Gaussian 09 GINC-KIMIK2034 CBGUSER 000255822 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.14279999999985 0 1 AuxInfo=1/0/N:12,19,17,18,15,16,11,14,9,7,8,10,13,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,13.3,15.1/rA:34OOOOO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s2s7;s2s3s8;s4s9;s3;s4s5s6;s6;s14;s14;s15;s16;s17s18;s7;s8;s9;s10;s11;s11;s12;s12;s12;s6;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11903.inp" -scrdir="/scratch/" chk=000255822.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255822 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 7 8 9 10 10 12 11 13 13 13 14 29 8 9 20 10 21 11 22 23 24 25 26 27 28 15 16 17 30 18 31 19 32 19 33 34 1.4694 1.4586 1.4619 1.4464 1.4215 1.4457 1.4529 1.3936 1.2101 1.395 1.4339 1.0253 1.5097 1.5271 1.0836 1.5315 1.0842 1.5321 1.1138 1.1026 1.1092 1.1057 1.0964 1.0963 1.0929 1.4098 1.4044 1.3954 1.0868 1.3959 1.0947 1.3989 1.0901 1.3985 1.0906 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 9 10 11 13 13 14 1 1 8 8 9 1 1 7 7 10 2 2 2 7 7 11 2 2 2 3 3 8 4 4 4 9 9 24 3 3 3 26 26 27 4 4 5 6 6 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 2 3 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 12 13 14 29 29 9 20 9 20 20 10 21 10 21 21 7 11 22 11 22 22 3 8 23 8 23 23 9 24 25 24 25 25 26 27 28 27 28 28 5 6 6 15 16 16 17 30 30 18 31 31 19 32 32 19 33 33 18 34 34 111.8791 114.4389 116.8655 124.6387 117.7011 117.6599 112.6347 115.4657 107.6341 126.5614 120.3977 111.8597 117.017 106.5814 127.0875 120.0721 106.1636 104.2355 106.4661 114.0773 112.6005 112.4169 108.5478 107.04 105.424 104.224 112.7519 118.469 110.1832 101.3898 110.128 112.6256 111.1295 110.9864 102.381 109.981 109.9718 111.0636 111.4141 111.6515 123.448 106.4839 130.0631 117.0133 122.1482 120.8385 119.0166 121.0872 119.8962 119.0226 120.7696 120.2078 120.6165 119.4895 119.894 120.7201 119.343 119.9369 119.7858 120.0906 120.1236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 10 10 10 9 9 9 12 12 12 10 10 10 13 13 13 11 11 14 14 29 29 13 13 29 29 9 9 20 20 1 1 1 8 8 8 20 20 20 1 1 1 7 7 7 21 21 21 2 2 2 7 7 7 22 22 22 6 6 16 16 6 6 15 15 14 14 30 30 14 14 31 31 15 15 32 32 16 16 33 33 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 9 10 10 10 10 10 10 12 12 12 11 11 11 13 13 13 13 13 13 14 14 14 14 8 8 8 8 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 11 22 3 8 23 2 8 23 26 27 28 9 24 25 5 6 4 5 4 5 15 16 15 16 10 21 10 21 2 11 22 2 11 22 2 11 22 2 3 23 2 3 23 2 3 23 4 24 25 4 24 25 4 24 25 17 30 17 30 18 31 18 31 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 34 -8.5085 -129.2887 111.6834 -103.5404 8.4167 135.4126 -59.1662 -172.9897 57.2514 173.8171 55.6955 -67.6611 74.757 -165.7602 -48.1834 -5.4124 175.3255 178.8584 -0.3372 -1.3515 179.4529 -179.4491 0.5445 0.7607 -179.2457 -0.2426 151.4602 -153.9791 -2.2763 -57.533 56.6681 -173.6567 5.1082 119.3092 -111.0156 160.7732 -85.0258 44.6495 58.1959 173.0883 -60.6617 -4.7876 110.1048 -123.6452 -158.8768 -43.9844 82.2656 -170.2828 77.312 -47.9309 74.3808 -38.0244 -163.2674 -55.386 -167.7912 66.9659 179.9771 -0.0561 -0.0166 179.9502 -179.968 0.1226 0.0254 -179.884 -0.0117 179.9838 -179.9789 0.0166 -0.006 -179.983 179.9039 -0.0731 0.0308 -179.9977 -179.9647 0.0068 -0.0218 -179.9933 179.955 -0.0165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 8638 LenP2D= 27659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.38D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00395 0.00781 0.01043 0.01069 0.01233 0.01367 0.01489 0.01750 0.01777 0.01792 0.01983 0.02008 0.02056 0.02086 0.02106 0.02109 0.02118 0.02127 0.02130 0.02223 0.04129 0.04981 0.05196 0.05320 0.05789 0.06756 0.07231 0.07978 0.08911 0.10041 0.10573 0.11437 0.12197 0.12849 0.13752 0.14143 0.14694 0.15905 0.15974 0.15999 0.16000 0.16000 0.16007 0.16010 0.16028 0.16271 0.16749 0.19078 0.20216 0.21488 0.21988 0.22003 0.22829 0.23415 0.24045 0.24628 0.25032 0.25215 0.26326 0.27233 0.27945 0.29357 0.29597 0.31985 0.32208 0.32764 0.33039 0.33265 0.33408 0.34095 0.34163 0.34456 0.34741 0.34805 0.34926 0.35114 0.35198 0.35419 0.35515 0.35729 0.37200 0.38751 0.40202 0.40981 0.41517 0.43004 0.43513 0.44270 0.45437 0.45505 0.45941 0.46879 0.47745 0.50639 0.91910 RFO step: Lambda=-5.92149565D-08. 1 2 3 0.00220192 0.00000199 0.00000000 0.00000123 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.87307 2.85073 2.82603 2.78726 2.73395 2.78250 2.80129 2.67538 2.37274 2.61208 2.69039 1.93245 2.82359 2.87706 2.06439 2.87677 2.06424 2.90087 2.09187 2.09408 2.07820 2.08358 2.07918 2.08783 2.09645 2.68468 2.68286 2.66330 2.07419 2.66770 2.06338 2.67301 2.07025 2.67154 2.07072 2.06919 1.91160 1.97252 2.01774 2.23211 2.00307 2.04797 1.95734 2.01932 1.88914 2.16092 2.12024 1.97240 2.04161 1.87443 2.18114 2.09141 1.83047 1.83952 1.91925 2.00713 1.92895 1.93244 1.97428 1.84524 1.83670 1.83985 1.94578 2.02340 1.92301 1.83624 1.91687 1.92426 1.91909 1.94298 1.84540 1.93229 1.93442 1.92398 1.91598 1.91104 2.16759 1.87452 2.24106 2.04583 2.14467 2.09268 2.09711 2.09321 2.09286 2.07989 2.08907 2.11422 2.09992 2.08500 2.09827 2.11608 2.07528 2.09182 2.08069 2.10027 2.10222 -0.34575 -2.47129 1.72846 -1.63994 0.36480 2.51502 -1.14800 3.12721 0.91786 -3.11949 1.08001 -1.04423 