Gaussian 09 GINC-KIMIK2020 CBGUSER 000249403 EM64L-G09RevD.01 3-Feb-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 288.2154999999998 0 1 AuxInfo=1/0/N:18,19,17,15,14,11,21,22,5,13,10,8,6,16,12,9,7,20,23,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:39OO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s3s10;s8;s9;s11s12;s4s13;s14s16;s3;s3;s1s4;s20;s21;s1s2s22;s5;s5;s10;s11;s13;s14;s15;s17;s18;s18;s18;s19;s19;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8010.inp" -scrdir="/scratch/" chk=000249403.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249403 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 16 16 14 14 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 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R40 R41 R42 1 1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 17 18 18 18 19 19 19 20 21 21 22 22 20 23 23 12 18 19 16 20 6 8 24 25 7 10 9 11 9 13 14 12 26 15 27 15 16 28 17 29 30 17 31 32 33 34 35 36 37 21 22 38 23 39 1.4329 1.4295 1.1917 1.4213 1.4884 1.4883 1.4209 1.2722 1.5129 1.5112 1.1067 1.1072 1.4288 1.38 1.4626 1.3891 1.4338 1.3794 1.3887 1.4238 1.0855 1.3977 1.089 1.4154 1.4186 1.0927 1.4022 1.0875 1.0871 1.4068 1.091 1.1024 1.1014 1.105 1.1014 1.1024 1.1048 1.4934 1.3402 1.0819 1.4967 1.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 20 12 12 18 16 6 6 6 8 8 24 5 5 7 6 6 9 5 5 9 7 7 8 6 6 12 7 7 15 3 3 10 8 8 16 9 9 17 11 11 12 4 4 13 14 14 16 3 3 3 32 32 33 3 3 3 35 35 36 1 1 4 20 20 22 21 21 23 1 1 2 1 3 3 3 4 5 5 5 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 18 19 19 20 8 24 25 24 25 25 7 10 10 9 11 11 9 13 13 8 14 14 12 26 26 15 27 27 10 15 15 16 28 28 17 29 29 12 30 30 13 17 17 16 31 31 32 33 34 33 34 34 35 36 37 36 37 37 4 21 21 22 38 38 23 39 39 2 22 22 108.4717 117.0993 117.1424 111.7341 128.3487 102.9849 111.9878 111.8431 111.8644 111.7863 106.5042 110.1206 128.3092 121.5697 108.5194 119.7304 131.7503 110.0831 128.795 121.1219 108.2919 131.2874 120.4208 118.667 120.3926 120.9332 119.3561 120.6017 120.0421 119.8891 120.3343 119.5031 117.9887 121.4821 120.5292 118.9299 120.8678 120.2023 121.1695 118.6189 120.2048 123.8873 114.9921 121.1205 120.4182 119.9895 119.5923 109.4956 113.6081 109.6174 108.5718 106.8021 108.5157 113.6183 109.5292 109.5993 108.5351 108.5517 106.7742 125.5433 106.7094 127.7473 109.013 120.919 130.0679 109.3488 129.9867 120.6645 118.9419 106.4571 134.601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 D98 D99 D100 23 23 20 20 18 18 19 19 12 12 12 19 19 19 12 12 12 18 18 18 20 20 16 16 8 8 24 24 25 25 6 6 24 24 25 25 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 13 13 5 5 9 9 7 7 8 8 6 6 26 26 7 7 27 27 3 3 10 10 8 8 28 28 9 9 29 29 4 4 13 13 1 1 4 4 20 20 38 38 21 21 39 39 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 20 20 23 23 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 16 16 20 20 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 4 21 2 22 10 15 10 15 32 33 34 32 33 34 35 36 37 35 36 37 13 17 1 21 7 10 7 10 7 10 9 13 9 13 9 13 9 11 9 11 12 26 12 26 8 14 8 14 15 27 15 27 7 14 7 14 16 28 16 28 17 29 17 29 3 15 3 15 12 30 12 30 11 30 11 30 4 17 4 17 16 31 16 31 14 31 14 31 22 38 22 38 23 39 23 39 1 2 1 2 179.9692 -0.018 -179.9714 0.0204 -161.4655 24.5711 -24.5979 161.4387 -172.2829 66.1528 -55.4282 48.6333 -72.931 165.488 -65.3295 173.1219 56.2918 73.7351 -47.8135 -164.6436 0.4437 -179.6129 0.0392 -179.9763 -0.1201 179.6503 -120.4694 59.301 120.0637 -60.1658 0.1163 -179.9003 120.5503 -59.4662 -120.1066 59.8768 0.0824 -179.9007 -179.7062 0.3107 179.7498 0.7218 -0.5032 -179.5312 -0.006 179.9849 179.9743 -0.0349 -0.2929 179.8592 179.7286 -0.1193 -0.0728 179.9352 179.9423 -0.0497 -179.9499 0.0321 0.032 -179.9861 -179.9664 0.0652 0.0236 -179.9449 -173.3293 0.6844 5.6932 179.707 0.4929 179.5466 -179.6583 -0.6046 173.2957 -5.7431 -0.691 -179.7298 179.9499 0.0099 -0.0322 -179.9722 0.0179 -179.9726 179.9866 -0.0039 -179.9805 0.01 -0.0355 179.955 0.0083 -179.9827 -179.9785 0.0305 0.0043 -179.9922 179.9943 -0.0023 -0.0154 179.9744 179.9815 -0.0286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 11517 LenP2D= 36571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.58D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00505 0.00710 0.00887 0.01046 0.01271 0.01338 0.01415 0.01444 0.01513 0.01558 0.01687 0.01733 0.01756 0.01767 0.01837 0.01853 0.01891 0.01985 0.01990 0.02030 0.02069 0.02121 0.02155 0.02158 0.02175 0.02178 0.02207 0.03382 0.03971 0.04873 0.06936 0.06979 0.07094 0.07106 0.07248 0.08521 0.09302 0.14216 0.15616 0.15939 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16012 0.16020 0.16032 0.16078 0.16211 0.21383 0.22129 0.22465 0.22813 0.22924 0.23641 0.23677 0.24420 0.24637 0.24888 0.24999 0.25002 0.25030 0.25473 0.26676 0.29667 0.30301 0.30388 0.30656 0.31332 0.32778 0.32900 0.32949 0.33150 0.33393 0.33418 0.33488 0.33537 0.33689 0.33963 0.34275 0.34692 0.34950 0.35124 0.35390 0.35495 0.35565 0.35836 0.36121 0.36266 0.37587 0.38110 0.38979 0.39417 0.40513 0.41183 0.42361 0.43003 0.44295 0.44820 0.45183 0.46592 0.46657 0.48385 0.50779 0.52228 0.56525 0.80810 0.95535 RFO step: Lambda=-7.55057560D-07. 