Gaussian 09 GINC-KIMIK2100 CBGUSER 000151438 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 157.02086099999997 0 1 AuxInfo=1/0/N:9,10,7,8,6,3,4,5,2,1/E:(1,2)(6,7)/CRV:8.1,10.4/rA:22P4OOOO1NCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s7;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4776.inp" -scrdir="/scratch/" chk=000151438.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 000151438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 31 16 16 16 16 14 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 14.0030740 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 2 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 (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 1 1 1 1 2 3 4 6 6 6 7 7 7 8 8 9 9 9 10 10 10 2 3 4 5 8 21 22 7 9 10 8 11 12 13 14 15 16 17 18 19 20 1.617 1.6171 1.6171 1.5007 1.4216 0.981 0.9809 1.4625 1.4624 1.4624 1.5203 1.0985 1.0978 1.0951 1.0924 1.0958 1.0958 1.0961 1.097 1.0963 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 7 7 9 6 6 6 8 8 11 2 2 2 7 7 13 6 6 6 15 15 16 6 6 6 18 18 19 1 1 1 1 1 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 5 4 5 5 8 21 22 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 103.7781 102.7641 115.0585 103.2998 115.3109 114.9798 118.3437 118.9317 118.9355 110.4559 110.4628 110.4594 110.676 111.83 110.1173 109.6956 108.361 106.0025 108.7411 109.3595 107.0625 110.5482 111.9762 109.0643 110.6276 110.5878 112.1909 106.5109 108.363 108.3571 110.3119 112.5559 111.9427 107.5229 104.7681 109.3616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 6 6 6 11 11 11 12 12 12 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 3 3 3 4 4 4 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 21 21 21 22 22 22 7 13 14 8 11 12 8 11 12 15 16 17 15 16 17 18 19 20 18 19 20 2 13 14 2 13 14 2 13 14 53.0814 -54.281 179.9932 175.7046 -77.3345 48.9513 -173.8211 78.4523 -48.0443 -179.9962 -59.1944 58.839 -178.2236 59.1456 -58.4351 59.271 -63.3599 179.0594 176.7853 59.0246 -62.0773 -60.7072 -178.468 60.4302 171.1374 51.0456 -72.621 48.6339 -71.4579 164.8755 179.267 59.1998 -62.6315 -56.8677 -176.9349 61.2338 58.4302 -61.6371 176.5316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 132 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= 3916 NPrTT= 19160 LenC2= 3612 LenP2D= 12048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.80D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00123 0.00184 0.00283 0.00397 0.00508 0.00740 0.00813 0.02008 0.04804 0.05656 0.05729 0.05896 0.07050 0.07137 0.07491 0.07541 0.08987 0.10770 0.11087 0.11854 0.12659 0.13343 0.14024 0.14611 0.15705 0.15917 0.16034 0.16092 0.16112 0.16355 0.16704 0.17841 0.18109 0.19101 0.21417 0.22653 0.24029 0.26188 0.30514 0.33698 0.33944 0.33998 0.34052 0.34099 0.34159 0.34198 0.34269 0.34419 0.34664 0.34769 0.37074 0.37689 0.39672 0.43955 0.47933 0.49440 0.51327 0.51844 0.78680 RFO step: Lambda=-9.35727653D-08. 1 2 3 0.00187847 0.00000240 0.00000000 0.00000167 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.21010 3.24168 3.28920 2.98620 2.83244 1.86978 1.87353 2.79780 2.78998 2.79069 2.90031 2.10923 2.08636 2.08211 2.08941 2.08836 2.08625 2.11520 2.08736 2.11605 2.08599 1.74597 1.86840 1.99803 1.71794 2.09491 1.99994 2.11091 2.02043 1.98238 1.98182 1.97800 1.95782 1.91543 1.97278 1.90584 1.91083 1.88682 1.86982 1.83531 1.90661 1.90336 1.94072 1.96150 1.91405 1.91027 1.91734 1.98210 1.88224 1.88139 1.88764 1.91287 1.97179 1.92904 1.88616 1.87753 1.88355 0.79418 -0.98822 3.05817 -2.95145 -1.04724 1.13193 -1.74209 2.73848 0.49359 3.04752 -1.15132 0.94040 -2.58812 1.55662 -0.52279 1.43448 -0.70397 -2.78338 3.02408 0.96053 -1.15586 -0.98837 -3.05192 1.11488 -3.01079 1.16808 -0.94439 0.99969 -1.10463 3.06609 -3.11534 1.10638 -1.04690 -0.94057 -3.00203 1.12788 1.09077 -0.97069 -3.12397 0.00012 0.00011 -0.00006 0.00010 0.00001 0.00001 0.00000 0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00004 -0.00003 0.00005 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00022 0.00008 -0.00046 0.00008 0.00005 0.00004 -0.00001 0.00006 -0.00001 0.00005 0.00006 -0.00006 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00031 -0.00029 -0.00008 0.00046 -0.00034 -0.00008 -0.00009 0.00017 0.00007 -0.00014 0.00008 -0.00030 -0.00001 0.00010 0.00005 0.00022 -0.00004 0.00009 -0.00005 0.00011 0.00018 -0.00024 -0.00007 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00008 -0.00003 -0.00012 0.00005 0.00003 -0.00001 -0.00243 -0.00242 -0.00202 0.00049 0.00080 0.00057 -0.00093 -0.00099 -0.00132 0.00016 0.00040 0.00034 0.00160 0.00176 0.00175 0.00155 0.00171 0.00170 0.00057 0.00057 0.00055 0.00050 0.00050 0.00049 0.00118 0.00107 0.00120 0.00114 0.00103 0.00115 0.00179 0.00171 0.00185 0.00161 0.00153 0.00167 0.00171 0.00163 0.00177 0.00014 0.00021 0.00010 0.00005 0.00006 -0.00001 -0.00001 0.00006 0.00002 0.00002 -0.00008 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00003 -0.00001 -0.00015 0.00015 -0.00010 -0.00016 0.00013 0.00011 -0.00004 -0.00009 0.00001 0.00011 0.00009 0.00001 -0.00004 0.00003 0.00006 -0.00008 0.00004 0.00000 0.00005 -0.00001 0.00010 -0.00004 -0.00007 -0.00002 0.00002 0.00000 -0.00005 -0.00001 0.00001 0.00003 -0.00002 0.00006 -0.00004 0.00002 0.00000 -0.00001 0.00005 0.00025 0.00005 0.00263 0.00271 0.00280 -0.00015 0.00003 -0.00008 -0.00027 -0.00029 -0.00027 0.00043 0.00055 0.00049 0.00023 0.00035 0.00029 -0.00018 -0.00018 -0.00018 0.00006 0.00005 0.00005 0.00033 0.00028 0.00028 0.00008 0.00003 0.00004 0.00007 0.00008 0.00019 0.00002 0.00003 0.00013 0.00000 0.00001 0.00012 0.00037 0.00029 -0.00035 0.00013 0.00010 0.00003 -0.00002 0.00012 0.00002 0.00007 -0.00002 -0.00008 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00004 0.00000 -0.00013 0.00047 -0.00039 -0.00025 0.00059 -0.00023 -0.00012 -0.00018 0.00018 0.00017 -0.00005 0.00010 -0.00033 0.00001 0.00016 -0.00003 0.00026 -0.00004 0.00014 -0.00007 0.00021 0.00014 -0.00032 -0.00009 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00006 0.00003 -0.00017 0.00007 0.00003 -0.00003 -0.00237 -0.00218 -0.00197 0.00312 0.00352 0.00337 -0.00109 -0.00096 -0.00139 -0.00011 0.00010 0.00008 0.00203 0.00231 0.00224 0.00179 0.00207 0.00200 0.00039 0.00039 0.00037 0.00056 0.00056 0.00054 0.00150 0.00135 0.00148 0.00122 0.00107 0.00120 0.00186 0.00179 0.00203 0.00163 0.00156 0.00180 0.00171 0.00164 0.00188 3.21047 3.24196 3.28885 2.98633 2.83254 1.86981 1.87351 2.79793 2.79000 2.79076 2.90029 2.10915 2.08635 2.08208 2.08942 2.08836 2.08625 2.11519 2.08736 2.11600 2.08599 1.74584 1.86887 1.99764 1.71770 2.09550 1.99971 2.11079 2.02025 1.98256 1.98200 1.97794 1.95791 1.91509 1.97280 1.90599 1.91079 1.88708 1.86978 1.83545 1.90654 1.90357 1.94086 1.96118 1.91396 1.91026 1.91733 1.98208 1.88225 1.88139 1.88767 1.91293 1.97182 1.92888 1.88623 1.87756 1.88352 0.79180 -0.99040 3.05620 -2.94833 -1.04372 1.13530 -1.74317 2.73752 0.49220 3.04741 -1.15122 0.94047 -2.58609 1.55893 -0.52055 1.43626 -0.70190 -2.78138 3.02447 0.96092 -1.15549 -0.98781 -3.05136 1.11542 -3.00929 1.16943 -0.94291 1.00091 -1.10356 3.06728 -3.11348 1.10817 -1.04487 -0.93893 -3.00047 1.12968 1.09249 -0.96905 -3.12208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000024 0.007869 