1.49032 -2.71903 -0.62623 -0.03753 3.10120 3.13527 -0.00935 -0.01674 3.12183 -3.12374 0.01964 0.02849 -3.11131 0.02713 2.62398 -2.62477 -0.02792 -0.93387 1.07809 -3.00153 0.18864 2.20060 -1.87902 2.85421 -1.41702 0.78654 0.89934 2.99458 -1.12758 -0.23610 1.85915 -2.26302 -2.86619 -0.77094 1.39008 -3.12858 1.13542 -1.01336 1.14786 -0.87133 -3.02011 -1.05391 -3.07310 1.06131 -3.13989 0.00122 -0.00003 3.14108 3.14022 -0.00014 0.00047 -3.13990 -0.00027 3.14123 -3.14137 0.00012 -0.00063 -3.14083 3.13972 -0.00048 0.00011 3.14091 -3.14138 -0.00058 0.00034 -3.14046 3.14053 -0.00027 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00006 0.00009 -0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00001 -0.00004 -0.00007 0.00005 -0.00003 0.00005 0.00015 0.00004 0.00000 -0.00009 0.00002 -0.00005 0.00013 0.00004 0.00004 0.00002 0.00011 -0.00002 0.00002 0.00002 -0.00001 0.00002 0.00003 0.00005 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00007 0.00004 -0.00006 0.00003 0.00006 0.00013 -0.00002 0.00005 -0.00014 0.00014 0.00005 0.00000 0.00010 -0.00016 0.00000 0.00006 0.00008 0.00003 -0.00005 -0.00011 -0.00003 0.00002 0.00007 0.00000 -0.00002 -0.00006 -0.00017 0.00012 0.00004 0.00022 -0.00011 -0.00008 0.00013 0.00003 0.00005 -0.00004 -0.00006 -0.00011 0.00009 -0.00002 -0.00006 0.00001 0.00003 -0.00004 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00014 0.00007 0.00012 -0.00010 -0.00010 -0.00011 0.00017 0.00015 0.00023 0.00048 0.00043 0.00051 0.00067 0.00090 0.00089 0.00026 0.00060 -0.00072 -0.00036 -0.00036 0.00000 0.00044 0.00039 0.00007 0.00002 0.00006 -0.00009 0.00032 0.00017 -0.00017 -0.00007 -0.00024 -0.00012 -0.00003 -0.00019 -0.00031 -0.00022 -0.00038 0.00000 -0.00002 -0.00007 0.00002 0.00000 -0.00005 0.00007 0.00005 0.00000 0.00140 0.00123 0.00126 0.00134 0.00117 0.00120 0.00147 0.00131 0.00134 -0.00008 -0.00001 -0.00002 0.00004 0.00010 0.00009 0.00005 0.00003 -0.00001 0.00001 -0.00007 -0.00005 -0.00004 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00007 -0.00003 -0.00004 0.00003 -0.00007 -0.00003 0.00007 0.00005 -0.00006 -0.00004 0.00001 -0.00003 -0.00008 -0.00001 -0.00006 0.00000 -0.00008 0.00004 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00006 -0.00006 -0.00017 -0.00005 0.00001 0.00004 -0.00003 0.00010 -0.00002 0.00008 -0.00009 -0.00007 0.00007 0.00007 0.00006 -0.00008 0.00001 0.00006 0.00007 0.00009 -0.00002 -0.00019 0.00010 -0.00003 0.00012 -0.00008 -0.00003 -0.00007 -0.00012 0.00000 0.00011 0.00008 -0.00013 0.00006 -0.00011 0.00001 0.00005 0.00005 0.00000 -0.00001 -0.00009 0.00001 0.00008 0.00006 -0.00004 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 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0.00000 -0.00001 0.00001 0.00000 0.00010 -0.00007 -0.00024 -0.00001 -0.00005 0.00007 0.00004 0.00023 -0.00004 0.00013 -0.00023 0.00006 0.00012 0.00007 0.00016 -0.00024 0.00002 0.00012 0.00015 0.00012 -0.00007 -0.00030 0.00007 0.00000 0.00019 -0.00007 -0.00005 -0.00012 -0.00029 0.00012 0.00015 0.00030 -0.00024 -0.00002 0.00002 0.00004 0.00010 0.00002 -0.00006 -0.00012 0.00000 -0.00001 0.00002 0.00007 -0.00001 -0.00007 0.00006 -0.00006 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00005 0.00002 -0.00003 0.00002 0.00001 0.00031 0.00010 0.00031 -0.00029 -0.00035 -0.00040 0.00041 0.00043 0.00067 0.00051 0.00046 0.00051 0.00151 0.00179 0.00191 0.00031 0.00036 -0.00062 -0.00056 0.00000 0.00006 0.00061 0.00074 -0.00003 0.00010 -0.00005 -0.00014 0.00030 0.00022 -0.00024 -0.00002 -0.00039 -0.00016 0.00006 -0.00031 -0.00039 -0.00016 -0.00054 0.00021 0.00025 0.00005 0.00024 0.00029 0.00008 0.00018 0.00023 0.00002 0.00175 0.00160 0.00159 0.00158 0.00144 0.00143 0.00184 0.00169 0.00168 0.00005 0.00004 -0.00008 -0.00008 -0.00003 0.00003 0.00010 0.00017 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00011 -0.00010 0.00007 0.00002 0.00007 0.00003 -0.00004 0.00000 -0.00005 -0.00001 2.87292 2.85081 2.82596 2.78715 2.73403 2.78239 2.80132 2.67560 2.37283 2.61202 2.69026 1.93247 2.82351 2.87711 2.06443 2.87676 2.06426 2.90090 2.09189 2.09409 2.07819 2.08359 2.07918 2.08785 2.09650 2.68472 2.68288 2.66327 2.07421 2.66770 2.06339 2.67304 2.07025 2.67153 2.07072 2.06919 1.91170 1.97246 2.01750 2.23210 2.00301 2.04804 1.95737 2.01955 1.88910 2.16106 2.12000 1.97246 2.04173 1.87451 2.18131 2.09117 1.83049 1.83964 1.91940 2.00725 1.92888 1.93214 1.97435 1.84524 1.83688 1.83977 1.94573 2.02327 1.92272 1.83636 1.91702 1.92456 1.91884 1.94295 1.84542 1.93233 1.93452 1.92399 1.91592 1.91092 2.16759 1.87451 2.24108 2.04591 2.14466 2.09261 2.09717 2.09315 2.09286 2.07991 2.08906 2.11422 2.09990 2.08499 2.09830 2.11611 2.07523 2.09184 2.08066 2.10029 2.10223 -0.34545 -2.47118 1.72877 -1.64023 0.36446 2.51462 -1.14759 3.12764 0.91853 -3.11898 1.08047 -1.04372 1.49183 -2.71724 -0.62432 -0.03722 3.10156 3.13464 -0.00991 -0.01673 3.12190 -3.12313 0.02038 0.02846 -3.11121 0.02708 2.62384 -2.62447 -0.02770 -0.93411 1.07807 -3.00192 0.18848 2.20066 -1.87933 2.85382 -1.41718 0.78601 0.89955 2.99484 -1.12753 -0.23586 1.85944 -2.26293 -2.86601 -0.77071 1.39010 -3.12684 1.13701 -1.01177 1.14944 -0.86989 -3.01868 -1.05207 -3.07141 1.06299 -3.13984 0.00126 -0.00010 3.14100 3.14019 -0.00010 0.00057 -3.13973 -0.00027 3.14121 -3.14137 