6.116985 5.441504 3.711255 7.442594 8.400247 6.033109 9.741048 8.100077 4.956577 10.241618 9.494156 1.418867 2.495455 0.000000 10.061418 10.784732 3.700122 6.215173 5.050955 2.939655 6.607430 7.586807 5.197721 8.922783 7.250555 4.330568 9.404291 8.647114 1.420520 2.570949 2.450692 0.000000 6.821282 6.732796 2.729656 1.392747 1.252707 2.462483 3.169162 4.505304 2.556068 5.471725 3.151263 1.506401 5.452467 4.439687 4.359166 2.930488 5.342817 5.064126 0.000000 12.046316 12.889311 4.282726 7.509428 6.687603 4.889755 8.673134 9.594343 7.233096 10.958967 9.360241 6.219911 11.500523 10.764443 2.453905 3.802829 1.409369 2.827594 6.674293 0.000000 11.338051 12.143128 4.871102 7.591459 6.374905 4.335998 7.971413 8.894662 6.555930 10.242298 8.638516 5.736235 10.765025 10.028312 2.455575 3.854240 2.826111 1.412044 6.455136 2.448701 0.000000 12.267476 13.130397 5.107866 8.158841 7.093088 5.143341 8.907783 9.816702 7.459662 11.187434 9.601555 6.549732 11.740132 11.007600 2.836715 4.336571 2.447647 2.449391 7.153366 1.415464 1.414344 0.000000 1.463281 4.134951 8.959437 7.018216 8.423395 7.529347 4.362422 2.934848 5.255599 2.461014 5.155225 6.567093 3.715369 4.902901 9.764811 8.687000 10.775732 10.028155 7.361578 11.892416 11.223807 12.098875 0.000000 2.808355 4.615875 6.427598 4.886589 6.061798 4.888180 2.183293 1.095407 2.675491 2.174641 3.442067 3.992571 3.452754 3.928649 7.141311 6.067562 8.196700 7.425097 4.976292 9.328656 8.662626 9.538189 2.642898 0.000000 5.082794 6.229026 4.520506 4.026729 4.466519 2.585920 2.177886 2.670860 1.101705 4.055553 3.447780 2.102053 4.862374 4.613513 4.815818 3.871352 5.986936 5.002779 3.511738 7.072314 6.265068 7.193348 5.055223 2.437733 0.000000 5.309846 4.588743 5.263640 2.866890 2.906812 4.210943 2.185887 3.446172 2.793595 3.907208 1.093838 2.940902 3.421197 2.160823 6.490001 5.192855 7.670557 6.812137 2.571376 8.920670 8.196723 9.155827 6.232284 4.352041 3.798700 0.000000 4.518811 2.647505 7.600070 4.678756 5.235305 6.616223 3.464298 3.926574 4.730802 3.432039 2.187774 5.272234 2.156392 1.093712 8.962558 7.629966 10.120979 9.273848 4.902433 11.394523 10.651884 11.638059 5.844565 5.021981 5.579304 2.506389 0.000000 7.460485 8.263708 3.220832 4.409619 3.818242 1.021123 4.061103 4.985629 2.640206 6.326461 4.875578 2.099595 6.876404 6.249172 2.596511 2.092706 3.932964 2.602540 3.344131 4.907169 3.925801 4.906359 7.479005 4.860303 2.426042 4.666800 7.000995 0.000000 10.846391 11.575815 2.545156 5.792098 5.410454 3.991869 7.495266 8.438631 6.154019 9.741329 8.122446 5.037323 10.218977 9.480517 2.163626 2.653160 1.094926 3.432644 5.237941 2.189400 3.920654 3.449156 10.783153 8.256558 6.213025 7.709980 10.093232 4.429764 0.000000 9.448188 10.089954 4.034160 6.018285 4.721623 2.680242 6.007654 7.001995 4.672943 8.295064 6.598154 3.940597 8.730249 7.964681 2.194026 2.822010 3.450685 1.096971 4.765004 3.923257 2.167655 3.435543 9.481820 6.906648 4.477490 6.161432 8.574211 2.133581 4.343676 0.000000 12.901341 13.774539 4.942516 8.219074 7.512094 5.841395 9.578925 10.475321 8.150171 11.836383 10.270296 7.120687 12.391164 