Gaussian 09 GINC-KIMIK2033 CBGUSER 000227126 EM64L-G09RevD.01 8-Jan-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 256.1720999999999 0 1 AuxInfo=1/0/N:16,14,15,10,11,17,18,19,20,7,8,13,6,12,9,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.2,18.1,20.1/rA:34OO1O1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s1s2s6;s8;s8;s3s4;s12;s10;s11;s14s15;s13;s13;s5s17;s5s18;s6;s7;s7;s4;s10;s11;s14;s15;s16;s17;s18;s1;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14444.inp" -scrdir="/scratch/" chk=000227126.chk nprocshared=4 mem=7500MB #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 000227126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 20 9 32 9 12 6 12 24 19 20 7 9 21 8 22 23 10 11 14 25 15 26 13 17 18 16 27 16 28 29 19 30 20 31 33 34 1.3547 0.9809 1.2267 1.2283 1.4415 1.3878 1.0145 1.352 1.3519 1.5353 1.5218 1.0967 1.5026 1.0993 1.0984 1.3894 1.3895 1.3949 1.0862 1.3948 1.0865 1.4856 1.3748 1.3747 1.3949 1.086 1.3949 1.0861 1.086 1.3856 1.0836 1.3856 1.0826 1.0851 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 12 19 4 4 4 7 7 9 6 6 6 8 8 22 7 7 10 1 1 2 8 8 14 8 8 15 3 3 4 12 12 17 10 10 16 11 11 16 14 14 15 13 13 19 13 13 20 5 5 17 5 5 18 1 4 4 4 5 6 6 6 6 6 6 7 7 7 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 32 12 24 24 20 7 9 21 9 21 21 8 22 23 22 23 23 10 11 11 2 6 6 14 25 25 15 26 26 4 13 13 17 18 18 16 27 27 16 28 28 15 29 29 19 30 30 20 31 31 17 33 33 18 34 34 111.9639 122.543 116.586 120.6029 116.3624 111.166 111.1166 108.6158 110.0397 109.6937 106.0639 113.2566 109.8906 110.0138 109.1838 109.3524 104.7967 119.6082 119.6054 120.7864 122.1905 114.8396 122.9689 119.6029 121.1162 119.28 119.6102 120.9796 119.4101 124.7605 119.2485 115.9813 118.9769 118.9821 122.041 120.0019 119.9932 120.0049 120.0009 120.0073 119.9917 119.9977 120.0035 119.9988 116.7538 123.0132 120.2323 116.7516 124.4136 118.8069 124.0413 115.1674 120.7912 124.0497 115.1463 120.8025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 12 12 12 24 24 24 6 6 24 24 20 20 19 19 4 4 4 9 9 9 21 21 21 4 4 7 7 21 21 6 6 22 22 23 23 7 7 11 11 7 7 10 10 8 8 25 25 8 8 26 26 3 3 4 4 12 12 18 18 12 12 17 17 10 10 27 27 11 11 28 28 13 13 30 30 13 13 31 31 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 9 9 6 6 6 6 6 6 12 12 12 12 19 19 20 20 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 2 6 7 9 21 7 9 21 3 13 3 13 17 33 18 34 8 22 23 8 22 23 8 22 23 1 2 1 2 1 2 10 11 10 11 10 11 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 17 18 17 18 19 30 19 30 20 31 20 31 15 29 15 29 14 29 14 29 5 33 5 33 5 34 5 34 0.1184 179.7661 -121.1348 115.9467 -0.3548 64.7859 -58.1326 -174.434 0.0141 -178.8424 173.8617 -4.9948 -0.0042 -179.9255 0.0067 -179.5505 58.0952 -64.3063 -179.1935 -178.3691 59.2295 -55.6578 -62.0483 175.5503 60.663 4.8954 -175.4599 -118.6691 60.9755 122.7554 -57.6 -90.0191 89.9971 32.7746 -147.2092 146.9038 -33.08 -179.9843 -0.3483 -0.0007 179.6353 179.9954 -0.1535 0.0118 179.8629 -0.0137 179.955 -179.6565 0.3122 -0.0085 179.9542 -179.8619 0.1007 -25.8498 154.0838 153.0734 -26.993 179.9344 -0.3601 0.0029 179.7085 -179.9321 -1.8823 -0.0007 178.0492 0.017 -179.9822 -179.9517 0.0491 -0.0058 179.9933 -179.9685 0.0307 -0.0004 179.9167 -179.7146 0.2025 -0.0044 179.5289 -178.1684 1.3649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57078 LenC2= 9846 LenP2D= 31949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.92D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00265 0.00336 0.00579 0.00843 0.01054 0.01649 0.01899 0.02006 0.02156 0.02156 0.02157 0.02158 0.02174 0.02192 0.02198 0.02227 0.02290 0.02297 0.02302 0.02318 0.02350 0.02370 0.02410 0.02606 0.03916 0.04251 0.04759 0.04989 0.05541 0.05670 0.06473 0.08976 0.12911 0.14869 0.15671 0.15947 0.15969 0.15996 0.16000 0.16000 0.16003 0.16008 0.16024 0.16081 0.17440 0.19298 0.21833 0.21996 0.22000 0.22087 0.22557 0.22928 0.23323 0.23524 0.23876 0.24919 0.25069 0.25362 0.25861 0.28467 0.29440 0.30306 0.32531 0.33801 0.33897 0.34114 0.35062 0.35254 0.35264 0.35278 0.35285 0.35368 0.35384 0.35566 0.35633 0.36295 0.39557 0.42301 0.42789 0.43918 0.45151 0.46111 0.46316 0.46515 0.47126 0.47274 0.47387 0.48989 0.49887 0.50366 0.51163 0.54041 0.54257 0.85783 0.92069 RFO step: Lambda=-3.97673076D-08. 1 2 3 0.00194391 0.00000153 0.00000000 0.00000091 0.00000017 0.00000017 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.65523 1.88044 2.35606 2.40115 2.76256 2.62269 1.92936 2.58645 2.58137 2.97130 2.88631 2.08805 2.87317 2.09124 2.09134 2.67789 2.68099 2.67219 2.07374 2.66646 2.07310 2.85244 2.67644 2.67928 2.67037 2.07087 2.67377 2.07026 2.07048 2.66654 2.06713 2.67103 2.07041 2.07002 2.07082 1.91350 2.11645 2.05299 2.10005 2.03958 1.97337 1.96441 1.85922 1.88308 1.89948 1.88141 1.96663 1.89643 1.86396 1.92440 1.93472 1.87434 2.10677 2.10545 2.07096 2.13785 1.95333 2.19002 2.10883 2.08555 2.08877 2.10690 2.09121 2.08506 2.13578 2.12104 2.02627 2.05872 2.16517 2.05904 2.09472 2.09299 2.09547 2.09770 2.09077 2.09471 2.08726 2.09816 2.09776 2.07842 2.08117 2.12357 2.07543 2.12824 2.07879 2.15603 2.01882 2.10833 2.15767 2.01990 2.10559 0.02561 3.10286 -1.99418 2.14966 0.09136 1.32401 -0.81534 -2.87364 -0.01055 -3.13840 2.94974 -0.17812 -0.00606 3.13422 0.01137 -3.12318 1.02545 -1.11248 -3.12940 -3.07371 1.07155 -0.94537 -1.03677 3.10849 1.09157 0.40139 -2.80685 -1.78796 1.28698 2.44657 -0.76168 -1.96196 1.18410 