Gaussian 09 GINC-KIMIK2122 CBGUSER 000151144 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 233.07376099999988 0 1 AuxInfo=1/0/N:16,9,10,14,15,11,12,13,8,7,5,6,4,3,2,1/E:(4,5)(6,7)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1,16.4/rA:28P4OOO1O1O1NC3CCC3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s2;s1;s3;s8;s8;s7;s11s13;s12s13;s10;s9;s9;s9;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19490.inp" -scrdir="/scratch/" chk=000151144.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151144 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 5 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 16 2 3 4 9 8 10 7 7 13 11 12 17 18 19 16 20 21 14 22 15 23 14 15 24 25 26 27 28 1.6146 1.6184 1.5022 1.7849 1.3689 1.4165 1.2549 1.2547 1.42 1.391 1.3911 1.0939 1.0929 1.0933 1.5138 1.0931 1.0934 1.3949 1.0835 1.395 1.0863 1.3947 1.3949 1.087 1.087 1.0936 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 5 5 6 2 2 11 1 1 1 17 17 18 3 3 3 16 16 20 8 8 14 8 8 15 7 7 14 11 11 13 12 12 13 10 10 10 26 26 27 1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 3 4 9 4 9 9 8 10 6 13 13 11 12 12 17 18 19 18 19 19 16 20 21 20 21 21 14 22 22 15 23 23 14 15 15 13 24 24 13 25 25 26 27 28 27 28 28 105.2636 114.8959 103.1917 114.3828 105.1519 112.8234 125.0597 121.0623 122.0246 118.9841 118.9913 119.7044 119.7365 120.5591 109.9282 111.8484 110.4126 107.7016 108.2554 108.5852 109.0032 109.7602 109.8265 109.4452 109.9058 108.8882 119.7251 122.954 117.3161 119.7127 120.4907 119.7966 120.0511 119.939 120.0099 119.996 118.0152 121.9886 119.9972 117.9544 122.0484 110.9528 110.5871 110.6374 108.8198 108.8306 106.8994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 9 2 4 9 2 2 2 3 3 3 4 4 4 1 1 1 1 1 5 5 6 6 2 2 12 12 2 2 11 11 3 3 3 20 20 20 21 21 21 8 8 22 22 8 8 23 23 7 7 15 15 7 7 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 2 2 3 3 3 9 9 9 9 9 9 9 9 9 8 8 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 8 8 8 10 10 10 17 18 19 17 18 19 17 18 19 11 12 16 20 21 14 15 14 15 14 22 14 22 15 23 15 23 26 27 28 26 27 28 26 27 28 13 24 13 24 13 25 13 25 11 24 11 24 12 25 12 25 -69.986 56.7702 -179.9996 -48.5904 -175.6599 60.0103 -69.8459 49.7461 170.7837 -179.9427 -60.3506 60.6869 54.7478 174.3398 -64.6226 -0.0049 179.9781 179.9962 -60.1464 59.5347 -0.0049 179.9482 179.9905 -0.0564 179.9914 0.8081 0.0086 -179.1747 -179.983 0.0012 -0.0002 179.984 179.8912 -59.2561 58.9914 59.8392 -179.3081 -61.0606 -59.6961 61.1566 179.404 -0.0134 -179.8335 179.2154 -0.6047 -0.0035 179.999 -179.9879 0.0147 179.9628 -0.2244 0.0097 179.8225 -179.9544 0.0429 -0.0012 179.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 168 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 6886 LenP2D= 22260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.75D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00346 0.00586 0.01359 0.01404 0.01862 0.01942 0.02152 0.02156 0.02158 0.02169 0.02181 0.02199 0.02235 0.02370 0.02865 0.05487 0.05649 0.05750 0.05813 0.06300 0.06380 0.07027 0.09493 0.09823 0.10905 0.12366 0.13058 0.13552 0.14546 0.15245 0.15971 0.16001 0.16006 0.16008 0.16015 0.16085 0.16093 0.16377 0.17136 0.21663 0.21919 0.22112 0.23044 0.23570 0.23868 0.25032 0.25072 0.26908 0.27568 0.27874 0.31177 0.34033 0.34231 0.34271 0.34386 0.34417 0.34421 0.34570 0.34819 0.34854 0.35166 0.35215 0.35375 0.35895 0.41057 0.42544 0.42975 0.43985 0.44764 0.46443 0.46889 0.47817 0.48164 0.55092 0.70264 0.80956 0.81498 RFO step: Lambda=-5.58660562D-08. 1 2 3 0.00151532 0.00000221 0.00000000 0.00000172 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 3.36492 3.27250 2.99573 3.50091 2.65801 2.82542 2.44291 2.44483 2.79171 2.68287 2.67942 2.07948 2.07872 2.08060 2.88293 2.09512 2.09013 2.65831 2.06784 2.65333 2.06646 2.66978 2.67266 2.06564 2.06524 2.08962 2.08352 2.08388 1.80167 2.03551 1.69978 1.93834 1.90091 2.05914 2.19217 2.12293 2.16189 2.06178 2.05951 2.15787 2.00936 2.11566 1.89145 1.92500 1.89379 1.91160 1.91445 1.92712 1.84799 1.90828 1.90582 1.94374 1.95244 1.90435 2.07590 2.10062 2.10660 2.08945 2.07682 2.11690 2.08179 2.07685 2.12454 2.08603 2.11397 2.08316 2.07473 2.12335 2.08510 1.91831 1.92810 1.93217 1.89589 1.89586 1.89272 -1.46471 0.66557 2.87268 -0.76945 -2.96370 1.02338 -1.21424 0.87822 2.99117 -3.07755 -0.98509 1.12786 0.97607 3.06853 -1.10171 -0.27500 2.89233 3.05256 -1.13473 0.94766 0.00143 3.13990 -3.14069 -0.00222 -3.12531 0.00459 -0.01096 3.11894 3.12241 -0.01342 0.00587 -3.12996 3.13852 -1.05278 1.04409 1.06596 -3.12534 -1.02848 -1.07034 1.02155 3.11842 0.00722 -3.14055 -3.12264 0.01278 0.00289 -3.14093 3.13858 -0.00523 3.13985 0.00432 0.00147 -3.13406 3.13820 -0.00122 -0.00660 3.13717 0.00007 -0.00013 0.00008 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 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 0.00000 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 0.00039 -0.00040 0.00014 0.00001 -0.00018 -0.00004 0.00005 0.00005 -0.00006 0.00006 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00000 0.00000 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00008 0.00005 0.00014 0.00003 -0.00024 -0.00001 0.00026 -0.00010 0.00004 0.00006 -0.00002 0.00009 -0.00006 -0.00002 0.00007 -0.00012 0.00016 -0.00008 -0.00001 0.00002 0.00003 -0.00011 0.00005 0.00001 0.00000 0.00006 -0.00003 -0.00003 0.00003 -0.00009 0.00006 -0.00003 0.00001 0.00002 -0.00004 0.00010 -0.00006 0.00000 0.00008 -0.00007 -0.00002 0.00000 0.00006 -0.00004 -0.00001 0.00001 -0.00037 -0.00018 -0.00040 0.00129 0.00114 0.00133 -0.00015 0.00007 0.00003 -0.00012 0.00010 0.00006 -0.00014 0.00008 0.00003 0.00084 0.00078 0.00128 0.00137 0.00132 0.00024 0.00024 0.00023 0.00023 -0.00010 -0.00006 -0.00003 0.00002 0.00007 0.00010 0.00001 0.00003 0.00027 0.00021 0.00025 0.00019 0.00013 0.00018 0.00015 0.00009 0.00014 0.00003 -0.00001 -0.00002 -0.00006 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00004 0.00001 0.00004 -0.00003 0.00000 -0.00003 0.00000 0.00007 -0.00017 0.00000 0.00004 0.00003 -0.00004 -0.00003 -0.00003 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00006 0.00001 -0.00002 0.00007 0.00002 0.00010 0.00012 -0.00005 -0.00007 0.00004 -0.00004 0.00000 -0.00002 -0.00006 0.00004 -0.00003 0.00006 0.00001 0.00002 0.00003 0.00000 -0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00004 -0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00000 -0.00005 0.00005 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00019 -0.00019 -0.00015 0.00057 0.00058 0.00050 -0.00001 -0.00010 -0.00010 0.00002 -0.00006 -0.00006 -0.00003 -0.00012 -0.00011 -0.00025 -0.00024 0.00008 0.00007 0.00006 0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00008 0.00001 -0.00009 0.00003 -0.00002 0.00004 0.00000 -0.00007 -0.00006 -0.00007 -0.00010 -0.00009 -0.00011 -0.00005 -0.00004 -0.00005 -0.00004 0.00001 0.00006 0.00011 -0.00006 0.00002 -0.00001 0.00006 0.00001 -0.00004 0.00002 -0.00003 0.00004 -0.00004 0.00003 -0.00005 0.00046 -0.00057 0.00015 0.00005 -0.00015 -0.00009 0.00003 0.00002 -0.00010 0.00006 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00005 0.00000 -0.00001 0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00007 -0.00001 0.00015 0.00001 -0.00017 0.00001 0.00036 0.00002 0.00000 -0.00001 0.00002 0.00005 -0.00007 -0.00004 0.00001 -0.00008 0.00013 -0.00002 0.00000 0.00004 0.00006 -0.00011 0.00002 0.00001 -0.00003 0.00004 -0.00003 -0.00002 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00007 -0.00005 -0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00056 -0.00037 -0.00056 0.00186 0.00172 0.00183 -0.00016 -0.00003 -0.00007 -0.00010 0.00004 0.00000 -0.00017 -0.00004 -0.00008 0.00059 0.00053 0.00137 0.00145 0.00139 0.00025 0.00024 0.00022 0.00021 -0.00008 -0.00013 -0.00002 -0.00007 0.00010 0.00008 0.00005 0.00003 0.00020 0.00015 0.00018 0.00009 0.00004 0.00007 0.00010 0.00006 0.00008 -0.00002 0.00001 0.00003 0.00006 -0.00004 0.00001 -0.00002 0.00003 0.00002 0.00000 0.00003 0.00001 0.00001 -0.00004 0.00000 -0.00005 3.36538 3.27193 2.99588 3.50096 2.65786 2.82533 2.44293 2.44485 2.79162 2.68293 2.67944 2.07946 2.07872 2.08060 2.88291 2.09510 2.09010 2.65826 2.06784 2.65332 2.06647 2.66981 2.67263 2.06564 2.06525 2.08961 2.08352 2.08388 1.80161 2.03558 1.69977 1.93849 1.90092 2.05896 2.19218 2.12329 2.16191 2.06178 2.05950 2.15789 2.00941 2.11559 1.89141 1.92501 1.89371 1.91173 1.91443 1.92713 1.84803 1.90834 1.90571 1.94375 1.95245 1.90432 2.07594 2.10059 2.10659 2.08949 2.07678 2.11691 2.08178 2.07685 2.12455 2.08601 2.11404 2.08311 2.07473 2.12337 2.08508 1.91828 1.92809 1.93221 1.89587 1.89587 1.89272 -1.46527 0.66520 2.87213 -0.76760 -2.96197 1.02521 -1.21440 0.87820 2.99110 -3.07765 -0.98505 1.12785 0.97590 3.06849 -1.10179 -0.27441 2.89286 3.05393 -1.13328 0.94904 0.00168 3.14014 -3.14047 -0.00201 -3.12540 0.00446 -0.01099 3.11886 3.12252 -0.01333 0.00592 -3.12993 3.13872 -1.05262 1.04427 1.06605 -3.12530 -1.02841 -1.07023 1.02161 3.11850 0.00720 -3.14054 -3.12261 0.01283 0.00285 -3.14092 3.13856 -0.00520 3.13987 0.00431 0.00149 -3.13406 3.13821 -0.00126 -0.00660 3.13712 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000016 0.006769 0.001515 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.638251e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 3 5 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 16 2 3 4 9 8 10 7 7 13 11 12 17 18 19 16 20 21 14 22 15 23 14 15 24 25 26 27 28 1.7806 1.7317 1.5853 1.8526 1.4066 1.4951 1.2927 1.2937 1.4773 1.4197 1.4179 1.1004 1.1 1.101 1.5256 1.1087 1.106 1.4067 1.0943 1.4041 1.0935 1.4128 1.4143 1.0931 1.0929 1.1058 1.1025 1.1027 -DE/DX = 0.0001|-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 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 2 2 2 3 3 4 1 1 5 5 6 2 2 11 1 1 1 17 17 18 3 3 3 16 16 20 8 8 14 8 8 15 7 7 14 11 11 13 12 12 13 10 10 10 26 26 27 1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 3 4 9 4 9 9 8 10 6 13 13 11 12 12 17 18 19 18 19 19 16 20 21 20 21 21 14 22 22 15 23 23 14 15 15 13 24 24 13 25 25 26 27 28 27 28 28 103.2283 116.6259 97.39 111.0586 108.9142 117.98 125.602 121.635 123.8674 118.1313 118.0013 123.6371 115.1278 121.2184 108.372 110.2942 108.5059 109.5269 109.6897 110.416 105.8819 109.3362 109.1954 111.3679 111.8664 109.1109 118.9403 120.3567 120.6995 119.7167 118.9931 121.2894 119.2777 118.9948 121.7272 119.5208 121.1218 119.3565 118.8735 121.6588 119.4676 109.9112 110.4717 110.705 108.6264 108.6247 108.4447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 9 2 4 9 2 2 2 3 3 3 4 4 4 1 1 1 1 1 5 5 6 6 2 2 12 12 2 2 11 11 3 3 3 20 20 20 21 21 21 8 8 22 22 8 8 23 23 7 7 15 15 7 7 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 