1 2 3 0.00087323 0.00000107 0.00000000 0.00000179 0.00000151 0.00000151 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 R40 R41 R42 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 D93 D94 D95 D96 D97 D98 D99 D100 2.73883 2.77944 2.34715 2.64040 2.77682 2.77620 2.64653 2.46096 2.88275 2.88361 2.09261 2.09280 2.70529 2.64158 2.76171 2.67446 2.71504 2.63609 2.68019 2.71542 2.06666 2.65466 2.07115 2.71843 2.71948 2.06586 2.65297 2.06967 2.06553 2.70643 2.06813 2.08067 2.09533 2.09525 2.09559 2.08069 2.09536 2.75879 2.59840 2.05848 2.78958 2.05728 1.86939 2.09956 2.09640 2.08723 2.24307 1.79697 1.95519 1.95443 1.95052 1.94997 1.85920 1.91536 2.24760 2.12023 1.90147 2.08190 2.29981 1.91344 2.24964 2.12011 1.89754 2.29243 2.09321 2.08823 2.09149 2.10346 2.09114 2.10829 2.08375 2.10950 2.10638 2.06730 2.07352 2.12377 2.08590 2.07478 2.11061 2.09779 2.11756 2.07331 2.09231 2.19300 2.00720 2.08298 2.12178 2.11842 2.04299 1.90910 1.95067 1.95149 1.88246 1.88250 1.88510 1.95033 1.91052 1.95045 1.88291 1.88421 1.88295 2.20459 1.87900 2.19959 1.91188 2.12956 2.24174 1.90601 2.24541 2.13176 2.11245 1.85849 2.31224 3.13886 -0.00220 3.14051 0.00287 3.14105 -0.00036 -0.00131 3.14046 3.13491 1.05145 -1.06426 -0.00591 -2.08937 2.07810 -1.05632 -3.14106 1.05727 2.08450 -0.00024 -2.08509 0.00241 -3.13850 -0.00028 3.14069 -0.00219 3.13902 -2.10049 1.04073 2.09507 -1.04690 0.00216 -3.13828 2.10366 -1.03677 -2.09816 1.04459 0.00147 -3.14111 -3.13978 0.00083 -3.14056 0.00123 0.00062 -3.14078 -0.00005 3.13960 -3.14048 -0.00084 -0.00125 3.14088 3.13909 -0.00196 -0.00140 -3.14130 3.13914 -0.00076 3.14015 -0.00106 -0.00017 -3.14138 -3.13865 0.00186 0.00081 3.14132 3.14017 -0.00160 -0.00162 3.13980 0.00025 -3.14141 3.14130 -0.00035 -3.14058 0.00107 0.00118 -3.14035 -3.13986 0.00102 0.00136 -3.14094 0.00005 3.14095 -3.14047 0.00043 3.13997 -0.00096 -0.00098 3.14128 0.00065 -3.14058 -3.14041 0.00155 0.00119 -3.14131 -3.14080 -0.00012 -0.00254 -3.13954 3.13990 0.00289 0.00009 -0.00020 -0.00008 -0.00006 -0.00003 0.00000 -0.00005 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00007 -0.00003 -0.00005 0.00001 -0.00007 -0.00005 0.00005 -0.00003 -0.00005 -0.00001 -0.00003 -0.00002 0.00000 -0.00004 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00004 0.00004 -0.00004 -0.00001 0.00003 -0.00005 -0.00001 -0.00002 -0.00004 -0.00002 0.00006 -0.00008 0.00009 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00013 -0.00011 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00004 -0.00007 0.00011 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00000 0.00005 0.00004 0.00006 0.00009 -0.00011 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 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0.00001 0.00017 -0.00008 -0.00025 -0.00001 -0.00018 -0.00001 0.00005 -0.00009 -0.00003 0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00005 -0.00005 0.00044 0.00010 0.00017 -0.00018 -0.00056 -0.00031 -0.00019 0.00007 0.00046 -0.00044 0.00023 -0.00067 0.00021 -0.00035 0.00004 -0.00007 -0.00004 0.00005 -0.00010 0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00008 -0.00006 -0.00007 0.00000 -0.00010 -0.00006 0.00008 -0.00007 -0.00008 -0.00003 -0.00003 -0.00001 -0.00001 -0.00008 -0.00003 0.00002 0.00005 0.00000 0.00000 -0.00007 0.00003 -0.00005 -0.00001 0.00001 -0.00010 0.00001 -0.00004 -0.00015 -0.00005 0.00007 -0.00015 0.00036 -0.00021 -0.00002 0.00001 0.00003 -0.00004 0.00003 -0.00008 0.00003 0.00000 -0.00005 0.00006 0.00000 -0.00006 0.00006 -0.00002 -0.00003 0.00005 0.00002 0.00002 -0.00003 0.00000 -0.00014 0.00014 0.00003 -0.00004 0.00001 0.00041 -0.00032 -0.00009 0.00000 -0.00002 0.00002 -0.00001 -0.00008 0.00008 0.00006 0.00004 -0.00010 0.00010 -0.00004 -0.00006 0.00005 0.00005 -0.00009 0.00005 0.00015 -0.00021 0.00004 -0.00001 -0.00001 0.00012 -0.00004 0.00001 0.00003 0.00001 -0.00014 -0.00013 -0.00013 0.00026 0.00000 0.00003 -0.00003 0.00003 -0.00003 0.00000 -0.00012 0.00003 0.00010 0.00100 0.00130 0.00236 -0.00208 0.00049 0.00028 0.00016 -0.00006 0.00251 0.00233 0.00240 0.00284 0.00266 0.00273 -0.00040 -0.00048 -0.00029 -0.00073 -0.00081 -0.00062 -0.00006 -0.00012 0.00019 -0.00016 0.00009 0.00000 0.00003 -0.00007 -0.00001 -0.00010 -0.00013 -0.00003 -0.00006 0.00003 -0.00005 0.00004 -0.00003 -0.00035 0.00006 -0.00027 -0.00010 -0.00034 -0.00020 -0.00044 -0.00006 -0.00002 0.00033 0.00036 0.00034 0.00034 -0.00008 -0.00008 0.00012 0.00009 0.00003 0.00001 -0.00012 -0.00008 -0.00002 0.00002 -0.00003 0.00003 0.00000 0.00007 0.00037 0.00058 0.00062 0.00083 0.00006 0.00028 0.00005 0.00028 -0.00031 -0.00054 -0.00052 -0.00075 -0.00003 0.00002 -0.00007 -0.00001 0.00001 0.00005 -0.00006 -0.00002 0.00003 -0.00001 -0.00002 -0.00006 0.00004 -0.00076 0.00034 -0.00046 -0.00137 -0.00083 -0.00051 0.00003 0.00216 -0.00300 0.00165 -0.00351 2.73905 2.77909 2.34719 2.64033 2.77679 2.77625 2.64644 2.46097 2.88271 2.88358 2.09261 2.09279 2.70528 2.64149 2.76164 2.67439 2.71505 2.63598 2.68013 2.71549 2.06659 2.65459 2.07112 2.71840 2.71946 2.06585 2.65289 2.06964 2.06555 2.70648 2.06812 2.08068 2.09526 2.09528 2.09554 2.08068 2.09538 2.75869 2.59841 2.05843 2.78943 2.05723 1.86946 2.09940 2.09676 2.08702 2.24305 1.79698 1.95522 1.95439 1.95055 1.94990 1.85923 1.91536 2.24754 2.12029 1.90147 2.08184 2.29988 1.91342 2.24961 2.12016 1.89755 2.29245 2.09318 2.08824 2.09135 2.10360 2.09117 2.10825 2.08376 2.10991 2.10606 2.06721 2.07352 2.12375 2.08592 2.07477 2.11054 2.09788 2.11763 2.07335 2.09221 2.19310 2.00717 2.08292 2.12182 2.11847 2.04289 1.90915 1.95082 1.95128 1.88250 1.88249 1.88509 1.95045 1.91048 1.95046 1.88294 1.88423 1.88280 2.20445 1.87888 2.19985 1.91188 2.12959 2.24172 1.90604 2.24539 2.13176 2.11234 1.85852 2.31233 3.13985 -0.00090 -3.14031 0.00079 3.14154 -0.00008 -0.00116 3.14040 3.13742 1.05379 -1.06186 -0.00307 -2.08670 2.08083 -1.05672 -3.14155 1.05698 2.08377 -0.00105 -2.08571 0.00235 -3.13861 -0.00008 3.14052 -0.00210 3.13902 -2.10046 1.04066 2.09506 -1.04701 0.00203 -3.13831 2.10360 -1.03674 -2.09821 1.04463 0.00144 -3.14146 -3.13972 0.00056 -3.14065 0.00089 0.00042 -3.14123 -0.00010 3.13957 -3.14016 -0.00048 -0.00092 3.14122 3.13901 -0.00204 -0.00128 -3.14121 3.13918 -0.00076 3.14003 -0.00115 -0.00019 -3.14136 -3.13869 0.00189 0.00081 3.14139 3.14054 -0.00102 -0.00100 3.14063 0.00031 -3.14112 3.14136 -0.00007 -3.14089 0.00053 0.00067 -3.14109 -3.13989 0.00105 0.00129 -3.14096 0.00006 3.14100 -3.14052 0.00041 3.14000 -0.00096 -0.00100 3.14122 0.00069 -3.14134 -3.14007 0.00109 -0.00018 3.14104 -3.14131 -0.00009 -0.00038 3.14064 3.14155 -0.