11.665495 3.444869 4.668509 2.173419 3.922888 7.493117 1.095306 3.441717 2.180535 12.712534 10.183777 8.001015 9.833990 12.291937 5.923642 2.525556 5.018369 0.000000 11.710775 12.514416 5.828843 8.350630 7.008345 5.006104 8.429243 9.318463 7.062666 10.639234 9.078219 6.359563 11.157984 10.435883 3.446783 4.742421 3.921370 2.175428 7.142096 3.441949 1.095419 2.179701 11.589165 9.084652 6.705264 8.641543 11.045165 4.441046 5.015778 2.488896 4.347796 0.000000 13.265826 14.172547 6.179437 9.252778 8.145252 6.215765 9.953498 10.834572 8.504686 12.209569 10.657973 7.627377 12.783413 12.061111 3.932313 5.432037 3.440495 3.441521 8.240289 2.182058 2.179647 1.095599 13.053574 10.522472 8.190051 10.209963 12.689997 5.922138 4.358241 4.336813 2.513692 2.510630 0.000000 2.114713 0.994651 9.702838 6.895497 8.118328 8.473366 4.650722 3.838264 6.085262 2.441308 4.390879 7.176677 1.952424 3.242403 10.924524 9.631756 12.046879 11.220055 7.362165 13.297516 12.557013 13.534120 3.509058 4.550294 6.462978 5.353729 3.609464 8.649932 12.000543 10.539359 14.172826 12.920561 14.564578 0.000000 2.126773 4.665595 8.853314 7.206460 8.370392 7.206109 4.299938 2.924521 5.022752 2.782383 5.223089 6.380701 4.094307 5.145603 9.388826 8.428640 10.450854 9.513005 7.345986 11.489804 10.648370 11.580784 1.106933 2.442120 4.638853 6.252008 6.126768 7.012761 10.564684 8.919449 12.347085 10.932631 12.496795 4.133270 0.000000 2.126280 4.656549 8.397061 6.569196 8.166289 7.162952 4.278250 2.915465 5.007117 2.771088 5.207903 6.234679 4.079697 5.132853 9.304778 8.210100 10.214072 9.694257 7.023680 11.349634 10.888404 11.659773 1.106766 2.432772 4.803571 6.251326 6.121259 7.188600 10.141104 9.256266 12.110249 11.339873 12.622342 4.126168 1.811269 0.000000 2.052209 4.521618 10.028195 8.026178 9.483216 8.625134 5.425518 4.005101 6.354316 3.340711 6.125112 7.662722 4.413649 5.713130 10.842682 9.773532 11.834487 11.099293 8.426134 12.939718 12.275306 13.144303 1.099654 3.737852 6.142213 7.213809 6.569806 8.562367 11.828104 10.551754 13.745235 12.623374 14.085410 3.712855 1.805090 1.805618 0.000000 7.079823 6.619933 3.699702 0.995653 2.399767 4.271712 4.050680 5.177283 3.968333 5.813719 3.683770 3.262687 5.549929 4.552753 5.875066 4.420348 6.570710 6.797465 1.955326 7.955151 8.144810 8.657251 7.775093 5.777402 4.989087 3.210025 4.794884 5.211289 6.174198 6.631819 8.612201 8.918940 9.740262 7.293813 8.030139 7.347169 8.747021 0.000000 C17H15NO5 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 0 0 0 298.1855999999998 AuxInfo=1/0/N:23,22,20,21,17,18,11,14,9,8,7,15,12,13,10,16,19,6,2,3,4,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1/rA:38OOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s7;s6s9;s2s10;s11s13;;s3s6s15;s15;s15;s4s5s12;s17;s18;s20s21;s1;s8;s9;s11;s14;s6;s17;s18;s20;s21;s22;s2;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6236390 0.0933373 0.0866975 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= 14196 NPrTT= 73681 LenC2= 11214 LenP2D= 35181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.76D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 