Gaussian 09 GINC-KIMIK2025 CBGUSER 000159027 EM64L-G09RevD.01 1-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 114.081 0 1 AuxInfo=1/0/N:8,9,4,6,5,3,7,2,1/CRV:7.3,9.1/rA:22O1NCCCCC3CCHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s2s6;s3;s2;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20615.inp" -scrdir="/scratch/" chk=000159027.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000159027 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 8 8 8 9 9 9 7 5 7 9 4 5 8 10 6 11 12 13 14 7 15 16 17 18 19 20 21 22 1.2341 1.4632 1.3935 1.457 1.5233 1.5251 1.5261 1.0981 1.5167 1.0975 1.0961 1.0972 1.0965 1.5171 1.096 1.0969 1.0951 1.095 1.0953 1.093 1.0938 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 4 4 4 5 5 8 3 3 3 6 6 11 2 2 2 3 3 13 4 4 4 7 7 15 1 1 2 3 3 3 17 17 18 2 2 2 20 20 21 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 9 9 5 8 10 8 10 10 6 11 12 11 12 12 3 13 14 13 14 14 7 15 16 15 16 16 2 6 6 17 18 19 18 19 19 20 21 22 21 22 22 123.482 115.8712 119.6243 108.3381 111.2335 108.9639 110.9176 109.0465 108.3 109.3411 110.3218 110.6386 109.8687 109.4737 107.1698 113.9946 106.6131 108.2319 110.7022 109.4102 107.6587 114.853 109.1234 109.8893 108.1908 107.0137 107.5108 124.094 118.9541 116.8005 110.7123 110.7273 111.4293 107.8531 107.9586 108.0248 111.5965 109.0324 108.6495 108.8946 108.9431 109.7076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 9 9 9 5 5 9 9 5 5 5 7 7 7 5 5 5 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 5 5 5 10 10 10 3 3 3 11 11 11 12 12 12 4 4 15 15 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 3 13 14 3 13 14 1 6 1 6 20 21 22 20 21 22 6 11 12 6 11 12 6 11 12 2 13 14 2 13 14 2 13 14 17 18 19 17 18 19 17 18 19 7 15 16 7 15 16 7 15 16 1 2 1 2 1 2 27.6744 -94.7788 149.6538 -163.9657 73.5811 -41.9864 169.1629 -15.369 1.2174 176.6854 177.4395 57.11 -62.4221 -13.7227 -134.0522 106.4157 61.7227 -59.214 -177.6303 -176.1158 62.9475 -55.4689 -56.7944 -177.7312 63.8525 -49.8857 70.2976 -171.2136 -172.24 -52.0567 66.4321 68.579 -171.2377 -52.7488 60.5015 -179.9258 -59.6652 -178.8438 -59.2712 60.9894 -59.2152 60.3575 -179.3819 -51.3442 -172.9953 69.3525 69.8677 -51.7834 -169.4357 -172.6989 65.65 -52.0022 -156.9852 27.3034 -34.8283 149.4603 80.751 -94.9604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 3240 NPrTT= 16159 LenC2= 3172 LenP2D= 11540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.60D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00289 0.00441 0.00676 0.00833 0.01178 0.02473 0.02778 0.03702 0.04060 0.04334 0.04585 0.05101 0.05423 0.05494 0.05605 0.05805 0.06162 0.07466 0.07650 0.08046 0.08167 0.09799 0.09949 0.10624 0.12114 0.14502 0.15640 0.15808 0.16000 0.16022 0.16169 0.16457 0.17738 0.19306 0.24279 0.24967 0.26259 0.28625 0.28946 0.29899 0.30731 0.30865 0.33914 0.33937 0.34014 0.34039 0.34103 0.34128 0.34145 0.34214 0.34243 0.34285 0.34378 0.34559 0.35438 0.36730 0.37989 0.49756 0.79243 RFO step: Lambda=-1.36492061D-07. 1 2 3 0.00158992 0.00000283 0.00000000 0.00000765 0.00000718 0.00000718 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.40566 2.79944 2.63242 2.78245 2.91765 2.91470 2.91421 2.09803 2.91145 2.09634 2.09134 2.10454 2.09538 2.89745 2.08612 2.09457 2.08844 2.09045 2.09161 2.08024 2.09183 2.09354 2.18357 2.01884 2.07615 1.89600 1.96626 1.88485 1.92736 1.88830 1.89912 1.91847 1.90465 1.92906 1.92365 1.92212 1.86522 1.98493 1.90693 1.88379 1.90427 1.91682 1.86318 2.00660 1.95520 1.92234 1.85620 1.86189 1.85275 2.12676 2.10294 2.05308 1.93238 1.94813 1.93585 1.88097 1.88064 1.88332 1.88644 1.93022 1.93352 1.91064 1.90834 1.89457 0.35346 -1.77868 2.48480 -2.89285 1.25820 -0.76151 3.08169 -0.09019 0.04797 -3.12391 -3.09343 1.09848 -1.00300 -0.04971 -2.14099 2.04072 1.07273 -1.03878 -3.08513 -3.06931 1.10237 -0.94398 -0.97147 -3.08297 1.15386 -0.82972 1.30389 -2.94269 -2.99420 -0.86060 1.17601 1.21227 -2.93731 -0.90070 1.07359 -3.11414 -1.01335 -3.08613 -0.99068 1.11011 -1.01601 1.07944 -3.10295 -0.83686 -2.95849 1.26680 1.26317 -0.85846 -2.91635 -2.96633 1.19523 -0.86266 -2.83494 0.33650 -0.66039 2.51106 1.31170 -1.80004 0.00023 -0.00001 -0.00012 0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00006 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00029 -0.00006 -0.00010 0.00003 0.00007 0.00006 -0.00017 -0.00004 -0.00013 -0.00005 -0.00002 0.00002 -0.00010 -0.00026 -0.00011 -0.00001 -0.00008 -0.00009 -0.00003 -0.00012 -0.00015 0.00004 -0.00022 0.00002 0.00004 0.00003 -0.00003 0.00005 -0.00002 -0.00009 0.00005 -0.00011 -0.00001 -0.00003 0.00004 0.00023 -0.00011 -0.00005 -0.00011 0.00013 0.00007 -0.00006 0.00002 -0.00024 0.00020 -0.00024 0.00010 0.00022 -0.00001 -0.00016 0.00006 0.00007 -0.00001 0.00001 -0.00001 0.00005 -0.00008 0.00003 -0.00007 0.00002 -0.00023 0.00001 0.00024 0.00004 0.00261 0.00264 0.00260 -0.00060 -0.00057 -0.00061 -0.00281 -0.00410 0.00051 -0.00078 0.00445 0.00447 0.00456 0.00144 0.00146 0.00155 -0.00018 -0.00016 0.00001 -0.00021 -0.00018 -0.00002 -0.00012 -0.00010 0.00007 -0.00035 -0.00048 -0.00045 -0.00033 -0.00046 -0.00042 -0.00033 -0.00045 -0.00042 -0.00067 -0.00060 -0.00056 -0.00066 -0.00059 -0.00055 -0.00075 -0.00068 -0.00064 -0.00123 -0.00134 -0.00130 -0.00129 -0.00140 -0.00136 -0.00126 -0.00138 -0.00133 0.00199 0.00326 0.00217 0.00344 0.00230 0.00357 0.00010 0.00002 -0.00018 0.00014 0.00002 -0.00004 0.00012 0.00000 0.00007 0.00005 0.00000 -0.00002 0.00003 -0.00003 0.00006 0.00001 0.00007 0.00006 0.00001 0.00007 0.00007 -0.00010 -0.00003 -0.00007 0.00009 0.00000 0.00002 -0.00007 0.00006 -0.00004 0.00003 0.00005 0.00000 -0.00006 0.00001 -0.00003 0.00003 0.00007 0.00005 -0.00003 -0.00004 -0.00006 0.00000 -0.00002 0.00003 -0.00001 0.00006 -0.00009 0.00002 0.00018 -0.00024 0.00006 0.00004 0.00007 0.00004 -0.00008 -0.00001 -0.00007 0.00001 -0.00004 -0.00004 0.00001 0.00003 0.00003 0.00005 0.00001 0.00000 -0.00002 -0.00005 -0.00007 -0.00033 -0.00011 -0.00026 -0.00003 0.00055 0.00055 0.00057 0.00049 0.00049 0.00051 -0.00017 -0.00021 -0.00022 -0.00008 -0.00012 -0.00013 -0.00008 -0.00012 -0.00013 0.00009 0.00018 0.00013 0.00004 0.00013 0.00007 -0.00002 0.00007 0.00002 0.00024 0.00021 0.00019 0.00029 0.00026 0.00024 0.00030 0.00027 0.00025 0.00008 -0.00001 -0.00006 0.00012 0.00002 -0.00002 0.00015 0.00005 0.00001 0.00027 0.00004 0.00035 0.00012 0.00036 0.00014 0.00039 -0.00004 -0.00028 0.00017 0.00009 0.00003 -0.00005 -0.00004 -0.00006 0.00000 -0.00002 -0.00001 -0.00007 -0.00030 -0.00006 0.00000 -0.00001 -0.00003 -0.00001 -0.00004 -0.00007 -0.00006 -0.00029 -0.00009 0.00009 0.00002 -0.00001 -0.00002 0.00004 -0.00013 0.00008 -0.00006 -0.00002 -0.00009 0.00005 0.00020 -0.00008 0.00002 -0.00005 0.00010 0.00003 -0.00011 0.00002 -0.00027 0.00024 -0.00025 0.00017 0.00013 0.00001 0.00003 -0.00017 0.00012 0.00004 0.00008 0.00003 -0.00003 -0.00009 -0.00004 -0.00006 -0.00002 -0.00027 0.00002 0.00026 0.00006 0.00265 0.00265 0.00260 -0.00062 -0.00062 -0.00067 -0.00313 -0.00420 0.00025 -0.00082 0.00501 0.00503 0.00513 0.00192 0.00194 0.00205 -0.00036 -0.00037 -0.00021 -0.00029 -0.00031 -0.00014 -0.00021 -0.00022 -0.00006 -0.00026 -0.00030 -0.00032 -0.00029 -0.00033 -0.00035 -0.00034 -0.00038 -0.00040 -0.00043 -0.00039 -0.00036 -0.00037 -0.00033 -0.00031 -0.00045 -0.00041 -0.00039 -0.00114 -0.00135 -0.00135 -0.00117 -0.00138 -0.00138 -0.00112 -0.00132 -0.00133 0.00226 0.00331 0.00251 0.00356 0.00266 0.00371 2.40604 2.79940 2.63214 2.78262 2.91774 2.91472 2.91416 2.09799 2.91139 2.09634 2.09132 2.10454 2.09531 2.89715 2.08607 2.09457 2.08842 2.09042 2.09160 2.08019 2.09175 2.09348 2.18328 2.01875 2.07624 1.89602 1.96625 1.88483 1.92740 1.88817 1.89920 1.91841 1.90463 1.92897 1.92370 1.92232 1.86514 1.98494 1.90687 1.88389 1.90429 1.91671 1.86320 2.00633 1.95544 1.92209 1.85637 1.86202 1.85276 2.12679 2.10277 2.05319 1.93242 1.94821 1.93588 1.88094 1.88055 