Gaussian 09 GINC-KIMIK2133 CBGUSER 000028443 EM64L-G09RevD.01 3-May-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 188.1411999999999 0 1 AuxInfo=1/0/N:15,7,5,14,12,11,10,9,4,13,6,8,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONNC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s2s4;s6;s3s7;s8;s1s10;s12s13;s1;s5;s5;s7;s7;s9;s2;s10;s11;s11;s12;s14;s3;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7281.inp" -scrdir="/scratch/" chk=000028443.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000028443 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 13 14 15 15 15 13 15 8 9 21 11 27 28 5 6 9 7 16 17 8 10 11 18 19 12 20 13 22 23 24 14 25 14 26 29 30 31 1.363 1.4259 1.3767 1.369 1.0106 1.4582 1.0191 1.0193 1.4767 1.423 1.3758 1.5425 1.0977 1.0972 1.3965 1.4091 1.5278 1.0982 1.0982 1.3994 1.0812 1.3996 1.0831 1.0954 1.0951 1.3978 1.0848 1.3934 1.0875 1.095 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 8 8 9 11 11 27 5 5 6 4 4 4 7 7 16 4 4 8 5 5 5 11 11 18 2 2 6 2 2 4 6 6 13 3 3 3 7 7 23 8 8 14 1 1 10 12 12 13 1 1 1 29 29 30 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 9 21 21 27 28 28 6 9 9 7 16 17 16 17 17 8 10 10 11 18 19 18 19 19 6 12 12 4 20 20 13 22 22 7 23 24 23 24 24 14 25 25 10 14 14 13 26 26 29 30 31 30 31 31 117.001 110.1806 124.865 124.9544 109.3548 109.6863 106.2794 126.5483 125.7304 107.7213 112.7762 109.6158 109.929 109.0151 109.3352 105.9358 107.0628 134.1682 118.769 112.1602 109.2636 109.3146 109.7642 109.6129 106.5658 107.1109 130.2273 122.6619 107.9244 120.4636 131.612 119.1976 116.9518 123.8506 110.3277 109.4257 109.0513 110.1718 110.0505 107.7643 117.5489 121.4648 120.9864 119.5266 119.6889 120.7844 121.0382 119.0447 119.9171 107.137 111.6166 111.6177 106.8709 106.8784 112.3447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 9 9 21 21 8 8 21 21 27 27 27 28 28 28 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 4 16 16 16 17 17 17 4 4 10 10 4 4 8 8 5 5 5 18 18 18 19 19 19 2 2 6 6 6 6 22 22 8 8 25 25 1 1 10 10 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 15 15 15 8 8 8 8 9 9 9 9 11 11 11 11 11 11 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 10 14 29 30 31 6 12 6 12 4 20 4 20 7 23 24 7 23 24 7 16 17 7 16 17 8 10 8 10 2 20 2 20 11 18 19 11 18 19 11 18 19 2 12 2 12 13 22 13 22 3 23 24 3 23 24 3 23 24 14 25 14 25 1 14 1 14 13 26 13 26 12 26 12 26 0.0655 179.9979 179.9824 63.3118 -63.3372 0.0218 -179.9878 -179.9821 0.0083 -0.0056 -179.9748 179.9984 0.0292 176.8666 55.4952 -62.1536 60.6838 -60.6876 -178.3363 -89.9578 148.3885 32.3319 90.0035 -31.6501 -147.7068 179.993 -0.0314 0.0259 -179.9984 -179.9801 -0.0156 -0.0127 179.9518 178.1467 -59.9078 56.3574 -59.8604 62.0852 178.3503 55.5239 177.4694 -66.2654 -0.0289 179.9798 179.991 -0.0003 -179.9796 0.1203 -0.0061 -179.9063 179.1246 -59.9484 58.7428 57.4651 178.3921 -62.9167 -59.2568 61.6702 -179.6386 -179.9846 0.0147 0.0045 -179.9962 179.94 0.0083 -0.1672 179.9011 -0.0023 -179.9828 179.9984 0.018 -179.9357 0.0446 -0.0041 179.9762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6846 LenP2D= 22825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.64D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00243 0.00387 0.00871 0.01348 0.01403 0.01768 0.01955 0.02012 0.02032 0.02052 0.02089 0.02102 0.02108 0.02132 0.02138 0.02151 0.02181 0.02304 0.03414 0.03502 0.04067 0.04431 0.04797 0.05474 0.05605 0.08298 0.09130 0.09599 0.10100 0.10668 0.12180 0.12747 0.12990 0.15528 0.15754 0.15997 0.15999 0.16000 0.16002 0.16008 0.16038 0.16105 0.16281 0.21707 0.21897 0.22081 0.22415 0.23037 0.23363 0.24068 0.24675 0.24849 0.24939 0.28347 0.29469 0.30396 0.33378 0.33882 0.33890 0.33949 0.34000 0.34167 0.34199 0.34235 0.34316 0.34760 0.35105 0.35391 0.35789 0.35855 0.36010 0.38884 0.40120 0.41235 0.42436 0.43814 0.44470 0.44765 0.45371 0.45794 0.45894 0.46299 0.47135 0.50220 0.52651 0.56592 RFO step: Lambda=-5.62249459D-07. 1 2 3 0.00232102 0.00000345 0.00000000 0.00000609 0.00000551 0.00000551 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 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 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 2.66868 2.75851 2.64802 2.65126 1.92165 2.78979 1.93540 1.93694 2.85264 2.74801 2.63973 2.93710 2.09372 2.09829 2.71630 2.69123 2.91363 2.08905 2.09692 2.67136 2.05773 2.66330 2.06764 2.11694 2.09367 2.65346 2.07041 2.70138 2.06755 2.07951 2.09516 2.09503 2.04346 1.90182 2.19037 2.19092 2.00469 1.98721 1.95624 2.21072 2.21553 1.85671 1.97880 1.91707 1.91509 1.89707 1.89742 1.85410 1.87763 2.31959 2.08593 1.96431 1.91927 1.90658 1.89999 1.91196 1.85873 1.87110 2.28324 2.12883 1.91751 2.11278 2.25290 2.06303 2.09665 2.12349 1.93198 1.98958 1.88451 1.89330 1.90232 1.85931 2.05720 2.12653 2.09946 2.17272 1.98854 2.12193 2.10945 2.11508 2.05865 1.83914 1.94570 1.94510 1.91264 1.91315 1.90696 -0.01010 3.13127 -3.13573 1.07393 -1.06190 0.00173 -3.13500 3.13064 -0.00608 -0.00319 3.13941 -3.13210 0.01050 -2.98198 1.16116 -0.90100 1.01223 -1.12781 3.09322 -1.31234 2.84478 0.81273 1.80349 -0.32258 -2.35463 3.11796 -0.03322 -0.00217 3.12984 -3.11677 0.02371 0.00328 -3.13943 3.07642 -1.08531 0.94867 -1.06957 1.05189 3.08587 0.94151 3.06296 -1.18624 0.00028 3.13753 -3.13324 0.00401 -3.13233 0.00362 -0.00124 3.13471 3.12153 -0.96651 1.05132 0.98915 -3.09890 -1.08106 -1.03696 1.15818 -3.10716 3.13410 -0.00639 -0.00201 3.14069 3.13798 -0.00338 0.00213 -3.13923 -0.00265 -3.14129 3.13785 -0.00078 -3.13591 0.00282 0.00547 -3.13899 0.00030 0.00022 -0.00007 -0.00009 -0.00001 0.00012 0.00005 0.00004 -0.00003 -0.00008 -0.00010 -0.00006 -0.00002 -0.00002 -0.00012 -0.00005 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00010 -0.00005 -0.00006 -0.00001 -0.00007 -0.00001 0.00001 -0.00003 -0.00005 -0.00002 -0.00002 -0.00011 0.00000 0.00001 0.00000 -0.00006 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00003 -0.00002 0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00005 -0.00004 0.00009 -0.00005 -0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00005 -0.00005 -0.00006 0.00004 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00016 0.00003 -0.00005 -0.00003 0.00051 0.00018 0.00020 0.00002 0.00000 -0.00012 -0.00012 -0.00001 0.00001 -0.00001 -0.00014 -0.00011 0.00001 0.00002 -0.00006 0.00003 -0.00001 -0.00001 -0.00010 -0.00003 -0.00002 0.00002 0.00008 -0.00002 -0.00006 0.00008 0.00009 0.00018 0.00009 0.00000 -0.00009 -0.00126 -0.00120 -0.00085 0.00016 -0.00028 0.00014 0.00018 -0.00028 -0.00014 0.00018 0.00000 0.00006 -0.00007 0.00002 0.00005 -0.00012 0.00011 0.00009 -0.00019 0.00010 0.00001 -0.00005 0.00012 -0.00007 -0.00011 0.00016 -0.00005 0.00003 0.00025 -0.00028 -0.00033 -0.00004 -0.00030 0.00034 0.00016 0.00019 0.00008 0.00005 -0.00013 0.00005 -0.00001 -0.00004 -0.00006 0.00019 -0.00014 0.00022 0.00005 0.00005 0.00008 0.00011 -0.00048 0.00003 0.00010 0.00013 -0.00013 0.00041 0.00025 0.00036 0.00050 0.00060 -0.00036 0.00007 -0.00060 -0.00017 -0.00239 -0.00256 -0.00257 0.00144 0.00128 0.00127 -0.00018 -0.00033 -0.00016 0.00063 0.00048 0.00065 0.00052 0.00046 -0.00015 -0.00022 -0.00037 -0.00084 0.00031 -0.00016 0.00062 0.00038 0.00051 0.00052 0.00028 0.00040 0.00068 0.00044 0.00056 -0.00006 -0.00015 -0.00001 -0.00010 0.00004 0.00029 -0.00003 0.00022 -0.00089 -0.00092 -0.00043 -0.00082 -0.00085 -0.00036 -0.00078 -0.00081 -0.00032 0.00006 -0.00017 0.00018 -0.00005 0.00015 0.00007 -0.00010 -0.00019 -0.00013 -0.00021 0.00010 0.00002 -0.00007 0.00001 0.00001 0.00009 0.00048 0.00046 -0.00013 -0.00008 0.00002 0.00042 0.00017 0.00013 0.00001 -0.00014 -0.00004 -0.00013 -0.00004 -0.00001 -0.00011 -0.00002 0.00001 -0.00007 -0.00003 0.00002 -0.00008 -0.00016 -0.00008 -0.00009 -0.00002 -0.00012 -0.00002 0.00001 -0.00004 -0.00010 -0.00005 -0.00007 -0.00057 -0.00016 0.00006 0.00010 -0.00048 -0.00033 -0.00067 -0.00004 0.00015 -0.00011 0.00007 0.00003 -0.00003 -0.00004 0.00002 -0.00007 0.00003 -0.00007 0.00004 0.00015 0.00014 -0.00007 -0.00010 -0.00010 -0.00004 0.00010 -0.00016 0.00006 0.00014 -0.00007 -0.00008 -0.00018 0.00011 0.00006 0.00003 -0.00019 0.00031 0.00001 -0.00018 0.00002 -0.00004 -0.00006 0.00009 -0.00004 -0.00018 0.00023 -0.00011 0.00036 -0.00024 -0.00027 -0.00011 -0.00004 0.00015 0.00012 0.00015 -0.00012 -0.00014 -0.00001 0.00003 -0.00004 -0.00021 0.00002 0.00047 0.00069 -0.00011 0.00014 -0.00078 -0.00053 -0.00178 -0.00168 -0.00180 0.00003 0.00013 0.00001 0.00300 0.00298 0.00306 0.00286 0.00284 0.00292 -0.00061 -0.00034 -0.00050 -0.00022 0.00049 0.00021 0.00038 0.00010 -0.00039 -0.00031 -0.00032 -0.00033 -0.00025 -0.00026 -0.00042 -0.00034 -0.00035 0.00043 0.00023 0.00020 0.00001 -0.00017 -0.00037 0.00012 -0.00007 0.00060 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0.00037 0.00096 0.00129 -0.00047 0.00022 -0.00139 -0.00070 -0.00416 -0.00423 -0.00436 0.00146 0.00139 0.00127 0.00282 0.00264 0.00290 0.00349 0.00332 0.00357 -0.00009 0.00012 -0.00065 -0.00044 0.00013 -0.00063 0.00069 -0.00007 0.00023 0.00007 0.00019 0.00019 0.00003 0.00015 0.00026 0.00010 0.00021 0.00038 0.00008 0.00020 -0.00010 -0.00013 -0.00008 0.00010 0.00015 -0.00028 -0.00052 -0.00011 -0.00043 -0.00067 -0.00025 -0.00024 -0.00047 -0.00006 -0.00036 -0.00028 0.00001 0.00009 0.00003 -0.00003 -0.00003 -0.00009 0.00006 0.00003 -0.00001 -0.00004 -0.00011 -0.00007 -0.00005 -0.00002 2.66910 2.75881 2.64791 2.65113 1.92164 2.79071 1.93575 1.93728 2.85268 2.74786 2.63957 2.93685 2.09366 2.09829 2.71617 2.69107 2.91354 2.08899 2.09690 2.67131 2.05768 2.66313 2.06756 2.11674 2.09362 2.65332 2.07041 2.70147 2.06749 2.07935 2.09519 2.09505 2.04307 1.90176 2.19044 2.19093 2.00291 1.98565 1.95467 2.21084 2.21540 1.85673 1.97906 1.91682 1.91492 1.89721 1.89744 1.85408 1.87759 2.31954 2.08603 1.96435 1.91952 1.90660 1.89971 1.91197 1.85870 1.87115 2.28321 2.12882 1.91755 2.11287 2.25277 2.06288 2.09702 2.12327 1.93168 1.98936 1.88453 1.89366 1.90230 1.85951 2.05724 2.12652 2.09942 2.17272 1.98834 2.12212 2.10927 2.11564 2.05827 1.83909 1.94564 1.94511 1.91287 1.91338 1.90663 -0.01020 3.13123 -3.13561 1.07383 -1.06153 0.00177 -3.13463 3.13160 -0.00479 -0.00366 3.13962 -3.13349 0.00979 -2.98614 1.15693 -0.90535 1.01370 -1.12642 3.09448 -1.30952 2.84742 0.81563 1.80698 -0.31927 -2.35106 3.11787 -0.03310 -0.00282 3.12940 -3.11665 0.02308 0.00396 -3.13950 3.07665 -1.08524 0.94886 -1.06938 1.05192 3.08601 0.94176 3.06306 -1.18603 0.00066 3.13761 -3.13304 0.00391 -3.13246 0.00354 -0.00114 3.13486 3.12125 -0.96704 1.05122 0.98872 -3.09957 -1.08131 -1.03719 1.15771 -3.10722 3.13375 -0.00667 -0.00199 3.14077 3.13801 -0.00340 0.00210 -3.13932 -0.00259 -3.14126 3.13784 -0.00082 -3.13602 0.00274 0.00542 -3.13901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000043 0.008733 0.002322 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.595948e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 13 14 15 15 15 13 15 8 9 21 11 27 28 5 6 9 7 16 17 8 10 11 18 19 12 20 13 22 23 