Gaussian 09 GINC-KIMIK2070 CBGUSER 000298186 EM64L-G09RevD.01 20-Apr-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 366.14252559999983 0 1 AuxInfo=1/0/N:25,23,21,22,16,20,19,17,18,15,14,13,12,24,7,8,6,5,3,4,2,1,11,10,9/E:(3,4)(6,7)(8,9)(10,11)(15,16)(17,18)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,24.1/rA:30FFFFFFFFOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;;;;;s11;s11;s1s12;s2s12;;s3s15s16;s4s14s16;s5s13;s6s13;s7s20;s8s19;s21s22;s9s10s16;s9;s11;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32648.inp" -scrdir="/scratch/" chk=000298186.chk nprocshared=4 mem=3GB #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 000298186 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 19 19 19 19 19 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 9 9 10 11 11 11 12 12 13 13 14 15 16 16 16 19 20 21 22 23 25 25 25 14 15 17 18 19 20 21 22 24 25 24 12 13 26 14 15 19 20 18 17 17 18 24 22 21 23 23 27 28 29 30 1.3337 1.3351 1.3224 1.3226 1.3282 1.3291 1.3282 1.3281 1.3791 1.4543 1.207 1.3894 1.428 1.0223 1.4215 1.4268 1.4117 1.4123 1.3975 1.3951 1.4074 1.4056 1.476 1.4048 1.4035 1.3972 1.3966 1.0948 1.0955 1.0945 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 12 12 13 11 11 14 11 11 19 1 1 12 2 2 12 17 17 18 3 3 15 4 4 14 5 5 13 6 6 13 7 7 20 8 8 19 21 21 22 9 9 10 9 9 9 28 28 29 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 13 26 26 14 15 15 19 20 20 12 18 18 12 17 17 18 24 24 15 16 16 14 16 16 13 22 22 13 21 21 20 23 23 19 23 23 22 27 27 10 16 16 28 29 30 29 30 30 116.0755 124.1673 119.6953 116.1273 124.5518 119.6479 115.7907 121.8884 120.6418 117.4157 120.3412 118.0871 121.5616 119.5649 118.5108 121.9232 116.7617 120.7394 122.4987 119.0722 119.1678 121.7594 119.126 118.6851 122.1863 119.7652 119.4818 120.7531 119.6503 119.5162 120.8333 119.2981 119.0004 121.7006 119.2659 118.9831 121.7476 117.5376 121.2198 121.2425 122.3679 109.164 128.4681 102.2536 109.6419 109.5913 112.0784 112.0729 110.8519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 24 24 24 13 13 26 26 12 12 26 26 11 11 15 15 11 11 14 14 11 11 20 20 11 11 19 19 1 1 12 12 2 2 12 12 18 18 24 24 17 17 24 24 17 17 18 18 5 5 13 13 6 6 13 13 7 7 20 20 8 8 19 19 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 25 25 25 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 18 18 18 18 17 17 17 17 17 17 17 17 18 18 18 18 24 24 24 24 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 10 16 28 29 30 14 15 14 15 19 20 19 20 1 18 1 18 2 17 2 17 5 22 5 22 6 21 6 21 4 16 4 16 3 16 3 16 3 15 3 15 4 14 4 14 9 10 9 10 8 23 8 23 7 23 7 23 22 27 22 27 21 27 21 27 -0.0707 179.9443 179.6373 60.5647 -61.319 -13.365 167.8143 165.4304 -13.3904 -63.201 119.5439 117.9645 -59.2906 -1.586 179.5926 177.2758 -1.5456 -0.4239 179.9565 -179.3452 1.0351 1.5012 -178.4917 178.8408 -1.1521 -2.1203 177.7181 -179.4949 0.3435 1.59 -177.8152 -179.5629 1.0319 0.1239 -179.5985 179.7474 0.0251 179.6703 -0.6076 -0.1645 179.5575 -179.3192 0.0886 0.5125 179.9203 -179.7791 0.237 0.3957 -179.5881 0.489 -178.8368 -179.5181 1.1562 0.0027 -179.6523 -179.8359 0.509 179.8063 -0.2913 -0.5376 179.3648 -179.6154 0.4823 -0.2878 179.8098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 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 30 30 30 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= 12880 NPrTT= 69175 LenC2= 10224 LenP2D= 32670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.21D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00312 0.00407 0.00970 0.01431 0.01645 0.01710 0.01776 0.01822 0.01885 0.01946 0.01960 0.01972 0.01991 0.02005 0.02029 0.02056 0.02065 0.02087 0.02098 0.02104 0.02121 0.02130 0.02310 0.04745 0.06290 0.10189 0.10676 0.15682 0.15982 0.16000 0.16018 0.16036 0.21538 0.21772 0.23232 0.23683 0.24353 0.24769 0.24948 0.24962 0.24970 0.24972 0.24988 0.24995 0.25000 0.25000 0.25019 0.25048 0.25503 0.25752 0.26382 0.34162 0.34214 0.34269 0.34294 0.34625 0.35726 0.37008 0.37977 0.39998 0.40706 0.41117 0.41651 0.42615 0.43339 0.43895 0.44113 0.44437 0.44828 0.45215 0.45476 0.45927 0.47076 0.48306 0.49238 0.56822 0.58533 0.59082 0.59902 0.59930 0.60065 0.60577 0.62034 0.98403 RFO step: Lambda=-2.42890970D-07. 1 2 0.00095188 0.00000053 0.00000133 0.00000132 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 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 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 2.63811 2.64714 2.62491 2.62780 2.63590 2.64547 2.63425 2.63411 2.62360 2.80742 2.36259 2.64416 2.65642 1.93412 2.67775 2.68107 2.67995 2.68132 2.65423 2.64627 2.67828 2.67383 2.83344 2.65809 2.65295 2.65406 2.65275 2.06315 2.07515 2.08372 2.08357 2.01479 2.23016 2.02438 2.02864 2.17918 2.07560 2.02654 2.16548 2.07581 2.03955 2.08357 2.07791 2.12076 2.05188 2.09709 2.13421 2.02931 2.10142 2.15152 2.05883 2.10195 2.12136 2.04376 2.10465 2.13278 2.08511 2.08789 2.10976 2.05861 2.10289 2.12168 2.07771 2.08920 2.11620 2.07166 2.08504 2.12617 2.05170 2.11589 2.11557 2.16851 1.93138 2.18319 1.82429 1.92069 1.92058 1.94312 1.94437 1.90950 0.04773 -3.10876 3.13134 1.04321 -1.06230 -0.50650 2.70339 2.63696 -0.43634 -0.59717 2.62040 2.54254 -0.52307 -0.03608 -3.13065 3.03894 -0.05562 -0.04036 3.10627 -3.11955 0.02708 -0.01314 -3.12303 3.05392 -0.05597 -0.03582 3.10192 -3.10688 0.03086 0.02275 -3.05143 3.11746 0.04328 -0.02802 -3.12082 3.10842 0.01561 -3.12121 -0.02960 0.06536 -3.12621 -3.07106 0.00081 0.02413 3.09600 -2.43710 0.68943 0.75274 -2.40392 0.04821 -3.06633 -3.12514 0.04351 -0.00875 -3.13719 3.13679 0.00836 3.13212 -0.00258 -0.02272 3.12577 -3.11723 0.01747 -0.00289 3.13181 -0.00005 0.00004 -0.00018 -0.00006 -0.00005 0.00002 -0.00004 -0.00004 0.00010 -0.00006 -0.00004 -0.00003 0.00001 -0.00001 0.00002 -0.00006 -0.00005 0.00001 -0.00001 0.00003 0.00003 0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00005 0.00003 0.00001 0.00008 -0.00009 -0.00005 0.00009 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00009 0.00011 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00007 -0.00004 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00006 -0.00003 -0.00003 0.00000 -0.00005 -0.00003 0.00001 0.00005 0.00009 0.00007 0.00022 0.00016 0.00007 0.00006 0.00003 0.00004 0.00004 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00002 0.00004 -0.00006 -0.00009 0.00006 0.00004 0.00001 -0.00005 0.00003 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00008 0.00004 0.00004 -0.00018 0.00018 -0.00001 -0.00017 0.00016 0.00001 0.00005 -0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00004 0.00008 -0.00004 -0.00004 0.00004 -0.00001 0.00004 -0.00001 -0.00003 -0.00003 -0.00005 0.00007 0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00005 -0.00011 0.00002 0.00004 0.00003 -0.00030 -0.00036 -0.00036 -0.00042 0.00045 0.00055 0.00051 0.00061 -0.00016 -0.00008 -0.00010 -0.00002 0.00019 0.00021 0.00014 0.00016 0.00002 0.00011 -0.00008 0.00001 -0.00006 -0.00013 0.00003 -0.00004 -0.00004 -0.00009 -0.00012 -0.00017 -0.00013 -0.00009 -0.00016 -0.00012 -0.00002 -0.00006 -0.00010 -0.00015 0.00016 0.00021 0.00025 0.00030 0.00021 0.00004 0.00013 -0.00005 0.00000 0.00011 -0.00009 0.00002 -0.00009 -0.00003 -0.00002 0.00004 0.00005 0.00001 -0.00001 -0.00004 0.00009 0.00012 -0.00002 0.00002 -0.00005 0.00011 -0.00027 -0.00008 -0.00010 0.00000 -0.00006 -0.00007 0.00021 -0.00014 -0.00007 -0.00008 0.00005 -0.00002 0.00008 -0.00012 -0.00012 -0.00001 -0.00006 0.00001 -0.00007 -0.00003 -0.00014 -0.00001 -0.00002 -0.00003 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00017 0.00000 -0.00007 0.00007 0.00014 -0.00009 -0.00003 -0.00020 0.00009 0.00007 0.00006 0.00000 -0.00009 0.00002 -0.00017 0.00014 0.00005 0.00017 -0.00021 -0.00007 0.00021 -0.00014 0.00001 -0.00004 0.00007 -0.00005 0.00009 -0.00004 0.00000 0.00002 -0.00002 0.00008 -0.00003 -0.00006 0.00003 -0.00002 -0.00002 0.00006 -0.00001 -0.00005 -0.00010 -0.00022 0.00031 -0.00010 0.00000 0.00004 0.00000 0.00002 0.00004 0.00039 0.00004 0.00065 0.00071 0.00064 0.00070 0.00037 0.00055 0.00023 -0.00095 -0.00041 -0.00081 -0.00026 -0.00059 -0.00012 -0.00027 0.00020 0.00035 0.00036 0.00004 0.00005 0.00042 0.00041 -0.00012 -0.00013 -0.00047 -0.00054 0.00005 -0.00002 0.00069 0.00002 0.00022 -0.00045 -0.00004 -0.00005 -0.00005 -0.00007 -0.00017 -0.00016 -0.00031 -0.00030 -0.00028 0.00042 -0.00013 0.00057 0.00001 -0.00035 -0.00014 -0.00050 -0.00022 0.00018 -0.00021 0.00018 -0.00006 0.00004 0.00001 0.00011 0.00004 0.00016 -0.00006 0.00006 0.00030 0.00019 -0.00009 -0.00021 -0.00009 0.00012 -0.00034 -0.00012 -0.00011 -0.00001 -0.00008 -0.00010 0.00022 -0.00013 -0.00001 -0.00010 0.00002 -0.00002 0.00003 -0.00015 -0.00011 0.00003 0.00003 0.00008 0.00015 0.00013 -0.00008 0.00005 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00003 -0.00019 0.00001 -0.00003 0.00002 0.00005 -0.00004 0.00001 -0.00019 0.00004 0.00011 0.00003 0.00002 -0.00007 0.00002 -0.00018 0.00017 -0.00004 0.00021 -0.00016 -0.00025 0.00039 -0.00015 -0.00016 0.00012 0.00008 0.00000 0.00008 -0.00007 -0.00003 0.00004 -0.00002 0.00005 0.00005 -0.00010 -0.00001 0.00002 -0.00002 0.00010 -0.00001 -0.00008 -0.00012 -0.00026 0.00038 -0.00008 0.00000 0.00007 -0.00003 0.00001 0.00003 0.00044 -0.00007 0.00067 0.00075 0.00067 0.00040 0.00001 0.00019 -0.00019 -0.00050 0.00014 -0.00030 0.00035 -0.00074 -0.00020 -0.00037 0.00018 0.00053 0.00057 0.00018 0.00022 0.00044 0.00052 -0.00020 -0.00012 -0.00053 -0.00067 0.00009 -0.00005 0.00065 -0.00007 0.00011 -0.00062 -0.00017 -0.00015 -0.00021 -0.00019 -0.00018 -0.00023 -0.00041 -0.00045 -0.00011 0.00062 0.00013 0.00086 0.00022 -0.00031 -0.00002 -0.00055 -0.00021 0.00028 -0.00030 0.00020 -0.00015 0.00000 0.00000 0.00015 0.00009 0.00017 -0.00006 0.00002 0.00039 0.00031 -0.00011 -0.00019 2.63802 2.64725 2.62456 2.62768 2.63579 2.64547 2.63417 2.63401 2.62382 2.80729 2.36258 2.64406 2.65644 1.93410 2.67777 2.68092 2.67984 2.68135 2.65426 2.64634 2.67843 2.67396 2.83336 2.65813 2.65296 2.65406 2.65276 2.06316 2.07515 2.08374 2.08360 2.01461 2.23018 2.02435 2.02866 2.17922 2.07557 2.02655 2.16528 2.07585 2.03966 2.08361 2.07793 2.12069 2.05190 2.09690 2.13437 2.02928 2.10163 2.15135 2.05859 2.10234 2.12121 2.04360 2.10477 2.13286 2.08510 2.08797 2.10968 2.05858 2.10294 2.12166 2.07775 2.08926 2.11610 2.07166 2.08506 2.12614 2.05180 2.11588 2.11549 2.16838 1.93112 2.18357 1.82420 1.92069 1.92064 1.94309 1.94438 1.90953 0.04818 -3.10884 3.13201 1.04397 -1.06163 -0.50611 2.70340 2.63715 -0.43653 -0.59768 2.62054 2.54225 -0.52272 -0.03682 -3.13084 3.03858 -0.05545 -0.03982 3.10684 -3.11937 0.02729 -0.01270 -3.12251 3.05372 -0.05609 -0.03635 3.10125 -3.10680 0.03081 0.02340 -3.05151 3.11757 0.04267 -0.02819 -3.12097 3.10821 0.01543 -3.12140 -0.02982 0.06495 -3.12666 -3.07118 0.00144 0.02425 3.09687 -2.43688 0.68913 0.75272 -2.40446 0.04799 -3.06605 -3.12543 0.04371 -0.00890 -3.13718 3.13678 0.00850 3.13220 -0.00241 -0.02279 3.12579 -3.11684 0.01778 -0.00300 3.13162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000031 