2 2 3 3 3 9 9 9 9 9 9 9 9 9 8 8 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 8 8 8 10 10 10 17 18 19 17 18 19 17 18 19 11 12 16 20 21 14 15 14 15 14 22 14 22 15 23 15 23 26 27 28 26 27 28 26 27 28 13 24 13 24 13 25 13 25 11 24 11 24 12 25 12 -83.9219 38.1343 164.5926 -44.0865 -169.8074 58.6352 -69.5708 50.3185 171.3812 -176.3306 -56.4413 64.6214 55.9247 175.814 -63.1234 -15.7562 165.7182 174.8989 -65.0151 54.2967 0.082 179.9031 -179.9484 -0.1273 -179.0673 0.2627 -0.6282 178.7019 178.9011 -0.7687 0.3365 -179.3334 179.8241 -60.3196 59.822 61.0748 -179.0689 -58.9273 -61.3257 58.5306 178.6722 0.4136 -179.9401 -178.9141 0.7322 0.1654 -179.9619 179.8274 -0.2999 179.9 0.2474 0.084 -179.5686 179.8056 -0.07 -0.3779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 233.07376099999988 AuxInfo=1/0/N:16,9,10,14,15,11,12,13,8,7,5,6,4,3,2,1/E:(4,5)(6,7)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1,16.4/rA:28P4OOO1O1O1NC3CCC3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s2;s1;s3;s8;s8;s7;s11s13;s12s13;s10;s9;s9;s9;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.614600 0.000000 1.618388 2.569424 0.000000 1.502197 2.627854 2.623562 0.000000 7.110513 6.276225 7.123009 7.050754 0.000000 7.506279 6.274997 7.706877 7.723902 2.195223 0.000000 6.631239 5.570771 6.769155 6.746036 1.254893 1.254726 0.000000 2.649525 1.368884 3.238447 3.261872 4.934246 4.933033 4.201887 0.000000 1.784885 2.666101 2.704635 2.742714 8.774512 8.936100 8.181089 4.007010 0.000000 2.644081 3.015798 1.416465 3.933481 7.503861 7.842542 7.037678 3.644032 3.206120 0.000000 2.987772 2.386561 3.247251 3.149173 4.122849 4.721454 3.714530 1.390969 4.674699 3.922870 0.000000 3.913663 2.387037 4.483426 4.569699 4.721739 4.120853 3.713888 1.391070 5.003271 4.597817 2.416075 0.000000 5.247119 4.150751 5.470340 5.456366 2.306118 2.306064 1.420020 2.781867 6.766527 5.772565 2.415808 2.416101 0.000000 4.381992 3.658494 4.503447 4.415886 2.728709 3.570130 2.438256 2.409302 6.062161 5.042785 1.394919 2.789915 1.394673 0.000000 5.058802 3.658771 5.462281 5.519492 3.569561 2.726616 2.437114 2.409281 6.318988 5.583852 2.789728 1.394969 1.394944 2.416000 0.000000 3.933281 4.414127 2.386271 4.992492 7.871036 8.427328 7.575245 4.800612 4.548077 1.513775 4.765606 5.720399 6.466898 5.667101 6.490465 0.000000 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74219 1.22739 0.95296 1.02716 1.03273 0.20574 1.83181 1.83057 1.83394 0.16459 0.16537 0.16418 0.59567 0.57077 0.60982 0.33097 0.25983 0.15404 1.13209 0.85960 0.91297 0.94588 1.02381 1.26555 1.23673 0.23709 0.48999 0.44011 1.13219 0.85957 0.91826 0.95427 1.30781 1.06155 1.12634 0.50517 0.27144 0.35865 1.13256 0.85913 0.95610 1.00324 1.20111 1.14164 1.04225 0.46785 0.44201 0.34331 1.13267 0.85889 0.98522 0.92037 1.33805 1.01438 0.96894 0.42610 0.32594 0.23174 1.13267 0.85889 0.98482 0.92020 1.15675 1.09108 1.07440 0.32658 0.36887 0.29208 1.15952 0.83050 0.89798 0.58209 1.02395 0.98208 0.96646 0.17033 0.26226 0.09527 1.17440 0.81400 0.78208 0.23494 0.77106 0.83408 0.95401 -0.06930 0.13929 -0.04931 1.17403 0.81434 0.71673 0.79372 0.91812 0.95362 0.94678 0.18364 0.24755 0.19314 1.17432 0.81424 0.74860 0.58277 0.97893 0.87556 0.76890 0.15834 0.06012 0.06886 1.17428 0.81406 0.75275 0.53230 0.94611 0.81045 0.90701 0.04837 0.19393 0.12611 1.17430 0.81409 0.74967 0.54412 0.91286 0.82049 0.91786 0.03041 0.22337 0.17079 1.17426 0.81398 0.76891 0.30473 0.81123 0.87673 0.94487 -0.05981 0.13617 -0.16360 1.17436 0.81398 0.75527 0.56850 0.91820 0.78466 0.92378 0.09900 0.19837 0.14844 1.17436 0.81405 0.75720 0.54284 0.94190 0.77697 0.90946 0.12419 0.18118 0.12248 1.17419 0.81433 0.72740 0.67305 0.94268 0.86090 0.93263 0.23277 0.10579 0.20257 0.50130 0.20384 0.50492 0.24360 0.50040 0.21434 0.52408 0.26858 0.52159 0.25178 0.51279 0.16357 0.51338 0.21752 0.50937 0.19683 0.50983 0.19646 0.51130 0.27479 0.51110 0.25182 0.51138 0.25451 -6.6469 0.7491 5.0196 8.3630 -114.1737 -98.8878 -104.9195 -7.0710 -9.4343 -4.0197 -8.1801 7.1058 1.0742 -7.0710 -9.4343 -4.0197 -133.3148 15.8106 24.6736 19.9994 -21.9707 43.1608 46.9126 9.4036 15.8874 8.6107 -5471.3431 -948.5823 -592.2166 -75.1987 -66.4083 -29.9476 -11.6756 -30.2731 -43.5189 -951.3771 -1012.0985 -270.8191 12.2188 -23.9941 -53.9880 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 0 233.07376099999988 AuxInfo=1/0/N:16,9,10,14,15,11,12,13,8,7,5,6,4,3,2,1/E:(4,5)(6,7)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1,16.4/rA:28P4OOO1O1O1NC3CCC3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s2;s1;s3;s8;s8;s7;s11s13;s12s13;s10;s9;s9;s9;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.780638 0.000000 1.731730 2.753326 0.000000 1.585272 2.865992 2.735844 0.000000 7.434473 6.402226 7.813886 7.199439 0.000000 7.793600 6.360993 8.149337 7.993387 2.282320 0.000000 6.930736 5.670450 7.323394 6.954307 1.292731 1.293750 0.000000 2.839923 1.406559 3.565948 3.423783 5.008466 5.006390 4.267204 0.000000 1.852602 2.729726 2.917347 2.949741 8.975461 9.074550 8.345387 4.097237 0.000000 2.819653 3.162519 1.495146 4.127572 8.264074 8.234072 7.601979 3.968845 3.475912 0.000000 3.260286 2.491244 3.939726 3.187343 4.185598 4.812388 3.783313 1.419714 4.840114 4.682607 0.000000 4.076739 2.383814 4.623003 4.825934 4.804076 4.175355 3.774392 1.417889 5.046677 4.629807 