0.16018 -2.97695 2.23339 -0.90375 -3.13521 -0.00218 0.00201 3.13504 3.13576 -0.00991 -0.00146 3.13605 -0.00157 3.13942 -3.13458 0.00641 0.00047 3.13835 -3.13706 0.00082 -0.33383 2.78279 2.79415 -0.37242 3.13881 0.00498 0.02064 -3.11318 -3.13239 -0.03190 -0.01577 3.08471 0.00053 -3.13960 -3.14046 0.00260 0.00001 3.14014 -3.13786 0.00227 -0.01004 3.13293 3.12358 -0.01663 -0.00040 3.13382 -3.10206 0.03215 0.00001 0.00000 -0.00001 -0.00007 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00005 0.00002 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 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 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00006 -0.00003 -0.00005 -0.00012 0.00004 0.00010 0.00003 0.00000 0.00000 -0.00011 0.00007 -0.00002 0.00010 0.00002 0.00001 -0.00003 -0.00001 0.00004 -0.00001 0.00004 -0.00001 0.00011 -0.00005 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00001 0.00006 -0.00002 0.00001 0.00001 0.00007 -0.00005 -0.00014 -0.00001 0.00002 -0.00009 0.00001 0.00010 0.00001 0.00007 -0.00012 -0.00002 0.00015 0.00014 0.00000 -0.00012 -0.00014 0.00002 -0.00006 0.00004 0.00007 -0.00014 0.00007 -0.00003 0.00007 -0.00004 -0.00001 0.00005 -0.00004 0.00004 0.00010 -0.00013 0.00003 -0.00010 0.00007 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00016 -0.00013 -0.00005 0.00005 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00010 -0.00003 -0.00151 -0.00147 -0.00140 -0.00021 -0.00017 -0.00010 0.00069 0.00062 -0.00066 -0.00073 -0.00005 -0.00011 0.00011 -0.00014 -0.00028 -0.00037 -0.00035 -0.00031 -0.00041 -0.00038 -0.00040 -0.00050 -0.00048 0.00003 0.00010 0.00013 0.00019 0.00009 0.00016 -0.00071 -0.00062 -0.00054 -0.00044 -0.00079 -0.00070 0.00015 0.00020 0.00006 0.00011 -0.00012 -0.00015 -0.00003 -0.00006 -0.00004 -0.00005 -0.00009 -0.00010 -0.00003 -0.00001 0.00000 0.00002 -0.00036 -0.00029 -0.00029 -0.00022 0.00005 -0.00003 -0.00001 -0.00009 0.00000 -0.00005 0.00007 0.00002 -0.00002 -0.00002 -0.00001 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0.00000 0.00001 0.00009 -0.00018 0.00008 -0.00001 0.00003 -0.00003 -0.00001 0.00005 -0.00004 0.00010 0.00010 -0.00020 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00015 -0.00014 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00005 -0.00002 -0.00180 -0.00182 -0.00161 -0.00026 -0.00029 -0.00007 0.00058 0.00051 -0.00100 -0.00107 0.00005 -0.00029 0.00013 -0.00017 -0.00029 -0.00032 -0.00034 -0.00033 -0.00036 -0.00038 -0.00042 -0.00045 -0.00047 0.00036 0.00028 0.00036 0.00028 0.00026 0.00018 -0.00107 -0.00092 -0.00090 -0.00076 -0.00115 -0.00100 0.00021 0.00027 0.00007 0.00012 -0.00019 -0.00017 -0.00005 -0.00003 -0.00003 -0.00002 -0.00009 -0.00008 -0.00001 0.00000 -0.00003 -0.00002 -0.00066 -0.00068 -0.00060 -0.00061 0.00009 0.00002 0.00011 0.00004 0.00007 -0.00007 0.00006 -0.00009 -0.00002 -0.00002 -0.00004 -0.00004 0.00004 0.00004 0.00004 0.00004 -0.00017 0.00019 -0.00010 0.00026 -0.00018 0.00013 -0.00005 0.00027 2.65529 1.88043 2.35601 2.40100 2.76263 2.62280 1.92939 2.58643 2.58138 2.97103 2.88646 2.08805 2.87331 2.09124 2.09137 2.67787 2.68100 2.67222 2.07374 2.66649 2.07310 2.85258 2.67640 2.67929 2.67037 2.07088 2.67378 2.07026 2.07049 2.66661 2.06713 2.67106 2.07041 2.07003 2.07083 1.91354 2.11640 2.05287 2.09998 2.03958 1.97337 1.96435 1.85926 1.88313 1.89962 1.88124 1.96667 1.89658 1.86406 1.92431 1.93459 1.87425 2.10676 2.10545 2.07097 2.13795 1.95315 2.19009 2.10882 2.08559 2.08874 2.10690 2.09126 2.08502 2.13588 2.12114 2.02608 2.05873 2.16513 2.05906 2.09473 2.09299 2.09547 2.09770 2.09076 2.09472 2.08725 2.09816 2.09777 2.07841 2.08132 2.12343 2.07541 2.12823 2.07882 2.15602 2.01885 2.10832 2.15768 2.01991 2.10558 0.02566 3.10283 -1.99597 2.14784 0.08975 1.32375 -0.81563 -2.87371 -0.00997 -3.13788 2.94873 -0.17918 -0.00601 3.13392 0.01150 -3.12335 1.02516 -1.11280 -3.12974 -3.07404 1.07119 -0.94575 -1.03719 3.10804 1.09110 0.40175 -2.80657 -1.78759 1.28726 2.44683 -0.76150 -1.96302 1.18318 0.15928 -2.97770 2.23224 -0.90475 -3.13499 -0.00191 0.00208 3.13517 3.13557 -0.01009 -0.00151 3.13602 -0.00160 3.13940 -3.13467 0.00634 0.00046 3.13835 -3.13708 0.00081 -0.33449 2.78211 2.79355 -0.37303 3.13890 0.00501 0.02075 -3.11314 -3.13231 -0.03197 -0.01572 3.08463 0.00051 -3.13962 -3.14050 0.00256 0.00005 3.14018 -3.13783 0.00230 -0.01021 3.13312 3.12349 -0.01637 -0.00058 3.13395 -3.10211 0.03242 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000011 0.008483 0.001944 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.278293e-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 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 20 9 32 9 12 6 12 24 19 20 7 9 21 8 22 23 10 11 14 25 15 26 13 17 18 16 27 16 28 29 19 30 20 31 33 34 1.4051 0.9951 1.2468 1.2706 1.4619 1.3879 1.021 1.3687 1.366 1.5723 1.5274 1.1049 1.5204 1.1066 1.1067 1.4171 1.4187 1.4141 1.0974 1.411 1.097 1.5094 1.4163 1.4178 1.4131 1.0959 1.4149 1.0955 1.0957 1.4111 1.0939 1.4134 1.0956 1.0954 1.0958 -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 = -0.0001|-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 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 9 6 6 12 19 4 4 4 7 7 9 6 6 6 8 8 22 7 7 10 1 1 2 8 8 14 8 8 15 3 3 4 12 12 17 10 10 16 11 11 16 14 14 15 13 13 19 13 13 20 5 5 17 5 5 18 1 4 4 4 5 6 6 6 6 6 6 7 7 7 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 32 12 24 24 20 7 9 