0.00011 -0.00067 -3.14086 3.13961 -0.00058 0.00018 3.14094 -3.14131 -0.00055 0.00030 -3.14046 3.14047 -0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000012 0.007165 0.002202 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.245475e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 7 8 9 10 10 12 11 13 13 13 14 29 8 9 20 10 21 11 22 23 24 25 26 27 28 15 16 17 30 18 31 19 32 19 33 34 1.5204 1.5085 1.4955 1.475 1.4467 1.4724 1.4824 1.4158 1.2556 1.3823 1.4237 1.0226 1.4942 1.5225 1.0924 1.5223 1.0924 1.5351 1.107 1.1081 1.0997 1.1026 1.1003 1.1048 1.1094 1.4207 1.4197 1.4094 1.0976 1.4117 1.0919 1.4145 1.0955 1.4137 1.0958 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 9 10 11 13 13 14 1 1 8 8 9 1 1 7 7 10 2 2 2 7 7 11 2 2 2 3 3 8 4 4 4 9 9 24 3 3 3 26 26 27 4 4 5 6 6 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 2 3 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 12 13 14 29 29 9 20 9 20 20 10 21 10 21 21 7 11 22 11 22 22 3 8 23 8 23 23 9 24 25 24 25 25 26 27 28 27 28 28 5 6 6 15 16 16 17 30 30 18 31 31 19 32 32 19 33 33 18 34 34 109.5269 113.0172 115.608 127.8905 114.7672 117.3398 112.1472 115.6985 108.2399 123.8118 121.4806 113.01 116.9756 107.3972 124.9703 119.829 104.8784 105.3965 109.9651 115.0001 110.5209 110.7206 113.1177 105.7246 105.2349 105.4154 111.4852 115.9322 110.1804 105.2086 109.8283 110.252 109.9556 111.3243 105.7334 110.712 110.8339 110.2357 109.7778 109.4945 124.194 107.4024 128.4035 117.2177 122.8806 119.9016 120.1557 119.932 119.9123 119.169 119.6949 121.1361 120.3163 119.4617 120.222 121.2425 118.905 119.8525 119.2149 120.3365 120.4486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 10 10 10 9 9 9 12 12 12 10 10 10 13 13 13 11 11 14 14 29 29 13 13 29 29 9 9 20 20 1 1 1 8 8 8 20 20 20 1 1 1 7 7 7 21 21 21 2 2 2 7 7 7 22 22 22 6 6 16 16 6 6 15 15 14 14 30 30 14 14 31 31 15 15 32 32 16 16 33 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 9 10 10 10 10 10 10 12 12 12 11 11 11 13 13 13 13 13 13 14 14 14 14 8 8 8 8 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 11 22 3 8 23 2 8 23 26 27 28 9 24 25 5 6 4 5 4 5 15 16 15 16 10 21 10 21 2 11 22 2 11 22 2 11 22 2 3 23 2 3 23 2 3 23 4 24 25 4 24 25 4 24 25 17 30 17 30 18 31 18 31 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 -19.8101 -141.5942 99.0332 -93.9615 20.9018 144.1 -65.7758 179.1758 52.5894 -178.7339 61.88 -59.8299 85.3889 -155.7889 -35.8801 -2.1505 177.6855 179.6375 -0.5357 -0.9589 178.8679 -178.9772 1.1254 1.6325 -178.265 1.5543 150.3427 -150.3883 -1.5998 -53.5067 61.7702 -171.975 10.8083 126.0852 -107.66 163.5339 -81.1892 45.0656 51.5281 171.5771 -64.6056 -13.5276 106.5214 -129.6613 -164.2206 -44.1716 79.6457 -179.2544 65.0546 -58.0613 65.7675 -49.9235 -173.0394 -60.3847 -176.0756 60.8084 -179.9022 0.0699 -0.0015 179.9705 179.9215 -0.008 0.0267 -179.9028 -0.0152 179.979 -179.9873 0.007 -0.036 -179.9561 179.8925 -0.0276 0.0064 179.961 -179.9878 -0.0332 0.0195 -179.9351 179.9389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.14279999999985 AuxInfo=1/0/N:12,19,17,18,15,16,11,14,9,7,8,10,13,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,13.3,15.1/rA:34OOOOO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s2s7;s2s3s8;s4s9;s3;s4s5s6;s6;s14;s14;s15;s16;s17s18;s7;s8;s9;s10;s11;s11;s12;s12;s12;s6;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.830916 0.000000 3.648306 2.328220 0.000000 3.777274 3.661021 5.683489 0.000000 5.327424 4.007610 5.826754 2.294663 0.000000 5.800079 5.582996 7.433678 2.234107 2.362901 0.000000 1.469423 2.389977 3.272054 3.136285 4.255724 4.916949 0.000000 1.458616 2.394956 2.331545 4.481694 5.473795 6.384932 1.509653 0.000000 2.493641 1.461906 3.237658 2.448380 3.065754 4.295898 1.527056 2.451060 0.000000 2.477235 1.446363 1.421491 4.720287 5.312703 6.698676 2.438090 1.531534 2.409362 0.000000 3.016086 2.363524 4.559565 1.452920 2.734335 3.592749 2.566791 3.578590 1.532150 3.490652 0.000000 4.858743 2.812690 1.445650 6.356234 6.108860 8.026140 4.456898 3.681727 3.995125 2.410585 5.147274 0.000000 4.927434 4.269535 6.191598 1.393587 1.210114 1.394968 3.989382 5.364566 3.080970 5.472368 2.425497 6.694946 0.000000 7.135073 6.715898 8.455958 3.621859 2.999586 1.433863 6.130792 7.596818 5.465551 7.869664 4.897216 8.953252 2.505139 0.000000 8.040295 7.956832 9.677738 4.630798 4.386622 2.424787 7.121962 8.623005 6.642135 9.043931 6.016190 10.263331 3.741331 1.409754 0.000000 7.745864 6.841928 8.464920 4.324427 2.883690 2.484218 6.603264 7.983859 5.740829 8.063845 5.354445 8.773812 2.974367 1.404398 2.447358 0.000000 9.349659 9.114270 10.759912 5.939120 5.352033 3.706013 8.353616 9.845231 7.830654 10.227451 7.279473 11.273489 4.916907 2.417247 1.395431 2.806585 0.000000 9.100603 8.170388 9.696294 5.706020 4.223331 3.744257 7.921025 9.296959 7.090994 9.381998 6.749066 9.952518 4.368074 2.413138 2.804331 1.395942 2.420019 0.000000 9.828547 9.214687 10.774650 6.395198 5.293147 4.224731 8.711221 10.152725 8.031133 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11.010435 8.373030 7.160243 10.939981 9.879892 11.569927 5.508539 5.009346 2.506049 4.345445 0.000000 11.034501 10.596427 11.934079 7.568081 6.416820 5.354227 9.880488 11.315690 9.311517 11.655158 8.786128 12.516294 6.333803 