0.001879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.480369e-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 1 1 1 1 2 3 4 6 6 6 7 7 7 8 8 9 9 9 10 10 10 2 3 4 5 8 21 22 7 9 10 8 11 12 13 14 15 16 17 18 19 20 1.6987 1.7154 1.7406 1.5802 1.4989 0.9894 0.9914 1.4805 1.4764 1.4768 1.5348 1.1162 1.1041 1.1018 1.1057 1.1051 1.104 1.1193 1.1046 1.1198 1.1039 -DE/DX = 0.0001|-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 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 2 2 2 3 3 4 1 1 1 7 7 9 6 6 6 8 8 11 2 2 2 7 7 13 6 6 6 15 15 16 6 6 6 18 18 19 1 1 1 1 1 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 5 4 5 5 8 21 22 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 100.0368 107.0514 114.4785 98.431 120.0297 114.5881 120.946 115.7622 113.5818 113.5502 113.3309 112.1747 109.7459 113.0321 109.1963 109.4824 108.1068 107.1327 105.1554 109.2406 109.0547 111.1948 112.3855 109.667 109.4505 109.8557 113.566 107.8447 107.7957 108.154 109.5996 112.9751 110.526 108.0689 107.5745 107.9193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 1 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 6 6 6 11 11 11 12 12 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 2 2 3 3 3 4 4 4 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 21 21 21 22 22 22 7 13 14 8 11 12 8 11 12 15 16 17 15 16 17 18 19 20 18 19 20 2 13 14 2 13 14 2 13 45.503 -56.621 175.2202 -169.1055 -60.0022 64.855 -99.8143 156.9035 28.2809 174.6102 -65.966 53.8807 -148.2885 89.1876 -29.9538 82.1895 -40.3345 -159.4758 173.2668 55.0341 -66.2258 -56.6294 -174.8621 63.878 -172.5055 66.9261 -54.1097 57.278 -63.2904 175.6738 -178.496 63.391 -59.9829 -53.8905 -172.0034 64.6227 62.4967 -55.6163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 157.02086099999997 AuxInfo=1/0/N:9,10,7,8,6,3,4,5,2,1/E:(1,2)(6,7)/CRV:8.1,10.4/rA:22P4OOOO1NCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s7;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.616960 0.000000 1.617113 2.544623 0.000000 1.617080 2.526837 2.536364 0.000000 1.500746 2.631041 2.634846 2.629997 0.000000 5.061105 3.685837 5.235316 5.229524 6.306319 0.000000 3.919931 2.391870 4.361009 4.341981 5.014945 1.462472 0.000000 2.611164 1.421608 2.972849 2.960872 3.922490 2.453605 1.520289 0.000000 6.298460 4.794085 6.552724 6.557557 7.414688 1.462441 2.402604 3.754813 0.000000 5.315370 4.163778 5.584717 5.025720 6.646138 1.462403 2.402672 2.865561 2.402598 0.000000 4.170161 2.621010 4.959298 4.471347 5.082821 2.130829 1.098538 2.154945 2.675528 2.709089 0.000000 4.156687 2.612465 4.474063 4.930894 5.075440 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 0.74216 1.22747 0.95174 1.02967 1.03372 0.08678 1.83388 1.83148 1.83061 0.16388 0.16537 0.16567 0.61187 0.57804 0.56838 0.26206 0.24940 0.25832 1.13223 0.85951 0.92585 0.94868 0.98590 1.21849 1.27896 0.21206 0.45813 0.49009 1.13216 0.85969 0.92158 0.93508 1.14190 1.29726 1.07565 0.42106 0.55152 0.35449 1.13215 0.85969 0.92132 0.93440 1.14739 1.07238 1.29587 0.43784 0.34764 0.54724 1.13258 0.85912 0.96118 0.97868 1.07004 1.13724 1.17301 0.38866 0.43099 0.46085 1.15938 0.83092 0.83614 0.71878 0.90008 0.89967 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AuxInfo=1/0/N:9,10,7,8,6,3,4,5,2,1/E:(1,2)(6,7)/CRV:8.1,10.4/rA:22P4OOOO1NCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s7;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.698712 0.000000 1.715422 2.616106 0.000000 1.740572 2.765721 2.616832 0.000000 1.580229 2.758131 2.855345 2.795646 0.000000 5.231552 3.735630 5.358280 5.565346 6.492222 0.000000 4.038269 2.409350 4.458589 4.623615 5.147417 1.480533 0.000000 2.784027 