21 9 21 21 8 22 23 22 23 23 10 11 11 2 6 6 14 25 25 15 26 26 4 13 13 17 18 18 16 27 27 16 28 28 15 29 29 19 30 30 20 31 31 17 33 33 18 34 34 109.6354 121.2636 117.6274 120.324 116.8593 113.0656 112.5524 106.5256 107.8923 108.8323 107.7967 112.6794 108.6575 106.7969 110.2597 110.8511 107.3919 120.7088 120.6334 118.6574 122.49 111.9173 125.4786 120.8271 119.4935 119.6777 120.7166 119.8178 119.4653 122.3713 121.5269 116.097 117.9562 124.0549 117.9741 120.0186 119.9197 120.0617 120.1893 119.7921 120.0182 119.591 120.216 120.193 119.0847 119.2422 121.6715 118.9136 121.9393 119.106 123.5314 115.67 120.7986 123.6255 115.7316 120.6416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 12 12 12 24 24 24 6 6 24 24 20 20 19 19 4 4 4 9 9 9 21 21 21 4 4 7 7 21 21 6 6 22 22 23 23 7 7 11 11 7 7 10 10 8 8 25 25 8 8 26 26 3 3 4 4 12 12 18 18 12 12 17 17 10 10 27 27 11 11 28 28 13 13 30 30 13 13 31 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 9 9 6 6 6 6 6 6 12 12 12 12 19 19 20 20 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 2 6 7 9 21 7 9 21 3 13 3 13 17 33 18 34 8 22 23 8 22 23 8 22 23 1 2 1 2 1 2 10 11 10 11 10 11 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 17 18 17 18 19 30 19 30 20 31 20 31 15 29 15 29 14 29 14 29 5 33 5 33 5 34 5 1.4675 177.7806 -114.2579 123.1663 5.2344 75.8603 -46.7155 -164.6474 -0.6042 -179.8169 169.0074 -10.2053 -0.3473 179.5773 0.6513 -178.9451 58.7537 -63.7405 -179.3014 -176.1107 61.3951 -54.1658 -59.4025 178.1033 62.5424 22.9982 -160.8209 -102.4424 73.7385 140.1779 -43.6412 -112.4118 67.8437 9.1779 -170.5666 127.9638 -51.7808 -179.6341 -0.1249 0.1154 179.6246 179.6659 -0.5679 -0.0838 179.6824 -0.0899 179.8757 -179.5982 0.3674 0.0268 179.8142 -179.7402 0.0472 -19.1271 159.442 160.0929 -21.3381 179.8403 0.2856 1.1827 -178.372 -179.4725 -1.8278 -0.9037 176.741 0.0306 -179.8856 -179.935 0.1488 0.0006 179.9168 -179.7864 0.1298 -0.5754 179.5036 178.9681 -0.9528 -0.0228 179.5546 -177.7352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.1720999999999 AuxInfo=1/0/N:16,14,15,10,11,17,18,19,20,7,8,13,6,12,9,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.2,18.1,20.1/rA:34OO1O1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s1s2s6;s8;s8;s3s4;s12;s10;s11;s14s15;s13;s13;s5s17;s5s18;s6;s7;s7;s4;s10;s11;s14;s15;s16;s17;s18;s1;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260637 0.000000 4.248041 4.807618 0.000000 2.615027 3.600417 2.319106 0.000000 6.609952 8.393468 4.965898 5.014985 0.000000 2.425494 2.419127 2.870886 1.441487 6.445809 0.000000 3.484490 3.012081 3.988590 2.456280 7.225668 1.535324 0.000000 4.762073 4.423125 3.964136 2.961266 7.050737 2.537119 1.502629 0.000000 1.354697 1.226668 3.911365 2.444229 7.180030 1.521774 2.504847 3.862451 0.000000 5.288673 5.444798 4.325637 3.197743 6.347548 3.356158 2.500259 1.389398 4.682822 0.000000 5.739005 4.999220 4.297281 3.967111 7.923467 3.355989 2.500297 1.389483 4.661663 2.416059 0.000000 3.606136 4.603093 1.228291 1.387750 4.249040 2.481113 3.559649 3.654015 3.510567 3.764193 4.368410 0.000000 4.429678 5.856763 2.344959 2.437041 2.763443 3.797823 4.731776 4.686373 4.682953 4.381812 5.500954 1.485598 0.000000 6.611276 6.733678 4.948732 4.327100 6.628307 4.583545 3.782083 2.406474 5.992599 1.394944 2.789737 4.556354 4.976279 0.000000 6.976558 6.378608 4.923731 4.922835 8.149945 4.583238 3.782004 2.406475 5.975895 2.789840 1.394758 5.066756 5.985078 2.416046 0.000000 7.352529 7.131819 5.220606 5.072233 7.549679 5.087213 4.281411 2.778781 6.542345 2.416107 2.415953 5.148858 5.750864 1.394910 1.394931 0.000000 5.345509 6.798663 2.801333 3.646048 2.417683 4.900210 5.970925 5.896938 5.675181 5.637331 6.549369 2.464987 1.374842 6.076621 6.930877 6.712097 0.000000 4.729872 6.317147 3.533459 2.818573 2.417732 4.243772 4.858174 4.756763 5.102097 4.109418 5.779482 2.464905 1.374668 4.684225 6.201213 5.720551 2.405253 0.000000 6.348559 8.000075 4.166621 4.754811 1.351975 6.105511 7.080423 6.943712 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AuxInfo=1/0/N:16,14,15,10,11,17,18,19,20,7,8,13,6,12,9,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.2,18.1,20.1/rA:34OO1O1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s1s2s6;s8;s8;s3s4;s12;s10;s11;s14s15;s13;s13;s5s17;s5s18;s6;s7;s7;s4;s10;s11;s14;s15;s16;s17;s18;s1;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326094 0.000000 4.563626 4.774626 0.000000 2.665929 3.653537 2.330025 0.000000 6.960616 8.586610 5.112816 5.165550 0.000000 2.430899 2.469372 2.832377 1.461882 6.608204 0.000000 3.347298 3.145480 3.909128 2.531891 7.446098 1.572346 0.000000 4.677457 4.538526 3.812114 3.046258 7.248460 2.574385 1.520416 0.000000 1.405089 1.246773 3.976430 2.486497 7.416723 1.527371 2.506150 3.880059 0.000000 5.376912 5.680515 4.596022 3.640330 7.015120 3.614052 2.553493 1.417079 4.877713 0.000000 5.589665 5.033038 3.671313 3.779661 7.707847 3.221669 2.553947 1.418721 4.571204 2.439093 0.000000 3.839930 4.632317 1.270632 1.387868 4.365274 2.483782 3.569334 3.631118 3.590201 4.171802 3.955496 0.000000 4.670679 5.919540 2.428728 2.459202 2.857267 3.832230 4.791550 4.722008 4.790364 4.881191 5.139329 1.509446 0.000000 6.713246 6.960091 5.166476 4.707604 7.267025 4.811768 3.856615 2.461994 6.178787 1.414063 2.822258 4.906863 5.429845 0.000000 6.881857 6.438023 4.359702 4.813156 7.937495 4.520341 3.853487 2.459438 5.935857 2.819217 1.411030 