Gaussian 09 GINC-KIMIK2024 CBGUSER 000259129 EM64L-G09RevD.01 21-Feb-2018 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 194.1291999999999 0 1 AuxInfo=1/0/N:14,15,9,10,11,12,7,8,13,6,4,3,5,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,15.1/rA:28O1NN2NN2NC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s2s3;s4;;s3;s7;s7;s8s9;s8s10;s1s4s7;s2;s2;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27401.inp" -scrdir="/scratch/" chk=000259129.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259129 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 16 14 14 14 14 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 14.0030740 14.0030740 14.0030740 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 2 2 2 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 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 R25 R26 R27 R28 1 2 2 2 3 3 4 4 4 6 6 7 7 7 8 8 9 9 10 10 11 12 14 14 14 15 15 15 13 5 14 15 5 8 6 13 26 27 28 9 10 13 11 12 11 16 12 17 18 19 20 21 22 23 24 25 1.2213 1.3385 1.4887 1.488 1.2759 1.4351 1.4189 1.4044 1.0194 1.031 1.0315 1.4051 1.4011 1.4897 1.411 1.4082 1.3916 1.0929 1.3944 1.0909 1.0904 1.0896 1.1036 1.1063 1.1023 1.1023 1.1075 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 5 14 5 6 6 13 2 4 4 27 9 9 10 3 3 11 7 7 11 7 7 12 8 8 9 8 8 10 1 1 4 2 2 2 20 20 21 2 2 2 23 23 24 2 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 15 8 13 26 26 3 27 28 28 10 13 13 11 12 12 11 16 16 12 17 17 9 18 18 10 19 19 4 7 7 20 21 22 21 22 22 23 24 25 24 25 25 113.2514 123.172 115.0861 117.4608 122.2721 112.7575 124.3583 118.2815 108.9963 109.7328 105.1414 120.2475 118.1947 121.5337 115.4533 124.0539 120.3757 120.1832 119.5653 120.25 120.0873 120.2984 119.6091 119.4856 119.7692 120.7451 119.61 120.0671 120.3224 119.2292 125.5291 115.2417 108.5101 110.8673 112.5711 107.6325 109.1121 108.0197 112.7387 109.5462 109.9331 107.2158 109.2919 107.9724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 5 5 5 15 15 15 5 5 5 14 14 14 8 5 5 13 13 26 26 6 6 26 26 10 10 13 13 9 9 13 13 9 9 10 10 3 3 12 12 3 3 11 11 7 7 16 16 7 7 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 5 5 14 14 14 14 14 14 15 15 15 15 15 15 5 8 8 6 6 6 6 13 13 13 13 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 3 3 20 21 22 20 21 22 23 24 25 23 24 25 2 11 12 27 28 27 28 1 7 1 7 11 16 11 16 12 17 12 17 1 4 1 4 9 18 9 18 10 19 10 19 8 18 8 18 8 19 8 19 156.6064 10.2846 146.1148 28.114 -93.0157 -64.7157 177.2835 56.1538 69.2929 -50.0036 -168.4961 -76.4745 164.229 45.7365 168.1166 148.8096 -35.1224 -63.9882 50.6549 124.6217 -120.7352 1.5622 -178.3629 171.9354 -7.9897 1.242 -178.3061 179.4806 -0.0675 -0.9054 178.2586 -179.084 0.08 -46.3874 133.5323 131.8273 -48.253 176.0456 -4.0775 -0.1785 179.6983 -175.3737 4.8799 0.5108 -179.2357 -0.6945 179.4299 178.8505 -1.0251 0.0324 179.7782 -179.1374 0.6084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 5828 LenP2D= 19250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.77D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00365 0.00535 0.00686 0.00854 0.01079 0.01361 0.01604 0.01711 0.01845 0.01992 0.02059 0.02075 0.02096 0.02112 0.02130 0.02139 0.04145 0.04555 0.05187 0.07114 0.07240 0.07249 0.07444 0.07648 0.14571 0.15592 0.15655 0.15858 0.15986 0.16001 0.16012 0.16017 0.16049 0.16061 0.16143 0.16339 0.16685 0.21270 0.21979 0.22249 0.23057 0.23740 0.24859 0.24937 0.25146 0.25865 0.26358 0.29490 0.32744 0.33018 0.33059 0.33311 0.33403 0.33454 0.33717 0.33861 0.34313 0.34486 0.34765 0.34827 0.34934 0.40143 0.40663 0.41237 0.41895 0.42299 0.42651 0.42871 0.44451 0.44565 0.45050 0.46150 0.47493 0.48834 0.62586 0.73810 0.91956 RFO step: Lambda=-8.35610045D-08. 1 2 0.00134838 0.00000099 0.00000298 0.00000291 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 2.40504 2.56409 2.76814 2.78310 2.49878 2.69891 2.68819 2.63908 1.92671 1.94791 1.94977 2.68133 2.68992 2.83495 2.68701 2.69486 2.65513 2.06862 2.65492 2.07279 2.06882 2.06703 2.09122 2.07934 2.09103 2.08837 2.08887 2.08115 2.02863 2.13323 2.12132 1.97661 2.12920 2.00756 2.13037 1.97282 1.91784 1.91390 1.91045 2.07194 2.05284 2.15821 2.01452 2.19183 2.07678 2.10531 2.06158 2.11628 2.11172 2.10264 2.06801 2.10515 2.06230 2.11573 2.09526 2.07927 2.10860 2.10331 2.14732 2.03244 1.93911 1.88263 1.93897 1.90436 1.89376 1.90456 1.92696 1.92850 1.89498 1.86764 1.92332 1.92264 -3.13618 0.00019 2.08270 -0.00378 -2.09043 -1.05370 -3.14019 1.05635 1.01951 -1.04311 3.12973 -2.12758 2.09298 -0.01736 -3.13788 -3.13575 0.01693 -1.23891 0.86175 2.09064 -2.09189 -0.00082 -3.12609 2.93964 -0.18563 0.02006 -3.11556 3.14117 0.00555 -0.01712 3.08023 -3.13691 -0.03956 -0.30815 2.81667 2.81186 -0.34650 -3.14109 -0.00118 -0.00980 3.13011 -3.14032 0.01244 0.01271 -3.11772 -0.00674 3.13659 3.12869 -0.01117 0.00079 3.13103 -3.09742 0.03282 0.00002 -0.00004 0.00004 0.00005 -0.00005 0.00004 0.00000 0.00005 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00005 -0.00004 -0.00001 0.00005 0.00001 0.00003 -0.00004 -0.00012 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00005 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 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 0.00001 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 0.00000 0.00000 -0.00003 0.00005 0.00012 -0.00010 0.00004 -0.00003 0.00014 0.00000 -0.00002 0.00001 0.00012 -0.00004 0.00007 0.00001 0.00001 -0.00002 0.00002 0.00008 0.00002 0.00002 0.00001 -0.00005 0.00000 0.00002 0.00005 -0.00008 0.00001 0.00007 0.00011 -0.00024 0.00007 -0.00003 0.00012 -0.00013 0.00001 -0.00012 0.00001 0.00009 -0.00001 0.00000 0.00001 0.00015 -0.00015 -0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00005 -0.00002 -0.00001 -0.00002 0.00004 0.00003 0.00001 -0.00004 0.00003 0.00017 -0.00020 -0.00010 0.00001 -0.00011 0.00009 0.00005 0.00007 0.00004 -0.00003 -0.00004 0.00009 -0.00011 0.00005 -0.00048 0.00040 0.00071 0.00066 0.00064 -0.00016 -0.00021 -0.00023 0.00074 0.00062 0.00060 0.00166 0.00154 0.00152 -0.00041 0.00075 0.00093 0.00032 0.00036 0.00052 0.00057 0.00012 0.00008 -0.00007 -0.00010 -0.00010 -0.00012 0.00007 0.00005 0.00008 0.00023 -0.00011 0.00005 0.00051 0.00055 0.00069 0.00073 0.00017 0.00013 0.00001 -0.00003 -0.00021 -0.00028 -0.00003 -0.00010 0.00006 0.00010 0.00008 0.00012 -0.00001 0.00006 -0.00017 -0.00010 -0.00001 -0.00002 0.00009 0.00004 0.00001 0.00007 -0.00004 0.00006 0.00001 -0.00005 -0.00004 -0.00002 0.00000 0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00011 -0.00017 0.00006 0.00016 0.00004 0.00010 -0.00022 -0.00015 0.00008 0.00008 0.00017 -0.00001 -0.00006 0.00006 -0.00004 0.00006 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00005 0.00002 0.00000 0.00002 -0.00001 -0.00017 0.00003 -0.00008 0.00009 0.00010 0.00003 0.00038 0.00027 -0.00031 -0.00029 -0.00026 -0.00021 -0.00018 -0.00016 -0.00036 -0.00039 -0.00039 -0.00047 -0.00049 -0.00050 0.00018 0.00095 0.00106 0.00014 0.00045 0.00060 0.00091 -0.00010 -0.00019 -0.00055 -0.00065 0.00017 0.00015 -0.00004 -0.00007 -0.00017 -0.00037 0.00006 -0.00014 -0.00059 -0.00050 -0.00082 -0.00073 0.00010 0.00008 0.00000 -0.00002 -0.00011 0.00005 0.00000 0.00016 -0.00009 -0.00007 -0.00006 -0.00004 0.00008 -0.00008 0.00028 0.00011 -0.00002 -0.00005 0.00013 0.00016 -0.00008 0.00011 -0.00007 0.00020 0.00001 -0.00006 -0.00002 0.00010 -0.00004 0.00010 -0.00001 0.00003 -0.00003 0.00002 0.00008 0.00001 0.00002 0.00000 -0.00006 -0.00002 0.00002 0.00004 -0.00009 0.00000 0.00020 -0.00004 -0.00016 0.00023 0.00001 0.00023 -0.00035 -0.00014 -0.00004 0.00009 0.00026 -0.00002 -0.00006 0.00008 0.00011 -0.00008 -0.00003 0.00004 -0.00004 0.00000 -0.00004 0.00010 -0.00006 0.00000 -0.00003 0.00003 0.00005 0.00001 -0.00006 0.00005 0.00016 -0.00021 -0.00008 -0.00004 -0.00010 0.00009 0.00008 0.00006 -0.00013 0.00000 -0.00012 0.00018 -0.00001 0.00008 -0.00011 0.00067 0.00040 0.00037 0.00038 -0.00037 -0.00040 -0.00039 0.00038 0.00023 0.00021 0.00119 0.00105 0.00102 -0.00023 0.00170 0.00199 0.00046 0.00081 0.00112 0.00147 0.00002 -0.00010 -0.00062 -0.00075 0.00008 0.00003 0.00003 -0.00001 -0.00010 -0.00014 -0.00005 -0.00009 -0.00008 0.00005 -0.00013 0.00000 0.00027 0.00021 0.00001 -0.00006 -0.00032 -0.00023 -0.00002 0.00007 -0.00003 0.00003 0.00002 0.00008 0.00007 -0.00002 0.00010 0.00001 2.40502 2.56404 2.76827 2.78326 2.49870 2.69903 2.68812 2.63928 1.92672 1.94785 1.94975 2.68143 2.68988 2.83504 2.68700 2.69489 2.65510 2.06865 2.65500 2.07280 2.06884 2.06703 2.09116 2.07932 2.09105 2.08842 2.08878 2.08115 2.02883 2.13318 2.12116 1.97684 2.12921 2.00779 2.13003 1.97268 1.91780 1.91399 1.91071 2.07192 2.05278 2.15829 2.01464 2.19175 2.07675 2.10535 2.06154 2.11628 2.11168 2.10274 2.06795 2.10515 2.06228 2.11576 2.09531 2.07928 2.10854 2.10336 2.14748 2.03223 1.93902 1.88259 1.93887 1.90445 1.89383 1.90462 1.92683 1.92850 1.89486 1.86782 1.92330 1.92272 -3.13629 0.00086 2.08310 -0.00341 -2.09005 -1.05407 -3.14059 1.05595 1.01989 -1.04288 3.12994 -2.12639 2.09403 -0.01633 -3.13811 -3.13405 0.01892 -1.23845 0.86255 2.09176 -2.09042 -0.00080 -3.12620 2.93902 -0.18639 0.02014 -3.11553 3.14120 0.00553 -0.01722 3.08009 -3.13695 -0.03964 -0.30823 2.81672 2.81172 -0.34651 -3.14081 -0.00097 -0.00979 3.13006 -3.14064 0.01220 0.01269 -3.11765 -0.00677 3.13662 3.12870 -0.01109 0.00086 3.13101 -3.09731 0.03284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000020 0.005764 0.001348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.310247e-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 R25 R26 R27 R28 1 2 2 2 3 3 4 4 4 6 6 7 7 7 8 8 9 9 10 10 11 12 14 14 14 15 15 15 13 5 14 15 5 8 6 13 26 27 28 9 10 13 11 12 11 16 12 17 18 19 20 21 22 23 24 25 1.2727 1.3569 1.4648 1.4728 1.3223 1.4282 1.4225 1.3965 1.0196 1.0308 1.0318 1.4189 1.4234 1.5002 1.4219 1.4261 1.405 1.0947 1.4049 1.0969 1.0948 1.0938 1.1066 1.1003 1.1065 1.1051 1.1054 1.1013 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 5 14 5 6 6 13 2 4 4 27 9 9 10 3 3 11 7 7 11 7 7 12 8 8 9 8 8 10 1 1 4 2 2 2 20 20 21 2 2 2 23 23 24 2 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 15 8 13 26 26 3 27 28 28 10 13 13 11 12 12 11 16 16 12 17 17 9 18 18 10 19 19 4 7 7 20 21 22 21 22 22 23 24 25 24 25 25 116.2317 122.2248 121.5428 113.2511 121.9943 115.0247 122.0614 113.0343 109.884 109.6582 109.4607 118.7135 117.6189 123.6564 115.4237 125.5825 118.9908 120.6254 118.1199 121.2539 120.9925 120.4723 118.4881 120.6163 118.1613 121.2224 120.0494 119.1334 120.814 120.5105 123.0323 116.4501 111.1025 107.8668 111.0948 109.112 108.5042 109.1233 110.4067 110.4947 108.5745 107.008 110.1979 