3.932006 3.442316 3.452641 2.182728 2.183223 1.094966 9.355572 11.956102 8.680867 12.569264 9.570426 8.720976 12.842165 11.853716 13.439283 5.861737 4.347593 4.359151 2.518976 2.514059 0.000000 0.9961889 0.1288115 0.1213581 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 10440 NPrTT= 53745 LenC2= 8544 LenP2D= 27325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.99D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 205 205 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -933.724388922538 -933.678771263795 0.045617658743 -933.934542547354 -0.255771283559 -933.946976846849 -0.012434299495 -934.023425087303 -0.076448240454 -934.027376211195 -0.003951123892 -934.027761346777 -0.000385135582 -934.027808867451 -0.000047520674 -934.027814214094 -0.000005346642 -934.027827196483 -0.000012982389 -934.027827445570 -0.000000249087 -934.027827470851 -0.000000025281 -934.027827538829 -0.000000067977 -934.027827546800 -0.000000007971 -934.027827547348 -0.000000000548 -934.027827547386 -0.000000000038 -934.027827547411 -0.000000000025 -934.027827547 17 9.305992570685e+02 -4.967005965010e+03 1.711364106833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.90983282e-01 -2.82706841e-01 2.76776684e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001998141 -0.033930423 -0.022458170 0.002209145 -0.001942826 -0.019556947 0.008788929 -0.006057697 0.018341004 -0.008380522 -0.017495939 0.001405611 0.006471150 0.066397641 -0.002840029 -0.005919619 0.012579112 0.001498019 -0.003795279 0.017432582 0.003329000 0.001155525 0.012638576 -0.003012187 -0.004957792 0.003509055 0.002526510 -0.001556194 0.002390319 0.010959386 0.000468629 -0.006368556 -0.005009165 -0.001918809 0.004467312 0.008901423 -0.016953461 -0.066280331 0.004510043 0.016784377 -0.014421955 -0.004181950 0.001249393 0.000335539 -0.000357411 0.009566061 0.010849065 -0.002237137 -0.008616785 -0.007484607 0.001997683 -0.002456725 0.008077507 0.000791671 -0.010231383 0.005353765 0.002603961 -0.001170085 0.000071365 0.007669978 0.002064791 0.001429091 0.005825967 -0.002169739 -0.009320347 -0.000781576 0.005171286 -0.004514292 0.000011143 0.006077528 0.008910500 0.001502370 0.002262927 0.000868899 0.002684184 0.002526055 0.007489095 -0.003028126 -0.002002220 0.004024303 -0.004240845 0.007501013 0.003130151 -0.007671278 0.003312326 0.004423113 -0.000879510 0.002087950 -0.006485601 -0.000566585 -0.001567701 -0.002875972 0.000301355 -0.002968941 -0.002354507 0.000696977 -0.000212391 0.003323198 0.000071212 -0.004817584 0.001832867 0.001193421 0.066397641 0.012083302 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -934.044742627066 -934.044788897312 -0.000046270245 -934.044787754447 0.000001142865 -934.044789330343 -0.000001575896 -934.044789336160 -0.000000005817 -934.044789348632 -0.000000012472 -934.044789349409 -0.000000000776 -934.044789349497 -0.000000000088 -934.044789349505 -0.000000000008 -934.044789350 9 9.297555017741e+02 -4.924748379810e+03 1.690749778951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810517 -18.787978 -18.780491 -18.779016 -18.760745 -14.054898 -10.058281 -10.008727 -9.970676 -9.970538 -9.969329 -9.963662 -9.959869 -9.941377 -9.915784 -9.913985 -9.910520 -9.907137 -9.905324 -1.018747 -0.998458 -0.960925 -0.938757 -0.920677 -0.881391 -0.777322 -0.721783 -0.688826 -0.682396 -0.680283 -0.638482 -0.610026 -0.584265 -0.566585 -0.552957 -0.538155 -0.521210 -0.500659 -0.491582 -0.475016 -0.457093 -0.451398 -0.441429 -0.426921 -0.426220 -0.406749 -0.404573 -0.396482 -0.391794 -0.387220 -0.380266 -0.376957 -0.365458 -0.353704 -0.339386 -0.336696 -0.324546 -0.315897 -0.312773 -0.309235 -0.289040 -0.287232 -0.281306 -0.264036 -0.240200 -0.234447 -0.231706 -0.229867 -0.222404 -0.202161 -0.050183 -0.043062 -0.000569 0.008176 0.015333 0.022444 0.056756 0.069826 0.084389 0.093677 0.096755 0.100070 0.101365 0.111341 0.114658 0.123015 0.128259 0.130520 0.134020 0.136628 0.151409 0.157874 0.160291 0.169327 0.174138 0.175665 0.184341 0.190457 0.196990 0.202911 0.215367 0.219752 0.242571 0.247242 0.252924 0.254713 0.260106 0.263679 0.275616 0.283810 0.287542 0.291230 0.297417 0.298650 0.313563 0.322617 0.324821 0.327093 0.332310 0.343454 0.347235 0.352572 0.356669 0.358977 0.365915 0.376768 0.386006 0.387941 0.392546 0.395238 0.399703 0.413540 0.418947 0.426120 0.432821 0.453097 0.461029 0.465454 0.474763 0.484365 0.487296 0.505117 0.529531 0.553327 0.583848 0.587336 0.607636 0.617770 0.621676 0.642743 0.655795 0.660395 0.682497 0.701660 0.713472 0.741403 0.761810 0.784831 0.787164 0.812855 0.823473 0.832860 0.845741 0.850803 0.873586 0.885874 0.891200 0.907941 0.914840 0.931100 0.949129 0.961869 0.971706 0.993771 1.006975 1.017979 1.024172 1.030028 1.049833 1.083459 1.096845 1.103985 1.110776 1.129156 1.150733 1.163171 1.175823 1.198671 1.240156 1.252050 1.265514 1.300279 1.355593 1.404295 1.444512 1.480146 1.617539 1.686012 1.708566 1.729987 1.817412 22.277708 22.368111 22.378586 22.480734 22.523520 22.538652 22.541482 22.552357 22.596311 22.622934 22.626983 22.667854 22.764897 31.485619 41.473952 41.509001 41.516575 41.533268 41.549747 29.116299 29.118278 29.117158 29.117590 29.117276 22.044449 15.958899 15.960520 15.956592 15.955015 15.958101 15.957349 15.957842 