0.003051 0.000952 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.787846e-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 1 2 3 4 5 6 7 8 9 9 10 11 11 11 12 12 13 13 14 15 16 16 16 19 20 21 22 23 25 25 25 14 15 17 18 19 20 21 22 24 25 24 12 13 26 14 15 19 20 18 17 17 18 24 22 21 23 23 27 28 29 30 1.396 1.4008 1.389 1.3906 1.3949 1.3999 1.394 1.3939 1.3883 1.4856 1.2502 1.3992 1.4057 1.0235 1.417 1.4188 1.4182 1.4189 1.4046 1.4003 1.4173 1.4149 1.4994 1.4066 1.4039 1.4045 1.4038 1.0918 1.0981 1.1027 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 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 24 12 12 13 11 11 14 11 11 19 1 1 12 2 2 12 17 17 18 3 3 15 4 4 14 5 5 13 6 6 13 7 7 20 8 8 19 21 21 22 9 9 10 9 9 9 28 28 29 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 13 26 26 14 15 15 19 20 20 12 18 18 12 17 17 18 24 24 15 16 16 14 16 16 13 22 22 13 21 21 20 23 23 19 23 23 22 27 27 10 16 16 28 29 30 29 30 30 115.439 127.7789 115.9885 116.2325 124.8578 118.9232 116.1121 124.0726 118.9352 116.8578 119.3801 119.0557 121.5104 117.564 120.1542 122.2811 116.2711 120.4026 123.2727 117.9625 120.4329 121.5451 117.0988 120.5877 122.1995 119.4679 119.6273 120.8801 117.9494 120.487 121.5632 119.0437 119.7026 121.2494 118.6976 119.4639 121.8205 117.5538 121.2317 121.2132 124.2463 110.66 125.0877 104.5239 110.0474 110.0409 111.3325 111.4043 109.4062 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 25 25 24 24 24 13 13 26 26 12 12 26 26 11 11 15 15 11 11 14 14 11 11 20 20 11 11 19 19 1 1 12 12 2 2 12 12 18 18 24 24 17 17 24 24 17 17 18 18 5 5 13 13 6 6 13 13 7 7 20 20 8 8 19 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 24 24 25 25 25 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 18 18 18 18 17 17 17 17 17 17 17 17 18 18 18 18 24 24 24 24 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 10 16 28 29 30 14 15 14 15 19 20 19 20 1 18 1 18 2 17 2 17 5 22 5 22 6 21 6 21 4 16 4 16 3 16 3 16 3 15 3 15 4 14 4 14 9 10 9 10 8 23 8 23 7 23 7 23 22 27 22 27 21 27 21 2.735 -178.1191 179.4125 59.7718 -60.8654 -29.0205 154.8926 151.0867 -25.0003 -34.2155 150.1376 145.677 -29.9698 -2.0671 -179.3728 174.1187 -3.187 -2.3123 177.9759 -178.7368 1.5514 -0.7529 -178.9366 174.9769 -3.2068 -2.0525 177.7268 -178.0112 1.7681 1.3034 -174.8343 178.6176 2.48 -1.6052 -178.81 178.0993 0.8946 -178.8323 -1.6958 3.7449 -179.1186 -175.9589 0.0467 1.3824 177.388 -139.6356 39.5016 43.1286 -137.7342 2.762 -175.6879 -179.0572 2.4929 -0.5015 -179.7475 179.7247 0.4788 179.4571 -0.1478 -1.3019 179.0933 -178.604 1.001 -0.1656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 366.14252559999983 AuxInfo=1/0/N:25,23,21,22,16,20,19,17,18,15,14,13,12,24,7,8,6,5,3,4,2,1,11,10,9/E:(3,4)(6,7)(8,9)(10,11)(15,16)(17,18)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,24.1/rA:30FFFFFFFFOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;;;;;s11;s11;s1s12;s2s12;;s3s15s16;s4s14s16;s5s13;s6s13;s7s20;s8s19;s21s22;s9s10s16;s9;s11;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.769813 0.000000 5.439207 2.674960 0.000000 2.669447 5.432770 4.698477 0.000000 3.144555 4.715833 6.118135 4.992123 0.000000 4.092862 5.044657 7.086548 6.462734 4.737206 0.000000 5.227005 7.454487 9.446331 7.838654 5.438092 2.708286 0.000000 4.504839 7.240151 8.742523 6.661071 2.707715 5.437761 4.694475 0.000000 4.830929 5.963049 4.160569 2.296388 6.708183 8.275416 9.968628 8.698242 0.000000 5.999859 5.171808 2.682854 4.039398 7.334581 8.727806 10.828270 9.733236 2.267403 0.000000 2.883350 2.773236 4.776915 4.833264 2.826288 2.798909 4.825046 4.840485 6.366205 6.556553 0.000000 2.390540 2.387077 3.660231 3.654901 3.132240 3.832689 5.878703 5.443867 5.001612 5.196904 1.389371 0.000000 2.741751 4.183763 6.093229 5.213321 2.370424 2.370269 3.651704 3.651122 7.083894 7.624542 1.428026 2.489609 0.000000 1.333712 3.642901 4.106932 2.345547 3.291867 4.395459 6.064965 5.308304 4.083296 4.866900 2.488188 1.421461 3.010041 0.000000 3.647710 1.335121 2.342578 4.098075 4.152102 4.871019 7.150930 6.681163 4.773106 4.350725 2.434609 1.426797 3.767152 2.412701 0.000000 3.645899 3.647810 2.354474 2.347276 5.131766 6.446879 8.436540 7.471629 2.327449 2.419114 4.278788 2.890353 5.244627 2.453801 2.448238 0.000000 4.116954 2.346666 1.322373 3.604533 5.021664 6.058299 8.293753 7.566476 3.650252 2.958118 3.721830 2.467183 4.947768 2.784674 1.395060 1.407402 0.000000 2.342373 4.110145 3.607594 1.322642 4.335243 5.688958 7.387182 6.390812 2.686503 3.664934 3.755169 2.460270 4.401355 1.397465 2.775483 1.405573 2.395393 0.000000 2.923016 4.974230 6.659244 5.304713 1.328233 3.632739 4.110214 2.358230 7.245279 7.967457 2.482366 3.200364 1.411717 3.397184 4.457251 5.618187 5.491265 4.674040 0.000000 3.475418 5.136745 7.134274 6.065374 3.632796 1.329114 2.357636 4.108832 8.033659 8.657512 2.467683 3.570591 1.412255 3.987491 4.816031 6.274925 6.003596 5.367708 2.413168 0.000000 4.190151 6.480550 8.433029 6.854584 4.109927 2.361024 1.328217 3.602526 8.974744 9.810080 3.754626 4.800802 2.448696 4.995108 6.115513 7.397324 7.257402 6.349799 2.782050 1.403503 0.000000 3.737812 6.355894 8.037229 6.187067 2.360951 4.109677 3.602659 1.328087 8.274009 9.206837 3.764816 4.532009 2.448343 4.534709 5.838733 6.848235 6.840636 5.772535 1.404758 2.780785 2.388912 0.000000 4.324256 7.027968 8.855457 6.927751 3.646290 3.646781 2.348587 2.347686 9.102861 10.079608 4.289199 5.218434 2.861679 5.248017 6.573034 7.670886 