Gaussian 09 GINC-KIMIK2022 CBGUSER 000142753 EM64L-G09RevD.01 17-Jul-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 171.07216099999994 0 1 AuxInfo=1/0/N:12,11,10,5,6,7,8,9,3,4,2,1/E:(4,5,6,7)(9,10)/CRV:11.1,12.4/rA:29P4O1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s3s5;s4;s4s7;s1;s9;s10;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12654.inp" -scrdir="/scratch/" chk=000142753.chk nprocshared=4 mem=7GB #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 000142753 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 31 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 14.0030740 14.0030740 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 1.0078250 1 0 2 2 0 0 0 0 0 0 0 0 1 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 (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 1 1 1 1 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 9 5 6 7 8 6 13 14 15 16 8 17 18 19 20 10 21 22 11 23 24 12 25 26 27 28 29 1.5064 1.6552 1.6552 1.8067 1.4593 1.4596 1.4595 1.4596 1.5007 1.0809 1.0811 1.0816 1.0802 1.5009 1.0812 1.0811 1.0816 1.0803 1.523 1.0952 1.0965 1.5283 1.0959 1.0965 1.5208 1.0961 1.096 1.0946 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 3 3 6 6 13 3 3 5 5 15 4 4 8 8 17 4 4 7 7 19 1 1 1 10 10 21 9 9 9 11 11 23 10 10 10 12 12 25 11 11 11 27 27 28 1 1 1 1 1 1 3 3 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 9 4 9 9 5 6 7 8 13 14 13 14 14 15 16 15 16 16 17 18 17 18 18 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 115.7205 115.7204 109.3421 106.7929 104.0006 104.0192 116.5852 116.7413 116.5844 116.7439 118.6892 115.6125 117.2982 118.0907 116.0802 115.4562 118.6803 117.9398 118.5277 115.4972 117.5907 115.6074 118.2703 118.0964 116.0857 115.4424 118.7057 117.9546 118.4839 115.5084 113.6566 109.2007 108.5781 108.455 109.7957 106.9406 112.1817 109.5667 109.1899 109.3668 109.903 106.4684 111.4048 109.8469 109.8562 109.1425 109.233 107.2608 110.2511 110.9961 111.0049 108.0844 108.079 108.3195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 9 9 2 2 3 3 9 9 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 13 13 14 14 17 17 18 18 1 1 1 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 6 6 7 7 8 8 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 6 5 6 5 6 7 8 7 8 7 8 10 21 22 10 21 22 10 21 22 13 14 15 16 17 18 19 20 15 16 15 16 19 20 19 20 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 27 28 29 27 28 29 27 28 29 -59.9279 10.3171 169.6409 -120.1141 60.0057 130.2507 -60.0482 10.199 70.3831 140.6302 -179.9947 -109.7475 -55.8387 65.394 -178.3388 179.9985 -58.7688 57.4984 68.335 -170.4323 -54.1652 1.2899 -143.6053 143.966 0.4678 -0.4022 -143.5934 143.9422 0.4052 -146.8712 0.5759 -0.1251 147.3219 -148.6838 -1.2659 -0.1375 147.2805 -177.5711 -55.9041 60.3444 60.7802 -177.5527 -61.3042 -55.7448 65.9223 -177.8292 -179.0454 -57.9849 59.7738 59.1732 -179.7662 -62.0075 -57.368 63.6925 -178.5488 -179.9751 -60.2396 60.2906 58.5537 178.2891 -61.1806 -58.4313 61.3041 -178.1657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 174 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 29 29 29 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= 6105 NPrTT= 29705 LenC2= 5735 LenP2D= 18806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.18D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00125 0.00233 0.00320 0.00411 0.00482 0.02296 0.02477 0.02581 0.02799 0.03578 0.03622 0.03644 0.03801 0.03919 0.04239 0.04795 0.04866 0.04896 0.04966 0.05104 0.05271 0.05551 0.05604 0.06224 0.07232 0.08265 0.08326 0.08619 0.09438 0.10537 0.11245 0.11506 0.12125 0.12140 0.12315 0.12400 0.12565 0.14064 0.15493 0.15994 0.16006 0.16019 0.16311 0.16923 0.17383 0.18081 0.18385 0.21308 0.21674 0.21989 0.24480 0.27232 0.28193 0.29625 0.30201 0.30528 0.31125 0.31820 0.33531 0.33952 0.34101 0.34119 0.34165 0.34206 0.34226 0.34276 0.34291 0.34559 0.34707 0.35772 0.35862 0.35880 0.35892 0.35929 0.35989 0.36061 0.36274 0.36949 0.41781 0.61878 RFO step: Lambda=-2.27565192D-08. 1 2 0.00123657 0.00000094 0.00000081 0.00000002 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 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 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 3.05773 3.40072 3.40865 3.53130 2.87863 2.87000 2.87440 2.88139 2.86268 2.07466 2.06720 2.06690 2.07389 2.86015 2.07377 2.06690 2.06744 2.07410 2.91614 2.09014 2.08611 2.92282 2.09439 2.09324 2.91725 2.09570 2.09541 2.08860 2.09062 2.09027 2.02045 2.00877 2.03322 1.75746 1.79728 1.81039 2.02715 2.04690 2.03403 2.02186 2.05664 1.98728 2.03435 2.09800 2.03069 1.98838 2.06064 2.09991 2.03247 2.02618 2.05774 1.98675 2.03208 2.10065 2.02810 1.98627 2.05688 2.09765 2.03380 2.03112 1.96759 1.86088 1.85063 1.93630 1.95560 1.88743 1.95120 1.91570 1.91342 1.90325 1.91440 1.86378 1.96180 1.90582 1.90909 1.91317 1.91347 1.85755 1.94377 1.93761 1.93753 1.88116 1.88211 1.87899 -0.54260 0.63990 -2.72037 -1.53788 1.69637 2.87887 -0.61728 0.55645 1.56843 2.74215 -2.85873 -1.68501 -0.82333 1.30548 -2.96919 -3.05429 -0.92549 1.08303 1.40300 -2.75138 -0.74286 0.02694 -2.44244 2.47233 0.00393 -0.00636 -2.47190 2.45586 -0.01320 -2.61337 -0.00737 0.00297 2.60897 -2.61232 0.00320 -0.00123 2.61428 3.05636 -1.11250 0.92951 0.97070 3.08502 -1.15615 -1.14073 0.97359 3.01560 3.12497 -1.03114 0.99522 1.00346 3.13053 -1.12630 -1.03192 1.09515 3.12151 3.13981 -1.04706 1.04235 1.01692 3.11324 -1.08054 -1.01611 1.08020 -3.11357 -0.00003 0.00001 0.00005 -0.00002 -0.00004 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 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 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00018 -0.00003 0.00016 -0.00022 -0.00020 -0.00021 -0.00022 -0.00020 -0.00021 -0.00023 -0.00020 -0.00021 -0.00019 -0.00020 -0.00020 -0.00018 -0.00019 -0.00019 -0.00019 -0.00020 -0.00020 -0.00020 -0.00020 -0.00020 -0.00020 -0.00019 -0.00019 -0.00020 -0.00019 -0.00019 -0.00003 0.00006 0.00009 -0.00005 -0.00012 -0.00008 0.00003 -0.00016 -0.00006 0.00001 0.00000 0.00001 -0.00001 0.00007 0.00006 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00005 0.00002 0.00011 0.00004 -0.00012 -0.00001 -0.00007 -0.00004 0.00018 0.00013 -0.00001 0.00004 0.00005 0.00001 -0.00006 0.00006 0.00014 -0.00003 0.00001 -0.00008 -0.00007 0.00013 -0.00013 0.00016 -0.00002 -0.00002 -0.00001 0.00004 0.00005 -0.00006 0.00008 -0.00005 -0.00015 -0.00001 0.00008 0.00004 0.00003 0.00002 0.00000 -0.00002 -0.00004 0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00043 0.00041 0.00040 0.00038 0.00043 0.00041 0.00025 0.00041 0.00023 0.00039 0.00011 0.00027 -0.00111 -0.00111 -0.00115 -0.00102 -0.00101 -0.00106 -0.00102 -0.00102 -0.00106 -0.00008 -0.00002 0.00013 0.00000 0.00025 0.00020 -0.00025 -0.00009 0.00004 -0.00019 0.00003 -0.00020 -0.00009 -0.00003 -0.00008 -0.00002 -0.00053 -0.00052 -0.00050 -0.00051 -0.00051 -0.00048 -0.00061 -0.00061 -0.00058 0.00003 0.00003 0.00005 0.00000 0.00001 0.00002 0.00002 0.00003 0.00004 -0.00021 -0.00022 -0.00022 -0.00018 -0.00019 -0.00020 -0.00021 -0.00022 -0.00023 -0.00004 0.00003 0.00009 -0.00008 -0.00012 -0.00006 0.00004 -0.00011 -0.00006 0.00001 0.00000 0.00001 -0.00001 0.00007 0.00005 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00008 0.00000 0.00012 0.00010 -0.00010 -0.00004 -0.00009 -0.00008 0.00016 0.00009 0.00002 0.00003 0.00005 0.00001 -0.00008 0.00007 0.00006 -0.00004 -0.00002 -0.00002 -0.00003 0.00011 -0.00006 0.00015 -0.00008 -0.00005 -0.00012 0.00004 0.00010 -0.00001 0.00006 -0.00004 -0.00014 -0.00001 0.00006 0.00005 0.00003 -0.00002 0.00001 0.00002 -0.00006 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00064 -0.00068 -0.00067 -0.00071 -0.00063 -0.00067 -0.00049 -0.00036 -0.00052 -0.00039 -0.00061 -0.00048 -0.00152 -0.00152 -0.00154 -0.00140 -0.00141 -0.00143 -0.00146 -0.00147 -0.00149 -0.00011 -0.00005 0.00015 0.00001 0.00013 0.00015 -0.00024 0.00001 0.00010 -0.00006 0.00005 -0.00012 -0.00010 0.00015 -0.00011 0.00015 -0.00075 -0.00072 -0.00071 -0.00074 -0.00071 -0.00069 -0.00084 -0.00081 -0.00080 -0.00017 -0.00017 -0.00015 -0.00018 -0.00018 -0.00016 -0.00017 -0.00018 -0.00016 -0.00041 -0.00042 -0.00042 -0.00038 -0.00039 -0.00039 -0.00041 -0.00042 -0.00042 3.05769 3.40076 3.40874 3.53121 2.87851 2.86994 2.87444 2.88128 2.86263 2.07467 2.06720 2.06691 2.07388 2.86022 2.07383 2.06688 2.06743 2.07409 2.91612 2.09014 2.08609 2.92284 2.09440 2.09327 2.91724 2.09570 2.09540 2.08859 2.09063 2.09026 2.02037 2.00877 2.03334 1.75756 1.79717 1.81035 2.02706 2.04681 2.03419 2.02195 2.05666 1.98731 2.03440 2.09801 2.03062 1.98845 2.06070 2.09987 2.03245 2.02616 2.05771 1.98686 2.03203 2.10080 2.02802 1.98622 2.05676 2.09770 2.03389 2.03110 1.96765 1.86084 1.85049 1.93628 1.95567 1.88748 1.95123 1.91569 1.91343 1.90327 1.91434 1.86380 1.96179 1.90579 1.90910 1.91319 1.91346 1.85757 1.94377 1.93762 1.93752 1.88115 1.88212 1.87899 -0.54324 0.63922 -2.72104 -1.53859 1.69574 2.87820 -0.61777 0.55609 1.56791 2.74176 -2.85935 -1.68549 -0.82484 1.30396 -2.97073 -3.05570 -0.92689 1.08160 1.40153 -2.75285 -0.74435 0.02683 -2.44249 2.47248 0.00394 -0.00623 -2.47175 2.45561 -0.01319 -2.61327 -0.00744 0.00302 2.60886 -2.61242 0.00335 -0.00134 2.61443 3.05561 -1.11322 0.92880 0.96997 3.08431 -1.15684 -1.14157 0.97278 3.01480 3.12480 -1.03132 0.99507 1.00328 3.13034 -1.12646 -1.03209 1.09497 3.12135 3.13940 -1.04748 1.04193 1.01654 3.11285 -1.08092 -1.01653 1.07978 -3.11399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.005473 0.001237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.462718e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 9 5 6 7 8 6 13 14 15 16 8 17 18 19 20 10 21 22 11 23 24 12 25 26 27 28 29 1.6181 1.7996 1.8038 1.8687 1.5233 1.5187 1.5211 1.5248 1.5149 1.0979 1.0939 1.0938 1.0975 1.5135 1.0974 1.0938 1.094 1.0976 1.5432 1.1061 1.1039 1.5467 1.1083 1.1077 1.5437 1.109 1.1088 1.1052 1.1063 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 3 3 6 6 13 3 3 5 5 15 4 4 8 8 17 4 4 7 7 19 1 1 1 10 10 21 9 9 9 11 11 23 10 10 10 12 12 25 11 11 11 27 27 28 1 1 1 1 1 1 3 3 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 