15.958617 15.954928 15.956234 15.955933 15.956213 15.954628 2.402506 2.169176 2.470860 2.766203 2.667086 2.044322 1.550507 1.688071 1.729641 1.681697 1.894443 1.790226 1.778883 1.644539 1.479252 1.609281 1.721276 1.641582 1.426599 1.188702 1.550112 1.626436 1.358791 1.413573 1.608942 1.467186 1.387655 1.814115 1.571675 1.446194 1.384856 1.300316 1.417950 1.528060 1.479180 1.560022 1.746528 1.432185 2.119291 1.855301 1.467412 1.900915 2.105531 1.531635 2.333261 2.431957 2.215363 1.155106 2.284279 2.408584 1.558562 1.822281 1.374411 2.137145 2.298114 2.144236 2.387970 1.345800 1.855310 2.109135 1.415797 1.654672 1.753996 1.762706 1.582494 1.771614 1.824345 1.229643 1.360400 1.261209 1.814754 1.412920 1.451168 1.481203 1.394238 1.448273 1.260081 1.908771 2.037145 1.660846 1.573351 1.678926 0.993822 1.292913 1.702953 1.475852 1.724048 1.509534 1.303722 1.683096 1.552872 1.569931 1.606911 1.818260 1.813073 2.128948 1.578617 1.926857 1.344580 1.793913 2.127949 1.667774 1.755612 1.764381 1.972601 1.982555 1.715489 1.954065 1.623361 1.958585 1.719666 1.756499 2.082575 1.976198 1.693832 2.377762 1.970457 1.922663 1.951369 2.033272 1.929359 1.998875 2.391658 2.711890 2.021142 1.882230 2.019570 2.543902 2.204276 2.487076 2.178306 2.273099 2.427308 2.446463 2.995334 2.710985 2.583272 2.678518 2.583516 2.661204 2.760553 2.797697 2.736287 2.611941 2.890849 2.787248 2.886364 2.890674 2.877921 2.872116 2.843314 2.928086 2.907396 2.789349 2.920238 2.994201 2.866924 2.936640 2.709737 2.823191 2.935129 2.800757 2.739287 2.687123 2.668202 2.892515 2.826141 2.736104 2.732951 2.885461 2.886671 2.811910 3.083658 2.954471 3.027816 3.449831 3.258921 5.154494 5.122781 5.210215 5.154935 5.104446 57.408467 57.410568 57.397792 57.402269 57.401370 57.408161 57.394926 57.406099 57.390265 57.373609 57.391576 57.396023 57.381223 80.072570 105.848741 105.846800 105.843718 105.844580 105.846764 9.297555017741D+02 PT2140.600S 2018-02-12T23:29:04.000+01:00 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 30 31 32 33 34 O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.273045 -0.270592 -0.263972 -0.293618 -0.233196 -0.482282 -0.156391 -0.149870 -0.061035 -0.021378 -0.360819 -0.506686 0.264799 0.480308 -0.454782 -0.353273 -0.195364 -0.222775 -0.258935 0.267034 0.271341 0.286792 0.236588 0.253271 0.257298 0.231686 0.244301 0.208029 0.331501 0.231990 0.299498 0.229768 0.231129 0.232679 0.00000 -14.05490 -10.05828 -10.00873 -9.97068 -9.97054 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3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13276 0.85891 0.97988 0.96559 1.00528 1.06154 1.23205 0.28669 0.33817 0.42927 1.13245 0.85927 0.95085 0.91388 0.93106 1.28711 1.17613 0.16229 0.46656 0.39017 1.13240 0.85935 0.94622 0.90657 1.29390 0.98849 1.12883 0.43777 0.19460 0.38170 1.13237 0.85935 0.94605 0.90014 0.99505 1.16471 1.26193 0.21550 0.37223 0.46345 1.13252 0.85918 0.97342 0.85584 1.27215 1.03200 1.08064 0.42765 0.23090 0.40154 1.15907 0.83119 0.82041 0.73820 0.97835 0.99547 1.16463 0.13894 0.18895 0.44394 1.17444 0.81400 0.76660 0.54052 0.87740 0.79573 0.89118 0.05145 0.08038 0.14659 1.17443 0.81397 0.76784 0.55743 0.89188 0.78401 0.89140 0.04025 0.07415 0.14997 1.17446 0.81400 0.75333 0.53039 0.77832 0.89750 0.87651 0.01558 0.14347 0.05869 1.17459 0.81401 0.77123 0.51045 0.84481 0.80620 0.82962 0.13141 0.02592 0.10760 1.17443 0.81408 0.75086 0.63827 0.71625 0.96680 0.90133 0.06877 0.20626 0.11901 1.17437 0.81432 0.74970 0.66844 0.92996 0.77724 0.92213 0.18029 0.10372 0.18124 1.17450 0.81432 0.79982 0.14693 0.82993 0.84683 0.79521 0.10405 0.07576 0.14895 1.17441 0.81413 0.76712 0.30025 0.81383 0.93798 0.81562 -0.07424 -0.19471 0.16860 1.17434 0.81413 0.74761 0.54514 0.90456 0.91788 0.80530 0.11039 0.17498 0.24662 1.17434 0.81411 0.75111 0.54991 0.93382 0.90414 0.78966 0.09892 0.10688 0.23264 1.17442 0.81417 0.75722 0.51369 0.90925 0.92279 0.77008 0.06802 0.03450 0.23100 1.17443 0.81413 0.75654 0.53109 0.90035 0.93775 0.76234 -0.02029 0.13538 0.21788 1.17440 0.81420 0.75385 0.52766 0.92259 0.90467 0.78096 0.14579 -0.00080 0.23246 0.51202 0.22493 0.51067 0.22203 0.51175 0.21814 0.51336 0.25256 0.51048 0.22742 0.50842 0.22911 0.51375 0.25129 0.51060 0.24846 0.51230 0.28094 0.48952 0.17853 0.51537 0.26110 0.50714 0.19454 0.51588 0.25636 0.51557 0.25683 0.51553 0.25440 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.290151 -0.269767 -0.269819 -0.310783 -0.265830 -0.459157 -0.138281 -0.145329 -0.042238 -0.015843 -0.356054 -0.501413 0.263684 0.477011 -0.440953 -0.355551 -0.195146 -0.209594 -0.255789 0.263054 0.267301 0.270106 0.234084 0.262106 0.262475 0.234956 0.240937 0.206763 0.331943 0.223532 0.298320 0.227761 0.227592 0.230072 0.00000 -9.97615925e-02 -1.76985388e-01 5.48023850e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2536 -0.4499 1.3929 1.4856 -91.2574 -107.8975 -113.2042 11.5339 -2.7537 -2.2064 12.8623 -3.7778 -9.0845 11.5339 -2.7537 -2.2064 -0.0207 16.4037 -7.9088 -26.6722 39.4073 17.0841 11.2173 -15.6539 6.3618 -4.6077 -8697.5185 -1020.2768 -447.2354 146.4552 -255.5272 90.3604 12.0887 28.6463 -2.7157 -1627.2858 -1825.4203 -250.2666 -61.3414 8.0022 -37.6047 0 -934.0447893 6.28E-9 2.204E-5 9.5627944,-2.8087028,-6.7540916,8.5751596,-2.0473145,-1.6404114 