7.644367 6.547403 2.447090 2.446019 1.397225 1.396555 0.000000 4.868090 4.852372 2.808647 2.834755 6.420373 7.861184 9.821145 8.701567 1.379101 1.207019 5.754380 4.366275 6.698214 3.815029 3.796534 1.476023 2.506600 2.526584 6.995206 7.712655 8.800197 8.177768 9.029740 0.000000 6.221149 7.240755 5.141683 3.596239 8.069195 9.695793 11.363000 9.997255 1.454294 2.679915 7.814053 6.443137 8.533669 5.533242 6.120396 3.681995 4.895400 4.138000 8.654801 9.472380 10.388324 9.646166 10.486374 2.404173 0.000000 3.883789 2.458706 4.870943 5.707513 3.536906 2.840240 5.078788 5.501096 7.054690 6.963683 1.022330 2.093514 2.090506 3.387128 2.636687 4.843719 4.024014 4.546964 3.193181 2.815922 4.137578 4.404213 4.809819 6.294132 8.481284 0.000000 5.222694 8.119727 9.926292 7.761082 4.534838 4.535278 2.618364 2.617692 9.981667 11.068495 5.384010 6.292776 3.956493 6.238271 7.656872 8.667553 8.702775 7.493317 3.442201 3.440984 2.176387 2.176021 1.094827 9.992419 11.332628 5.886877 0.000000 6.265450 7.960771 6.057609 3.599232 8.265913 9.929221 11.384476 9.950534 1.997834 3.728365 8.203593 6.877228 8.765189 5.796379 6.759821 4.320720 5.644648 4.450009 8.800994 9.642751 10.442835 9.667373 10.470657 3.254299 1.095493 8.955839 11.244161 0.000000 6.771051 7.436865 5.201405 4.225773 8.782883 9.966541 11.776374 10.776167 2.093588 2.670557 8.208113 6.833847 9.019392 6.019842 6.393475 4.034454 5.118312 4.643396 9.288628 9.883862 10.866526 10.323657 11.087568 2.690568 1.094540 8.800780 11.962225 1.816458 0.000000 6.782867 7.433914 5.206133 4.231876 8.255396 10.296712 11.978345 10.268503 2.092943 2.680835 8.201113 6.828297 8.960071 6.020103 6.391625 4.036124 5.120286 4.644292 8.984708 10.005695 10.932564 10.007091 10.952373 2.695250 1.094524 8.836772 11.806419 1.816385 1.802461 0.000000 0.4183343 0.1116575 0.1023356 -24.32091 -24.31099 -24.30660 -18.80326 -18.76518 -14.08221 -10.03951 -10.03498 -10.03480 -10.03450 -10.03414 -10.02879 -10.02855 -10.02510 -10.02417 -10.01371 -10.00747 -9.95951 -9.95538 -9.94864 -1.19131 -1.19014 -1.18506 -1.18284 -1.17615 -1.17527 -1.16887 -1.16617 -1.03517 -0.95317 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2.428532 2.411312 3.711893 3.701699 2.935590 4.050800 6.116406 5.410632 5.080397 5.201194 1.399228 0.000000 2.916942 4.070416 6.112433 5.370887 2.429623 2.415577 3.723544 3.716676 7.261339 7.686458 1.405715 2.518691 0.000000 1.396026 3.682365 4.179933 2.384513 2.904119 4.868210 6.588152 5.250427 4.279059 4.837952 2.496424 1.417002 3.123078 0.000000 3.690365 1.400804 2.390505 4.165831 3.977333 4.951699 7.263958 6.616223 4.756079 4.405323 2.427121 1.418759 3.735953 2.406330 0.000000 3.725455 3.734728 2.435674 2.436831 4.737452 6.858852 8.911372 7.358449 2.375839 2.442617 4.297113 2.899619 5.312825 2.468362 2.458926 0.000000 4.184760 2.427748 1.389040 3.693915 4.751120 6.270076 8.548649 7.476101 3.595379 3.037602 3.726162 2.469004 4.956056 2.791909 1.400343 1.417287 0.000000 2.413761 4.178230 3.691822 1.390574 3.874151 6.211672 7.985384 6.282378 2.914079 3.633624 3.769494 2.461933 4.507644 1.404559 2.777439 1.414930 2.405400 0.000000 2.886249 4.893805 6.602699 5.229599 1.394856 3.692215 4.189311 2.409252 7.123351 7.962255 2.494189 3.130858 1.418171 3.318873 4.368595 5.520645 5.397600 4.576632 0.000000 3.939621 4.966374 7.242150 6.543360 3.698227 1.399925 2.411268 4.176312 8.576412 8.870680 2.432962 3.721008 1.418894 4.342375 4.857242 6.561820 6.142199 5.744938 2.417154 0.000000 4.696622 6.295860 8.536446 7.389852 4.188320 2.434102 1.393984 3.680676 9.562032 10.069304 3.730410 4.941862 2.463630 5.364892 6.148641 7.703294 7.396694 6.758674 2.795548 1.403880 0.000000 3.840004 6.244029 8.005295 6.246934 2.421571 4.182505 3.682563 1.393912 8.283069 9.277050 3.767635 4.511619 2.457105 4.568399 5.772161 6.836419 6.792509 5.792394 1.406600 2.782602 2.401482 0.000000 4.672909 6.871606 8.898394 7.276652 3.717776 3.724915 2.419894 2.416302 9.451503 10.273492 4.279349 5.288444 2.875201 5.480528 6.560681 7.845188 7.702448 6.799802 2.455872 2.447264 1.404465 1.403774 0.000000 4.975127 4.958195 2.882409 2.945829 6.035521 8.330817 10.383633 8.603060 1.388349 1.250228 5.795154 4.398561 6.798163 3.857069 3.826683 1.499392 2.531355 2.564773 6.925780 8.050017 9.171879 8.201348 9.260693 0.000000 6.568626 7.273917 5.056415 3.999334 7.507852 10.502161 12.301632 9.816498 1.485625 2.747975 7.931220 6.544190 8.744285 5.736196 6.132880 3.749826 4.875125 4.349767 8.583108 10.052198 11.030263 9.709630 10.894356 2.430339 0.000000 3.843073 2.403541 4.854905 5.689839 3.807915 2.458230 4.911790 5.698555 7.081689 6.880325 1.023490 2.064081 2.072546 3.336755 2.595797 4.800089 3.976803 4.497203 3.322746 2.623860 4.000350 4.488148 4.788059 6.265144 8.523666 0.000000 5.582829 7.950674 9.969239 8.145107 4.598840 4.612167 2.675673 2.669965 10.367286 11.289447 5.371044 6.363454 3.966932 6.482539 7.642873 8.858966 8.765811 7.768445 3.447149 3.440395 2.180501 2.179682 1.091773 10.248975 11.787818 5.860606 0.000000 6.802985 7.975451 5.922497 4.221206 7.603421 10.974859 12.578152 9.722648 2.056990 3.810099 8.398078 7.047450 9.071683 6.126410 6.787303 4.431239 5.624090 4.786224 8.744507 10.401161 11.276045 9.768851 11.006418 3.305227 1.098123 9.077903 11.836993 0.000000 6.814800 7.674857 5.433552 4.169509 8.111969 10.739999 12.600671 10.390751 2.132142 2.742333 8.293225 6.904769 9.138884 6.043802 6.516438 4.089000 5.248260 4.640728 9.080967 10.379150 11.382722 10.208964 11.323248 2.718217 1.102658 