1.498863 3.020971 3.308678 4.143255 2.466354 1.534778 0.000000 6.427857 4.833202 6.520167 6.949998 7.558141 1.476396 2.473550 3.734635 0.000000 5.769527 4.430680 6.037323 5.666785 7.088214 1.476768 2.470756 3.173278 2.450799 0.000000 4.194975 2.586673 4.995056 4.637025 5.126093 2.175055 1.116157 2.178076 3.022105 2.651566 0.000000 4.285922 2.635124 4.626309 5.222792 5.193367 2.117979 1.104053 2.151214 2.528880 3.386941 1.786273 0.000000 3.074578 2.132836 2.679599 3.760389 4.463945 2.763296 2.189124 1.101805 3.881074 3.680461 3.101321 2.473913 0.000000 2.981776 2.133349 3.257716 2.871336 4.455972 2.755690 2.206938 1.105670 4.198619 2.931844 2.578847 3.094682 1.804571 0.000000 7.263649 5.743220 7.203721 7.657203 8.487007 2.118403 3.416251 4.501494 1.105114 2.675225 3.986927 3.571194 4.524418 4.813271 0.000000 6.382972 4.808913 6.345906 7.154215 7.422966 2.122681 2.696816 3.850776 1.103997 3.402802 3.416564 2.307739 3.786682 4.544719 1.785447 0.000000 6.872049 5.205923 7.203165 7.388807 7.870036 2.180369 2.845956 4.308247 1.119316 2.800725 2.998955 2.858075 4.663709 4.755859 1.797288 1.800475 0.000000 6.689672 5.409503 6.768351 6.521978 8.071934 2.120213 3.414489 4.049291 2.682484 1.104581 3.718599 4.217289 4.350709 3.767075 2.430076 3.669962 3.131039 0.000000 6.202421 4.798831 6.729016 6.077136 7.378502 2.173853 2.839616 3.783860 2.787700 1.119763 2.583892 3.699910 4.481746 3.570393 3.108967 3.809991 2.674354 1.800341 0.000000 5.190450 4.089896 5.470348 4.824918 6.577449 2.131315 2.696740 2.861538 3.408538 1.103857 2.833307 3.757865 3.437114 2.260194 3.671244 4.235367 3.822598 1.781832 1.798050 0.000000 2.323167 3.532770 0.989445 2.826230 3.201809 6.236382 5.403321 3.925478 7.432057 6.825325 5.918759 5.609777 3.558272 3.999056 8.063138 7.271972 8.144684 7.506728 7.544037 6.171689 0.000000 2.322337 3.303192 3.499645 0.991431 2.898494 6.158661 5.156865 4.008347 7.526622 6.142502 4.965831 5.772249 4.607522 3.547831 8.271265 7.787874 7.847577 7.044073 6.398704 5.292110 3.654839 0.000000 2.5649956 0.4202648 0.4063216 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= 131 131 131 131 131 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 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 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 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 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= 3916 NPrTT= 19160 LenC2= 3570 LenP2D= 11826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 5.44D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -855.293517350240 -855.440366872182 -0.146849521942 -855.543871980727 -0.103505108546 -854.578100167698 0.965771813029 -855.678094484813 -1.099994317115 -855.743913213137 -0.065818728324 -855.752200152247 -0.008286939110 -855.752616119929 -0.000415967682 -855.752621354984 -0.000005235055 -855.752623631817 -0.000002276833 -855.752726706519 -0.000103074703 -855.752726430262 0.000000276257 -855.752726880881 -0.000000450619 -855.752726908431 -0.000000027550 -855.752726922712 -0.000000014282 -855.752726922942 -0.000000000230 -855.752726922978 -0.000000000036 -855.752726922962 0.000000000016 -855.752726923 18 8.535807852181e+02 -3.421786387793e+03 1.010603702508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779997. IVT= 72714 IEndB= 72714 NGot= 2818572288 MDV= 2779968544 LenX= 2779968544 LenY= 2779950679 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.32680628e-01 1.54977579e+00 5.70628500e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 15 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.004284361 -0.013067632 -0.007860815 -0.009950587 -0.029080782 -0.013912188 -0.003573768 0.006028337 0.060757425 -0.008117635 0.058379360 -0.020959492 0.063993125 -0.044961837 -0.031859757 -0.000730902 0.001893629 0.006483765 0.007722139 -0.006591323 0.006642277 -0.025530129 0.013476353 0.009116345 -0.004339892 -0.003958921 0.009366410 -0.007705741 0.011105684 0.009886710 0.001261746 0.000880670 -0.014511810 -0.000726924 -0.004211890 0.003788126 -0.003188790 0.001098491 0.007645377 -0.003632890 0.008270483 -0.001645322 -0.003791098 0.004146084 0.001834400 0.002099352 -0.005731750 0.001475558 -0.003601813 -0.002127173 -0.014389941 -0.006075971 -0.000482237 0.001164613 0.002204650 0.002007809 -0.014408684 0.006123155 0.001952221 0.000932924 0.001247549 -0.002457487 0.004860945 0.000598786 0.003431910 -0.004406866 0.063993125 0.016853195 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -855.787704370454 -855.787732023188 -0.000027652734 -855.787731578009 0.000000445179 -855.787732203913 -0.000000625904 -855.787732294613 -0.000000090700 -855.787732302821 -0.000000008208 -855.787732303719 -0.000000000897 -855.787732303749 -0.000000000030 -855.787732303752 -0.000000000003 -855.787732304 9 8.523702361108e+02 -3.364723756307e+03 9.830517660952e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779997. IVT= 72714 IEndB= 72714 NGot= 2818572288 MDV= 2779968544 LenX= 2779968544 LenY= 2779950679 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -76.535681 -18.809283 -18.809196 -18.805231 -18.760703 -13.997889 -9.958531 -9.927802 -9.916669 -9.915648 -6.504213 -4.720699 -4.720564 -4.719901 -1.002331 -0.948900 -0.945519 -0.894507 -0.842177 -0.694467 -0.642143 -0.612644 -0.580457 -0.527743 -0.511079 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6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 0.74226 1.22732 0.95372 1.02807 1.05064 0.19950 1.83094 1.82870 1.82890 0.16467 0.16583 0.16583 0.57459 0.54280 0.54357 0.24217 0.24666 0.27452 1.13244 0.85936 0.93856 0.96292 0.94668 1.22661 1.22683 0.26208 0.47831 0.49036 1.13235 0.85953 0.93652 0.95333 1.15611 1.27828 1.00768 0.45307 0.54827 0.35820 1.13240 0.85948 0.93964 0.95174 1.26270 1.04206 1.12360 0.53227 0.41968 0.41404 1.13276 0.85899 0.97259 0.99703 1.05147 1.12221 1.13116 0.41040 0.44824 0.46380 1.15936 0.83102 0.82932 0.71626 0.90020 0.90184 1.21495 0.08790 0.04740 0.41163 1.17433 0.81420 0.73363 0.62715 0.80494 0.92013 0.90842 0.01784 0.16167 0.18720 1.17450 0.81409 0.75556 0.61307 0.72064 0.91930 0.91855 0.01539 0.15979 0.15109 1.17431 0.81436 0.73511 0.68361 0.84824 0.88748 0.93534 0.14221 0.17755 0.21504 1.17430 0.81435 0.73450 0.68795 0.94063 0.81978 0.91330 0.21873 0.10560 0.20470 0.51046 0.28459 0.51393 0.25606 0.51146 0.23176 0.51526 0.25982 0.51289 0.26352 0.51368 0.25561 0.50926 0.29829 0.51295 0.25860 0.50838 0.29811 0.51517 0.26450 0.46732 0.12952 0.46908 0.13690 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 P O O O O N C C C C H H H H H H H H H H H H 1.389323 -0.524143 -0.683337 -0.677609 -0.588656 -0.099888 -0.349497 -0.241971 -0.613245 -0.613847 0.204953 0.230006 0.256776 0.224921 0.223593 0.230704 0.192445 0.228454 0.193510 0.220338 0.403155 0.394016 0.00000 -8.47802606e-01 1.15319571e+00 9.87642176e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1549 2.9311 0.2510 3.6467 -65.5875 -69.8919 -66.5577 11.2890 7.0722 -4.2615 1.7582 -2.5462 0.7880 11.2890 7.0722 -4.2615 -70.4246 -4.6521 0.1120 -23.8637 39.2490 23.8048 7.7209 7.7410 -4.7721 -10.4979 -2906.9466 -377.0817 -235.0138 164.9250 58.6779 28.3510 -8.9723 -11.3474 10.4099 -553.7258 -469.0877 -101.6169 -36.5181 -36.1196 39.2707 0 -855.7877323 5.616E-9 3.56E-5 