Gaussian 09 GINC-KIMIK2069 CBGUSER 000022650 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.17939999999987 0 1 AuxInfo=1/0/N:12,13,18,19,16,17,10,11,7,8,15,14,9,6,20,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:35OO1NN2N2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s4;s7s9;s8s9;s3;s3;s5;;s14;s14;s15s16;s15s17;s1s2s15;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22747.inp" -scrdir="/scratch/" chk=000022650.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000022650 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 19 20 35 20 6 12 13 5 9 14 7 8 10 21 11 22 10 11 23 24 25 26 27 28 29 30 16 17 18 19 20 18 31 19 32 33 34 1.3613 0.9809 1.2354 1.4101 1.4496 1.4495 1.2535 1.4054 1.3984 1.3949 1.3948 1.3949 1.0862 1.3949 1.0862 1.3912 1.3915 1.0868 1.0867 1.0958 1.096 1.0951 1.0951 1.0958 1.0959 1.3949 1.3948 1.3947 1.395 1.4544 1.3949 1.087 1.3947 1.0871 1.0869 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 6 6 12 5 4 3 3 7 6 6 10 6 6 11 4 4 10 7 7 9 8 8 9 3 3 3 25 25 26 3 3 3 28 28 29 5 5 16 18 18 19 14 14 18 14 14 19 15 15 16 15 15 17 1 1 2 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 35 12 13 13 9 14 7 8 8 10 21 21 11 22 22 10 11 11 9 23 23 9 24 24 25 26 27 26 27 27 28 29 30 29 30 30 16 17 17 19 20 20 18 31 31 19 32 32 16 33 33 17 34 34 2 15 15 111.84 120.4361 120.4357 119.1249 109.9887 110.0076 119.9836 120.0162 120.0001 120.0 121.8675 118.1283 120.0036 121.8823 118.1101 119.7375 119.7576 120.5049 119.7484 119.5489 120.7025 119.7429 119.5556 120.7012 111.123 111.4907 110.7615 106.6468 107.496 109.1524 110.7516 111.1612 111.4721 107.4714 109.1357 106.6788 120.024 119.9807 119.9953 120.0011 119.9918 120.0071 120.0016 120.5263 119.4721 120.0068 120.5045 119.4887 119.9993 121.1378 118.8629 119.9959 122.4242 117.5799 122.0992 112.4834 125.4174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 12 12 13 13 6 6 6 13 13 13 6 6 6 12 12 12 9 5 5 4 4 3 3 8 8 3 3 7 7 6 6 21 21 6 6 22 22 4 4 11 11 4 4 10 10 5 5 17 17 5 5 16 16 19 19 20 20 18 18 20 20 18 18 19 19 14 14 31 31 14 14 32 32 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 5 9 9 14 14 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 19 19 19 19 2 15 7 8 7 8 25 26 27 25 26 27 28 29 30 28 29 30 14 10 11 16 17 10 21 10 21 11 22 11 22 9 23 9 23 9 24 9 24 7 23 7 23 8 24 8 24 18 31 18 31 19 32 19 32 16 33 16 33 17 34 17 34 1 2 1 2 15 33 15 33 15 34 15 34 -0.0212 -179.9663 -150.6492 29.261 30.0079 -150.0818 161.0432 42.2167 -79.5418 -19.6054 -138.4319 99.8096 -79.4588 161.1386 42.2587 101.1898 -18.2128 -137.0927 179.9979 89.9985 -89.9347 89.9974 -90.0611 179.9139 0.6734 0.0037 -179.2369 -179.9088 0.8336 0.0014 -179.2562 -0.0054 -179.8701 179.2633 -0.6014 -0.0048 -179.8245 179.2805 -0.5392 -179.9307 -0.0676 0.002 179.8652 179.9358 -0.2466 0.0031 179.8207 179.9463 -0.0055 0.0048 -179.947 -179.9418 0.0074 -0.0003 179.9489 0.0085 -179.988 179.8955 -0.101 -0.004 179.9848 -179.891 0.0978 179.945 0.0022 -0.168 179.8892 -0.009 179.9876 179.9434 -0.06 -0.0001 -179.9894 -179.9498 0.0608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 8910 LenP2D= 28706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.01D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00560 0.01003 0.01074 0.01280 0.01367 0.01716 0.01922 0.01988 0.02063 0.02122 0.02151 0.02154 0.02157 0.02157 0.02158 0.02159 0.02163 0.02165 0.02189 0.02194 0.02203 0.02219 0.02255 0.02303 0.02459 0.05684 0.07288 0.07303 0.07390 0.07562 0.07982 0.14476 0.15249 0.15338 0.15766 0.15979 0.15993 0.16000 0.16000 0.16004 0.16007 0.16036 0.16063 0.16111 0.16360 0.16662 0.21385 0.21851 0.21998 0.22590 0.22674 0.23086 0.23704 0.24254 0.24625 0.24922 0.24975 0.25052 0.27870 0.28334 0.31284 0.33685 0.34136 0.34157 0.34202 0.34286 0.34401 0.34624 0.35132 0.35159 0.35183 0.35195 0.35209 0.35268 0.35323 0.35814 0.37779 0.38240 0.39357 0.40406 0.42302 0.42518 0.42642 0.43797 0.45607 0.46102 0.46490 0.46511 0.46570 0.46831 0.47390 0.48476 0.49084 0.50137 0.51295 0.52350 0.83980 0.88058 RFO step: Lambda=-9.02984341D-08. 1 2 3 0.00234202 0.00000271 0.00000000 0.00000201 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.66238 1.87927 2.37563 2.63009 2.78082 2.77989 2.49239 2.67006 2.70066 2.71305 2.72157 2.64513 2.06523 2.63809 2.06647 2.69052 2.70082 2.06978 2.06828 2.08011 2.09371 2.09356 2.09400 2.08004 2.09378 2.69815 2.68838 2.69175 2.68430 2.80000 2.64824 2.06666 2.65579 2.06862 2.06966 2.06581 1.88914 2.10124 2.09669 2.08521 2.00794 1.98877 2.11518 2.11101 2.05699 2.10375 2.10208 2.07736 2.11391 2.09442 2.07486 2.02483 2.19091 2.06744 2.11781 2.10761 2.05777 2.10647 2.11159 2.06512 1.90882 1.94886 1.94886 1.88411 1.88357 1.88736 1.94820 1.91036 1.94737 1.88497 1.88659 1.88419 2.18429 2.01143 2.08746 2.09041 2.06354 2.12923 2.09039 2.06966 2.12314 2.10340 2.06053 