Gaussian 09 GINC-KIMIK2070 CBGUSER 000220424 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 138.1024 0 1 AuxInfo=1/0/N:4,3,7,8,9,10,6,5,11,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:24ONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s5;s7;s8;s2s9s10;s3;s3;s4;s4;s6;s6;s7;s8;s9;s10;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19637.inp" -scrdir="/scratch/" chk=000220424.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 000220424 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 6 22 11 23 24 4 5 12 13 6 14 15 7 8 16 17 9 18 10 19 11 20 11 21 1.4357 0.9758 1.4189 1.0098 1.0099 1.5345 1.5041 1.109 1.1096 1.53 1.1093 1.1068 1.4038 1.4031 1.1068 1.104 1.3929 1.09 1.3934 1.0896 1.4113 1.0863 1.4108 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 6 11 11 23 4 4 4 5 5 12 3 3 3 6 6 14 3 3 7 1 1 1 4 4 16 5 5 9 5 5 10 7 7 11 8 8 11 2 2 9 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 22 23 24 24 5 12 13 12 13 13 6 14 15 14 15 15 7 8 8 4 16 17 16 17 17 9 18 18 10 19 19 11 20 20 11 21 21 9 10 10 110.6945 115.9669 115.9588 111.7237 110.8207 110.1093 110.0175 110.3743 110.1775 105.2002 111.3416 110.1382 109.9721 109.4733 110.4739 105.2687 120.3262 120.4699 119.2027 110.6554 102.4075 108.8942 112.459 112.4069 109.5214 120.8435 119.7542 119.4022 120.8457 119.8221 119.3322 119.6034 120.0247 120.3657 119.6011 120.0196 120.3726 119.9765 119.9977 119.9014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 22 22 22 23 23 24 24 5 5 5 12 12 12 13 13 13 4 4 12 12 13 13 3 3 3 14 14 14 15 15 15 3 3 8 8 3 3 7 7 5 5 18 18 5 5 19 19 7 7 20 20 8 8 21 21 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 16 17 9 10 9 10 6 14 15 6 14 15 6 14 15 7 8 7 8 7 8 1 16 17 1 16 17 1 16 17 9 18 9 18 10 19 10 19 11 20 11 20 11 21 11 21 2 10 2 10 2 9 2 9 -58.8471 -178.911 65.1806 158.9882 -25.0703 24.9617 -159.0967 -179.2237 59.1421 -56.434 -56.8195 -178.4537 65.9701 58.6833 -62.951 -178.5271 -86.7056 92.9009 151.0447 -29.3489 35.294 -145.0996 -174.1754 -60.3279 63.8353 -52.1553 61.6922 -174.1446 63.3235 177.171 -58.6658 179.6568 -0.2498 0.0454 -179.8612 -179.6575 0.3181 -0.0466 179.9289 0.2491 179.3392 -179.844 -0.7538 -0.2468 -179.3032 179.7776 0.7211 175.4032 -0.5422 -3.6838 -179.6292 -175.4036 0.541 3.6495 179.5941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 3982 LenP2D= 13870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.15D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00302 0.00343 0.00476 0.00713 0.01225 0.01442 0.01501 0.01837 0.01978 0.02042 0.02057 0.02086 0.02095 0.02123 0.02126 0.03542 0.04080 0.04848 0.05079 0.05603 0.05989 0.08281 0.09342 0.12144 0.12231 0.12869 0.14014 0.15954 0.15989 0.16000 0.16000 0.16000 0.16080 0.17923 0.21583 0.22000 0.22020 0.22538 0.22956 0.24244 0.24977 0.25000 0.28884 0.29788 0.32143 0.32647 0.32697 0.32748 0.32967 0.33110 0.33416 0.34831 0.34902 0.35247 0.35388 0.38845 0.41253 0.41363 0.44175 0.44379 0.44677 0.45653 0.45994 0.46995 0.49044 0.53443 RFO step: Lambda=-1.22918440D-07. 1 2 0.00102519 0.00000079 0.00000071 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.78492 1.87214 2.64311 1.91861 1.91863 2.93933 2.87541 2.09496 2.09473 2.90725 2.09102 2.09802 2.68125 2.68039 2.08580 2.10292 2.66218 2.07456 2.66343 2.07471 2.69311 2.07382 2.69224 2.07383 1.89377 2.10919 2.10898 2.06501 1.96764 1.89846 1.89223 1.91957 1.92313 1.85936 1.96027 1.91545 1.90086 1.90599 1.91657 1.86213 2.11636 2.11821 2.04800 1.96923 1.81756 1.93170 1.93199 1.92238 1.88706 2.12530 2.08216 2.07572 2.12566 2.08191 2.07560 2.10214 2.09387 2.08716 2.10162 2.09399 2.08755 2.10938 2.11016 2.06364 -0.98903 -3.08509 1.17405 -3.13695 -0.00099 0.00400 3.13996 -3.13372 1.02579 -1.00682 -0.99981 -3.12349 1.12709 1.01544 -1.10823 -3.14084 -1.48857 1.61418 2.67263 -0.50780 0.62797 -2.55246 -3.11602 -1.08703 0.99896 -0.98695 1.04204 3.12803 1.04924 3.07822 -1.11897 3.10070 -0.04510 -0.00356 3.13383 -3.09988 0.04655 0.00433 -3.13243 -0.00048 3.13607 -3.13788 -0.00134 -0.00108 -3.13620 3.13569 0.00057 3.13989 0.00378 0.00333 -3.13278 -3.13913 -0.00302 -0.00399 3.13212 -0.00016 0.00010 -0.00007 -0.00003 -0.00003 -0.00005 0.00003 0.00000 -0.00001 0.00008 0.00000 0.00001 0.00002 0.00001 0.00003 0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00014 0.00015 -0.00003 0.00006 0.00006 -0.00009 0.00001 0.00001 0.00000 0.00002 0.00004 0.00005 0.00005 0.00003 0.00002 0.00012 0.00001 0.00003 0.00001 0.00003 -0.00007 0.00005 -0.00007 0.00005 -0.00016 -0.00006 -0.00007 0.00013 0.00001 0.00007 0.00002 -0.00017 -0.00011 0.00020 -0.00003 0.00008 -0.00001 -0.00013 -0.00006 0.00015 -0.00003 -0.00001 0.00004 -0.00012 0.00042 0.00012 -0.00015 -0.00012 -0.00013 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00006 0.00001 0.00005 -0.00005 0.00001 0.00004 -0.00006 -0.00007 0.00013 -0.00002 -0.00004 -0.00017 -0.00019 -0.00026 0.00017 0.00009 0.00055 0.00068 0.00046 0.00039 0.00051 0.00029 0.00068 0.00080 0.00058 0.00013 0.00004 0.00016 0.00007 0.00009 0.00000 0.00018 0.00054 0.00020 0.00018 0.00053 0.00020 0.00025 0.00061 0.00027 -0.00016 -0.00022 -0.00008 -0.00014 0.00017 0.00024 0.00009 0.00015 -0.00003 0.00002 0.00003 0.00008 0.00001 0.00000 -0.00005 -0.00006 0.00006 0.00013 0.00002 0.00008 -0.00005 -0.00012 -0.00005 -0.00011 -0.00034 0.00004 -0.00005 -0.00012 -0.00012 -0.00011 0.00014 -0.00001 -0.00002 0.00034 -0.00005 -0.00001 0.00001 0.00000 0.00006 0.00002 0.00002 0.00000 0.00003 0.00000 0.00006 -0.00002 0.00005 -0.00002 0.00005 -0.00003 -0.00004 0.00007 -0.00001 -0.00003 0.00003 -0.00001 -0.00004 0.00007 0.00005 0.00004 0.00006 -0.00024 0.00009 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00013 -0.00001 -0.00012 0.00000 -0.00003 0.00003 0.00001 -0.00004 0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00003 -0.00004 -0.00017 -0.00033 -0.00017 -0.00052 0.00041 -0.00065 0.00028 0.00052 0.00077 0.00071 0.00048 0.00073 0.00066 0.00056 0.00081 0.00074 0.00053 0.00024 0.00059 0.00029 0.00053 0.00024 0.00075 0.00083 0.00075 0.00067 0.00075 0.00067 0.00059 0.00066 0.00059 -0.00008 -0.00015 0.00020 0.00013 0.00003 0.00016 -0.00026 -0.00012 0.00006 0.00001 0.00013 0.00009 0.00005 0.00006 -0.00009 -0.00008 0.00064 -0.00027 0.00068 -0.00022 -0.00069 0.00021 -0.00070 0.00021 -0.00047 0.00019 -0.00008 -0.00006 -0.00006 -0.00021 0.00016 0.00000 -0.00002 0.00036 -0.00001 0.00004 0.00006 0.00003 0.00008 0.00013 0.00004 0.00003 0.00004 0.00003 -0.00001 0.00002 -0.00002 0.00003 -0.00011 -0.00010 -0.00010 0.00020 0.00000 0.00004 0.00005 -0.00018 -0.00016 0.00027 0.00002 0.00013 0.00005 -0.00037 0.00003 0.00016 -0.00003 -0.00001 0.00004 -0.00008 0.00040 0.00010 -0.00002 -0.00012 -0.00026 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00005 -0.00004 0.00009 -0.00019 -0.00038 -0.00034 -0.00071 0.00015 -0.00048 0.00038 0.00108 0.00145 0.00116 0.00087 0.00124 0.00095 0.00124 0.00161 0.00132 0.00067 0.00028 0.00075 0.00037 0.00062 0.00024 0.00094 0.00137 0.00096 0.00085 0.00128 0.00087 0.00084 0.00127 0.00086 -0.00024 -0.00038 0.00013 -0.00001 0.00020 0.00040 -0.00017 0.00003 0.00003 0.00003 0.00016 0.00016 0.00006 0.00006 -0.00014 -0.00014 0.00070 -0.00013 0.00070 -0.00014 -0.00075 0.00009 -0.00074 0.00009 2.78445 1.87234 2.64303 1.91855 1.91857 2.93912 2.87557 2.09496 2.09470 2.90760 2.09101 2.09807 2.68131 2.68043 2.08588 2.10305 2.66221 2.07459 2.66347 2.07475 2.69310 2.07385 2.69223 2.07386 1.89366 2.10910 2.10888 2.06521 1.96765 1.89850 1.89228 1.91939 1.92298 1.85963 1.96029 1.91558 1.90091 1.90562 1.91660 1.86228 2.11633 2.11819 2.04803 1.96915 1.81795 1.93180 1.93198 1.92225 1.88680 2.12527 2.08214 2.07576 2.12564 