C01 [X(C13H15N1O5)] -0.0997616 -0.1769854 0.5480239 @ -0.000019941 -0.000010082 -0.000029649 0.000000199 0.000000029 0.000032316 0.000027717 0.000020410 0.000016408 0.000049977 -0.000052073 0.000022345 0.000017271 0.000091505 -0.000011550 -0.000017408 0.000032293 -0.000019185 0.000052870 -0.000036918 -0.000006046 -0.000029775 0.000010595 -0.000005588 0.000023660 0.000004064 -0.000004349 -0.000026642 0.000011644 -0.000038301 -0.000021540 -0.000003258 -0.000024375 -0.000029695 -0.000024334 0.000026456 -0.000074835 -0.000044242 0.000015740 0.000058204 -0.000024084 0.000002524 -0.000027332 0.000014004 0.000002174 -0.000007798 0.000009814 0.000008466 0.000007178 -0.000016858 -0.000000196 -0.000005242 -0.000010793 0.000010719 -0.000002447 0.000011363 0.000004446 -0.000017510 0.000010986 -0.000006457 0.000017764 0.000009534 -0.000009015 -0.000024075 -0.000007590 -0.000000815 0.000010645 -0.000012221 0.000008803 -0.000012084 0.000009983 -0.000018245 0.000014973 0.000023847 0.000007428 0.000003714 -0.000007689 0.000009712 0.000003154 0.000001830 0.000004071 0.000009412 0.000006777 -0.000004268 0.000007911 -0.000005870 -0.000005924 0.000004393 -0.000007080 -0.000009671 0.000001118 0.000001600 0.000004551 0.000001956 -0.000006225 -0.000004718 0.000003250 0.000002306 0.000013501 0.000000959 -0.000003267 0.000008691 250.14279999999985 AuxInfo=1/0/N:12,19,17,18,15,16,11,14,9,7,8,10,13,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,13.3,15.1/rA:34OOOOO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s2s7;s2s3s8;s4s9;s3;s4s5s6;s6;s14;s14;s15;s16;s17s18;s7;s8;s9;s10;s11;s11;s12;s12;s12;s6;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000255822 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H15NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.14279999999985 0 1 AuxInfo=1/0/N:12,19,17,18,15,16,11,14,9,7,8,10,13,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,13.3,15.1/rA:34OOOOO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s2s7;s2s3s8;s4s9;s3;s4s5s6;s6;s14;s14;s15;s16;s17s18;s7;s8;s9;s10;s11;s11;s12;s12;s12;s6;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12508.inp" -scrdir="/scratch/" chk=000255822-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000255822 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000083 0.000024 0.089592 0.025090 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.440113e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1370.1983340883 220 516 220 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.14279999999985 AuxInfo=1/0/N:12,19,17,18,15,16,11,14,9,7,8,10,13,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,13.3,15.1/rA:34OOOOO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s2s7;s2s3s8;s4s9;s3;s4s5s6;s6;s14;s14;s15;s16;s17s18;s7;s8;s9;s10;s11;s11;s12;s12;s12;s6;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.792776 0.000000 3.733277 2.438069 0.000000 3.782889 3.741293 5.705728 0.000000 5.549935 4.330471 6.073482 2.361972 0.000000 5.823332 5.728440 7.437641 2.255111 2.375581 0.000000 1.520361 2.392404 3.263251 3.082110 4.461482 4.887875 0.000000 1.508543 2.389560 2.362500 4.460379 5.702443 6.363048 1.494181 0.000000 2.524809 1.495470 3.237613 2.474660 3.311710 4.367578 1.522476 2.444289 0.000000 2.527553 1.474954 1.446746 4.799031 5.597895 6.781237 2.431098 1.522321 2.426203 0.000000 3.097875 2.410781 4.639024 1.482380 2.778500 3.626340 2.578722 3.638536 1.535074 3.617757 0.000000 4.947599 2.989369 1.472433 6.527949 6.516616 8.222681 4.521192 3.722709 4.100019 2.434545 5.324727 0.000000 5.019093 4.468737 6.291966 1.415752 1.255599 1.382252 4.040996 5.435655 3.208548 5.630835 2.452744 6.969031 0.000000 7.184634 6.928744 8.511866 3.647706 3.039813 1.423693 6.146974 7.615633 5.588544 7.996987 4.940792 9.225244 2.520855 0.000000 8.002857 8.113424 9.646668 4.637298 4.434358 2.428041 7.052709 8.543795 6.711790 9.095755 6.049321 10.463408 3.752635 1.420674 0.000000 7.937469 7.201011 8.692855 4.410203 2.965032 2.497416 6.775648 8.171115 5.992202 8.342277 5.454494 9.219958 3.045127 1.419708 2.458622 0.000000 9.361706 9.343900 10.797025 5.976547 5.436491 3.728407 8.345108 9.826137 7.961035 10.341341 7.345982 11.556838 4.963392 2.452805 1.409356 2.836433 0.000000 9.305051 8.568414 9.959599 5.800396 4.327256 3.767592 8.112315 9.505123 7.367246 9.689325 6.866061 10.452317 4.452151 2.441732 2.815969 1.411686 2.439557 0.000000 9.955906 9.554584 10.947301 6.475083 5.402426 4.259360 8.823547 10.268138 8.255738 10.617257 7.706933 11.560499 5.254820 2.837044 2.449416 2.462045 1.414495 1.413717 0.000000 2.223812 3.416841 4.037015 3.145108 4.562327 4.552584 1.092430 2.289675 2.290941 3.430210 3.150145 5.357859 3.976558 5.732009 6.491038 6.464865 7.757883 7.734036 8.318230 0.000000 2.227982 3.403134 2.636460 5.374050 6.612645 7.142740 2.301470 1.092351 3.447461 2.272664 4.683340 4.064896 6.316404 8.349709 9.197921 8.930580 10.454694 10.220950 10.929282 2.728309 0.000000 3.481045 2.142967 3.363162 2.743820 2.811459 4.139105 2.173684 3.104372 1.106971 3.011510 2.187301 4.110495 2.979000 5.170549 6.365691 5.381082 7.509611 6.699453 7.662868 2.594949 3.952062 0.000000 2.911460 2.064571 2.120239 5.479450 6.381272 7.584124 3.295516 2.240727 3.271999 1.108138 4.179072 