2.11925 2.10363 2.06484 2.11472 2.09107 2.08129 2.11083 2.11258 1.96851 2.20210 0.00035 -3.14144 -3.13412 0.00673 -0.00176 3.13910 3.13577 1.05158 -1.06390 0.00335 -2.08084 2.08686 -1.05823 3.13910 1.05475 2.07422 -0.01163 -2.09599 3.14123 3.13916 -0.00206 -0.00332 3.13871 3.14077 -0.00001 -0.00011 -3.14089 -3.14026 0.00085 0.00061 -3.14145 -0.00068 -3.14159 3.14011 -0.00080 -0.00033 3.14068 -3.14146 -0.00045 -3.14030 0.00063 0.00096 -3.14130 3.14077 -0.00025 -0.00045 -3.14147 -3.14109 0.00026 0.00004 3.14139 3.14100 -0.00068 -0.00018 3.14133 -0.00013 -3.14148 3.14108 -0.00027 0.00000 3.14158 -3.14120 0.00038 -3.14032 0.00106 0.00088 -3.14092 0.00011 3.14145 -3.14123 0.00011 0.00016 -3.14143 -3.14135 0.00026 -0.00007 -0.00001 0.00004 -0.00007 -0.00001 0.00003 0.00006 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00006 -0.00002 0.00008 0.00004 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00001 -0.00001 -0.00004 -0.00003 0.00001 0.00005 0.00001 0.00007 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00004 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00013 0.00001 -0.00014 0.00011 -0.00008 -0.00011 0.00008 0.00004 -0.00001 -0.00004 0.00004 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0.00010 -0.00012 -0.00001 0.00005 -0.00013 -0.00006 0.00006 0.00007 -0.00001 0.00006 0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00004 0.00008 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00008 0.00003 -0.00002 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00002 0.00003 0.00008 -0.00032 -0.00001 0.00034 0.00007 -0.00004 0.00021 -0.00023 0.00001 -0.00004 0.00001 0.00003 0.00003 -0.00011 0.00007 0.00005 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00009 -0.00017 -0.00001 0.00001 0.00018 -0.00008 -0.00013 -0.00001 0.00001 0.00007 -0.00006 0.00013 0.00014 -0.00018 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00004 -0.00004 0.00007 -0.00001 -0.00007 0.00009 0.00003 0.00000 -0.00003 0.00010 -0.00011 0.00000 -0.00005 0.00006 -0.00155 -0.00148 -0.00014 -0.00008 0.00151 0.00155 0.00179 0.00012 0.00016 0.00039 0.00132 0.00132 0.00116 0.00270 0.00271 0.00255 0.00012 0.00030 0.00046 0.00155 0.00120 -0.00009 0.00008 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0.00012 -0.00005 -0.00003 0.00016 0.00019 -0.00026 0.00007 0.00006 -0.00006 0.00000 -0.00004 -0.00011 0.00016 -0.00004 -0.00007 0.00012 -0.00002 -0.00010 0.00012 -0.00002 -0.00001 0.00003 0.00012 -0.00008 -0.00004 -0.00016 0.00005 -0.00244 -0.00247 -0.00058 -0.00061 0.00300 0.00291 0.00305 0.00115 0.00107 0.00120 0.00221 0.00239 0.00210 0.00405 0.00423 0.00394 0.00079 0.00038 0.00059 0.00307 0.00256 -0.00015 -0.00010 -0.00012 -0.00007 0.00003 -0.00014 0.00000 -0.00017 0.00022 0.00004 0.00017 -0.00001 0.00002 0.00000 0.00019 0.00017 -0.00001 0.00016 -0.00019 -0.00002 -0.00013 -0.00011 0.00007 0.00010 -0.00057 -0.00054 -0.00004 -0.00001 0.00046 0.00045 -0.00002 -0.00003 0.00004 -0.00001 0.00014 0.00008 -0.00009 -0.00002 -0.00019 -0.00012 -0.00015 0.00007 -0.00005 0.00017 0.00002 0.00008 0.00000 0.00005 0.00008 0.00001 0.00010 0.00003 2.66217 1.87927 2.37567 2.62992 2.78073 2.77997 2.49250 2.67006 2.70079 2.71308 2.72152 2.64511 2.06524 2.63808 2.06650 2.69057 2.70082 2.06978 2.06828 2.08010 2.09370 2.09363 2.09399 2.08002 2.09382 2.69816 2.68837 2.69176 2.68427 2.80005 2.64820 2.06666 2.65579 2.06861 2.06967 2.06584 1.88925 2.10105 2.09670 2.08541 2.00812 1.98865 2.11528 2.11087 2.05704 2.10370 2.10205 2.07743 2.11389 2.09437 2.07493 2.02487 2.19089 2.06742 2.11783 2.10759 2.05776 2.10649 2.11163 2.06507 1.90894 1.94885 1.94882 1.88412 1.88357 1.88728 1.94798 1.91038 1.94749 1.88493 1.88656 1.88435 2.18448 2.01118 2.08753 2.09047 2.06349 2.12923 2.09035 2.06954 2.12329 2.10336 2.06046 2.11937 2.10361 2.06474 2.11484 2.09105 2.08128 2.11085 2.11269 1.96843 2.20206 0.00019 -3.14139 -3.13656 0.00426 -0.00234 3.13848 3.13877 1.05449 -1.06085 0.00450 -2.07977 2.08807 -1.05602 3.14149 1.05685 2.07827 -0.00741 -2.09204 -3.14116 3.13955 -0.00148 -0.00025 3.14128 3.14062 -0.00011 -0.00023 -3.14095 -3.14023 0.00072 0.00061 3.14156 -0.00046 -3.14155 3.14028 -0.00081 -0.00031 3.14067 -3.14127 -0.00028 -3.14030 0.00079 0.00076 -3.14132 3.14064 -0.00036 -0.00037 -3.14138 3.14153 -0.00028 0.00001 3.14138 3.14146 -0.00024 -0.00019 3.14130 -0.00009 -3.14149 3.14122 -0.00019 -0.00010 3.14156 -3.14139 0.00026 -3.14047 0.00113 0.00083 -3.14076 0.00013 3.14153 -3.14123 0.00017 0.00024 -3.14142 -3.14125 0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000016 0.009417 0.002342 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.403304e-07 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 1 1 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 19 20 35 20 6 12 13 5 9 14 7 8 10 21 11 22 10 11 23 24 25 26 27 28 29 30 16 17 18 