246 246 246 246 246 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1085.88324533289 -1086.00173227786 -0.118486944972 -1086.09635208556 -0.094619807702 -1085.25634664510 0.840005440465 -1086.24721370108 -0.990867055982 -1086.27876789142 -0.031554190340 -1086.31070880797 -0.031940916550 -1086.31425412774 -0.003545319768 -1086.31476420801 -0.000510080273 -1086.31478632346 -0.000022115455 -1086.31479537915 -0.000009055686 -1086.31487791420 -0.000082535056 -1086.31488358114 -0.000005666940 -1086.31488174318 0.000001837966 -1086.31488383379 -0.000002090615 -1086.31488389018 -0.000000056383 -1086.31488389043 -0.000000000255 -1086.31488389054 -0.000000000107 -1086.31488389061 -0.000000000068 -1086.31488389 19 1.081192366229e+03 -6.023925927523e+03 2.113412120234e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224974 IEndB= 224974 NGot= 402653184 MDV= 402512711 LenX= 402512711 LenY= 402444670 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 1.36D+03 2.89D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 3.71D+02 4.75D+00. 114 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 1.37D+00 9.62D-02. 114 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.08D-03 2.32D-03. 96 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.95D-07 4.95D-05. 18 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 2.26D-11 4.97D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 4.11D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 573 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 426.140 3.173 180.379 6.813 -3.759 145.881 756.534 -10.680 352.632 26.953 -17.743 301.294 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4124.300S 2018-03-29T15:47:49.000+02:00 -18.81396 -18.80213 -18.79331 -18.76024 -18.74338 -14.05020 -10.03835 -10.01124 -9.97409 -9.97191 -9.96771 -9.96623 -9.93216 -9.92722 -9.92549 -9.92502 -9.92294 -9.92261 -9.91963 -9.91803 -9.91770 -9.90941 -9.90909 -1.01098 -0.99401 -0.96607 -0.95837 -0.92976 -0.86867 -0.79257 -0.78791 -0.73590 -0.70447 -0.69477 -0.69001 -0.68046 -0.64694 -0.61626 -0.59939 -0.56621 -0.56118 -0.55619 -0.53650 -0.53128 -0.50619 -0.49773 -0.47930 -0.46480 -0.44484 -0.44193 -0.42965 -0.42133 -0.41801 -0.41011 -0.40657 -0.40081 -0.39951 -0.38819 -0.38583 -0.37960 -0.37486 -0.36958 -0.35801 -0.34915 -0.33860 -0.33574 -0.32755 -0.32485 -0.31364 -0.31094 -0.30781 -0.30250 -0.29872 -0.27798 -0.26592 -0.24255 -0.23912 -0.23348 -0.22904 -0.21532 -0.21093 -0.17931 -0.09231 -0.07352 -0.05265 -0.03649 -0.03286 -0.00357 0.01106 0.02466 0.04574 0.05793 0.07543 0.07939 0.08534 0.09442 0.09571 0.10270 0.11473 0.12029 0.12618 0.13640 0.14444 0.14811 0.15203 0.15367 0.15559 0.15940 0.16586 0.17185 0.18340 0.19249 0.20021 0.20356 0.21325 0.21745 0.21866 0.23253 0.24457 0.24540 0.24974 0.25518 0.26111 0.26793 0.27092 0.27784 0.28766 0.28907 0.29488 0.29993 0.30641 0.31143 0.32696 0.33006 0.33275 0.33926 0.34736 0.35157 0.35907 0.36121 0.36678 0.37081 0.37589 0.37900 0.38244 0.38409 0.39346 0.39438 0.39968 0.40445 0.40952 0.41340 0.41771 0.42738 0.42912 0.43357 0.44374 0.45451 0.45757 