24 14 25 14 26 29 30 31 1.4122 1.4597 1.4013 1.403 1.0169 1.4763 1.0242 1.025 1.5096 1.4542 1.3969 1.5542 1.1079 1.1104 1.4374 1.4241 1.5418 1.1055 1.1096 1.4136 1.0889 1.4094 1.0942 1.1202 1.1079 1.4042 1.0956 1.4295 1.0941 1.1004 1.1087 1.1086 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 13 8 8 9 11 11 27 5 5 6 4 4 4 7 7 16 4 4 8 5 5 5 11 11 18 2 2 6 2 2 4 6 6 13 3 3 3 7 7 23 8 8 14 1 1 10 12 12 13 1 1 1 29 29 30 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 9 21 21 27 28 28 6 9 9 7 16 17 16 17 17 8 10 10 11 18 19 18 19 19 6 12 12 4 20 20 13 22 22 7 23 24 23 24 24 14 25 25 10 14 14 13 26 26 29 30 31 30 31 31 117.0816 108.9662 125.4991 125.5304 114.8601 113.859 112.0843 126.665 126.9406 106.3817 113.377 109.8397 109.7263 108.6943 108.714 106.2321 107.5802 132.9026 119.515 112.5467 109.9658 109.2392 108.8616 109.5474 106.4977 107.2063 130.8202 121.973 109.8653 121.0532 129.0815 118.2027 120.1294 121.6671 110.6943 113.9947 107.9746 108.4783 108.9948 106.5305 117.8687 121.8413 120.29 124.4878 113.9348 121.5774 120.8623 121.1854 117.9521 105.3751 111.4802 111.4461 109.5861 109.6154 109.261 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 13 13 13 9 9 21 21 8 8 21 21 27 27 27 28 28 28 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 4 16 16 16 17 17 17 4 4 10 10 4 4 8 8 5 5 5 18 18 18 19 19 19 2 2 6 6 6 6 22 22 8 8 25 25 1 1 10 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 15 15 15 8 8 8 8 9 9 9 9 11 11 11 11 11 11 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 10 14 29 30 31 6 12 6 12 4 20 4 20 7 23 24 7 23 24 7 16 17 7 16 17 8 10 8 10 2 20 2 20 11 18 19 11 18 19 11 18 19 2 12 2 12 13 22 13 22 3 23 24 3 23 24 3 23 24 14 25 14 25 1 14 1 14 13 26 13 26 12 26 12 -0.5789 179.4085 -179.664 61.5314 -60.8425 0.099 -179.6222 179.3726 -0.3485 -0.183 179.8747 -179.4563 0.6014 -170.8548 66.5297 -51.6234 57.9968 -64.6187 177.2282 -75.1914 162.9937 46.566 103.3322 -18.4827 -134.9103 178.6461 -1.9032 -0.1241 179.3267 -178.5781 1.3582 0.1877 -179.876 176.2658 -62.1838 54.3547 -61.2819 60.2686 176.8071 53.9444 175.4949 -67.9666 0.0161 179.7674 -179.5216 0.2297 -179.4693 0.2071 -0.071 179.6055 178.8506 -55.3772 60.2364 56.674 -177.5538 -61.9402 -59.4132 66.359 -178.0274 179.5709 -0.366 -0.1151 179.948 179.7931 -0.1934 0.1219 -179.8646 -0.1521 -179.9825 179.7858 -0.0446 -179.6744 0.1614 0.3135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 AuxInfo=1/0/N:15,7,5,14,12,11,10,9,4,13,6,8,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONNC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s2s4;s6;s3s7;s8;s1s10;s12s13;s1;s5;s5;s7;s7;s9;s2;s10;s11;s11;s12;s14;s3;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.482569 0.000000 7.852359 6.854596 0.000000 4.983301 2.219549 4.965528 0.000000 5.608416 3.650954 3.828972 1.476695 0.000000 3.667110 2.230883 5.797434 1.422967 2.590000 0.000000 6.114758 4.470740 2.451164 2.514672 1.542504 3.443934 0.000000 4.126959 1.376674 6.899638 2.267442 3.703083 1.396527 4.520871 0.000000 5.909524 1.369039 5.764238 1.375785 2.538943 2.260402 3.398368 2.251640 0.000000 2.386827 3.557543 6.037213 2.608536 3.288826 1.409076 3.961836 2.414523 3.655196 0.000000 7.083020 5.925193 1.458154 3.865944 2.547811 4.792282 1.527803 5.967159 4.767259 5.097053 0.000000 3.667854 2.518309 8.036030 3.611765 4.987957 2.453153 5.737949 1.399390 3.621606 2.830485 7.168597 0.000000 1.363048 4.121441 7.291727 3.812492 4.667196 2.422455 5.288648 2.763931 4.612581 1.399552 6.443594 2.429863 0.000000 2.383484 3.722926 8.184932 4.193945 5.355895 2.800300 6.035707 2.392005 4.597178 2.428304 7.348811 1.397841 1.393436 0.000000 1.425919 6.208234 7.253443 5.194919 5.440965 4.109665 5.824099 4.945185 6.343623 2.700678 6.520584 4.807670 2.378225 3.667224 0.000000 6.574247 3.993383 4.118305 2.115194 1.097737 3.411654 2.165118 4.335228 2.713975 4.246021 2.781601 5.682205 5.597863 6.191184 6.414759 0.000000 5.157783 4.293197 4.110316 2.118695 1.097157 2.767223 2.168811 4.056984 3.361984 3.028400 2.752460 5.191843 4.408934 5.308141 4.792534 1.752179 0.000000 6.798239 4.316089 2.684257 2.765180 2.168689 3.828669 1.098235 4.637683 3.212983 4.598108 2.162188 5.897879 5.851099 6.397416 6.667639 2.502669 3.071711 0.000000 5.403707 4.553245 2.695910 2.738977 2.169322 3.225933 1.098203 4.331812 3.745651 3.466794 2.160234 5.376721 4.683714 5.498671 5.101136 3.069938 2.535853 1.760659 0.000000 6.985991 2.131734 5.870785 2.244452 2.981824 3.326811 3.702776 3.266360 1.081236 4.705857 4.925583 4.588098 5.693608 5.643753 7.376500 2.789104 3.925645 3.279139 4.265682 0.000000 6.222241 1.010637 7.675509 3.192505 4.579453 3.205812 5.346972 2.123040 2.116850 4.474735 6.798803 2.868146 4.863710 4.222454 7.065541 4.806819 5.267057 5.058497 5.455665 2.498386 0.000000 2.689908 4.361497 5.428904 2.891970 3.054108 2.131180 3.601387 3.377853 4.160763 1.083067 4.480183 3.912497 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13220 0.85949 0.93783 0.88049 1.19374 0.98427 1.29904 0.35902 0.13894 0.45338 1.15906 0.83116 0.82832 0.69521 1.00281 1.00209 1.14798 0.11749 0.15699 0.42878 1.15942 0.83097 0.84739 0.78686 0.96814 1.10069 0.98998 0.18914 0.39189 0.25293 1.17421 0.81392 0.74618 0.33645 0.90713 0.90024 0.84690 -0.19975 -0.13023 0.18965 1.17419 0.81416 0.71997 0.66983 0.89552 0.92014 0.89049 0.13358 0.20518 0.14562 1.17423 0.81369 0.74999 0.45416 0.91362 0.92776 0.82344 -0.08902 -0.08295 0.18457 1.17429 0.81417 0.72939 0.59516 0.87788 0.90948 