19 20 18 31 19 32 33 34 1.4089 0.9945 1.2571 1.3918 1.4715 1.4711 1.3189 1.4129 1.4291 1.4357 1.4402 1.3997 1.0929 1.396 1.0935 1.4238 1.4292 1.0953 1.0945 1.1007 1.1079 1.1079 1.1081 1.1007 1.108 1.4278 1.4226 1.4244 1.4205 1.4817 1.4014 1.0936 1.4054 1.0947 1.0952 1.0932 -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 = 0.0001|-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 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 20 6 6 12 5 4 3 3 7 6 6 10 6 6 11 4 4 10 7 7 9 8 8 9 3 3 3 25 25 26 3 3 3 28 28 29 5 5 16 18 18 19 14 14 18 14 14 19 15 15 16 15 15 17 1 1 2 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 35 12 13 13 9 14 7 8 8 10 21 21 11 22 22 10 11 11 9 23 23 9 24 24 25 26 27 26 27 27 28 29 30 29 30 30 16 17 17 19 20 20 18 31 31 19 32 32 16 33 33 17 34 34 2 15 15 108.2398 120.3922 120.1318 119.474 115.0466 113.9481 121.1908 120.9522 117.8569 120.536 120.44 119.024 121.1178 120.0015 118.8807 116.0143 125.5299 118.4558 121.3415 120.757 117.9015 120.692 120.9851 118.3229 109.3673 111.6616 111.6613 107.9516 107.9207 108.1375 111.6237 109.4555 111.576 108.0009 108.0934 107.9559 125.1505 115.2466 119.6029 119.7719 118.2324 121.9958 119.7706 118.5826 121.6468 120.5161 118.0598 121.4241 120.5289 118.3066 121.1645 119.8097 119.2489 120.9414 121.0416 112.7873 126.171 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 35 35 12 12 13 13 6 6 6 13 13 13 6 6 6 12 12 12 9 5 5 4 4 3 3 8 8 3 3 7 7 6 6 21 21 6 6 22 22 4 4 11 11 4 4 10 10 5 5 17 17 5 5 16 16 19 19 20 20 18 18 20 20 18 18 19 19 14 14 31 31 14 14 32 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 20 20 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 5 9 9 14 14 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 19 19 19 2 15 7 8 7 8 25 26 27 25 26 27 28 29 30 28 29 30 14 10 11 16 17 10 21 10 21 11 22 11 22 9 23 9 23 9 24 9 24 7 23 7 23 8 24 8 24 18 31 18 31 19 32 19 32 16 33 16 33 17 34 17 34 1 2 1 2 15 33 15 33 15 34 15 0.0202 -179.9911 -179.5718 0.3859 -0.1007 179.8571 179.6664 60.2511 -60.9569 0.1917 -119.2236 119.5684 -60.632 179.8573 60.4328 118.8441 -0.6666 -120.0911 -180.0207 179.8608 -0.1182 -0.1903 179.8351 179.9526 -0.0005 -0.0064 -179.9595 -179.9239 0.0489 0.0352 180.008 -0.0388 -179.9996 179.915 -0.0458 -0.0191 179.9474 -179.9923 -0.0257 -179.9258 0.0361 0.0548 -179.9833 179.9529 -0.0145 -0.0256 -179.9931 180.0289 0.0146 0.0025 179.9882 179.966 -0.0391 -0.0101 179.9848 -0.0074 -179.9934 179.9707 -0.0152 -0.0002 179.9992 -179.9775 0.0219 -179.9273 0.0607 0.0504 -179.9617 0.0062 179.9918 -179.9791 0.0065 0.0089 -179.9905 -179.9858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:12,13,18,19,16,17,10,11,7,8,15,14,9,6,20,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:35OO1NN2N2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s4;s7s9;s8s9;s3;s3;s5;;s14;s14;s15s16;s15s17;s1s2s15;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273046 0.000000 12.310873 12.481285 0.000000 6.814121 6.961830 5.598194 0.000000 6.290096 6.437672 6.139541 1.253471 0.000000 10.916792 11.083835 1.410072 4.188124 4.763823 0.000000 10.446434 10.346924 2.428976 3.693669 4.266384 1.394887 0.000000 10.151270 10.579288 2.429266 3.693951 4.266339 1.394760 2.415907 0.000000 8.181343 8.337880 4.192764 1.405431 2.179638 2.782694 2.409825 2.409950 0.000000 9.107668 8.962967 3.704785 2.418782 3.036017 2.416053 1.394931 2.789735 1.391233 0.000000 8.767537 9.230248 3.704967 2.419233 3.035930 2.415975 2.789742 1.394917 1.391469 2.415998 0.000000 12.936213 13.296510 1.449586 6.454281 6.869775 2.482038 3.705180 2.909403 5.082886 4.858104 4.282177 0.000000 13.258221 13.243244 1.449513 6.455038 7.079516 2.481969 2.912109 3.703278 5.083343 4.284370 4.856951 2.499552 0.000000 4.927947 5.061117 7.517066 2.173994 1.398422 6.128833 5.578481 5.578558 3.440444 4.270061 4.270149 8.249647 8.425489 0.000000 2.341498 2.392483 10.282214 4.765452 4.188111 8.883297 8.281294 8.281211 6.136885 6.921775 6.921674 11.016343 11.149670 2.789689 0.000000 4.756223 4.267129 8.295482 3.036871 2.419379 6.921309 6.129432 6.588392 4.277261 4.768358 5.345498 9.166238 9.039296 1.394898 2.415844 0.000000 4.067655 4.803631 8.295051 3.036765 2.418762 6.920772 6.587877 6.128947 4.276842 5.345004 4.767874 8.873937 9.323817 1.394794 2.415925 2.415887 0.000000 3.636013 2.874569 9.665610 4.267817 3.694047 8.281294 7.503357 7.882637 5.586357 6.129946 6.588777 10.520060 10.410197 2.416017 1.394730 1.394856 2.789657 0.000000 2.673067 3.623619 9.665149 4.267683 3.693558 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2.567953 7.205046 7.195910 6.063807 4.756791 6.117286 4.749323 8.843154 9.677015 2.165006 3.448012 3.443464 1.094666 3.920665 2.185767 4.719315 8.198824 6.373632 6.449841 3.926295 9.943822 8.555002 8.566421 9.800811 10.574170 9.803987 4.329803 0.000000 4.052495 