2.472382 0.000000 5.484163 4.193527 5.945682 5.617224 2.377916 2.377159 1.477311 2.789895 6.871889 6.254929 2.435846 2.426833 0.000000 4.661285 3.749876 5.188291 4.492418 2.779272 3.652794 2.493951 2.434597 6.226435 5.802738 1.406718 2.835407 1.412784 0.000000 5.266402 3.682985 5.727790 5.772010 3.651925 2.771896 2.491645 2.440411 6.388719 5.764997 2.849761 1.404080 1.414311 2.469363 0.000000 4.073626 4.532896 2.410655 5.107089 8.777072 8.847625 8.214580 5.096510 4.860456 1.525581 5.580446 5.702267 7.000184 6.534860 6.644599 0.000000 2.434775 2.969662 3.848501 3.174051 8.982955 9.072203 8.356027 4.231195 1.100412 4.469033 4.946733 5.131270 6.908092 6.285726 6.431336 5.895788 0.000000 2.460855 2.814825 3.113562 3.843598 9.216571 9.059468 8.459983 4.215843 1.100012 3.165560 5.205869 4.908519 6.987520 6.537337 6.304349 4.603025 1.797255 0.000000 2.437041 3.710016 3.153429 3.225876 9.816159 10.046253 9.260953 5.041503 1.101004 3.801220 5.635853 6.069067 7.794216 7.041283 7.392594 4.985908 1.799868 1.807537 0.000000 3.105035 3.531911 2.135973 4.538721 9.171924 9.024286 8.446725 4.588346 3.117866 1.108688 5.454474 5.187313 7.058512 6.649332 6.435857 2.188406 4.151266 2.582444 3.332904 0.000000 3.020645 2.700878 2.132194 4.384672 7.545033 7.303481 6.773677 3.300031 3.775193 1.106049 4.195063 3.707266 5.445701 5.197530 4.818661 2.192634 4.613319 3.348695 4.364300 1.804296 0.000000 2.882468 2.761202 3.632108 2.350794 4.852190 5.786718 4.670346 2.187058 4.573981 4.679622 1.094253 3.461564 3.434137 2.178987 3.943831 5.524690 4.702895 5.139514 5.209902 5.435478 4.444587 0.000000 4.320242 2.564907 4.823045 5.335604 5.785040 4.853736 4.670221 2.170083 4.927784 4.559736 3.451667 1.093523 3.430825 3.928506 2.182219 5.715672 5.018514 4.569604 5.982370 4.925930 3.573872 4.348756 0.000000 5.316854 4.663369 5.800695 4.855838 2.435310 3.976435 2.692170 3.437023 6.965910 6.553600 2.182480 3.928100 2.169094 1.093091 3.449057 7.156394 7.014508 7.384184 7.693979 7.448782 6.051093 2.530380 5.021368 0.000000 6.228916 4.567928 6.630274 6.828079 3.973613 2.426339 2.689689 3.443566 7.218288 6.492646 3.942230 2.185545 2.171494 3.449412 1.092878 7.329048 7.242012 7.018452 8.251061 7.109953 5.470843 5.036339 2.545628 4.334156 0.000000 4.949492 5.170051 3.388429 6.110165 9.308356 9.151689 8.654948 5.709032 5.538369 2.167758 6.336107 6.085722 7.493576 7.208342 6.995331 1.105779 6.567511 5.086430 5.702468 2.535108 2.542742 6.415243 5.949510 7.891407 7.544698 0.000000 4.288860 4.646898 2.654796 5.095324 8.049179 8.262717 7.584152 4.920448 5.425971 2.172458 5.180501 5.533181 6.471518 5.975213 6.289557 1.102549 6.396197 5.294600 5.625180 3.102496 2.531899 5.135058 5.725401 6.496763 6.995602 1.793645 0.000000 4.343677 5.167546 2.654158 5.221008 9.576253 9.803728 9.095834 5.853081 4.991440 2.175553 6.232165 6.607335 7.864124 7.260010 7.588898 1.102742 6.070416 4.848882 4.871574 2.531872 3.106699 6.001283 6.646575 7.800873 8.329703 1.793782 1.789135 0.000000 0.9002360 0.2051868 0.1943024 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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 6778 LenP2D= 21645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.55D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1120.49198631792 -1120.57192868311 -0.079942365187 -1117.92663436696 2.645294316153 -1120.82759693215 -2.900962565193 -1121.03619805795 -0.208601125796 -1121.04119781485 -0.004999756903 -1121.08956603615 -0.048368221302 -1121.11208646910 -0.022520432955 -1121.11487012286 -0.002783653753 -1121.11514642699 -0.000276304133 -1121.11516561728 -0.000019190291 -1121.11517975100 -0.000014133719 -1121.11520340097 -0.000023649967 -1121.11522591162 -0.000022510648 -1121.11523141283 -0.000005501218 -1121.11520925673 0.000022156106 -1121.11520899572 0.000000261011 -1121.11520917409 -0.000000178371 -1121.11520932213 -0.000000148039 -1121.11520959392 -0.000000271793 -1121.11520959853 -0.000000004609 -1121.11520959865 -0.000000000121 -1121.11520959871 -0.000000000056 -1121.11520959869 0.000000000015 -1121.11520960 24 1.118315822511e+03 -5.155830494731e+03 1.656481904006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378974. IVT= 131886 IEndB= 131886 NGot= 2818572288 MDV= 2646787747 LenX= 2646787747 LenY= 2646750442 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.61509539e+00 2.94717786e-01 1.97486564e+00 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 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.060291602 -0.021865464 0.004787926 0.032214774 -0.016913401 0.061399267 0.000394746 0.043351035 -0.029373524 0.015597017 -0.028612700 -0.082314801 0.006887526 0.022910401 -0.046231514 0.029668471 -0.013590910 0.041527889 0.001154017 0.000334259 -0.000707228 0.005554304 0.001471029 -0.003006208 -0.014071140 -0.011510746 0.020118734 -0.002885723 0.024510911 0.022741297 0.011276672 0.011713506 -0.015250219 0.002673198 -0.005416607 0.012010861 -0.019999351 -0.005349942 0.002464264 -0.006661542 0.005101295 -0.012820512 -0.000057868 -0.007299801 0.015770874 -0.000095144 0.002607003 -0.006778829 0.000456273 -0.004706394 -0.000549041 -0.001745151 0.001183532 0.006069469 -0.002127707 0.002224572 -0.004802435 -0.007492648 -0.003420012 0.007681329 0.006965002 -0.001651173 0.007368005 -0.006089978 -0.001529857 -0.003744904 -0.003247490 -0.002481484 