Gaussian 09 GINC-KIMIK2073 CBGUSER 000223446 EM64L-G09RevD.01 3-Dec-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 130.087 0 1 AuxInfo=1/0/N:9,8,6,7,10,4,3,5,2,1/CRV:5.3,7.2,8.2,9.2/rA:21NN2N2NN2CCCCC3HHHHHHHHHHH/rB:s1;;;s2s3;;s1s6;s6;s8;s1s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8841.inp" -scrdir="/scratch/" chk=000223446.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223446 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 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 (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 2 3 3 4 4 4 6 6 6 6 7 7 8 8 8 9 9 9 2 7 10 5 5 10 10 20 21 7 8 11 12 13 14 9 15 16 17 18 19 1.3792 1.478 1.4226 1.3008 1.3534 1.3808 1.403 1.0217 1.016 1.5351 1.5338 1.1095 1.11 1.1135 1.1183 1.5262 1.1078 1.1087 1.0965 1.0969 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 1 5 10 10 20 2 7 7 7 8 8 11 1 1 1 6 6 13 6 6 6 9 9 15 8 8 8 17 17 18 1 1 3 1 1 1 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 7 10 10 5 10 20 21 21 3 8 11 12 11 12 12 6 13 14 13 14 14 9 15 16 15 16 16 17 18 19 18 19 19 3 4 4 123.4659 106.6379 129.7731 108.0486 106.6636 112.7129 114.3694 111.0934 112.3442 110.7637 110.5412 109.9335 110.2432 110.0692 105.1496 110.7664 108.6591 108.3926 111.2365 110.5869 107.0753 111.2772 110.2068 110.0252 109.6199 109.5507 106.0232 111.1791 111.7228 111.8392 107.2414 107.354 107.2504 106.3003 125.2014 128.228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 7 10 2 2 2 10 10 10 2 2 7 7 1 10 5 5 20 20 21 21 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 6 6 6 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 2 2 7 7 7 7 7 7 10 10 10 10 5 5 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 6 13 14 6 13 14 3 4 3 4 3 2 1 4 1 3 1 3 1 13 14 1 13 14 1 13 14 9 15 16 9 15 16 9 15 16 17 18 19 17 18 19 17 18 19 -176.5761 -0.2585 106.789 -130.7366 -14.7037 -68.6187 53.8558 169.8886 0.6216 -173.8114 176.6242 2.1913 -0.2216 0.6217 -0.7419 173.4666 -177.5942 9.2129 -49.4307 137.3764 178.5019 57.5411 -61.3061 56.0066 -64.9541 176.1986 -59.6361 179.4032 60.5559 -179.8773 -58.0536 58.5108 -57.2088 64.6149 -178.8206 58.3403 -179.836 -63.2716 179.9869 -60.2422 59.9941 57.8229 177.5938 -62.1699 -58.1253 61.6456 -178.1182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 126 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3223 LenP2D= 11428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.10D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00311 0.00318 0.00420 0.00567 0.01049 0.01475 0.01725 0.03544 0.03568 0.04044 0.04670 0.04825 0.04856 0.05293 0.05518 0.05553 0.06609 0.08171 0.08324 0.09677 0.12091 0.12188 0.12922 0.15635 0.15979 0.15997 0.16003 0.16084 0.21655 0.21850 0.22079 0.23021 0.25143 0.26245 0.29018 0.29287 0.30187 0.32079 0.32211 0.32607 0.32635 0.32741 0.32824 0.33099 0.34044 0.34090 0.34669 0.35037 0.37370 0.42813 0.44319 0.45895 0.47287 0.52258 0.56949 0.64626 RFO step: Lambda=-7.18673168D-08. 1 2 3 0.00097335 0.00000104 0.00000000 0.00000108 0.00000020 0.00000020 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 D40 D41 D42 D43 D44 D45 D46 D47 2.70557 2.77170 2.59553 2.53240 2.66301 2.58844 2.59277 1.92013 1.91719 2.92172 2.92041 2.09625 2.09112 2.09558 2.08431 2.91692 2.09697 2.09486 2.08786 2.08957 2.09028 2.11016 1.88707 2.28533 1.83771 1.84163 2.05187 2.14241 2.08855 1.94881 1.95116 1.92489 1.89600 1.91167 1.91855 1.85928 1.97549 1.90293 1.85436 1.93227 1.92121 1.87335 1.96243 1.91313 1.90645 1.91126 1.91135 1.85617 1.94204 1.93777 1.93966 1.88110 1.88147 1.87911 1.90952 2.19790 2.17569 -3.11445 -0.00668 1.79593 -2.32845 -0.31448 -1.30311 0.85570 2.86966 0.00672 3.13567 3.10989 -0.04434 0.00429 -0.00034 -0.00402 -3.13318 -3.11068 0.01642 0.05933 -3.09675 -3.12706 1.01351 -1.05491 1.02475 -1.11786 3.09690 -1.00692 3.13365 1.06523 -3.13922 -1.00899 1.01834 -1.00029 1.12994 -3.12591 1.03690 -3.11606 -1.08873 -3.13755 -1.04238 1.04871 1.01434 3.10952 -1.08258 -1.01472 1.08046 -3.11165 -0.00005 0.00000 -0.00004 -0.00008 0.00010 -0.00001 0.00004 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00008 0.00004 0.00004 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 0.00009 0.00012 0.00007 0.00010 0.00009 0.00007 -0.00002 -0.00005 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00001 -0.00003 -0.00004 -0.00005 -0.00019 0.00005 0.00013 0.00015 0.00008 -0.00010 0.00001 0.00001 -0.00017 -0.00001 0.00003 0.00004 -0.00002 0.00001 -0.00004 -0.00002 0.00006 -0.00005 0.00001 -0.00002 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00012 0.00016 -0.00004 0.00001 -0.00023 0.00032 0.00036 0.00039 0.00063 0.00067 0.00070 0.00029 -0.00014 0.00000 -0.00042 0.00010 0.00007 -0.00022 0.00019 -0.00127 -0.00175 0.00152 0.00104 0.00010 0.00003 0.00000 0.00012 0.00005 0.00002 0.00013 0.00006 0.00003 -0.00019 -0.00017 -0.00019 -0.00017 -0.00016 -0.00017 -0.00024 -0.00022 -0.00024 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00009 -0.00003 -0.00014 -0.00007 0.00013 -0.00008 -0.00007 0.00002 0.00005 -0.00005 -0.00001 0.00002 0.00000 -0.00003 -0.00005 -0.00003 0.00002 0.00001 0.00003 0.00005 0.00005 -0.00017 0.00008 0.00008 -0.00007 -0.00010 -0.00008 -0.00001 0.00003 0.00004 -0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00005 -0.00004 -0.00002 -0.00014 -0.00002 0.00011 0.00010 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00007 0.00001 0.00000 0.00002 0.00002 0.00003 0.00004 -0.00001 -0.00003 0.00029 0.00003 0.00038 0.00032 0.00036 0.00071 0.00065 0.00069 -0.00006 0.00003 -0.00037 -0.00028 0.00002 -0.00006 0.00007 -0.00002 -0.00043 -0.00032 0.00208 0.00218 0.00013 0.00019 0.00000 0.00019 0.00025 0.00006 0.00014 0.00020 0.00001 0.00010 0.00009 0.00010 0.00004 0.00003 0.00004 0.00010 0.00008 0.00010 -0.00008 -0.00010 -0.00006 -0.00006 -0.00007 -0.00004 -0.00009 -0.00010 -0.00007 -0.00037 0.00006 -0.00002 0.00000 0.00023 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00003 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00036 0.00014 0.00020 0.00008 -0.00002 -0.00018 0.00001 0.00004 -0.00012 -0.00004 0.00001 0.00005 -0.00005 0.00002 0.00000 -0.00005 0.00004 -0.00019 -0.00001 0.00008 0.00013 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00008 0.00015 -0.00007 0.00030 -0.00020 0.00070 0.00068 0.00075 0.00134 0.00132 0.00139 0.00022 -0.00011 -0.00037 -0.00070 0.00011 0.00002 -0.00015 0.00017 -0.00170 -0.00207 0.00360 0.00322 0.00023 0.00022 0.00001 0.00030 0.00029 0.00008 0.00027 0.00026 0.00005 -0.00008 -0.00008 -0.00008 -0.00013 -0.00013 -0.00013 -0.00014 -0.00014 -0.00014 -0.00009 -0.00010 -0.00007 -0.00008 -0.00009 -0.00006 -0.00009 -0.00010 -0.00007 2.70521 2.77176 2.59551 2.53240 2.66324 2.58845 2.59277 1.92013 1.91718 2.92169 2.92040 2.09628 2.09113 2.09554 2.08429 2.91690 2.09696 2.09487 2.08786 2.08957 2.09029 2.10980 1.88721 2.28554 1.83780 1.84162 2.05169 2.14242 2.08859 1.94869 1.95113 1.92490 1.89605 1.91163 1.91857 1.85928 1.97543 1.90297 1.85417 1.93226 1.92129 1.87348 1.96243 1.91312 1.90644 1.91127 1.91136 1.85618 1.94202 1.93778 1.93967 1.88109 1.88146 1.87913 1.90944 2.19805 2.17562 -3.11415 -0.00689 1.79662 -2.32777 -0.31373 -1.30177 0.85702 2.87106 0.00694 3.13557 3.10953 -0.04503 0.00440 -0.00032 -0.00417 -3.13300 -3.11238 0.01435 0.06293 -3.09353 -3.12683 1.01372 -1.05491 1.02506 -1.11757 3.09699 -1.00665 3.13391 1.06528 -3.13930 -1.00908 1.01826 -1.00042 1.12981 -3.12604 