2.567473 10.488093 4.885814 4.706161 9.108599 8.272704 8.653612 6.283824 6.873285 7.331419 11.443415 11.146215 3.450234 2.169784 2.179891 3.921283 1.095217 3.441730 2.666584 8.837038 9.471375 6.359142 7.210964 12.457184 11.405168 11.415161 10.966600 12.229960 10.963347 2.541975 5.015674 0.000000 2.414086 4.012909 10.886796 5.723480 4.587477 9.558219 9.349210 8.514853 6.892510 8.120556 7.155609 11.337539 11.994058 3.451755 2.174910 3.934781 2.179451 3.447130 1.093182 2.756376 10.268754 8.893088 8.196950 6.422705 12.437626 11.061468 11.073053 12.044193 12.943116 12.046593 5.028172 2.538184 4.334551 0.000000 0.994469 2.372096 13.789630 8.240408 7.383494 12.413307 11.945535 11.541179 9.587014 10.597889 10.147891 14.412152 14.745431 5.998145 3.255939 5.687118 5.176176 4.445272 3.771386 1.962382 12.726042 12.052820 10.385836 9.565495 15.502061 14.190182 14.201447 14.691244 15.762560 14.691709 6.620037 5.842746 4.585103 3.379680 0.000000 1.6940167 0.0908930 0.0863602 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= 212 212 212 212 212 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 8779 LenP2D= 28202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.92D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 212 212 212 212 212 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -893.713445045451 -893.749570954505 -0.036125909054 -893.369451506376 0.380119448128 -893.963448854567 -0.593997348190 -893.889466120335 0.073982734232 -894.037639952757 -0.148173832423 -894.054680340193 -0.017040387435 -894.055685058708 -0.001004718515 -894.055937709603 -0.000252650895 -894.056035130874 -0.000097421271 -894.056042807328 -0.000007676455 -894.056049239023 -0.000006431695 -894.055969057411 0.000080181612 -894.055968269395 0.000000788015 -894.055969616922 -0.000001347526 -894.055969627183 -0.000000010261 -894.055969676637 -0.000000049454 -894.055969682024 -0.000000005387 -894.055969682211 -0.000000000187 -894.055969682227 -0.000000000016 -894.055969682249 -0.000000000022 -894.055969682 21 8.911750096463e+02 -4.799650728286e+03 1.656936837964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.74431223e+00 6.19032147e-01 9.68352132e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 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 1 -0.003379284 0.031397017 -0.003168917 -0.020425055 -0.027952258 -0.000050303 -0.004850634 0.000129049 -0.000505327 0.014065277 -0.003258382 -0.036749845 -0.014698122 0.003108399 0.035717767 0.039207456 0.000472999 0.005038095 -0.009437742 -0.017672600 -0.003412834 -0.010663807 0.017394277 -0.000010831 0.018703998 -0.000412668 -0.007286495 0.003527711 -0.011803945 -0.001470261 0.002900093 0.011331699 -0.000928110 0.001268899 0.002920922 -0.002575147 0.000766797 -0.003145130 0.002941950 -0.024960838 0.000840937 0.006779734 -0.004609708 0.005258947 -0.001071758 -0.002117480 -0.013502459 0.002952634 -0.000883645 0.012695541 0.000787129 0.005125170 -0.013601100 0.002417537 0.010903986 0.015262826 0.000502717 0.006978740 -0.005216036 0.001560064 0.004866919 -0.002940011 0.001314834 0.004946589 0.003174654 0.000471189 -0.004360458 -0.004242731 0.000020023 -0.004408271 0.004139527 -0.001282359 0.004402100 -0.003439341 0.000640868 -0.004969209 0.003444207 0.003844248 0.003134126 0.012165816 -0.003444633 0.002538106 -0.011949337 0.003966491 0.004284644 0.003603754 0.000487456 -0.003685546 -0.003668371 -0.005132335 0.004329170 -0.003628161 0.000853159 0.004411877 0.003684676 0.000202292 -0.006138248 -0.002404511 -0.001001456 -0.006899469 0.000532993 -0.001365376 -0.009874144 -0.002721199 -0.001042202 0.039207456 0.010258908 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -894.113006959562 -894.113191600548 -0.000184640986 -894.113192130396 -0.000000529848 -894.113192348114 -0.000000217718 -894.113333688364 -0.000141340250 -894.113331258920 0.000002429445 -894.113334231052 -0.000002972132 -894.113334208603 0.000000022449 -894.113334245762 -0.000000037159 -894.113334249960 -0.000000004199 -894.113334250535 -0.000000000575 -894.113334250596 -0.000000000060 -894.113334250597 -0.000000000001 -894.113334251 13 8.897999368408e+02 -4.740853537168e+03 1.628644782502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 -18.800631 -18.754906 -14.049230 -14.029620 -14.022373 -10.027690 -9.965244 -9.948520 -9.948344 -9.936366 -9.928355 -9.923031 -9.914078 -9.913580 -9.911775 -9.911691 -9.911398 -9.911043 -9.907218 -9.904325 -1.004661 -0.927737 -0.923527 -0.890265 -0.792420 -0.776084 -0.730461 -0.695934 -0.688158 -0.679849 -0.673384 -0.649126 -0.603575 -0.571551 -0.558713 -0.552242 -0.524970 -0.509366 -0.490355 -0.471438 -0.460694 -0.448908 -0.434896 -0.411597 -0.408680 -0.403005 -0.396992 -0.389358 -0.388122 -0.385964 -0.383961 -0.376534 -0.375380 -0.371297 -0.362399 -0.357977 -0.344806 -0.337318 -0.326348 -0.314445 -0.312059 -0.301634 -0.293679 -0.269551 -0.263770 -0.236270 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13236 0.85938 0.95251 0.89308 1.02566 1.14752 1.27103 0.25070 0.38891 0.52256 1.13254 0.85916 0.97522 0.85743 1.24428 1.10422 1.02521 0.39154 0.28584 0.38177 1.15910 0.83119 0.81055 0.70668 0.94775 0.93757 1.20290 0.07752 0.04622 0.42771 1.15994 0.82999 0.90143 0.84243 0.95203 1.09737 0.79487 0.08474 0.16083 0.28046 1.15993 0.83000 0.89839 0.85612 0.93383 1.08274 0.82913 0.08624 0.16820 0.28877 1.17444 0.81408 0.76967 0.32514 0.83230 0.94739 0.77928 -0.08714 -0.15949 0.18925 1.17431 0.81414 0.74602 0.52855 0.92552 0.90611 0.80745 0.05174 0.09250 0.28349 1.17432 0.81408 0.74689 0.54070 0.92141 0.91363 0.79793 0.01526 0.10796 0.28060 1.17435 0.81406 0.76647 0.34778 0.84919 0.92565 0.82116 0.00815 -0.08056 0.22496 1.17442 0.81398 0.75608 0.56834 0.92874 0.94005 0.73100 0.06767 0.15315 0.22699 1.17439 0.81401 0.75398 0.56298 0.93262 0.94176 0.73291 0.04163 0.13882 0.21547 1.17425 0.81439 0.73383 0.70817 0.91759 0.81553 0.95440 0.20490 0.10830 0.21384 1.17425 0.81439 0.73382 0.70811 0.89047 0.84190 0.95520 0.18515 0.12676 0.21438 1.17445 0.81400 0.77552 0.35379 0.85537 0.93588 0.77098 0.00461 -0.07949 0.21529 1.17434 0.81399 0.75564 0.44276 0.88094 0.93005 0.80339 -0.07232 -0.22267 0.23633 1.17436 0.81407 0.75323 0.54245 0.93229 0.93427 0.75064 0.03309 0.13142 0.22703 1.17439 0.81403 0.75469 0.55186 0.92518 0.93606 0.74866 0.04520 0.15629 0.23763 1.17441 0.81399 0.75409 0.57315 0.92783 0.94237 0.73328 0.05619 0.13675 0.22413 1.17440 0.81402 0.75459 0.56312 0.93563 0.93489 0.73600 0.05782 0.11806 0.22483 1.17465 0.81387 0.80678 0.23796 0.91378 0.79854 0.72668 0.13969 0.09959 0.18107 0.51750 0.24032 0.51742 0.24261 0.51217 0.23946 0.50950 0.21622 0.51299 0.26555 0.51020 0.24776 0.51025 0.24769 0.51007 0.24821 0.51302 0.26554 0.51011 0.24789 0.50938 0.21400 0.51196 0.23768 0.51047 0.22170 0.51192 0.21468 0.47332 0.14562 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N 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 H -0.443716 -0.257215 -0.147190 -0.104082 -0.133362 0.415072 -0.329829 -0.312768 0.148789 -0.360418 -0.308567 -0.645204 -0.644420 0.179585 0.257559 -0.292864 -0.343998 -0.336194 -0.313359 0.107409 0.242179 0.239962 0.248363 0.274284 0.221465 0.242041 0.242053 0.241723 0.221433 0.241996 0.276620 0.250358 0.267833 0.273402 0.381060 0.00000 3.49909789e+00 5.81948765e-01 1.09789565e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.8938 1.4792 0.2791 9.0203 -70.8152 -109.0852 -121.8308 -11.3217 -0.0283 0.9373 29.7619 -8.5082 -21.2538 -11.3217 -0.0283 0.9373 330.9869 0.5363 -4.5972 32.0098 96.0372 14.0161 -19.1047 -0.5795 -0.3955 5.6723 -10779.7574 -858.2261 -149.4518 -643.8884 -100.7209 77.9514 -24.0372 -99.8656 -34.3757 -2479.1472 -2468.9246 -188.7167 -11.3820 -35.3895 42.9710 0 -894.1133343 6.201E-9 2.308E-5 22.1272565,-6.3256031,-15.8016534,-8.4173992,-0.0210619,0.6968725 C01 [X(C15H15N3O2)] 3.4990979 0.5819488 0.1097896 @ 0.000040132 -0.000058082 -0.000004666 -0.000007507 -0.000039612 -0.000002195 -0.000016282 0.000028874 0.000100837 0.000027659 -0.000015240 -0.000012938 -0.000014617 0.000090001 0.000024938 0.000049463 0.000002402 -0.000004509 -0.000007610 0.000000891 -0.000016845 0.000002202 -0.000006210 -0.000003635 -0.000003814 -0.000004084 -0.000004762 0.000019463 -0.000014327 0.000004081 -0.000019626 0.000000505 0.000016949 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AuxInfo=1/0/N:12,13,18,19,16,17,10,11,7,8,15,14,9,6,20,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:35OO1NN2N2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s4;s7s9;s8s9;s3;s3;s5;;s14;s14;s15s16;s15s17;s1s2s15;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000022650 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17939999999987 0 1 AuxInfo=1/0/N:12,13,18,19,16,17,10,11,7,8,15,14,9,6,20,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:35OO1NN2N2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s4;s7s9;s8s9;s3;s3;s5;;s14;s14;s15s16;s15s17;s1s2s15;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21583.inp" -scrdir="/scratch/" chk=000022650-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000022650 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000033 0.020950 0.006296 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.313579e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1328.2955055265 230 540 230 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:12,13,18,19,16,17,10,11,7,8,15,14,9,6,20,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:35OO1NN2N2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s4;s7s9;s8s9;s3;s3;s5;;s14;s14;s15s16;s15s17;s1s2s15;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322046 0.000000 12.833290 