0.003263882 0.006157921 0.001790498 -0.001716901 0.006513302 0.001342349 -0.000297789 -0.000525356 0.003167688 0.006081498 0.005287171 0.002043889 -0.001686992 -0.005509697 0.000596525 -0.002004399 0.082314801 0.018750053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1121.15926829067 -1121.15936325484 -0.000094964174 -1121.15936280825 0.000000446588 -1121.15942707445 -0.000064266194 -1121.15942493314 0.000002141311 -1121.15942741216 -0.000002479027 -1121.15942735768 0.000000054487 -1121.15942755640 -0.000000198729 -1121.15942755891 -0.000000002505 -1121.15942755929 -0.000000000383 -1121.15942755939 -0.000000000094 -1121.15942755939 -0.000000000008 -1121.15942756 12 1.116554138872e+03 -5.054669319097e+03 1.607454574581e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378974. IVT= 131886 IEndB= 131886 NGot= 2818572288 MDV= 2646787747 LenX= 2646787747 LenY= 2646750442 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 -76.518880 -18.829110 -18.810053 -18.795205 -18.795041 -18.765534 -14.206727 -10.006547 -9.980869 -9.974436 -9.947924 -9.943856 -9.942256 -9.939092 -9.934199 -9.909182 -6.489545 -4.707120 -4.705894 -4.703654 -1.103957 -0.998905 -0.958162 -0.948365 -0.903177 -0.818732 -0.744546 -0.720874 -0.713706 -0.704010 -0.646046 -0.597071 -0.588292 -0.569286 -0.536742 -0.506242 -0.488131 -0.464317 -0.463748 -0.456102 -0.445463 -0.429177 -0.424814 -0.420085 -0.417191 -0.409536 -0.400304 -0.393027 -0.384423 -0.373055 -0.360785 -0.345636 -0.344142 -0.334179 -0.323462 -0.305988 -0.273492 -0.266747 -0.264374 -0.257859 -0.256938 -0.252201 -0.238510 -0.233668 -0.133698 -0.070176 -0.063453 -0.043413 -0.025514 0.017057 0.034088 0.052765 0.058538 0.069977 0.077534 0.092761 0.096238 0.108458 0.112542 0.130681 0.134576 0.137995 0.144777 0.154676 0.155856 0.161535 0.165746 0.167096 0.170637 0.190023 0.203838 0.217390 0.220466 0.230123 0.236713 0.241383 0.251544 0.258336 0.275507 0.282012 0.291473 0.300234 0.310043 0.314048 0.323937 0.330697 0.338490 0.341167 0.357440 0.364621 0.378258 0.382413 0.397140 0.402708 0.407118 0.422094 0.440796 0.450601 0.460380 0.479428 0.490502 0.526354 0.534148 0.538994 0.576026 0.586086 0.591055 0.606346 0.625085 0.636765 0.640883 0.675803 0.678289 0.690389 0.699382 0.736801 0.738047 0.778298 0.788383 0.805697 0.819216 0.834076 0.855852 0.865981 0.881577 0.890372 0.897947 0.918775 0.939959 0.944589 0.978766 1.005401 1.033846 1.035538 1.048969 1.060039 1.068743 1.074445 1.085929 1.121499 1.153413 1.187758 1.232019 1.268793 1.330182 1.362784 1.432785 1.498926 1.540059 1.580878 1.736193 1.746499 4.634852 4.688780 4.736244 6.237176 22.227701 22.464565 22.498828 22.526401 22.544520 22.589702 22.601476 22.678530 22.740561 31.347685 41.438838 41.448291 41.469620 41.535486 41.558920 166.601395 106.132932 29.116510 29.117808 29.116851 29.116999 29.118834 22.046904 15.957819 15.960441 15.954698 15.953546 15.954629 15.954429 15.954474 15.954096 15.956550 15.607165 14.673629 14.671563 14.674979 2.492859 2.523575 2.633668 2.816841 2.803106 1.626380 1.890751 1.680591 1.636702 1.531801 2.056093 1.771503 1.557102 1.914652 1.574794 1.740655 2.302248 1.689048 1.676885 1.512443 1.248189 2.264204 1.312507 1.154665 1.316203 1.251717 1.585988 1.587987 1.518971 1.806819 1.283965 1.632901 1.388509 1.577745 1.885062 2.113359 2.105950 1.926155 2.263404 1.798919 2.115881 2.371505 1.754334 2.585576 2.486799 1.682191 2.939860 2.047156 2.586807 2.177876 1.953495 1.433180 2.280488 1.856251 1.715990 1.779258 1.790257 1.329764 1.543589 1.476511 1.650241 1.287233 1.549405 1.392412 1.573304 1.499119 2.100042 1.224035 1.422558 1.320190 1.831172 1.838615 1.311496 1.602747 1.637991 1.442417 1.819438 1.570482 1.457998 1.739189 1.482156 1.522648 1.473370 1.807973 1.344559 1.900148 1.688876 1.749223 1.646281 1.833737 2.599033 1.757455 2.010970 2.502956 2.265334 2.302162 1.960175 2.167974 1.828664 2.428225 2.272221 2.198310 2.172257 2.557578 2.616267 2.469606 3.131169 2.405599 2.387288 2.210764 2.312583 2.634309 2.611671 2.510541 2.457384 2.403795 2.549974 2.746890 2.631338 2.768157 2.230336 2.864224 2.918280 2.484186 2.763744 2.818225 2.841964 2.923996 2.971603 2.893327 2.867229 2.794635 2.855511 2.867924 2.675795 2.620622 2.752334 2.774516 2.709763 2.688803 3.133153 2.611071 2.735088 2.769075 2.825907 4.078819 3.037484 4.748009 4.833143 5.005930 5.408632 5.361496 11.460878 11.483617 11.515109 25.451522 57.409563 57.403917 57.408718 57.396017 57.406758 57.393621 57.382151 57.397711 57.383078 80.066745 105.851103 105.852073 105.848558 105.841428 105.838670 431.458708 1.116554138872D+03 PT2694.800S Sat Sep 2 18:18:39 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P O O O O O N C C C C C C C C C H H H H H H H H H H H H 1.300276 -0.543814 -0.495246 -0.589212 -0.202293 -0.206343 0.029565 0.414756 -0.941658 -0.230642 -0.305367 -0.357951 0.392523 -0.384568 -0.344643 -0.666304 0.294856 0.251479 0.285258 0.207333 0.226631 0.323641 0.269095 0.293806 0.293709 0.213913 0.237086 0.234114 0.00000 -18.76553 -14.20673 -10.00655 -9.98087 -9.97444 -9.94792 -9.94386 -9.94226 -9.93909 -9.93420 -9.90918 -6.48955 -4.70712 -4.70589 -4.70365 -1.10396 -0.99890 -0.95816 -0.94837 -0.90318 -0.81873 -0.74455 -0.72087 -0.71371 -0.70401 -0.64605 -0.59707 -0.58829 -0.56929 -0.53674 -0.50624 -0.48813 -0.46432 -0.46375 -0.45610 -0.44546 -0.42918 -0.42481 -0.42008 -0.41719 -0.40954 -0.40030 -0.39303 -0.38442 -0.37306 -0.36079 -0.34564 -0.34414 -0.33418 -0.32346 -0.30599 -0.27349 -0.26675 -0.26437 -0.25786 -0.25694 -0.25220 -0.23851 -0.23367 -0.13370 -0.07018 -0.06345 -0.04341 -0.02551 0.01706 0.03409 0.05276 0.05854 0.06998 0.07753 0.09276 0.09624 0.10846 0.11254 0.13068 0.13458 0.13800 0.14478 0.15468 0.15586 0.16154 0.16575 0.16710 0.17064 0.19002 0.20384 0.21739 0.22047 0.23012 0.23671 0.24138 0.25154 0.25834 0.27551 0.28201 0.29147 0.30023 0.31004 0.31405 0.32394 0.33070 0.33849 0.34117 0.35744 0.36462 0.37826 0.38241 0.39714 0.40271 0.40712 0.42209 0.44080 0.45060 0.46038 0.47943 0.49050 0.52635 0.53415 0.53899 0.57603 0.58609 0.59106 0.60635 0.62509 0.63676 0.64088 0.67580 0.67829 0.69039 0.69938 0.73680 0.73805 0.77830 0.78838 0.80570 0.81922 0.83408 0.85585 0.86598 0.88158 0.89037 0.89795 0.91878 0.93996 0.94459 0.97877 1.00540 1.03385 1.03554 1.04897 1.06004 1.06874 1.07444 1.08593 1.12150 1.15341 1.18776 1.23202 1.26879 1.33018 1.36278 1.43278 1.49893 1.54006 1.58088 1.73619 1.74650 4.63485 4.68878 4.73624 6.23718 22.22770 22.46456 22.49883 22.52640 22.54452 22.58970 22.60148 22.67853 22.74056 31.34768 41.43884 41.44829 41.46962 41.53549 41.55892 166.60140 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 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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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74229 1.22724 0.95495 1.02608 1.04125 0.31502 1.82867 1.82861 1.83134 0.16578 0.16578 0.16447 0.54539 0.54428 0.58210 0.33902 0.28800 0.13187 1.13236 0.85939 0.93319 0.95372 0.98542 1.24938 1.18556 0.27047 0.50760 0.47074 1.13248 0.85933 0.94019 0.96653 1.28968 1.02642 1.07154 0.51095 0.34749 0.35052 1.13273 0.85903 0.96717 1.01806 1.17750 1.18453 0.94849 0.48544 0.48836 0.33760 1.13276 0.85883 0.99096 0.93036 1.30759 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0.25355 0.50301 0.18814 0.51024 0.22768 0.50572 0.20535 0.50637 0.20447 0.50622 0.28343 0.50744 0.25107 0.50794 0.25641 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 P O O O O O N C C C C C C C C C H H H H H H H H H H H H 1.277868 -0.547816 -0.495119 -0.598915 -0.211980 -0.216801 0.021920 0.378263 -0.897658 -0.225937 -0.298290 -0.353142 0.381347 -0.342544 -0.334013 -0.649640 0.293618 0.266029 0.279628 0.204264 0.232420 0.308848 0.262077 0.288926 0.289164 0.210347 0.241485 0.235651 0.00000 -3.04272467e+00 -5.14938564e-02 1.92794132e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.7338 -0.1309 4.9003 9.1566 -114.7326 -96.6451 -105.1436 -1.2381 -11.2037 0.2389 -9.2255 8.8620 0.3635 -1.2381 -11.2037 0.2389 -171.4767 8.0483 43.6336 10.3835 -24.9275 52.7024 44.1429 6.9790 13.7250 -2.1738 -6077.8782 -902.3612 -733.2948 125.8125 -53.5898 115.3594 -72.0791 -35.8667 -105.3353 -985.3550 -1139.3029 -290.2354 -4.2639 -23.6562 5.2058 0 -1121.1594276 5.433E-9 3.032E-5 -6.858925,6.5886745,0.2702505,-0.9204821,-8.3296659,0.1776421 C01 [X(C9H12N1O5P1)] -3.0427247 -0.0514939 1.9279413 @ -0.000074819 0.000180507 0.000011699 0.000065616 -0.000020168 0.000041550 0.000015543 -0.000132195 0.000030524 0.000021721 -0.000012942 -0.000076584 -0.000003659 0.000004026 0.000011003 -0.000011181 -0.000002247 0.000000626 0.000003255 -0.000002456 0.000009594 -0.000031346 0.000000937 0.000019978 -0.000022076 -0.000026629 0.000005573 0.000008212 -0.000002440 -0.000038634 0.000021734 0.000008080 -0.000005811 0.000001803 -0.000002920 -0.000008219 0.000010354 0.000001165 0.000021357 -0.000019653 -0.000001928 -0.000008446 0.000006453 0.000003617 -0.000006738 0.000000604 -0.000000631 0.000011520 0.000000336 0.000005823 -0.000016999 0.000004945 0.000004134 -0.000007346 0.000003056 0.000003753 -0.000007537 0.000001206 0.000000086 -0.000002982 -0.000003444 -0.000001908 -0.000001417 0.000001378 0.000002484 0.000000252 -0.000003653 -0.000005475 -0.000000034 0.000007502 0.000006713 0.000004777 -0.000001793 -0.000005632 0.000005049 -0.000002232 -0.000005627 0.000001491 -0.000000088 0.000001100 0.000004937 0.000000227 0.000000772 0.000000816 233.07376099999988 AuxInfo=1/0/N:16,9,10,14,15,11,12,13,8,7,5,6,4,3,2,1/E:(4,5)(6,7)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1,16.4/rA:28P4OOO1O1O1NC3CCC3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s2;s1;s3;s8;s8;s7;s11s13;s12s13;s10;s9;s9;s9;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000151144 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H12NO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.07376099999988 0 1 AuxInfo=1/0/N:16,9,10,14,15,11,12,13,8,7,5,6,4,3,2,1/E:(4,5)(6,7)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1,16.4/rA:28P4OOO1O1O1NC3CCC3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s2;s1;s3;s8;s8;s7;s11s13;s12s13;s10;s9;s9;s9;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25997.inp" -scrdir="/scratch/" chk=000151144-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 000151144 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000221 0.000046 0.095616 0.023598 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.417538e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1209.5011493396 192 444 192 64 64 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 28 28 28 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 0 233.07376099999988 