0.87890 0.07551 0.17947 0.13529 1.17422 0.81389 0.75844 0.27382 0.93568 0.84353 0.86221 -0.07614 0.01897 0.18115 1.17428 0.81411 0.75082 0.51622 0.83566 0.95660 0.83959 0.17376 0.15771 0.24561 1.17421 0.81395 0.73832 0.56461 0.90835 0.93178 0.83150 0.20039 0.16557 0.29982 1.17429 0.81427 0.73350 0.60360 0.88402 0.91668 0.84655 0.14998 0.21731 0.09164 1.17430 0.81413 0.74559 0.52147 0.90957 0.93122 0.80479 0.06591 0.12005 0.24813 1.17435 0.81395 0.77415 0.25947 0.92622 0.80438 0.84673 -0.01828 -0.08391 0.16999 1.17428 0.81412 0.74612 0.53492 0.93273 0.90542 0.81499 0.16341 0.02456 0.24353 1.17428 0.81430 0.74847 0.67598 0.89035 0.82432 0.95232 0.16560 0.14305 0.17388 0.51803 0.27220 0.51870 0.27619 0.51511 0.25291 0.51828 0.28125 0.51856 0.21126 0.49918 0.20066 0.52111 0.22413 0.52477 0.29079 0.52164 0.26143 0.52002 0.24889 0.51525 0.23720 0.51267 0.22855 0.51104 0.24090 0.51716 0.23521 0.51718 0.26349 0.51704 0.26173 0.9178 0.0482 -0.8927 1.2812 -96.6188 -64.8728 -94.4248 -10.3070 -6.9143 2.9238 -11.3133 20.4327 -9.1193 -10.3070 -6.9143 2.9238 -43.5332 35.5548 -0.9711 0.1748 -4.2289 -27.3204 -15.0015 0.2940 7.7423 -14.7429 -3757.1408 -1286.8391 -258.7125 -237.8591 -213.4754 -12.2021 24.2691 -2.0204 -8.6009 -735.1274 -705.8821 -316.3953 -5.5584 23.6373 3.5067 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 0 188.1411999999999 AuxInfo=1/0/N:15,7,5,14,12,11,10,9,4,13,6,8,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONNC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s2s4;s6;s3s7;s8;s1s10;s12s13;s1;s5;s5;s7;s7;s9;s2;s10;s11;s11;s12;s14;s3;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.588766 0.000000 7.619241 7.060265 0.000000 5.115209 2.291637 5.043007 0.000000 5.771123 3.756728 3.873583 1.509554 0.000000 3.762706 2.285024 5.749725 1.454186 2.648592 0.000000 6.018620 4.631690 2.483020 2.560529 1.554249 3.393070 0.000000 4.204566 1.401271 6.954837 2.333124 3.800536 1.437403 4.568400 0.000000 6.021084 1.402988 6.001205 1.396886 2.600888 2.282928 3.579416 2.282511 0.000000 2.496909 3.628472 5.811134 2.638645 3.329516 1.424136 3.786879 2.472097 3.690446 0.000000 7.015463 6.094852 1.476291 3.926491 2.575003 4.780163 1.541826 6.038976 4.944460 4.964495 0.000000 3.693737 2.559613 8.023111 3.684558 5.088819 2.493262 5.746386 1.413621 3.671428 2.887829 7.201006 0.000000 1.412203 4.177436 7.037593 3.848441 4.717814 2.431369 5.121311 2.798342 4.645726 1.409359 6.306662 2.464646 0.000000 2.382399 3.770142 8.043531 4.256958 5.443223 2.831206 5.958593 2.413643 4.642680 2.477858 7.298936 1.404150 1.429510 0.000000 1.459738 6.420743 7.034406 5.430757 5.707650 4.300415 5.794090 5.118652 6.565701 2.878123 6.506056 4.910309 2.449926 3.721638 0.000000 6.820048 4.091939 4.167084 2.154430 1.107948 3.515099 2.178789 4.459789 2.748031 4.359227 2.818825 5.825947 5.723363 6.340214 6.773026 0.000000 5.458313 4.381813 4.142533 2.154801 1.110367 2.890311 2.180831 4.186308 3.377279 3.188504 2.762133 5.341310 4.571653 5.480123 5.211491 1.774326 0.000000 6.646228 4.531607 2.697207 2.839066 2.193434 3.775642 1.105478 4.696440 3.478676 4.403384 2.168260 5.906499 5.652202 6.296550 6.576285 2.515767 3.098245 0.000000 5.159692 4.699663 2.731166 2.769517 2.187141 3.104948 1.109641 4.331268 3.921245 3.160217 2.180230 5.316932 4.387621 5.322051 4.900978 3.093597 2.560815 1.774848 0.000000 7.103809 2.174900 6.204391 2.248300 3.012417 3.352155 3.943206 3.309941 1.088905 4.740149 5.153067 4.656273 5.733283 5.703197 7.603574 2.749949 3.879256 3.660005 4.514189 0.000000 6.328909 1.016892 7.933902 3.267906 4.688280 3.268914 5.543032 2.156972 2.158852 4.558065 7.000855 2.925859 4.936409 4.284859 7.274673 4.898700 5.346269 5.327446 5.645942 2.557818 0.000000 2.793118 4.473346 5.151162 2.965679 3.132020 2.188525 3.407631 3.466695 4.243295 1.094150 4.322440 3.981968 2.191474 3.476239 2.580966 4.203299 2.746160 4.227300 2.723924 5.205103 5.453518 0.000000 6.700257 6.438632 2.186182 4.164318 2.769572 4.856143 2.174169 6.223634 5.341999 4.809432 1.120234 7.312524 6.133612 7.257783 6.025317 3.119562 2.487932 3.086396 2.544755 5.660526 7.397148 3.997166 0.000000 7.908127 6.329996 2.101525 4.233256 2.811924 5.324870 2.171797 6.494054 5.045239 5.716250 1.107920 7.759002 7.101387 8.005917 7.459475 2.601558 3.090172 2.503510 3.090348 5.027151 7.168310 5.155755 1.785687 0.000000 4.555788 2.910524 8.968530 4.529422 5.996541 3.492934 6.674688 2.198381 4.228053 3.983391 8.162806 1.095616 3.458171 2.173450 5.866369 6.639211 6.318551 6.725075 6.294714 5.085230 2.891896 5.077533 8.331996 8.667530 0.000000 2.536099 4.714381 8.993626 5.350603 6.525396 3.924314 6.994095 3.420794 5.687209 3.446860 8.309959 2.181672 2.169511 1.094100 3.993320 7.431440 6.521845 7.326971 6.295644 6.730294 5.096188 4.353259 8.237663 9.054392 2.523308 0.000000 8.484011 8.006977 1.024170 5.946795 4.675677 6.702932 3.406076 7.933053 6.891391 6.732213 2.121234 9.016738 7.965620 9.015827 7.795002 4.833217 4.845420 3.617262 3.718575 7.020115 8.874994 6.004028 2.595059 2.411445 9.970792 9.961321 0.000000 7.067192 7.141087 1.024986 5.189921 4.193054 5.647802 2.731082 6.858663 6.233552 5.510001 2.110487 7.790865 6.617466 7.669687 6.432388 4.711428 4.397546 3.013795 2.546697 6.585834 8.036897 4.820321 2.570877 2.991329 8.754353 8.552377 1.699670 0.000000 2.047825 7.433166 7.892763 6.528018 6.792471 5.368359 6.825833 6.095743 7.643439 3.953269 7.457218 5.728149 3.332906 4.429781 1.100431 7.854946 6.262567 7.606661 5.900938 