0.46896 0.47246 0.48825 0.49044 0.49450 0.49678 0.52022 0.52614 0.52959 0.55991 0.56197 0.57444 0.58206 0.58931 0.60161 0.61289 0.61302 0.61894 0.63434 0.65173 0.66519 0.66961 0.67826 0.68809 0.70221 0.70813 0.72680 0.73660 0.75306 0.77321 0.77914 0.80327 0.80440 0.82241 0.84385 0.85248 0.86591 0.87134 0.87877 0.89824 0.90496 0.90830 0.93343 0.94169 0.94830 0.95642 0.96954 0.97446 0.99033 1.00497 1.02854 1.03058 1.03483 1.03769 1.04751 1.06600 1.07275 1.08006 1.10661 1.10859 1.13122 1.15243 1.16776 1.16924 1.21331 1.24261 1.24931 1.30189 1.31887 1.33324 1.42844 1.45574 1.47275 1.67315 1.72144 1.73543 1.74772 1.77830 22.24846 22.30656 22.45094 22.48680 22.49788 22.52672 22.54051 22.55351 22.57915 22.58463 22.63941 22.65087 22.66584 22.70948 22.73400 22.76113 22.78206 31.49877 41.47650 41.52003 41.54029 41.55101 41.56711 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 36 37 38 O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.327394 -0.422413 -0.243208 -0.382461 -0.222268 -0.502484 0.510796 -0.512912 -0.471941 0.212215 -0.354202 0.431308 0.127665 -0.344040 0.257466 0.172676 -0.343747 -0.364327 0.041313 -0.224113 -0.233719 -0.225782 -0.523023 0.243412 0.217592 0.251678 0.254685 0.312760 0.273983 0.226316 0.234335 0.231440 0.234133 0.381821 0.225656 0.230217 0.245343 0.381223 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O N C C C C C C C C C C C C C C C C C -0.327394 -0.040592 -0.243208 -0.001238 -0.222268 -0.189725 0.510796 -0.269501 -0.254349 0.212215 -0.102524 0.431308 0.127665 -0.089355 0.257466 0.172676 -0.069763 -0.138011 0.041313 0.010222 -0.002279 0.008351 0.178194 0.00000 -1.04656763e-01 2.63948150e+00 -1.20263204e-01 4.26139545e+02 3.17283712e+00 1.80378726e+02 6.81307745e+00 -3.75890088e+00 1.45880943e+02 -4.1904 -0.0007 -0.0006 0.0005 1.3690 7.8991 18.8683 24.0665 32.2105 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8302 24.0193 32.1350 43.8501 54.3231 81.2121 92.3435 109.7510 128.3283 139.8443 151.8058 171.0800 180.2078 192.5476 236.5963 244.0575 283.9365 294.6534 308.9883 329.4765 386.5160 401.8923 407.1257 416.3753 443.5210 475.8304 480.9898 509.9389 523.9495 539.7419 570.4206 580.9118 601.5505 614.3410 618.8080 637.1538 660.9809 688.0519 702.7757 713.3772 718.8115 740.8489 769.0949 788.6718 802.4708 825.0314 836.7995 855.6275 868.9689 882.4515 929.4198 936.2226 948.9672 983.9133 989.9103 1005.8954 1007.2085 1023.0851 1042.7304 1077.4063 1094.2511 1117.0042 1117.5322 1152.7043 1167.0467 1174.5605 1186.6216 1189.9475 1211.7369 1240.0351 1254.3333 1273.8581 1290.1266 1316.4714 1319.5498 1374.7092 1385.2582 1406.7180 1426.0889 1433.1046 1444.6807 1464.2731 1467.0121 1473.6204 1485.3034 1510.5994 1573.6490 1597.0765 1604.5129 1610.3413 1616.2621 1619.8699 1643.9734 2966.1543 3056.5086 3071.1044 3119.6799 3128.9744 3133.4246 3141.9103 3146.5516 3154.1709 3158.9736 3170.6908 3176.5630 3507.9447 3516.3217 3547.4818 4.9736 4.9997 6.4370 6.6071 6.0548 4.5270 4.5971 5.7297 8.6524 5.9800 5.2065 3.7165 3.8399 1.9630 2.6634 5.0167 4.0590 6.9312 5.4105 4.8263 4.1729 2.9063 5.4637 4.5074 3.0962 4.1091 5.3228 