2.08188 2.07565 2.10210 2.09386 2.08721 2.10158 2.09398 2.08760 2.10933 2.11012 2.06373 -0.98922 -3.08547 1.17371 -3.13766 -0.00084 0.00352 3.14034 -3.13265 1.02724 -1.00566 -0.99894 -3.12224 1.12805 1.01668 -1.10662 -3.13951 -1.48790 1.61447 2.67338 -0.50744 0.62860 -2.55222 -3.11508 -1.08566 0.99992 -0.98610 1.04331 3.12889 1.05008 3.07950 -1.11811 3.10045 -0.04548 -0.00343 3.13383 -3.09968 0.04695 0.00416 -3.13239 -0.00045 3.13610 -3.13772 -0.00117 -0.00102 -3.13614 3.13556 0.00044 3.14059 0.00365 0.00403 -3.13292 -3.13988 -0.00293 -0.00473 3.13221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000024 0.004012 0.001025 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.598459e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 6 22 11 23 24 4 5 12 13 6 14 15 7 8 16 17 9 18 10 19 11 20 11 21 1.4737 0.9907 1.3987 1.0153 1.0153 1.5554 1.5216 1.1086 1.1085 1.5384 1.1065 1.1102 1.4189 1.4184 1.1038 1.1128 1.4088 1.0978 1.4094 1.0979 1.4251 1.0974 1.4247 1.0974 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 6 11 11 23 4 4 4 5 5 12 3 3 3 6 6 14 3 3 7 1 1 1 4 4 16 5 5 9 5 5 10 7 7 11 8 8 11 2 2 9 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 22 23 24 24 5 12 13 12 13 13 6 14 15 14 15 15 7 8 8 4 16 17 16 17 17 9 18 18 10 19 19 11 20 20 11 21 21 9 10 10 108.505 120.8478 120.8356 118.3166 112.7377 108.7736 108.4166 109.9835 110.1875 106.5333 112.3153 109.7473 108.9112 109.205 109.8116 106.6919 121.2586 121.3644 117.3415 112.8285 104.1383 110.6783 110.6951 110.144 108.1205 121.7705 119.2988 118.9302 121.7915 119.2846 118.9233 120.444 119.9699 119.5855 120.4142 119.9767 119.608 120.8583 120.9034 118.2376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 22 22 22 23 23 24 24 5 5 5 12 12 12 13 13 13 4 4 12 12 13 13 3 3 3 14 14 14 15 15 15 3 3 8 8 3 3 7 7 5 5 18 18 5 5 19 19 7 7 20 20 8 8 21 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 16 17 9 10 9 10 6 14 15 6 14 15 6 14 15 7 8 7 8 7 8 1 16 17 1 16 17 1 16 17 9 18 9 18 10 19 10 19 11 20 11 20 11 21 11 21 2 10 2 10 2 9 2 -56.6674 -176.7627 67.268 -179.734 -0.0566 0.2292 179.9066 -179.549 58.7735 -57.6863 -57.2851 -178.9626 64.5776 58.1806 -63.4969 -179.9567 -85.2886 92.4858 153.1306 -29.0951 35.9802 -146.2455 -178.5345 -62.2822 57.2363 -56.5481 59.7042 179.2227 60.117 176.3693 -64.1122 177.6569 -2.584 -0.2037 179.5554 -177.6098 2.667 0.2484 -179.4748 -0.0272 179.6834 -179.7872 -0.0766 -0.0621 -179.6913 179.6621 0.0329 179.9027 0.2168 0.1909 -179.4949 -179.8589 -0.1732 -0.2283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 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3.740971 2.563940 3.443989 1.418403 4.792677 2.423569 0.000000 7.008991 2.456030 3.865594 4.619613 2.470347 6.069094 1.408764 2.812752 0.000000 7.079009 2.456179 3.866913 4.668192 2.470780 6.102057 2.813298 1.409426 2.445799 0.000000 7.605616 1.398675 4.399000 5.173812 2.878014 6.669748 2.459711 2.459521 1.425132 1.424674 0.000000 4.166048 6.275806 1.108603 2.181341 2.167311 2.782872 3.429762 2.703688 4.612413 4.097185 4.900610 0.000000 4.149861 6.280423 1.108481 2.176576 2.169820 2.784291 2.735476 3.409796 4.119654 4.600043 4.905170 1.776832 0.000000 2.737466 6.380529 2.192434 1.106520 2.806417 2.170521 3.153626 3.855426 4.336168 4.875285 5.093325 3.098118 2.531640 0.000000 2.775768 6.353470 2.184336 1.110226 2.786322 2.181105 3.754414 3.226585 4.786863 4.381463 5.066674 2.533864 3.090420 1.778396 0.000000 2.045672 8.414379 2.846137 2.187530 4.257142 1.103759 4.873116 5.328625 6.256409 6.621110 7.038882 3.166747 2.608798 2.514958 3.101921 0.000000 2.137386 8.385490 2.801154 2.187316 4.219826 1.112818 5.267897 4.868357 6.567256 6.248889 7.008129 2.553536 3.109643 3.096913 2.551521 1.794625 0.000000 5.593022 4.618042 2.767489 3.428952 2.177808 4.613281 1.097811 3.422830 2.164736 