12.755372 0.000000 7.325069 7.084647 5.670737 0.000000 6.424289 6.558067 6.409015 1.318913 0.000000 11.461926 11.363894 1.391781 4.279260 5.040862 0.000000 11.034312 10.662485 2.463311 3.709307 4.764284 1.435684 0.000000 10.565820 10.723847 2.464356 3.781881 4.195566 1.440190 2.463256 0.000000 8.651920 8.495417 4.261581 1.412937 2.305169 2.869808 2.461611 2.455258 0.000000 9.702224 9.267941 3.737011 2.405850 3.586169 2.462220 1.399742 2.820628 1.423759 0.000000 9.174468 9.343949 3.739769 2.527068 2.802040 2.470038 2.833468 1.396016 1.429211 2.451300 0.000000 13.433641 13.582710 1.471547 6.559407 7.071755 2.484917 3.811891 2.877199 5.161462 4.946843 4.273105 0.000000 13.814079 13.529971 1.471056 6.514085 7.431807 2.481249 2.874103 3.811738 5.162378 4.273837 4.951182 2.541588 0.000000 5.057151 5.137664 7.797517 2.304807 1.429129 6.417022 5.999909 5.623093 3.595025 4.710140 4.230728 8.498082 8.757391 0.000000 2.407776 2.444281 10.614756 5.004382 4.259245 9.228329 8.700052 8.454787 6.375296 7.344789 7.060573 11.330887 11.518162 2.833922 0.000000 4.861490 4.307933 8.453064 2.786770 2.535857 7.062673 6.372161 6.508297 4.199691 4.986974 5.166441 9.331232 9.231127 1.427799 2.453737 0.000000 4.186989 4.886855 8.739169 3.580779 2.408442 7.396583 7.171803 6.407246 4.713609 5.960719 5.027533 9.262048 9.820825 1.422627 2.444927 2.463588 0.000000 3.717341 2.907403 9.853755 4.185153 3.790693 8.463026 7.761347 7.876989 5.597849 6.370359 6.516794 10.715638 10.625500 2.447347 1.424412 1.401388 2.826459 0.000000 2.781613 3.712763 10.105771 4.757843 3.715659 8.749351 8.435429 7.800190 5.999511 7.163680 6.414253 10.661272 11.146586 2.455488 1.420474 2.841730 1.405385 2.460907 0.000000 1.408869 1.257131 12.085698 6.452690 5.740924 10.697347 10.128697 9.936476 7.837241 8.758116 8.542249 12.812499 12.964115 4.314999 1.481697 3.789798 3.816433 2.494226 2.538417 0.000000 11.841819 11.304405 2.721519 4.559421 5.710495 2.201226 1.092871 3.463600 3.442050 2.153609 3.926198 4.187751 2.526936 6.863716 9.470192 7.074661 8.102627 8.433380 9.317195 10.862214 0.000000 11.064411 11.415561 2.714029 4.670404 4.859738 2.201116 3.460652 1.093528 3.438449 3.914085 2.149256 2.520670 4.179795 6.278379 9.074799 7.299272 6.877428 8.629874 8.282809 10.550192 4.380893 0.000000 9.541695 8.852545 4.633236 2.573766 3.884802 3.460515 2.174163 3.915603 2.164763 1.095282 3.434910 5.932607 4.922586 4.745998 7.140756 4.699287 6.108322 6.014738 7.174420 8.481122 2.490145 5.008939 0.000000 8.576763 8.997952 4.633613 2.775842 2.506816 3.467668 3.927731 2.172547 2.173669 3.436223 1.094488 4.918609 5.934523 3.873921 6.621295 5.035232 4.389789 6.290980 5.795157 8.088917 5.020323 2.487709 4.326013 0.000000 14.525407 14.636500 2.109839 7.584189 8.148553 3.386471 4.573116 3.961348 6.175784 5.821106 5.356459 1.100747 2.571815 9.571757 12.405642 10.366429 10.357798 11.757546 11.755537 13.886685 4.732141 3.608750 6.741643 6.019334 0.000000 13.207000 13.462459 2.143972 6.551357 6.942995 2.820483 4.177093 2.866559 5.201830 5.168479 4.187808 1.107941 3.281843 8.361706 11.171186 9.271516 9.036246 10.633265 10.434798 12.647375 4.675513 2.320607 6.188782 4.697821 1.786322 0.000000 13.218236 13.473325 2.143910 6.561180 6.953069 2.825141 4.184218 2.870833 5.210584 5.177142 4.194586 1.107866 3.283888 8.372251 11.182194 9.281537 9.047448 10.643634 10.446137 12.658438 4.682414 2.320426 6.198072 4.704041 1.785912 1.794187 0.000000 13.778389 13.388324 2.143192 6.488325 7.481420 2.817845 2.865781 4.178839 5.206943 4.193594 5.177065 3.279260 1.108095 8.751841 11.454713 9.126739 9.872765 10.503303 11.162387 12.877800 2.326934 4.669862 4.707035 6.195250 3.338626 3.751327 4.162313 0.000000 14.821405 14.595928 2.110497 7.551887 8.412895 3.384913 3.958643 4.574834 6.176928 5.356998 5.825146 2.573273 1.100711 9.765835 12.549539 10.291552 10.780395 11.689271 12.126825 14.004332 3.614500 4.725676 6.023266 6.742880 2.127183 3.346209 3.343077 1.786978 0.000000 13.779076 13.386751 2.142515 6.486682 7.481426 2.815725 2.861139 4.178406 5.205001 4.189780 5.176395 3.286283 1.107981 8.751659 11.454415 9.124497 9.874428 10.501289 11.163767 12.877317 2.320278 4.670622 4.702453 6.195451 3.348718 4.164809 3.763127 1.793905 1.786373 0.000000 5.848349 4.992664 7.968108 2.488054 2.781605 6.597928 5.730734 6.257689 3.826376 4.331332 5.011997 8.977643 8.604328 2.174565 3.455440 1.093628 3.445366 2.183613 3.935035 4.676570 6.316823 7.157975 3.860444 5.116143 9.967205 8.993979 9.003135 8.442596 9.688128 8.438506 0.000000 4.850835 5.859833 8.485898 3.877040 2.567954 7.205046 7.195910 6.063807 4.756791 6.117286 4.749322 8.843153 9.677015 2.165006 3.448013 3.443464 1.094666 3.920664 2.185767 4.719314 8.198825 6.373631 6.449841 3.926295 9.943822 8.555002 8.566420 9.800811 10.574169 9.803987 4.329803 0.000000 4.052495 2.567473 