Gaussian 09 GINC-KIMIK2021 CBGUSER 000212315 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.0865 0 1 AuxInfo=1/0/N:11,9,8,7,6,10,12,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20OO1O1NNC3C3C3C3C3CC3HHHHHHHH/rB:;;;;s1;s1;s6;s7s8;s2s4s6;s7;s3s4s5;s8;s9;s11;s11;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2602.inp" -scrdir="/scratch/" chk=000212315.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000212315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 11 11 11 6 7 10 12 10 12 18 12 19 20 8 10 9 11 9 13 14 15 16 17 1.4137 1.403 1.2084 1.2085 1.4245 1.4422 1.0278 1.4118 1.0069 1.014 1.3742 1.4756 1.3757 1.4668 1.4369 1.078 1.0732 1.1019 1.1033 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 10 12 12 12 19 1 1 8 1 1 9 6 6 9 7 7 8 2 2 4 7 7 7 15 15 16 3 3 4 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 7 12 18 18 19 20 20 8 10 10 9 11 11 9 13 13 8 14 14 4 6 6 15 16 17 16 17 17 4 5 5 105.3718 123.7454 118.0482 117.8766 121.437 116.27 114.3802 110.2248 117.3979 132.3749 110.4321 114.1088 135.4591 106.9483 127.0964 125.9553 107.0229 127.6857 125.2913 123.0207 123.2578 113.6681 111.6677 111.8059 111.6594 107.3768 107.3085 106.7386 124.6031 122.1583 113.0651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 12 12 18 18 10 10 18 18 19 19 20 20 1 1 10 10 1 1 8 8 1 1 11 11 1 1 1 9 9 9 6 6 13 13 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 6 6 7 7 10 10 10 10 12 12 12 12 12 12 12 12 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 11 9 9 9 9 8 10 9 11 2 6 2 6 3 5 3 5 3 4 3 4 9 13 9 13 2 4 2 4 8 14 8 14 15 16 17 15 16 17 7 14 7 14 -0.0394 179.472 0.0476 -179.889 14.1267 -168.4557 -172.6185 4.799 28.4634 -156.2488 -144.8021 30.4857 -158.2175 26.3638 -10.9453 173.636 0.0171 179.9444 -179.3956 0.5317 178.264 0.8534 -2.3566 -179.7672 -0.038 -179.924 179.8796 -0.0064 179.9478 -59.7154 59.7998 0.0324 120.3692 -120.1156 0.0126 179.902 -179.9158 -0.0263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 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 20 20 20 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= 20376 LenC2= 3609 LenP2D= 12569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.53D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.01068 0.01092 0.01207 0.01307 0.01361 0.01640 0.01643 0.01737 0.01906 0.02000 0.02175 0.04257 0.04926 0.05398 0.07409 0.07586 0.13716 0.15164 0.15540 0.16000 0.16001 0.16013 0.16022 0.16102 0.21128 0.22915 0.23830 0.24466 0.24987 0.25051 0.25094 0.27757 0.30744 0.33273 0.33399 0.33471 0.35589 0.36239 0.36370 0.37176 0.38498 0.39375 0.39946 0.41526 0.43046 0.43207 0.44330 0.45850 0.46629 0.47368 0.56137 0.83191 0.99989 RFO step: Lambda=-1.87575253D-07. 1 2 3 0.00092327 0.00000114 0.00000000 0.00000205 0.00000168 0.00000168 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.69266 2.67066 2.37809 2.36872 2.67227 2.70038 1.93693 2.64024 1.92460 1.92345 2.62043 2.79594 2.62721 2.82080 2.72620 2.05511 2.05620 2.08215 2.08948 2.08944 1.86587 2.20830 2.01235 2.05991 2.15805 2.03359 2.07497 1.90393 2.07582 2.30343 1.90071 2.03818 2.34430 1.87215 2.17884 2.23219 1.88212 2.19006 2.21101 2.19387 2.12295 1.96622 1.91666 1.94613 1.94559 1.88790 1.88795 1.87757 2.18548 2.14747 1.94985 -0.00044 3.14094 -0.00005 -3.14093 0.12907 -3.03097 -3.09232 0.03083 0.28199 -2.88908 -2.77787 0.33424 -2.91278 0.25755 0.03154 -3.08132 0.00074 3.14028 -3.14060 -0.00106 3.13140 0.00740 -0.01046 -3.13446 0.00050 -3.13982 3.14121 0.00089 -3.14108 -1.04873 1.05005 0.00145 2.09379 -2.09061 -0.00077 3.13953 -3.14022 0.00008 -0.00005 0.00008 -0.00004 -0.00003 -0.00006 -0.00006 0.00002 0.00000 -0.00007 -0.00006 -0.00006 -0.00002 -0.00010 -0.00001 0.00002 -0.00004 -0.00004 0.00000 -0.00002 -0.00002 0.00004 0.00006 -0.00002 -0.00004 -0.00004 0.00002 0.00002 -0.00003 0.00003 0.00001 -0.00005 -0.00001 0.00006 0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00006 -0.00004 0.00011 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00004 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00001 -0.00005 0.00004 0.00007 0.00005 -0.00004 0.00006 0.00001 -0.00004 0.00001 -0.00002 -0.00001 -0.00011 0.00000 0.00002 -0.00004 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00006 -0.00014 0.00017 -0.00008 -0.00043 0.00011 0.00004 0.00007 -0.00008 0.00001 0.00000 -0.00005 0.00005 -0.00004 0.00009 -0.00005 0.00002 0.00002 -0.00004 -0.00005 0.00002 0.00004 -0.00005 -0.00004 -0.00004 0.00005 0.00005 0.00004 -0.00001 0.00016 -0.00017 -0.00066 -0.00040 0.00037 0.00033 0.00057 0.00110 -0.00008 0.00045 0.00166 0.00135 0.00231 0.00200 0.00157 0.00188 0.00008 0.00039 0.00069 0.00028 0.00038 -0.00003 0.00025 -0.00026 0.00059 0.00008 0.00004 -0.00006 0.00010 -0.00001 0.00003 0.00003 0.00002 -0.00003 -0.00003 -0.00003 -0.00045 -0.00034 -0.00003 0.00008 -0.00010 0.00022 -0.00007 -0.00003 -0.00005 -0.00012 0.00001 0.00013 -0.00008 -0.00005 -0.00007 0.00008 -0.00015 0.00001 0.00011 -0.00007 -0.00005 0.00000 -0.00003 -0.00004 0.00019 0.00026 -0.00018 -0.00011 -0.00026 0.00002 -0.00007 -0.00016 0.00013 0.00002 -0.00017 -0.00009 0.00026 0.00010 0.00010 -0.00020 0.00004 0.00001 -0.00006 -0.00024 -0.00008 0.00032 0.00006 -0.00005 -0.00006 -0.00001 0.00000 0.00006 -0.00012 -0.00016 0.00027 -0.00007 -0.00003 -0.00011 -0.00003 -0.00057 -0.00043 -0.00103 -0.00088 -0.00117 -0.00130 -0.00070 -0.00083 0.00123 0.00135 -0.00058 -0.00046 0.00021 0.00013 0.00016 0.00008 0.00005 -0.00008 0.00011 -0.00003 0.00024 0.00008 0.00014 -0.00002 -0.00019 -0.00019 -0.00019 -0.00009 -0.00009 -0.00009 -0.00028 -0.00012 -0.00020 -0.00004 -0.00015 0.00026 0.00000 0.00001 -0.00008 -0.00006 0.00003 0.00009 -0.00007 -0.00007 -0.00008 -0.00003 -0.00016 0.00003 0.00007 -0.00008 -0.00006 -0.00001 -0.00005 -0.00006 0.00013 0.00013 -0.00001 -0.00019 -0.00068 0.00014 -0.00002 -0.00008 0.00006 0.00003 -0.00017 -0.00014 0.00030 0.00005 0.00019 -0.00025 0.00007 0.00003 -0.00009 -0.00029 -0.00006 0.00036 0.00000 -0.00009 -0.00010 0.00004 0.00005 0.00010 -0.00012 0.00000 0.00011 -0.00073 -0.00043 0.00026 0.00030 0.00000 0.00067 -0.00111 -0.00043 0.00049 0.00005 0.00161 0.00117 0.00281 0.00324 -0.00049 -0.00006 0.00090 0.00041 0.00054 0.00005 0.00030 -0.00034 0.00069 0.00005 0.00028 0.00002 0.00024 -0.00003 -0.00016 -0.00016 -0.00017 -0.00012 -0.00012 -0.00012 -0.00073 -0.00046 -0.00023 0.00004 2.69251 2.67092 2.37809 2.36874 2.67219 2.70033 1.93696 2.64033 1.92453 1.92338 2.62035 2.79591 2.62705 2.82083 2.72627 2.05503 2.05614 2.08214 2.08943 2.08939 1.86600 2.20844 2.01234 2.05972 2.15737 2.03372 2.07495 1.90385 2.07588 2.30346 1.90054 2.03804 2.34460 1.87221 2.17903 2.23195 1.88218 2.19009 2.21091 2.19358 2.12289 1.96658 1.91666 1.94604 1.94549 1.88794 1.88800 1.87767 2.18535 2.14747 1.94996 -0.00118 3.14051 0.00022 -3.14064 0.12906 -3.03029 -3.09343 0.03040 0.28248 -2.88904 -2.77626 0.33541 -2.90997 0.26078 0.03105 -3.08138 0.00164 3.14069 -3.14006 -0.00101 3.13170 0.00706 -0.00977 -3.13441 0.00078 -3.13981 3.14145 0.00086 -3.14124 -1.04890 1.04988 0.00133 2.09367 -2.09073 -0.00150 3.13907 -3.14045 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000033 0.004736 0.000924 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.931461e-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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 11 11 11 6 7 10 12 10 12 18 12 19 20 8 10 9 11 9 13 14 15 16 17 1.4249 1.4133 1.2584 1.2535 1.4141 1.429 1.025 1.3972 1.0185 1.0178 1.3867 1.4795 1.3903 1.4927 1.4426 1.0875 1.0881 1.1018 1.1057 1.1057 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 10 10 12 12 12 19 1 1 8 1 1 9 6 6 9 7 7 8 2 2 4 7 7 7 15 15 16 3 3 4 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 7 12 18 18 19 20 20 8 10 10 9 11 11 9 13 13 8 14 14 4 6 6 15 16 17 16 17 17 4 5 5 106.9062 126.5265 115.2993 118.024 123.6473 116.516 118.8869 109.0873 118.9359 131.9768 108.9025 116.779 134.3185 107.2664 124.8381 127.8953 107.8375 125.4811 126.6813 125.6994 121.636 112.656 109.8164 111.505 111.474 108.1686 108.1717 107.577 125.2186 123.0408 111.718 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 7 7 6 6 12 12 18 18 10 10 18 18 19 19 20 20 1 1 10 10 1 1 8 8 1 1 11 11 1 1 1 9 9 9 6 6 13 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 6 6 7 7 10 10 10 10 12 12 