8.854368 12.223029 1.817332 0.000000 7.293744 7.321596 4.881755 4.865672 8.000288 10.958724 12.870403 10.422736 2.132001 2.724426 8.327456 6.941896 9.230972 6.321399 6.326461 4.113793 4.996916 4.973872 9.113480 10.559115 11.592142 10.294668 11.492938 2.725993 1.102580 8.836216 12.415088 1.818044 1.799846 0.000000 0.4350299 0.1086847 0.0952613 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= 246 246 246 246 246 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 12880 NPrTT= 69175 LenC2= 10148 LenP2D= 32238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.45D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 244 244 244 244 244 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1538.49596603282 -1538.42490309348 0.071062939341 -1538.62111319431 -0.196210100832 -1538.56489317757 0.056220016741 -1538.69844305878 -0.133549881215 -1538.71205696019 -0.013613901406 -1538.71270761084 -0.000650650658 -1538.71298362349 -0.000276012644 -1538.71301024456 -0.000026621075 -1538.71301471367 -0.000004469101 -1538.71318255110 -0.000167837431 -1538.71318608064 -0.000003529544 -1538.71318537572 0.000000704917 -1538.71318622577 -0.000000850045 -1538.71318625558 -0.000000029816 -1538.71318625623 -0.000000000645 -1538.71318625622 0.000000000014 -1538.71318625628 -0.000000000066 -1538.71318626 18 1.533904055642e+03 -8.212327735931e+03 2.848437734892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224530 IEndB= 224530 NGot= 402653184 MDV= 402513155 LenX= 402513155 LenY= 402445114 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09288704e+00 -3.21721501e-01 -1.49243947e-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 9 9 9 9 9 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.037914077 -0.034567398 -0.018539819 0.017581129 0.047160943 0.021388215 -0.033608925 0.039848105 0.019023159 0.011091339 -0.050410825 -0.024368890 -0.036173912 -0.010281978 0.037226368 -0.006284290 0.042005886 -0.033110390 0.037095363 0.012938165 -0.039851341 0.004347754 -0.042996090 0.035271239 0.000619228 -0.007616596 -0.003285895 -0.053671325 0.042254445 0.020337766 0.011204919 -0.005337263 -0.002129638 -0.011013641 0.004086445 0.002733414 0.000588411 0.002669432 0.000759803 -0.026501327 0.032895234 0.017154455 -0.005993686 -0.044309925 -0.019457635 0.000954203 0.003373820 0.001809303 0.028075385 -0.030277067 -0.015328816 0.004208403 0.036999572 0.017981958 0.028381059 0.010609639 -0.032315184 0.002124861 -0.032963836 0.030331441 -0.026162568 -0.011637368 0.030918005 -0.002777209 0.031957729 -0.027343875 0.000244508 0.000070519 -0.000454107 0.041857058 -0.030051380 -0.014621551 0.000791271 -0.005313073 -0.002436513 -0.005399896 0.000610209 -0.001070201 -0.001510436 0.001154538 0.000221603 -0.005730999 -0.003157724 -0.001293107 -0.006178390 0.001453097 -0.002582087 -0.006072365 -0.001167253 0.003032318 0.053671325 0.023198178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1538.75346136520 -1538.75357673670 -0.000115371505 -1538.75356628335 0.000010453355 -1538.75358006830 -0.000013784950 -1538.75364916453 -0.000069096236 -1538.75365067201 -0.000001507482 -1538.75364820165 0.000002470366 -1538.75365190244 -0.000003700796 -1538.75365200200 -0.000000099557 -1538.75365200238 -0.000000000382 -1538.75365200253 -0.000000000146 -1538.75365200254 -0.000000000016 -1538.75365200 12 1.532177227363e+03 -8.134475790253e+03 2.810468358339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224530 IEndB= 224530 NGot= 402653184 MDV= 402513155 LenX= 402513155 LenY= 402445114 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.325978 -24.325880 -24.321480 -24.320706 -24.316300 -24.314664 -24.314641 -24.313317 -18.827330 -18.782100 -14.093639 -10.058085 -10.044964 -10.044163 -10.042048 -10.040994 -10.040067 -10.039884 -10.039359 -10.039164 -10.024450 -10.022250 -9.979439 -9.965150 -9.963107 -1.159939 -1.159337 -1.158640 -1.155409 -1.145427 -1.145248 -1.143661 -1.142237 -1.030362 -0.952698 -0.938635 -0.857163 -0.839829 -0.769340 -0.735301 -0.734065 -0.732373 -0.685661 -0.651869 -0.632907 -0.611718 -0.609222 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5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13100 0.86128 1.02860 0.92057 1.27024 1.30667 1.33676 0.41002 0.43317 0.46072 1.13100 0.86130 1.02823 0.91906 1.39751 1.17936 1.33591 0.47442 0.37838 0.46135 1.13101 0.86127 1.03137 0.91519 1.27864 1.28609 1.34677 0.40808 0.41639 0.46111 1.13101 0.86127 1.03105 0.91497 1.41819 1.18056 1.31318 0.47214 0.37146 0.44676 1.13099 0.86128 1.02880 0.91985 1.19274 1.37798 1.34310 0.37652 0.46147 0.46412 1.13100 0.86130 1.02841 0.91805 1.42713 1.12861 1.35722 0.48538 0.35523 0.47240 1.13100 0.86129 1.02932 0.91718 1.17847 1.37386 1.36051 0.37471 0.46535 0.47589 1.13100 0.86129 1.02947 0.91701 1.43164 1.13155 1.34953 0.49024 0.35327 0.47050 1.13243 0.85925 0.95547 0.89275 1.08779 1.07646 1.24485 0.29060 0.25092 0.46015 1.13256 0.85911 0.97979 0.86316 1.17494 1.18007 1.01177 0.30292 0.34109 0.35975 1.15897 0.83130 0.80656 0.75367 0.93702 0.99633 1.21857 0.09762 0.19385 0.49051 1.17426 0.81411 0.75745 0.30972 0.84071 0.90828 0.86575 -0.03519 0.03633 0.08777 1.17425 0.81415 0.75634 0.30973 0.85514 0.89168 0.86874 -0.02920 -0.01107 0.12314 1.17432 0.81397 0.76524 0.30797 0.82866 0.85027 0.86215 0.03628 0.09340 0.14892 1.17431 0.81396 0.76229 0.33854 0.93165 0.75507 0.85741 0.14578 0.08255 0.16871 1.17420 0.81397 0.74355 0.46866 0.89753 0.88393 0.87023 -0.04785 -0.04820 0.15871 1.17439 0.81390 0.76868 