10.488093 4.885814 4.706161 9.108599 8.272704 8.653612 6.283824 6.873286 7.331418 11.443415 11.146215 3.450234 2.169783 2.179890 3.921283 1.095217 3.441730 2.666583 8.837039 9.471375 6.359142 7.210964 12.457184 11.405168 11.415161 10.966600 12.229960 10.963347 2.541975 5.015673 0.000000 2.414086 4.012909 10.886795 5.723479 4.587477 9.558219 9.349209 8.514854 6.892510 8.120557 7.155608 11.337538 11.994057 3.451755 2.174911 3.934781 2.179451 3.447130 1.093182 2.756376 10.268755 8.893088 8.196949 6.422706 12.437626 11.061467 11.073052 12.044193 12.943115 12.046593 5.028172 2.538184 4.334550 0.000000 0.994468 2.372096 13.789630 8.240408 7.383493 12.413306 11.945534 11.541179 9.587014 10.597889 10.147890 14.412151 14.745430 5.998145 3.255939 5.687118 5.176176 4.445272 3.771386 1.962382 12.726042 12.052820 10.385835 9.565495 15.502061 14.190181 14.201447 14.691243 15.762559 14.691709 6.620036 5.842745 4.585103 3.379680 0.000000 C15H15N3O2 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 0 254.17939999999987 AuxInfo=1/0/N:12,13,18,19,16,17,10,11,7,8,15,14,9,6,20,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:35OO1NN2N2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s4;s7s9;s8s9;s3;s3;s5;;s14;s14;s15s16;s15s17;s1s2s15;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6940167 0.0908930 0.0863602 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= 11325 NPrTT= 58435 LenC2= 8779 LenP2D= 28202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.92D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 212 212 212 212 212 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -893.801412419663 -893.901321570808 -0.099909151145 -893.968656780750 -0.067335209942 -891.274427752754 2.694229027997 -893.725251342024 -2.450823589270 -894.074251917470 -0.349000575447 -894.100119173860 -0.025867256390 -894.111705514496 -0.011586340636 -894.112871098153 -0.001165583657 -894.113161763836 -0.000290665683 -894.113165013473 -0.000003249637 -894.113177393483 -0.000012380010 -894.113326818160 -0.000149424678 -894.113327047702 -0.000000229541 -894.113326813179 0.000000234523 -894.113327174459 -0.000000361280 -894.113327196150 -0.000000021691 -894.113327197055 -0.000000000905 -894.113327197442 -0.000000000387 -894.113327197414 0.000000000028 -894.113327197442 -0.000000000028 -894.113327197 21 8.898000069182e+02 -4.740853877218e+03 1.628645037576e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036531. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 4.23D+03 6.21D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.16D+03 1.01D+01. 105 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 4.26D+00 2.08D-01. 105 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 3.65D-03 5.91D-03. 85 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 6.47D-07 7.87D-05. 18 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 5.19D-11 6.38D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 4.17D-15 5.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 525 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 621.637 -2.893 180.502 -0.020 -0.007 83.054 1369.283 -21.502 399.759 -0.294 0.021 126.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2122S 2017-04-30T11:54:34.000+02:00 -18.80063 -18.75491 -14.04922 -14.02962 -14.02237 -10.02769 -9.96525 -9.94853 -9.94834 -9.93636 -9.92835 -9.92303 -9.91407 -9.91358 -9.91177 -9.91169 -9.91139 -9.91104 -9.90721 -9.90432 -1.00466 -0.92774 -0.92353 -0.89026 -0.79242 -0.77608 -0.73046 -0.69593 -0.68816 -0.67985 -0.67338 -0.64912 -0.60357 -0.57155 -0.55871 -0.55224 -0.52497 -0.50936 -0.49035 -0.47144 -0.46069 -0.44891 -0.43489 -0.41160 -0.40868 -0.40300 -0.39699 -0.38936 -0.38812 -0.38596 -0.38396 -0.37653 -0.37538 -0.37130 -0.36240 -0.35798 -0.34480 -0.33731 -0.32635 -0.31444 -0.31206 -0.30163 -0.29368 -0.26955 -0.26377 -0.23627 -0.23076 -0.22545 -0.22494 -0.17822 -0.17105 -0.11318 -0.06271 -0.04250 -0.03782 -0.00582 0.02828 0.04760 0.05182 0.06677 0.07881 0.08866 0.10582 0.10665 0.11885 0.11919 0.12314 0.12473 0.14180 0.14849 0.15123 0.15463 0.15843 0.16441 0.16711 0.16788 0.18045 0.18632 0.19346 0.19884 0.20141 0.21170 0.21785 0.22290 0.23159 0.25097 0.26210 0.26479 0.27858 0.28924 0.29009 0.30126 0.30271 0.30557 0.30893 0.31111 0.32306 0.33105 0.33231 0.33731 0.33836 0.34640 0.35403 0.35622 0.36001 0.36508 0.36943 0.37890 0.38284 0.38801 0.39099 0.39679 0.40176 0.40728 0.40948 0.41444 0.41588 0.42404 0.42911 0.43528 0.43634 0.44463 0.45578 0.46576 0.47849 0.48309 0.49382 0.50577 0.51779 0.53219 0.56496 0.57489 0.59981 0.60914 0.61547 0.61758 0.62561 0.63354 0.63970 0.65235 0.65602 0.65772 0.66748 0.67255 0.69252 0.69300 0.72699 0.73880 0.75584 0.79939 0.81186 0.82372 0.83692 0.84503 0.85965 0.89364 0.92166 0.93208 0.94906 0.95755 0.95971 0.97250 0.98117 0.99743 1.01421 1.03809 