1.88328 1.88638 1.93020 1.93325 1.91066 1.90860 1.89463 0.35611 -1.77603 2.48739 -2.89347 1.25758 -0.76218 3.07856 -0.09439 0.04822 -3.12473 -3.08842 1.10350 -0.99786 -0.04779 -2.13905 2.04277 1.07237 -1.03915 -3.08534 -3.06960 1.10206 -0.94412 -0.97168 -3.08320 1.15380 -0.82998 1.30359 -2.94301 -2.99450 -0.86093 1.17565 1.21193 -2.93769 -0.90110 1.07316 -3.11453 -1.01371 -3.08650 -0.99101 1.10980 -1.01646 1.07903 -3.10334 -0.83801 -2.95985 1.26545 1.26200 -0.85983 -2.91772 -2.96744 1.19390 -0.86399 -2.83269 0.33981 -0.65787 2.51462 1.31436 -1.79633 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000027 0.007042 0.001590 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.039054e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 8 8 8 9 9 9 7 5 7 9 4 5 8 10 6 11 12 13 14 7 15 16 17 18 19 20 21 22 1.273 1.4814 1.393 1.4724 1.544 1.5424 1.5421 1.1102 1.5407 1.1093 1.1067 1.1137 1.1088 1.5333 1.1039 1.1084 1.1052 1.1062 1.1068 1.1008 1.1069 1.1079 -DE/DX = 0.0002|-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 = -0.0001|-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 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 5 5 7 4 4 4 5 5 8 3 3 3 6 6 11 2 2 2 3 3 13 4 4 4 7 7 15 1 1 2 3 3 3 17 17 18 2 2 2 20 20 21 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 9 9 5 8 10 8 10 10 6 11 12 11 12 12 3 13 14 13 14 14 7 15 16 15 16 16 2 6 6 17 18 19 18 19 19 20 21 22 21 22 22 125.1095 115.6712 118.9546 108.6329 112.6583 107.9937 110.4295 108.1914 108.8114 109.9204 109.1281 110.527 110.2171 110.1293 106.8692 113.7278 109.259 107.9333 109.1065 109.8256 106.7523 114.9697 112.0247 110.142 106.3525 106.6783 106.1547 121.8545 120.4898 117.6327 110.7173 111.6198 110.916 107.7717 107.7526 107.9064 108.0849 110.5935 110.7827 109.4715 109.3398 108.5507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 9 9 9 5 5 9 9 5 5 5 7 7 7 5 5 5 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 5 5 5 10 10 10 3 3 3 11 11 11 12 12 12 4 4 15 15 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 3 13 14 3 13 14 1 6 1 6 20 21 22 20 21 22 6 11 12 6 11 12 6 11 12 2 13 14 2 13 14 2 13 14 17 18 19 17 18 19 17 18 19 7 15 16 7 15 16 7 15 16 1 2 1 2 1 20.2516 -101.9107 142.3684 -165.7481 72.0896 -43.6313 176.5678 -5.1676 2.7485 -178.987 -177.2403 62.938 -57.4675 -2.8482 -122.6699 116.9246 61.4628 -59.5175 -176.7647 -175.8585 63.1612 -54.0861 -55.6612 -176.6414 66.1113 -47.5394 74.7072 -168.6039 -171.5553 -49.3087 67.3802 69.4582 -168.2953 -51.6063 61.5122 -178.4271 -58.0606 -176.8223 -56.7617 63.6049 -58.2132 61.8475 -177.786 -47.9488 -169.5092 72.5824 72.3745 -49.1859 -167.0943 -169.958 68.4815 -49.4268 -162.4303 19.2803 -37.8373 143.8733 75.1548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 114.081 AuxInfo=1/0/N:8,9,4,6,5,3,7,2,1/CRV:7.3,9.1/rA:22O1NCCCCC3CCHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s2s6;s3;s2;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322309 0.000000 4.156937 2.506366 0.000000 3.656495 2.853729 1.523324 0.000000 3.653888 1.463229 1.525091 2.471495 0.000000 2.374367 2.479962 2.480215 1.516747 2.908321 0.000000 1.234126 1.393545 2.925558 2.556662 2.516510 1.517141 0.000000 5.619211 3.833694 1.526059 2.516592 2.513290 3.844684 4.387348 0.000000 2.816277 1.456983 3.816377 4.295475 2.474742 3.832762 2.464149 4.984863 0.000000 4.319990 2.827323 1.098136 2.147943 2.150552 2.678659 3.164528 2.141763 4.066351 0.000000 3.893187 3.129986 2.164767 1.097485 2.704556 2.153248 2.893101 2.790809 4.447846 3.063883 0.000000 4.491832 3.895276 2.167722 1.096103 3.438731 2.147194 3.483477 2.735801 5.348894 2.515751 1.765263 0.000000 4.065070 2.064675 2.170898 2.804696 1.097191 3.434795 3.023343 2.706841 2.804614 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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 -18.71482 -14.01986 -9.98115 -9.93322 -9.91538 -9.90952 -9.89399 -9.89133 -9.88884 -0.94788 -0.85705 -0.75344 -0.69286 -0.64826 -0.62233 -0.57912 -0.53481 -0.48364 -0.44655 -0.42403 -0.41163 -0.40522 -0.40312 -0.37058 -0.36009 -0.35318 -0.34653 -0.33789 -0.32963 -0.30166 -0.29635 -0.29060 -0.28028 -0.19513 -0.18626 -0.00437 0.07443 0.07866 0.09169 0.11165 0.11497 0.12797 0.12880 0.13934 0.15612 0.15957 0.17020 0.17222 0.18089 0.18333 0.19580 0.19813 0.20980 0.21931 0.22412 0.23618 0.24866 0.25387 0.26638 0.28288 0.30405 0.32088 0.32511 0.33282 0.33948 0.34666 0.36408 0.38918 0.41025 0.42123 0.42624 0.44222 0.47179 0.48825 0.50230 0.52970 0.54089 0.55820 0.61184 0.67216 0.71801 0.72269 0.80806 0.83413 0.85688 0.87089 0.90734 0.91313 0.96285 0.96858 0.98076 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6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13244 0.85926 0.96849 0.84162 1.08209 1.29002 1.03581 0.23150 0.43643 0.38152 1.15917 0.83112 0.82166 0.66735 0.94750 0.95758 1.18575 0.05374 0.05861 0.43259 1.17426 0.81415 0.72544 0.52619 0.86624 0.86749 0.91068 -0.02319 0.01940 0.14161 1.17424 0.81422 0.72340 0.61235 0.88744 0.89072 0.90941 0.11347 0.13164 0.18453 1.17429 0.81419 0.73454 0.62170 0.78468 0.92339 0.94575 0.03286 0.14697 0.22623 1.17420 0.81415 0.72732 0.61653 0.87640 0.90339 0.92850 0.05746 0.18961 0.21846 1.17450 0.81415 0.79009 0.23449 0.89370 0.86857 0.74067 0.06090 0.09037 0.16498 1.17421 0.81430 0.72507 0.70019 0.88015 0.92400 0.92209 0.14746 0.22539 0.22214 1.17420 0.81435 0.73527 0.68573 0.90942 0.85153 0.95116 0.17271 0.13590 0.20058 0.52037 0.25278 0.51741 0.27178 0.51901 0.25930 0.51933 0.26348 0.52022 0.26286 0.51324 0.24312 0.51337 0.25280 0.51443 0.26169 0.51540 0.26893 0.51425 0.27186 0.50729 0.21595 0.51684 0.26065 0.51700 0.25984 -3.8997 1.9941 0.1023 4.3812 -64.7971 -52.5073 -54.3744 6.2692 -0.1156 -0.2254 -7.5708 4.7189 2.8519 6.2692 -0.1156 -0.2254 -11.1577 -4.3234 0.4303 3.3984 13.2110 3.0129 4.5639 -2.6075 1.9287 0.0279 -1155.1678 -539.7712 -101.4085 39.5671 -3.8965 -3.8254 8.2965 -1.0247 -1.6611 -276.3022 -197.2877 -105.1846 0.0255 -4.4089 -4.7047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,9,4,6,5,3,7,2,1/CRV:7.3,9.1/rA:22O1NCCCCC3CCHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s2s6;s3;s2;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330854 0.000000 4.216952 2.532266 0.000000 3.752561 2.868293 1.543953 0.000000 3.709726 1.481399 1.542392 2.506887 0.000000 2.439706 2.504520 2.525549 1.540673 2.962047 0.000000 1.273018 1.393016 2.949897 2.592097 2.551230 1.533262 0.000000 5.712730 3.869109 1.542132 2.568352 2.533308 3.914932 4.439855 0.000000 2.785970 1.472407 3.859312 4.324134 2.500472 3.865224 2.468685 5.032329 0.000000 4.313364 2.850187 1.110230 2.162277 2.163512 2.702698 3.142601 2.171392 4.111592 0.000000 4.037538 3.128546 2.176442 1.109335 2.727956 2.187595 2.958191 2.834544 4.453717 3.080178 0.000000 4.600215 3.927246 2.192450 1.106687 3.480621 2.184485 3.529107 2.783926 5.395230 2.545250 1.779861 0.000000 4.235837 2.126771 2.178017 2.863001 1.113676 3.537617 3.149686 2.681767 2.862069 3.077656 2.636710 3.833138 0.000000 4.391538 2.106085 2.183702 3.469452 1.108826 3.886406 3.346797 2.837700 2.627230 2.442226 3.785096 4.335676 1.783715 0.000000 2.586508 3.310257 3.497075 2.206342 3.892694 1.103928 2.126651 4.758088 4.535403 3.764449 2.490915 2.607966 4.279732 4.884701 0.000000 2.823173 3.079487 2.877548 2.185932 3.523572 1.108400 2.134228 4.260397 4.376131 2.609495 3.097521 2.461858 4.308245 4.250412 1.768642 0.000000 6.308334 4.707089 2.192110 2.843188 3.499907 4.230319 5.052512 1.105153 5.970103 2.505507 3.237088 2.608921 3.729781 3.820875 4.994386 4.403447 0.000000 6.266533 4.206578 2.204311 3.534330 2.776301 4.725566 5.017434 1.106221 5.151202 2.543172 3.834004 3.817725 2.962975 2.632808 5.659944 4.983716 1.786445 0.000000 5.987037 4.149279 2.195895 2.819871 2.821034 4.261199 4.739645 1.106831 5.237569 3.100503 2.635921 3.099237 2.512534 3.275745 4.944950 4.831632 