Gaussian 09 GINC-KIMIK2074 CBGUSER 000282400 EM64L-G09RevD.01 24-Apr-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 130.0804 0 1 AuxInfo=1/0/N:9,10,5,6,7,4,8,3,1,2/E:(1,2)/CRV:7.3,10.1/rA:23OO1NCCCCC3CCHHHHHHHHHHHHH/rB:;;s3;s4;s3s5;s3;s1s2s4;s7;s7;s4;s5;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21045.inp" -scrdir="/scratch/" chk=000282400.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 000282400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 9 10 10 10 8 23 8 4 6 7 5 8 11 6 12 13 14 15 9 10 16 17 18 19 20 21 22 1.3812 0.9928 1.205 1.5143 1.5161 1.4989 1.5493 1.5137 1.1111 1.5469 1.0939 1.1007 1.103 1.0986 1.5341 1.5334 1.1225 1.0952 1.099 1.0941 1.099 1.0934 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 6 3 3 3 5 5 8 4 4 4 6 6 12 3 3 3 5 5 14 3 3 3 9 9 10 1 1 2 7 7 7 17 17 18 7 7 7 20 20 21 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 23 6 7 7 5 8 11 8 11 11 6 12 13 12 13 13 5 14 15 14 15 15 9 10 16 10 16 16 2 4 4 17 18 19 18 19 19 20 21 22 21 22 22 112.7374 90.4864 115.7164 117.3161 90.4282 109.0218 116.4519 114.8207 114.9415 109.9921 88.0547 114.9684 114.4499 115.7978 114.5774 108.1557 90.449 109.9112 116.3923 115.3799 114.9207 108.9185 108.3484 107.873 111.6541 111.0448 108.8897 109.0419 119.7309 109.0366 131.1851 110.9447 111.0644 112.2344 107.3633 107.7552 107.2559 112.0872 111.3271 111.1289 108.0785 106.0849 107.8885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D56 D57 D58 D59 D60 D61 D62 23 23 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 8 8 8 11 11 11 3 3 5 5 11 11 4 4 4 12 12 12 13 13 13 3 3 3 10 10 10 16 16 16 3 3 3 9 9 9 16 16 16 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 4 5 8 11 5 8 11 5 14 15 5 14 15 9 10 16 9 10 16 6 12 13 6 12 13 6 12 13 1 2 1 2 1 2 3 14 15 3 14 15 3 14 15 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 4.4267 -177.8055 5.8247 122.3514 -112.5174 126.719 -116.7542 8.377 -5.8336 -123.1383 112.4798 -125.3571 117.3383 -7.0437 -168.2378 71.4663 -48.3262 -63.2057 176.4984 56.7059 -5.7114 -123.3908 110.502 -116.9693 125.3513 -0.7559 113.9419 -3.7375 -129.8447 93.3409 -89.2349 -166.9782 10.446 -35.4745 141.9497 5.7044 118.0798 -113.8869 122.6213 -125.0033 3.0301 -110.3907 1.9847 130.0181 -170.948 -51.6176 68.4398 -52.6496 66.6809 -173.2618 67.4253 -173.2442 -53.1869 -55.4193 -176.6143 63.0947 -174.0048 64.8002 -55.4909 66.0107 -55.1842 -175.4753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3626 LenP2D= 12928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.33D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00256 0.00315 0.00349 0.00811 0.01940 0.02220 0.02573 0.03668 0.04149 0.04172 0.04261 0.04499 0.04744 0.05096 0.05449 0.05484 0.05488 0.05641 0.05648 0.05976 0.06091 0.06820 0.07411 0.07467 0.08541 0.10939 0.12273 0.15408 0.15903 0.15975 0.16004 0.16014 0.16085 0.16257 0.17889 0.18047 0.20196 0.22956 0.25770 0.26024 0.26281 0.29025 0.29170 0.29745 0.30347 0.31199 0.31313 0.32445 0.33353 0.33517 0.33742 0.33783 0.33803 0.33877 0.34168 0.34328 0.34405 0.34415 0.34952 0.47968 0.48870 0.90736 RFO step: Lambda=-1.27690879D-07. 