12 12 12 12 12 12 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 11 9 9 9 8 10 9 11 2 6 2 6 3 5 3 5 3 4 3 4 9 13 9 13 2 4 2 4 8 14 8 14 15 16 17 15 16 17 7 14 7 -0.0254 179.9624 -0.0027 -179.9622 7.3951 -173.6616 -177.1769 1.7664 16.1569 -165.5323 -159.1603 19.1504 -166.8899 14.7564 1.8073 -176.5465 0.0424 179.9246 -179.9432 -0.061 179.416 0.424 -0.5995 -179.5916 0.0285 -179.8986 179.978 0.051 -179.9704 -60.088 60.1633 0.0831 119.9655 -119.7832 -0.0439 179.882 -179.9214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.0865 AuxInfo=1/0/N:11,9,8,7,6,10,12,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20OO1O1NNC3C3C3C3C3CC3HHHHHHHH/rB:;;;;s1;s1;s6;s7s8;s2s4s6;s7;s3s4s5;s8;s9;s11;s11;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.592974 0.000000 4.915758 2.929797 0.000000 2.698541 2.316278 2.349478 0.000000 4.796429 4.189080 2.295600 2.380881 0.000000 1.413732 2.365020 4.355224 2.427798 4.790552 0.000000 1.403031 4.605233 6.254387 4.084645 6.189912 2.240250 0.000000 2.286969 3.064756 5.509532 3.771476 6.139243 1.374180 2.261600 0.000000 2.282289 4.405118 6.578703 4.598297 6.895499 2.259267 1.375748 1.436909 0.000000 2.469027 1.208350 2.974246 1.424458 3.697553 1.475634 3.628481 2.607535 3.720876 0.000000 2.408551 5.935650 7.221522 5.006726 6.809160 3.598674 1.466772 3.721483 2.630708 4.863146 0.000000 4.113587 2.902787 1.208486 1.442235 1.411785 3.792345 5.505380 5.082810 6.004285 2.528157 6.362271 0.000000 3.331097 3.059232 5.790882 4.374008 6.709501 2.199432 3.301764 1.078014 2.246293 3.027721 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13238 0.85928 0.95436 0.89974 1.05660 1.14377 1.22733 0.23280 0.32089 0.45927 1.13245 0.85921 0.97626 0.83275 1.27443 1.12073 1.01347 0.36810 0.23859 0.34814 1.13245 0.85923 0.97609 0.82733 1.22792 1.14114 1.04258 0.34753 0.30773 0.32120 1.15918 0.83113 0.82529 0.72768 0.96044 0.97917 1.17277 0.15340 0.17645 0.50669 1.15917 0.83127 0.82969 0.72934 0.99830 1.03687 1.09861 0.24841 0.30378 0.39116 1.17440 0.81390 0.77264 0.35510 0.92558 0.74352 0.88781 -0.05457 -0.04270 0.23440 1.17447 0.81402 0.77972 0.28590 0.71959 0.96601 0.83509 -0.08951 -0.06563 0.20292 1.17434 0.81416 0.75621 0.50907 0.89152 0.96839 0.77751 0.01936 0.18683 0.22819 1.17430 0.81421 0.75023 0.50190 0.94412 0.89481 0.81780 0.18747 0.04094 0.26314 1.17445 0.81401 0.79142 0.20894 0.90894 0.85368 0.76684 0.10359 0.06562 0.14597 1.17412 0.81435 0.72364 0.71311 0.92923 0.89492 0.93963 0.21426 0.17196 0.21821 1.17449 0.81442 0.79486 0.13656 0.84685 0.84279 0.80580 0.14024 0.06846 0.12270 0.51139 0.20244 0.51642 0.21111 0.50686 0.24909 0.50612 0.24721 0.50549 0.24423 0.48572 0.17723 0.50073 0.19730 0.49268 0.17215 4.5082 5.2628 -2.1919 7.2681 -59.7471 -64.7533 -71.6153 -12.8511 8.2488 -2.1721 5.6248 0.6186 -6.2435 -12.8511 8.2488 -2.1721 27.0075 -6.3568 -13.6782 5.2047 43.9270 -32.6210 -4.3146 -2.2405 -11.9141 8.7147 -2267.5699 -645.8179 -113.5000 -139.7137 149.6692 -20.4383 -29.9945 55.1993 -11.1314 -453.5726 -483.6443 -124.8971 -17.7767 36.6988 9.4652 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:11,9,8,7,6,10,12,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20OO1O1NNC3C3C3C3C3CC3HHHHHHHH/rB:;;;;s1;s1;s6;s7s8;s2s4s6;s7;s3s4s5;s8;s9;s11;s11;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.657651 0.000000 5.037589 2.971508 0.000000 2.714300 2.379116 2.383093 0.000000 4.670141 4.325458 2.330874 2.339144 0.000000 1.424892 2.392893 4.429640 2.408445 4.710343 0.000000 1.413250 4.672324 6.401113 4.111032 6.066115 2.280088 0.000000 2.290288 3.067359 5.600284 3.764138 6.083025 1.386672 2.289707 0.000000 2.281033 4.424683 6.696972 4.601012 6.798756 2.278511 1.390258 1.442641 0.000000 2.501880 1.258430 3.010934 1.414105 3.688278 1.479549 3.676683 2.618460 3.742073 0.000000 2.475151 6.053617 7.435532 5.096296 6.708359 3.676790 1.492704 3.771691 2.657198 4.960468 0.000000 4.115990 3.004873 1.253473 1.428981 1.397154 3.786037 5.522271 5.096785 6.014915 2.539121 6.430011 0.000000 3.336750 2.997337 5.831818 4.339774 6.664067 2.197388 3.345626 1.087519 2.278423 3.004656 4.806609 5.539846 0.000000 3.330285 5.334292 