1.786721 1.789333 0.000000 2.267610 2.094298 4.618864 4.816599 3.420551 4.024281 2.495111 5.922369 1.100815 4.791427 4.958880 5.860627 3.799069 3.659095 4.508283 4.478826 6.792767 6.134555 6.135340 0.000000 3.562546 2.130701 4.131218 4.897550 2.804482 4.516250 3.217922 5.205936 1.106947 4.175315 5.176190 5.909499 3.332153 2.479702 5.321342 4.829587 6.139607 5.107873 5.556366 1.802637 0.000000 3.531359 2.133754 4.256976 4.714727 2.766658 4.486195 3.186358 5.206949 1.107852 4.731381 4.596262 5.816372 2.686528 2.905101 5.065510 5.168993 6.228677 5.297914 5.195982 1.801910 1.798046 0.000000 2.6714878 1.2498321 0.8929711 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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3240 NPrTT= 16159 LenC2= 3165 LenP2D= 11499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.00D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 115 115 115 115 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -403.744364124869 -403.712440162348 0.031923962521 -403.906201435695 -0.193761273347 -403.877988805499 0.028212630196 -403.965357034203 -0.087368228704 -403.993388801348 -0.028031767145 -403.993803300181 -0.000414498833 -403.993844636562 -0.000041336381 -403.993845342953 -0.000000706390 -403.993838584705 0.000006758248 -403.993838654054 -0.000000069350 -403.993838642054 0.000000012000 -403.993838737398 -0.000000095344 -403.993838740771 -0.000000003373 -403.993838740803 -0.000000000032 -403.993838740808 -0.000000000005 -403.993838741 16 4.024808374897e+02 -1.900997849847e+03 6.145647092864e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24077546. IVT= 60354 IEndB= 60354 NGot= 939524096 MDV= 916435452 LenX= 916435452 LenY= 916421555 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53427973e+00 7.84523757e-01 4.02550922e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.052310920 -0.004775007 -0.002604253 0.009082347 -0.013892130 0.007477477 -0.005458809 -0.000182965 -0.006819714 -0.002255105 -0.002896773 0.004364174 0.001707036 0.002767122 0.002523168 -0.003336887 -0.005719667 -0.005276467 -0.039520303 0.006604503 0.004715674 -0.001354937 0.003839977 0.002208895 -0.001109821 0.000353061 -0.001221229 0.002321103 -0.000944892 0.006906666 -0.001494159 0.001822804 -0.007055507 -0.005676753 -0.004524649 0.000580429 -0.008193671 0.003515498 -0.009321181 -0.001101195 0.007142432 0.002887587 0.006800961 -0.003432579 0.000242368 0.000852387 -0.002764444 0.006534752 -0.004268710 -0.004291870 0.001829845 -0.003806441 0.006619880 0.002251686 -0.000622178 0.000474657 -0.007032062 0.002755692 -0.005729256 0.000023418 -0.000748850 0.007538490 0.004161575 0.003117374 0.008475809 -0.007377302 0.052310920 0.009414629 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -404.000596399706 -404.000644294189 -0.000047894483 -404.000643363593 0.000000930596 -404.000660289958 -0.000016926364 -404.000660406098 -0.000000116141 -404.000660363404 0.000000042695 -404.000660493150 -0.000000129747 -404.000660497880 -0.000000004730 -404.000660498088 -0.000000000208 -404.000660498105 -0.000000000017 -404.000660498111 -0.000000000006 -404.000660498 11 4.019437617279e+02 -1.889258901050e+03 6.090442087554e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24076671. IVT= 60354 IEndB= 60354 NGot= 939524096 MDV= 916435452 LenX= 916435452 LenY= 916421555 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= 6786 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 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 -18.714393 -14.025783 -9.985547 -9.939113 -9.917131 -9.916218 -9.902084 -9.900779 -9.895180 -0.929786 -0.847254 -0.746718 -0.689717 -0.643151 -0.620893 -0.580076 -0.532245 -0.479289 -0.444479 -0.422995 -0.406608 -0.400852 -0.399209 -0.369325 -0.359401 -0.350957 -0.342554 -0.335107 -0.328896 -0.298134 -0.294719 -0.289481 -0.282709 -0.195277 -0.185946 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13251 0.85921 0.96993 