9 4 9 9 5 6 7 8 13 14 13 14 14 15 16 15 16 16 17 18 17 18 18 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 115.7633 115.0938 116.4949 100.6952 102.9764 103.7279 116.1473 117.2786 116.5411 115.8441 117.8367 113.8626 116.5594 120.2067 116.3502 113.9256 118.0661 120.316 116.4519 116.0913 117.8999 113.8327 116.4299 120.3584 116.2014 113.8051 117.8504 120.1868 116.528 116.3743 112.7345 106.6207 106.0333 110.9416 112.0478 108.1416 111.7955 109.7616 109.6309 109.0484 109.687 106.7869 112.4029 109.1955 109.3826 109.6166 109.6338 106.4299 111.37 111.017 111.012 107.7825 107.8369 107.6583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 9 9 2 2 3 3 9 9 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 13 13 14 14 17 17 18 18 1 1 1 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 10 10 10 25 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 6 6 7 7 8 8 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 6 5 6 5 6 7 8 7 8 7 8 10 21 22 10 21 22 10 21 22 13 14 15 16 17 18 19 20 15 16 15 16 19 20 19 20 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 27 28 29 27 28 29 27 28 -31.0887 36.6634 -155.866 -88.1138 97.1948 164.947 -35.3674 31.882 89.8643 157.1138 -163.7933 -96.5438 -47.1731 74.7986 -170.1218 -174.9982 -53.0265 62.0531 80.3858 -157.6425 -42.563 1.5438 -139.9415 141.6538 0.2254 -0.3641 -141.6296 140.7102 -0.7562 -149.7353 -0.4225 0.1703 149.4831 -149.6747 0.1833 -0.0706 149.7874 175.1168 -63.7417 53.257 55.6171 176.7586 -66.2427 -65.3591 55.7824 172.7812 179.0477 -59.0801 57.0219 57.4938 179.366 -64.532 -59.1248 62.7474 178.8494 179.8977 -59.9923 59.7223 58.2653 178.3753 -61.9101 -58.2191 61.8909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 171.07216099999994 AuxInfo=1/0/N:12,11,10,5,6,7,8,9,3,4,2,1/E:(4,5,6,7)(9,10)/CRV:11.1,12.4/rA:29P4O1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s3s5;s4;s4s7;s1;s9;s10;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.506449 0.000000 1.655190 2.678296 0.000000 1.655227 2.678326 2.657538 0.000000 2.651667 3.247129 1.459343 4.005930 0.000000 2.654060 2.975821 1.459556 3.750687 1.500744 0.000000 2.651811 3.248223 3.254350 1.459492 4.667101 3.937485 0.000000 2.654161 2.975713 3.897305 1.459594 5.190084 4.720982 1.500867 0.000000 1.806702 2.708590 2.729614 2.729986 3.166389 3.909235 4.110057 3.725121 0.000000 2.791359 3.201083 4.116848 3.288815 4.599079 5.213652 4.655077 3.772172 1.522955 0.000000 4.171462 4.645729 5.258877 4.638641 5.521107 6.399637 6.057523 5.178737 2.532298 1.528285 0.000000 5.308661 5.537264 6.588596 5.584346 6.916346 7.683162 6.909020 5.782852 3.879867 2.518953 1.520841 0.000000 2.770664 3.020919 2.193745 4.345743 1.080900 2.215511 5.154109 5.401476 2.939573 4.207254 5.044658 6.380731 0.000000 3.546740 4.307065 2.159253 4.727064 1.081069 2.224595 5.387943 6.022673 3.807490 5.299492 6.033175 7.499899 1.834255 0.000000 3.549433 3.965505 2.158102 4.360827 2.223362 1.081647 4.300301 5.335796 4.827929 6.180510 7.345881 8.661761 3.104730 2.516585 0.000000 2.773967 2.516630 2.193297 3.940202 2.228812 1.080232 4.000499 4.620387 4.175235 5.271479 6.554900 7.709822 2.512414 3.116600 1.828333 0.000000 2.750980 3.014484 3.093305 2.181925 4.381648 3.365641 1.081193 2.226820 4.466287 5.142506 6.607999 7.507787 4.886595 5.156182 3.657898 3.267277 0.000000 3.546817 4.308140 3.900174 2.159355 5.351125 4.626842 1.081103 2.224799 4.844761 5.404117 6.705264 7.549745 5.961892 5.927917 4.796466 4.833751 1.834587 0.000000 3.549279 3.964852 4.787273 2.157943 6.105434 5.725958 2.223607 1.081604 4.289909 4.088554 5.327720 5.745632 6.318322 6.875975 6.304119 5.686366 3.118378 2.517048 0.000000 2.774563 2.516673 4.177328 2.193676 5.298627 4.785062 2.228500 1.080311 3.876301 3.748935 5.216913 5.697169 5.337726 6.245462 5.506564 4.450345 2.528256 3.116369 1.828476 0.000000 2.401085 2.995437 2.918521 3.676752 2.811155 3.850669 4.963083 4.676401 1.095220 2.138907 2.762742 4.160045 2.294212 3.388431 4.805756 4.107783 5.147988 5.743474 5.323887 4.695476 0.000000 2.393503 3.619849 2.898516 2.871104 3.426684 4.263171 4.276925 4.061826 1.096519 2.157049 2.744239 4.167143 3.447349 3.803640 5.024591 4.755802 4.777952 4.799978 4.473892 4.468638 1.761168 0.000000 2.954128 3.450226 4.404857 2.866675 5.177125 5.575226 4.164397 3.097420 2.153686 1.095919 2.155811 2.749551 4.955246 5.892376 6.472742 5.629216 4.821498 4.812636 3.186905 3.208529 3.048283 2.524900 0.000000 2.986378 2.842112 4.419953 3.705895 4.781362 5.273502 4.905843 3.925135 2.149290 1.096481 2.163068 2.743776 4.224018 5.611593 6.308331 5.113322 5.229326 5.786639 4.353893 3.591460 2.468147 3.058737 1.756307 0.000000 4.476692 4.850193 5.364334 5.261620 5.329732 6.376025 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1.094652 6.409887 7.740907 8.782292 7.633404 7.610718 7.871530 5.985167 5.643327 4.355631 4.720020 3.114912 2.553113 2.502266 3.066167 1.772028 1.774790 0.000000 1.1758072 0.5318720 0.4115668 -9.93580 -9.93458 -9.93279 -9.89088 -9.88856 -9.88613 -9.87476 -6.42567 -4.64182 -4.64128 -4.63888 -0.95410 -0.92215 -0.87888 -0.73450 -0.69775 -0.65529 -0.61347 -0.58461 -0.57127 -0.56598 -0.52217 -0.50787 -0.49008 -0.45729 -0.44217 -0.42655 -0.41460 -0.38348 -0.37578 -0.35814 -0.34688 -0.34640 -0.34280 -0.34014 -0.32066 -0.31694 -0.30371 -0.30001 -0.29402 -0.28425 -0.27953 -0.24652 -0.22181 -0.20685 -0.19983 0.03569 0.04984 0.05436 0.06041 0.06659 0.07812 0.09153 0.09922 0.10833 0.11334 0.12128 0.13318 0.13800 0.14613 0.15312 0.15713 0.16310 0.16864 0.18713 0.18728 0.19691 0.20142 0.21006 0.21576 0.22123 0.22180 0.23796 0.24117 0.24779 0.25752 0.27095 0.27362 0.27711 0.28205 0.28882 0.29453 0.29857 0.30497 0.32374 0.33890 0.34730 0.36693 0.37182 0.37194 0.38076 0.38791 0.40320 0.41128 0.43886 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 0.74217 1.22740 0.95284 1.02692 1.01904 0.24917 1.83293 1.83230 1.83374 0.16437 0.16513 0.16427 0.61353 0.59359 0.60892 0.34666 0.30600 0.15487 1.13247 0.85925 0.94111 1.01533 1.19632 1.18417 1.02620 0.48518 0.46377 0.33950 1.15948 0.83053 0.84117 0.88761 0.96644 0.92447 1.14513 0.15718 0.11648 0.38781 1.15952 0.83046 0.84452 0.89542 0.97919 0.91684 1.13284 0.21948 0.04870 0.37746 1.17422 0.81429 0.75225 0.57730 0.92477 0.80141 0.94957 0.17323 0.07011 0.17498 1.17422 0.81429 0.75154 0.59404 0.87348 0.86286 0.93999 0.12351 0.12494 0.19841 1.17422 0.81428 0.75273 0.57738 0.85041 0.87022 0.95457 0.08059 0.15400 0.17989 1.17422 0.81429 0.75224 0.58991 0.89362 0.83683 0.94552 0.10748 0.13128 0.20310 1.17413 0.81415 0.71003 0.73789 0.89095 0.91874 0.93676 0.10093 0.18848 0.22538 1.17424 0.81422 0.72375 0.60401 0.84955 0.90652 0.92554 0.00841 0.14358 0.16309 1.17426 0.81425 0.72641 0.59098 0.86122 0.90270 0.91122 0.04006 0.15857 0.16995 1.17422 0.81434 0.72655 0.67167 0.89296 0.91316 0.91763 0.16732 0.20644 0.21534 0.51907 0.22147 0.52014 0.22624 0.52088 0.22799 0.51278 0.19303 0.51933 0.22519 0.52000 0.22870 0.52051 0.22867 0.51252 0.19473 0.51168 0.25062 0.50833 0.23862 0.51863 0.27130 0.51482 0.25537 0.51917 0.28363 0.51898 0.28058 0.51586 0.26554 0.51536 0.27228 0.51513 0.26919 0.2646 0.4537 -1.2277 1.3353 -74.2133 -71.3877 -91.3306 0.3430 0.1359 -0.4459 4.7639 7.5895 -12.3534 0.3430 0.1359 -0.4459 34.9115 -7.8720 -12.7888 12.7035 3.4895 -0.0802 -5.0861 -0.2400 -4.5938 0.6272 -2486.2408 -994.0553 -310.0182 0.0395 14.9797 14.5915 9.9026 -7.2325 1.1405 -579.5908 -474.4667 -218.0415 4.6691 -19.3786 -0.9662 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 0 171.07216099999994 AuxInfo=1/0/N:12,11,10,5,6,7,8,9,3,4,2,1/E:(4,5,6,7)(9,10)/CRV:11.1,12.4/rA:29P4O1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s3s5;s4;s4s7;s1;s9;s10;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.618080 0.000000 1.799585 2.896205 0.000000 1.803779 2.889189 2.774338 0.000000 2.824013 3.264337 1.523304 4.160115 0.000000 2.837310 3.320116 1.518739 3.580125 1.514866 0.000000 2.831823 3.285389 3.592374 1.521068 4.777718 3.803373 0.000000 2.824251 3.250762 4.163515 1.524764 5.406079 4.783218 1.513524 0.000000 1.868683 2.967826 2.870668 2.888841 3.763556 4.287660 4.296267 3.771668 0.000000 2.846429 3.387768 4.278508 3.554309 5.100716 5.581827 4.818677 3.842784 1.543156 0.000000 4.246010 4.838946 5.418407 4.931072 6.138688 6.818994 6.277127 5.250011 2.558510 1.546688 0.000000 5.411844 5.728785 6.787495 5.932474 7.499939 8.122713 7.127230 5.891429 3.938618 2.568141 1.543740 0.000000 2.901700 2.817409 2.255571 4.489289 1.097862 2.233240 5.052829 5.528728 3.816693 4.931388 5.982027 7.231506 0.000000 3.700768 4.293866 2.205752 4.974399 1.093915 2.271331 5.695532 6.319872 4.280940 5.699773 6.539600 7.976363 1.862274 0.000000 3.719400 4.367025 2.202321 4.123338 2.272405 1.093757 4.242878 5.383975 5.062850 6.432928 7.616936 8.969577 3.162286 2.617334 0.000000 2.928661 2.927154 2.253741 3.578742 2.231665 1.097454 3.435443 4.491535 4.643874 5.731333 7.097855 8.271140 2.494615 3.159589 1.859178 0.000000 2.912633 2.873858 3.593581 2.253899 4.483959 3.456148 1.097393 2.230155 4.634085 5.173013 6.696635 7.538318 4.613310 5.486599 4.000587 2.805489 0.000000 3.715369 4.331157 4.134456 2.203275 5.372540 4.222674 1.093755 2.271647 5.081924 5.686888 7.073272 7.946532 5.805574 6.194991 4.396235 3.946621 1.860237 0.000000 3.705352 4.286532 4.974810 2.206457 6.318888 5.689960 2.269995 1.094041 4.301889 4.210397 5.436988 5.944246 6.512795 7.165636 6.189837 5.481911 3.158707 2.616423 0.000000 2.898370 2.806944 4.493235 2.256808 5.533537 5.077753 2.231433 1.097565 3.805978 3.581268 5.032537 5.505944 5.436286 6.513516 5.837529 4.652587 2.492189 3.161124 1.862372 0.000000 2.428521 3.296299 2.943893 3.802236 3.421807 4.315921 5.144648 4.777580 1.106052 2.196534 2.787099 4.239841 3.385137 3.754072 5.104903 4.784609 5.338318 5.936706 5.380235 4.740734 0.000000 2.418707 3.825400 3.016851 2.868101 4.141190 4.515338 4.382782 3.911589 1.103924 2.208827 2.879967 4.299070 4.454924 4.508174 5.093232 5.023466 4.927344 4.971136 4.236511 4.221549 1.789512 0.000000 3.072070 3.655465 4.640131 3.192090 5.675532 5.887919 