1 2 3 0.00105224 0.00000164 0.00000000 0.00000112 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 D56 D57 D58 D59 D60 D61 D62 2.65812 1.88286 2.35858 2.87329 2.86359 2.81102 2.95157 2.87317 2.09907 2.94887 2.07769 2.08007 2.08334 2.10494 2.91423 2.91299 2.12328 2.08819 2.08758 2.08877 2.08647 2.08846 2.08850 1.90632 1.57456 2.06415 2.05864 1.55046 2.00428 1.97418 2.02328 1.97916 1.91217 1.51966 2.02824 1.94267 2.04434 1.96957 1.92852 1.55461 1.99737 1.96877 2.05307 1.95840 1.91116 1.89700 1.92266 1.91573 1.94486 1.89120 1.89208 2.12685 1.94663 2.20966 1.92536 1.91896 1.94864 1.89777 1.88306 1.88877 1.95104 1.92222 1.91798 1.88685 1.88893 1.89555 0.02486 -3.12574 0.29152 2.35437 -1.71622 2.42588 -1.79445 0.41815 -0.29177 -2.38865 1.69411 -2.43077 1.75553 -0.44489 -2.99295 1.15478 -0.92737 -1.12777 3.01996 0.93780 -0.28323 -2.35899 1.69620 -2.32892 1.87850 -0.34949 1.71990 -0.35587 -2.58386 1.88705 -1.26408 -2.62390 0.50815 -0.35692 2.77513 0.28419 2.33142 -1.71131 2.34506 -1.89090 0.34956 -1.66911 0.37811 2.61858 3.12199 -1.06829 1.02830 -1.03925 1.05365 -3.13295 1.04100 3.13390 -1.05270 -1.04298 -3.14091 1.05471 3.13324 1.03531 -1.05226 1.05351 -1.04441 -3.13198 -0.00010 -0.00003 0.00012 -0.00003 0.00001 -0.00004 0.00006 -0.00005 -0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00005 0.00002 -0.00006 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00003 -0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00003 0.00017 -0.00009 0.00005 -0.00005 0.00025 -0.00018 -0.00010 0.00015 0.00005 -0.00016 0.00001 -0.00006 0.00011 0.00000 0.00000 -0.00002 -0.00004 0.00001 0.00002 -0.00002 -0.00003 -0.00034 0.00016 0.00015 -0.00005 0.00000 -0.00027 0.00026 -0.00001 -0.00016 0.00015 0.00001 -0.00029 0.00029 -0.00046 0.00033 0.00012 -0.00001 0.00006 -0.00013 0.00019 -0.00025 0.00010 -0.00006 0.00025 0.00004 -0.00004 -0.00009 -0.00011 -0.00010 0.00019 -0.00009 0.00005 0.00004 -0.00014 0.00011 0.00003 -0.00008 0.00007 -0.00014 0.00013 -0.00005 -0.00005 0.00003 0.00000 -0.00081 -0.00025 -0.00033 -0.00012 -0.00016 -0.00024 -0.00003 0.00024 0.00002 -0.00006 -0.00002 -0.00024 -0.00032 -0.00039 -0.00047 -0.00051 -0.00011 -0.00019 -0.00023 0.00026 0.00083 0.00065 0.00057 0.00114 0.00096 0.00051 0.00109 0.00091 0.00229 0.00144 0.00212 0.00127 0.00203 0.00117 -0.00027 -0.00016 -0.00008 -0.00070 -0.00059 -0.00051 -0.00063 -0.00051 -0.00043 -0.00088 -0.00069 -0.00086 -0.00064 -0.00045 -0.00061 -0.00085 -0.00066 -0.00082 0.00022 0.00032 0.00028 0.00015 0.00025 0.00022 0.00035 0.00045 0.00042 -0.00018 -0.00006 -0.00001 -0.00022 -0.00016 -0.00017 0.00017 -0.00008 0.00004 0.00006 -0.00003 0.00008 -0.00004 0.00010 0.00004 -0.00007 0.00002 -0.00001 0.00001 0.00004 0.00006 0.00002 0.00002 0.00020 0.00016 0.00002 0.00020 -0.00008 0.00010 0.00002 -0.00004 -0.00028 0.00021 -0.00004 0.00002 -0.00006 0.00006 0.00004 -0.00002 -0.00006 0.00012 0.00000 0.00007 -0.00011 -0.00002 0.00008 -0.00006 -0.00007 0.00010 -0.00002 -0.00003 0.00022 -0.00010 -0.00012 -0.00005 0.00008 0.00004 -0.00001 -0.00001 -0.00005 0.00005 0.00008 0.00010 -0.00002 -0.00016 -0.00006 0.00032 0.00017 0.00003 -0.00003 0.00037 0.00038 0.00032 0.00072 -0.00004 -0.00012 -0.00019 -0.00024 -0.00032 -0.00039 -0.00021 -0.00035 -0.00023 0.00017 0.00003 0.00015 -0.00001 -0.00006 0.00001 -0.00007 -0.00012 -0.00005 -0.00007 -0.00012 -0.00005 0.00114 0.00098 0.00107 0.00092 0.00084 0.00069 0.00000 0.00013 0.00005 0.00002 0.00014 0.00006 0.00008 0.00021 0.00013 0.00013 0.00013 0.00015 0.00017 0.00018 0.00020 0.00018 0.00019 0.00021 0.00006 0.00000 -0.00004 -0.00007 -0.00013 -0.00017 -0.00008 -0.00014 -0.00018 -0.00015 -0.00003 0.00017 -0.00031 -0.00010 -0.00021 0.00042 -0.00026 -0.00006 0.00021 0.00002 -0.00008 -0.00003 0.00005 0.00015 -0.00007 0.00001 -0.00004 -0.00003 0.00005 0.00008 0.00000 -0.00001 -0.00015 0.00032 0.00017 0.00015 -0.00008 -0.00017 0.00028 -0.00005 -0.00044 0.00036 -0.00004 -0.00027 0.00023 -0.00040 0.00038 0.00010 -0.00007 0.00018 -0.00013 0.00026 -0.00036 0.00008 0.00002 0.00019 -0.00003 0.00006 -0.00011 -0.00014 0.00012 0.00009 -0.00021 0.00000 0.00012 -0.00011 0.00010 0.00002 -0.00013 0.00012 -0.00005 0.00023 -0.00007 -0.00021 -0.00003 0.00032 -0.00063 -0.00022 -0.00036 0.00025 0.00022 0.00008 0.00069 0.00020 -0.00010 -0.00026 -0.00026 -0.00056 -0.00071 -0.00061 -0.00082 -0.00075 0.00006 -0.00016 -0.00009 0.00025 0.00078 0.00066 0.00050 0.00103 0.00091 0.00044 0.00097 0.00085 0.00343 0.00242 0.00320 0.00219 0.00287 0.00186 -0.00027 -0.00003 -0.00003 -0.00068 -0.00045 -0.00045 -0.00054 -0.00031 -0.00031 -0.00076 -0.00056 -0.00071 -0.00046 -0.00027 -0.00042 -0.00067 -0.00047 -0.00062 0.00028 0.00032 0.00024 0.00008 0.00012 0.00005 0.00027 0.00031 0.00023 2.65796 1.88283 2.35874 2.87298 2.86349 2.81080 2.95200 2.87291 2.09901 2.94908 2.07771 2.07999 2.08332 2.10499 2.91439 2.91292 2.12330 2.08816 2.08755 2.08882 2.08656 2.08846 2.08848 1.90618 1.57488 2.06432 2.05878 1.55038 2.00411 1.97446 2.02323 1.97872 1.91254 1.51962 2.02797 1.94290 2.04394 1.96995 1.92862 1.55453 1.99755 1.96864 2.05333 1.95804 1.91124 1.89702 1.92286 1.91569 1.94492 1.89109 1.89195 2.12696 1.94672 2.20945 1.92536 1.91907 1.94853 1.89787 1.88308 1.88865 1.95115 1.92216 1.91822 1.88678 1.88872 1.89553 0.02518 -3.12638 0.29130 2.35402 -1.71597 2.42610 -1.79436 0.41884 -0.29157 -2.38876 1.69385 -2.43103 1.75497 -0.44561 -2.99356 1.15396 -0.92812 -1.12772 3.01980 0.93772 -0.28298 -2.35822 1.69687 -2.32843 