8.689611 8.249802 3.674214 6.930860 8.436352 6.603169 4.458612 8.604227 7.224460 0.000000 2.131980 6.407688 6.152736 5.217105 5.339816 4.229121 5.148190 5.185247 6.416098 2.863274 5.793349 5.155567 2.775240 4.100116 1.108710 6.431649 4.940198 5.896118 4.166961 7.414177 7.303872 2.369316 5.387183 6.812389 6.153511 4.501963 6.909949 5.472380 1.805040 0.000000 2.131507 6.391300 6.921554 5.207544 5.344702 4.221619 5.624986 5.172421 6.400609 2.860785 6.221235 5.142275 2.769759 4.090438 1.108642 6.344220 4.672173 6.520937 4.877879 7.396751 7.283118 2.372521 5.602144 7.097667 6.138312 4.493027 7.627528 6.439990 1.805310 1.808108 0.000000 0.7109581 0.3720993 0.2569015 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6830 LenP2D= 22683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.53D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -650.422556953925 -650.499881542604 -0.077324588679 -650.672295173515 -0.172413630911 -650.684535887851 -0.012240714336 -650.708197426657 -0.023661538806 -650.709340790165 -0.001143363508 -650.709382271385 -0.000041481220 -650.709396681377 -0.000014409993 -650.709438761305 -0.000042079928 -650.709438932294 -0.000000170989 -650.709438999032 -0.000000066738 -650.709439106750 -0.000000107718 -650.709439117332 -0.000000010583 -650.709439117603 -0.000000000271 -650.709439117623 -0.000000000020 -650.709439117616 0.000000000007 -650.709439118 16 6.485569845443e+02 -3.429006164394e+03 1.173172228199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854215. IVT= 120532 IEndB= 120532 NGot= 4160749568 MDV= 4021959506 LenX= 4021959506 LenY= 4021925941 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.61077732e-01 1.89588760e-02 -3.51205484e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.034155001 -0.016664510 0.006661333 -0.016976103 0.029886653 0.009743096 0.010993902 -0.002977023 0.009676455 0.016476627 -0.008332900 -0.009021232 0.009590459 -0.005111922 -0.000749114 -0.001018579 -0.018038497 -0.001753796 0.001242994 0.000316312 -0.006701380 -0.019601009 0.014457866 0.007824161 0.010252931 0.007779804 -0.001759068 0.014299653 0.006400694 -0.002757738 -0.005426507 0.004358626 0.000679200 -0.001970439 -0.000821828 0.000324698 0.033883323 0.000098207 -0.009257540 -0.021751573 0.015719552 0.008306320 -0.004521117 -0.018728074 -0.001762693 0.005462426 0.002776971 -0.003434358 -0.001315058 -0.006649576 -0.004299369 0.003130260 0.002949962 0.002706084 -0.004459105 -0.003864201 0.004546754 0.005463241 0.001052004 -0.001709396 -0.002484844 0.005334865 0.001493586 0.000631378 -0.007332159 -0.001369067 -0.009355101 -0.005817735 -0.013942554 0.003521421 0.004996812 -0.004267590 -0.005257999 0.004560469 0.002108379 -0.004367416 -0.003533906 0.000664861 0.013480747 -0.002189788 0.000001612 -0.006588803 -0.001988499 0.010703084 -0.006217414 -0.002280007 0.001308639 0.009561923 0.001198015 0.001920373 0.007474785 0.002443811 -0.005883743 0.034155001 0.009726147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -650.726897173690 -650.726983368574 -0.000086194884 -650.726982161394 0.000001207180 -650.726983957545 -0.000001796151 -650.727036698297 -0.000052740753 -650.727036865197 -0.000000166900 -650.727036839454 0.000000025743 -650.727036958505 -0.000000119051 -650.727036964656 -0.000000006151 -650.727036964753 -0.000000000097 -650.727036964785 -0.000000000032 -650.727036964774 0.000000000011 -650.727036965 12 6.474500653356e+02 -3.399904662010e+03 1.159382937901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854215. IVT= 120532 IEndB= 120532 NGot= 4160749568 MDV= 4021959506 LenX= 4021959506 LenY= 4021925941 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= 16653 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 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 -18.778380 -14.034863 -13.964716 -9.948540 -9.941736 -9.926941 -9.922664 -9.912999 -9.902423 -9.896504 -9.893482 -9.893099 -9.892379 -9.891528 -9.882193 -0.953147 -0.887843 -0.789877 -0.756589 -0.723235 -0.680149 -0.669989 -0.648302 -0.622694 -0.597123 -0.550622 -0.530171 -0.524277 -0.496839 -0.480606 -0.452270 -0.434862 -0.432216 -0.408697 -0.402045 -0.401570 -0.395826 -0.382267 -0.369732 -0.360733 -0.355942 -0.348906 -0.342700 -0.324499 -0.312164 -0.307313 -0.302318 -0.288399 -0.279614 -0.267608 -0.246878 -0.233847 -0.175902 -0.168799 -0.163840 -0.036768 0.005270 0.032034 0.051024 0.058189 0.068796 0.087349 0.095827 0.112054 0.114604 0.117958 0.129520 0.135251 0.140082 0.147033 0.151903 0.158637 0.170837 0.173707 0.174779 0.184578 0.186268 0.196252 0.202377 0.214823 0.216522 0.223648 0.234609 0.240049 0.241222 0.252150 0.266338 0.269787 0.286566 0.292197 0.298555 0.300995 0.307795 0.314337 0.319298 0.336613 0.347040 0.360164 0.364684 0.369299 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2.675516 2.724665 2.907279 2.966268 3.062658 2.870198 2.918610 2.905658 2.693444 2.809868 2.632511 2.658185 2.683908 2.755425 2.651204 2.746896 2.753854 2.848324 2.720460 2.795880 2.740449 2.782292 2.962175 2.782243 3.000163 2.869893 3.015431 2.947029 3.518591 3.229688 5.373147 57.408586 57.409415 57.390990 57.406868 57.408240 57.407512 57.401703 57.392680 57.386425 57.398645 57.391340 57.383400 80.073500 80.072609 105.841214 6.474500653356D+02 PT1477.800S Wed May 3 22:47:00 2017 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 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.238397 -0.369891 -0.517406 0.415287 -0.568668 0.130500 -0.369541 0.214243 -0.464352 -0.628509 -0.431851 -0.335163 0.332945 -0.354085 -0.562554 0.209767 0.205102 0.231973 0.200463 0.270182 0.300163 0.254756 0.184439 0.216930 0.231086 0.247554 0.258778 0.248061 0.247634 0.219329 0.221225 0.00000 -9.92694 -9.92266 -9.91300 -9.90242 -9.89650 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13233 0.85936 0.94463 0.90348 1.16948 0.95920 1.30008 0.37492 0.16022 0.46810 1.15911 0.83118 0.82502 0.72175 0.98985 0.98867 1.14496 0.14577 0.15775 0.43846 1.15930 0.83122 0.83130 0.76422 0.94898 1.09840 1.02993 0.17459 0.40037 0.33433 1.17430 0.81399 0.74442 0.38496 0.88980 0.88944 0.83352 -0.18503 -0.13148 0.19122 1.17424 0.81419 0.71848 0.68738 0.88256 0.90840 0.88635 0.13577 0.19086 0.14946 1.17430 0.81378 0.74625 0.50486 0.89620 0.91192 0.81622 -0.10452 -0.09418 0.19213 1.17432 0.81419 0.72773 0.60757 0.87699 0.89523 0.87713 0.08617 0.17197 0.13638 1.17429 0.81397 0.75605 0.31787 0.92707 0.82189 0.85378 -0.07497 0.01116 0.18568 1.17435 0.81415 0.75095 0.52540 0.81694 0.94888 0.83155 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0.213196 -0.445172 -0.571283 -0.375287 -0.322767 0.307511 -0.348074 -0.537005 0.204043 0.198244 0.232843 0.199324 0.266610 0.301234 0.244914 0.172771 0.205601 0.227049 0.246091 0.271907 0.259597 0.241082 0.215014 0.217032 0.00000 5.06288968e-01 1.10610264e-01 -3.46525682e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2869 0.2811 -0.8808 1.5846 -91.5287 -64.7019 -95.5571 -8.9872 -5.9544 2.5484 -7.5995 19.2273 -11.6279 -8.9872 -5.9544 2.5484 -11.2108 34.2103 -0.8824 -7.2399 1.1406 -17.9799 -14.8730 -0.6942 7.8342 -14.2867 -3405.2658 -1402.7322 -265.0619 -185.9649 -125.0052 8.5773 38.6489 20.2343 25.4974 -750.8505 -693.4907 -349.0795 3.4914 31.1561 11.6671 0 -650.727037 5.355E-9 8.256E-5 -5.6500305,14.2950576,-8.6450271,-6.6817584,-4.4269551,1.8947053 C01 [X(C12H16N2O1)] 0.506289 0.1106103 -0.3465257 @ -0.000331541 -0.000092434 0.000099367 0.000023627 -0.000071047 -0.000038835 0.000061196 0.000124618 0.000197927 -0.000060149 0.000065466 0.000032852 0.000039206 -0.000044104 0.000076545 -0.000069770 0.000065523 0.000019128 -0.000038320 0.000043916 -0.000027491 0.000122007 -0.000036518 -0.000016452 -0.000075976 -0.000043405 -0.000037031 0.000010223 -0.000030455 -0.000009849 -0.000063332 0.000002481 -0.000189344 0.000021683 -0.000068059 -0.000022863 0.000299972 0.000303745 -0.000049492 -0.000083684 0.000131857 0.000039348 0.000131163 -0.000250555 -0.000075270 -0.000024290 -0.000009490 0.000004526 -0.000010180 0.000020571 0.000002189 0.000012925 -0.000032124 -0.000011055 0.000007744 0.000007565 -0.000006828 -0.000014474 -0.000018877 -0.000016109 0.000020813 -0.000009926 0.000034263 -0.000044888 0.000021439 0.000017511 0.000043260 0.000014531 0.000046026 -0.000021022 0.000009820 0.000008453 0.000014107 -0.000002028 -0.000002521 0.000038114 -0.000060199 -0.000015053 -0.000000217 -0.000084482 -0.000064560 -0.000026353 -0.000057657 -0.000020447 0.000016560 0.000055777 0.000007324 -0.000004294 0.000027504 -0.000011617 0.000005892 0.000016547 0.000029360 188.1411999999999 AuxInfo=1/0/N:15,7,5,14,12,11,10,9,4,13,6,8,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONNC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s2s4;s6;s3s7;s8;s1s10;s12s13;s1;s5;s5;s7;s7;s9;s2;s10;s11;s11;s12;s14;s3;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000028443 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:15,7,5,14,12,11,10,9,4,13,6,8,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONNC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s2s4;s6;s3s7;s8;s1s10;s12s13;s1;s5;s5;s7;s7;s9;s2;s10;s11;s11;s12;s14;s3;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8336.inp" -scrdir="/scratch/" chk=000028443-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000028443 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000317 0.000086 0.048447 0.015280 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.331168e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 942.3446348909 182 424 182 55 55 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 31 31 31 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 0 188.1411999999999 AuxInfo=1/0/N:15,7,5,14,12,11,10,9,4,13,6,8,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONNC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s2s4;s6;s3s7;s8;s1s10;s12s13;s1;s5;s5;s7;s7;s9;s2;s10;s11;s11;s12;s14;s3;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.588766 0.000000 7.619241 7.060265 0.000000 5.115209 2.291637 5.043007 0.000000 5.771122 3.756728 3.873584 1.509554 0.000000 3.762706 2.285024 5.749725 1.454185 2.648592 0.000000 6.018620 4.631690 2.483020 2.560529 1.554249 3.393070 0.000000 4.204566 1.401271 6.954837 2.333123 3.800535 1.437403 4.568400 0.000000 6.021084 1.402989 6.001204 1.396887 2.600887 2.282928 3.579416 2.282511 0.000000 2.496909 3.628472 5.811134 2.638644 3.329515 1.424136 3.786879 2.472097 3.690446 0.000000 7.015463 6.094853 1.476290 3.926492 2.575003 4.780163 1.541827 6.038976 4.944461 4.964495 0.000000 3.693737 2.559614 8.023112 3.684558 5.088819 2.493263 5.746385 1.413622 3.671429 2.887829 7.201007 0.000000 1.412203 4.177437 7.037594 3.848441 4.717814 2.431369 5.121311 2.798343 4.645727 1.409360 6.306663 2.464646 0.000000 2.382399 3.770143 8.043531 4.256958 5.443223 2.831206 5.958593 2.413643 4.642680 2.477858 7.298936 1.404150 1.429510 0.000000 1.459738 6.420743 7.034406 5.430756 5.707649 4.300415 5.794089 5.118652 