3.911043 3.446678 3.765694 2.549306 2.987458 4.062279 4.508196 5.270879 0.000000 5.747361 4.618698 2.769049 3.543395 2.177312 4.689141 3.422881 1.097892 3.910572 2.165320 3.446527 2.492010 3.729963 4.210980 3.148635 5.351784 4.531830 4.336854 0.000000 7.689322 2.695638 4.737865 5.411878 3.458921 6.816569 2.175671 3.910122 1.097420 3.443336 2.186244 5.563954 4.824138 4.959018 5.662614 6.894578 7.411255 2.488055 5.007948 0.000000 7.802549 2.696466 4.739441 5.485427 3.459240 6.868507 3.910670 2.176345 3.443564 1.097425 2.186081 4.791848 5.543255 5.782275 5.044320 7.476238 6.903303 5.008424 2.488757 4.355638 0.000000 0.990695 8.777380 4.121524 2.667870 5.148035 2.019922 5.948447 5.726955 7.078471 6.891805 7.515097 4.323596 4.613559 2.976548 2.515237 2.875838 2.442920 5.925742 5.522294 7.817280 7.514272 0.000000 9.466909 1.015284 6.378553 7.098380 4.876106 8.601773 4.563095 4.074451 3.378311 2.674078 2.107934 6.728129 6.958622 7.053105 6.802948 9.063848 8.861170 5.512218 4.778366 3.707813 2.482148 9.248870 0.000000 9.428294 1.015293 6.377371 7.074544 4.875395 8.584052 4.073131 4.562930 2.673293 3.378215 2.107818 6.961366 6.740267 6.796186 6.993626 8.876330 9.022878 4.776637 5.512392 2.480539 3.708599 9.347279 1.743427 0.000000 3.3175622 0.3983565 0.3855424 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= 133 133 133 133 133 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 3966 LenP2D= 13777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.77D-04 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= 132 132 132 132 132 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.845482574777 -479.918057936661 -0.072575361884 -480.071947150239 -0.153889213578 -480.078320785726 -0.006373635487 -480.083072651294 -0.004751865568 -480.083793394607 -0.000720743313 -480.083806391631 -0.000012997023 -480.083808314745 -0.000001923114 -480.083634950386 0.000173364358 -480.083635188237 -0.000000237851 -480.083635162736 0.000000025501 -480.083635255912 -0.000000093176 -480.083635260555 -0.000000004643 -480.083635260631 -0.000000000076 -480.083635260666 -0.000000000035 -480.083635260667 -0.000000000001 -480.083635261 16 4.780650963256e+02 -2.260224175942e+03 7.312029745586e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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. 9.54308918e-01 -5.45267622e-01 4.99453078e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021371128 0.011960349 0.014146101 -0.010446779 -0.000271932 0.003487774 0.000316571 -0.000514637 -0.006982095 -0.003396782 0.003423948 -0.003318111 -0.008106491 -0.000218149 -0.008937800 0.000699521 0.004331996 -0.000465500 -0.002933155 0.003685173 0.000490689 -0.002334073 -0.003726439 0.000280530 0.003324607 0.000655905 0.001443198 0.003369859 -0.000655061 0.001532584 0.019014370 0.000279790 0.000791449 -0.000593735 -0.000980869 0.001880798 -0.001357185 0.000553204 0.002529247 -0.001714916 0.000189962 -0.002530861 -0.000311056 -0.003238747 -0.000517449 0.005584234 -0.003028648 -0.003570277 0.004258958 -0.003289006 -0.007637135 -0.002730499 0.003898926 -0.001145592 -0.002794961 -0.004046409 -0.001593086 0.004461566 0.005559412 0.001207792 0.004716118 -0.005558402 0.000732164 0.002635895 -0.009110843 0.007534224 0.005082819 -0.011405791 -0.000168637 0.004626239 0.011506267 0.000809992 0.021371128 0.005760665 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -480.091110073566 -480.091149414508 -0.000039340941 -480.091149034423 0.000000380085 -480.091149957030 -0.000000922607 -480.091149992664 -0.000000035634 -480.091150005011 -0.000000012347 -480.091150005712 -0.000000000701 -480.091150005733 -0.000000000020 -480.091150005736 -0.000000000003 -480.091150006 9 4.775923363411e+02 -2.245938060150e+03 7.243933249962e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.749847 -14.002962 -9.944252 -9.935050 -9.895503 -9.895306 -9.895080 -9.894624 -9.893203 -9.893117 -9.890741 -0.914804 -0.834311 -0.758316 -0.708600 -0.665389 -0.656192 -0.597432 -0.549554 -0.542129 -0.515701 -0.468940 -0.468459 -0.442359 -0.416336 -0.401787 -0.382971 -0.374309 -0.369121 -0.364398 -0.340678 -0.331707 -0.315857 -0.302918 -0.297084 -0.282765 -0.266851 -0.254187 -0.215574 -0.209501 -0.163222 -0.027945 -0.008825 0.046218 0.059807 0.092624 0.095841 0.105012 0.108363 0.122594 0.125111 0.137078 0.150930 0.161805 0.163013 0.168004 0.179000 0.190489 0.205929 0.208362 0.215867 0.232325 0.239947 0.256844 0.271334 0.284338 0.297458 0.301477 0.308209 0.315543 0.319830 0.334225 0.351171 0.354732 0.373642 0.378138 0.380971 0.390966 0.399285 0.416272 0.422564 0.440284 0.445265 0.446326 0.450391 0.469471 0.481052 0.502958 0.525848 0.563756 0.582487 0.615250 0.645135 0.655507 0.673084 0.686742 0.690060 0.759131 0.764317 0.789644 0.806606 0.855154 0.887402 0.903379 0.915120 0.950693 0.955716 0.968893 0.990202 1.005490 1.036692 1.059874 1.064744 1.089450 1.116886 1.136841 1.164088 1.192458 1.209422 1.248457 1.355457 1.402231 1.415288 1.486244 1.645125 22.313143 22.501102 22.554676 22.587340 22.624617 22.658890 22.682877 22.713995 22.791956 31.497169 41.492403 29.119169 22.047250 15.958094 15.960177 15.956263 15.956639 15.955150 15.955401 15.955091 15.955331 15.957456 2.544882 1.846540 1.521610 1.464896 1.589035 1.660440 1.643782 1.370793 1.490576 1.412924 1.335600 1.246799 1.403843 1.174678 1.373190 1.334368 1.286352 1.333372 1.192887 1.305581 1.087072 1.315489 1.489563 1.279255 1.279459 1.721878 1.473840 1.129507 2.201577 1.510362 1.351401 1.587265 1.438018 1.266437 1.328145 1.082921 1.502301 1.179207 1.257619 1.210317 1.243412 1.274594 1.304809 1.333990 1.329244 1.425195 1.231791 1.241528 1.450700 1.338545 1.433078 1.200269 1.617834 1.388075 1.178658 1.136368 1.242563 1.124851 1.314466 1.495747 1.251462 1.548723 1.695435 1.943928 1.597927 1.887805 2.143371 2.135813 2.034175 1.683408 2.233884 2.315465 1.659368 2.265988 2.086802 2.088704 2.012476 2.018503 1.998118 2.369385 2.033672 3.318883 2.293645 2.487113 1.662586 2.292365 2.425262 2.426025 2.563643 2.807235 3.152626 2.996682 3.089646 2.941097 2.920552 2.966301 3.039296 2.594128 2.954840 2.820418 2.925008 2.749353 2.770029 2.523069 2.609711 2.794849 2.496391 2.747543 2.700126 2.706334 3.010162 3.182227 3.152684 4.691290 57.410471 57.411714 57.406579 57.408100 57.398273 57.388001 57.381893 57.397141 57.382205 80.070968 105.851416 4.775923363411D+02 PT672.300S Tue Dec 5 21:50:16 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C H H H H H H H H H H H H H -0.429780 -0.639771 -0.574838 -0.400119 0.525865 -0.331437 -0.402417 -0.415817 -0.395683 -0.393849 0.391365 0.204866 0.208999 0.232668 0.204740 0.214397 0.187523 0.234956 0.233327 0.224994 0.224504 0.330525 0.282291 0.282691 0.00000 -9.89531 -9.89508 -9.89462 -9.89320 -9.89312 -9.89074 -0.91480 -0.83431 -0.75832 -0.70860 -0.66539 -0.65619 -0.59743 -0.54955 -0.54213 -0.51570 -0.46894 -0.46846 -0.44236 -0.41634 -0.40179 -0.38297 -0.37431 -0.36912 -0.36440 -0.34068 -0.33171 -0.31586 -0.30292 -0.29708 -0.28277 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-0.01413 0.25625 0.48672 -0.28869 0.03656 -0.01327 -0.02015 0.03501 0.01881 -0.01737 -0.00756 -0.01422 0.00616 0.00859 -0.02259 -0.00418 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13238 0.85947 0.94892 0.90503 1.20832 1.17665 1.04482 0.47686 0.39305 0.29276 1.15902 0.83143 0.80913 0.75504 0.97064 0.97823 1.20817 0.22819 0.21278 0.54492 1.17426 0.81419 0.72006 0.69580 0.86382 0.93065 0.87766 0.08550 0.24935 0.14882 1.17433 0.81422 0.72935 0.60439 0.85366 0.92452 0.87473 0.04947 0.21833 0.15624 1.17436 0.81405 0.75066 0.38850 0.88495 0.90562 0.80027 -0.13173 -0.28155 