1.87953 -0.34858 1.72033 -0.35490 -2.58300 1.89047 -1.26167 -2.62070 0.51034 -0.35406 2.77699 0.28393 2.33138 -1.71134 2.34438 -1.89135 0.34911 -1.66965 0.37780 2.61827 3.12124 -1.06885 1.02759 -1.03971 1.05338 -3.13336 1.04033 3.13343 -1.05332 -1.04270 -3.14058 1.05495 3.13332 1.03544 -1.05221 1.05378 -1.04410 -3.13175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000022 0.004942 0.001053 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.394051e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 9 10 10 10 8 23 8 4 6 7 5 8 11 6 12 13 14 15 9 10 16 17 18 19 20 21 22 1.4066 0.9964 1.2481 1.5205 1.5153 1.4875 1.5619 1.5204 1.1108 1.5605 1.0995 1.1007 1.1025 1.1139 1.5421 1.5415 1.1236 1.105 1.1047 1.1053 1.1041 1.1052 1.1052 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 4 4 6 3 3 3 5 5 8 4 4 4 6 6 12 3 3 3 5 5 14 3 3 3 9 9 10 1 1 2 7 7 7 17 17 18 7 7 7 20 20 21 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 23 6 7 7 5 8 11 8 11 11 6 12 13 12 13 13 5 14 15 14 15 15 9 10 16 10 16 16 2 4 4 17 18 19 18 19 19 20 21 22 21 22 22 109.2242 90.2156 118.2668 117.9512 88.8346 114.837 113.1122 115.9252 113.3975 109.5594 87.0701 116.2096 111.3066 117.1323 112.848 110.4962 89.0724 114.441 112.8022 117.6321 112.2082 109.5014 108.69 110.1606 109.763 111.4325 108.3579 108.4083 121.8593 111.5339 126.6044 110.3152 109.9481 111.6487 108.7341 107.8914 108.2188 111.7861 110.135 109.8924 108.1083 108.2276 108.6072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D56 D57 D58 D59 D60 D61 23 23 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 8 8 8 11 11 11 3 3 5 5 11 11 4 4 4 12 12 12 13 13 13 3 3 3 10 10 10 16 16 16 3 3 3 9 9 9 16 16 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 4 5 8 11 5 8 11 5 14 15 5 14 15 9 10 16 9 10 16 6 12 13 6 12 13 6 12 13 1 2 1 2 1 2 3 14 15 3 14 15 3 14 15 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 1.4246 -179.0919 16.7027 134.8956 -98.3321 138.9929 -102.8142 23.9581 -16.7172 -136.8598 97.0652 -139.2728 100.5846 -25.4904 -171.4834 66.1642 -53.1346 -64.6166 173.031 53.7322 -16.2278 -135.1604 97.1853 -133.4374 107.63 -20.0243 98.5429 -20.3897 -148.044 108.1198 -72.4267 -150.3385 29.115 -20.4503 159.0032 16.283 133.5804 -98.0506 134.3621 -108.3406 20.0285 -95.633 21.6644 150.0334 178.8769 -61.2087 58.9171 -59.5448 60.3696 -179.5047 59.6447 179.5591 -60.3152 -59.7585 -179.9607 60.4303 179.5212 59.3191 -60.29 60.3617 -59.8404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.0804 AuxInfo=1/0/N:9,10,5,6,7,4,8,3,1,2/E:(1,2)/CRV:7.3,10.1/rA:23OO1NCCCCC3CCHHHHHHHHHHHHH/rB:;;s3;s4;s3s5;s3;s1s2s4;s7;s7;s4;s5;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.238400 0.000000 3.164252 3.268208 0.000000 2.358568 2.479017 1.514254 0.000000 3.754405 3.006443 2.174475 1.549292 0.000000 4.322018 3.776320 1.516118 2.151874 1.546921 0.000000 3.773521 