4.357941 3.152425 2.183160 1.108304 2.177040 2.785899 5.592722 6.353974 6.680848 5.949666 4.861774 5.160928 3.313707 2.952604 3.107626 2.524690 0.000000 2.977214 2.947651 4.528199 3.946103 5.115766 5.647726 4.988770 4.046082 2.181024 1.107696 2.184849 2.808565 4.717943 5.811551 6.608771 5.634510 5.127656 5.972754 4.577570 3.500673 2.574135 3.111427 1.778893 0.000000 4.507914 5.012961 5.458764 5.513905 5.928668 6.830988 6.875770 6.001017 2.789162 2.179463 1.108999 2.182323 5.697404 6.209356 7.646367 7.175577 7.183723 7.707402 6.319091 5.747154 2.559930 3.230732 3.091180 2.530442 0.000000 4.558227 5.451960 5.531429 4.992362 6.396774 7.011235 6.425319 5.437211 2.775603 2.181774 1.108844 2.182430 6.422365 6.695699 7.687261 7.409340 6.988783 7.088219 5.474670 5.432933 3.076813 2.650149 2.535982 3.097985 1.776244 0.000000 6.363599 6.745081 7.616574 6.904846 8.282581 8.998159 8.155526 6.931523 4.754512 3.532520 2.201845 1.105237 8.032949 8.656987 9.814949 9.219292 8.596458 8.940197 6.928299 6.592986 4.916228 5.002171 3.803904 3.822846 2.529100 2.528998 0.000000 5.568850 5.929836 7.050829 5.756976 7.931419 8.367631 6.860099 5.503590 4.260392 2.834608 2.198201 1.106311 7.728607 8.482015 9.178885 8.458408 7.365982 7.612440 5.380816 5.160202 4.801378 4.493751 2.598075 3.175194 3.108647 2.547803 1.786710 0.000000 5.526978 5.526070 6.993140 6.216594 7.556348 8.215823 7.285453 6.063658 4.268809 2.832328 2.197996 1.106123 7.133682 8.100991 9.143949 8.252722 7.551656 8.194666 6.241903 5.491312 4.485498 4.860331 3.144597 2.620500 2.547574 3.108462 1.787176 1.786011 0.000000 1.1374421 0.4741623 0.3767461 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 29705 LenC2= 5685 LenP2D= 18400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.12D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -839.681787463398 -839.580599564602 0.101187898796 -839.931280014557 -0.350680449955 -840.071155240756 -0.139875226199 -840.113171266486 -0.042016025730 -840.115598161061 -0.002426894575 -840.116124148813 -0.000525987752 -840.116145621181 -0.000021472368 -840.116148555292 -0.000002934112 -840.116184841319 -0.000036286027 -840.116184109881 0.000000731438 -840.116185120476 -0.000001010595 -840.116185114548 0.000000005928 -840.116185130479 -0.000000015931 -840.116185130936 -0.000000000456 -840.116185130979 -0.000000000043 -840.116185130970 0.000000000009 -840.116185131 17 8.382315219721e+02 -3.748776623079e+03 1.182757290952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04105189e-01 1.78506392e-01 -4.82997903e-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 15 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.064532561 0.029003584 -0.045051271 0.012362770 -0.008034306 0.112258603 0.029278341 0.003926863 -0.039002437 -0.006493561 -0.023290244 -0.041205696 0.006563318 0.022169776 0.000860103 0.027360872 0.009748744 0.005219579 0.017232928 -0.018868905 -0.003013573 -0.004535903 -0.025423044 0.008471787 -0.015591210 0.010278620 -0.015126044 0.001763210 -0.001909123 0.001500006 0.001815723 -0.002313070 0.001782426 -0.005487195 0.000993360 -0.000622131 -0.006424818 0.004831455 0.007940013 -0.000847332 0.006228855 -0.007385308 0.008491878 -0.001653384 -0.003631475 -0.002887804 -0.002764976 0.011080693 0.008531351 0.000609206 0.007803135 0.005214077 -0.002726591 -0.007292133 -0.006344168 -0.005301840 -0.003952303 -0.000449036 0.003409751 0.011013070 0.002635981 0.006411786 0.002352141 0.001091824 -0.000252035 -0.006412870 -0.001459015 -0.008051461 -0.002488040 -0.000355724 -0.000054384 0.007230336 0.001169916 0.008247477 0.000798679 0.001035219 0.000896311 -0.008079239 -0.007532422 0.001474365 -0.001223710 -0.000851455 -0.007172829 -0.000990169 -0.000755206 -0.000413960 0.007165826 0.112258603 0.018376535 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -840.161222645027 -840.161233718367 -0.000011073340 -840.161233505182 0.000000213184 -840.161233779067 -0.000000273885 -840.161233796758 -0.000000017691 -840.161233802737 -0.000000005979 -840.161233802937 -0.000000000200 -840.161233802939 -0.000000000003 -840.161233803 8 8.366352818533e+02 -3.672587678586e+03 1.145848480391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -76.447294 -18.716649 -14.014493 -14.014233 -9.937449 -9.937124 -9.936772 -9.936627 -9.913984 -9.902016 -9.896877 -9.884151 -6.420816 -4.637453 -4.637078 -4.635294 -0.898285 -0.876796 -0.842231 -0.731311 -0.681747 -0.640316 -0.589900 -0.576359 -0.563222 -0.559893 -0.524608 -0.501264 -0.466412 -0.444372 -0.431677 -0.422232 -0.409133 -0.383238 -0.378035 -0.354931 -0.343486 -0.339589 -0.334772 -0.326182 -0.317803 -0.312747 -0.306939 -0.298526 -0.289699 -0.284518 -0.282243 -0.239477 -0.224368 -0.202789 -0.194717 -0.002582 0.020280 0.032980 0.044523 0.050927 0.063047 0.078822 0.086920 0.095154 0.098916 0.107114 0.113513 0.125943 0.127985 0.138048 0.145056 0.151641 0.158280 0.175957 0.179570 0.181648 0.186194 0.192426 0.194415 0.203894 0.220051 0.223265 0.228481 0.242223 0.249207 0.254918 0.257488 0.274662 0.280932 0.285884 0.287679 