1.3072067,-1.8930498,0.585843,8.3931202,5.2579882,-3.168339 C01 [X(C4H12N1O4P1)] -0.8478026 1.1531957 0.0987642 @ 0.000079438 0.000153309 -0.000012798 -0.000100135 -0.000062411 -0.000045406 -0.000033834 0.000016429 0.000110190 -0.000003299 -0.000071681 0.000001508 0.000045558 -0.000063138 -0.000069141 0.000011092 0.000007523 0.000029264 0.000026685 -0.000010313 -0.000014126 0.000000797 -0.000004534 0.000004059 -0.000032693 -0.000016434 -0.000007440 -0.000024253 0.000038685 -0.000034664 0.000007785 -0.000002840 0.000006272 -0.000006086 -0.000000262 -0.000003150 0.000006680 0.000002094 -0.000001321 -0.000015253 -0.000000879 0.000010889 0.000001954 0.000002230 -0.000003897 0.000003221 0.000005135 -0.000000043 0.000005892 0.000003738 0.000001144 0.000005334 -0.000000220 0.000002264 0.000003418 -0.000001728 0.000008775 0.000004677 -0.000009673 0.000000042 0.000001405 0.000004247 0.000004981 0.000011619 0.000010722 0.000012597 157.02086099999997 AuxInfo=1/0/N:9,10,7,8,6,3,4,5,2,1/E:(1,2)(6,7)/CRV:8.1,10.4/rA:22P4OOOO1NCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s7;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000151438 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C4H12NO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 157.02086099999997 0 1 AuxInfo=1/0/N:9,10,7,8,6,3,4,5,2,1/E:(1,2)(6,7)/CRV:8.1,10.4/rA:22P4OOOO1NCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s7;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10636.inp" -scrdir="/scratch/" chk=000151438-Freq.chk nprocshared=12 mem=21GB #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 000151438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 31 16 16 16 16 14 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 14.0030740 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 2 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 (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| 0.000161 0.000044 0.127067 0.036292 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.826394e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 673.5140153628 132 300 132 45 45 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 0 157.02086099999997 AuxInfo=1/0/N:9,10,7,8,6,3,4,5,2,1/E:(1,2)(6,7)/CRV:8.1,10.4/rA:22P4OOOO1NCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s7;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.698711 0.000000 1.715422 2.616106 0.000000 1.740572 2.765722 2.616832 0.000000 1.580230 2.758130 2.855345 2.795646 0.000000 5.231552 3.735630 5.358280 5.565347 6.492222 0.000000 4.038270 2.409351 4.458589 4.623616 5.147417 1.480533 0.000000 2.784027 1.498862 3.020971 3.308679 4.143254 2.466354 1.534778 0.000000 6.427856 4.833202 6.520167 6.949998 7.558141 1.476396 2.473549 3.734635 0.000000 5.769527 4.430681 6.037324 5.666785 7.088214 1.476769 2.470756 3.173278 2.450799 0.000000 4.194976 2.586675 4.995057 4.637026 5.126093 2.175054 1.116158 2.178077 3.022104 2.651566 0.000000 4.285922 2.635125 4.626309 5.222793 5.193367 2.117979 1.104052 2.151214 2.528880 3.386941 1.786273 0.000000 3.074578 2.132836 2.679599 3.760390 4.463945 2.763296 2.189124 1.101805 3.881074 3.680462 3.101322 2.473913 0.000000 2.981776 2.133350 3.257716 2.871336 4.455972 2.755690 2.206939 1.105671 4.198618 2.931845 2.578847 3.094682 1.804572 0.000000 7.263649 5.743221 7.203722 7.657204 8.487007 2.118404 3.416250 4.501495 1.105115 2.675225 3.986927 3.571194 4.524419 4.813271 0.000000 6.382972 4.808913 6.345905 7.154215 7.422965 2.122681 2.696815 3.850775 1.103997 3.402802 3.416564 2.307738 3.786682 4.544719 1.785447 0.000000 6.872049 5.205923 7.203165 7.388807 7.870036 2.180369 