4.550256 1.498926 2.551376 3.385524 2.575099 0.000000 1.381183 1.204994 2.465447 1.513709 2.580802 3.278816 3.560437 0.000000 5.112370 5.612534 2.459243 3.851595 4.329496 3.055460 1.534072 4.795644 0.000000 3.236430 4.634186 2.451299 3.102308 4.377974 3.869427 1.533386 3.584679 2.528652 0.000000 2.463595 3.259513 2.241996 1.111134 2.255391 2.920966 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13231 0.85944 0.94992 0.87725 1.17666 1.06643 1.22329 0.40478 0.27211 0.46465 1.13245 0.85922 0.97575 0.82359 1.10012 1.25618 1.05607 0.30935 0.40784 0.27662 1.15964 0.83053 0.85034 0.80908 0.87445 0.91609 1.15360 0.09251 0.10677 0.31502 1.17435 0.81402 0.73999 0.57878 0.81269 0.89398 0.89797 0.02708 0.07577 0.18758 1.17424 0.81424 0.72635 0.64259 0.88465 0.86046 0.93342 0.13097 0.11981 0.23599 1.17435 0.81423 0.74055 0.60677 0.90361 0.77467 0.94357 0.12190 0.07591 0.24561 1.17442 0.81414 0.73904 0.52731 0.83137 0.85270 0.88928 0.00796 0.02839 0.12473 1.17464 0.81387 0.81784 0.19123 0.84671 0.79302 0.81220 0.12919 0.08573 0.14141 1.17422 0.81428 0.72698 0.68967 0.88400 0.92481 0.91510 0.16418 0.21421 0.21439 1.17422 0.81428 0.72586 0.69276 0.93267 0.86514 0.92880 0.22130 0.13663 0.23904 0.51095 0.23291 0.51798 0.24043 0.51059 0.22833 0.51740 0.24885 0.51817 0.27601 0.51441 0.30359 0.51317 0.27112 0.51006 0.25799 0.51729 0.26655 0.51130 0.22456 0.51511 0.28182 0.51109 0.26814 0.47340 0.15295 -1.1928 0.2922 1.8921 2.2557 -60.6022 -57.0960 -62.6415 5.2835 1.6743 -3.5599 -0.4889 3.0172 -2.5283 5.2835 1.6743 -3.5599 22.3125 4.0382 -1.3765 14.8872 21.0725 4.9422 3.6854 1.4056 -5.3501 -8.6087 -1189.1547 -681.3091 -182.4573 102.5999 40.7667 62.9492 -10.0040 38.4265 -7.5083 -276.7595 -245.8473 -140.8673 -20.1880 -2.0278 18.8698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:9,10,5,6,7,4,8,3,1,2/E:(1,2)/CRV:7.3,10.1/rA:23OO1NCCCCC3CCHHHHHHHHHHHHH/rB:;;s3;s4;s3s5;s3;s1s2s4;s7;s7;s4;s5;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321566 0.000000 3.449147 3.240710 0.000000 2.420789 2.476391 1.520478 0.000000 3.778313 3.034091 2.157499 1.561905 0.000000 4.525718 3.929490 1.515347 2.150690 1.560476 0.000000 3.971744 4.418069 1.487527 2.582019 3.471714 2.573346 0.000000 1.406615 1.248105 2.562339 1.520417 2.612984 3.440637 3.552774 0.000000 5.398149 5.487447 2.461941 3.885400 4.399608 3.081566 1.542145 4.837939 0.000000 3.460186 4.399403 2.483848 3.134084 4.437697 3.896013 1.541488 3.512208 2.547878 0.000000 2.458138 3.317953 2.207168 1.110779 2.247507 2.763847 2.719294 2.162475 4.174096 3.166684 0.000000 4.294096 3.806661 3.078481 2.272718 1.099466 2.282276 4.199837 3.319035 5.166247 5.201452 2.513996 0.000000 4.018675 2.612343 2.735148 2.213718 1.100727 2.231721 4.194447 2.680562 4.999336 5.028325 3.104694 1.807740 0.000000 5.343831 4.358944 2.212270 3.074995 2.290477 1.102458 3.215673 4.140917 3.253638 