4.721042 5.661118 2.444054 0.000000 7.372529 7.286293 5.065236 5.211277 7.728570 5.184581 4.367601 2.847197 6.629661 2.448622 2.449658 5.152557 5.798496 1.413097 1.414899 0.000000 5.804139 6.913627 2.868977 3.714959 2.449113 4.967787 6.028456 5.864169 5.877780 6.067438 6.032235 2.507745 1.416310 6.425842 6.390514 6.582234 0.000000 4.847225 6.479522 3.707194 2.949029 2.449933 4.400263 5.098136 5.041730 5.257698 4.851575 5.747676 2.585633 1.417815 5.410118 6.225727 6.075618 2.428989 0.000000 6.819509 8.164327 4.270779 4.876959 1.368693 6.227192 7.216906 7.004855 7.079409 7.001438 7.248863 3.805513 2.437218 7.247242 7.485333 7.486537 1.411074 2.767478 0.000000 6.064386 7.818703 4.851165 4.348033 1.366002 5.805334 6.493767 6.360801 6.598296 6.022345 7.022845 3.856282 2.438414 6.399701 7.349020 7.060948 2.765656 1.413447 2.329955 0.000000 3.259241 2.700575 2.313733 2.068075 6.855773 1.104947 2.194269 2.809746 2.141356 4.042404 2.933873 2.501773 4.000822 5.043916 4.202610 5.112332 4.904252 4.863329 6.264512 6.235611 0.000000 3.156071 3.476518 4.652302 2.811775 7.485398 2.193220 1.106636 2.168308 2.737104 2.639598 3.459329 4.043437 5.041123 4.049171 4.623514 4.862609 6.386788 5.050168 7.450521 6.392435 3.097918 0.000000 3.725659 2.820241 4.570839 3.443413 8.484186 2.168582 1.106691 2.175836 2.647322 3.326157 2.820040 4.436388 5.763412 4.530076 4.168555 4.870141 6.935623 6.161181 8.182055 7.565569 2.500331 1.783690 0.000000 2.374374 3.968361 3.234261 1.020974 4.957938 2.136290 2.963288 3.601875 2.722929 3.918944 4.564242 2.097474 2.618008 5.049296 5.562990 5.773634 3.965805 2.629035 4.919105 3.970013 2.974761 2.851326 3.911522 0.000000 5.108116 5.748658 5.129674 3.707768 6.945376 3.812660 2.756357 2.177968 4.867417 1.097377 3.434817 4.457323 5.000042 2.177252 3.916572 3.440623 6.295891 4.688422 7.119835 5.808832 4.491695 2.382030 3.594327 3.694116 0.000000 5.501071 4.553107 3.553995 3.944699 8.140040 3.124073 2.762049 2.182674 4.307271 3.436419 1.097037 4.083650 5.433171 3.919254 2.171948 3.439666 6.225569 6.230202 7.538147 7.541753 2.528254 3.823158 2.725214 4.834425 4.345735 0.000000 7.394333 7.852724 6.009527 5.430265 7.384560 5.690253 4.730940 3.451610 7.009925 2.178607 3.918106 5.624238 5.912483 1.095858 3.438997 2.179264 6.891108 5.663993 7.537010 6.479532 6.021008 4.729868 5.446630 5.618316 2.504005 5.015110 0.000000 7.664772 7.016706 4.734788 5.590899 8.520484 5.247617 4.727028 3.448656 6.626131 3.914734 2.174236 5.331274 6.283277 3.438111 1.095533 2.180150 6.828649 6.994233 7.936111 8.071261 4.734009 5.589139 4.907910 6.422090 5.012096 2.494982 4.346511 0.000000 8.436127 8.361155 5.851985 6.192878 8.173545 6.244112 5.463252 3.942847 7.706395 3.442844 3.442751 6.000209 6.503166 2.180746 2.182124 1.095651 7.146415 6.756498 7.939771 7.601728 6.121128 5.937809 5.945081 6.744388 4.346624 4.343457 2.513448 2.513987 0.000000 6.081335 6.861304 2.545540 4.019665 3.436282 5.053293 6.201842 6.028075 5.957913 6.429697 5.965855 2.685157 2.171668 6.757692 6.315018 6.704754 1.093877 3.422032 2.192845 3.859292 4.753253 6.723643 6.996773 4.483889 6.804838 5.994875 7.340090 6.597961 7.250710 0.000000 4.389914 6.114007 4.081400 2.712224 3.419256 4.060237 4.515527 4.542103 4.870413 4.219276 5.473615 2.860940 2.203203 4.926699 6.035550 5.798492 3.440372 1.095613 3.860939 2.169045 4.730010 4.274887 5.600013 2.151626 3.861074 6.041960 5.131295 6.922253 6.552816 4.353872 0.000000 0.995086 2.412027 5.432685 3.650029 7.739163 3.297645 4.122882 5.537161 1.975890 6.262109 6.430043 4.772682 5.566894 7.625426 7.760898 8.290145 6.634202 5.719730 7.610374 6.865957 4.030420 3.877444 4.312825 3.334682 5.949867 6.262881 8.300764 8.521121 9.364414 6.880644 5.266264 0.000000 7.751374 9.004070 4.953707 5.847383 2.090976 7.141169 8.181670 7.933278 7.973396 7.969734 8.053343 4.690749 3.438637 8.131317 8.211944 8.251904 2.184930 3.862357 1.095409 3.304467 7.072131 8.476493 9.111784 5.950555 8.148884 8.283463 8.420746 8.554536 8.624429 2.546353 4.955014 8.507894 0.000000 6.534556 8.438290 5.831140 5.044826 2.089640 6.472846 7.010719 6.888940 7.197923 6.372128 7.681228 4.763473 3.439688 6.730562 7.981776 7.542367 3.860933 2.185756 3.305760 1.095833 7.025232 6.752256 8.099602 4.506412 5.998742 8.285210 6.652100 8.771385 8.051819 4.954294 2.505121 7.289891 4.173224 0.000000 0.3735706 0.2486138 0.1778548 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= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57078 LenC2= 9773 LenP2D= 31569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.07D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 221 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -913.622850582659 -913.492820598955 0.130029983703 -913.825654431126 -0.332833832171 -913.896587574622 -0.070933143496 -913.997417391099 -0.100829816477 -914.001497046562 -0.004079655463 -914.001805141334 -0.000308094772 -914.001940650104 -0.000135508771 -914.001946552901 -0.000005902796 -914.002007473102 -0.000060920202 -914.002007179771 0.000000293331 -914.002007851512 -0.000000671741 -914.002008018342 -0.000000166830 -914.002008041930 -0.000000023589 -914.002008043799 -0.000000001869 -914.002008043889 -0.000000000090 -914.002008043912 -0.000000000023 -914.002008043925 -0.000000000013 -914.002008044 18 9.110339389709e+02 -5.082089364543e+03 1.782376621853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 983040000 MDV= 