7.739885 5.683474 7.885949 3.331220 2.207454 2.267281 1.088096 4.768145 3.070094 7.092956 2.760644 0.000000 3.398069 6.804335 8.417887 6.090051 7.790153 4.413784 2.134788 4.185278 2.837839 5.801024 1.101826 7.455670 5.113894 2.837960 0.000000 2.789398 6.357429 7.543157 5.171854 6.537510 4.069819 2.158896 4.342186 3.361988 5.217429 1.105706 6.442064 5.386372 3.822754 1.787840 0.000000 2.789445 6.359545 7.415608 5.174815 6.606494 4.069198 2.158496 4.341255 3.360758 5.216721 1.105686 6.409880 5.384842 3.820566 1.787859 1.784244 0.000000 2.187121 3.238000 3.245636 1.024980 2.485481 2.461701 3.587254 3.837201 4.359934 2.071013 4.345883 2.113978 4.619582 5.442775 5.396231 4.339403 4.357378 0.000000 4.392256 4.754295 3.248645 2.550618 1.018455 4.691609 5.724314 6.063127 6.598747 3.924984 6.196566 2.136850 6.760705 7.669885 7.286793 5.889180 6.118209 2.322195 0.000000 5.676035 5.030840 2.539059 3.266767 1.017847 5.668400 7.073795 7.029636 7.792378 4.552824 7.696255 2.063451 7.554533 8.880344 8.783269 7.513922 7.547451 3.489136 1.753517 0.000000 1.9337108 0.4961462 0.3990946 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 20376 LenC2= 3602 LenP2D= 12527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.61D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -605.659195885207 -605.359096309337 0.300099575871 -605.878687479085 -0.519591169748 -605.960370876813 -0.081683397728 -605.980693314316 -0.020322437503 -605.984895423274 -0.004202108958 -605.985573689954 -0.000678266680 -605.985595973413 -0.000022283458 -605.985599993287 -0.000004019874 -605.985590589903 0.000009403384 -605.985590193652 0.000000396250 -605.985590731457 -0.000000537805 -605.985590729532 0.000000001925 -605.985590746683 -0.000000017151 -605.985590747754 -0.000000001071 -605.985590747797 -0.000000000043 -605.985590747805 -0.000000000008 -605.985590747818 -0.000000000013 -605.985590748 18 6.038064024384e+02 -2.756950589767e+03 8.777368299458e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.77367509e+00 2.07054838e+00 -8.62370108e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.001076425 -0.006307872 -0.000326142 -0.030616443 -0.069010069 -0.005816898 -0.034314777 -0.047379330 0.032249918 -0.000601228 0.009035727 -0.001121163 0.005035838 -0.007767305 -0.001885491 -0.017398804 0.003134852 0.001379630 0.002753983 0.009809922 0.000575385 0.005307993 -0.002886773 -0.000755188 -0.005706048 -0.004713843 -0.000290814 0.022477216 0.062422705 0.003743903 0.013718812 0.013936748 0.001555775 0.029459335 0.045778638 -0.026695469 -0.003811190 -0.006192527 -0.000426506 0.010587883 -0.001226275 -0.000057481 -0.000119101 -0.001542084 -0.000190905 -0.000789193 0.000823499 -0.001750738 -0.000703455 0.000377622 0.001489901 -0.000636675 -0.003260045 -0.000178611 0.009492491 0.006178061 -0.008279030 -0.005213062 -0.001211650 0.006779925 0.069010069 0.018191459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -605.996100053129 -605.996140600336 -0.000040547206 -605.996140698783 -0.000000098447 -605.996140732389 -0.000000033606 -605.996140852125 -0.000000119736 -605.996140856988 -0.000000004863 -605.996140857392 -0.000000000404 -605.996140857432 -0.000000000040 -605.996140857448 -0.000000000016 -605.996140857 9 6.032892028961e+02 -2.745334440643e+03 8.722400224420e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.849478 -18.745351 -18.736701 -14.045082 -14.028284 -10.040737 -10.023008 -9.987765 -9.974471 -9.928719 -9.925967 -9.925711 -1.035309 -0.972700 -0.949388 -0.863240 -0.824695 -0.751424 -0.736423 -0.668948 -0.614864 -0.557216 -0.542256 -0.523296 -0.516414 -0.498228 -0.461467 -0.431459 -0.428353 -0.399793 -0.390946 -0.381339 -0.376619 -0.367272 -0.360691 -0.353073 -0.344035 -0.341369 -0.269881 -0.242405 -0.237972 -0.226250 -0.219301 -0.202937 -0.088807 -0.023184 0.003767 0.033581 0.049930 0.057031 0.075234 0.088277 0.108322 0.112944 0.120788 0.126370 0.132162 0.148426 0.155065 0.161560 0.181300 0.208296 0.216432 0.222382 0.226753 0.251201 0.258995 0.264799 0.277182 0.288747 0.300461 0.323501 0.337754 0.338775 0.344733 0.357493 0.367334 0.376719 0.387161 0.403322 0.415859 0.430650 