4.533575 3.825026 3.022280 2.527315 0.000000 5.113438 4.880735 2.201212 2.750188 2.233789 1.113887 2.708744 4.215616 3.121978 4.174617 2.959049 2.507918 3.115709 1.809988 0.000000 4.272487 5.028618 2.146039 2.812050 3.616727 2.807121 1.123594 4.005526 2.175347 2.175439 2.533250 4.074391 4.540508 3.629162 2.520448 0.000000 6.026524 6.404657 3.427994 4.738345 5.374738 4.082856 2.186910 5.666974 1.105025 2.796579 4.841936 6.064839 6.045238 4.304979 3.940095 2.508199 0.000000 5.529005 5.320698 2.719157 4.201404 4.703162 3.454677 2.181973 4.886863 1.104699 2.797448 4.707910 5.613372 5.081836 3.383372 3.789215 3.097801 1.795988 0.000000 6.008568 5.873423 2.726641 4.130221 4.256099 2.752254 2.204009 5.277921 1.105331 3.518337 4.443720 4.916693 4.871856 2.735584 2.590124 2.532793 1.786984 1.790429 0.000000 2.570270 4.002338 2.762247 2.830088 4.326044 4.166403 2.204225 2.973453 3.518429 1.104114 2.655843 4.982930 4.925031 4.962816 4.464234 2.534700 3.812241 3.814977 4.379571 0.000000 4.346571 5.485799 3.442629 4.134615 5.406067 4.735979 2.184136 4.568811 2.791887 1.105166 3.992243 6.095325 6.069116 5.351386 4.828458 2.507035 2.585096 3.148121 3.808194 1.788572 0.000000 3.621454 4.168067 2.739267 3.505841 4.739757 4.208870 2.181044 3.553370 2.795982 1.105185 3.827157 5.646787 5.111166 4.645722 4.708490 3.097729 3.151423 2.590673 3.814123 1.789936 1.795071 0.000000 0.996366 2.396576 4.247028 3.286774 4.527762 5.339635 4.804943 1.973384 6.156709 4.133733 3.437302 5.066231 4.575119 6.066845 6.015185 5.202289 6.783157 6.156687 6.815971 3.268753 4.987931 4.091203 0.000000 1.8283825 1.0082061 0.7424400 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3620 LenP2D= 12886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.03D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -478.824961306199 -478.916499875511 -0.091538569312 -479.000173781384 -0.083673905873 -478.371605692326 0.628568089058 -479.019866613073 -0.648260920747 -479.087096990534 -0.067230377460 -479.089081517126 -0.001984526592 -479.089218378653 -0.000136861527 -479.089239389229 -0.000021010576 -479.089241269177 -0.000001879949 -479.089278507880 -0.000037238703 -479.089278582872 -0.000000074992 -479.089278586122 -0.000000003250 -479.089278645919 -0.000000059798 -479.089278649448 -0.000000003528 -479.089278649497 -0.000000000049 -479.089278649504 -0.000000000007 -479.089278650 17 4.772188484612e+02 -2.256620988936e+03 7.315146175772e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.69301300e-01 1.14964706e-01 7.44419752e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003274227 0.026513392 0.011938364 0.032568607 -0.042064659 -0.047778216 -0.012738606 0.004101150 0.011991365 0.006918029 -0.005314740 -0.002648019 0.006047464 -0.006996481 0.000119561 -0.000928087 -0.002961668 -0.013263498 0.003324240 0.001437283 -0.009785149 -0.020170653 