6.565701 2.878123 6.506056 4.910309 2.449926 3.721638 0.000000 6.820048 4.091938 4.167084 2.154430 1.107948 3.515099 2.178789 4.459788 2.748030 4.359227 2.818825 5.825947 5.723364 6.340214 6.773025 0.000000 5.458312 4.381813 4.142533 2.154801 1.110366 2.890311 2.180830 4.186308 3.377279 3.188504 2.762133 5.341310 4.571653 5.480122 5.211489 1.774326 0.000000 6.646228 4.531607 2.697207 2.839067 2.193434 3.775643 1.105478 4.696440 3.478675 4.403384 2.168260 5.906499 5.652202 6.296551 6.576285 2.515766 3.098245 0.000000 5.159692 4.699663 2.731166 2.769517 2.187141 3.104949 1.109640 4.331269 3.921245 3.160218 2.180230 5.316932 4.387622 5.322052 4.900978 3.093596 2.560814 1.774848 0.000000 7.103809 2.174900 6.204391 2.248301 3.012417 3.352155 3.943206 3.309941 1.088905 4.740148 5.153067 4.656273 5.733283 5.703197 7.603573 2.749949 3.879256 3.660005 4.514189 0.000000 6.328909 1.016892 7.933902 3.267906 4.688280 3.268914 5.543032 2.156971 2.158852 4.558064 7.000855 2.925859 4.936409 4.284859 7.274673 4.898700 5.346269 5.327445 5.645942 2.557819 0.000000 2.793119 4.473346 5.151162 2.965679 3.132019 2.188525 3.407630 3.466696 4.243295 1.094151 4.322440 3.981969 2.191475 3.476239 2.580966 4.203298 2.746159 4.227300 2.723924 5.205103 5.453518 0.000000 6.700257 6.438632 2.186182 4.164318 2.769572 4.856143 2.174169 6.223634 5.341999 4.809432 1.120234 7.312524 6.133612 7.257782 6.025317 3.119561 2.487932 3.086396 2.544755 5.660526 7.397148 3.997165 0.000000 7.908126 6.329996 2.101524 4.233256 2.811924 5.324870 2.171797 6.494053 5.045238 5.716249 1.107919 7.759002 7.101387 8.005917 7.459474 2.601557 3.090172 2.503510 3.090347 5.027150 7.168310 5.155754 1.785687 0.000000 4.555788 2.910525 8.968530 4.529422 5.996540 3.492934 6.674687 2.198381 4.228054 3.983391 8.162806 1.095616 3.458170 2.173450 5.866369 6.639211 6.318550 6.725075 6.294714 5.085230 2.891896 5.077533 8.331995 8.667529 0.000000 2.536099 4.714382 8.993626 5.350603 6.525395 3.924314 6.994094 3.420794 5.687209 3.446859 8.309960 2.181672 2.169510 1.094100 3.993319 7.431440 6.521844 7.326971 6.295644 6.730294 5.096188 4.353259 8.237663 9.054392 2.523308 0.000000 8.484010 8.006977 1.024169 5.946796 4.675677 6.702932 3.406076 7.933053 6.891391 6.732213 2.121233 9.016738 7.965620 9.015827 7.795001 4.833216 4.845420 3.617262 3.718574 7.020115 8.874994 6.004028 2.595059 2.411445 9.970792 9.961321 0.000000 7.067192 7.141088 1.024987 5.189922 4.193054 5.647802 2.731083 6.858664 6.233552 5.510001 2.110486 7.790866 6.617466 7.669687 6.432388 4.711428 4.397546 3.013795 2.546697 6.585834 8.036897 4.820321 2.570877 2.991329 8.754353 8.552377 1.699669 0.000000 2.047825 7.433166 7.892763 6.528017 6.792470 5.368358 6.825832 6.095743 7.643439 3.953269 7.457218 5.728149 3.332906 4.429781 1.100431 7.854945 6.262566 7.606661 5.900938 8.689611 8.249801 3.674214 6.930860 8.436351 6.603169 4.458612 8.604226 7.224460 0.000000 2.131980 6.407688 6.152736 5.217105 5.339815 4.229121 5.148189 5.185247 6.416097 2.863275 5.793349 5.155566 2.775240 4.100115 1.108710 6.431648 4.940197 5.896118 4.166961 7.414176 7.303871 2.369316 5.387183 6.812388 6.153510 4.501962 6.909948 5.472379 1.805040 0.000000 2.131507 6.391300 6.921554 5.207543 5.344701 4.221619 5.624985 5.172421 6.400609 2.860785 6.221235 5.142275 2.769759 4.090437 1.108641 6.344220 4.672172 6.520938 4.877879 7.396750 7.283117 2.372521 5.602145 7.097667 6.138311 4.493026 7.627528 6.439990 1.805309 1.808108 0.000000 C12H16N2O 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 0 188.1411999999999 AuxInfo=1/0/N:15,7,5,14,12,11,10,9,4,13,6,8,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31ONNC3CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s2s4;s6;s3s7;s8;s1s10;s12s13;s1;s5;s5;s7;s7;s9;s2;s10;s11;s11;s12;s14;s3;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7109582 0.3720993 0.2569015 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= 7503 NPrTT= 38038 LenC2= 6830 LenP2D= 22683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.53D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -650.465036261098 -650.532769659264 -0.067733398166 -650.689866058199 -0.157096398935 -650.702808020936 -0.012941962737 -650.725705741208 -0.022897720272 -650.726925139427 -0.001219398219 -650.726969411493 -0.000044272066 -650.726983312437 -0.000013900944 -650.727030905713 -0.000047593276 -650.727030660890 0.000000244823 -650.727031213873 -0.000000552983 -650.727031289802 -0.000000075928 -650.727031299717 -0.000000009916 -650.727031300011 -0.000000000294 -650.727031300047 -0.000000000036 -650.727031300027 0.000000000020 -650.727031300 16 6.474500933092e+02 -3.399904775220e+03 1.159383015720e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854519. IVT= 120836 IEndB= 120836 NGot= 4160749568 MDV= 4021959202 LenX= 4021959202 LenY= 4021925637 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 4160749072 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742797. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.28D-15 1.04D-09 XBig12= 3.55D+02 9.35D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.28D-15 1.04D-09 XBig12= 1.01D+02 1.47D+00. 93 vectors produced by pass 2 Test12= 7.28D-15 1.04D-09 XBig12= 6.28D-01 6.11D-02. 93 vectors produced by pass 3 Test12= 7.28D-15 1.04D-09 XBig12= 1.67D-04 1.21D-03. 54 vectors produced by pass 4 Test12= 7.28D-15 1.04D-09 XBig12= 2.65D-08 1.42D-05. 6 vectors produced by pass 5 Test12= 7.28D-15 1.04D-09 XBig12= 1.68D-12 1.08D-07. 