0.17365 1.17443 0.81425 0.74345 0.60309 0.82551 0.96189 0.78636 0.08131 0.24233 0.08120 1.17440 0.81405 0.75191 0.54889 0.90564 0.92848 0.77394 0.10361 0.15313 0.24127 1.17441 0.81405 0.75187 0.54882 0.90491 0.92707 0.77531 0.10488 0.15843 0.24765 1.17432 0.81416 0.74387 0.53441 0.90792 0.90363 0.82085 0.14918 0.09890 0.26532 1.17432 0.81416 0.74380 0.53259 0.90829 0.90312 0.82111 0.15485 0.09646 0.26262 1.17444 0.81413 0.76832 0.31718 0.82074 0.94937 0.78405 -0.04893 -0.22133 0.16169 0.51346 0.28662 0.51286 0.28358 0.51194 0.25810 0.51267 0.28837 0.51681 0.26886 0.51515 0.30387 0.51677 0.25709 0.51705 0.25876 0.51559 0.27239 0.51564 0.27279 0.49129 0.17989 0.49619 0.20221 0.49613 0.20191 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C H H H H H H H H H H H H H -0.438256 -0.697560 -0.560108 -0.399238 0.521212 -0.313819 -0.395317 -0.407388 -0.412546 -0.411325 0.480332 0.199926 0.203557 0.229959 0.198956 0.214335 0.180979 0.226144 0.224192 0.212021 0.211563 0.328817 0.301603 0.301961 0.00000 1.41521108e+00 -4.93188351e-01 1.17466943e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5971 -1.2536 0.2986 3.8210 -65.4770 -59.2017 -69.0622 6.2632 7.7370 -2.2454 -0.8967 5.3786 -4.4819 6.2632 7.7370 -2.2454 205.1535 1.5331 4.9191 13.5070 -29.7820 11.2631 -9.3618 -3.1502 1.7003 13.2187 -3304.9916 -322.7198 -225.6795 138.3068 190.8223 2.6446 -4.0478 -38.1970 -11.9520 -494.4792 -539.2888 -96.8863 -55.5855 6.7383 20.0591 0 -480.09115 6.381E-9 4.842E-5 -0.66668,3.9988438,-3.3321638,4.656534,5.7522861,-1.6694288 C01 [X(C9H13N1O1)] 1.4152111 -0.4931884 0.1174669 @ 0.000087516 0.000069755 -0.000151598 0.000002610 -0.000001370 0.000009396 -0.000114793 0.000007413 0.000007626 0.000151698 -0.000012613 0.000012896 0.000024937 -0.000015484 -0.000027805 -0.000194358 0.000062424 0.000158976 0.000002615 0.000015973 0.000022830 0.000000683 -0.000008605 0.000019951 0.000012005 -0.000006228 0.000014429 0.000014381 0.000006643 0.000014959 0.000050667 -0.000000259 -0.000046521 0.000014591 -0.000017680 0.000019716 0.000021805 0.000011669 0.000019548 -0.000034027 0.000012287 -0.000006019 0.000007067 -0.000015484 0.000003763 0.000004523 0.000000388 -0.000044833 -0.000003707 -0.000026903 -0.000019342 -0.000003661 0.000009073 -0.000011722 -0.000007279 -0.000010218 -0.000008564 0.000002396 0.000011945 -0.000009680 0.000002181 -0.000012793 -0.000007910 0.000028612 -0.000079315 0.000056728 -0.000036283 0.000011904 -0.000009811 -0.000034179 -0.000012523 -0.000017012 138.1024 AuxInfo=1/0/N:4,3,7,8,9,10,6,5,11,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:24ONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s5;s7;s8;s2s9s10;s3;s3;s4;s4;s6;s6;s7;s8;s9;s10;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000220424 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:4,3,7,8,9,10,6,5,11,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:24ONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s5;s7;s8;s2s9s10;s3;s3;s4;s4;s6;s6;s7;s8;s9;s10;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25605.inp" -scrdir="/scratch/" chk=000220424-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220424 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000214 0.000068 0.080643 0.024203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.115685e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 563.8612460009 136 316 136 41 41 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:4,3,7,8,9,10,6,5,11,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:24ONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s5;s7;s8;s2s9s10;s3;s3;s4;s4;s6;s6;s7;s8;s9;s10;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.913764 0.000000 3.888127 5.797617 0.000000 2.509565 6.525013 1.555426 0.000000 5.071004 4.276688 1.521602 2.562064 0.000000 1.473716 