110.1594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 5 5 5 15 15 15 5 5 5 14 14 14 8 5 5 13 13 26 26 6 6 26 26 10 10 13 13 9 9 13 13 9 9 10 10 3 3 12 12 3 3 11 11 7 7 16 16 7 7 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 5 5 14 14 14 14 14 14 15 15 15 15 15 15 5 8 8 6 6 6 6 13 13 13 13 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 3 3 20 21 22 20 21 22 23 24 25 23 24 25 2 11 12 27 28 27 28 1 7 1 7 11 16 11 16 12 17 12 17 1 4 1 4 9 18 9 18 10 19 10 19 8 18 8 18 8 19 8 -179.6899 0.0108 119.3301 -0.2168 -119.773 -60.3728 -179.9197 60.5241 58.4137 -59.7659 179.3205 -121.9014 119.9191 -0.9945 -179.7874 -179.665 0.9698 -70.9843 49.3744 119.7847 -119.8566 -0.047 -179.112 168.4289 -10.6361 1.1493 -178.5083 179.9755 0.3179 -0.981 176.484 -179.7315 -2.2665 -17.6556 161.3835 161.1076 -19.8533 -179.971 -0.0675 -0.5613 179.3422 -179.9271 0.7125 0.7285 -178.632 -0.3861 179.7133 179.2607 -0.6399 0.0452 179.3948 -177.469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 194.1291999999999 AuxInfo=1/0/N:14,15,9,10,11,12,7,8,13,6,4,3,5,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,15.1/rA:28O1NN2NN2NC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s2s3;s4;;s3;s7;s7;s8s9;s8s10;s1s4s7;s2;s2;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.562947 0.000000 6.476989 2.244459 0.000000 2.266942 8.425446 6.461250 0.000000 7.255816 1.338481 1.275860 7.178209 0.000000 2.761832 9.842357 7.873148 1.418920 8.590388 0.000000 2.413583 6.288053 4.222949 2.444633 5.004503 3.783144 0.000000 5.072884 3.544442 1.435143 5.064383 2.318663 6.470660 2.792586 0.000000 3.003658 5.905109 3.692874 3.590369 4.696311 4.830212 1.405094 2.420789 0.000000 3.548929 5.544184 3.764517 2.996679 4.267400 4.377647 1.401094 2.422337 2.433256 0.000000 4.354351 4.632382 2.406438 4.765244 3.505522 6.089001 2.424253 1.410952 1.391603 2.810658 0.000000 4.749114 4.155405 2.511186 4.336071 2.896519 5.737758 2.422019 1.408204 2.807994 1.394381 2.446069 0.000000 1.221269 7.769672 5.710989 1.404441 6.477680 2.472619 1.489746 4.281813 2.484272 2.523033 3.770671 3.797583 0.000000 9.477149 1.488700 3.515467 9.430898 2.362409 10.829941 7.295805 4.669910 7.002581 6.456734 5.782297 5.098285 8.743086 0.000000 9.227029 1.488031 2.768004 9.135015 2.487027 10.548752 6.973308 4.197641 6.355402 6.434110 4.994586 5.091857 8.458232 2.511750 0.000000 2.810920 6.789261 4.564687 3.844553 5.630322 4.873848 2.164259 3.416158 1.092870 3.419308 2.159454 3.900642 2.672875 7.895855 7.103625 0.000000 3.786648 6.213363 4.657573 2.816345 4.976045 4.060992 2.166875 3.410727 3.423097 1.090900 3.901444 2.153482 2.750207 7.008871 7.216491 4.320333 0.000000 5.076954 4.689130 2.593978 5.688529 3.761782 6.955837 3.417818 2.169691 2.162644 3.901010 1.090413 3.430871 4.646037 5.859383 4.763469 2.499668 4.991784 0.000000 5.663409 3.824221 2.770162 5.041026 2.699046 6.401668 3.411827 2.169716 3.897511 2.159986 3.432537 1.089575 4.680286 4.605415 4.949970 4.990112 2.483495 4.328795 0.000000 10.408800 2.115959 4.328503 10.204867 3.216988 11.604212 8.161742 5.526280 7.912026 7.251721 6.684358 5.878787 9.611229 1.103585 2.794152 8.825322 7.740082 6.759194 5.276620 0.000000 9.143436 2.147868 3.745462 9.075071 2.480331 10.441959 7.031137 4.632054 6.920047 6.079436 5.832500 4.792878 8.417735 1.106271 3.462121 7.865903 6.504736 6.081143 4.178959 1.783637 0.000000 9.799951 2.165909 3.940171 9.988453 2.938496 11.381256 7.736425 5.113857 7.302274 7.033978 6.048703 5.714066 9.175373 1.102343 2.790987 8.105666 7.660522 5.973689 5.362959 1.797133 1.787032 0.000000 9.249108 2.167335 3.006616 9.413986 2.913248 10.814690 7.133122 4.399445 6.340850 6.767948 4.949511 5.485125 8.600392 2.947659 1.102308 6.969993 7.638519 4.513141 5.506993 3.405629 3.904735 2.813705 0.000000 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13243 0.85926 0.96982 0.83798 1.23438 1.12975 1.04840 0.35512 0.31277 0.35061 1.15938 0.83093 0.84679 0.67980 0.89380 1.14675 0.97454 0.03374 0.35337 0.13419 1.15972 0.83029 0.88082 0.82742 0.92212 0.94672 1.04463 0.07623 0.24750 0.23944 1.15921 0.83118 0.82972 0.70019 0.87990 1.04234 1.15760 0.13444 0.24459 0.42229 1.15995 0.83011 0.90978 0.80744 0.87390 0.89317 1.08266 -0.01782 0.23036 0.23158 1.15950 0.83092 0.85905 0.78199 0.81107 1.16368 1.03947 0.12949 0.44168 0.27846 1.17429 0.81396 0.75505 0.41560 0.90080 0.91437 0.81941 -0.09176 -0.17925 0.15512 1.17441 0.81402 0.77236 0.33831 0.84115 0.92367 0.81217 0.00021 -0.06855 0.14948 1.17437 0.81400 0.75363 0.55159 0.93535 0.91174 0.77712 0.09232 0.14063 0.21818 1.17436 0.81402 0.75182 0.54396 0.92941 0.90990 0.78990 0.07692 0.15937 0.23341 1.17436 0.81404 0.75349 0.54244 0.92894 0.91169 0.78844 0.06381 0.16978 0.22652 1.17433 0.81406 0.75186 0.52298 0.93128 0.91527 0.78840 0.07945 0.15540 0.21156 1.17447 0.81393 0.79164 0.24108 0.92798 0.82524 0.76603 0.13794 0.07783 0.15745 1.17428 0.81438 0.73809 0.68223 0.89258 0.95284 0.83568 0.16485 0.20770 0.13158 1.17424 0.81442 0.73563 0.68960 0.92607 0.91091 0.85445 0.19639 0.17842 0.15584 0.51427 0.22546 0.51729 0.22844 0.51412 0.23384 0.51400 0.22980 0.51192 0.25936 0.50552 0.23276 0.51198 0.25701 0.50862 0.25010 0.50412 0.22810 0.51141 0.26319 0.49302 0.17678 0.50058 0.20249 0.49934 0.20124 5.2564 -1.3903 -0.5827 5.4683 -66.8259 -87.2925 -88.5323 