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000036 0.004946 0.000873 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.416062e-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 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 17 18 18 18 19 19 19 20 21 21 22 22 20 23 23 12 18 19 16 20 6 8 24 25 7 10 9 11 9 13 14 12 26 15 27 15 16 28 17 29 30 17 31 32 33 34 35 36 37 21 22 38 23 39 1.4493 1.4708 1.2421 1.3972 1.4694 1.4691 1.4005 1.3023 1.5255 1.5259 1.1074 1.1075 1.4316 1.3979 1.4614 1.4153 1.4367 1.395 1.4183 1.4369 1.0936 1.4048 1.096 1.4385 1.4391 1.0932 1.4039 1.0952 1.093 1.4322 1.0944 1.101 1.1088 1.1088 1.1089 1.1011 1.1088 1.4599 1.375 1.0893 1.4762 1.0887 -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 = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 20 12 12 18 16 6 6 6 8 8 24 5 5 7 6 6 9 5 5 9 7 7 8 6 6 12 7 7 15 3 3 10 8 8 16 9 9 17 11 11 12 4 4 13 14 14 16 3 3 3 32 32 33 3 3 3 35 35 36 1 1 4 20 20 22 21 21 23 1 1 2 1 3 3 3 4 5 5 5 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 18 19 19 20 8 24 25 24 25 25 7 10 10 9 11 11 9 13 13 8 14 14 12 26 26 15 27 27 10 15 15 16 28 28 17 29 29 12 30 30 13 17 17 16 31 31 32 33 34 33 34 34 35 36 37 36 37 37 4 21 21 22 38 38 23 39 39 2 22 22 107.1083 120.2957 120.115 119.5893 128.5184 102.9585 112.0241 111.9803 111.7565 111.7251 106.5243 109.742 128.7778 121.4802 108.9464 119.284 131.7695 109.6321 128.8947 121.4731 108.7208 131.3468 119.9323 119.6469 119.8338 120.5193 119.8137 120.7961 119.3903 120.8656 120.6866 118.4478 118.8038 121.6828 119.5134 118.876 120.9293 120.1946 121.3273 118.792 119.8806 125.6497 115.0044 119.3459 121.5688 121.3768 117.0544 109.3833 111.7653 111.812 107.8572 107.8592 108.0082 111.7458 109.465 111.7523 107.8828 107.9575 107.8849 126.3135 107.659 126.0275 109.5427 122.0148 128.4425 109.2064 128.6527 122.1409 121.0347 106.4834 132.4815 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D93 D94 D95 D96 D97 D98 D99 23 23 20 20 18 18 19 19 12 12 12 19 19 19 12 12 12 18 18 18 20 20 16 16 8 8 24 24 25 25 6 6 24 24 25 25 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 13 13 5 5 9 9 7 7 8 8 6 6 26 26 7 7 27 27 3 3 10 10 8 8 28 28 9 9 29 29 4 4 13 13 1 1 4 4 20 20 38 38 21 21 39 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 20 20 23 23 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 16 16 20 20 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 4 21 2 22 10 15 10 15 32 33 34 32 33 34 35 36 37 35 36 37 13 17 1 21 7 10 7 10 7 10 9 13 9 13 9 13 9 11 9 11 12 26 12 26 8 14 8 14 15 27 15 27 7 14 7 14 16 28 16 28 17 29 17 29 3 15 3 15 12 30 12 30 11 30 11 30 4 17 4 17 16 31 16 31 14 31 14 31 22 38 22 38 23 39 23 39 1 2 1 179.8431 -0.1262 -180.062 0.1643 179.9692 -0.0206 -0.0753 179.9349 179.6172 60.2438 -60.9777 -0.3385 -119.7119 119.0666 -60.523 -179.9696 60.5771 119.4328 -0.0138 -119.4671 0.138 -179.8226 -0.0158 179.9481 -0.1256 179.8528 -120.349 59.6294 120.0384 -59.9832 0.1239 -179.81 120.5311 -59.4027 -120.2157 59.8505 0.0842 -179.9723 -179.8961 0.0474 -179.9406 0.0704 0.0356 -179.9535 -0.0026 179.8858 -179.9365 -0.0481 -0.0719 179.9594 179.8564 -0.1123 -0.08 -179.9833 179.8597 -0.0436 179.9172 -0.061 -0.0098 -179.9879 -179.8316 0.1066 0.0464 179.9846 179.9183 -0.0917 -0.0927 179.8973 0.0143 -179.9893 179.9835 -0.0202 -179.9422 0.0615 0.0678 -179.9286 -179.9005 0.0586 0.0781 -179.9628 0.0031 179.9634 -179.9355 0.0248 179.9071 -0.0548 -0.0563 179.9819 0.037 -179.9419 -179.9324 0.0886 0.0683 180.016 -179.9544 -0.0067 -0.1453 180.1176 179.9029 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 0 288.2154999999998 AuxInfo=1/0/N:18,19,17,15,14,11,21,22,5,13,10,8,6,16,12,9,7,20,23,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:39OO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s3s10;s8;s9;s11s12;s4s13;s14s16;s3;s3;s1s4;s20;s21;s1s2s22;s5;s5;s10;s11;s13;s14;s15;s17;s18;s18;s18;s19;s19;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261051 0.000000 10.090743 11.511124 0.000000 2.406396 4.606259 9.728119 0.000000 5.045475 6.504259 5.060859 5.103420 0.000000 6.413733 7.993069 3.708858 6.077803 1.512941 0.000000 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1.786188 0.000000 11.622948 13.409762 2.144598 10.831379 6.646068 5.167260 5.194172 7.368084 6.622282 4.185073 4.199619 2.828219 8.750296 7.496843 2.870261 9.437702 8.857869 1.108758 3.280994 11.727429 13.164345 13.870006 13.028748 7.155944 6.930092 4.679742 4.681327 9.429837 7.269405 2.317063 9.635964 1.786177 1.794135 0.000000 10.145550 11.416745 2.143633 10.172610 5.120410 4.190157 5.205802 6.441434 6.462911 2.862029 5.190926 2.821013 7.709752 7.780222 4.179766 8.855262 8.858862 3.282685 1.108937 10.702509 12.142832 12.498231 11.362809 5.017730 5.330334 2.320590 6.198912 7.977932 8.084187 4.665704 9.875508 3.342853 3.761383 4.164492 0.000000 11.586334 12.918499 2.109176 11.472526 6.464742 5.352897 6.171444 7.715068 7.549565 3.957103 5.836257 3.388891 9.041844 8.793980 4.573550 10.116631 9.979522 2.572772 1.101053 12.079228 13.533129 13.944329 12.836524 6.561456 6.565993 3.610004 6.735583 9.386436 8.947951 