1.03676 -3.11620 -1.08887 -3.13764 -1.04248 1.04864 1.01427 3.10943 -1.08264 -1.01481 1.08035 -3.11172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000019 0.005149 0.000973 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.332052e-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 2 3 3 4 4 4 6 6 6 6 7 7 8 8 8 9 9 9 2 7 10 5 5 10 10 20 21 7 8 11 12 13 14 9 15 16 17 18 19 1.4317 1.4667 1.3735 1.3401 1.4092 1.3697 1.372 1.0161 1.0145 1.5461 1.5454 1.1093 1.1066 1.1089 1.103 1.5436 1.1097 1.1086 1.1048 1.1058 1.1061 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 1 5 10 10 20 2 7 7 7 8 8 11 1 1 1 6 6 13 6 6 6 9 9 15 8 8 8 17 17 18 1 1 3 1 1 1 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 7 10 10 5 10 20 21 21 3 8 11 12 11 12 12 6 13 14 13 14 14 9 15 16 15 16 16 17 18 19 18 19 19 3 4 4 120.9033 108.1213 130.94 105.2932 105.5179 117.5637 122.7512 119.6652 111.6585 111.7933 110.2881 108.6327 109.5309 109.9248 106.5286 113.1871 109.0298 106.2472 110.7108 110.077 107.3349 112.4391 109.6143 109.2314 109.5073 109.5126 106.3508 111.2705 111.0259 111.1342 107.779 107.8005 107.6652 109.4076 125.9304 124.6577 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 7 10 2 2 2 10 10 10 2 2 7 7 1 10 5 5 20 20 21 21 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 6 6 6 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 2 2 7 7 7 7 7 7 10 10 10 10 5 5 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 5 6 13 14 6 13 14 3 4 3 4 3 2 1 4 1 3 1 3 1 13 14 1 13 14 1 13 14 9 15 16 9 15 16 9 15 16 17 18 19 17 18 19 17 18 -178.4451 -0.3829 102.8992 -133.4104 -18.0185 -74.6626 49.0279 164.4197 0.3849 179.6609 178.1838 -2.5402 0.2458 -0.0194 -0.2304 -179.5178 -178.229 0.9409 3.3995 -177.4307 -179.1675 58.0696 -60.4421 58.7141 -64.0489 177.4394 -57.6922 179.5449 61.0332 -179.8641 -57.8111 58.3466 -57.3124 64.7406 -179.1017 59.4098 -178.5372 -62.3795 -179.7686 -59.7238 60.0864 58.1177 178.1625 -62.0273 -58.1393 61.9056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.087 AuxInfo=1/0/N:9,8,6,7,10,4,3,5,2,1/CRV:5.3,7.2,8.2,9.2/rA:21NN2N2NN2CCCCC3HHHHHHHHHHH/rB:s1;;;s2s3;;s1s6;s6;s8;s1s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.379161 0.000000 2.243385 2.205031 0.000000 2.508596 3.601323 2.504467 0.000000 2.169278 1.300785 1.353364 3.562133 0.000000 2.479903 3.475919 4.381789 3.460677 4.411497 0.000000 1.478006 2.516885 3.694058 3.177182 3.583255 1.535094 0.000000 3.834675 4.801234 5.864176 4.694537 5.852176 1.533838 2.525598 0.000000 5.005529 5.932750 6.809778 5.506847 6.877075 2.526019 3.884865 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-0.00541 -0.00544 0.00005 -0.00009 0.00012 -0.00016 -0.00008 -0.00007 0.00002 0.00007 0.00000 -0.00003 0.00447 0.09205 -0.05237 0.07504 0.02240 0.02427 0.04544 0.00933 0.12561 -0.00914 -0.15823 0.12740 -0.12457 -0.06266 -0.02614 0.01895 0.00583 0.00709 -0.00304 -0.00605 -0.00248 -0.00880 -0.00376 -0.00674 0.00139 -0.03626 -0.04988 -0.01847 -0.06203 0.06306 -0.08381 -0.01399 -0.01091 -0.06314 -0.04579 0.09323 0.03040 -0.01334 0.04065 -0.01625 -0.01900 -0.00404 0.00369 0.04979 -0.04832 0.01653 -0.02694 -0.01186 -0.01340 0.03846 -0.00784 -0.00229 0.04104 0.06216 0.05273 -0.05120 0.01453 0.00032 0.01829 -0.08414 0.02857 -0.02746 0.05554 -0.03970 -0.09510 -0.11896 -0.13773 -0.07982 -0.03274 -0.06866 -0.07993 -0.15511 0.00728 0.10502 -0.06163 -0.03519 -0.04886 0.02222 0.09443 0.05655 0.16436 0.20329 0.10714 0.83304 -0.55124 -0.46773 0.32913 -0.03004 0.03277 -0.43322 0.04700 -0.00316 -0.00555 0.07100 0.02970 0.23022 0.14781 -0.12258 -0.25413 0.37838 0.43670 -0.24170 0.00337 -0.00357 -0.00180 0.00291 0.00154 0.00533 -0.00746 -0.01222 0.00844 -0.00198 0.00032 0.00048 