4.1243 3.9530 -5.6041 14.0577 -6.4089 -7.6488 4.1243 3.9530 -5.6041 158.7982 22.5373 -1.9978 14.4888 2.6204 8.9774 4.6264 2.4574 -1.8718 16.0570 -5326.8799 -478.6483 -307.0235 -160.3676 -64.5794 -108.7569 28.1838 -58.0033 47.3911 -1267.4056 -1060.1767 -130.2658 -100.8150 -21.9644 -30.7297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.1291999999999 AuxInfo=1/0/N:14,15,9,10,11,12,7,8,13,6,4,3,5,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,15.1/rA:28O1NN2NN2NC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s2s3;s4;;s3;s7;s7;s8s9;s8s10;s1s4s7;s2;s2;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.642089 0.000000 6.497644 2.234634 0.000000 2.318362 8.448204 6.578842 0.000000 7.374133 1.356859 1.322296 7.097554 0.000000 2.798550 9.870560 7.988324 1.422527 8.519423 0.000000 2.439641 6.320567 4.276235 2.463183 5.012417 3.800496 0.000000 5.126288 3.521374 1.428204 5.161985 2.297664 6.566960 2.852024 0.000000 2.880093 5.927745 3.716339 3.721816 4.751638 4.939996 1.418898 2.455782 0.000000 3.719114 5.538326 3.797140 2.941945 4.182742 4.355899 1.423446 2.452337 2.445433 0.000000 4.278636 4.643980 2.409404 4.897724 3.578033 6.207302 2.453278 1.421903 1.405037 2.818903 0.000000 4.887472 4.137158 2.538430 4.336291 2.780604 5.754364 2.461614 1.426059 2.828919 1.404924 2.453773 0.000000 1.272692 7.815655 5.772680 1.396543 6.498614 2.465578 1.500188 4.350901 2.497486 2.577544 3.801654 3.858470 0.000000 9.737461 1.464834 3.572697 9.277448 2.396629 10.685721 7.346683 4.694073 7.148195 6.366208 5.946901 4.979130 8.809507 0.000000 9.090937 1.472756 2.659745 9.229563 2.478157 10.642347 6.931278 4.087843 6.249887 6.404693 4.860300 5.061437 8.423853 2.563574 0.000000 2.531832 6.826796 4.592581 4.005872 5.722771 5.007933 2.162335 3.455109 1.094668 3.428991 2.183667 3.923254 2.655349 8.109908 6.987325 0.000000 4.060424 6.191454 4.687134 2.669124 4.845860 3.981425 2.193833 3.436869 3.445816 1.096871 3.914880 2.155690 2.827763 6.827253 7.204500 4.341070 0.000000 4.951676 4.697622 2.572305 5.862320 3.882785 7.114393 3.452291 2.165566 2.183422 3.913433 1.094770 3.436684 4.680312 6.109784 4.572589 2.540493 5.009168 0.000000 5.852744 3.788065 2.797253 5.011137 2.494564 6.395779 3.456047 2.179203 3.922589 2.178226 3.441835 1.093827 4.752129 4.338517 4.958965 5.016888 2.488739 4.332563 0.000000 10.431801 2.130169 4.222626 9.926336 3.137619 11.329284 8.030960 5.376771 7.801117 7.070916 6.581978 5.697613 9.490266 1.106626 2.880368 8.740610 7.532246 6.684061 5.070092 0.000000 9.404210 2.084591 3.723637 8.714265 2.408160 10.096458 6.982494 4.570209 6.996752 5.856466 5.935589 4.533763 8.389268 1.100342 3.452661 8.023906 6.166059 6.290689 3.715072 1.797982 0.000000 10.380373 2.129995 4.227131 10.001263 3.140151 11.404710 8.035546 5.380318 7.806977 7.068294 6.588703 5.692922 9.494267 1.106525 2.881234 8.745566 7.514845 6.692957 5.052876 1.796183 1.798026 0.000000 8.763614 2.127277 2.642613 9.120114 2.794586 10.513236 6.740760 3.985018 5.956034 6.345405 4.573367 5.073977 8.205174 3.299307 1.105120 6.615934 7.200071 4.179160 5.110919 3.831153 4.095867 3.394678 0.000000 8.852133 2.128578 2.661302 9.063259 2.804680 10.456973 6.761855 4.006315 5.978019 6.370818 4.594253 5.100059 8.227286 3.288822 1.105383 6.640245 7.237977 4.197893 5.143129 3.373625 4.089195 3.822340 1.777020 0.000000 10.189091 2.101231 3.736875 10.284981 3.360276 11.702031 8.013079 5.163316 7.351044 7.430875 5.961277 6.062266 9.508854 2.598001 1.101299 8.082860 8.182365 5.646383 5.849519 2.661124 3.659485 2.650618 1.809578 1.809369 0.000000 3.237548 8.059444 6.355645 1.019568 6.711407 2.071264 2.657157 4.991454 4.011232 2.652214 4.988194 3.978576 2.121676 8.771315 8.956528 4.507442 2.130402 6.016559 4.487470 9.375915 8.133685 9.535254 8.955181 8.809715 9.976783 0.000000 2.922167 10.262557 8.376012 2.020782 8.911904 1.030791 4.177434 6.953675 5.288949 4.744186 6.572834 6.143381 2.812422 11.076820 11.029980 5.309300 4.343055 7.465693 6.776247 11.793280 10.483273 11.720606 10.816627 10.919109 12.089837 2.746310 0.000000 2.657316 10.276842 8.300440 2.018825 8.945074 1.031775 4.086553 6.885752 5.017270 4.875843 6.347831 6.238987 2.673234 11.178069 10.943859 4.890904 4.680583 7.158460 6.977370 11.779226 10.656610 11.930764 10.805971 10.666390 12.020495 2.745062 1.683969 0.000000 2.1439108 0.2012164 0.1851943 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= 169 169 169 169 169 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 5821 LenP2D= 19228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.69D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 169 169 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -698.481726121235 -697.893313756280 0.588412364955 -698.392851048539 -0.499537292260 -698.624367774723 -0.231516726184 -698.712534272660 -0.088166497937 -698.749186268206 -0.036651995546 -698.754057794420 -0.004871526214 -698.755245364580 -0.001187570160 -698.755339394069 -0.000094029489 -698.755349225126 -0.000009831057 -698.755361030139 -0.000011805013 -698.755358872958 0.000002157182 -698.755361424254 -0.000002551296 -698.755361480646 -0.000000056392 -698.755361489894 -0.000000009248 -698.755361497833 -0.000000007939 -698.755361498467 -0.000000000634 -698.755361498534 -0.000000000067 -698.755361498509 0.000000000025 -698.755361499 19 6.959929988707e+02 -3.461243986703e+03 1.150938434662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.06804224e+00 -5.46982179e-01 -2.29233534e-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 25 26 27 28 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.034597135 0.054987043 0.025194237 0.031627952 0.013519858 0.003951039 -0.014797314 0.018602502 -0.031578850 0.005304584 -0.007436081 -0.004729787 -0.013622862 -0.025344526 0.035605799 -0.007907698 0.004874579 0.006535988 -0.011270437 0.001278797 -0.000687522 0.021965501 0.004621922 -0.000071175 -0.003881338 0.009654070 -0.000891738 -0.002146187 -0.008306560 0.000791456 0.002033116 0.003427849 -0.003026188 0.007099851 -0.005768233 0.003868907 0.021592349 -0.051681043 -0.023070250 -0.001406154 -0.013027815 -0.002367736 -0.008312515 -0.005364053 -0.011372960 -0.001627368 0.000576971 0.000176341 -0.002128332 -0.002515813 0.001233055 0.002910794 0.000790547 -0.001252364 0.003631935 -0.001791742 0.000472730 0.001773756 0.001385006 -0.000004238 -0.003026821 0.002227282 -0.005732260 0.000140939 0.004528010 -0.001165967 -0.000701765 0.003380369 0.003187012 -0.000279042 0.000436797 0.003926047 0.001492205 -0.001981568 0.003439590 0.005569128 0.002257411 0.000462588 -0.000093222 -0.004928505 0.003416077 0.000656080 0.001596925 -0.006309833 0.054987043 0.013473117 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -698.771747643685 -698.771761681546 -0.000014037861 -698.771760935144 0.000000746402 -698.771761838899 -0.000000903755 -698.771761855851 -0.000000016951 -698.771761872797 -0.000000016946 -698.771761873896 -0.000000001099 -698.771761873961 -0.000000000065 -698.771761873985 -0.000000000024 -698.771761874 9 6.955157897400e+02 -3.452836845381e+03 1.147124394470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -18.727296 -14.074389 -14.072576 -14.043255 -14.017385 -14.014749 -9.995296 -9.946030 -9.938953 -9.938928 -9.916781 -9.915409 -9.905714 -9.905175 -9.903248 -0.986644 -0.947547 -0.882696 -0.856369 -0.780455 -0.736067 -0.707725 -0.682367 -0.678245 -0.652395 -0.579934 -0.552696 -0.541650 -0.513784 -0.488515 -0.474314 -0.455179 -0.452212 -0.442543 -0.440582 -0.409705 -0.395105 -0.386115 -0.378762 -0.375499 -0.364308 -0.363041 -0.354792 -0.349523 -0.337017 -0.316594 -0.311694 -0.300689 -0.250663 -0.230245 -0.221652 -0.207939 -0.200757 -0.196350 -0.187510 -0.089572 -0.046738 -0.031735 0.028731 0.055281 0.063784 0.072274 0.086230 0.090253 0.108559 0.112304 0.121457 0.130779 0.131409 0.140469 0.145913 0.150351 0.159412 0.166914 0.172157 0.175989 0.179630 0.190924 0.210032 0.211687 0.221898 0.241301 0.249212 0.261192 0.271366 0.276512 0.278531 0.288039 0.290357 0.299066 0.307923 0.332082 0.336765 0.344746 0.348058 0.359679 0.368652 0.381925 0.388991 0.392242 0.394521 0.407323 0.418857 0.427449 0.432457 0.440522 0.447035 0.474728 0.488037 0.496964 0.501949 0.508603 0.520656 0.531310 0.538233 0.558294 0.587988 0.618095 0.623832 0.634257 0.637251 0.648148 0.650297 0.672000 0.677139 0.701311 0.729714 0.740430 0.775202 0.796804 0.843898 0.855107 0.863374 0.872265 0.886892 0.930562 0.935648 0.957284 0.967060 0.992440 1.007148 1.013201 1.018519 1.046108 1.055808 1.081589 1.084995 1.101936 1.108341 1.150982 1.183047 1.194219 1.235231 1.267762 1.302966 1.339505 1.428098 1.453981 1.477114 1.510427 1.692617 22.271918 22.493384 22.509210 22.545107 22.575423 22.590541 22.659766 22.721078 22.780125 31.341350 31.405499 31.476955 31.494994 31.566209 41.565454 29.117962 22.047641 22.047037 22.046987 22.045424 22.050565 15.956727 15.957605 15.955542 15.957506 15.953985 15.954794 15.954369 15.954480 15.954346 2.073706 2.302547 2.307944 1.983043 1.578303 1.886233 1.826852 1.485001 1.625098 1.782377 1.743633 1.522846 1.698512 1.570092 1.217263 1.581725 1.322291 1.446797 1.114942 1.669567 1.469255 1.285229 1.356736 1.040530 1.198058 1.199467 1.179450 1.863959 1.544154 1.892876 1.857041 1.308950 1.453443 1.446931 1.172100 1.962915 1.841207 2.301097 1.983013 1.707742 1.912536 1.705889 1.729150 1.978729 1.654162 1.512466 1.336423 1.294590 1.443938 1.317170 1.794404 1.745315 1.502210 1.493328 0.932998 1.263623 1.437108 1.346049 1.516973 1.481799 0.702247 1.815271 1.760404 1.000641 1.677100 1.986576 1.402186 2.149898 2.096968 1.398324 1.576474 1.303488 1.805027 1.404233 1.802896 1.350209 2.197239 1.519404 1.577735 1.979894 1.991375 2.027478 1.821101 2.212579 1.722208 1.675013 2.148101 1.917418 2.297063 1.727510 2.559920 1.971376 2.355361 2.153022 1.872424 2.226606 2.423707 2.041942 2.333802 1.968984 2.533405 1.951039 1.989613 3.177549 2.746767 2.102139 2.203845 2.167178 2.139179 2.270969 2.485179 2.254511 2.182434 2.368196 2.422247 2.619587 2.631138 3.055331 2.813738 2.978404 2.923876 2.801941 3.087278 2.871822 2.823603 3.007011 2.494010 2.739191 2.916196 2.737046 2.837643 2.538217 2.839537 2.824613 2.784094 2.720871 2.684511 2.828106 3.374760 3.498115 2.804060 3.550400 3.546265 3.209762 4.111615 5.153731 57.413904 57.393469 57.409801 57.394984 57.407228 57.403542 57.389409 57.398890 57.381922 80.106318 80.092188 80.054697 80.058204 80.050437 105.844608 6.955157897400D+02 PT2126S 2018-02-21T10:41:36.