2.845955 4.308247 1.119316 2.800725 2.998954 2.858075 4.663709 4.755859 1.797288 1.800475 0.000000 6.689672 5.409504 6.768351 6.521978 8.071934 2.120213 3.414488 4.049292 2.682483 1.104581 3.718599 4.217289 4.350709 3.767076 2.430076 3.669961 3.131038 0.000000 6.202421 4.798833 6.729017 6.077136 7.378502 2.173854 2.839617 3.783860 2.787700 1.119763 2.583892 3.699910 4.481746 3.570394 3.108967 3.809990 2.674354 1.800340 0.000000 5.190450 4.089896 5.470348 4.824919 6.577449 2.131315 2.696740 2.861539 3.408537 1.103856 2.833307 3.757865 3.437114 2.260195 3.671244 4.235366 3.822597 1.781832 1.798050 0.000000 2.323168 3.532770 0.989445 2.826231 3.201809 6.236382 5.403322 3.925478 7.432057 6.825325 5.918760 5.609777 3.558272 3.999056 8.063139 7.271972 8.144684 7.506729 7.544038 6.171690 0.000000 2.322338 3.303192 3.499645 0.991431 2.898494 6.158661 5.156866 4.008347 7.526621 6.142502 4.965831 5.772249 4.607522 3.547831 8.271266 7.787873 7.847577 7.044074 6.398705 5.292110 3.654840 0.000000 C4H12NO4P 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 0 157.02086099999997 AuxInfo=1/0/N:9,10,7,8,6,3,4,5,2,1/E:(1,2)(6,7)/CRV:8.1,10.4/rA:22P4OOOO1NCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s2s7;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.5649950 0.4202648 0.4063216 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= 3916 NPrTT= 19160 LenC2= 3570 LenP2D= 11826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 5.44D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -855.323077130448 -855.449339733827 -0.126262603380 -855.383003025267 0.066336708561 -854.877561456191 0.505441569076 -854.877621915057 -0.000060458866 -854.945785412658 -0.068163497601 -855.445768136015 -0.499982723357 -855.661755357628 -0.215987221612 -855.758118971583 -0.096363613955 -855.783884065089 -0.025765093506 -855.787529459086 -0.003645393997 -855.787681809171 -0.000152350085 -855.787700754988 -0.000018945817 -855.787704486657 -0.000003731669 -855.787704868908 -0.000000382251 -855.787704891868 -0.000000022960 -855.787704898792 -0.000000006924 -855.787704899521 -0.000000000729 -855.787704899553 -0.000000000032 -855.787704899562 -0.000000000009 -855.787704900 20 8.523703627535e+02 -3.364724023249e+03 9.830519402333e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780745. IVT= 73462 IEndB= 73462 NGot= 2818572288 MDV= 2779967796 LenX= 2779967796 LenY= 2779949931 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= 8778 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= 2818571932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713839. 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= 8778 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= 5.67D-15 1.45D-09 XBig12= 1.21D+02 2.95D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.67D-15 1.45D-09 XBig12= 4.08D+01 1.75D+00. 66 vectors produced by pass 2 Test12= 5.67D-15 1.45D-09 XBig12= 9.84D-02 5.86D-02. 66 vectors produced by pass 3 Test12= 5.67D-15 1.45D-09 XBig12= 2.97D-05 6.61D-04. 35 vectors produced by pass 4 Test12= 5.67D-15 1.45D-09 XBig12= 2.31D-09 5.27D-06. 5 vectors produced by pass 5 Test12= 5.67D-15 1.45D-09 XBig12= 1.78D-13 6.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 304 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.856 -0.227 78.335 -4.296 0.918 75.793 164.067 -7.895 134.946 -18.126 10.548 136.