8.037099 2.569706 1.538448 3.928074 0.000000 5.776365 3.740583 2.563002 3.378949 1.418857 4.751575 0.000000 5.860069 3.740971 2.563940 3.443989 1.418404 4.792677 2.423570 0.000000 7.008991 2.456030 3.865594 4.619613 2.470348 6.069094 1.408764 2.812752 0.000000 7.079009 2.456179 3.866913 4.668191 2.470780 6.102057 2.813298 1.409425 2.445799 0.000000 7.605616 1.398676 4.399000 5.173812 2.878013 6.669747 2.459711 2.459521 1.425131 1.424675 0.000000 4.166049 6.275805 1.108603 2.181341 2.167310 2.782873 3.429762 2.703688 4.612413 4.097185 4.900610 0.000000 4.149862 6.280422 1.108480 2.176577 2.169819 2.784291 2.735476 3.409796 4.119654 4.600043 4.905169 1.776832 0.000000 2.737466 6.380529 2.192434 1.106520 2.806417 2.170521 3.153625 3.855427 4.336168 4.875285 5.093325 3.098118 2.531640 0.000000 2.775768 6.353469 2.184335 1.110226 2.786321 2.181105 3.754414 3.226585 4.786862 4.381462 5.066673 2.533864 3.090419 1.778397 0.000000 2.045672 8.414379 2.846137 2.187531 4.257141 1.103759 4.873115 5.328625 6.256409 6.621110 7.038882 3.166748 2.608799 2.514957 3.101921 0.000000 2.137386 8.385490 2.801154 2.187316 4.219825 1.112818 5.267897 4.868357 6.567256 6.248889 7.008129 2.553536 3.109643 3.096913 2.551520 1.794625 0.000000 5.593022 4.618042 2.767488 3.428952 2.177808 4.613280 1.097811 3.422830 2.164736 3.911043 3.446677 3.765694 2.549306 2.987457 4.062278 4.508195 5.270878 0.000000 5.747362 4.618698 2.769049 3.543395 2.177312 4.689142 3.422881 1.097891 3.910572 2.165319 3.446526 2.492009 3.729962 4.210980 3.148635 5.351784 4.531830 4.336854 0.000000 7.689321 2.695639 4.737865 5.411878 3.458921 6.816569 2.175670 3.910122 1.097420 3.443337 2.186244 5.563954 4.824138 4.959018 5.662614 6.894578 7.411255 2.488055 5.007947 0.000000 7.802549 2.696466 4.739441 5.485427 3.459240 6.868508 3.910671 2.176345 3.443564 1.097426 2.186081 4.791848 5.543255 5.782276 5.044320 7.476238 6.903304 5.008425 2.488757 4.355638 0.000000 0.990695 8.777380 4.121524 2.667870 5.148034 2.019923 5.948447 5.726955 7.078471 6.891804 7.515096 4.323596 4.613559 2.976548 2.515237 2.875838 2.442920 5.925741 5.522295 7.817280 7.514272 0.000000 9.466909 1.015284 6.378553 7.098380 4.876107 8.601773 4.563096 4.074451 3.378311 2.674079 2.107935 6.728130 6.958622 7.053105 6.802948 9.063848 8.861170 5.512219 4.778366 3.707814 2.482148 9.248870 0.000000 9.428294 1.015293 6.377371 7.074544 4.875396 8.584052 4.073131 4.562929 2.673294 3.378215 2.107819 6.961366 6.740267 6.796186 6.993626 8.876330 9.022878 4.776638 5.512391 2.480540 3.708599 9.347279 1.743426 0.000000 C9H13NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:4,3,7,8,9,10,6,5,11,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:24ONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s5;s7;s8;s2s9s10;s3;s3;s4;s4;s6;s6;s7;s8;s9;s10;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.3175613 0.3983565 0.3855424 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= 4278 NPrTT= 21591 LenC2= 3966 LenP2D= 13777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.77D-04 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= 132 132 132 132 132 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.864644891285 -479.932971554550 -0.068326663265 -480.078074837355 -0.145103282805 -480.084850033735 -0.006775196380 -480.090404031727 -0.005553997992 -480.091189614022 -0.000785582295 -480.091206975834 -0.000017361813 -480.091209183167 -0.000002207333 -480.091148564190 0.000060618977 -480.091148695365 -0.000000131175 -480.091148715742 -0.000000020378 -480.091148781692 -0.000000065950 -480.091148786804 -0.000000005112 -480.091148786866 -0.000000000062 -480.091148786879 -0.000000000012 -480.091148786880 -0.000000000002 -480.091148787 16 4.775922712740e+02 -2.245937908742e+03 7.243932426803e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 939524096 MDV= 896049565 LenX= 896049565 LenY= 896030628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691291. 