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N N N N C C C C C C C C C H H H H H H H H H H H H H -0.230526 -0.053274 -0.174886 -0.401463 -0.001140 -0.495299 0.322409 0.242787 -0.368921 -0.383048 -0.373510 -0.344612 0.086399 -0.594202 -0.635979 0.260272 0.254268 0.252045 0.256200 0.228716 0.261726 0.231008 0.241286 0.267786 0.225397 0.330201 0.296935 0.299425 0.00000 -14.01475 -9.99530 -9.94603 -9.93895 -9.93893 -9.91678 -9.91541 -9.90571 -9.90518 -9.90325 -0.98664 -0.94755 -0.88270 -0.85637 -0.78045 -0.73607 -0.70773 -0.68237 -0.67824 -0.65240 -0.57993 -0.55270 -0.54165 -0.51378 -0.48852 -0.47431 -0.45518 -0.45221 -0.44254 -0.44058 -0.40970 -0.39511 -0.38612 -0.37876 -0.37550 -0.36431 -0.36304 -0.35479 -0.34952 -0.33702 -0.31659 -0.31169 -0.30069 -0.25066 -0.23025 -0.22165 -0.20794 -0.20076 -0.19635 -0.18751 -0.08957 -0.04674 -0.03173 0.02873 0.05528 0.06378 0.07227 0.08623 0.09025 0.10856 0.11230 0.12146 0.13078 0.13141 0.14047 0.14591 0.15035 0.15941 0.16691 0.17216 0.17599 0.17963 0.19092 0.21003 0.21169 0.22190 0.24130 0.24921 0.26119 0.27137 0.27651 0.27853 0.28804 0.29036 0.29907 0.30792 0.33208 0.33676 0.34475 0.34806 0.35968 0.36865 0.38193 0.38899 0.39224 0.39452 0.40732 0.41886 0.42745 0.43246 0.44052 0.44704 0.47473 0.48804 0.49696 0.50195 0.50860 0.52066 0.53131 0.53823 0.55829 0.58799 0.61809 0.62383 0.63426 0.63725 0.64815 0.65030 0.67200 0.67714 0.70131 0.72971 0.74043 0.77520 0.79680 0.84390 0.85511 0.86337 0.87227 0.88689 0.93056 0.93565 0.95728 0.96706 0.99244 1.00715 1.01320 1.01852 1.04611 1.05581 1.08159 1.08499 1.10194 1.10834 1.15098 1.18305 1.19422 1.23523 1.26776 1.30297 1.33950 1.42810 1.45398 1.47711 1.51043 1.69262 22.27192 22.49338 22.50921 22.54511 22.57542 22.59054 22.65977 22.72108 22.78012 31.34135 31.40550 31.47696 31.49499 31.56621 41.56545 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72730 -14.07439 -14.07258 -14.04325 -14.01739 -14.01475 -9.99530 -9.94603 -9.93895 -9.93893 -9.91678 -9.91541 -9.90571 -9.90518 -9.90325 -0.98664 -0.94755 -0.88270 -0.85637 -0.78045 -0.73607 -0.70773 -0.68237 -0.67824 -0.65240 -0.57993 -0.55270 -0.54165 -0.51378 -0.48852 -0.47431 -0.45518 -0.45221 -0.44254 -0.44058 -0.40970 -0.39511 -0.38612 -0.37876 -0.37550 -0.36431 -0.36304 -0.35479 -0.34952 -0.33702 -0.31659 -0.31169 -0.30069 -0.25066 -0.23025 -0.22165 -0.20794 -0.20076 -0.19635 -0.18751 -0.08957 -0.04674 -0.03173 0.02873 0.05528 0.06378 0.07227 0.08623 0.09025 0.10856 0.11230 0.12146 0.13078 0.13141 0.14047 0.14591 0.15035 0.15941 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13252 0.85920 0.97171 0.85908 1.22580 1.11495 1.03468 0.38181 0.31914 0.38461 1.15927 0.83109 0.83814 0.65162 0.90320 1.03001 1.10593 0.03393 0.18927 0.29937 1.15986 0.83010 0.89047 0.85401 0.92871 1.00164 0.94425 0.09197 0.20132 0.25849 1.15918 0.83119 0.82528 0.71097 0.88353 0.99439 1.20593 0.13292 0.17453 0.48453 1.16009 0.82996 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0.50540 0.23397 0.51179 0.26897 0.49468 0.18210 0.49814 0.20060 0.49612 0.19804 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 25 26 27 28 O N N N N N C C C C C C C C C H H H H H H H H H H H H H -0.283509 -0.041816 -0.160808 -0.402458 -0.025426 -0.503510 0.297168 0.179995 -0.353422 -0.339000 -0.358561 -0.321001 0.132367 -0.599522 -0.617537 0.272895 0.217103 0.246624 0.261322 0.233270 0.260138 0.233452 0.262035 0.260627 0.219240 0.323220 0.301268 0.305845 0.00000 2.38013084e+00 -8.69474150e-01 4.11411554e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0497 -2.2100 1.0457 6.5250 -65.0434 -89.1096 -86.9404 3.7221 -0.6150 -2.9835 15.3211 -8.7452 -6.5759 3.7221 -0.6150 -2.9835 170.3343 12.6758 15.0667 29.2469 -16.0914 27.7427 -7.4990 2.9516 5.0722 -10.4731 -5229.7081 -560.3845 -276.7286 -162.0789 -91.3864 -132.6241 107.5013 -100.2453 118.1345 -1289.4980 -1041.6795 -127.8780 53.0420 -25.6437 -31.2943 0 -698.7717619 7.706E-9 2.851E-5 11.3908617,-6.5018057,-4.889056,2.7673194,-0.4572739,-2.2181481 C01[X(C9H13N5O1)] 2.3801308 -0.8694741 0.4114116 @ -0.000013792 0.000005912 -0.000005395 -0.000080733 -0.000039178 -0.000006486 0.000089330 -0.000029997 0.000042946 -0.000042068 -0.000064698 0.000036930 -0.000011749 0.000028691 0.000005194 -0.000034207 0.000033061 0.000011344 0.000027570 -0.000060674 0.000029477 -0.000027863 0.000027262 -0.000049053 0.000030841 0.000016464 -0.000005235 -0.000050432 0.000010062 -0.000000381 -0.000024432 -0.000016563 -0.000000852 0.000024432 0.000001503 0.000006584 0.000000405 0.000062570 -0.000019010 0.000058352 -0.000045691 0.000012261 0.000013368 0.000067840 -0.000069036 -0.000004587 0.000001924 -0.000004976 0.000008446 -0.000004940 0.000007895 0.000002954 0.000001328 -0.000006929 -0.000002910 0.000000537 0.000001871 -0.000011637 0.000010818 0.000004315 -0.000002520 0.000013273 -0.000002781 -0.000003273 0.000015623 -0.000002620 -0.000008592 0.000000564 0.000015455 0.000005308 -0.000006041 0.000018031 -0.000006747 -0.000010092 0.000001366 0.000030222 0.000012118 -0.000017431 0.000020434 -0.000010482 -0.000001655 0.000013877 -0.000021195 -0.000001827 194.1291999999999 AuxInfo=1/0/N:14,15,9,10,11,12,7,8,13,6,4,3,5,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,15.1/rA:28O1NN2NN2NC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s2s3;s4;;s3;s7;s7;s8s9;s8s10;s1s4s7;s2;s2;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000259129 