1.03872 1.04998 1.06244 1.06895 1.08348 1.08806 1.10287 1.10995 1.11627 1.13753 1.18053 1.21188 1.27110 1.28813 1.29975 1.34094 1.35781 1.45945 1.47672 1.48211 1.54047 1.58480 1.58795 1.73043 22.25931 22.27931 22.48090 22.50753 22.55135 22.56463 22.56841 22.57574 22.58333 22.62326 22.64998 22.72186 22.72334 22.77126 22.77578 31.49325 31.53589 31.60397 41.46869 41.55300 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N 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 H -0.443713 -0.257212 -0.147197 -0.104097 -0.133366 0.415038 -0.329816 -0.312781 0.148838 -0.360366 -0.308632 -0.645352 -0.644266 0.179618 0.257519 -0.292871 -0.343964 -0.336213 -0.313307 0.107406 0.242196 0.239952 0.248355 0.274276 0.221494 0.242087 0.242083 0.241708 0.221399 0.241965 0.276600 0.250352 0.267837 0.273370 0.381061 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 N N N C C C C C C C C C C C C C C C -0.062652 -0.257212 -0.147197 -0.104097 -0.133366 0.415038 -0.087620 -0.072829 0.148838 -0.112012 -0.034356 0.060312 0.060807 0.179618 0.257519 -0.016271 -0.093612 -0.068376 -0.039937 0.107406 0.00000 3.49094711e+00 6.39158106e-01 6.36108613e-03 6.21637452e+02 -2.89270509e+00 1.80501871e+02 -1.96363496e-02 -6.73056802e-03 8.30538189e+01 -7.4063 -0.0008 -0.0002 0.0007 6.9770 7.0876 19.6332 29.3969 47.8288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6192 29.3585 47.7968 64.0804 72.3584 76.3144 127.2459 139.1082 144.2197 177.5309 180.0498 200.4475 221.2327 259.9327 297.7141 313.0303 348.8027 387.9160 411.4794 432.1656 435.0753 453.8921 484.6578 498.5989 529.1670 539.0906 540.5005 588.9235 603.2450 623.9784 634.5851 687.7782 699.5611 743.2246 743.5873 770.8449 806.8390 822.5923 834.5067 857.4891 882.7630 898.9916 939.5814 965.3212 985.2315 987.7496 993.0372 994.5258 1008.0992 1011.9495 1055.9739 1103.2190 1106.2986 1112.3316 1122.7684 1137.2247 1155.5114 1162.0097 1168.8516 1200.6453 1254.3985 1260.1562 1293.9290 1307.7135 1317.6519 1327.8100 1366.3517 1378.2432 1386.8155 1426.1641 1431.8177 1457.4339 1461.1866 1466.0416 1478.9442 1481.4085 1493.2472 1501.3849 1521.9669 1549.0311 1563.2860 1609.7181 1626.3398 1636.8028 2953.4128 2960.0181 3023.6396 3026.9130 3104.3926 3114.3172 3147.9803 3149.4574 3151.5750 3154.1369 3171.3002 3174.2180 3177.0442 3181.9506 3533.0940 4.8437 4.7498 5.9287 5.1326 2.4290 5.9087 2.8218 6.3993 1.7884 3.6197 6.3023 1.1994 4.3081 3.0988 4.3168 5.7034 5.9655 4.6669 2.9970 4.0166 3.3670 5.0450 4.9459 2.7339 4.6698 4.9754 2.2933 1.2623 4.7745 7.1556 7.2187 3.6004 4.8951 3.8820 5.7252 4.5367 1.2595 6.7219 1.7632 1.2596 1.6816 7.4395 3.0649 1.3545 1.3344 2.8472 1.3639 4.2028 1.3483 2.7477 1.5151 1.2366 1.3477 1.3306 1.4282 1.7878 1.7917 1.4656 1.5015 1.6471 2.9719 2.6337 1.4033 1.6645 2.8504 4.3240 3.0831 4.6067 5.7385 4.5932 1.1872 1.2627 2.9062 1.0400 1.0455 2.5687 1.1557 1.3650 1.9738 6.1722 7.7233 6.2854 6.3696 8.3089 1.0366 1.0388 1.0999 1.1026 1.0970 1.0950 1.0884 1.0889 1.0867 1.0890 1.0956 1.0953 1.0952 1.0963 1.0641 0.0011 0.0024 0.0080 0.0124 0.0075 0.0203 0.0269 0.0730 0.0219 0.0672 0.1204 0.0284 0.1242 0.1234 0.2254 0.3293 0.4276 0.4138 0.2990 0.4420 0.3755 0.6124 0.6845 0.4004 0.7704 0.8519 0.3947 0.2580 1.0237 1.6415 1.7127 1.0035 1.4114 1.2634 1.8651 1.5883 0.4831 2.6798 0.7235 0.5457 0.7721 3.5424 1.5942 0.7436 0.7631 1.6367 0.7924 2.4492 0.8073 1.6578 0.9954 0.8868 0.9719 0.9700 1.0608 1.3622 1.4095 1.1660 1.2087 1.3990 2.7552 2.4642 1.3842 1.6771 2.9158 4.4917 3.3912 5.1557 6.5026 5.5043 1.4341 1.5803 3.6559 1.3170 1.3473 3.3214 1.5183 1.8129 2.6938 8.7259 11.1206 9.5959 9.9262 13.1155 5.3272 5.3627 5.9245 5.9522 6.2288 6.2573 6.3550 6.3636 6.3591 6.3834 6.4921 6.5023 6.5129 6.5398 7.8260 0.2343 1.1804 0.8382 0.2824 0.1618 1.1338 2.6029 0.3095 1.3665 0.2370 0.9137 0.0943 2.7343 4.4040 1.5907 8.8101 18.6288 0.6202 0.0003 30.2829 0.1641 2.0062 8.7305 7.6562 2.4617 4.8434 66.1312 60.2235 37.3001 2.6803 2.8342 84.4570 20.7242 7.0520 0.0979 2.8474 1.9855 4.5522 69.4867 4.6634 65.8510 2.1410 47.5533 1.8011 1.3121 2.4921 0.0546 230.0227 0.1124 336.6092 26.0436 0.0086 5.5841 1.0636 25.0395 443.4317 17.6057 74.2616 131.7817 10.7273 22.3715 0.9640 1.3470 215.7335 579.6958 382.8275 179.7161 34.4604 0.5934 16.3507 8.0992 25.5620 0.9529 0.0119 24.5911 6.5902 0.7207 19.5893 202.5063 67.8039 6.4242 454.9168 632.0385 276.8153 84.6400 206.6551 8.0176 64.0703 3.6778 47.4256 3.7382 1.3476 4.3037 3.0402 16.9923 3.4799 25.1374 3.5868 69.3161 8 8 7 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 1 0.00 0.00 -0.01 0.00 0.00 0.24 0.00 0.00 0.09 0.00 0.00 -0.14 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.08 0.00 0.00 -0.11 0.00 0.00 -0.18 0.00 0.00 0.01 0.00 0.00 0.27 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.18 0.00 0.00 0.11 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