0.444200 0.449197 0.472730 0.497050 0.509731 0.520583 0.533008 0.548777 0.564658 0.600377 0.635178 0.678280 0.697197 0.725603 0.747258 0.754107 0.775594 0.787131 0.800464 0.809602 0.810700 0.851051 0.872543 0.909177 0.918269 0.934196 0.962061 0.986535 1.036952 1.053465 1.055650 1.073020 1.106715 1.160112 1.200735 1.240941 1.303089 1.342734 1.385460 1.645721 1.668408 1.721992 22.289800 22.378624 22.399823 22.533013 22.593236 22.624728 22.715741 31.426355 31.464633 41.486273 41.537643 41.550999 29.115987 29.117160 29.117437 22.044512 22.046481 15.960994 15.957318 15.957297 15.954250 15.954868 15.954956 15.955857 2.470429 2.362089 2.625031 2.241432 2.078998 1.823033 1.672271 1.620887 1.743278 1.719849 1.830661 1.529725 1.551086 1.465114 1.567921 1.327580 1.480565 1.265932 1.304204 1.448634 1.363835 1.800994 2.249728 2.155747 2.055254 1.854457 1.552743 2.009386 2.083235 2.245845 1.489255 2.518287 1.976308 1.973876 1.993226 1.534697 2.076643 1.991766 1.331479 1.482801 1.418289 1.429899 1.850504 1.316357 1.652398 1.844764 0.951815 1.639855 1.739061 1.483900 1.361830 1.673270 1.343071 1.305119 1.530317 1.725001 1.843087 1.354156 1.574326 1.799677 1.633420 1.452965 1.461637 2.248387 2.156125 2.291537 1.754453 1.590210 2.087795 2.387507 2.088316 2.119019 2.679147 2.623250 2.201508 2.787965 3.100851 2.135532 1.934623 2.636929 2.408760 2.299235 2.604286 2.686086 2.625978 2.613829 2.586865 2.655449 2.706787 2.786461 2.665312 2.974251 2.915213 2.961458 3.102872 2.911320 2.902326 2.815913 2.528256 2.663943 2.658654 2.852908 2.732195 2.733360 3.183831 2.609028 3.412423 2.934870 3.642870 5.129329 5.177668 5.330416 57.407362 57.395951 57.409795 57.406083 57.391918 57.384833 57.387407 80.073898 80.076196 105.844205 105.847325 105.844842 6.032892028961D+02 PT918.200S 2017-11-18T17:26:43.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N C C C C C C C H H H H H H H H -0.286412 -0.164139 -0.183212 -0.492223 -0.626591 0.189919 0.377420 -0.325590 -0.388912 0.166545 -0.793430 0.252824 0.286167 0.272462 0.244041 0.246664 0.250276 0.337049 0.301967 0.335174 0.00000 -10.04074 -10.02301 -9.98776 -9.97447 -9.92872 -9.92597 -9.92571 -1.03531 -0.97270 -0.94939 -0.86324 -0.82470 -0.75142 -0.73642 -0.66895 -0.61486 -0.55722 -0.54226 -0.52330 -0.51641 -0.49823 -0.46147 -0.43146 -0.42835 -0.39979 -0.39095 -0.38134 -0.37662 -0.36727 -0.36069 -0.35307 -0.34404 -0.34137 -0.26988 -0.24240 -0.23797 -0.22625 -0.21930 -0.20294 -0.08881 -0.02318 0.00377 0.03358 0.04993 0.05703 0.07523 0.08828 0.10832 0.11294 0.12079 0.12637 0.13216 0.14843 0.15507 0.16156 0.18130 0.20830 0.21643 0.22238 0.22675 0.25120 0.25900 0.26480 0.27718 0.28875 0.30046 0.32350 0.33775 0.33877 0.34473 0.35749 0.36733 0.37672 0.38716 0.40332 0.41586 0.43065 0.44420 0.44920 0.47273 0.49705 0.50973 0.52058 0.53301 0.54878 0.56466 0.60038 0.63518 0.67828 0.69720 0.72560 0.74726 0.75411 0.77559 0.78713 0.80046 0.80960 0.81070 0.85105 0.87254 0.90918 0.91827 0.93420 0.96206 0.98653 1.03695 1.05346 1.05565 1.07302 1.10672 1.16011 1.20073 1.24094 1.30309 1.34273 1.38546 1.64572 1.66841 1.72199 22.28980 22.37862 22.39982 22.53301 22.59324 22.62473 22.71574 31.42636 31.46463 41.48627 41.53764 41.55100 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84948 -18.74535 -18.73670 -14.04508 -14.02828 -10.04074 -10.02301 -9.98776 -9.97447 -9.92872 -9.92597 -9.92571 -1.03531 -0.97270 -0.94939 -0.86324 -0.82470 -0.75142 -0.73642 -0.66895 -0.61486 -0.55722 -0.54226 -0.52330 -0.51641 -0.49823 -0.46147 -0.43146 -0.42835 -0.39979 -0.39095 -0.38134 -0.37662 -0.36727 -0.36069 -0.35307 -0.34404 -0.34137 -0.26988 -0.24240 -0.23797 -0.22625 -0.21930 -0.20294 -0.08881 -0.02318 0.00377 0.03358 0.04993 0.05703 0.07523 0.08828 0.10832 0.11294 0.12079 0.12637 0.13216 0.14843 0.15507 0.16156 0.18130 0.20830 0.21643 0.22238 0.22675 0.25120 0.25900 0.26480 0.27718 0.28875 0.30046 0.32350 0.33775 0.33877 0.34473 0.35749 0.36733 0.37672 0.38716 0.40332 0.41586 0.43065 0.44420 0.44920 0.47273 0.49705 0.50973 0.52058 0.53301 0.54878 0.56466 0.60038 0.63518 0.67828 0.69720 0.72560 0.74726 0.75411 0.77559 0.78713 0.80046 0.80960 0.81070 0.85105 