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H13N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.1291999999999 0 1 AuxInfo=1/0/N:14,15,9,10,11,12,7,8,13,6,4,3,5,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,15.1/rA:28O1NN2NN2NC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s2s3;s4;;s3;s7;s7;s8s9;s8s10;s1s4s7;s2;s2;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28135.inp" -scrdir="/scratch/" chk=000259129-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 000259129 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 16 14 14 14 14 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 14.0030740 14.0030740 14.0030740 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 2 2 2 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 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| 0.000113 0.000036 0.067679 0.017701 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.363595e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 911.4248876189 176 412 176 55 55 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 28 28 28 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 0 0 0 0 194.1291999999999 AuxInfo=1/0/N:14,15,9,10,11,12,7,8,13,6,4,3,5,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,15.1/rA:28O1NN2NN2NC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s2s3;s4;;s3;s7;s7;s8s9;s8s10;s1s4s7;s2;s2;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.642090 0.000000 6.497643 2.234634 0.000000 2.318362 8.448204 6.578841 0.000000 7.374133 1.356860 1.322297 7.097554 0.000000 2.798550 9.870561 7.988324 1.422527 8.519423 0.000000 2.439641 6.320568 4.276235 2.463182 5.012417 3.800496 0.000000 5.126288 3.521374 1.428204 5.161985 2.297663 6.566961 2.852024 0.000000 2.880093 5.927746 3.716339 3.721816 4.751638 4.939996 1.418898 2.455783 0.000000 3.719114 5.538326 3.797140 2.941945 4.182742 4.355900 1.423447 2.452337 2.445433 0.000000 4.278636 4.643980 2.409403 4.897724 3.578032 6.207302 2.453278 1.421904 1.405037 2.818903 0.000000 4.887472 4.137159 2.538430 4.336290 2.780604 5.754364 2.461614 1.426059 2.828919 1.404924 2.453773 0.000000 1.272691 7.815655 5.772679 1.396543 6.498614 2.465578 1.500188 4.350901 2.497485 2.577544 3.801654 3.858469 0.000000 9.737461 1.464834 3.572698 9.277447 2.396629 10.685721 7.346683 4.694072 7.148196 6.366208 5.946901 4.979131 8.809507 0.000000 9.090937 1.472755 2.659745 9.229562 2.478157 10.642347 6.931278 4.087843 6.249887 6.404692 4.860300 5.061437 8.423852 2.563574 0.000000 2.531832 6.826796 4.592581 4.005872 5.722771 5.007933 2.162335 3.455110 1.094668 3.428992 2.183667 3.923255 2.655348 8.109909 6.987325 0.000000 4.060424 6.191455 4.687134 2.669124 4.845860 3.981425 2.193833 3.436869 3.445816 1.096871 3.914880 2.155690 2.827763 6.827253 7.204500 4.341071 0.000000 4.951676 4.697622 2.572305 5.862320 3.882785 7.114394 3.452291 2.165567 2.183422 3.913433 1.094771 3.436684 4.680312 6.109784 4.572590 2.540492 5.009168 0.000000 5.852744 3.788065 2.797252 5.011137 2.494563 6.395779 3.456048 2.179202 3.922590 2.178226 3.441835 1.093827 4.752129 4.338516 4.958964 5.016888 2.488739 4.332563 0.000000 10.431801 2.130169 4.222626 9.926336 3.137619 11.329285 8.030961 5.376771 7.801118 7.070916 6.581978 5.697613 9.490266 1.106626 2.880368 8.740611 7.532246 6.684062 5.070092 0.000000 9.404209 2.084591 3.723637 8.714265 2.408161 10.096458 6.982495 4.570209 6.996752 5.856465 5.935589 4.533764 8.389268 1.100342 3.452661 8.023906 6.166059 6.290690 3.715072 1.797982 0.000000 10.380373 2.129995 4.227131 10.001262 3.140151 11.404710 8.035546 5.380318 7.806977 7.068293 6.588702 5.692922 9.494267 1.106525 2.881233 8.745566 7.514845 6.692957 5.052875 1.796183 1.798026 0.000000 8.763615 2.127278 2.642614 9.120115 2.794587 10.513237 6.740761 3.985018 5.956035 6.345405 4.573367 5.073977 8.205174 3.299308 1.105120 6.615935 7.200072 4.179161 5.110919 3.831153 4.095868 3.394678 0.000000 8.852133 2.128577 2.661302 9.063259 2.804680 10.456973 6.761855 4.006315 5.978020 6.370817 4.594252 5.100059 8.227285 3.288822 1.105383 6.640245 7.237977 4.197894 5.143129 3.373624 4.089195 3.822339 1.777020 0.000000 10.189090 2.101231 3.736875 10.284980 3.360276 11.702031 8.013079 5.163316 7.351044 7.430875 5.961276 6.062266 9.508853 2.598002 1.101299 8.082860 8.182365 5.646383 5.849519 2.661125 3.659485 2.650618 1.809577 1.809369 0.000000 3.237547 8.059443 6.355644 1.019569 6.711406 2.071264 2.657156 4.991453 4.011232 2.652213 4.988193 3.978575 2.121677 8.771315 8.956527 4.507442 2.130401 6.016559 4.487470 9.375915 8.133684 9.535253 8.955181 8.809714 9.976782 0.000000 2.922167 10.262557 8.376011 2.020782 8.911903 1.030791 4.177433 6.953675 5.288948 4.744186 6.572834 6.143380 2.812422 11.076820 11.029980 5.309300 4.343054 7.465693 6.776247 11.793280 10.483273 11.720605 10.816627 10.919108 12.089837 2.746310 0.000000 2.657316 10.276842 8.300440 2.018825 8.945074 1.031775 4.086553 6.885752 5.017271 4.875844 6.347832 6.238987 2.673234 11.178069 10.943859 4.890904 4.680583 7.158461 6.977370 11.779227 10.656610 11.930764 10.805971 10.666390 12.020495 2.745062 1.683969 0.000000 C9H13N5O 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 0 0 0 0 194.1291999999999 