4.717589 10.954034 2.127660 3.348657 3.342385 1.786596 0.000000 10.152259 11.424823 2.143623 10.178447 5.121395 4.191036 5.207445 6.444081 6.465513 2.861801 5.192305 2.821419 7.713568 7.783779 4.180672 8.860069 8.863413 3.282873 1.108819 10.709127 12.150255 12.506279 11.370857 5.325635 5.022938 2.318131 6.200461 7.981692 8.087665 4.666363 9.880576 3.346428 4.166285 3.757218 1.793719 1.786524 0.000000 3.383357 4.585909 12.586769 2.806330 7.800466 8.892046 8.484442 6.507155 7.036119 10.269805 9.594086 11.224228 5.177573 6.377649 10.887751 4.206812 4.986131 13.620274 13.116456 2.236953 1.089298 2.222539 3.389795 7.981782 7.986562 10.706907 9.563683 5.066940 7.089824 11.748887 4.672974 14.605279 13.613661 13.628575 12.863438 14.214093 12.870750 0.000000 3.399008 2.894189 13.630544 4.595287 8.558746 9.913674 9.879546 7.609892 8.539138 11.187118 11.163978 12.357843 6.220969 8.261877 12.315879 5.813922 6.984343 14.836487 13.885942 3.379876 2.223919 1.088667 2.252607 8.520567 8.529007 11.372310 11.359852 5.621459 9.155986 13.289134 6.982430 15.725058 14.938183 14.952559 13.520395 14.980518 13.528898 2.732242 0.000000 0.7857741 0.0904011 0.0812000 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= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 11428 LenP2D= 36256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.56D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 39 MxSgA2= 39. 1 Closed 1 0 1 -991.888058692319 -991.999884348151 -0.111825655832 -992.086333279261 -0.086448931110 -991.389461406964 0.696871872297 -992.190261578732 -0.800800171769 -992.090094421837 0.100167156895 -992.249716013720 -0.159621591883 -992.256117762228 -0.006401748508 -992.257043438665 -0.000925676437 -992.257237066817 -0.000193628151 -992.257253407104 -0.000016340287 -992.257258787743 -0.000005380639 -992.257356330619 -0.000097542876 -992.257356319384 0.000000011235 -992.257356602264 -0.000000282880 -992.257356742183 -0.000000139919 -992.257356785088 -0.000000042905 -992.257356788172 -0.000000003084 -992.257356788237 -0.000000000065 -992.257356788260 -0.000000000023 -992.257356788 20 9.882893307167e+02 -5.682494875037e+03 2.016242762346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.00028637e+00 -5.49094223e-01 -3.68104317e-01 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 8 8 7 7 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 1 1 1 1 1 1 -0.013388272 -0.003025432 -0.004811913 0.006322591 0.053615720 0.062201977 -0.009100995 -0.013669619 0.014943815 -0.021576804 -0.015212467 -0.019340184 0.000331758 0.003731612 0.004028653 0.008805578 -0.003155493 -0.001012915 0.015248225 0.006263450 0.007996685 -0.007350569 -0.001218914 -0.002216003 -0.012502997 0.011496165 0.011778597 -0.005278878 0.000193045 0.000500184 -0.005793176 -0.007024324 -0.007234297 -0.013661345 0.014741641 0.000999870 0.002185057 0.006663426 0.007663497 0.006953896 -0.009616449 -0.010258648 -0.001995522 -0.005725716 -0.005828956 0.029530638 -0.000286023 0.002509171 -0.007095872 -0.007388564 -0.009087935 0.002171738 0.010103389 -0.010684487 0.002637013 0.010880522 -0.009834327 0.027768571 0.006218472 0.009740591 -0.027759003 -0.014548733 -0.019369100 0.004792566 0.020632449 0.024107191 0.010108285 -0.044569596 -0.050176100 0.000174435 0.000220804 0.000581069 0.000234776 0.000362299 0.000343930 0.000576928 0.002407825 0.003385280 -0.000447128 -0.003236161 -0.003528142 0.000178449 -0.000924305 -0.001030505 -0.001902134 -0.003254765 -0.003785306 -0.001637716 -0.001772190 -0.001598089 0.003781536 0.000229199 0.000627202 0.000452057 0.001222600 0.001161994 0.001295475 -0.005153264 0.003918568 -0.002381529 0.000423661 0.002180839 0.001295521 -0.005321093 0.003769732 -0.000702659 -0.000888398 -0.001393101 -0.002885022 -0.000643616 0.000875269 0.003414950 -0.002891655 -0.002983852 0.007199578 0.000120499 0.000859747 0.062201977 0.013137114 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -992.274063653942 -992.274094012749 -0.000030358808 -992.274092624789 0.000001387961 -992.274094320948 -0.000001696159 -992.274094309269 0.000000011679 -992.274094358651 -0.000000049382 -992.274094359910 -0.000000001259 -992.274094360052 -0.000000000142 -992.274094360005 0.000000000047 -992.274094360 9 9.874315662611e+02 -5.647218421380e+03 1.999143732817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 V V V V -18.806082 -18.764050 -14.038479 -14.011213 -10.025987 -9.997153 -9.957587 -9.943515 -9.942574 -9.942388 -9.936701 -9.929405 -9.918129 -9.917935 -9.914651 -9.912053 -9.910650 -9.907806 -9.907759 -9.907423 -9.907347 -9.905922 -9.903522 -1.003976 -0.947138 -0.881170 -0.857218 -0.808504 -0.765748 -0.748438 -0.727087 -0.699503 -0.684769 -0.670572 -0.668106 -0.630197 -0.626272 -0.598327 -0.568326 -0.540935 -0.537584 -0.528596 -0.516108 -0.505452 -0.483797 -0.470456 -0.455551 -0.448578 -0.427786 -0.422147 -0.417749 -0.409928 -0.402178 -0.401644 -0.394510 -0.386142 -0.380023 -0.377634 -0.375509 -0.369738 -0.367542 -0.361360 -0.353242 -0.351681 -0.341475 -0.330265 -0.326849 -0.323584 -0.317561 -0.296759 -0.290862 -0.283217 -0.266095 -0.253215 -0.239247 -0.230490 -0.222367 -0.215813 -0.209311 -0.167381 -0.121599 -0.053983 -0.045529 -0.029370 -0.008875 0.016821 0.038869 0.057134 0.065517 0.071153 0.082382 0.086019 0.088500 0.094843 0.103967 0.118335 0.120554 0.122349 0.126268 0.128132 0.129877 0.137035 0.138359 0.138826 0.150134 0.153027 0.162940 0.169659 0.171821 0.182283 0.190556 0.201229 0.203129 0.207733 0.214185 0.217989 0.219419 0.222528 0.235202 0.244260 0.248346 0.252879 0.265831 0.272062 0.277590 0.288052 0.290048 0.297109 0.305023 0.308422 