0.87254 0.90918 0.91827 0.93420 0.96206 0.98653 1.03695 1.05346 1.05565 1.07302 1.10672 1.16011 1.20073 1.24094 1.30309 1.34273 1.38546 1.64572 1.66841 1.72199 22.28980 22.37862 22.39982 22.53301 22.59324 22.62473 22.71574 31.42636 31.46463 41.48627 41.53764 41.55100 0.58055 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.12039 0.01032 0.00839 0.00424 -0.00289 0.05290 0.00559 0.01269 0.00353 -0.00051 -0.01943 0.00025 0.02436 -0.02554 0.00784 0.00182 0.00324 -0.00042 -0.01261 -0.00741 -0.00091 -0.01389 0.00456 -0.00888 -0.02526 0.01723 -0.00002 0.00098 0.00433 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100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13238 0.85931 0.95209 0.90225 1.05584 1.13907 1.22753 0.24614 0.32495 0.46360 1.13256 0.85912 0.98098 0.85583 1.28432 1.07091 1.00995 0.39713 0.24185 0.36148 1.13254 0.85916 0.97913 0.84709 1.18721 1.14411 1.04472 0.34015 0.32099 0.36532 1.15916 0.83114 0.82719 0.71941 0.96827 0.98401 1.16776 0.13567 0.16813 0.50018 1.15911 0.83135 0.82294 0.72444 1.00320 0.98023 1.16176 0.25873 0.21607 0.48854 1.17443 0.81391 0.77255 0.37026 0.92571 0.73057 0.88490 -0.05946 -0.03972 0.23995 1.17452 0.81405 0.77841 0.31008 0.70896 0.95787 0.82961 -0.07760 -0.06830 0.20813 1.17437 0.81417 0.75644 0.51805 0.88586 0.96509 0.77111 0.01682 0.18198 0.22699 1.17434 0.81422 0.75054 0.51148 0.93936 0.88654 0.81224 0.18600 0.03073 0.26730 1.17449 0.81406 0.78923 0.22763 0.89574 0.84863 0.75879 0.09845 0.05690 0.15793 1.17415 0.81437 0.72382 0.72022 0.92254 0.88683 0.93928 0.20786 0.16957 0.21814 1.17452 0.81446 0.79540 0.12520 0.84274 0.85251 0.78374 0.13235 0.05528 0.14088 0.50680 0.20979 0.51050 0.22658 0.50666 0.24895 0.50510 0.24970 0.50483 0.24724 0.48892 0.17781 0.49286 0.19780 0.48717 0.16608 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N C C C C C C C H H H H H H H H -0.303151 -0.194126 -0.220423 -0.460915 -0.646373 0.186894 0.364273 -0.310885 -0.372747 0.178147 -0.776798 0.282913 0.283411 0.262914 0.244384 0.245204 0.247924 0.333269 0.309339 0.346746 0.00000 2.03328044e+00 2.55176871e+00 -5.05486254e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1681 6.4859 -1.2848 8.3921 -64.0782 -63.2937 -71.7547 -15.2942 4.5438 -1.2167 2.2973 3.0818 -5.3792 -15.2942 4.5438 -1.2167 59.7524 14.0243 -7.0833 1.4645 55.6758 -17.7409 -3.4236 -2.4567 -8.3486 3.5984 -2408.7139 -661.9977 -90.3447 -183.4879 82.5121 -76.1597 -18.8161 31.0037 -2.2088 -446.8519 -480.7665 -132.4632 -0.3018 23.6529 9.8269 0 -605.9961409 9.62E-9 5.781E-5 1.7080032,2.2912798,-3.999283,-11.3708882,3.378235,-0.9046166 C01 [X(C7H8N2O3)] 2.0332804 2.5517687 -0.5054863 @ -0.000063724 -0.000084935 -0.000067668 0.000005575 0.000034586 0.000043172 0.000020391 0.000020191 0.000000398 -0.000124115 -0.000176456 0.000033483 -0.000070026 0.000082018 0.000047898 0.000002418 -0.000045603 0.000105198 0.000181138 -0.000062048 0.000004204 -0.000071315 0.000016022 -0.000075893 -0.000018378 0.000064051 0.000043667 0.000055538 0.000111449 -0.000071442 -0.000021608 0.000044658 0.000001774 0.000085666 0.000041998 -0.000069957 0.000014539 0.000038571 -0.000009206 -0.000037819 0.000015820 0.000005690 -0.000000386 -0.000001784 0.000000969 0.000003240 -0.000021694 0.000008972 0.000001211 -0.000020331 -0.000014858 0.000007931 0.000024137 0.000019233 -0.000025237 -0.000072233 0.000004883 0.000054962 -0.000008416 -0.000010518 160.0865 AuxInfo=1/0/N:11,9,8,7,6,10,12,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20OO1O1NNC3C3C3C3C3CC3HHHHHHHH/rB:;;;;s1;s1;s6;s7s8;s2s4s6;s7;s3s4s5;s8;s9;s11;s11;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000212315 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H8N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:11,9,8,7,6,10,12,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20OO1O1NNC3C3C3C3C3CC3HHHHHHHH/rB:;;;;s1;s1;s6;s7s8;s2s4s6;s7;s3s4s5;s8;s9;s11;s11;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23710.inp" -scrdir="/scratch/" chk=000212315-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000212315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000192 0.000060 0.007476 0.001455 