0.86223 1.04384 1.29238 1.04332 0.24140 0.45624 0.39696 1.15921 0.83111 0.82234 0.67944 0.94267 0.95606 1.17522 0.07551 0.06052 0.42783 1.17432 0.81418 0.72386 0.54476 0.85781 0.85662 0.90462 -0.01363 0.01897 0.15093 1.17429 0.81424 0.72205 0.63116 0.87603 0.88248 0.90335 0.11277 0.12646 0.17804 1.17435 0.81422 0.73275 0.63434 0.77434 0.91344 0.93912 0.03450 0.14408 0.21796 1.17425 0.81418 0.72576 0.63649 0.86573 0.89360 0.92456 0.05901 0.18382 0.21554 1.17458 0.81418 0.79047 0.25509 0.88021 0.85944 0.73105 0.05037 0.08393 0.17555 1.17425 0.81432 0.72348 0.71163 0.87295 0.91758 0.91564 0.14875 0.22464 0.22177 1.17424 0.81437 0.73270 0.69842 0.89910 0.85236 0.94049 0.17027 0.13829 0.20427 0.51558 0.26530 0.51242 0.28280 0.51400 0.26951 0.51242 0.27671 0.51507 0.26797 0.50880 0.24430 0.50808 0.26079 0.51036 0.26759 0.51045 0.27510 0.50973 0.27950 0.50223 0.21597 0.51133 0.26608 0.51121 0.26905 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 O N C C C C C C C H H H H H H H H H H H H H -0.298025 -0.129923 -0.032430 -0.420871 -0.379080 -0.492949 0.185140 -0.725018 -0.624509 0.219123 0.204782 0.216485 0.210874 0.216965 0.246907 0.231123 0.222047 0.214448 0.210769 0.281807 0.222595 0.219738 0.00000 -1.63763369e+00 7.47966350e-01 -8.86379959e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1624 1.9011 -0.2253 4.5816 -65.3683 -52.1129 -54.7368 5.9691 -1.2151 -0.0259 -7.9623 5.2931 2.6692 5.9691 -1.2151 -0.0259 -16.0825 -4.8968 -2.1631 3.7860 13.1756 -1.7312 4.0694 -2.5771 0.4774 1.0703 -1194.1307 -544.9923 -104.1251 39.2527 -22.6709 -4.0242 12.2041 -8.8680 3.8253 -281.5062 -204.2983 -106.3399 4.1854 -8.7215 -4.2425 0 -404.0006605 3.565E-9 6.496E-5 -5.9197639,3.9352894,1.9844745,4.4378706,-0.9034276,-0.0192685 C01 [X(C7H13N1O1)] -1.6376337 0.7479664 -0.088638 @ 0.000217667 -0.000072817 0.000023438 0.000028346 -0.000132671 0.000090407 -0.000022281 0.000017586 0.000015585 0.000030375 -0.000027883 0.000011529 0.000023633 -0.000004970 -0.000049192 0.000073047 0.000016673 0.000036501 -0.000361642 0.000173554 -0.000082172 0.000018816 -0.000002514 -0.000003735 0.000067608 0.000080396 -0.000015317 0.000002314 0.000012528 -0.000015045 -0.000002502 -0.000009506 0.000013202 -0.000006166 0.000012163 0.000000290 0.000011072 -0.000012144 0.000002346 -0.000014572 -0.000010419 -0.000019064 0.000001634 -0.000001934 0.000039311 -0.000015775 0.000009599 0.000002802 -0.000000442 0.000007976 -0.000010714 -0.000007354 -0.000005652 -0.000022924 -0.000002014 -0.000008669 -0.000000900 -0.000019579 -0.000004058 -0.000002816 -0.000003228 -0.000019814 -0.000020843 -0.000018958 -0.000017426 0.000007312 114.081 AuxInfo=1/0/N:8,9,4,6,5,3,7,2,1/CRV:7.3,9.1/rA:22O1NCCCCC3CCHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s2s6;s3;s2;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000159027 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:8,9,4,6,5,3,7,2,1/CRV:7.3,9.1/rA:22O1NCCCCC3CCHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s2s6;s3;s2;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32463.inp" -scrdir="/scratch/" chk=000159027-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 000159027 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000332 0.000067 0.005564 0.002108 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.270353e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 474.2702698113 116 268 116 35 35 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 22 22 22 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 0 114.081 AuxInfo=1/0/N:8,9,4,6,5,3,7,2,1/CRV:7.3,9.1/rA:22O1NCCCCC3CCHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s2s6;s3;s2;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330854 0.000000 4.216952 2.532266 0.000000 3.752561 2.868293 1.543953 0.000000 3.709726 1.481398 1.542393 2.506887 0.000000 2.439707 2.504519 2.525549 1.540672 2.962046 0.000000 1.273018 1.393017 2.949897 2.592097 2.551230 1.533262 