0.314257 0.315953 0.316244 0.321612 0.324902 0.328788 0.329745 0.330340 0.334210 0.345487 0.345716 0.347888 0.356653 0.358637 0.361714 0.367010 0.372645 0.381570 0.386786 0.392777 0.394149 0.397402 0.404489 0.409811 0.414871 0.421280 0.430970 0.431218 0.440222 0.447868 0.452840 0.454039 0.454459 0.464796 0.468384 0.475815 0.499297 0.502279 0.512799 0.519770 0.526879 0.535799 0.546906 0.558064 0.560008 0.578311 0.595466 0.609567 0.614516 0.624448 0.642798 0.652538 0.656636 0.673850 0.681929 0.704632 0.721363 0.727153 0.750289 0.750762 0.756967 0.764788 0.782158 0.793913 0.803241 0.818843 0.829318 0.843462 0.859392 0.890050 0.903233 0.907720 0.920418 0.933292 0.954768 0.962691 0.971390 0.979480 1.009559 1.016720 1.026161 1.037740 1.045114 1.051166 1.085895 1.092969 1.104404 1.104713 1.124781 1.132991 1.153039 1.155539 1.160823 1.169321 1.211842 1.229042 1.241382 1.265991 1.315854 1.335534 1.353074 1.413815 1.430176 1.451784 1.476310 1.501208 1.559556 1.660771 1.736595 22.270927 22.354211 22.437020 22.462637 22.513732 22.519701 22.548765 22.558415 22.585028 22.607321 22.628140 22.643762 22.679567 22.684591 22.735365 22.742542 22.775223 22.798306 22.824714 31.541308 31.550915 41.518011 41.538711 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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 39 O O N N 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 H H H H H H -0.301833 -0.179746 -0.159106 -0.016364 -0.704245 0.314611 0.199476 0.316368 0.193762 -0.592683 -0.415336 0.428830 -0.508478 -0.384116 -0.366267 0.144703 -0.382252 -0.645252 -0.645535 0.147141 -0.275590 -0.295202 0.148422 0.249600 0.249650 0.254543 0.237107 0.313269 0.240668 0.239048 0.258242 0.219491 0.236984 0.237050 0.238014 0.220743 0.237923 0.273811 0.272550 0.00000 -3.02461369e+00 -4.11040879e-01 -6.92612221e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6878 -1.0448 -1.7604 7.9557 -87.8128 -136.1650 -138.1241 -16.1440 -15.6996 1.5677 32.8878 -15.4644 -17.4234 -16.1440 -15.6996 1.5677 -189.9363 -15.1017 -62.7154 -27.5832 -35.7781 -62.4111 -54.7556 -34.8987 -32.6541 -60.2192 -10986.5697 -882.4544 -1263.2163 -539.4201 -885.4765 -48.0938 -417.8951 -666.5831 -441.3815 -2695.3946 -2839.3122 -359.7526 -196.6454 -275.0980 -122.7517 0 -992.2740944 9.456E-9 7.358E-5 24.4512849,-11.4973872,-12.9538977,-12.0026476,-11.6722619,1.1655323 C01 [X(C19H16N2O2)] -3.0246137 -0.4110409 -0.6926122 @ 0.000177833 -0.000019911 0.000264223 -0.000046615 -0.000188679 0.000059190 0.000029225 -0.000043035 -0.000025461 -0.000065390 0.000022940 0.000026936 -0.000015117 -0.000020788 0.000005074 -0.000069157 0.000018309 0.000019428 0.000022734 -0.000021282 -0.000071568 0.000086119 0.000013109 -0.000003788 -0.000039404 -0.000032822 -0.000021058 0.000114115 0.000008869 0.000001207 -0.000031530 0.000028743 0.000060810 -0.000087522 0.000055100 -0.000012334 -0.000065460 -0.000009588 -0.000017100 0.000034690 0.000011296 0.000022748 0.000056090 -0.000000920 -0.000017140 0.000069397 0.000029549 0.000045146 -0.000066076 -0.000008947 -0.000012212 0.000033680 -0.000035913 0.000059928 -0.000017323 -0.000052660 0.000013989 0.000042726 -0.000144333 -0.000164600 -0.000027601 0.000054331 0.000003512 -0.000051715 -0.000126451 0.000142188 -0.000064004 0.000387872 -0.000368363 -0.000001175 0.000003581 -0.000001149 0.000004015 -0.000005167 -0.000010640 0.000021673 -0.000043541 0.000005597 0.000005354 0.000007627 0.000010779 -0.000001384 0.000001935 -0.000000762 -0.000009684 0.000014717 0.000012888 -0.000028169 -0.000012382 0.000029005 0.000007523 0.000005432 0.000007816 -0.000003267 0.000001882 -0.000004929 -0.000014781 0.000044066 -0.000002695 0.000022726 -0.000001431 -0.000042640 -0.000010322 0.000018707 -0.000030033 0.000007229 0.000003944 -0.000000487 -0.000001553 0.000042667 0.000003881 0.000003200 0.000020591 0.000014570 -0.000021077 -0.000027420 -0.000001955 288.2154999999998 AuxInfo=1/0/N:18,19,17,15,14,11,21,22,5,13,10,8,6,16,12,9,7,20,23,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:39OO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s3s10;s8;s9;s11s12;s4s13;s14s16;s3;s3;s1s4;s20;s21;s1s2s22;s5;s5;s10;s11;s13;s14;s15;s17;s18;s18;s18;s19;s19;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000249403 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:18,19,17,15,14,11,21,22,5,13,10,8,6,16,12,9,7,20,23,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:39OO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s3s10;s8;s9;s11s12;s4s13;s14s16;s3;s3;s1s4;s20;s21;s1s2s22;s5;s5;s10;s11;s13;s14;s15;s17;s18;s18;s18;s19;s19;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8721.inp" -scrdir="/scratch/" chk=000249403-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000249403 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 16 16 14 14 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 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000427 0.000082 0.030966 0.009678 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.363650e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1668.3689922548 262 616 262 80 80 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 39 39 39 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 0 288.2154999999998 AuxInfo=1/0/N:18,19,17,15,14,11,21,22,5,13,10,8,6,16,12,9,7,20,23,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:39OO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s3s10;s8;s9;s11s12;s4s13;s14s16;s3;s3;s1s4;s20;s21;s1s2s22;s5;s5;s10;s11;s13;s14;s15;s17;s18;s18;s18;s19;s19;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364252 0.000000 10.241634 11.848781 0.000000 2.456008 