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.176505e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 663.8091278232 136 320 136 44 44 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:11,9,8,7,6,10,12,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20OO1O1NNC3C3C3C3C3CC3HHHHHHHH/rB:;;;;s1;s1;s6;s7s8;s2s4s6;s7;s3s4s5;s8;s9;s11;s11;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.657650 0.000000 5.037588 2.971508 0.000000 2.714300 2.379116 2.383093 0.000000 4.670141 4.325458 2.330874 2.339143 0.000000 1.424892 2.392892 4.429639 2.408445 4.710342 0.000000 1.413250 4.672324 6.401112 4.111032 6.066115 2.280088 0.000000 2.290288 3.067358 5.600284 3.764138 6.083025 1.386672 2.289707 0.000000 2.281033 4.424683 6.696971 4.601012 6.798756 2.278511 1.390257 1.442642 0.000000 2.501880 1.258430 3.010934 1.414105 3.688278 1.479549 3.676683 2.618460 3.742073 0.000000 2.475150 6.053616 7.435532 5.096295 6.708359 3.676790 1.492704 3.771691 2.657197 4.960468 0.000000 4.115990 3.004873 1.253472 1.428981 1.397154 3.786037 5.522271 5.096785 6.014915 2.539121 6.430011 0.000000 3.336749 2.997337 5.831817 4.339773 6.664066 2.197388 3.345626 1.087519 2.278424 3.004656 4.806609 5.539846 0.000000 3.330285 5.334292 7.739884 5.683474 7.885948 3.331220 2.207454 2.267281 1.088095 4.768145 3.070093 7.092956 2.760644 0.000000 3.398068 6.804334 8.417887 6.090051 7.790152 4.413785 2.134788 4.185278 2.837839 5.801023 1.101826 7.455671 5.113894 2.837960 0.000000 2.789398 6.357429 7.543156 5.171854 6.537510 4.069819 2.158896 4.342186 3.361987 5.217429 1.105706 6.442064 5.386372 3.822754 1.787839 0.000000 2.789445 6.359545 7.415607 5.174814 6.606494 4.069198 2.158497 4.341255 3.360757 5.216720 1.105686 6.409881 5.384841 3.820565 1.787859 1.784244 0.000000 2.187121 3.238000 3.245636 1.024979 2.485481 2.461700 3.587254 3.837201 4.359933 2.071013 4.345883 2.113978 4.619581 5.442775 5.396231 4.339403 4.357378 0.000000 4.392256 4.754295 3.248644 2.550618 1.018454 4.691609 5.724314 6.063127 6.598747 3.924984 6.196566 2.136850 6.760705 7.669885 7.286793 5.889181 6.118209 2.322195 0.000000 5.676035 5.030840 2.539059 3.266767 1.017848 5.668400 7.073796 7.029636 7.792378 4.552825 7.696255 2.063451 7.554532 8.880344 8.783269 7.513922 7.547451 3.489136 1.753516 0.000000 C7H8N2O3 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 0 160.0865 AuxInfo=1/0/N:11,9,8,7,6,10,12,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20OO1O1NNC3C3C3C3C3CC3HHHHHHHH/rB:;;;;s1;s1;s6;s7s8;s2s4s6;s7;s3s4s5;s8;s9;s11;s11;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 1.9337113 0.4961462 0.3990946 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= 20376 LenC2= 3602 LenP2D= 12527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.61D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -605.660409263530 -605.163207351304 0.497201912226 -605.707249606948 -0.544042255644 -605.984174142266 -0.276924535317 -605.988546412095 -0.004372269830 -605.995213215240 -0.006666803145 -605.996053561076 -0.000840345836 -605.996122281509 -0.000068720434 -605.996150585916 -0.000028304407 -605.996155059310 -0.000004473394 -605.996139218281 0.000015841029 -605.996139007879 0.000000210402 -605.996139335985 -0.000000328106 -605.996139350892 -0.000000014907 -605.996139360881 -0.000000009989 -605.996139363674 -0.000000002793 -605.996139363729 -0.000000000055 -605.996139363741 -0.000000000012 -605.996139363752 -0.000000000010 -605.996139364 19 6.032892056742e+02 -2.745334542163e+03 8.722400693017e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690274. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.43D-15 1.59D-09 XBig12= 3.00D+02 1.38D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.43D-15 1.59D-09 XBig12= 9.71D+01 1.82D+00. 60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 3.89D-01 7.37D-02. 60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 2.19D-04 1.95D-03. 46 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 4.50D-08 2.67D-05. 7 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 4.08D-12 1.80D-07. 