0.000000 5.712730 3.869109 1.542132 2.568353 2.533309 3.914932 4.439856 0.000000 2.785970 1.472408 3.859313 4.324133 2.500472 3.865223 2.468686 5.032329 0.000000 4.313364 2.850187 1.110230 2.162277 2.163512 2.702697 3.142601 2.171392 4.111592 0.000000 4.037539 3.128545 2.176442 1.109335 2.727956 2.187594 2.958191 2.834544 4.453717 3.080178 0.000000 4.600216 3.927246 2.192450 1.106688 3.480622 2.184486 3.529108 2.783926 5.395231 2.545250 1.779860 0.000000 4.235837 2.126770 2.178017 2.863001 1.113677 3.537617 3.149686 2.681767 2.862069 3.077656 2.636710 3.833138 0.000000 4.391538 2.106085 2.183703 3.469453 1.108826 3.886406 3.346798 2.837701 2.627230 2.442227 3.785096 4.335676 1.783715 0.000000 2.586508 3.310257 3.497076 2.206342 3.892695 1.103929 2.126651 4.758088 4.535403 3.764449 2.490915 2.607967 4.279732 4.884702 0.000000 2.823173 3.079486 2.877547 2.185931 3.523572 1.108400 2.134227 4.260397 4.376130 2.609495 3.097521 2.461858 4.308245 4.250413 1.768642 0.000000 6.308334 4.707089 2.192110 2.843188 3.499907 4.230319 5.052512 1.105152 5.970102 2.505508 3.237088 2.608921 3.729781 3.820876 4.994386 4.403447 0.000000 6.266534 4.206578 2.204311 3.534331 2.776302 4.725565 5.017434 1.106221 5.151202 2.543173 3.834004 3.817725 2.962975 2.632809 5.659945 4.983716 1.786446 0.000000 5.987037 4.149278 2.195895 2.819871 2.821034 4.261198 4.739645 1.106831 5.237569 3.100503 2.635921 3.099237 2.512534 3.275745 4.944950 4.831632 1.786721 1.789333 0.000000 2.267610 2.094299 4.618865 4.816600 3.420551 4.024281 2.495112 5.922369 1.100816 4.791428 4.958881 5.860627 3.799069 3.659096 4.508284 4.478826 6.792768 6.134556 6.135340 0.000000 3.562545 2.130702 4.131219 4.897550 2.804482 4.516250 3.217923 5.205936 1.106947 4.175316 5.176190 5.909500 3.332153 2.479702 5.321343 4.829587 6.139607 5.107873 5.556366 1.802637 0.000000 3.531359 2.133754 4.256976 4.714727 2.766658 4.486195 3.186358 5.206949 1.107852 4.731381 4.596263 5.816373 2.686528 2.905101 5.065511 5.168993 6.228677 5.297914 5.195982 1.801910 1.798046 0.000000 C7H13NO 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 0 114.081 AuxInfo=1/0/N:8,9,4,6,5,3,7,2,1/CRV:7.3,9.1/rA:22O1NCCCCC3CCHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s2s6;s3;s2;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.6714882 1.2498320 0.8929710 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= 3240 NPrTT= 16159 LenC2= 3165 LenP2D= 11499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.00D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -403.760065632769 -403.684381893061 0.075683739708 -403.909985653483 -0.225603760422 -403.916939883764 -0.006954230280 -403.953099452079 -0.036159568316 -403.999790333211 -0.046690881132 -404.000462015681 -0.000671682469 -404.000522776995 -0.000060761315 -404.000538523856 -0.000015746861 -404.000628805196 -0.000090281340 -404.000628933983 -0.000000128787 -404.000628965582 -0.000000031599 -404.000628981356 -0.000000015774 -404.000628984091 -0.000000002735 -404.000628984239 -0.000000000148 -404.000628984275 -0.000000000036 -404.000628984284 -0.000000000009 -404.000628984 17 4.019439278404e+02 -1.889259139922e+03 6.090443132862e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24076867. IVT= 60550 IEndB= 60550 NGot= 939524096 MDV= 916435256 LenX= 916435256 LenY= 916421359 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= 6786 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24077791. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.11D-15 1.45D-09 XBig12= 9.85D+01 5.13D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.11D-15 1.45D-09 XBig12= 5.31D+01 2.17D+00. 66 vectors produced by pass 2 Test12= 4.11D-15 1.45D-09 XBig12= 1.48D-01 4.84D-02. 66 vectors produced by pass 3 Test12= 4.11D-15 1.45D-09 XBig12= 5.82D-05 1.08D-03. 31 vectors produced by pass 4 Test12= 4.11D-15 1.45D-09 XBig12= 2.01D-09 3.97D-06. 