642088024 LenX= 642088024 LenY= 642035599 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.83677734e-01 -2.82639787e-01 -1.18174918e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029817996 0.006276847 -0.013565097 0.031949754 -0.022630224 0.007651268 0.023363240 -0.003884479 0.055371026 -0.005254801 0.006677060 0.006261570 -0.009876252 0.004366208 -0.005248495 -0.006306625 -0.005666045 -0.001859921 0.015052966 -0.001865396 -0.008063858 -0.001605753 -0.024764350 -0.004665599 0.004302306 0.016487965 0.007910317 -0.006724209 0.008917317 -0.006627812 0.007223345 0.002966075 0.010563525 -0.009630642 -0.003528194 -0.037898269 0.040026235 -0.018278960 0.002109471 -0.006757412 0.007972776 -0.007220058 0.006959538 0.003698601 0.009645431 0.000561878 0.012786978 0.002435297 -0.014230105 -0.000557709 0.015904837 -0.007085954 0.008868205 -0.020725744 -0.020487995 0.004212543 0.005725401 -0.012172077 0.010105971 -0.017718564 -0.000806272 0.003132520 0.005961897 -0.004135949 -0.002282504 -0.005631002 0.001641192 -0.005370438 0.004087999 -0.004582404 -0.001559404 -0.002373853 -0.002669363 -0.003851950 -0.005610456 0.003000966 -0.005718362 0.002552070 -0.003367536 0.004742759 -0.003643217 0.003713077 0.002375140 0.004857704 0.000337779 0.006547336 0.001226998 0.005159329 -0.002009394 0.004981668 0.006894337 0.000119150 -0.002686123 0.002484481 -0.011222208 -0.001054655 -0.006130211 0.000111829 0.004837574 -0.001028868 0.002824340 -0.007491330 0.055371026 0.012162690 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -914.022871921331 -914.023051054036 -0.000179132705 -914.023050197104 0.000000856932 -914.022951264794 0.000098932310 -914.022945239331 0.000006025463 -914.022951993670 -0.000006754339 -914.022952111772 -0.000000118102 -914.022952130758 -0.000000018986 -914.022952131976 -0.000000001218 -914.022952132249 -0.000000000274 -914.022952132263 -0.000000000014 -914.022952132 11 9.096429084830e+02 -5.025987331874e+03 1.755253090710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 983040000 MDV= 642088024 LenX= 642088024 LenY= 642035599 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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1.13236 0.85940 0.95298 0.88406 1.19703 1.08453 1.16554 0.43090 0.31308 0.41358 1.13255 0.85912 0.97972 0.85167 1.07130 1.18898 1.11142 0.31477 0.32788 0.37476 1.13252 0.85918 0.97229 0.86955 1.23480 1.09854 1.04120 0.41936 0.40067 0.24553 1.15913 0.83112 0.82039 0.73501 0.98403 1.12396 1.01021 0.18069 0.38539 0.18359 1.15983 0.83029 0.89720 0.74397 1.11540 0.84898 0.93921 0.26502 0.28467 -0.08435 1.17431 0.81405 0.73269 0.59904 0.80056 0.83814 0.97655 0.00016 0.01085 0.19233 1.17428 0.81409 0.72227 0.72278 0.88237 0.87747 0.91059 0.17526 0.10958 0.21201 1.17440 0.81399 0.75631 0.38690 0.78142 0.89095 0.90815 0.16228 -0.17089 -0.23925 1.17470 0.81381 0.81148 0.25077 0.76503 0.91196 0.73933 0.11237 0.12272 0.13473 1.17440 0.81405 0.75282 0.55142 0.77549 0.91819 0.91492 0.25642 0.07294 0.20322 1.17438 0.81403 0.75259 0.55123 0.77311 0.92946 0.91070 0.23375 0.10270 0.11342 1.17452 0.81400 0.79149 0.23261 0.87551 0.77362 0.84286 0.08663 0.14097 0.05788 1.17440 0.81392 0.76015 0.44157 0.88606 0.78135 0.92533 -0.04557 0.18913 -0.21431 1.17442 0.81415 0.75567 0.52106 0.76705 0.92281 0.91332 0.23203 0.06228 0.06283 1.17442 0.81414 0.75624 0.52616 0.76475 0.91530 0.92327 0.23195 -0.01170 0.13657 1.17442 0.81417 0.75562 0.53613 0.76578 0.93800 0.89780 0.22379 0.13329 -0.00039 1.17439 0.81400 0.75590 0.56183 0.89768 0.75719 0.95756 -0.00676 0.19470 0.17506 1.17437 0.81401 0.75145 0.55673 0.91331 0.78193 0.92360 0.09565 0.21800 0.07167 1.17444 0.81417 0.76945 0.50022 0.92595 0.76408 0.88853 0.17537 0.21539 0.10254 1.17443 0.81415 0.76843 0.49786 0.87646 0.76964 0.93315 0.15284 0.21261 0.13749 0.50153 0.19281 0.51339 0.26963 0.50843 0.24209 0.49048 0.18385 0.51702 0.25680 0.51547 0.25501 0.51609 0.25833 0.51580 0.25588 0.51569 0.25452 0.50746 0.21945 0.51434 0.26753 0.46965 0.13855 0.51561 0.23763 0.51582 0.24143 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.433453 -0.212168 -0.273638 -0.413520 -0.000219 -0.138667 -0.600697 0.535736 0.163093 -0.433869 -0.355387 0.209928 0.287965 -0.225616 -0.231103 -0.238617 -0.281556 -0.300707 -0.330146 -0.337064 0.305664 0.216978 0.249476 0.325675 0.226172 0.229515 0.225579 0.228313 0.229793 0.273097 0.218132 0.391799 0.246758 0.242755 0.00000 3.68394328e-01 -3.06559114e-01 -1.34471413e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9364 -0.7792 -3.4179 3.6285 -133.1865 -110.5216 -108.5716 9.9686 -2.5715 8.2020 -15.7599 6.9050 8.8549 9.9686 -2.5715 8.2020 57.0210 -3.0921 -14.8397 -8.9420 -7.9926 41.2293 -12.4638 2.9736 -31.7099 10.7266 -5498.0587 -2456.7473 -801.9717 157.3060 -74.7306 262.5340 129.1961 70.6517 -40.6279 -1415.7819 -804.7001 -532.0457 53.6062 -6.1005 -0.4484 0 -914.0229521 8.909E-9 2.467E-5 -11.7171076,5.1336808,6.5834269,7.4114022,-1.9118356,6.0979928 C01 [X(C15H14N2O3)] 0.3683943 -0.3065591 -1.3447141 @ -0.000015782 0.000018679 -0.000011294 -0.000006019 0.000012333 -0.000003496 -0.000028550 -0.000010708 -0.000068084 -0.000018229 0.000026765 -0.000044866 -0.000004982 -0.000002082 0.000013993 0.000058447 0.000060785 -0.000028105 -0.000061367 -0.000064485 0.000020096 0.000003822 0.000022529 -0.000007548 0.000016360 -0.000061988 0.000033366 0.000002641 -0.000010443 0.000001222 0.000001699 -0.000007537 