AuxInfo=1/0/N:14,15,9,10,11,12,7,8,13,6,4,3,5,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,15.1/rA:28O1NN2NN2NC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s2s3;s4;;s3;s7;s7;s8s9;s8s10;s1s4s7;s2;s2;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1439107 0.2012164 0.1851943 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= 6786 NPrTT= 34807 LenC2= 5821 LenP2D= 19228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.69D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 169 169 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -698.479952149013 -697.794497319624 0.685454829389 -698.315992269078 -0.521494949453 -698.573525305562 -0.257533036485 -698.737816277861 -0.164290972298 -698.759283552982 -0.021467275121 -698.770017619266 -0.010734066284 -698.771518689584 -0.001501070318 -698.771642807559 -0.000124117975 -698.771660423279 -0.000017615720 -698.771768964034 -0.000108540755 -698.771766729311 0.000002234723 -698.771769378992 -0.000002649681 -698.771769421503 -0.000000042511 -698.771769459418 -0.000000037915 -698.771769468319 -0.000000008901 -698.771769469089 -0.000000000770 -698.771769469138 -0.000000000049 -698.771769469133 0.000000000005 -698.771769469 19 6.955157741934e+02 -3.452836713205e+03 1.147124281923e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094573. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.65D-15 1.15D-09 XBig12= 1.05D+03 2.91D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.65D-15 1.15D-09 XBig12= 3.94D+02 4.15D+00. 84 vectors produced by pass 2 Test12= 7.65D-15 1.15D-09 XBig12= 1.17D+00 1.41D-01. 84 vectors produced by pass 3 Test12= 7.65D-15 1.15D-09 XBig12= 6.53D-04 3.47D-03. 61 vectors produced by pass 4 Test12= 7.65D-15 1.15D-09 XBig12= 9.90D-08 3.24D-05. 8 vectors produced by pass 5 Test12= 7.65D-15 1.15D-09 XBig12= 7.64D-12 2.86D-07. 2 vectors produced by pass 6 Test12= 7.65D-15 1.15D-09 XBig12= 1.50D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 407 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.706 8.205 131.888 -1.869 1.873 69.703 571.452 53.718 285.746 -5.893 1.639 107.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1166.400S 2018-02-21T10:46:36.000+01:00 -18.72730 -14.07439 -14.07257 -14.04326 -14.01739 -14.01475 -9.99530 -9.94603 -9.93895 -9.93892 -9.91678 -9.91541 -9.90572 -9.90518 -9.90325 -0.98664 -0.94755 -0.88270 -0.85637 -0.78046 -0.73607 -0.70773 -0.68237 -0.67825 -0.65240 -0.57994 -0.55270 -0.54165 -0.51378 -0.48852 -0.47431 -0.45518 -0.45221 -0.44254 -0.44058 -0.40971 -0.39511 -0.38612 -0.37876 -0.37550 -0.36431 -0.36304 -0.35479 -0.34952 -0.33702 -0.31659 -0.31170 -0.30069 -0.25066 -0.23025 -0.22166 -0.20794 -0.20076 -0.19635 -0.18751 -0.08957 -0.04674 -0.03173 0.02873 0.05528 0.06379 0.07228 0.08623 0.09025 0.10856 0.11230 0.12146 0.13078 0.13142 0.14047 0.14591 0.15035 0.15940 0.16690 0.17216 0.17601 0.17962 0.19091 0.21000 0.21169 0.22190 0.24130 0.24921 0.26119 0.27134 0.27651 0.27855 0.28803 0.29037 0.29906 0.30791 0.33208 0.33674 0.34473 0.34806 0.35967 0.36864 0.38194 0.38900 0.39227 0.39451 0.40731 0.41886 0.42744 0.43248 0.44052 0.44703 0.47473 0.48805 0.49697 0.50196 0.50860 0.52067 0.53131 0.53823 0.55830 0.58798 0.61810 0.62385 0.63426 0.63723 0.64816 0.65028 0.67200 0.67717 0.70132 0.72974 0.74043 0.77521 0.79680 0.84390 0.85511 0.86337 0.87225 0.88689 0.93056 0.93565 0.95728 0.96705 0.99244 1.00715 1.01320 1.01851 1.04611 1.05581 1.08158 1.08500 1.10192 1.10835 1.15100 1.18303 1.19420 1.23521 1.26777 1.30296 1.33948 1.42810 1.45399 1.47710 1.51043 1.69263 22.27192 22.49338 22.50921 22.54511 22.57542 22.59054 22.65976 22.72107 22.78012 31.34135 31.40550 31.47695 31.49500 31.56621 41.56545 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 25 26 27 28 O N N N N N C C C C C C C C C H H H H H H H H H H H H H -0.283509 -0.041749 -0.160845 -0.402436 -0.025412 -0.503520 0.297121 0.180037 -0.353411 -0.339010 -0.358630 -0.320978 0.132349 -0.599578 -0.617514 0.272882 0.217139 0.246645 0.261309 0.233276 0.260144 0.233460 0.262034 0.260612 0.219242 0.323231 0.301261 0.305851 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N N N N C C C C C C C C C -0.283509 -0.041749 -0.160845 -0.079205 -0.025412 0.103591 0.297121 0.180037 -0.080529 -0.121871 -0.111985 -0.059668 0.132349 0.127302 0.124374 0.00000 -2.36333416e+00 -9.85900564e-01 1.83340862e-01 3.05706073e+02 8.20461629e+00 1.31887749e+02 -1.86865297e+00 1.87262645e+00 6.97029223e+01 -7.7936 -0.0009 0.0004 0.0004 2.7724 6.1545 26.8161 41.5041 54.8188 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 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|A|A|A|A|A|A|A|A|A|A|A|A 26.7761 41.4469 54.8041 75.5569 85.5130 108.6016 121.4803 144.5667 153.5683 195.4087 219.8115 241.4149 270.7792 318.3826 347.0956 374.4112 383.8712 411.0193 456.9814 482.5340 524.5976 548.2298 563.9995 632.2679 674.5257 692.8999 768.6041 791.0086 810.0387 841.8726 862.9437 873.6868 899.4710 973.0411 994.8767 1001.4690 1037.3655 1054.0602 1064.4665 1084.0829 1114.7396 1127.6070 1164.3857 1195.5631 1211.8969 1277.4478 1284.4962 1288.1349 1305.6384 1331.3530 1338.8508 1370.6834 1417.2936 1420.4100 1439.7451 1440.4786 1441.4738 1468.7251 1480.8645 1489.1306 1493.9344 1557.2495 1595.1574 1612.3815 1682.2584 2970.1638 2986.9514 3045.3016 3065.1049 3118.0162 3121.8747 3123.1338 3148.7291 3166.6150 3170.2149 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