0.33924 0.83019 0.83663 0.85345 0.08072 0.06309 0.13864 1.17439 0.81389 0.76855 0.34778 0.93419 0.75346 0.83022 0.00491 0.06582 0.13732 1.17435 0.81399 0.76756 0.31452 0.76597 0.90657 0.86250 0.03613 0.10231 0.16240 1.17434 0.81398 0.76416 0.34150 0.94981 0.71850 0.86984 0.14305 0.06741 0.17947 1.17441 0.81403 0.77249 0.30675 0.75571 0.90976 0.85503 -0.00394 -0.04428 0.15595 1.17441 0.81401 0.77218 0.31553 0.95190 0.72046 0.84616 -0.07864 0.03890 0.15269 1.17425 0.81419 0.74479 0.55947 0.93275 0.89374 0.83555 0.15652 0.13955 0.23003 1.17455 0.81391 0.79789 0.24629 0.89900 0.80610 0.75935 0.07861 0.06661 0.17745 1.17437 0.81433 0.75337 0.67472 0.69702 0.95161 0.97998 0.06273 0.18999 0.19610 0.48203 0.16145 0.49975 0.20183 0.51219 0.24649 0.50922 0.24319 0.50912 0.24339 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 F F F F F F F F O O N C C C C C C C C C C C C C C H H H H H -0.159020 -0.166523 -0.135924 -0.140572 -0.156846 -0.164723 -0.167563 -0.165502 -0.250659 -0.205164 -0.484404 0.240810 0.247092 0.118811 -0.030274 0.085268 0.101075 0.169465 0.093700 -0.022052 0.304094 0.292394 -0.480832 0.180233 -0.494221 0.356524 0.298414 0.241316 0.247589 0.247493 0.00000 3.26334075e-01 -4.45843610e-01 1.70444969e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8295 -1.1332 0.4332 1.4697 -129.7845 -144.5433 -140.5987 12.8288 2.7572 1.4206 8.5243 -6.2345 -2.2899 12.8288 2.7572 1.4206 -45.6718 -6.3994 34.5358 -1.1075 -157.8328 39.0259 0.0389 0.8370 4.5655 11.5456 -9302.7252 -1879.1654 -583.6999 379.4366 -80.9209 79.3204 -24.1960 -170.0243 -26.4724 -1921.8911 -1771.5823 -433.0779 88.9502 -52.7642 3.1115 0 -1538.753652 9.521E-9 5.394E-5 6.337636,-4.6351736,-1.7024624,9.5378882,2.0498869,1.0561693 C01 [X(C14H5F8N1O2)] 0.3263341 -0.4458436 0.170445 @ -0.000034946 0.000031716 0.000004301 -0.000008973 0.000049809 0.000005564 0.000157645 -0.000075562 -0.000070118 0.000007882 0.000036077 0.000048399 0.000038019 0.000030559 -0.000007652 -0.000006256 0.000012309 -0.000013879 -0.000026495 -0.000026259 0.000011607 0.000001193 0.000044815 0.000008674 -0.000022925 -0.000139001 0.000035258 -0.000009349 -0.000065148 0.000026430 -0.000033852 -0.000005546 0.000044389 -0.000016893 0.000072227 0.000002185 0.000017597 -0.000063206 -0.000023704 0.000035874 -0.000091166 0.000003208 0.000090155 -0.000092337 -0.000057086 -0.000018512 -0.000032423 0.000040900 -0.000204968 0.000123300 0.000087084 -0.000017031 -0.000022896 -0.000081367 -0.000070571 0.000027996 0.000025335 0.000021711 -0.000032040 0.000007004 0.000044857 0.000036156 0.000000562 0.000017072 -0.000046979 -0.000004048 -0.000029682 0.000009765 0.000007507 0.000028935 0.000182073 -0.000116407 0.000043185 0.000041761 0.000005211 -0.000007149 -0.000008474 -0.000011745 0.000000123 -0.000004697 0.000015057 0.000007632 0.000005833 0.000008757 0.000003386 -0.000007400 -0.000005288 -0.000007664 0.000008737 0.000003862 366.14252559999983 AuxInfo=1/0/N:25,23,21,22,16,20,19,17,18,15,14,13,12,24,7,8,6,5,3,4,2,1,11,10,9/E:(3,4)(6,7)(8,9)(10,11)(15,16)(17,18)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,24.1/rA:30FFFFFFFFOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;;;;;s11;s11;s1s12;s2s12;;s3s15s16;s4s14s16;s5s13;s6s13;s7s20;s8s19;s21s22;s9s10s16;s9;s11;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000298186 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H5F8NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.14252559999983 0 1 AuxInfo=1/0/N:25,23,21,22,16,20,19,17,18,15,14,13,12,24,7,8,6,5,3,4,2,1,11,10,9/E:(3,4)(6,7)(8,9)(10,11)(15,16)(17,18)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,24.1/rA:30FFFFFFFFOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;;;;;s11;s11;s1s12;s2s12;;s3s15s16;s4s14s16;s5s13;s6s13;s7s20;s8s19;s21s22;s9s10s16;s9;s11;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1189.inp" -scrdir="/scratch/" chk=000298186-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 000298186 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 19 19 19 19 19 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000195 0.000054 0.041475 0.010344 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.424045e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2253.0765156735 260 620 260 92 92 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 30 30 30 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 0 366.14252559999983 AuxInfo=1/0/N:25,23,21,22,16,20,19,17,18,15,14,13,12,24,7,8,6,5,3,4,2,1,11,10,9/E:(3,4)(6,7)(8,9)(10,11)(15,16)(17,18)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,24.1/rA:30FFFFFFFFOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;;;;;s11;s11;s1s12;s2s12;;s3s15s16;s4s14s16;s5s13;s6s13;s7s20;s8s19;s21s22;s9s10s16;s9;s11;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.835844 0.000000 5.573111 2.755577 0.000000 2.716198 5.566377 4.867650 0.000000 2.797472 4.693619 5.927689 4.508090 0.000000 4.667674 4.822815 7.238398 7.113274 4.841781 0.000000 5.893904 7.281489 9.644117 8.603620 5.581718 2.790916 0.000000 4.485651 7.191587 8.682189 6.542214 2.766136 5.576146 4.835065 0.000000 5.174107 5.967193 4.053797 2.770628 6.078613 9.049024 10.837747 8.464857 0.000000 5.996685 5.331433 2.889064 4.033993 7.143686 8.989517 11.222328 9.758958 2.333278 0.000000 2.902726 2.744189 4.815462 4.880744 2.892366 2.755500 4.843087 4.903322 6.459960 6.560488 0.000000 2.428532 2.411312 3.711892 3.701699 2.935590 4.050800 6.116407 5.410632 5.080396 5.201194 1.399228 0.000000 