0.000001696 0.000057859 0.000004942 0.000136820 -0.000026846 0.000005933 -0.000022639 0.000002530 0.000002554 -0.000002718 0.000003436 0.000004805 0.000002821 0.000001246 0.000001371 -0.000001700 0.000043217 -0.000005797 -0.000005114 -0.000001971 -0.000008780 -0.000007641 -0.000039336 -0.000004705 -0.000016812 0.000004760 0.000033703 -0.000000114 0.000000575 -0.000011039 0.000007143 0.000007503 0.000003870 -0.000003124 0.000008931 0.000000952 0.000003643 -0.000008599 -0.000021785 -0.000001609 -0.000004056 -0.000001525 -0.000003250 -0.000000045 -0.000001697 0.000003084 0.000001031 -0.000000586 -0.000005298 0.000002342 -0.000001115 0.000001438 0.000003878 0.000002516 -0.000002704 -0.000009137 0.000006415 0.000007770 0.000005186 0.000000209 -0.000001980 -0.000003883 0.000000460 0.000003797 0.000004760 0.000013617 0.000005634 -0.000001420 -0.000008166 -0.000004431 256.1720999999999 AuxInfo=1/0/N:16,14,15,10,11,17,18,19,20,7,8,13,6,12,9,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.2,18.1,20.1/rA:34OO1O1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s1s2s6;s8;s8;s3s4;s12;s10;s11;s14s15;s13;s13;s5s17;s5s18;s6;s7;s7;s4;s10;s11;s14;s15;s16;s17;s18;s1;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000227126 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:16,14,15,10,11,17,18,19,20,7,8,13,6,12,9,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.2,18.1,20.1/rA:34OO1O1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s1s2s6;s8;s8;s3s4;s12;s10;s11;s14s15;s13;s13;s5s17;s5s18;s6;s7;s7;s4;s10;s11;s14;s15;s16;s17;s18;s1;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15273.inp" -scrdir="/scratch/" chk=000227126-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 000227126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000133 0.000044 0.095240 0.029683 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.420608e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1447.0683898330 228 536 228 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:16,14,15,10,11,17,18,19,20,7,8,13,6,12,9,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.2,18.1,20.1/rA:34OO1O1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s1s2s6;s8;s8;s3s4;s12;s10;s11;s14s15;s13;s13;s5s17;s5s18;s6;s7;s7;s4;s10;s11;s14;s15;s16;s17;s18;s1;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326094 0.000000 4.563626 4.774626 0.000000 2.665929 3.653537 2.330025 0.000000 6.960616 8.586610 5.112817 5.165551 0.000000 2.430900 2.469371 2.832377 1.461882 6.608205 0.000000 3.347298 3.145480 3.909127 2.531891 7.446098 1.572345 0.000000 4.677457 4.538526 3.812114 3.046258 7.248461 2.574385 1.520416 0.000000 1.405088 1.246773 3.976429 2.486497 7.416723 1.527371 2.506150 3.880059 0.000000 5.376912 5.680515 4.596022 3.640331 7.015121 3.614052 2.553492 1.417079 4.877712 0.000000 5.589664 5.033038 3.671313 3.779662 7.707848 3.221669 2.553947 1.418720 4.571203 2.439093 0.000000 3.839929 4.632317 1.270632 1.387868 4.365274 2.483783 3.569334 3.631118 3.590201 4.171803 3.955497 0.000000 4.670680 5.919541 2.428729 2.459202 2.857267 3.832231 4.791550 4.722009 4.790364 4.881191 5.139330 1.509446 0.000000 6.713245 6.960091 5.166476 4.707604 7.267026 4.811768 3.856615 2.461994 6.178786 1.414063 2.822258 4.906864 5.429846 0.000000 6.881857 6.438023 4.359702 4.813156 7.937495 4.520341 3.853487 2.459438 5.935857 2.819217 1.411030 4.721043 5.661118 2.444055 0.000000 7.372528 7.286293 5.065235 5.211276 7.728570 5.184580 4.367601 2.847197 6.629661 2.448621 2.449659 5.152557 5.798496 1.413097 1.414900 0.000000 5.804139 6.913627 2.868977 3.714959 2.449114 4.967787 6.028455 5.864169 5.877780 6.067438 6.032235 2.507745 1.416309 6.425842 6.390513 6.582234 0.000000 4.847225 6.479521 3.707194 2.949029 2.449933 4.400264 5.098136 5.041730 5.257697 4.851576 5.747677 2.585633 1.417815 5.410119 6.225727 6.075618 2.428989 0.000000 6.819509 8.164327 4.270779 4.876959 1.368693 6.227192 7.216905 7.004855 7.079408 7.001438 7.248863 3.805512 2.437217 7.247242 7.485333 7.486537 1.411074 2.767477 0.000000 6.064386 7.818703 4.851165 4.348034 1.366002 5.805335 6.493767 6.360801 6.598296 6.022346 7.022846 3.856282 2.438414 6.399702 7.349020 7.060948 2.765657 1.413447 2.329954 0.000000 3.259241 2.700575 2.313733 2.068074 6.855773 1.104947 2.194269 2.809747 2.141356 4.042404 2.933873 2.501772 4.000822 5.043916 4.202610 5.112332 4.904252 4.863328 6.264511 6.235611 0.000000 3.156070 3.476517 4.652302 2.811775 7.485398 2.193220 1.106636 2.168309 2.737103 2.639599 3.459329 4.043438 5.041123 4.049171 4.623515 4.862610 6.386788 5.050168 7.450521 6.392436 3.097918 0.000000 3.725658 2.820240 4.570839 3.443413 8.484186 2.168581 1.106692 2.175836 2.647321 3.326157 2.820040 4.436388 5.763412 4.530076 4.168555 4.870141 6.935623 6.161180 8.182054 7.565569 2.500331 1.783690 0.000000 2.374374 3.968361 3.234261 1.020975 4.957938 2.136290 2.963287 3.601875 2.722929 3.918944 4.564242 2.097475 2.618008 5.049296 5.562989 5.773633 3.965805 2.629035 4.919105 3.970013 2.974761 2.851326 3.911522 0.000000 5.108115 5.748658 5.129673 3.707768 6.945376 3.812660 2.756356 2.177968 4.867416 1.097377 3.434817 4.457323 5.000042 2.177252 3.916572 3.440623 6.295891 4.688422 7.119834 5.808832 4.491694 2.382030 3.594327 3.694115 0.000000 5.501070 4.553106 3.553995 3.944699 8.140040 3.124071 2.762049 2.182674 4.307270 3.436419 1.097037 4.083650 5.433171 3.919254 2.171948 