4.740761 9.795932 0.000000 5.160750 6.794799 5.098073 5.150529 0.000000 6.537976 8.291587 3.731448 6.126849 1.525487 0.000000 6.627141 8.648283 4.253537 5.678663 2.419063 1.431577 0.000000 4.295648 6.296595 6.106875 3.760497 1.525938 2.387383 2.355383 0.000000 5.391540 7.550839 5.692102 4.233795 2.421961 2.354522 1.461432 1.436740 0.000000 7.792083 9.389126 2.465180 7.516828 2.636704 1.397863 2.468492 3.763631 3.684590 0.000000 7.975202 10.044258 3.751452 6.813266 3.754341 2.456508 1.415264 3.748126 2.625702 2.854122 0.000000 8.987748 10.710376 1.397238 8.426205 3.915694 2.450709 2.856361 4.778924 4.296708 1.436938 2.478744 0.000000 2.948353 5.083611 7.490452 2.526188 2.635806 3.761101 3.682823 1.394956 2.470403 5.112477 5.027840 6.171857 0.000000 5.450839 7.768002 6.840992 3.700097 3.764266 3.748102 2.624101 2.471706 1.418293 5.028290 3.341149 5.450661 2.873011 0.000000 9.037349 10.975575 2.464387 8.088228 4.324078 2.814095 2.439945 4.742491 3.855074 2.470528 1.404786 1.438534 6.105926 4.724993 0.000000 3.033610 5.390118 8.406514 1.400486 3.908562 4.763917 4.278850 2.439531 2.838669 6.159954 5.436093 7.031942 1.439087 2.475333 6.693646 0.000000 4.443937 6.806945 8.098808 2.389168 4.322155 4.733091 3.845317 2.813200 2.430135 6.098736 4.721062 6.701595 2.478361 1.403890 6.086210 1.432184 0.000000 11.472287 13.182420 1.469431 10.814253 6.392134 4.936966 5.145332 7.240013 6.605605 3.811897 4.277383 2.486558 8.634961 7.584334 2.872830 9.413923 8.924961 0.000000 10.490284 11.854959 1.469103 10.380606 5.363891 4.269601 5.157966 6.621296 6.503524 2.871771 4.962732 2.484020 7.942686 7.780981 3.810221 9.030395 8.932517 2.539563 0.000000 1.449327 3.526882 10.541275 1.302283 5.626789 6.814288 6.592542 4.435281 5.204616 8.163870 7.827779 9.210726 3.053955 4.886154 9.031255 2.434941 3.647277 11.657028 10.978549 0.000000 2.348515 3.544316 12.000493 2.462453 7.074657 8.274106 8.023013 5.893955 6.613298 9.622856 9.225647 10.667023 4.513828 6.162514 10.457384 3.792350 4.832883 13.107813 12.432207 1.459889 0.000000 2.361039 2.489646 12.562475 3.568109 7.504205 8.840348 8.790998 6.525974 7.452001 10.125765 10.076413 11.281273 5.135323 7.202106 11.227615 4.742835 5.950004 13.757415 12.847230 2.316226 1.375013 0.000000 1.470817 1.242058 11.590352 3.614846 6.492431 7.921524 8.081575 5.738098 6.861666 9.128273 9.439063 10.370900 4.411367 6.891671 10.479225 4.440839 5.814746 12.857393 11.749764 2.349053 2.324918 1.476181 0.000000 5.161942 6.581018 5.396646 5.459777 1.107363 2.195519 3.185035 2.192581 3.186713 3.006877 4.448734 4.339867 3.001451 4.457449 4.899506 4.331507 4.895773 6.741784 5.481950 5.785546 7.192530 7.498478 6.397984 0.000000 5.169814 6.592130 5.398900 5.462890 1.107463 2.195050 3.182650 2.192264 3.184407 3.008228 4.446311 4.340812 3.003515 4.455509 4.898535 4.333117 4.895450 6.743400 5.486277 5.791026 7.198576 7.506532 6.407902 1.774919 0.000000 7.980717 9.343986 2.721319 8.029659 2.907310 2.161273 3.455497 4.291948 4.513733 1.093628 3.947673 2.203837 5.534911 5.908826 3.469870 6.731465 6.861750 4.185530 2.522566 8.531543 9.975172 10.340493 9.227889 3.025779 3.028311 0.000000 8.320938 10.504395 4.627138 6.859379 4.608005 3.458453 2.189180 4.291973 2.953649 3.950072 1.096004 3.465264 5.422377 3.186056 2.164679 5.549332 4.583651 4.896556 5.931702 7.983593 9.316707 10.282711 9.791438 5.321716 5.318523 5.043651 0.000000 2.226646 4.119308 8.015176 2.800103 2.938541 4.318580 4.531893 2.177815 3.470036 5.566163 5.925014 6.769280 1.093204 3.966096 6.890711 2.194558 3.466801 9.255433 8.287461 2.831797 4.225343 4.565929 3.609005 3.052890 3.056693 5.792340 6.415484 0.000000 6.484953 8.821626 6.903071 4.560997 4.614134 4.287797 2.950875 3.471636 2.192681 5.416978 3.186533 5.559186 3.968229 1.095224 4.583342 3.465490 2.171874 7.445289 7.998931 5.808896 6.999900 8.118069 7.906077 5.326984 5.324500 6.398117 2.679349 5.061289 0.000000 10.050293 12.032199 2.708069 8.968829 5.415005 3.907105 3.423518 5.766736 4.765929 3.464846 2.155738 2.197902 7.106172 5.454504 1.093031 7.589397 6.850258 2.510316 4.172037 9.970066 11.376246 12.200572 11.502359 5.977507 5.976332 4.382561 2.469097 7.931953 5.121482 0.000000 4.907108 7.247592 9.021530 2.539072 5.416449 5.775750 4.785547 3.906649 3.435785 7.120366 5.492421 7.628797 3.451546 2.183702 6.889370 2.162102 1.094405 9.756923 9.924733 3.835201 4.763456 6.020155 6.150173 5.972367 5.972162 7.920227 5.171036 4.345592 2.524569 7.557920 0.000000 12.341085 13.954300 2.108424 11.802930 7.205112 5.813349 6.162074 8.167003 7.622970 4.573594 5.361927 3.389741 9.558317 8.648381 3.957726 10.404982 9.973407 1.101045 2.571395 12.600165 14.056689 14.653338 13.696734 7.479096 7.483154 4.730031 5.997575 10.115507 8.537802 3.598276 10.826552 0.000000 11.610755 13.397702 2.144056 10.817883 6.640064 5.160687 5.184352 7.358860 6.611423 4.181252 4.188235 2.822618 8.739978 7.483864 2.859533 9.425181 8.844323 1.108800 3.284462 11.714031 13.150023 13.855992 13.015725 6.925346 7.151754 4.679346 4.668644 9.420536 7.255493 2.304592 9.621327 1.786189 0.000000 11.622948 13.409762 2.144598 10.831379 6.646068 5.167259 5.194172 7.368084 6.622282 4.185073 4.199618 2.828218 8.750295 7.496843 2.870260 9.437701 8.857869 1.108758 3.280994 11.727429 13.164345 13.870005 13.028749 7.155944 6.930092 4.679742 4.681327 9.429837 7.269404 2.317062 9.635963 1.786177 1.794134 0.000000 10.145550 11.416744 2.143633 10.172610 5.120410 4.190157 5.205802 6.441434 6.462912 2.862028 5.190926 2.821012 7.709751 7.780222 4.179766 8.855262 8.858862 3.282684 1.108937 10.702509 12.142831 12.498231 11.362809 5.017729 5.330335 2.320590 