0.293088 0.302810 0.317641 0.322977 0.333044 0.344162 0.355037 0.355724 0.370855 0.378335 0.392374 0.405196 0.417332 0.432755 0.444952 0.459702 0.480914 0.504401 0.520735 0.553859 0.561982 0.601130 0.615647 0.640192 0.656420 0.761005 0.766903 0.784449 0.798972 0.802283 0.820988 0.860131 0.895989 0.898176 0.914500 0.931563 0.941439 0.981316 0.998035 1.015145 1.017899 1.029266 1.033775 1.080315 1.088006 1.110622 1.122352 1.126589 1.164037 1.185855 1.203910 1.215788 1.228538 1.255121 1.269676 1.296660 1.355143 1.445747 1.632466 4.761660 4.798609 4.848773 6.373759 22.442447 22.454498 22.506563 22.579469 22.592725 22.604482 22.646401 22.668016 31.478333 31.491559 41.534009 166.760769 106.132178 29.119958 22.047293 22.047332 15.958028 15.957268 15.958382 15.956690 15.954961 15.958242 15.958846 15.957671 15.602971 14.667009 14.669314 14.670430 1.865072 1.745179 2.583019 1.396012 1.592125 1.665169 1.770868 1.474940 1.380846 1.399605 1.259088 1.557434 1.157797 1.037238 0.962447 1.206898 1.410940 1.091979 1.025454 1.617262 1.068866 1.082586 1.441001 1.311139 1.360019 1.562505 1.487620 1.276849 1.491554 1.186197 1.454256 1.882254 1.929175 2.004832 1.962843 2.715181 2.128005 1.968023 1.636166 1.443639 1.617528 1.213406 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2017-07-17T18:13:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 P O N N C C C C C C C C H H H H H H H H H H H H H H H H H 1.166169 -0.643305 -0.416286 -0.404426 -0.412135 -0.457278 -0.408303 -0.448477 -0.697450 -0.312902 -0.349618 -0.699635 0.259457 0.253620 0.251134 0.294186 0.255476 0.251298 0.250818 0.292749 0.237709 0.253054 0.210065 0.229804 0.197197 0.200438 0.218603 0.212360 0.215681 0.00000 -9.93712 -9.93677 -9.93663 -9.91398 -9.90202 -9.89688 -9.88415 -6.42082 -4.63745 -4.63708 -4.63529 -0.89829 -0.87680 -0.84223 -0.73131 -0.68175 -0.64032 -0.58990 -0.57636 -0.56322 -0.55989 -0.52461 -0.50126 -0.46641 -0.44437 -0.43168 -0.42223 -0.40913 -0.38324 -0.37804 -0.35493 -0.34349 -0.33959 -0.33477 -0.32618 -0.31780 -0.31275 -0.30694 -0.29853 -0.28970 -0.28452 -0.28224 -0.23948 -0.22437 -0.20279 -0.19472 -0.00258 0.02028 0.03298 0.04452 0.05093 0.06305 0.07882 0.08692 0.09515 0.09892 0.10711 0.11351 0.12594 0.12799 0.13805 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21 22 23 24 25 26 27 28 29 P O N N C C C C C C C C H H H H H H H H H H H H H H H H H 1.080076 -0.652587 -0.413882 -0.410129 -0.406242 -0.389069 -0.390317 -0.411978 -0.696146 -0.306755 -0.338772 -0.692737 0.263806 0.247875 0.249663 0.251175 0.253510 0.248783 0.247791 0.264966 0.255454 0.273120 0.206101 0.229667 0.196032 0.197169 0.218636 0.210290 0.214500 0.00000 -1.01597500e-01 -1.76692388e-02 -4.18159250e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2582 -0.0449 -1.0629 1.0947 -71.5742 -72.6313 -93.0220 -0.0024 0.6269 -0.3166 7.5016 6.4446 -13.9462 -0.0024 0.6269 -0.3166 34.8704 -16.1738 -12.8352 13.0652 -2.6105 -3.1514 -6.6101 -7.0108 -1.7326 -0.2483 -2747.0768 -1008.9821 -338.5947 -52.2194 -6.0706 -15.8004 22.5535 -3.7603 5.6968 -629.5274 -526.0198 -232.5209 -0.6883 -9.6383 -14.7413 0 -840.1612338 8.785E-9 1.587E-5 5.5772894,4.7913714,-10.3686607,-0.0017662,0.4661177,-0.2354092 C01 [X(C8H17N2O1P1)] -0.1015975 -0.0176692 -0.4181592 @ 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0.000008179 -0.000002631 0.000001814 0.000009085 0.000004790 0.000005053 0.000005446 171.07216099999994 AuxInfo=1/0/N:12,11,10,5,6,7,8,9,3,4,2,1/E:(4,5,6,7)(9,10)/CRV:11.1,12.4/rA:29P4O1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s3s5;s4;s4s7;s1;s9;s10;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000142753 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H17N2OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.07216099999994 0 1 AuxInfo=1/0/N:12,11,10,5,6,7,8,9,3,4,2,1/E:(4,5,6,7)(9,10)/CRV:11.1,12.4/rA:29P4O1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s3s5;s4;s4s7;s1;s9;s10;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20975.inp" -scrdir="/scratch/" chk=000142753-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 000142753 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 31 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 14.0030740 14.0030740 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 1.0078250 1 0 2 2 0 0 0 0 0 0 0 0 1 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 (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| 0.000070 0.000024 0.072031 0.022967 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.454334e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 849.9427091116 162 368 162 51 51 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 29 29 29 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 0 171.07216099999994 AuxInfo=1/0/N:12,11,10,5,6,7,8,9,3,4,2,1/E:(4,5,6,7)(9,10)/CRV:11.1,12.4/rA:29P4O1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s3s5;s4;s4s7;s1;s9;s10;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.618080 0.000000 1.799585 2.896204 0.000000 1.803778 2.889188 2.774338 0.000000 2.824013 