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT479.300S Sat Sep 2 17:52:33 2017 -76.53567 -18.80928 -18.80919 -18.80522 -18.76069 -13.99790 -9.95853 -9.92780 -9.91667 -9.91565 -6.50421 -4.72069 -4.72056 -4.71989 -1.00233 -0.94890 -0.94552 -0.89450 -0.84218 -0.69447 -0.64214 -0.61264 -0.58045 -0.52774 -0.51108 -0.48225 -0.44144 -0.42520 -0.41135 -0.40405 -0.39735 -0.36770 -0.35855 -0.34982 -0.34193 -0.32954 -0.32847 -0.32274 -0.30963 -0.30366 -0.28954 -0.26726 -0.25782 -0.25073 -0.16753 -0.07218 0.00034 0.00800 0.04536 0.06219 0.07064 0.08289 0.09598 0.10348 0.10519 0.11501 0.12985 0.14139 0.15423 0.16387 0.17939 0.18589 0.19351 0.20920 0.21318 0.22681 0.24778 0.26011 0.28550 0.30517 0.32154 0.33348 0.34138 0.35220 0.37766 0.38256 0.40253 0.40870 0.42935 0.44252 0.45994 0.50863 0.54332 0.59302 0.60858 0.62327 0.65018 0.65713 0.70800 0.72345 0.74144 0.75720 0.80173 0.80946 0.82662 0.84031 0.84485 0.87198 0.89866 0.92750 0.93781 0.97683 1.00377 1.01571 1.04414 1.06096 1.08358 1.10389 1.12406 1.14492 1.19963 1.23904 1.32774 1.33667 1.43165 1.46658 1.53476 1.74482 4.56767 4.59065 4.68385 6.12151 22.48172 22.54019 22.58493 22.62371 31.50638 41.36116 41.40800 41.46481 41.53298 166.46303 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 P O O O O N C C C C H H H H H H H H H H H H 1.389398 -0.524196 -0.683359 -0.677618 -0.588666 -0.099860 -0.349428 -0.241929 -0.613279 -0.613832 0.204922 0.229969 0.256783 0.224904 0.223601 0.230713 0.192452 0.228452 0.193484 0.220326 0.403148 0.394015 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 P O O O O N C C C C 1.389398 -0.524196 -0.280211 -0.283604 -0.588666 -0.099860 0.085463 0.239758 0.033488 0.028430 0.00000 -8.53239758e-01 1.11967053e+00 2.76769968e-01 1.14856350e+02 -2.27128411e-01 7.83349430e+01 -4.29641906e+00 9.17531549e-01 7.57925335e+01 -18.9766 -8.1811 -3.1534 0.0010 0.0018 0.0020 14.0539 29.8227 62.7045 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 5.3249 29.7585 62.6277 86.9000 95.3033 157.3681 185.7259 212.5545 222.6190 235.8844 244.5410 290.2929 330.2392 349.1903 359.8799 378.5372 389.1664 443.0500 454.2490 634.1632 722.8806 737.1807 796.7783 828.1548 930.6737 1001.5207 1013.8924 1033.3543 1037.8686 1057.4326 1080.6940 1089.8526 1096.2678 1136.5518 1158.2657 1240.6161 1269.2882 1288.2486 1322.2023 1378.5211 1421.6105 1443.6002 1460.9387 1468.7698 1471.9589 1476.0525 1484.5088 1486.8361 2855.6662 2866.3787 2902.7111 3013.3995 3021.6059 3026.5410 3055.4694 3079.4768 3083.5513 3105.6272 3592.3600 3613.4521 3.1509 4.9000 2.5657 3.4990 3.4444 1.8366 1.8779 1.1322 3.8123 1.4368 2.4807 2.4769 3.4180 4.0633 4.4623 1.7636 2.9573 2.6658 4.0143 12.1001 10.7501 7.9252 1.1899 3.7733 8.7257 1.3513 1.2348 2.2521 1.5624 1.6170 2.9088 1.3956 4.1494 1.4055 1.3375 1.7640 2.5344 1.2681 1.3308 1.3744 1.1396 1.1558 1.0468 1.0712 1.0708 1.0554 1.0861 1.0535 1.0565 1.0569 1.0693 1.0605 1.0737 1.0725 1.0898 1.1007 1.1007 1.1071 1.0661 1.0665 0.0001 0.0026 0.0059 0.0156 0.0184 0.0268 0.0382 0.0301 0.1113 0.0471 0.0874 0.1230 0.2196 0.2919 0.3405 0.1489 0.2639 0.3083 0.4880 2.8671 3.3097 2.5375 0.4451 1.5247 4.4529 0.7986 0.7479 1.4169 0.9916 1.0653 2.0016 0.9767 2.9381 1.0697 1.0572 1.5997 2.4057 1.2399 1.3708 1.5388 1.3569 1.4191 1.3163 1.3615 1.3670 1.3547 1.4103 1.3721 5.0763 5.1161 5.3082 5.6739 5.7759 5.7879 5.9945 6.1502 6.1661 6.2914 8.1062 8.2042 1.2417 0.3616 3.2945 0.4110 1.3129 83.8729 14.7263 2.3165 6.2481 11.9618 26.4336 36.4627 7.3998 34.3326 61.6242 107.6375 29.6345 17.0062 7.5297 29.9379 247.3383 184.9174 3.1837 4.8628 226.2878 26.5158 118.6036 69.2277 18.9110 10.0075 21.6909 30.8349 183.2603 1.3557 3.0496 5.5224 12.3647 3.7368 1.6791 0.8353 2.6065 3.2758 9.4508 5.1704 14.6643 13.2223 25.2906 9.4338 72.0202 169.4242 97.4701 15.6176 37.5260 56.8834 9.3340 20.3556 51.3236 26.5852 61.1804 67.4493 15 8 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