6.198912 7.977932 8.084186 4.665704 9.875508 3.342853 3.761383 4.164492 0.000000 11.586334 12.918498 2.109175 11.472526 6.464743 5.352897 6.171444 7.715068 7.549566 3.957102 5.836257 3.388890 9.041843 8.793980 4.573549 10.116631 9.979522 2.572771 1.101053 12.079228 13.533129 13.944328 12.836524 6.561455 6.565993 3.610004 6.735583 9.386436 8.947950 4.717588 10.954034 2.127660 3.348656 3.342385 1.786596 0.000000 10.152259 11.424823 2.143623 10.178447 5.121395 4.191036 5.207445 6.444081 6.465513 2.861800 5.192305 2.821419 7.713568 7.783779 4.180672 8.860069 8.863412 3.282872 1.108819 10.709127 12.150255 12.506279 11.370857 5.325635 5.022939 2.318130 6.200461 7.981692 8.087664 4.666362 9.880576 3.346427 4.166285 3.757217 1.793719 1.786524 0.000000 3.383357 4.585909 12.586770 2.806330 7.800465 8.892046 8.484441 6.507155 7.036118 10.269805 9.594087 11.224228 5.177574 6.377649 10.887751 4.206812 4.986131 13.620274 13.116456 2.236953 1.089298 2.222538 3.389794 7.981783 7.986561 10.706907 9.563683 5.066939 7.089825 11.748887 4.672974 14.605279 13.613660 13.628574 12.863438 14.214093 12.870750 0.000000 3.399008 2.894189 13.630545 4.595287 8.558746 9.913675 9.879546 7.609892 8.539138 11.187119 11.163978 12.357843 6.220970 8.261877 12.315879 5.813922 6.984344 14.836486 13.885942 3.379876 2.223920 1.088667 2.252607 8.520567 8.529007 11.372311 11.359852 5.621459 9.155986 13.289134 6.982429 15.725058 14.938183 14.952559 13.520395 14.980518 13.528898 2.732241 0.000000 C19H16N2O2 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 0 288.2154999999998 AuxInfo=1/0/N:18,19,17,15,14,11,21,22,5,13,10,8,6,16,12,9,7,20,23,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1/rA:39OO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s3s10;s8;s9;s11s12;s4s13;s14s16;s3;s3;s1s4;s20;s21;s1s2s22;s5;s5;s10;s11;s13;s14;s15;s17;s18;s18;s18;s19;s19;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7857740 0.0904011 0.0812000 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= 14535 NPrTT= 75222 LenC2= 11428 LenP2D= 36256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.56D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 39 MxSgA2= 39. 1 Closed 1 0 1 -991.917137634338 -992.016384957957 -0.099247323619 -992.064138406373 -0.047753448415 -991.590974677031 0.473163729342 -992.240557468564 -0.649582791533 -992.254605512149 -0.014048043584 -992.271320188060 -0.016714675912 -992.273941518833 -0.002621330772 -992.274039722428 -0.000098203595 -992.274080150049 -0.000040427621 -992.274099864466 -0.000019714417 -992.274099583934 0.000000280532 -992.274100270124 -0.000000686190 -992.274100353515 -0.000000083391 -992.274100421368 -0.000000067853 -992.274100423912 -0.000000002544 -992.274100424156 -0.000000000244 -992.274100424286 -0.000000000130 -992.274100424282 0.000000000004 -992.274100424 19 9.874314982460e+02 -5.647218039278e+03 1.999143448353e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629172. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 9.43D+03 9.33D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.23D+03 5.82D+00. 117 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 7.66D+00 2.63D-01. 117 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 5.79D-03 5.99D-03. 92 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.03D-06 7.64D-05. 19 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.44D-10 1.14D-06. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.56D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 581 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 782.206 -25.241 247.908 0.178 0.123 99.043 2126.417 -212.423 628.016 0.787 0.229 156.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3486.100S Sat Feb 3 15:31:17 2018 -18.80608 -18.76405 -14.03848 -14.01122 -10.02599 -9.99715 -9.95759 -9.94352 -9.94258 -9.94238 -9.93670 -9.92941 -9.91813 -9.91794 -9.91466 -9.91205 -9.91065 -9.90780 -9.90776 -9.90743 -9.90735 -9.90593 -9.90353 -1.00398 -0.94714 -0.88117 -0.85722 -0.80851 -0.76575 -0.74844 -0.72709 -0.69951 -0.68477 -0.67057 -0.66811 -0.63020 -0.62627 -0.59833 -0.56833 -0.54094 -0.53759 -0.52860 -0.51611 -0.50545 -0.48380 -0.47046 -0.45555 -0.44858 -0.42779 -0.42215 -0.41775 -0.40993 -0.40218 -0.40165 -0.39451 -0.38614 -0.38003 -0.37763 -0.37551 -0.36974 -0.36754 -0.36136 -0.35325 -0.35168 -0.34148 -0.33026 -0.32685 -0.32359 -0.31756 -0.29676 -0.29086 -0.28322 -0.26609 -0.25322 -0.23925 -0.23049 -0.22237 -0.21581 -0.20931 -0.16739 -0.12160 -0.05399 -0.04554 -0.02937 -0.00888 0.01682 0.03887 0.05713 0.06551 0.07115 0.08239 0.08601 0.08850 0.09484 0.10396 0.11833 0.12055 0.12234 0.12628 0.12806 0.12987 0.13703 0.13836 0.13882 0.15013 0.15303 0.16293 0.16966 0.17182 0.18229 0.19055 0.20122 0.20311 0.20773 0.21418 0.21799 0.21942 0.22253 0.23520 0.24426 0.24834 0.25286 0.26582 0.27205 0.27759 0.28805 0.29005 0.29708 0.30502 0.30844 0.31426 0.31597 0.31623 0.32161 0.32491 0.32879 0.32973 0.33035 0.33421 0.34550 0.34570 0.34787 0.35667 0.35862 0.36170 0.36700 0.37264 0.38157 0.38677 0.39276 0.39416 0.39740 0.40449 0.40980 0.41486 0.42125 0.43098 0.43120 0.44022 0.44786 0.45284 0.45404 0.45442 0.46479 0.46839 0.47581 0.49931 0.50230 0.51280 0.51978 0.52688 0.53583 0.54689 0.55807 0.56004 0.57832 0.59547 0.60956 0.61450 0.62443 0.64279 0.65254 0.65664 0.67378 0.68189 0.70463 0.72136 0.72715 0.75027 0.75077 0.75696 0.76476 0.78217 0.79390 0.80322 0.81885 0.82932 0.84346 0.85941 0.89005 0.90324 0.90772 0.92044 0.93330 0.95476 0.96270 0.97140 0.97947 1.00956 1.01673 1.02616 1.03773 1.04510 1.05118 1.08589 1.09300 1.10440 1.10471 1.12479 1.13296 1.15302 1.15555 1.16080 1.16929 1.21184 