3 vectors produced by pass 5 Test12= 4.11D-15 1.45D-09 XBig12= 4.23D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 298 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.645 3.428 89.765 0.386 0.780 62.968 149.148 19.950 148.550 0.811 2.339 106.499 (Enter /mnt/data/applications/G09/g09/l716.exe) PT593.600S Fri Sep 1 20:39:28 2017 -18.71439 -14.02578 -9.98555 -9.93911 -9.91713 -9.91621 -9.90207 -9.90077 -9.89518 -0.92979 -0.84725 -0.74671 -0.68972 -0.64315 -0.62089 -0.58007 -0.53224 -0.47929 -0.44448 -0.42299 -0.40660 -0.40085 -0.39921 -0.36932 -0.35940 -0.35096 -0.34255 -0.33511 -0.32890 -0.29813 -0.29472 -0.28948 -0.28271 -0.19528 -0.18595 -0.01021 0.07106 0.07279 0.09086 0.10852 0.11220 0.12013 0.12305 0.13306 0.15236 0.15557 0.16201 0.16742 0.17524 0.17825 0.18635 0.19366 0.20051 0.20757 0.22559 0.23307 0.23717 0.24685 0.26513 0.27689 0.29541 0.31481 0.32423 0.32584 0.33066 0.34170 0.35872 0.38551 0.40174 0.41884 0.42612 0.43468 0.45843 0.47327 0.49245 0.50598 0.52114 0.55094 0.60610 0.67630 0.70880 0.72286 0.80959 0.82424 0.84932 0.87041 0.89835 0.91342 0.95269 0.95830 0.98008 1.01087 1.03634 1.05372 1.07530 1.09685 1.11375 1.12979 1.15263 1.16950 1.20185 1.22825 1.25680 1.31958 1.41237 1.47900 1.70899 22.40941 22.50480 22.56737 22.59183 22.62075 22.65824 22.66960 31.50175 41.58331 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 O N C C C C C C C H H H H H H H H H H H H H -0.298019 -0.129931 -0.032172 -0.420820 -0.379202 -0.492981 0.185149 -0.725066 -0.624502 0.219051 0.204731 0.216446 0.210882 0.216979 0.246920 0.231133 0.222046 0.214462 0.210763 0.281803 0.222592 0.219736 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.298019 -0.129931 0.186879 0.000358 0.048659 -0.014929 0.185149 -0.077795 0.099629 0.00000 1.61281877e+00 8.04586572e-01 2.56771510e-02 9.46445837e+01 3.42839345e+00 8.97654858e+01 3.85993869e-01 7.80286387e-01 6.29680526e+01 -22.8926 -10.4882 -0.0007 -0.0007 0.0006 13.6593 84.6686 105.6818 146.2952 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 84.5583 105.6705 146.2897 199.9850 210.4753 246.8963 260.6820 348.8732 378.4093 404.4150 447.4381 510.6422 561.8424 640.0275 722.5587 804.3623 868.4968 908.1454 938.7572 956.2412 1000.5328 1037.3508 1083.3271 1101.9732 1115.3639 1137.4932 1163.1522 1178.8679 1227.2614 1232.0344 1267.9395 1284.1208 1299.0642 1321.5621 1347.6172 1357.3277 1390.4948 1402.8913 1421.5629 1451.8356 1465.9664 1474.6756 1477.1017 1479.8765 1487.1494 1502.0063 1589.6173 2923.5214 2962.8058 2965.6549 2972.3764 2977.7915 2991.3017 2997.7929 3037.2013 3037.5774 3065.8845 3069.0029 3075.3261 3112.5519 3.9492 2.2424 1.0723 1.2917 1.4846 2.7558 2.4247 2.9441 4.0275 3.8216 2.2820 2.8749 3.7032 3.8090 4.0543 1.9502 1.8261 1.6782 1.5266 1.5131 2.0465 1.8902 2.1560 1.6698 1.2648 2.7836 2.0494 1.4266 2.1533 1.8727 1.3418 1.4914 1.3213 1.4526 1.4838 1.8158 1.2578 1.2844 1.5715 1.1003 1.0783 1.0815 1.0592 1.0624 1.0511 1.2697 6.6062 1.0653 1.0387 1.0728 1.0404 1.0643 1.0667 1.0960 1.1011 1.0998 1.0990 1.0964 1.0992 1.0970 0.0166 0.0148 0.0135 0.0304 0.0387 0.0990 0.0971 0.2111 0.3398 0.3683 0.2692 0.4417 0.6887 0.9193 1.2471 0.7434 0.8116 0.8154 0.7927 0.8152 1.2071 1.1985 1.4908 1.1947 0.9271 2.1221 1.6336 1.1681 1.9108 1.6748 1.2710 1.4489 1.3138 1.4947 1.5876 1.9710 1.4328 1.4894 1.8711 1.3664 1.3653 1.3857 1.3616 1.3708 1.3696 1.6877 9.8354 5.3646 5.3720 5.5594 5.4158 5.5602 5.6235 5.8033 5.9845 5.9788 6.0863 6.0842 6.1252 6.2617 4.4941 0.7063 0.1287 0.6267 1.5217 5.5328 0.7950 6.3047 7.7266 3.7513 1.5446 3.5314 1.4488 6.3855 1.0109 1.0738 8.1834 0.3479 3.7368 4.4442 5.1717 28.2587 14.6927 0.5435 0.0428 6.5906 31.1049 8.2433 31.5537 13.6652 17.5329 31.4297 3.6911 0.2218 9.5079 17.5989 27.7047 15.1220 61.0645 8.0196 11.8842 1.8230 15.4692 17.9252 16.8204 14.8803 292.0822 51.3088 56.1254 27.5596 17.6403 57.1334 12.8178 53.4672 28.5374 52.0816 33.1048 35.4204 40.4919 2.0402 8 7 6 6 6 6 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