2 vectors produced by pass 6 Test12= 7.28D-15 1.04D-09 XBig12= 8.49D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 434 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.244 -11.898 177.033 14.754 3.282 88.935 315.086 -41.912 345.169 42.077 11.865 145.833 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1160.600S Wed May 3 22:49:41 2017 -18.77838 -14.03487 -13.96472 -9.94854 -9.94173 -9.92694 -9.92266 -9.91300 -9.90242 -9.89650 -9.89348 -9.89310 -9.89238 -9.89153 -9.88219 -0.95314 -0.88784 -0.78988 -0.75659 -0.72324 -0.68015 -0.66999 -0.64830 -0.62269 -0.59712 -0.55062 -0.53017 -0.52428 -0.49684 -0.48061 -0.45227 -0.43486 -0.43222 -0.40869 -0.40204 -0.40157 -0.39582 -0.38227 -0.36973 -0.36073 -0.35594 -0.34891 -0.34270 -0.32450 -0.31216 -0.30731 -0.30232 -0.28840 -0.27961 -0.26761 -0.24688 -0.23385 -0.17590 -0.16880 -0.16384 -0.03677 0.00527 0.03203 0.05102 0.05819 0.06880 0.08735 0.09582 0.11205 0.11461 0.11796 0.12952 0.13525 0.14008 0.14703 0.15191 0.15864 0.17084 0.17371 0.17478 0.18458 0.18627 0.19625 0.20238 0.21483 0.21653 0.22366 0.23461 0.24005 0.24123 0.25215 0.26634 0.26980 0.28660 0.29221 0.29856 0.30100 0.30780 0.31436 0.31930 0.33662 0.34705 0.36017 0.36469 0.36930 0.37426 0.38092 0.38921 0.39749 0.40499 0.41055 0.41926 0.42811 0.43242 0.43634 0.44659 0.45535 0.47410 0.48465 0.50001 0.51116 0.52639 0.53467 0.54867 0.56284 0.57216 0.59184 0.60534 0.60969 0.62909 0.65924 0.67043 0.69471 0.70478 0.74592 0.77035 0.79136 0.79854 0.82103 0.83632 0.85886 0.88648 0.89910 0.93268 0.94765 0.95478 0.96780 0.97916 0.98783 0.99226 1.02675 1.04848 1.05299 1.06135 1.06637 1.08785 1.10508 1.12695 1.13703 1.14779 1.16525 1.19829 1.23314 1.25072 1.26747 1.29307 1.33826 1.39154 1.45170 1.46369 1.47372 1.80961 22.31925 22.51785 22.52196 22.54734 22.57724 22.60363 22.64953 22.67139 22.68292 22.72522 22.75598 22.81562 31.47613 31.50517 41.57466 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 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.271790 -0.402518 -0.572638 0.394843 -0.547731 0.143075 -0.367561 0.213048 -0.445190 -0.571212 -0.375274 -0.322666 0.307421 -0.348066 -0.536990 0.204055 0.198253 0.232817 0.199294 0.266612 0.301238 0.244896 0.172758 0.205593 0.227028 0.246091 0.271903 0.259591 0.241079 0.215010 0.217030 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 O N N C C C C C C C C C C C C -0.271790 -0.101280 -0.041144 0.394843 -0.145423 0.143075 0.064550 0.213048 -0.178578 -0.326316 0.003077 -0.095638 0.307421 -0.101975 0.136129 0.00000 5.04253665e-01 -1.43334500e-01 3.37386818e-01 1.79243691e+02 -1.18984441e+01 1.77032920e+02 1.47543859e+01 3.28151803e+00 8.89350690e+01 -8.6080 -0.0005 -0.0002 0.0003 8.4217 10.4270 29.1724 45.4929 60.6190 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1044 45.2893 60.6057 90.9190 116.2987 149.7935 169.2451 173.5343 224.2260 243.7840 245.8744 271.9780 319.0949 374.8478 384.6063 425.7621 448.5538 477.9873 490.0640 507.1243 572.5714 581.5652 596.7814 648.6558 688.6434 743.5960 756.7243 760.2106 791.7584 803.8655 812.4288 841.0930 852.6127 907.1851 933.2258 956.9873 996.9050 1019.6414 1040.3968 1068.7578 1092.6512 1104.6517 1115.1099 1120.6558 1133.9315 1156.6463 1192.0192 1211.6698 1237.0860 1247.0335 1265.9228 1282.5754 1290.4100 1300.9282 1321.8347 1342.5350 1387.3274 1395.6735 1422.2632 1438.4920 1462.0962 1464.5710 1466.8128 1476.1932 1477.4532 1479.2601 1492.9769 1561.2190 1594.6853 1632.8625 1636.2842 2850.6417 2947.9165 2959.1098 2974.9163 3004.4069 3014.4521 3030.3404 3057.8641 3116.7340 3134.4233 3153.4890 3169.7092 3218.3201 3456.1757 3584.9299 3616.8195 3.7728 1.9280 3.0957 3.4892 2.6776 3.9378 2.6375 3.3324 1.5751 1.8536 1.2200 3.3420 4.2526 4.8625 4.7834 2.7750 3.4032 2.3448 1.6201 3.9119 3.4389 1.4167 2.6599 3.5319 4.6198 2.5389 1.5126 2.7524 1.5941 1.5297 4.2680 1.6646 1.3970 4.6444 1.3296 1.8874 4.2944 3.6319 2.3845 2.2868 1.7069 1.9781 1.2627 1.5177 1.2546 1.3783 2.9111 1.4131 1.6707 1.9470 1.4177 1.0873 1.3528 2.3730 1.8375 1.4865 1.4621 5.2814 1.9150 1.5151 2.7604 1.0501 1.1336 1.1788 1.1982 2.6992 1.0915 6.3119 6.4377 7.0205 1.0966 1.0717 1.0335 1.0614 1.0670 1.0846 1.0958 1.1033 1.1012 1.0985 1.0893 1.0906 1.0955 1.0981 1.0447 1.0978 1.0809 0.0019 0.0023 0.0067 0.0170 0.0213 0.0521 0.0445 0.0591 0.0467 0.0649 0.0435 0.1457 0.2551 0.4025 0.4169 0.2964 0.4034 0.3156 0.2292 0.5927 0.6642 0.2823 0.5581 0.8756 1.2908 0.8271 0.5103 0.9372 0.5888 0.5824 1.6597 0.6938 0.5984 2.2520 0.6822 1.0184 2.5145 2.2247 1.5207 1.5390 1.2007 1.4222 0.9251 1.1230 0.9504 1.0864 2.4371 1.2224 1.5065 1.7839 1.3386 1.0538 1.3272 2.3662 1.8916 1.5786 1.6580 6.0613 2.2824 1.8472 3.4768 1.3271 1.4370 1.5134 1.5410 3.4800 1.4335 9.0643 9.6456 11.0285 1.7298 5.1312 5.2916 5.4756 5.5635 5.7684 5.8670 5.9693 6.0669 6.2871 6.3051 6.3900 6.4847 6.7013 7.3522 8.3124 8.3308 0.5682 3.6973 2.0189 9.8932 0.7806 0.0823 4.8994 4.5465 26.4890 33.0757 1.6941 2.2687 8.9797 4.6357 4.2523 6.4501 4.5519 34.0159 95.8195 1.7516 16.3939 199.6875 19.2532 7.4037 11.6060 2.4273 3.6272 3.1169 61.5576 16.5849 11.5898 33.8388 0.6378 18.6884 0.0050 1.3517 38.4895 5.7481 13.7072 4.3648 17.1605 11.5669 0.2365 41.2138 4.0093 0.0592 141.1275 1.6004 8.1517 27.9613 0.8004 1.8086 9.5749 17.5311 12.6593 0.8611 18.7927 20.5174 33.5380 10.8639 54.8561 12.2759 1.6002 12.4394 2.7416 89.6918 6.2468 2.2367 23.9485 29.2297 41.9045 119.9432 59.6227 39.0308 21.5655 47.5412 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