3.264337 1.523303 4.160115 0.000000 2.837310 3.320116 1.518738 3.580124 1.514866 0.000000 2.831823 3.285389 3.592374 1.521069 4.777718 3.803373 0.000000 2.824251 3.250762 4.163516 1.524764 5.406079 4.783218 1.513524 0.000000 1.868683 2.967826 2.870669 2.888840 3.763556 4.287660 4.296267 3.771668 0.000000 2.846429 3.387768 4.278509 3.554309 5.100716 5.581827 4.818677 3.842784 1.543156 0.000000 4.246010 4.838946 5.418408 4.931071 6.138688 6.818994 6.277127 5.250011 2.558510 1.546688 0.000000 5.411845 5.728786 6.787496 5.932474 7.499940 8.122713 7.127230 5.891430 3.938618 2.568142 1.543740 0.000000 2.901701 2.817409 2.255571 4.489289 1.097863 2.233241 5.052829 5.528729 3.816694 4.931388 5.982027 7.231506 0.000000 3.700768 4.293865 2.205752 4.974398 1.093915 2.271331 5.695532 6.319872 4.280941 5.699773 6.539599 7.976363 1.862274 0.000000 3.719400 4.367024 2.202321 4.123338 2.272404 1.093757 4.242879 5.383975 5.062850 6.432928 7.616936 8.969577 3.162286 2.617334 0.000000 2.928661 2.927154 2.253740 3.578742 2.231664 1.097453 3.435444 4.491535 4.643874 5.731333 7.097855 8.271141 2.494615 3.159588 1.859177 0.000000 2.912632 2.873857 3.593580 2.253899 4.483958 3.456147 1.097393 2.230155 4.634084 5.173013 6.696634 7.538318 4.613310 5.486598 4.000587 2.805490 0.000000 3.715368 4.331157 4.134456 2.203275 5.372540 4.222673 1.093755 2.271647 5.081923 5.686887 7.073272 7.946532 5.805574 6.194990 4.396236 3.946621 1.860237 0.000000 3.705352 4.286532 4.974811 2.206458 6.318888 5.689960 2.269995 1.094041 4.301889 4.210398 5.436988 5.944246 6.512796 7.165636 6.189837 5.481912 3.158708 2.616423 0.000000 2.898369 2.806944 4.493235 2.256808 5.533537 5.077753 2.231433 1.097565 3.805978 3.581268 5.032537 5.505944 5.436286 6.513515 5.837529 4.652587 2.492188 3.161124 1.862372 0.000000 2.428521 3.296299 2.943893 3.802236 3.421807 4.315921 5.144649 4.777580 1.106053 2.196534 2.787100 4.239842 3.385137 3.754072 5.104902 4.784609 5.338317 5.936706 5.380236 4.740734 0.000000 2.418707 3.825400 3.016852 2.868100 4.141190 4.515337 4.382782 3.911589 1.103923 2.208827 2.879967 4.299070 4.454924 4.508174 5.093232 5.023466 4.927343 4.971136 4.236511 4.221549 1.789512 0.000000 3.072070 3.655465 4.640131 3.192090 5.675533 5.887919 4.357941 3.152425 2.183160 1.108305 2.177039 2.785899 5.592722 6.353974 6.680849 5.949667 4.861774 5.160928 3.313707 2.952604 3.107626 2.524690 0.000000 2.977213 2.947651 4.528198 3.946102 5.115766 5.647726 4.988769 4.046081 2.181024 1.107696 2.184849 2.808566 4.717943 5.811551 6.608770 5.634510 5.127654 5.972753 4.577569 3.500672 2.574135 3.111427 1.778893 0.000000 4.507913 5.012961 5.458764 5.513904 5.928668 6.830988 6.875770 6.001016 2.789162 2.179463 1.108999 2.182324 5.697404 6.209356 7.646367 7.175576 7.183722 7.707401 6.319091 5.747154 2.559930 3.230732 3.091180 2.530442 0.000000 4.558228 5.451961 5.531430 4.992362 6.396774 7.011235 6.425319 5.437211 2.775603 2.181774 1.108845 2.182430 6.422366 6.695699 7.687262 7.409341 6.988783 7.088219 5.474671 5.432933 3.076813 2.650149 2.535982 3.097985 1.776244 0.000000 6.363598 6.745081 7.616574 6.904845 8.282582 8.998158 8.155526 6.931523 4.754511 3.532519 2.201845 1.105237 8.032949 8.656987 9.814949 9.219293 8.596457 8.940197 6.928299 6.592986 4.916229 5.002171 3.803904 3.822846 2.529101 2.528998 0.000000 5.568850 5.929836 7.050829 5.756976 7.931419 8.367631 6.860099 5.503590 4.260392 2.834608 2.198200 1.106310 7.728606 8.482014 9.178884 8.458408 7.365982 7.612440 5.380816 5.160202 4.801378 4.493751 2.598075 3.175193 3.108646 2.547803 1.786709 0.000000 5.526978 5.526071 6.993140 6.216593 7.556348 8.215823 7.285453 6.063658 4.268810 2.832328 2.197996 1.106124 7.133682 8.100991 9.143949 8.252722 7.551655 8.194665 6.241903 5.491312 4.485499 4.860332 3.144598 2.620501 2.547575 3.108462 1.787176 1.786011 0.000000 C8H17N2OP 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 0 171.07216099999994 AuxInfo=1/0/N:12,11,10,5,6,7,8,9,3,4,2,1/E:(4,5,6,7)(9,10)/CRV:11.1,12.4/rA:29P4O1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s3s5;s4;s4s7;s1;s9;s10;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1374422 0.4741622 0.3767461 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= 6105 NPrTT= 29705 LenC2= 5685 LenP2D= 18400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.12D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -839.736417486681 -839.330380856974 0.406036629707 -839.852787571265 -0.522406714291 -840.096232778210 -0.243445206944 -840.145881393091 -0.049648614881 -840.159479066825 -0.013597673734 -840.161092865776 -0.001613798951 -840.161194614153 -0.000101748378 -840.161207519758 -0.000012905605 -840.161213215396 -0.000005695638 -840.161257727092 -0.000044511696 -840.161257146508 0.000000580584 -840.161257947056 -0.000000800548 -840.161257960208 -0.000000013152 -840.161257985211 -0.000000025003 -840.161257986864 -0.000000001653 -840.161257986927 -0.000000000063 -840.161257986905 0.000000000022 -840.161257987 18 8.366352006485e+02 -3.672587528082e+03 1.145848360335e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 402653184 MDV= 315387423 LenX= 315387423 LenY= 315360738 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340025. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.29D-15 1.11D-09 XBig12= 1.37D+02 3.92D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.29D-15 1.11D-09 XBig12= 7.54D+01 2.54D+00. 87 vectors produced by pass 2 Test12= 6.29D-15 1.11D-09 XBig12= 1.45D-01 6.45D-02. 87 vectors produced by pass 3 Test12= 6.29D-15 1.11D-09 XBig12= 6.15D-05 1.30D-03. 45 vectors produced by pass 4 Test12= 6.29D-15 1.11D-09 XBig12= 5.70D-09 6.28D-06. 5 vectors produced by pass 5 Test12= 6.29D-15 1.11D-09 XBig12= 2.56D-13 6.59D-08. 1 vectors produced by pass 6 Test12= 6.29D-15 1.11D-09 XBig12= 1.16D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 399 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.959 2.835 128.788 1.375 -0.191 99.024 207.631 1.850 206.339 1.596 -0.795 209.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1168S 2017-07-17T18:18:42.000+02:00 -76.44730 -18.71667 -14.01449 -14.01423 -9.93745 -9.93713 -9.93677 -9.93663 -9.91399 -9.90202 -9.89688 -9.88415 -6.42082 -4.63746 -4.63708 -4.63530 -0.89829 -0.87680 -0.84224 -0.73131 -0.68175 -0.64032 -0.58990 -0.57636 -0.56322 -0.55989 -0.52461 -0.50126 -0.46641 -0.44437 -0.43168 -0.42223 -0.40913 -0.38324 -0.37804 -0.35493 -0.34349 -0.33959 -0.33477 -0.32618 -0.31780 -0.31275 -0.30694 -0.29853 -0.28970 -0.28452 -0.28224 -0.23948 -0.22437 -0.20280 -0.19472 -0.00259 0.02026 0.03298 0.04452 0.05092 0.06305 0.07882 0.08691 0.09516 0.09891 0.10712 0.11351 0.12594 0.12798 0.13805 0.14506 0.15164 0.15828 0.17596 0.17957 0.18165 0.18619 0.19243 0.19441 0.20390 0.22005 0.22327 0.22848 0.24222 0.24921 0.25492 0.25749 0.27466 0.28093 0.28588 0.28768 0.29308 0.30280 0.31764 0.32297 0.33304 0.34417 0.35503 0.35571 0.37085 0.37833 0.39238 0.40519 0.41732 0.43275 0.44496 0.45967 0.48091 0.50440 0.52075 0.55385 0.56199 0.60114 0.61564 0.64019 0.65642 0.76100 0.76690 0.78443 0.79896 0.80226 0.82096 0.86013 0.89598 0.89815 0.91450 0.93156 0.94144 0.98131 0.99803 1.01514 1.01790 1.02926 1.03377 1.08031 1.08800 1.11062 1.12235 1.12659 1.16404 1.18585 1.20391 1.21579 1.22854 1.25512 1.26968 1.29666 1.35514 1.44574 1.63245 4.76166 4.79860 4.84877 6.37375 22.44245 22.45450 22.50656 22.57947 22.59273 22.60448 22.64640 22.66802 31.47834 31.49156 41.53399 166.76076 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 P O N N C C C C C C C C H H H H H H H H H H H H H H H H H 1.079794 -0.652513 -0.413842 -0.410039 -0.406250 -0.389046 -0.390341 -0.411997 -0.696117 -0.306760 -0.338759 -0.692713 0.263804 0.247886 0.249669 0.251167 0.253505 0.248802 0.247791 0.264987 0.255466 0.273135 0.206109 0.229674 0.196024 0.197161 0.218631 0.210282 0.214491 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 P O N N C C C C C C C C 1.079794 -0.652513 -0.413842 -0.410039 0.105440 0.111790 0.111966 0.100780 -0.167517 0.129023 0.054426 -0.049309 0.00000 1.03041275e-01 5.03653852e-03 -4.18157801e-01 1.46958878e+02 2.83518826e+00 1.28787867e+02 1.37468450e+00 -1.91113096e-01 9.90241748e+01 -8.9361 -0.0020 -0.0018 -0.0014 6.6687 11.9355 29.2821 37.2298 56.8890 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9738 37.1644 56.7218 59.8526 71.0404 111.4989 122.9506 152.5793 157.5228 186.9294 218.7243 236.0441 255.4781 285.0993 328.0665 380.4010 404.5386 450.8311 526.3140 589.0689 727.3897 739.5253 772.5814 781.6702 791.1854 806.9116 812.5206 880.0335 888.6478 891.0469 902.5819 977.1065 986.5343 994.9130 1024.5176 1060.7139 1070.3349 1073.4016 1076.3084 1101.6568 1107.5692 1116.2040 1118.0736 1121.3735 1150.6398 1155.7941 1205.0756 1230.9058 1234.3535 1236.4867 1276.9217 1296.1005 1310.2911 1351.9863 1390.9520 1422.2884 1440.3933 1442.9277 1455.5444 1459.9503 1469.2790 1475.8875 1476.5301 1488.0084 2968.5972 2974.8930 2982.1479 3011.6494 3013.7606 3042.3725 3069.7976 3071.0799 3071.6302 3075.3366 3075.7639 3078.3270 3090.4328 3180.3367 3181.2467 3197.3778 3198.4185 2.6311 3.1632 2.0659 2.4175 4.0296 2.4276 2.6570 3.5570 4.1433 3.3807 1.2737 2.7916 3.9060 3.2571 4.4153 4.1282 3.5898 4.9715 5.9496 8.1551 1.5190 2.1049 1.9495 2.6488 8.4850 1.1179 1.1139 4.4005 3.6252 1.9634 1.3258 5.4442 1.0723 1.0855 3.8169 1.2529 1.3033 2.0164 1.4030 2.0936 1.3189 1.3058 1.2848 1.3372 1.3814 1.3725 1.4876 3.2160 1.3127 3.3779 1.1912 1.0622 1.3445 1.5255 1.2117 1.0790 1.0768 1.0764 1.1803 1.1756 1.0643 1.0433 1.0648 1.0827 1.0580 1.0376 1.0595 1.0988 1.0597 1.1033 1.0491 1.0535 1.0957 1.0986 1.0612 1.0599 1.1033 1.1173 1.1178 1.1175 1.1177 0.0013 0.0026 0.0039 0.0051 0.0120 0.0178 0.0237 0.0488 0.0606 0.0696 0.0359 0.0916 0.1502 0.1560 0.2800 0.3520 0.3461 0.5953 0.9710 1.6673 0.4735 0.6783 0.6856 0.9536 3.1294 0.4288 0.4333 2.0079 1.6867 0.9184 0.6364 3.0625 0.6149 0.6331 2.3605 0.8305 0.8797 1.3688 0.9576 1.4970 0.9532 0.9585 0.9463 0.9907 1.0776 1.0802 1.2728 2.8709 1.1784 3.0428 1.1444 1.0513 1.3600 1.6429 1.3812 1.2860 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