0.00065 0.00059 0.00051 0.00115 -0.00029 0.00027 0.00013 0.00014 -0.00823 0.00104 0.00590 0.01455 0.00540 0.00875 0.02346 0.00123 0.06776 0.00087 -0.10869 0.08614 -0.08431 -0.02986 -0.01422 0.01614 -0.00393 0.00163 -0.01354 -0.01165 -0.02735 -0.02194 0.01255 -0.01826 -0.00119 -0.05964 -0.05567 -0.00330 -0.18748 0.11536 -1.12202 -0.29890 -0.33981 -0.99285 -0.39883 0.67974 0.10824 -0.16804 0.43878 -0.30782 0.02314 0.02674 0.20074 0.14079 0.07572 -0.31371 -0.15469 -0.36107 -0.13784 0.49322 -0.29754 -0.08812 0.84277 0.32671 0.34497 -0.47676 -0.01735 0.06836 0.44880 -0.07105 -0.16023 0.09321 0.12302 -0.34470 -0.22049 -0.37519 -0.55841 -0.34562 -0.17996 -0.18890 -0.60586 -0.78597 -0.39807 -0.16358 -0.31267 -0.59058 -0.47966 -0.74915 -0.04373 0.12522 -0.30708 -0.56174 -0.99446 -1.25506 0.51449 1.00223 -0.64932 0.49051 -0.36340 0.48856 -0.07599 0.16664 -0.11073 -0.33706 0.22257 -0.11455 -0.21666 0.15673 0.16151 -0.58710 -0.54544 0.33463 -0.04827 0.01013 0.01555 0.01125 0.00925 -0.04160 0.00141 -0.01561 -0.01887 -0.00456 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 1.15934 0.83089 0.84580 0.68664 0.99556 0.93683 1.10803 0.15757 0.09355 0.37069 1.16023 0.82977 0.93511 0.81558 0.85484 1.00445 0.93371 0.06422 0.19674 0.25266 1.16001 0.83001 0.91203 0.77972 1.02374 0.87666 0.95472 0.25886 0.03858 0.31068 1.15923 0.83117 0.83678 0.75824 1.09628 0.93049 1.08378 0.34912 0.17058 0.34423 1.16018 0.82982 0.93563 0.80092 0.99943 0.94360 0.86763 0.18371 0.13640 0.23082 1.17428 0.81426 0.72565 0.61012 0.85891 0.93561 0.87418 0.03369 0.21331 0.10786 1.17434 0.81424 0.73513 0.64932 0.75006 0.97059 0.90713 0.03375 0.23099 0.11926 1.17427 0.81431 0.72436 0.60179 0.85732 0.92006 0.88708 0.05112 0.18405 0.12430 1.17422 0.81436 0.72597 0.67764 0.90322 0.92576 0.89197 0.18585 0.23016 0.16935 1.17440 0.81450 0.78654 0.19506 0.85151 0.84320 0.84158 0.11531 -0.00485 0.19683 0.51058 0.26228 0.50992 0.26453 0.51043 0.28226 0.50278 0.24443 0.51449 0.29311 0.51346 0.28360 0.51451 0.26198 0.51371 0.26574 0.51420 0.26975 0.49090 0.17516 0.50006 0.19292 -5.5242 -4.6198 1.8639 7.4386 -73.9660 -56.3331 -60.2255 -9.3391 0.9449 -2.0925 -10.4578 7.1751 3.2827 -9.3391 0.9449 -2.0925 -27.5726 -30.5074 -0.5696 12.3307 -12.3824 7.4378 8.4500 2.4415 -1.4896 1.0296 -2197.3214 -334.9316 -198.4403 -45.0426 8.2187 -70.8504 -36.0263 -15.1429 -37.1427 -410.3401 -379.8601 -93.8336 -7.2557 -16.7609 -7.2270 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:9,8,6,7,10,4,3,5,2,1/CRV:5.3,7.2,8.2,9.2/rA:21NN2N2NN2CCCCC3HHHHHHHHHHH/rB:s1;;;s2s3;;s1s6;s6;s8;s1s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.431728 0.000000 2.238963 2.275008 0.000000 2.445526 3.604739 2.428192 0.000000 2.204041 1.340088 1.409207 3.545124 0.000000 2.515444 3.494151 4.455171 3.620021 4.477384 0.000000 1.466720 2.521534 3.679747 3.140089 3.598744 1.546106 0.000000 3.875765 4.806719 5.940803 4.874268 5.912001 1.545415 2.559864 0.000000 5.082093 5.967403 6.949567 5.800591 6.981464 2.567482 3.940721 1.543567 0.000000 1.373494 2.271473 1.369742 1.372033 2.212439 3.342121 2.584157 4.765175 5.818467 0.000000 2.781120 3.943181 4.318697 3.058587 4.664235 1.109290 2.193250 2.182905 2.791893 3.140910 0.000000 2.746338 3.323836 4.486331 4.162053 4.289434 1.106574 2.169839 2.185952 2.813496 3.630701 1.775802 0.000000 2.107526 3.309131 4.090459 3.039142 4.243869 2.198377 1.108932 2.805513 4.246511 2.862299 2.570970 3.098898 0.000000 2.067134 2.541579 4.256644 4.142280 3.820667 2.185815 1.102969 2.812133 4.247539 3.386990 3.105245 2.512192 1.781894 0.000000 4.161761 5.266344 6.206758 4.808503 6.329831 2.184263 2.786477 1.109666 2.181259 4.922597 2.547827 3.100999 2.573242 3.140435 0.000000 