3.439666 6.225569 6.230201 7.538146 7.541753 2.528253 3.823158 2.725214 4.834424 4.345735 0.000000 7.394333 7.852723 6.009527 5.430265 7.384560 5.690253 4.730939 3.451610 7.009924 2.178607 3.918106 5.624238 5.912483 1.095858 3.438998 2.179264 6.891108 5.663993 7.537009 6.479532 6.021008 4.729868 5.446631 5.618315 2.504005 5.015110 0.000000 7.664771 7.016705 4.734788 5.590899 8.520484 5.247616 4.727027 3.448656 6.626131 3.914734 2.174236 5.331274 6.283278 3.438110 1.095533 2.180150 6.828648 6.994234 7.936111 8.071262 4.734009 5.589139 4.907910 6.422089 5.012096 2.494983 4.346512 0.000000 8.436127 8.361154 5.851986 6.192878 8.173545 6.244111 5.463251 3.942847 7.706394 3.442843 3.442752 6.000209 6.503167 2.180745 2.182124 1.095651 7.146416 6.756499 7.939772 7.601729 6.121128 5.937809 5.945081 6.744387 4.346623 4.343458 2.513448 2.513987 0.000000 6.081335 6.861304 2.545540 4.019664 3.436282 5.053293 6.201841 6.028075 5.957913 6.429697 5.965855 2.685157 2.171667 6.757692 6.315018 6.704753 1.093876 3.422031 2.192845 3.859292 4.753253 6.723643 6.996772 4.483889 6.804837 5.994875 7.340089 6.597961 7.250710 0.000000 4.389913 6.114007 4.081400 2.712224 3.419256 4.060237 4.515526 4.542104 4.870413 4.219276 5.473616 2.860941 2.203203 4.926699 6.035551 5.798491 3.440372 1.095614 3.860938 2.169046 4.730010 4.274886 5.600012 2.151626 3.861074 6.041960 5.131295 6.922253 6.552816 4.353872 0.000000 0.995086 2.412027 5.432686 3.650029 7.739163 3.297646 4.122882 5.537161 1.975890 6.262109 6.430043 4.772682 5.566895 7.625426 7.760898 8.290145 6.634202 5.719730 7.610374 6.865958 4.030420 3.877444 4.312824 3.334683 5.949867 6.262880 8.300764 8.521121 9.364414 6.880644 5.266263 0.000000 7.751374 9.004070 4.953707 5.847383 2.090976 7.141170 8.181670 7.933279 7.973397 7.969734 8.053343 4.690749 3.438636 8.131317 8.211943 8.251904 2.184930 3.862357 1.095410 3.304467 7.072131 8.476493 9.111784 5.950555 8.148884 8.283463 8.420746 8.554536 8.624429 2.546353 4.955014 8.507894 0.000000 6.534556 8.438290 5.831140 5.044826 2.089639 6.472847 7.010719 6.888941 7.197923 6.372129 7.681229 4.763474 3.439688 6.730563 7.981776 7.542367 3.860933 2.185757 3.305759 1.095833 7.025232 6.752256 8.099602 4.506412 5.998742 8.285210 6.652100 8.771386 8.051819 4.954294 2.505121 7.289891 4.173224 0.000000 C15H14N2O3 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 0 256.1720999999999 AuxInfo=1/0/N:16,14,15,10,11,17,18,19,20,7,8,13,6,12,9,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.2,18.1,20.1/rA:34OO1O1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s1s2s6;s8;s8;s3s4;s12;s10;s11;s14s15;s13;s13;s5s17;s5s18;s6;s7;s7;s4;s10;s11;s14;s15;s16;s17;s18;s1;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3735707 0.2486138 0.1778548 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= 11026 NPrTT= 57078 LenC2= 9773 LenP2D= 31569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.07D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -913.660794141827 -913.452117869592 0.208676272235 -913.847307622997 -0.395189753405 -913.879020439853 -0.031712816855 -914.012551566542 -0.133531126689 -914.022324623650 -0.009773057108 -914.022676415554 -0.000351791904 -914.022905355505 -0.000228939951 -914.022925912550 -0.000020557045 -914.022890177543 0.000035735006 -914.022889612652 0.000000564891 -914.022890634755 -0.000001022102 -914.022890770661 -0.000000135907 -914.022890839796 -0.000000069134 -914.022890846075 -0.000000006280 -914.022890846468 -0.000000000393 -914.022890846529 -0.000000000061 -914.022890846519 0.000000000010 -914.022890847 18 9.096431455986e+02 -5.025987714911e+03 1.755253288633e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789172. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 3.74D+02 8.19D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.26D+02 2.64D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 6.31D-01 9.33D-02. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 8.51D-04 4.03D-03. 81 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.34D-07 5.40D-05. 14 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 6.68D-12 2.86D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.63D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 506 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.212 -19.751 176.242 -12.743 -3.976 170.072 305.428 -56.606 298.125 -45.258 -11.832 399.317 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2770.400S Mon Jan 8 07:35:46 2018 -18.83518 -18.78904 -18.74675 -14.04394 -14.01131 -10.05900 -10.01829 -9.97595 -9.94998 -9.94848 -9.94698 -9.93617 -9.92686 -9.92632 -9.92291 -9.91134 -9.91083 -9.90952 -9.90916 -9.90825 -1.03946 -0.96147 -0.96001 -0.87585 -0.86696 -0.78417 -0.75981 -0.73174 -0.70569 -0.68745 -0.67813 -0.62537 -0.61003 -0.58574 -0.57412 -0.55285 -0.54791 -0.53469 -0.51084 -0.48227 -0.46506 -0.44931 -0.43821 -0.43379 -0.43062 -0.42792 -0.40981 -0.40425 -0.40054 -0.39630 -0.38520 -0.37801 -0.37369 -0.37241 -0.36067 -0.35432 -0.35082 -0.33792 -0.33105 -0.32155 -0.30670 -0.30293 -0.29728 -0.26950 -0.26332 -0.25369 -0.23380 -0.22908 -0.22203 -0.22014 -0.21184 -0.09715 -0.07573 -0.06287 -0.04186 -0.03997 -0.00951 0.01334 0.05414 0.07693 0.08382 0.08742 0.09531 0.09872 0.10571 0.11249 0.11614 0.12798 0.13524 0.13856 0.14137 0.14501 0.14766 0.15025 0.15586 0.16405 0.17886 0.18246 0.18973 0.19872 0.20525 0.21111 0.22616 0.23738 0.24117 0.25416 0.25684 