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.19D-15 1.33D-09 XBig12= 2.72D+02 1.25D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.19D-15 1.33D-09 XBig12= 7.44D+01 1.50D+00. 72 vectors produced by pass 2 Test12= 5.19D-15 1.33D-09 XBig12= 2.39D-01 1.02D-01. 72 vectors produced by pass 3 Test12= 5.19D-15 1.33D-09 XBig12= 8.29D-05 1.67D-03. 39 vectors produced by pass 4 Test12= 5.19D-15 1.33D-09 XBig12= 6.44D-09 1.15D-05. 5 vectors produced by pass 5 Test12= 5.19D-15 1.33D-09 XBig12= 4.88D-13 7.09D-08. 1 vectors produced by pass 6 Test12= 5.19D-15 1.33D-09 XBig12= 2.86D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 333 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.551 -0.359 102.570 -15.464 -1.948 69.587 254.191 0.615 207.743 -40.423 -4.360 111.682 (Enter /mnt/data/applications/G09/g09/l716.exe) PT730.900S Tue Dec 5 21:53:24 2017 -18.74985 -14.00296 -9.94425 -9.93505 -9.89550 -9.89531 -9.89508 -9.89463 -9.89320 -9.89312 -9.89074 -0.91481 -0.83431 -0.75832 -0.70860 -0.66539 -0.65619 -0.59743 -0.54955 -0.54213 -0.51570 -0.46894 -0.46846 -0.44236 -0.41634 -0.40179 -0.38297 -0.37431 -0.36912 -0.36440 -0.34068 -0.33171 -0.31586 -0.30292 -0.29708 -0.28277 -0.26685 -0.25419 -0.21557 -0.20950 -0.16322 -0.02795 -0.00883 0.04622 0.05981 0.09262 0.09584 0.10501 0.10836 0.12259 0.12511 0.13708 0.15093 0.16180 0.16301 0.16801 0.17900 0.19049 0.20592 0.20836 0.21586 0.23232 0.23995 0.25684 0.27133 0.28433 0.29744 0.30147 0.30820 0.31554 0.31983 0.33422 0.35117 0.35473 0.37364 0.37814 0.38096 0.39096 0.39929 0.41627 0.42254 0.44028 0.44526 0.44632 0.45038 0.46947 0.48105 0.50295 0.52584 0.56376 0.58248 0.61525 0.64513 0.65551 0.67308 0.68675 0.69006 0.75913 0.76431 0.78964 0.80660 0.85515 0.88740 0.90337 0.91512 0.95070 0.95571 0.96889 0.99020 1.00549 1.03669 1.05988 1.06474 1.08945 1.11689 1.13684 1.16406 1.19246 1.20941 1.24845 1.35546 1.40223 1.41528 1.48624 1.64513 22.31314 22.50110 22.55468 22.58734 22.62462 22.65889 22.68288 22.71399 22.79195 31.49717 41.49240 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C H H H H H H H H H H H H H -0.438241 -0.697565 -0.560160 -0.399231 0.521169 -0.313843 -0.395212 -0.407461 -0.412563 -0.411298 0.480332 0.199936 0.203573 0.229974 0.198951 0.214343 0.180981 0.226155 0.224191 0.212056 0.211529 0.328816 0.301603 0.301966 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.109426 -0.093996 -0.156651 0.029695 0.521169 0.081481 -0.169057 -0.183270 -0.200507 -0.199769 0.480332 0.00000 1.41543902e+00 4.85916693e-01 -1.42713206e-01 1.53551336e+02 -3.58976182e-01 1.02570116e+02 -1.54636780e+01 -1.94818897e+00 6.95869648e+01 -11.5661 -4.9572 -0.0008 -0.0007 -0.0005 13.4509 30.1158 56.7859 72.9340 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.9095 56.7439 72.9255 115.8022 159.2641 238.2355 291.6895 310.3627 317.3939 334.9991 357.5557 391.9604 409.1695 442.5270 496.3360 543.7053 639.6296 725.3679 762.2225 767.9492 815.6822 822.0700 833.2236 854.3632 933.2344 951.2722 958.2060 1000.3367 1009.9367 1021.5264 1048.1895 1060.6644 1110.9160 1137.9310 1188.1916 1220.7044 1241.7320 1260.8108 1283.1079 1310.8518 1315.7299 1323.0642 1346.6394 1379.8266 1385.4521 1433.6409 1465.6989 1473.4634 1487.1921 1519.8589 1582.4984 1632.9525 1644.5286 2941.7939 2967.4726 2975.4281 3017.5308 3044.2288 3071.2749 3105.1921 3107.2461 3127.9821 3135.1239 3559.0381 3569.2339 3709.7042 3.5338 5.2703 1.8158 2.7027 4.3450 4.1440 2.2957 1.4439 1.1990 3.1130 1.0453 2.5154 2.7020 4.0256 4.3893 2.5383 6.6090 3.3527 1.1045 3.9992 1.2654 2.0697 4.0413 1.2525 1.4080 1.3577 4.4645 2.8664 1.4813 3.7366 2.0127 2.0070 1.2139 1.1597 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