4.149417 4.831614 6.330457 5.579740 6.067327 2.178483 2.784325 1.108554 2.180498 5.255145 3.095427 2.530137 3.122452 2.581349 1.775628 0.000000 6.011707 6.890044 7.965196 6.738395 7.967180 3.530464 4.754466 2.200146 1.104850 6.798494 3.810371 3.825897 4.928149 4.934322 2.524949 2.524618 0.000000 5.248512 5.920515 7.019524 6.194230 6.914582 2.832116 4.267213 2.197739 1.105752 6.035860 3.147917 2.626986 4.812881 4.466742 3.107636 2.545599 1.785905 0.000000 5.258825 6.282713 6.907479 5.505595 7.147434 2.836783 4.269619 2.199394 1.106131 5.747114 2.607385 3.182886 4.475583 4.814708 2.548691 3.108017 1.786456 1.785644 0.000000 3.326220 4.309313 2.630919 1.016087 3.959453 4.576912 4.147823 5.832841 6.665708 2.050636 3.917461 5.055600 4.024270 5.129936 5.744953 6.576381 7.611312 7.043096 6.269007 0.000000 2.739730 4.094227 3.347732 1.014532 4.307397 3.222486 2.929814 4.255391 5.150153 2.101867 2.569075 3.974070 2.610185 3.999381 4.037630 5.052942 6.016423 5.686335 4.801475 1.755594 0.000000 2.8328140 0.6409165 0.5654037 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3214 LenP2D= 11393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.10D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -470.007612803381 -470.019839497438 -0.012226694057 -470.160581361394 -0.140741863956 -470.133906922402 0.026674438992 -470.208020757901 -0.074113835500 -470.211463128846 -0.003442370945 -470.211584246002 -0.000121117155 -470.211630048706 -0.000045802704 -470.211633066874 -0.000003018168 -470.211698588844 -0.000065521970 -470.211698703282 -0.000000114437 -470.211698713788 -0.000000010506 -470.211698752040 -0.000000038252 -470.211698757239 -0.000000005199 -470.211698757431 -0.000000000192 -470.211698757447 -0.000000000016 -470.211698757452 -0.000000000005 -470.211698757 17 4.683122264795e+02 -2.150107672037e+03 6.839993225914e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29200978. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17336859e+00 -1.81756805e+00 7.33304605e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.004757513 -0.040594475 -0.010883720 -0.027679564 0.038766934 0.024662992 -0.009253588 -0.048669364 -0.009773591 0.014009285 0.010419807 0.008443720 0.032305342 0.024856890 -0.008597470 -0.000178438 -0.000386873 -0.003094784 0.006626028 0.004840260 0.001645066 -0.000646808 0.001037714 0.002309579 -0.006597273 -0.000140157 -0.001125925 -0.009292767 0.019068777 0.004347312 -0.000155175 -0.000337019 0.002670312 0.000408422 0.000470787 0.003422538 -0.000248081 0.002219149 -0.002490623 0.005048125 -0.007071267 -0.005543204 0.000659788 -0.001186889 0.000477414 0.000744982 0.000422494 -0.000067031 -0.005775420 -0.000240800 0.001730063 0.001225449 0.004862377 -0.003190566 0.001901284 -0.005469611 -0.002584999 0.001773800 0.000712792 -0.006151172 -0.009632903 -0.003581528 0.003794089 0.048669364 0.012811854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -470.223359015980 -470.223371813311 -0.000012797331 -470.223371532476 0.000000280835 -470.223371939796 -0.000000407320 -470.223371993340 -0.000000053545 -470.223372006025 -0.000000012685 -470.223372006523 -0.000000000497 -470.223372006578 -0.000000000056 -470.223372006593 -0.000000000014 -470.223372007 9 4.681055907715e+02 -2.142851498860e+03 6.805349102062e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29200140. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 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 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 -14.084179 -14.054771 -14.045036 -14.044934 -14.011920 -10.016513 -9.965109 -9.919496 -9.914621 -9.898001 -1.028734 -0.886187 -0.859935 -0.783242 -0.743158 -0.687127 -0.615376 -0.602056 -0.569159 -0.544623 -0.502964 -0.492409 -0.453071 -0.446461 -0.434128 -0.394783 -0.391780 -0.363355 -0.336304 -0.328522 -0.318025 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 1.15930 0.83090 0.84343 0.67921 0.99854 0.93638 1.11839 0.15740 0.09205 0.37298 1.16043 0.82962 0.94596 0.85175 0.84707 0.95057 0.92740 0.07618 0.19377 0.27316 1.16007 0.82996 0.91392 0.79685 1.02556 0.84964 0.95548 0.26299 0.05420 0.31963 1.15897 0.83152 0.81369 0.71255 1.02038 0.95139 1.20300 0.23406 0.19111 0.50088 1.16036 0.82970 0.94354 0.84027 0.97136 0.92147 0.85088 0.17557 0.14898 0.25168 1.17430 0.81426 0.72699 0.60687 0.85595 0.92706 0.87458 0.04092 0.21249 0.11432 1.17430 0.81425 0.73401 0.64359 0.75944 0.97786 0.90462 0.03082 0.23325 0.12002 1.17430 0.81432 0.72402 0.60901 0.84825 0.92102 0.88383 0.04793 0.18383 0.12700 1.17425 0.81438 0.72470 0.68780 0.89478 0.92012 0.88746 0.18166 0.22750 0.17337 1.17433 0.81455 0.78921 0.12347 0.87423 0.85252 0.84406 0.10731 -0.01361 0.17099 0.51363 0.29552 0.51086 0.25860 0.51151 0.27537 0.50908 0.23545 0.51371 0.29480 0.51308 0.28145 0.51076 0.26659 0.51014 0.27101 0.51062 0.27999 0.48493 0.16504 0.49118 0.17602 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N N N N C C C C C H H H H H H H H H H H -0.188580 -0.055917 -0.168298 -0.617558 -0.093820 -0.347741 -0.392172 -0.333512 -0.686023 0.262944 0.190847 0.230539 0.213115 0.255470 0.191487 0.205478 0.222655 0.218852 0.209393 0.350038 0.332804 0.00000 -2.48462277e+00 -1.88943328e+00 4.12497671e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3153 -4.8025 1.0485 8.0029 -74.4438 -56.5375 -60.9471 -7.8434 0.8068 0.3408 -10.4676 7.4386 3.0290 -7.8434 0.8068 0.3408 -34.8421 -31.6813 -3.0038 7.5692 -12.3859 6.9026 6.4577 3.6360 -7.3596 2.3922 -2267.8345 -347.5110 -184.6773 -47.3386 1.0076 -59.8911 -11.4603 -19.1113 -25.7032 -421.5380 -391.9118 -97.3898 -2.1321 -19.0818 -2.6334 0 -470.223372 7.718E-9 3.436E-5 -7.7824402,5.5304304,2.2520098,-5.8313935,0.5998288,0.2533499 C01 [X(C5H11N5)] -2.4846228 -1.8894333 0.4124977 @ 0.000103416 -0.000022571 -0.000018974 0.000006550 -0.000042651 -0.000023581 0.000013360 -0.000097814 -0.000005823 0.000022936 -0.000027062 0.000071771 -0.000088123 0.000134293 0.000024408 0.000005371 -0.000005924 -0.000006397 -0.000041209 0.000050046 0.000009188 -0.000002530 -0.000002347 -0.000007087 0.000006708 -0.000015556 0.000003136 -0.000033377 0.000079483 -0.000005793 0.000005757 -0.000016274 0.000011635 -0.000003617 -0.000008780 -0.000012022 0.000001309 0.000024155 -0.000006818 0.000014767 0.000014925 -0.000023677 0.000002331 0.000002054 0.000005441 -0.000004054 0.000005376 -0.000012241 -0.000005647 -0.000016925 0.000000976 -0.000002954 -0.000017852 -0.000015948 0.000003906 -0.000030838 0.000003253 0.000017600 -0.000000144 -0.000008162 -0.000022502 -0.000005593 0.000016715 130.087 AuxInfo=1/0/N:9,8,6,7,10,4,3,5,2,1/CRV:5.3,7.2,8.2,9.2/rA:21NN2N2NN2CCCCC3HHHHHHHHHHH/rB:s1;;;s2s3;;s1s6;s6;s8;s1s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000223446 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H11N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.087 0 1 AuxInfo=1/0/N:9,8,6,7,10,4,3,5,2,1/CRV:5.3,7.2,8.2,9.2/rA:21NN2N2NN2CCCCC3HHHHHHHHHHH/rB:s1;;;s2s3;;s1s6;s6;s8;s1s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9471.inp" -scrdir="/scratch/" chk=000223446-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 000223446 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 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 (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| 0.000119 0.000054 0.070355 0.027844 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.009062e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 