2.664353 6.408767 8.847830 9.946904 9.212714 11.222767 10.581803 11.519372 4.329951 2.838227 3.982820 0.000000 2.708040 2.690263 4.942543 2.064507 3.791989 4.289634 2.772133 3.618903 2.175912 3.692610 1.099734 5.674399 3.302288 5.670419 6.647626 6.328615 7.996763 7.733949 8.481660 3.424922 4.651570 3.097109 4.017583 0.000000 4.044173 2.626923 4.953629 2.126489 2.471521 3.882700 3.513408 4.416928 2.174270 4.047335 1.102584 5.348047 2.579208 5.042655 6.272551 5.314787 7.479074 6.700239 7.672141 4.137738 5.489327 2.530481 4.518173 1.818512 0.000000 5.777683 3.957208 2.063300 7.301399 7.109031 8.833143 5.219285 4.424692 4.888022 3.342657 6.202077 1.100255 7.624262 9.740724 10.970459 9.650929 11.995136 10.810080 11.930282 5.923940 4.571967 4.713638 3.656112 6.637632 6.229287 0.000000 5.137610 2.691275 2.130588 6.073154 5.784473 7.684736 4.578616 4.097385 3.796838 2.728240 4.850665 1.104832 6.375878 8.631321 9.932252 8.521907 10.988155 9.741066 10.910714 5.436849 4.662814 3.701274 3.029686 5.313766 4.674866 1.808901 0.000000 5.188680 3.405533 2.135592 7.120411 7.286707 8.969358 5.074844 4.083202 4.718764 2.716316 5.807688 1.109392 7.691058 10.043700 11.277853 10.089681 12.417764 11.357385 12.462886 5.999158 4.388138 4.929801 2.471324 5.976778 5.814855 1.807583 1.808167 0.000000 5.557432 5.940617 7.657329 2.273737 3.220040 1.022608 4.802311 6.284651 4.547519 6.883563 3.754433 8.566531 2.034863 2.099977 2.567958 3.392512 3.973766 4.541363 4.786286 4.377134 7.015191 4.518843 7.642038 4.192872 4.222779 9.222144 8.122249 9.255612 0.000000 7.718301 8.196443 9.745891 4.591017 4.932880 2.638362 6.912838 8.399193 6.764671 9.094021 6.065516 10.671954 4.018499 2.186140 1.097612 3.452867 2.175743 3.913581 3.442712 6.288876 9.009569 6.567433 9.908427 6.512286 6.441284 11.226332 10.219180 11.437106 2.329430 0.000000 7.595466 6.512354 7.999099 4.171911 2.248210 2.744669 6.400953 7.712712 5.435456 7.707633 4.963921 8.398337 2.756990 2.177994 3.446062 1.091896 3.928304 2.186125 3.454736 6.238480 8.518291 4.756609 8.557973 5.919706 4.669778 8.822272 7.637144 9.264474 3.754046 4.352163 0.000000 10.066933 10.257715 11.688920 6.799896 6.469093 4.596258 9.111369 10.594941 8.843966 11.205923 8.218407 12.511507 5.901585 3.442064 2.169164 3.931941 1.095532 3.436380 2.181970 8.455895 11.175858 8.440178 12.083280 8.797024 8.418404 12.950473 11.981696 13.365984 4.657767 2.495535 5.023792 0.000000 9.978145 8.976195 10.284717 6.527236 4.754049 4.656607 8.733957 10.065023 7.879364 10.120108 7.447663 10.646348 5.128398 3.430673 3.911735 2.165407 3.434256 1.095776 2.177505 8.421777 10.789041 7.127631 11.010434 8.373029 7.160243 10.939981 9.879892 11.569927 5.508539 5.009347 2.506050 4.345445 0.000000 11.034500 10.596427 11.934080 7.568080 6.416819 5.354227 9.880488 11.315690 9.311517 11.655157 8.786128 12.516293 6.333803 3.932006 3.442315 3.452641 2.182728 2.183223 1.094966 9.355572 11.956102 8.680867 12.569264 9.570426 8.720975 12.842164 11.853716 13.439283 5.861736 4.347592 4.359151 2.518976 2.514059 0.000000 C13H15NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.14279999999985 AuxInfo=1/0/N:12,19,17,18,15,16,11,14,9,7,8,10,13,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,13.3,15.1/rA:34OOOOO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s2s7;s2s3s8;s4s9;s3;s4s5s6;s6;s14;s14;s15;s16;s17s18;s7;s8;s9;s10;s11;s11;s12;s12;s12;s6;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9961889 0.1288115 0.1213580 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= 10440 NPrTT= 53745 LenC2= 8544 LenP2D= 27325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.99D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 205 205 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -933.747666526365 -933.640397177087 0.107269349278 -933.928650144809 -0.288252967722 -933.980999020467 -0.052348875658 -934.039725680627 -0.058726660160 -934.044318468726 -0.004592788099 -934.044925490374 -0.000607021648 -934.044975104311 -0.000049613937 -934.044986975416 -0.000011871105 -934.044799506790 0.000187468626 -934.044799237179 0.000000269612 -934.044799848940 -0.000000611762 -934.044799896065 -0.000000047125 -934.044799933382 -0.000000037317 -934.044799934888 -0.000000001505 -934.044799934929 -0.000000000042 -934.044799934913 0.000000000016 -934.044799935 17 9.297554711429e+02 -4.924748334725e+03 1.690749729559e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907235. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 3.47D+02 1.28D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.18D+02 2.33D+00. 102 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 5.77D-01 1.01D-01. 102 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 2.72D-04 1.59D-03. 81 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 6.34D-08 2.57D-05. 7 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 5.05D-12 1.97D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.21D-15 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 498 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.666 0.952 153.598 -20.496 4.644 99.756 358.013 3.304 310.295 -47.083 11.919 167.