2.916941 4.070415 6.112433 5.370886 2.429623 2.415577 3.723545 3.716676 7.261338 7.686458 1.405714 2.518691 0.000000 1.396026 3.682366 4.179934 2.384513 2.904119 4.868210 6.588152 5.250427 4.279059 4.837953 2.496424 1.417002 3.123077 0.000000 3.690365 1.400804 2.390505 4.165831 3.977333 4.951699 7.263958 6.616223 4.756079 4.405323 2.427121 1.418758 3.735953 2.406331 0.000000 3.725455 3.734728 2.435674 2.436831 4.737451 6.858851 8.911372 7.358449 2.375839 2.442618 4.297112 2.899618 5.312825 2.468362 2.458926 0.000000 4.184761 2.427748 1.389040 3.693915 4.751119 6.270076 8.548649 7.476101 3.595378 3.037602 3.726162 2.469003 4.956056 2.791909 1.400343 1.417286 0.000000 2.413761 4.178230 3.691822 1.390574 3.874151 6.211671 7.985384 6.282377 2.914079 3.633624 3.769493 2.461932 4.507643 1.404559 2.777439 1.414931 2.405400 0.000000 2.886249 4.893805 6.602699 5.229599 1.394855 3.692215 4.189311 2.409252 7.123350 7.962256 2.494190 3.130858 1.418171 3.318874 4.368595 5.520645 5.397600 4.576632 0.000000 3.939621 4.966373 7.242149 6.543359 3.698227 1.399924 2.411268 4.176313 8.576412 8.870680 2.432962 3.721008 1.418894 4.342375 4.857242 6.561819 6.142199 5.744938 2.417155 0.000000 4.696621 6.295859 8.536446 7.389852 4.188320 2.434102 1.393985 3.680677 9.562031 10.069304 3.730410 4.941861 2.463630 5.364892 6.148641 7.703293 7.396693 6.758673 2.795548 1.403880 0.000000 3.840003 6.244029 8.005295 6.246934 2.421571 4.182504 3.682563 1.393913 8.283069 9.277050 3.767635 4.511619 2.457105 4.568399 5.772161 6.836419 6.792509 5.792394 1.406600 2.782602 2.401481 0.000000 4.672908 6.871606 8.898394 7.276652 3.717776 3.724915 2.419895 2.416302 9.451503 10.273493 4.279349 5.288445 2.875202 5.480528 6.560681 7.845187 7.702448 6.799802 2.455872 2.447264 1.404466 1.403774 0.000000 4.975128 4.958196 2.882409 2.945829 6.035521 8.330816 10.383633 8.603060 1.388349 1.250229 5.795153 4.398561 6.798162 3.857069 3.826683 1.499393 2.531355 2.564773 6.925781 8.050017 9.171879 8.201348 9.260693 0.000000 6.568626 7.273917 5.056415 3.999334 7.507852 10.502161 12.301632 9.816498 1.485625 2.747975 7.931220 6.544190 8.744285 5.736197 6.132880 3.749827 4.875125 4.349767 8.583109 10.052198 11.030263 9.709630 10.894357 2.430339 0.000000 3.843073 2.403541 4.854905 5.689840 3.807915 2.458229 4.911790 5.698555 7.081689 6.880325 1.023491 2.064082 2.072547 3.336756 2.595798 4.800089 3.976803 4.497204 3.322747 2.623860 4.000350 4.488149 4.788060 6.265145 8.523667 0.000000 5.582829 7.950674 9.969239 8.145107 4.598841 4.612167 2.675674 2.669966 10.367285 11.289448 5.371044 6.363454 3.966932 6.482539 7.642873 8.858966 8.765811 7.768445 3.447149 3.440396 2.180502 2.179682 1.091773 10.248975 11.787819 5.860606 0.000000 6.802984 7.975451 5.922496 4.221206 7.603421 10.974858 12.578152 9.722647 2.056990 3.810099 8.398077 7.047449 9.071682 6.126410 6.787302 4.431239 5.624089 4.786224 8.744506 10.401160 11.276044 9.768851 11.006418 3.305226 1.098122 9.077902 11.836993 0.000000 6.814801 7.674858 5.433553 4.169510 8.111969 10.739999 12.600672 10.390751 2.132143 2.742334 8.293225 6.904769 9.138884 6.043803 6.516438 4.089001 5.248260 4.640729 9.080968 10.379150 11.382723 10.208965 11.323249 2.718217 1.102658 8.854369 12.223030 1.817331 0.000000 7.293744 7.321596 4.881755 4.865672 8.000288 10.958723 12.870403 10.422736 2.132001 2.724426 8.327455 6.941895 9.230971 6.321398 6.326461 4.113794 4.996916 4.973872 9.113480 10.559115 11.592141 10.294668 11.492937 2.725993 1.102579 8.836216 12.415087 1.818044 1.799845 0.000000 C14H5F8NO2 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 0 366.14252559999983 AuxInfo=1/0/N:25,23,21,22,16,20,19,17,18,15,14,13,12,24,7,8,6,5,3,4,2,1,11,10,9/E:(3,4)(6,7)(8,9)(10,11)(15,16)(17,18)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,24.1/rA:30FFFFFFFFOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;;;;;;;s11;s11;s1s12;s2s12;;s3s15s16;s4s14s16;s5s13;s6s13;s7s20;s8s19;s21s22;s9s10s16;s9;s11;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4350298 0.1086847 0.0952613 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= 12880 NPrTT= 69175 LenC2= 10148 LenP2D= 32238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.45D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 244 244 244 244 244 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1538.53446129802 -1538.18368555138 0.350775746640 -1538.54744110331 -0.363755551927 -1538.73654631291 -0.189105209603 -1538.74581336116 -0.009267048252 -1538.75297736440 -0.007164003237 -1538.75342567034 -0.000448305944 -1538.75352287935 -0.000097209010 -1538.75355193094 -0.000029051588 -1538.75355975245 -0.000007821503 -1538.75365868431 -0.000098931868 -1538.75366152986 -0.000002845544 -1538.75366019579 0.000001334073 -1538.75366234162 -0.000002145831 -1538.75366241456 -0.000000072939 -1538.75366241689 -0.000000002339 -1538.75366241711 -0.000000000214 -1538.75366241714 -0.000000000030 -1538.75366241717 -0.000000000035 -1538.75366242 19 1.532177277046e+03 -8.134475926568e+03 2.810468471431e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224950 IEndB= 224950 NGot= 402653184 MDV= 402512735 LenX= 402512735 LenY= 402444694 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.66D-14 1.08D-09 XBig12= 7.41D+02 2.10D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.66D-14 1.08D-09 XBig12= 2.02D+02 3.16D+00. 90 vectors produced by pass 2 Test12= 1.66D-14 1.08D-09 XBig12= 9.39D-01 9.16D-02. 90 vectors produced by pass 3 Test12= 1.66D-14 1.08D-09 XBig12= 1.84D-03 5.14D-03. 