0.26631 0.26752 0.27106 0.27625 0.28211 0.29207 0.30046 0.30543 0.31077 0.31176 0.32157 0.33041 0.33739 0.33991 0.34480 0.34885 0.35669 0.36518 0.36928 0.37222 0.38305 0.38828 0.39202 0.39586 0.40308 0.40953 0.41236 0.41920 0.42669 0.43017 0.43872 0.44221 0.44700 0.45582 0.47057 0.48933 0.49282 0.49689 0.51579 0.51903 0.53065 0.53788 0.55295 0.57632 0.57965 0.59028 0.60109 0.60855 0.61691 0.61952 0.63191 0.64416 0.65343 0.66458 0.67823 0.68345 0.71091 0.71279 0.73178 0.75835 0.76284 0.77661 0.78496 0.80956 0.82534 0.83541 0.85248 0.86312 0.89421 0.90087 0.91058 0.91483 0.92125 0.93421 0.94544 0.95620 0.97117 1.00047 1.01288 1.02809 1.03370 1.07196 1.10181 1.11978 1.12489 1.14732 1.16298 1.17389 1.20561 1.24500 1.26918 1.29053 1.32776 1.33844 1.39427 1.48349 1.48802 1.51348 1.60167 1.68132 1.71037 22.27630 22.31462 22.41833 22.49800 22.50343 22.53318 22.55135 22.59341 22.60519 22.63052 22.65304 22.66638 22.67687 22.70858 22.77291 31.49573 31.50539 41.43256 41.51500 41.55971 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.433452 -0.212176 -0.273575 -0.413429 -0.000229 -0.138831 -0.600895 0.535995 0.163138 -0.433911 -0.355308 0.209769 0.287984 -0.225675 -0.231097 -0.238616 -0.281557 -0.300711 -0.330136 -0.337088 0.305781 0.216992 0.249502 0.325650 0.226117 0.229510 0.225582 0.228316 0.229787 0.273131 0.218097 0.391807 0.246771 0.242760 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N C C C C C C C C C C C C C C C -0.041646 -0.212176 -0.273575 -0.087778 -0.000229 0.166951 -0.134400 0.535995 0.163138 -0.207794 -0.125799 0.209769 0.287984 -0.000094 -0.002781 -0.008829 -0.008426 -0.082614 -0.083365 -0.094328 0.00000 -4.30020517e-01 3.61032472e-01 -1.31275143e+00 1.80212078e+02 -1.97507523e+01 1.76242116e+02 -1.27432418e+01 -3.97585545e+00 1.70071692e+02 -15.8548 -10.5002 -5.0682 -0.0006 -0.0005 0.0006 2.2425 13.5107 21.0497 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.1371 13.0166 20.8602 34.2906 50.9237 60.4158 78.3161 92.0489 142.0631 159.8101 221.0330 234.5422 288.9671 307.1477 337.2776 365.6014 383.5552 400.2575 419.4737 473.2516 484.5056 534.2430 555.6994 561.6964 592.2097 614.7282 618.2284 655.6549 660.0970 692.2057 693.9897 700.5734 752.1544 753.8958 797.7311 832.9980 837.2242 847.1706 874.4405 889.0919 890.6359 924.3182 958.2553 965.7927 972.2709 989.5224 990.6211 995.2391 999.3483 1027.0631 1058.6540 1069.8991 1079.7197 1084.4680 1091.5248 1144.3662 1173.3100 1188.4188 1200.7573 1215.5588 1219.2063 1263.0236 1267.9894 1299.1314 1301.0402 1309.4037 1324.3289 1326.5718 1335.5119 1384.6291 1399.1613 1441.4304 1457.6935 1467.4121 1484.4804 1489.7416 1545.9279 1583.0187 1595.0795 1598.3755 1615.2861 1670.1452 2991.7873 3039.0876 3057.0669 3115.0612 3120.0760 3127.5166 3134.1475 3141.1131 3147.0801 3150.7429 3164.9313 3174.4382 3523.9732 3560.8401 3.8772 4.6861 4.8636 9.5306 7.3224 5.5892 5.6305 5.2175 6.6203 6.4806 5.3013 6.3365 4.9941 6.6241 2.3202 2.4794 3.9853 2.7790 6.7221 4.1701 3.5692 4.8674 1.7493 2.5847 1.6676 2.9136 3.8148 6.9942 6.8656 3.8900 4.2627 1.8195 2.6152 1.8985 5.4430 5.1061 1.6956 1.2584 1.8841 3.8551 1.2646 1.6666 3.3630 1.8219 1.3998 1.4451 5.7678 1.3327 3.0636 2.1782 2.6030 2.6689 2.1531 1.6036 1.7548 2.1473 1.0571 1.1284 1.4988 2.4441 1.2999 1.5729 1.6845 2.1067 4.4420 1.3746 1.5679 1.6300 1.2537 7.4464 1.8661 2.1283 1.7386 1.2210 2.3216 1.9344 7.3933 5.7037 6.0699 7.6410 6.1834 9.3167 1.0592 1.0880 1.0984 1.0874 1.0874 1.0874 1.0906 1.0898 1.0957 1.0974 1.1015 1.0965 1.0643 1.0772 0.0005 0.0005 0.0012 0.0066 0.0112 0.0120 0.0203 0.0260 0.0787 0.0975 0.1526 0.2054 0.2457 0.3682 0.1555 0.1953 0.3454 0.2623 0.6969 0.5503 0.4936 0.8185 0.3183 0.4805 0.3446 0.6487 0.8591 1.7715 1.7626 1.0982 1.2096 0.5261 0.8717 0.6357 2.0408 2.0875 0.7002 0.5321 0.8488 1.7955 0.5910 0.8389 1.8195 1.0013 0.7796 0.8337 3.3349 0.7778 1.8027 1.3538 1.7188 1.8000 1.4789 1.1111 1.2318 1.6568 0.8575 0.9389 1.2732 2.1278 1.1384 1.4784 1.5957 2.0949 4.4301 1.3886 1.6202 1.6901 1.3174 8.4113 2.1523 2.6054 2.1766 1.5490 3.0143 2.5294 10.4104 8.4214 9.0990 11.5016 9.5055 15.3115 5.5858 5.9204 6.0483 6.2170 6.2366 6.2668 6.3117 6.3350 6.3940 6.4187 6.5006 6.5100 7.7872 8.0472 0.3219 0.1767 0.0388 2.8481 1.6711 2.6206 1.0137 1.7678 0.1407 8.8248 9.1992 5.4778 2.1684 2.9590 0.6668 0.2051 5.0693 0.0690 3.2051 14.9838 1.9447 34.6875 42.3324 6.3533 217.6495 29.4561 20.8732 9.6672 1.5485 27.9951 42.8830 45.0619 26.7339 37.8947 5.8368 2.7765 32.6258 1.5079 6.8659 46.3847 4.7170 10.0439 1.7729 0.5032 0.1443 1.5073 0.2253 0.1398 0.4094 6.6520 2.8734 29.7733 203.2296 4.9362 17.4670 9.9632 0.1082 2.9366 11.2141 2.7025 3.2350 29.2909 31.1503 55.2696 17.3011 2.0900 13.7594 42.6477 0.5134 0.2022 11.8236 9.4427 72.3309 33.5956 23.1003 222.4391 50.7788 6.7876 0.1912 77.0419 5.1773 265.7440 24.0370 8.9638 12.8440 8.4252 6.2346 8.3937 9.9875 24.9987 34.0534 18.2276 20.2764 5.1117 37.0297 27.9490 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.02 0.02 -0.01 0.00 0.01 -0.02 -0.08 -0.04 0.00 0.02 -0.01 0.00 0.01 -0.04 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 0.01 0.01 -0.01 0.01 0.01 0.22 0.00 0.09 -0.21 0.02 -0.03 -0.01 -0.03 -0.03 -0.01 -0.01 -0.03 0.23 0.01 0.12 -0.19 0.03 0.00 0.02 0.02 0.08 -0.02 -0.09 -0.03 0.02 0.07 -0.04 -0.02 -0.07 -0.03 0.02 0.08 -0.04 0.00 -0.01 -0.01 0.03 -0.01 -0.02 0.00 0.01 -0.04 0.01 0.06 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