523.9876296433 122 284 122 38 38 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 21 21 21 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 0 130.087 AuxInfo=1/0/N:9,8,6,7,10,4,3,5,2,1/CRV:5.3,7.2,8.2,9.2/rA:21NN2N2NN2CCCCC3HHHHHHHHHHH/rB:s1;;;s2s3;;s1s6;s6;s8;s1s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.431727 0.000000 2.238964 2.275008 0.000000 2.445526 3.604739 2.428193 0.000000 2.204041 1.340088 1.409207 3.545124 0.000000 2.515444 3.494151 4.455171 3.620021 4.477385 0.000000 1.466720 2.521534 3.679747 3.140089 3.598745 1.546106 0.000000 3.875765 4.806719 5.940803 4.874268 5.912002 1.545416 2.559864 0.000000 5.082093 5.967402 6.949566 5.800591 6.981464 2.567482 3.940721 1.543567 0.000000 1.373493 2.271473 1.369742 1.372034 2.212439 3.342121 2.584157 4.765174 5.818466 0.000000 2.781121 3.943181 4.318697 3.058587 4.664236 1.109290 2.193250 2.182905 2.791893 3.140910 0.000000 2.746337 3.323836 4.486331 4.162053 4.289434 1.106574 2.169839 2.185952 2.813496 3.630701 1.775802 0.000000 2.107527 3.309131 4.090459 3.039143 4.243870 2.198378 1.108933 2.805513 4.246510 2.862300 2.570971 3.098898 0.000000 2.067134 2.541579 4.256644 4.142280 3.820668 2.185815 1.102969 2.812133 4.247539 3.386989 3.105245 2.512192 1.781894 0.000000 4.161761 5.266343 6.206757 4.808503 6.329831 2.184263 2.786477 1.109666 2.181259 4.922597 2.547827 3.100998 2.573242 3.140434 0.000000 4.149416 4.831614 6.330457 5.579740 6.067327 2.178483 2.784324 1.108554 2.180498 5.255145 3.095427 2.530137 3.122452 2.581348 1.775628 0.000000 6.011707 6.890044 7.965196 6.738394 7.967180 3.530464 4.754466 2.200146 1.104850 6.798494 3.810371 3.825897 4.928149 4.934322 2.524949 2.524618 0.000000 5.248511 5.920514 7.019524 6.194230 6.914581 2.832116 4.267213 2.197739 1.105751 6.035860 3.147916 2.626986 4.812881 4.466742 3.107636 2.545599 1.785905 0.000000 5.258825 6.282713 6.907479 5.505594 7.147434 2.836782 4.269619 2.199394 1.106131 5.747113 2.607384 3.182886 4.475583 4.814708 2.548691 3.108017 1.786455 1.785644 0.000000 3.326220 4.309312 2.630919 1.016086 3.959452 4.576912 4.147822 5.832840 6.665707 2.050636 3.917461 5.055600 4.024270 5.129936 5.744952 6.576380 7.611311 7.043096 6.269007 0.000000 2.739731 4.094226 3.347732 1.014532 4.307397 3.222486 2.929814 4.255391 5.150153 2.101867 2.569075 3.974070 2.610185 3.999381 4.037630 5.052941 6.016423 5.686334 4.801474 1.755594 0.000000 C5H11N5 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 0 130.087 AuxInfo=1/0/N:9,8,6,7,10,4,3,5,2,1/CRV:5.3,7.2,8.2,9.2/rA:21NN2N2NN2CCCCC3HHHHHHHHHHH/rB:s1;;;s2s3;;s1s6;s6;s8;s1s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 2.8328139 0.6409165 0.5654037 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= 3403 NPrTT= 17263 LenC2= 3214 LenP2D= 11393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.10D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -470.027676924872 -470.034588215946 -0.006911291074 -470.155058204777 -0.120469988831 -469.729441012905 0.425617191872 -470.178253806533 -0.448812793627 -470.222902784551 -0.044648978019 -470.223260843490 -0.000358058939 -470.223327304646 -0.000066461156 -470.223337527267 -0.000010222621 -470.223357427448 -0.000019900180 -470.223356696506 0.000000730942 -470.223357580049 -0.000000883543 -470.223357569628 0.000000010421 -470.223357585374 -0.000000015747 -470.223357585893 -0.000000000519 -470.223357585927 -0.000000000034 -470.223357585924 0.000000000003 -470.223357586 17 4.681056707605e+02 -2.142851714046e+03 6.805350560559e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29200344. IVT= 64912 IEndB= 64912 NGot= 402653184 MDV= 374437017 LenX= 374437017 LenY= 374421692 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29195527. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.84D-15 1.52D-09 XBig12= 1.46D+02 6.63D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.84D-15 1.52D-09 XBig12= 1.19D+02 2.73D+00. 63 vectors produced by pass 2 Test12= 4.84D-15 1.52D-09 XBig12= 4.81D-01 1.06D-01. 63 vectors produced by pass 3 Test12= 4.84D-15 1.52D-09 XBig12= 2.71D-04 1.70D-03. 35 vectors produced by pass 4 Test12= 4.84D-15 1.52D-09 XBig12= 2.55D-08 2.59D-05. 6 vectors produced by pass 5 Test12= 4.84D-15 1.52D-09 XBig12= 2.42D-12 1.38D-07. 1 vectors produced by pass 6 Test12= 4.84D-15 1.52D-09 XBig12= 2.80D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 294 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.476 1.756 90.659 8.552 0.450 61.869 167.504 -0.194 183.545 29.299 0.545 102.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT512.400S Sun Dec 3 12:59:46 2017 -14.08418 -14.05477 -14.04503 -14.04493 -14.01191 -10.01650 -9.96511 -9.91950 -9.91462 -9.89800 -1.02873 -0.88618 -0.85993 -0.78324 -0.74316 -0.68713 -0.61538 -0.60205 -0.56916 -0.54462 -0.50296 -0.49240 -0.45307 -0.44646 -0.43412 -0.39478 -0.39178 -0.36336 -0.33631 -0.32852 -0.31802 -0.31369 -0.30288 -0.30245 -0.25858 -0.23750 -0.22305 -0.21061 -0.04763 0.00141 0.01654 0.05777 0.06826 0.08400 0.09043 0.09814 0.11041 0.13059 0.13364 0.14512 0.14823 0.16047 0.16657 0.17193 0.18026 0.19037 0.21162 0.22202 0.22711 0.24645 0.25281 0.25594 0.27260 0.29132 0.29314 0.30834 0.32403 0.32674 0.33267 0.38380 0.40399 0.40676 0.41791 0.42797 0.43702 0.44865 0.46020 0.47452 0.48237 0.50023 0.52699 0.53824 0.59277 0.61632 0.62829 0.65287 0.70995 0.71649 0.73451 0.78469 0.82427 0.84988 0.87242 0.89653 0.91353 0.95586 0.97316 0.99473 1.00333 1.04131 1.07006 1.08582 1.10309 1.11540 1.15488 1.17447 1.25411 1.32919 1.35151 1.36971 1.42375 1.46987 22.35876 22.47063 22.56048 22.61922 22.64181 31.29814 31.43237 31.44992 31.48823 31.51411 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 N N N N N C C C C C H H H H H H H H H H H -0.188605 -0.055935 -0.168319 -0.617559 -0.093834 -0.347715 -0.392200 -0.333490 -0.685957 0.263030 0.190829 0.230534 0.213135 0.255469 0.191468 0.205469 0.222640 0.218824 0.209377 0.350038 0.332802 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N N N N C C C C C -0.188605 -0.055935 -0.168319 0.065281 -0.093834 0.073648 0.076404 0.063447 -0.035117 0.263030 0.00000 2.47109206e+00 1.77319059e+00 8.14329016e-01 1.04475532e+02 1.75601440e+00 9.06593463e+01 8.55218718e+00 4.50453461e-01 6.18686240e+01 -17.9151 -0.0005 -0.0004 0.0004 6.0334 9.4616 35.2372 66.1777 74.9342 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 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 34.1861 66.1193 74.9190 107.8623 191.3732 218.6466 228.0890 250.3173 283.3685 326.8397 412.6082 423.1582 460.0946 642.8841 693.0218 712.1255 733.0654 746.5855 777.4860 870.3795 902.1506 931.3778 961.1635 991.8115 1018.9479 1040.5338 1072.2792 1114.0643 1130.4303 1182.5549 1227.3472 1246.5620 1270.3835 1289.3888 1308.0271 1341.7126 1359.3941 1392.4600 1412.2813 1461.8356 1471.0366 1477.2168 1479.2826 1490.2011 1583.6437 1635.0322 2966.3474 2976.9979 2978.9218 2982.8153 3012.8834 3045.3896 3074.0815 3079.9953 3083.0958 3575.3275 3718.1210 3.2690 2.0213 3.4299 2.2559 1.7772 1.5978 1.3957 2.8498 3.0048 4.0306 2.8298 2.7031 1.3316 10.5342 6.2033 7.4897 1.1109 5.5000 1.2761 2.8554 1.7255 1.9397 3.8606 2.1001 3.6267 4.6910 2.4965 2.3583 4.3896 2.3988 2.6237 1.7759 1.2999 1.0800 1.2144 1.3944 1.5283 1.2146 4.4898 1.1088 1.0659 1.0456 1.0624 1.0917 1.9328 2.0340 1.0599 1.0553 1.0439 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