85 vectors produced by pass 4 Test12= 1.66D-14 1.08D-09 XBig12= 8.68D-07 9.67D-05. 34 vectors produced by pass 5 Test12= 1.66D-14 1.08D-09 XBig12= 1.55D-10 9.57D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.08D-09 XBig12= 4.15D-14 1.83D-08. 1 vectors produced by pass 7 Test12= 1.66D-14 1.08D-09 XBig12= 1.69D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.81D-15 Solved reduced A of dimension 483 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.508 -2.985 167.598 -8.102 -2.014 95.056 525.811 -20.263 379.522 -27.865 -5.307 173.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3407.500S 2018-04-20T21:47:56.000+02:00 -24.32598 -24.32588 -24.32148 -24.32070 -24.31630 -24.31466 -24.31464 -24.31332 -18.82733 -18.78210 -14.09364 -10.05809 -10.04496 -10.04416 -10.04205 -10.04099 -10.04007 -10.03988 -10.03936 -10.03916 -10.02445 -10.02225 -9.97943 -9.96515 -9.96311 -1.15994 -1.15934 -1.15864 -1.15541 -1.14542 -1.14525 -1.14366 -1.14224 -1.03036 -0.95270 -0.93863 -0.85716 -0.83983 -0.76934 -0.73530 -0.73406 -0.73237 -0.68566 -0.65187 -0.63291 -0.61172 -0.60922 -0.56454 -0.56333 -0.55803 -0.53835 -0.52959 -0.52005 -0.51580 -0.50281 -0.49936 -0.49470 -0.49422 -0.47578 -0.46935 -0.46684 -0.46100 -0.45646 -0.44197 -0.44059 -0.43750 -0.43411 -0.42330 -0.41639 -0.41392 -0.40778 -0.40229 -0.39351 -0.38387 -0.38263 -0.37257 -0.37208 -0.37067 -0.36842 -0.36482 -0.36214 -0.35297 -0.35241 -0.33549 -0.32153 -0.31508 -0.28058 -0.27469 -0.25503 -0.25279 -0.25134 -0.22948 -0.11256 -0.08101 -0.07809 -0.07731 -0.06278 -0.04445 -0.04145 -0.00974 -0.00138 0.02737 0.03142 0.04348 0.04570 0.06381 0.07065 0.08355 0.10879 0.11444 0.12209 0.14164 0.14852 0.15610 0.16058 0.16714 0.17879 0.19741 0.20040 0.20575 0.21047 0.21186 0.21733 0.22160 0.22610 0.22800 0.23708 0.24054 0.25912 0.26343 0.28470 0.28841 0.29215 0.29752 0.30227 0.30563 0.31668 0.31802 0.32429 0.32929 0.33300 0.33572 0.34067 0.34956 0.35190 0.35671 0.35974 0.36185 0.37236 0.38116 0.38677 0.40014 0.41173 0.41374 0.41843 0.43274 0.44476 0.46573 0.47559 0.48634 0.49353 0.51103 0.51381 0.51829 0.53259 0.53568 0.53775 0.54239 0.55460 0.56704 0.59366 0.62726 0.64565 0.66372 0.69754 0.71708 0.73134 0.74740 0.75803 0.78466 0.79999 0.81510 0.82043 0.82487 0.83734 0.84340 0.85254 0.86391 0.87055 0.87706 0.88915 0.89920 0.90603 0.91545 0.91839 0.92291 0.93631 0.95232 0.95908 0.97295 0.97953 0.98175 0.99730 1.01087 1.01356 1.02446 1.02755 1.03232 1.04445 1.05757 1.06592 1.07885 1.08560 1.09266 1.11203 1.11605 1.13375 1.15149 1.17812 1.19443 1.23440 1.26483 1.27969 1.32380 1.48483 1.63394 1.69493 1.82710 1.85247 1.89662 1.90578 1.93156 1.93860 1.99093 2.00456 22.14123 22.21968 22.43899 22.45591 22.46796 22.48837 22.49635 22.51774 22.55284 22.57302 22.60007 22.61243 22.69619 22.71520 31.48492 41.47566 41.52728 52.91956 52.92433 52.94472 52.94863 52.95990 52.96571 52.98711 52.99280 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 F F F F F F F F O O N C C C C C C C C C C C C C C H H H H H -0.159018 -0.166526 -0.135930 -0.140586 -0.156829 -0.164723 -0.167562 -0.165505 -0.250662 -0.205140 -0.484406 0.240891 0.247081 0.118838 -0.030335 0.085282 0.101107 0.169493 0.093605 -0.022039 0.304079 0.292433 -0.480825 0.180149 -0.494199 0.356524 0.298411 0.241314 0.247585 0.247490 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 F F F F F F F F O O N C C C C C C C C C C C C C C -0.159018 -0.166526 -0.135930 -0.140586 -0.156829 -0.164723 -0.167562 -0.165505 -0.250662 -0.205140 -0.127882 0.240891 0.247081 0.118838 -0.030335 0.085282 0.101107 0.169493 0.093605 -0.022039 0.304079 0.292433 -0.182414 0.180149 0.242191 0.00000 3.27528929e-01 -4.40899017e-01 1.80781873e-01 3.08507524e+02 -2.98526201e+00 1.67597539e+02 -8.10246625e+00 -2.01383843e+00 9.50563264e+01 -4.8394 -0.0004 0.0007 0.0008 2.7819 7.0194 25.1488 32.2413 39.6872 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1268 32.2157 39.6680 46.9243 68.6586 89.1192 100.1563 118.9979 121.1041 126.7835 154.5852 161.0478 176.9186 194.7236 207.9635 240.0990 245.1746 261.9171 272.3081 278.3892 280.5893 289.2432 299.9574 313.8669 331.0035 376.6798 382.4757 392.7148 416.4783 418.6325 423.9849 464.6463 474.0986 515.6084 529.0432 570.8099 607.3831 619.0317 628.7917 635.1145 665.7533 680.6329 685.6623 705.3235 709.4462 765.2807 788.1125 815.3332 835.7679 893.4218 912.1129 958.5870 1027.0446 1054.7066 1064.9563 1103.5662 1112.3196 1150.6234 1167.8997 1177.1011 1224.3881 1258.8375 1348.9676 1356.8806 1380.2180 1385.3610 1421.9286 1439.5548 1452.5446 1457.0555 1461.0129 1472.5120 1499.1846 1544.1581 1587.4356 1611.3548 1626.8918 1631.0630 1642.6817 3009.1549 3113.1219 3159.2868 3203.6224 3526.0197 8.5325 9.8337 7.3433 8.5507 7.5030 1.5525 2.3561 12.9181 16.2195 14.4600 11.9730 13.4069 9.6738 12.7585 8.0129 5.2600 8.0330 17.6562 8.6410 15.8704 16.0475 17.0307 7.5596 5.8064 10.8444 12.6344 12.2272 11.3293 11.5834 11.7435 12.6755 14.3060 15.3035 2.3176 2.6012 4.2936 8.2180 8.5953 11.5491 11.9484 6.1740 8.9867 11.2412 6.9038 6.9515 10.0429 11.3348 1.5608 8.6166 8.8137 11.1405 10.9022 10.0846 11.2079 11.5791 8.2995 1.2641 1.4691 1.4626 7.9143 8.0462 8.5900 5.9184 10.4086 10.7279 10.2568 1.2179 5.6605 1.0524 5.3206 1.0664 6.1985 3.1638 6.9769 5.6025 5.6367 10.8175 10.6714 11.8075 1.0295 1.1049 1.1050 1.0938 1.0757 0.0032 0.0060 0.0068 0.0111 0.0208 0.0073 0.0139 0.1078 0.1402 0.1369 0.1686 0.2049 0.1784 0.2850 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