1.0956 5.5710 3.2875 2.2151 1.3618 2.7898 5.9049 3.1895 5.1218 5.7784 5.3342 1.5569 6.3746 3.8220 4.8580 5.4124 2.6115 3.8176 1.4319 1.6425 1.2657 3.4921 1.9695 3.8505 1.4421 1.3877 1.5041 4.4628 1.3464 4.3199 2.6155 3.1200 1.9289 2.1275 1.3949 1.9390 1.3095 1.8860 1.0578 1.3663 1.1196 2.3448 2.3284 1.9215 1.8821 3.5464 1.4323 1.4894 3.3209 8.7372 2.8881 2.5008 2.0692 1.5313 1.0517 1.9893 1.0948 2.2467 3.2348 6.3274 6.1052 6.9816 6.1022 6.8284 8.2616 8.2045 1.0326 1.1045 1.0881 1.0875 1.0999 1.0871 1.0912 1.0919 1.0885 1.0959 1.1009 1.0968 1.0645 1.0639 1.0771 0.0010 0.0017 0.0039 0.0075 0.0105 0.0176 0.0231 0.0407 0.0840 0.0689 0.0707 0.0641 0.0735 0.0429 0.0878 0.1761 0.1928 0.3546 0.3043 0.3087 0.3673 0.2766 0.5336 0.4604 0.3588 0.5482 0.7255 0.1679 0.9011 0.5643 0.4247 0.2708 0.5948 1.3130 0.7196 1.2251 1.4874 1.4879 0.4530 1.9113 1.1635 1.5710 1.8863 0.9570 1.4484 0.5742 0.6777 0.5459 1.5536 0.9036 1.9597 0.7447 0.7363 0.8579 2.5766 0.8027 2.5820 1.6130 1.9987 1.3192 1.5009 1.0254 1.4267 1.0251 1.5135 0.8598 1.1335 0.9341 2.0285 2.1095 1.7812 1.7994 3.4778 1.4626 1.5279 3.6977 9.8783 3.3673 2.9965 2.5039 1.8831 1.3286 2.5224 1.4007 2.9203 4.3491 9.2319 9.1749 10.5898 9.3234 10.5098 12.7725 13.0645 5.3525 6.0794 6.0466 6.2360 6.3445 6.2889 6.3465 6.3692 6.3801 6.4431 6.5208 6.5206 7.7177 7.7508 7.9862 0.9298 0.4678 1.0766 1.7916 2.1932 4.6041 4.3714 4.7461 1.4490 0.9397 2.9147 0.4055 1.3955 3.8047 4.6634 1.6447 2.6130 12.7971 0.8734 4.6362 3.3949 0.1666 3.5647 13.0901 7.2032 22.1981 1.5494 141.4337 27.2417 3.3495 127.2882 47.0407 25.9530 3.2480 52.4263 0.8747 15.0544 18.5170 97.0426 11.5078 4.7787 5.1739 43.8981 17.3423 6.4839 18.3519 4.9953 0.8666 36.4518 28.3077 31.4828 3.1199 0.7792 2.1961 0.8449 2.1710 55.5413 12.4406 191.9716 41.5153 26.5984 12.7873 42.5557 11.6185 55.3249 1.6347 341.1594 2.0021 36.9866 36.1070 104.5952 96.5269 202.9319 17.0092 38.0772 251.7109 13.5901 23.1512 10.0967 18.1439 112.7774 16.4658 335.8366 41.3342 141.8253 68.0300 79.4034 46.1879 71.5086 14.9985 60.6489 138.4700 105.2705 52.7562 41.9470 32.5003 12.3802 26.3259 1.4096 8.0109 20.6638 4.8318 16.8446 26.2163 5.4870 153.8410 38.1180 11.6023 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.09 -0.08 -0.03 0.03 0.11 0.04 -0.13 -0.12 0.07 -0.06 0.02 -0.05 -0.05 -0.07 0.00 -0.04 -0.01 0.00 -0.04 0.02 0.02 0.01 -0.05 0.00 -0.06 -0.01 0.01 0.03 -0.02 -0.04 -0.07 0.11 0.00 -0.05 -0.01 -0.02 0.00 0.08 -0.04 -0.05 0.14 0.00 0.00 -0.01 0.01 -0.06 -0.05 0.01 -0.08 -0.03 -0.03 0.14 0.06 0.01 -0.06 -0.02 -0.01 -0.01 0.02 -0.05 0.21 0.10 -0.03 0.13 0.08 0.07 0.13 -0.20 0.04 0.03 -0.12 0.00 -0.06 -0.02 -0.06 -0.12 0.15 -0.07 -0.07 0.21 -0.02 0.00 0.04 0.03 -0.18 -0.09 -0.04 0.21 0.07 0.00 -0.07 0.00 -0.07 0.32 0.16 -0.05 0.18 0.12 -0.01 0.06 0.05 0.09 0.05 -0.26 0.06 0.20 -0.19 0.08 0.18 -0.25 0.08 -0.06 0.02 -0.06 -0.06 -0.05 0.03 -0.07 -0.09 0.03 -0.04 -0.04 0.04 0.10 0.13 -0.09 0.07 0.04 0.00 0.08 0.09 0.00 0.04 0.03 -0.04 0.01 0.01 -0.01 0.07 0.06 -0.03 -0.03 -0.03 0.05 0.03 0.01 0.00 0.08 0.08 0.02 -0.04 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