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2055.699S 2018-02-12T23:37:53.000+01:00 -18.81052 -18.78798 -18.78049 -18.77902 -18.76075 -14.05490 -10.05828 -10.00873 -9.97068 -9.97054 -9.96933 -9.96366 -9.95987 -9.94138 -9.91578 -9.91398 -9.91052 -9.90714 -9.90532 -1.01875 -0.99846 -0.96093 -0.93876 -0.92068 -0.88139 -0.77732 -0.72178 -0.68883 -0.68240 -0.68028 -0.63848 -0.61003 -0.58426 -0.56659 -0.55296 -0.53816 -0.52121 -0.50066 -0.49158 -0.47502 -0.45709 -0.45140 -0.44143 -0.42692 -0.42622 -0.40675 -0.40457 -0.39648 -0.39179 -0.38722 -0.38027 -0.37696 -0.36546 -0.35370 -0.33939 -0.33670 -0.32455 -0.31590 -0.31277 -0.30923 -0.28904 -0.28723 -0.28131 -0.26404 -0.24020 -0.23445 -0.23171 -0.22987 -0.22241 -0.20216 -0.05018 -0.04306 -0.00057 0.00817 0.01534 0.02244 0.05676 0.06982 0.08439 0.09368 0.09676 0.10007 0.10137 0.11134 0.11466 0.12301 0.12826 0.13052 0.13402 0.13663 0.15141 0.15787 0.16029 0.16933 0.17414 0.17567 0.18434 0.19046 0.19699 0.20291 0.21537 0.21975 0.24256 0.24724 0.25292 0.25471 0.26011 0.26368 0.27562 0.28381 0.28755 0.29123 0.29742 0.29865 0.31356 0.32261 0.32482 0.32708 0.33231 0.34345 0.34723 0.35257 0.35667 0.35898 0.36592 0.37677 0.38600 0.38794 0.39254 0.39526 0.39970 0.41354 0.41895 0.42612 0.43282 0.45309 0.46103 0.46545 0.47476 0.48437 0.48730 0.50512 0.52953 0.55333 0.58385 0.58733 0.60764 0.61777 0.62168 0.64274 0.65579 0.66039 0.68250 0.70166 0.71347 0.74141 0.76181 0.78483 0.78716 0.81285 0.82347 0.83286 0.84574 0.85080 0.87359 0.88587 0.89120 0.90794 0.91484 0.93110 0.94913 0.96187 0.97171 0.99377 1.00697 1.01798 1.02417 1.03003 1.04983 1.08346 1.09684 1.10398 1.11078 1.12916 1.15073 1.16317 1.17582 1.19867 1.24016 1.25205 1.26551 1.30028 1.35559 1.40429 1.44450 1.48014 1.61754 1.68601 1.70857 1.72998 1.81741 22.27771 22.36811 22.37859 22.48073 22.52352 22.53865 22.54148 22.55236 22.59631 22.62293 22.62698 22.66785 22.76490 31.48562 41.47395 41.50900 41.51657 41.53327 41.54974 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.290156 -0.269744 -0.269792 -0.310784 -0.265836 -0.459143 -0.138238 -0.145315 -0.042268 -0.015903 -0.356084 -0.501410 0.263703 0.477008 -0.440948 -0.355581 -0.195143 -0.209592 -0.255788 0.263044 0.267297 0.270108 0.234088 0.262115 0.262482 0.234957 0.240940 0.206764 0.331941 0.223531 0.298327 0.227760 0.227591 0.230072 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O N C C C C C C C C C C C C C -0.290156 -0.269744 -0.269792 -0.310784 -0.265836 -0.127202 0.124806 0.121982 0.227840 0.218185 0.168513 0.181250 0.263703 0.477008 -0.217417 -0.057255 0.032617 0.017999 -0.025716 0.00000 1.01230298e-01 -1.81489570e-01 -5.46254730e-01 2.39665815e+02 9.51911418e-01 1.53598254e+02 -2.04960428e+01 4.64410764e+00 9.97556786e+01 -8.4672 -5.4633 -0.0007 -0.0005 0.0005 5.0552 19.5537 21.5970 26.8685 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0151 20.7650 26.4301 64.5530 74.6478 85.2046 104.5379 119.5934 153.6315 166.6993 197.0778 219.2919 248.4529 269.0605 297.0942 339.4454 346.6403 389.8769 407.9480 431.6811 508.3160 509.3466 556.7673 608.6012 618.1109 644.7648 657.8717 674.5426 695.5674 699.7112 749.0468 766.6964 767.3740 815.6298 828.2005 841.7464 850.6275 857.0409 893.1830 897.1245 914.2477 952.3160 970.9007 972.3274 984.6828 996.4560 1005.7331 1012.2906 1031.3694 1038.1698 1057.8886 1070.2310 1090.1991 1115.1565 1118.4344 1147.5126 1161.1449 1173.2425 1180.2909 1190.0809 1233.5693 1250.7899 1257.6969 1259.1822 1291.9173 1316.6094 1325.7218 1346.1975 1358.8990 1370.0282 1386.4907 1431.0250 1433.9182 1449.0535 1456.3862 1479.6132 1485.7956 1517.3256 1601.6536 1617.4267 1669.9790 2958.4383 3007.9495 3018.0852 3050.4301 3059.3392 3114.8798 3123.2064 3133.5388 3138.6697 3145.7691 3163.5539 3166.1862 3180.6382 3189.3480 3539.8720 4.7920 4.3224 6.1461 7.3798 5.5307 5.1383 2.9917 4.6814 3.8852 1.3388 4.6683 4.1814 4.3690 5.6040 3.2131 6.4917 5.4630 7.2935 2.9199 4.9658 4.5533 2.9196 4.2546 6.1800 6.3043 1.3634 5.1547 7.0747 2.3249 3.7014 5.6839 1.7566 5.3631 2.9616 5.7110 1.2638 3.5781 3.3207 5.7876 6.8069 1.4314 2.8135 2.6144 1.3591 6.1589 1.3060 1.9479 4.3674 2.3420 2.2789 2.3036 1.6676 1.5591 1.2737 2.6793 1.3780 3.5255 1.0519 1.3153 1.1135 1.2071 1.2165 1.9821 1.3453 1.3428 1.5908 1.3923 1.4769 1.5143 2.8079 7.0416 1.1476 2.2887 1.1020 1.0504 1.0523 2.2299 2.2240 5.2569 6.0423 8.6205 1.0358 1.0863 1.0849 1.0587 1.0983 1.0884 1.1018 1.0869 1.1080 1.0935 1.0890 1.0996 1.0992 1.0954 1.0760 0.0010 0.0011 0.0025 0.0181 0.0182 0.0220 0.0193 0.0394 0.0540 0.0219 0.1068 0.1185 0.1589 0.2390 0.1671 0.4407 0.3868 0.6532 0.2863 0.5452 0.6932 0.4463 0.7771 1.3487 1.4191 0.3340 1.3144 1.8966 0.6627 1.0677 1.8790 0.6084 1.8607 1.1608 2.3080 0.5276 1.5254 1.4371 2.7204 3.2278 0.7049 1.5034 1.4520 0.7571 3.5184 0.7640 1.1608 2.6368 1.4678 1.4471 1.5190 1.1254 1.0918 0.9332 1.9746 1.0691 2.8006 0.8531 1.0795 0.9292 1.0822 1.1213 1.8472 1.2567 1.3204 1.6247 1.4418 1.5769 1.6476 3.1052 7.9755 1.3847 2.7726 1.3634 1.3127 1.3573 2.9004 3.0168 7.9455 9.3133 14.1645 5.3415 5.7907 5.8223 5.8042 6.0564 6.2217 6.3324 6.2882 6.4313 6.3756 6.4211 6.4944 6.5518 6.5650 7.9441 0.7856 1.7162 0.1164 3.1852 2.0190 1.4778 2.1071 2.4500 0.4551 0.7330 2.8861 27.9846 0.9266 7.2168 21.4260 4.5235 8.9885 6.1679 0.0055 13.6957 1.7196 31.8349 6.9598 0.3344 4.1560 25.9756 2.5091 23.3702 6.2530 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