2 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 5.70D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 295 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.573 3.010 112.636 -0.863 -1.845 48.585 252.276 25.548 244.429 -4.736 -5.517 73.410 (Enter /mnt/data/applications/G09/g09/l716.exe) PT540.200S 2017-11-18T17:31:04.000+01:00 -18.84948 -18.74535 -18.73670 -14.04508 -14.02829 -10.04074 -10.02301 -9.98776 -9.97447 -9.92872 -9.92597 -9.92571 -1.03531 -0.97270 -0.94939 -0.86324 -0.82470 -0.75142 -0.73642 -0.66895 -0.61486 -0.55722 -0.54226 -0.52330 -0.51641 -0.49823 -0.46147 -0.43146 -0.42835 -0.39979 -0.39095 -0.38134 -0.37662 -0.36727 -0.36069 -0.35307 -0.34404 -0.34137 -0.26988 -0.24240 -0.23797 -0.22625 -0.21930 -0.20294 -0.08881 -0.02318 0.00377 0.03358 0.04993 0.05703 0.07523 0.08828 0.10832 0.11294 0.12079 0.12637 0.13216 0.14843 0.15506 0.16156 0.18130 0.20830 0.21643 0.22238 0.22675 0.25121 0.25899 0.26480 0.27719 0.28876 0.30046 0.32350 0.33776 0.33877 0.34473 0.35749 0.36734 0.37672 0.38716 0.40332 0.41586 0.43065 0.44419 0.44921 0.47273 0.49705 0.50973 0.52058 0.53301 0.54877 0.56466 0.60038 0.63518 0.67828 0.69720 0.72561 0.74725 0.75410 0.77559 0.78713 0.80047 0.80960 0.81070 0.85105 0.87254 0.90918 0.91827 0.93420 0.96206 0.98653 1.03695 1.05347 1.05565 1.07302 1.10672 1.16011 1.20073 1.24094 1.30309 1.34274 1.38547 1.64572 1.66841 1.72199 22.28980 22.37862 22.39982 22.53301 22.59324 22.62473 22.71574 31.42636 31.46464 41.48627 41.53764 41.55100 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 O O O N N C C C C C C C H H H H H H H H -0.303149 -0.194117 -0.220428 -0.460927 -0.646380 0.186889 0.364271 -0.310878 -0.372746 0.178129 -0.776804 0.282950 0.283408 0.262913 0.244385 0.245205 0.247925 0.333267 0.309340 0.346747 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C C C C C -0.303149 -0.194117 -0.220428 -0.127661 0.009708 0.186889 0.364271 -0.027470 -0.109833 0.178129 -0.039289 0.282950 0.00000 2.05044932e+00 2.54687089e+00 -4.58637575e-01 1.49573317e+02 3.01029426e+00 1.12636038e+02 -8.63110123e-01 -1.84537110e+00 4.85849652e+01 -2.8203 -2.0065 -0.0007 -0.0006 0.0006 5.7185 31.5579 62.3425 87.2289 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.5502 62.3403 87.2274 105.1508 113.1786 164.7616 202.3783 271.0165 295.4746 332.6977 372.8231 406.1542 488.5862 539.0424 559.9203 581.7363 609.7944 654.6163 661.6529 705.2633 742.6881 820.8449 829.6816 888.1865 898.7591 917.8634 924.4131 984.4732 1025.4717 1046.0916 1053.1872 1106.6919 1184.4118 1206.7236 1252.4436 1300.1016 1339.9622 1405.8790 1456.9372 1457.1584 1468.0890 1546.1152 1596.5014 1608.9573 1628.9615 1692.3780 2985.6397 3062.5913 3108.0999 3226.8150 3247.5705 3500.6660 3530.6168 3686.2436 5.6602 4.1765 4.8115 4.9906 1.0861 5.7921 6.8591 3.7372 4.4618 5.5234 1.9009 1.6870 5.6475 1.1622 3.8578 5.7403 3.6511 3.1925 1.3573 7.7426 6.4230 1.2523 7.9587 4.5992 1.3980 3.6852 6.1967 1.9050 1.2761 1.4717 1.9883 4.2232 2.9493 1.8430 3.3675 4.0371 3.3960 1.2387 1.0600 2.0798 1.1191 7.5711 4.9994 1.2573 5.1437 6.4087 1.0380 1.0982 1.0976 1.0952 1.1034 1.0763 1.0460 1.1040 0.0033 0.0096 0.0216 0.0325 0.0082 0.0926 0.1655 0.1617 0.2295 0.3602 0.1557 0.1640 0.7943 0.1990 0.7126 1.1446 0.7999 0.8060 0.3501 2.2690 2.0874 0.4971 3.2279 2.1377 0.6653 1.8292 3.1199 1.0878 0.7906 0.9489 1.2994 3.0475 2.4377 1.5812 3.1123 4.0205 3.5925 1.4425 1.3257 2.6018 1.4211 10.6634 7.5076 1.9176 8.0417 10.8148 5.4515 6.0689 6.2470 6.7187 6.8567 7.7710 7.6820 8.8388 10.4423 3.9908 3.5027 0.7695 0.6029 3.2791 0.4856 4.2961 2.1778 8.0893 33.4105 53.7381 5.0016 222.0738 31.0345 2.2653 0.1156 20.6954 64.3523 6.3330 90.4628 50.7640 24.7880 4.7829 1.9678 6.9130 15.3419 5.4413 49.3911 7.2479 10.3013 111.3412 12.4387 48.6124 261.6148 79.7158 16.3069 4.9730 38.9338 738.8996 53.0132 165.5487 40.0925 35.0328 115.9818 399.1084 21.1940 13.4455 10.1283 2.5884 1.3038 21.5187 43.4379 34.4975 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.01 0.00 0.02 -0.02 0.03 -0.12 0.09 0.07 0.41 0.00 0.02 -0.08 -0.08 -0.10 -0.26 0.00 0.01 -0.05 0.01 -0.01 0.05 -0.01 0.00 -0.08 0.00 -0.01 -0.01 0.00 0.02 -0.08 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