1.22901 1.24141 1.26599 1.31585 1.33552 1.35306 1.41381 1.43016 1.45176 1.47630 1.50121 1.55954 1.66079 1.73661 22.27092 22.35421 22.43701 22.46263 22.51373 22.51970 22.54876 22.55842 22.58502 22.60732 22.62813 22.64376 22.67957 22.68459 22.73536 22.74254 22.77522 22.79830 22.82471 31.54131 31.55091 41.51801 41.53871 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 39 O O N N 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 H H H H H H -0.301860 -0.179765 -0.159037 -0.016369 -0.704227 0.314575 0.199435 0.316320 0.193911 -0.592715 -0.415334 0.428755 -0.508411 -0.384133 -0.366297 0.144651 -0.382184 -0.645356 -0.645500 0.147177 -0.275548 -0.295220 0.148421 0.249620 0.249665 0.254565 0.237116 0.313227 0.240658 0.239031 0.258214 0.219508 0.237005 0.237078 0.238003 0.220730 0.237918 0.273809 0.272562 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 N N C C C C C C C C C C C C C C C C C C C -0.301860 -0.179765 -0.159037 -0.016369 -0.204942 0.314575 0.199435 0.316320 0.193911 -0.338150 -0.178218 0.428755 -0.195184 -0.143474 -0.127266 0.144651 -0.123970 0.048235 0.051152 0.147177 -0.001740 -0.022657 0.148421 0.00000 3.07104728e+00 -6.03766269e-01 -5.11479883e-03 7.82205678e+02 -2.52407633e+01 2.47907802e+02 1.78339991e-01 1.22527821e-01 9.90433373e+01 -2.6355 -0.0006 -0.0001 0.0010 1.1412 5.6806 29.1572 38.9155 54.4986 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1450 38.9148 54.4978 64.7610 71.1216 111.1672 120.8763 122.6918 155.3386 176.1760 204.2418 215.1215 224.9154 228.1142 245.1225 284.9484 313.6521 352.7069 354.8414 423.2967 440.9378 442.6639 446.0309 454.8961 488.7890 530.3667 548.4038 550.4294 569.4823 603.0351 606.1483 632.3241 641.1122 685.3669 694.4649 698.1300 720.8288 736.1273 760.5593 769.1915 795.0340 802.3348 811.1204 836.4421 845.5544 849.5920 864.4168 911.9342 929.6227 930.2622 947.9126 957.0733 972.1083 975.2470 996.6616 1035.5552 1056.5587 1057.1661 1100.1006 1106.4413 1111.2898 1133.3804 1134.7179 1147.5618 1150.8854 1173.3071 1193.3200 1208.5174 1227.2549 1257.3301 1264.1073 1293.8830 1312.7006 1333.9452 1354.8446 1369.0335 1383.1657 1425.5831 1432.0410 1446.1018 1456.6730 1464.9607 1467.2917 1472.1434 1477.0574 1490.5878 1498.7118 1516.1875 1534.8203 1561.1892 1579.8543 1592.0648 1635.2955 1647.2295 1694.2451 2943.3279 2950.7018 2985.8544 3010.3112 3013.6342 3030.7102 3099.2129 3109.3778 3130.6538 3136.2910 3156.3220 3166.8870 3170.6836 3171.1826 3214.0884 3240.3667 4.3228 5.5031 7.1801 2.5704 4.7417 3.2274 5.5170 2.0955 1.8154 4.5738 1.3748 4.4491 6.2808 3.8593 2.0741 3.5356 4.3473 4.8328 4.4470 3.1195 4.1748 2.8698 4.2361 5.1694 4.4024 4.0517 5.3891 3.0407 5.1689 3.0703 6.8705 7.0929 3.5891 8.2812 5.3184 5.8155 3.1069 6.2814 7.3264 3.3531 8.5249 1.5499 1.5639 8.8822 1.5354 1.5062 4.4668 1.5829 3.3757 1.3310 1.3724 2.7551 1.8262 1.4410 4.8031 1.8165 1.5296 1.9117 2.1415 1.2371 1.3255 1.8641 1.1489 1.4228 1.7489 3.2189 1.6553 1.8262 1.9102 2.7691 2.1899 1.4490 2.0064 2.7305 3.0895 5.5606 4.2740 1.1868 1.1689 2.3599 1.7821 1.0400 2.7246 3.2899 1.0458 1.3497 1.3790 1.6245 6.3103 7.2834 6.4385 7.8469 7.0370 9.7143 12.1973 1.0368 1.0393 1.0609 1.0997 1.1026 1.0994 1.0963 1.0942 1.0894 1.0890 1.0905 1.0956 1.0934 1.0936 1.0906 1.1077 0.0022 0.0049 0.0126 0.0064 0.0141 0.0235 0.0475 0.0186 0.0258 0.0836 0.0338 0.1213 0.1872 0.1183 0.0734 0.1691 0.2520 0.3542 0.3299 0.3293 0.4782 0.3313 0.4965 0.6303 0.6197 0.6715 0.9549 0.5428 0.9877 0.6578 1.4873 1.6709 0.8692 2.2919 1.5112 1.6700 0.9511 2.0055 2.4969 1.1689 3.1748 0.5879 0.6062 3.6614 0.6468 0.6406 1.9665 0.7756 1.7188 0.6787 0.7265 1.4869 1.0168 0.8075 2.8111 1.1477 1.0060 1.2588 1.5270 0.8923 0.9645 1.4109 0.8716 1.1039 1.3649 2.6108 1.3888 1.5714 1.6951 2.5792 2.0618 1.4292 2.0370 2.8626 3.3413 6.1404 4.8176 1.4210 1.4124 2.9076 2.2280 1.3150 3.4561 4.2008 1.3442 1.7668 1.8249 2.2002 8.7582 10.4591 9.4682 11.7184 11.0873 15.5299 20.6285 5.2922 5.3312 5.5728 5.8715 5.8999 5.9499 6.2041 6.2332 6.2908 6.3113 6.4011 6.4738 6.4766 6.4798 6.6382 6.8527 0.0521 5.1819 2.0372 0.1683 0.3101 7.2225 0.0301 0.4469 0.9519 0.4630 0.2793 0.8689 6.7913 0.0040 7.8290 5.8295 1.3299 2.7015 3.0555 7.7478 2.7710 0.1367 0.1729 5.2276 6.6494 5.8674 4.8541 1.2304 2.8098 0.4767 16.4554 32.6325 0.5434 78.8298 0.0444 6.6691 10.1213 8.2876 34.9327 1.5799 21.8285 88.6672 41.3108 118.0104 37.7503 20.6832 11.4976 2.2589 3.3647 0.9508 0.0510 17.8023 23.0480 1.4891 8.6709 23.2967 37.0991 16.9981 147.2410 0.0042 1.0330 7.9073 0.0037 18.1409 5.9696 343.0851 37.9892 6.1092 71.8852 29.4407 6.7471 0.1886 78.8833 41.0242 194.5502 191.8783 114.6186 15.6291 19.0584 37.4465 114.2103 0.0691 9.1365 191.1870 23.1592 7.0672 13.3027 382.0333 504.3550 21.6290 33.9591 746.8661 476.8165 22.0323 810.9326 88.5607 267.4679 9.4239 10.0702 72.2677 6.2819 3.7922 55.9438 4.8354 14.4478 15.5319 10.0438 30.8524 7.4501 1.2472 0.0619 8 8 7 7 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 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 -0.24 0.00 0.00 -0.13 0.00 0.00 -0.04 0.00 0.00 -0.17 0.00 0.00 -0.07 0.00 0.00 -0.11 0.00 0.00 0.07 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 0.25 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.12 0.00 0.00 0.10 0.03 -0.08 -0.30 -0.03 0.08 -0.30 0.00 0.00 -0.17 0.00 0.00 0.14 0.00 0.00 -0.22 0.00 0.00 0.06 0.00 0.00 0.20 0.00 0.00 0.04 0.00 0.00 0.30 0.09 -0.06 0.30 -0.09 0.06 0.30 0.06 -0.07 -0.10 0.00 0.00 0.01 -0.05 0.07 -0.10 0.00 0.00 0.07 0.00 0.00 0.18 0.00 0.00 0.09 0.00 0.00 0.27 0.00 0.00 -0.08 0.00 0.00 -0.15 0.00 0.00 0.03 0.00 0.00 0.05 0.00 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