AuxInfo=1/0/N:16,9,10,14,15,11,12,13,8,7,5,6,4,3,2,1/E:(4,5)(6,7)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1,16.4/rA:28P4OOO1O1O1NC3CCC3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s2;s1;s3;s8;s8;s7;s11s13;s12s13;s10;s9;s9;s9;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.780638 0.000000 1.731730 2.753325 0.000000 1.585272 2.865992 2.735845 0.000000 7.434474 6.402227 7.813886 7.199439 0.000000 7.793601 6.360994 8.149337 7.993387 2.282320 0.000000 6.930737 5.670451 7.323394 6.954307 1.292730 1.293750 0.000000 2.839923 1.406559 3.565947 3.423783 5.008466 5.006391 4.267205 0.000000 1.852602 2.729726 2.917348 2.949742 8.975462 9.074551 8.345388 4.097237 0.000000 2.819653 3.162519 1.495145 4.127572 8.264075 8.234072 7.601979 3.968844 3.475912 0.000000 3.260286 2.491244 3.939726 3.187343 4.185598 4.812388 3.783313 1.419714 4.840115 4.682607 0.000000 4.076739 2.383815 4.623002 4.825934 4.804077 4.175356 3.774393 1.417889 5.046677 4.629807 2.472381 0.000000 5.484163 4.193527 5.945681 5.617224 2.377917 2.377159 1.477311 2.789895 6.871889 6.254928 2.435846 2.426833 0.000000 4.661285 3.749876 5.188290 4.492418 2.779272 3.652794 2.493951 2.434598 6.226435 5.802738 1.406718 2.835407 1.412785 0.000000 5.266403 3.682986 5.727790 5.772011 3.651926 2.771896 2.491645 2.440411 6.388720 5.764997 2.849761 1.404080 1.414311 2.469364 0.000000 4.073626 4.532895 2.410654 5.107088 8.777071 8.847626 8.214580 5.096510 4.860456 1.525582 5.580446 5.702267 7.000183 6.534860 6.644599 0.000000 2.434775 2.969662 3.848501 3.174051 8.982956 9.072204 8.356028 4.231196 1.100412 4.469033 4.946733 5.131270 6.908092 6.285726 6.431337 5.895788 0.000000 2.460855 2.814825 3.113562 3.843598 9.216571 9.059469 8.459983 4.215843 1.100012 3.165560 5.205870 4.908519 6.987520 6.537337 6.304349 4.603025 1.797255 0.000000 2.437040 3.710015 3.153430 3.225875 9.816159 10.046253 9.260953 5.041502 1.101003 3.801220 5.635853 6.069067 7.794216 7.041282 7.392594 4.985909 1.799868 1.807537 0.000000 3.105035 3.531910 2.135973 4.538721 9.171924 9.024286 8.446725 4.588345 3.117866 1.108687 5.454474 5.187312 7.058511 6.649331 6.435857 2.188406 4.151267 2.582445 3.332904 0.000000 3.020644 2.700878 2.132193 4.384672 7.545033 7.303481 6.773678 3.300031 3.775193 1.106049 4.195063 3.707266 5.445700 5.197529 4.818662 2.192633 4.613319 3.348696 4.364300 1.804296 0.000000 2.882468 2.761202 3.632107 2.350794 4.852191 5.786718 4.670346 2.187058 4.573981 4.679621 1.094253 3.461564 3.434136 2.178987 3.943831 5.524690 4.702895 5.139514 5.209902 5.435477 4.444586 0.000000 4.320242 2.564908 4.823045 5.335605 5.785041 4.853737 4.670222 2.170083 4.927784 4.559736 3.451667 1.093523 3.430825 3.928506 2.182219 5.715672 5.018515 4.569604 5.982369 4.925930 3.573873 4.348756 0.000000 5.316854 4.663369 5.800695 4.855838 2.435310 3.976435 2.692170 3.437024 6.965910 6.553600 2.182480 3.928100 2.169095 1.093091 3.449058 7.156394 7.014508 7.384185 7.693979 7.448781 6.051093 2.530381 5.021369 0.000000 6.228916 4.567928 6.630274 6.828080 3.973613 2.426339 2.689690 3.443566 7.218289 6.492646 3.942229 2.185545 2.171493 3.449412 1.092878 7.329049 7.242012 7.018452 8.251061 7.109953 5.470844 5.036339 2.545629 4.334156 0.000000 4.949492 5.170050 3.388428 6.110164 9.308357 9.151689 8.654948 5.709032 5.538369 2.167758 6.336107 6.085722 7.493575 7.208342 6.995332 1.105779 6.567511 5.086431 5.702468 2.535107 2.542741 6.415242 5.949510 7.891406 7.544698 0.000000 4.288860 4.646899 2.654796 5.095324 8.049178 8.262717 7.584152 4.920448 5.425971 2.172459 5.180501 5.533181 6.471518 5.975213 6.289557 1.102550 6.396197 5.294601 5.625181 3.102496 2.531898 5.135057 5.725401 6.496763 6.995602 1.793645 0.000000 4.343677 5.167546 2.654158 5.221008 9.576253 9.803729 9.095834 5.853080 4.991440 2.175553 6.232165 6.607334 7.864123 7.260010 7.588898 1.102742 6.070416 4.848882 4.871575 2.531872 3.106698 6.001282 6.646575 7.800873 8.329703 1.793781 1.789135 0.000000 C9H12NO5P 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 0 233.07376099999988 AuxInfo=1/0/N:16,9,10,14,15,11,12,13,8,7,5,6,4,3,2,1/E:(4,5)(6,7)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1,16.4/rA:28P4OOO1O1O1NC3CCC3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s2;s1;s3;s8;s8;s7;s11s13;s12s13;s10;s9;s9;s9;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9002360 0.2051868 0.1943024 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= 7750 NPrTT= 39152 LenC2= 6778 LenP2D= 21645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.55D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1120.51712927815 -1120.57219374947 -0.055064471315 -1113.35642653559 7.215767213877 -1120.63743089643 -7.281004360842 -1120.75301192893 -0.115581032494 -1121.05418719474 -0.301175265816 -1121.09456836522 -0.040381170474 -1121.14171503047 -0.047146665255 -1121.14415564817 -0.002440617695 -1121.15801960063 -0.013863952463 -1121.15925491221 -0.001235311580 -1121.15934234384 -0.000087431628 -1121.15937664711 -0.000034303277 -1121.15941728812 -0.000040641007 -1121.15943896846 -0.000021680338 -1121.15938039939 0.000058569065 -1121.15938026211 0.000000137289 -1121.15938010719 0.000000154920 -1121.15938047835 -0.000000371164 -1121.15938104569 -0.000000567336 -1121.15938109492 -0.000000049238 -1121.15938109629 -0.000000001367 -1121.15938109645 -0.000000000155 -1121.15938109650 -0.000000000057 -1121.15938109649 0.000000000009 -1121.15938110 25 1.116554258130e+03 -5.054669199417e+03 1.607454410851e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255503. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.42D-15 1.15D-09 XBig12= 5.58D+02 1.93D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.42D-15 1.15D-09 XBig12= 1.58D+02 2.09D+00. 84 vectors produced by pass 2 Test12= 9.42D-15 1.15D-09 XBig12= 1.15D+00 9.26D-02. 84 vectors produced by pass 3 Test12= 9.42D-15 1.15D-09 XBig12= 6.67D-04 3.79D-03. 63 vectors produced by pass 4 Test12= 9.42D-15 1.15D-09 XBig12= 1.30D-07 3.69D-05. 13 vectors produced by pass 5 Test12= 9.42D-15 1.15D-09 XBig12= 1.86D-11 6.69D-07. 3 vectors produced by pass 6 Test12= 9.42D-15 1.15D-09 XBig12= 5.71D-15 9.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 415 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.606 13.111 116.081 -11.122 17.297 131.022 391.014 37.503 210.415 -25.993 87.404 326.288 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1440.700S Sat Sep 2 18:24:55 2017 -76.51888 -18.82909 -18.81006 -18.79521 -18.79504 -18.76554 -14.20673 -10.00654 -9.98087 -9.97444 -9.94792 -9.94386 -9.94226 -9.93909 -9.93421 -9.90918 -6.48954 -4.70712 -4.70589 -4.70365 -1.10396 -0.99890 -0.95817 -0.94837 -0.90318 -0.81873 -0.74455 -0.72087 -0.71371 -0.70401 -0.64605 -0.59707 -0.58830 -0.56929 -0.53674 -0.50624 -0.48813 -0.46432 -0.46375 -0.45610 -0.44546 -0.42918 -0.42482 -0.42008 -0.41719 -0.40954 -0.40029 -0.39303 -0.38442 -0.37305 -0.36079 -0.34564 -0.34414 -0.33418 -0.32346 -0.30599 -0.27349 -0.26675 -0.26438 -0.25786 -0.25694 -0.25221 -0.23851 -0.23367 -0.13370 -0.07017 -0.06344 -0.04341 -0.02551 0.01706 0.03413 0.05276 0.05853 0.06999 0.07754 0.09276 0.09625 0.10846 0.11254 0.13068 0.13456 0.13799 0.14478 0.15467 0.15584 0.16153 0.16573 0.16709 0.17063 0.19002 0.20384 0.21738 0.22046 0.23012 0.23672 0.24137 0.25153 0.25832 0.27549 0.28201 0.29146 0.30021 0.31006 0.31408 0.32392 0.33071 0.33847 0.34117 0.35744 0.36461 0.37829 0.38243 0.39714 0.40272 0.40710 0.42210 0.44080 0.45059 0.46040 0.47940 0.49061 0.52635 0.53413 0.53900 0.57602 0.58615 0.59106 0.60635 0.62512 0.63680 0.64092 0.67580 0.67831 0.69040 0.69940 0.73680 0.73804 0.77825 0.78838 0.80576 0.81923 0.83406 0.85584 0.86601 0.88161 0.89035 0.89799 0.91875 0.93995 0.94457 0.97876 1.00542 1.03382 1.03557 1.04897 1.06003 1.06875 1.07441 1.08594 1.12149 1.15340 1.18776 1.23202 1.26875 1.33017 1.36278 1.43280 1.49894 1.54004 1.58089 1.73628 1.74649 4.63486 4.68879 4.73624 6.23718 22.22770 22.46456 22.49883 22.52641 22.54452 22.58970 22.60147 22.67853 22.74056 31.34768 41.43883 41.44829 41.46962 41.53550 41.55891 166.60140 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 P O O O O O N C C C C C C C C C H H H H H H H H H H H H 1.278370 -0.548007 -0.495310 -0.599036 -0.211968 -0.216791 0.021922 0.378665 -0.897651 -0.225884 -0.298486 -0.353252 0.381247 -0.342479 -0.334013 -0.649675 0.293617 0.266014 0.279628 0.204254 0.232363 0.308855 0.262063 0.288917 0.289129 0.210357 0.241488 0.235661 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 P O O O O O N C C C C C C C C C 1.278370 -0.548007 -0.495310 -0.599036 -0.211968 -0.216791 0.021922 0.378665 -0.058391 0.210734 0.010369 -0.091189 0.381247 -0.053562 -0.044884 0.037830 0.00000 -3.05365827e+00 7.82433249e-01 1.74348569e+00 2.22606150e+02 1.31114940e+01 1.16081441e+02 -1.11218185e+01 1.72966673e+01 1.31022031e+02 -14.7372 -4.9368 -3.4761 -0.0019 -0.0018 -0.0014 16.0397 27.0622 28.8958 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6137 25.8983 28.5556 60.2790 72.4125 93.1407 97.0329 137.4660 147.3500 178.2040 193.2732 217.0609 246.2239 256.8731 276.4937 309.3774 324.6169 353.0661 392.4947 415.8181 439.4226 494.4425 503.0755 551.0771 618.5030 625.2021 665.5472 666.5444 719.6046 733.2467 777.4442 810.5669 835.4335 838.1130 870.3937 879.0596 933.3833 957.6214 982.6074 996.5431 998.9124 1014.4945 1070.3378 1094.5096 1105.3416 1108.8216 1128.8667 1170.2611 1209.5251 1224.2687 1254.8090 1293.8967 1341.8164 1355.1704 1356.9738 1396.1873 1397.6574 1428.8205 1429.4415 1437.4771 1456.5413 1473.7255 1476.8437 1487.2162 1590.3097 1603.4103 2974.3522 2998.3052 3026.1805 3045.2261 3095.4832 3115.1654 3147.5489 3150.3408 3158.0939 3167.7554 3184.7538 3189.2525 3.8330 2.5003 3.5525 3.9221 6.8985 6.1212 6.5405 3.8092 1.1114 3.8675 8.0350 3.0387 1.4666 3.4855 6.3230 6.4368 8.5122 6.6297 4.8539 3.0462 8.4145 3.5187 7.0015 7.1831 5.9874 7.0867 6.4112 6.0177 6.4331 4.9504 10.0390 1.0905 6.9436 1.2830 1.6462 3.2472 1.5207 1.3745 1.3302 1.3404 2.9782 2.6083 5.9696 3.1577 2.1968 1.2970 1.4113 1.4893 3.3250 6.0987 1.1541 1.2870 1.1830 1.2550 7.1984 1.2350 10.0045 3.8407 1.0549 1.0490 1.0394 1.9838 1.1534 1.0798 7.8351 6.5498 1.0578 1.0369 1.0318 1.1056 1.0981 1.1020 1.1020 1.1024 1.0924 1.0891 1.0951 1.0971 0.0003 0.0010 0.0017 0.0084 0.0213 0.0313 0.0363 0.0424 0.0142 0.0724 0.1768 0.0844 0.0524 0.1355 0.2848 0.3630 0.5285 0.4869 0.4406 0.3103 0.9573 0.5068 1.0440 1.2853 1.3495 1.6321 1.6732 1.5752 1.9627 1.5682 3.5750 0.4221 2.8554 0.5310 0.7348 1.4784 0.7806 0.7426 0.7567 0.7843 1.7509 1.5816 4.0294 2.2288 1.5814 0.9395 1.0597 1.2017 2.8660 5.3857 1.0706 1.2694 1.2549 1.3579 7.8096 1.4185 11.5145 4.6198 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