0.027116323 0.043105299 -0.001226219 0.000161153 -0.001770639 0.003850749 0.002902953 0.001689107 -0.002252250 0.000434004 -0.003226959 -0.001098558 -0.000979872 0.004566510 0.000878470 0.002076740 -0.001558311 -0.001265422 -0.003865082 0.000987246 -0.004461020 0.001282439 0.005183383 0.001763413 -0.001508186 -0.000923005 -0.004096024 0.004133010 0.003608526 0.003359446 0.001396564 -0.003446064 -0.002752764 -0.006777495 0.001933247 0.001904691 -0.000446855 0.002611142 -0.006029546 0.004021121 0.004377761 -0.001188422 -0.001444521 -0.005193635 0.000866687 -0.003216572 -0.002518017 0.047778216 0.012136852 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -479.098471947234 -479.098610256104 -0.000138308870 -479.098610597158 -0.000000341054 -479.098610911329 -0.000000314170 -479.098687416135 -0.000076504806 -479.098687061364 0.000000354771 -479.098687571780 -0.000000510415 -479.098687580459 -0.000000008679 -479.098687597106 -0.000000016647 -479.098687597647 -0.000000000541 -479.098687597654 -0.000000000007 -479.098687597651 0.000000000003 -479.098687598 12 4.768112819382e+02 -2.243356568865e+03 7.250849274847e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.813180 -18.768493 -13.994257 -10.035527 -9.945453 -9.928649 -9.923150 -9.904683 -9.881997 -9.877620 -1.017007 -0.937469 -0.862393 -0.727320 -0.661632 -0.636515 -0.612925 -0.566401 -0.526109 -0.489140 -0.465559 -0.444559 -0.414779 -0.411074 -0.397374 -0.381448 -0.369365 -0.354695 -0.345072 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13239 0.85935 0.95496 0.89230 1.14411 1.08768 1.20747 0.37952 0.32067 0.44866 1.13255 0.85914 0.97989 0.84548 1.12916 1.20147 1.04251 0.35966 0.41540 0.25172 1.15961 0.83059 0.84619 0.80938 0.86787 0.89823 1.18465 0.08800 0.07551 0.34132 1.17437 0.81406 0.73859 0.58489 0.80671 0.88392 0.90489 0.02414 0.06396 0.16435 1.17429 0.81423 0.72759 0.65211 0.86747 0.84714 0.94543 0.11151 0.12745 0.25269 1.17438 0.81422 0.73901 0.61888 0.88956 0.78204 0.93632 0.11034 0.08626 0.23246 1.17442 0.81417 0.73836 0.53123 0.83312 0.84233 0.89553 0.01381 0.02686 0.14924 1.17473 0.81388 0.81737 0.23285 0.83084 0.76983 0.81052 0.13723 0.11049 0.10987 1.17425 0.81430 0.72583 0.69769 0.87640 0.91942 0.91231 0.15647 0.21490 0.21035 1.17424 0.81430 0.72465 0.69981 0.92264 0.86390 0.92606 0.21037 0.13724 0.23444 0.51134 0.24981 0.51553 0.24239 0.50930 0.23432 0.51799 0.24909 0.51244 0.29823 0.51424 0.30799 0.50960 0.28167 0.50819 0.26527 0.51297 0.26423 0.51069 0.24148 0.50981 0.28541 0.50807 0.27161 0.47322 0.15014 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 O O N C C C C C C C H H H H H H H H H H H H H -0.427107 -0.216982 -0.101357 -0.159866 -0.519912 -0.383482 -0.019064 0.192397 -0.701930 -0.707664 0.238852 0.242077 0.256378 0.232927 0.189333 0.177770 0.208724 0.226546 0.222801 0.247821 0.204779 0.220318 0.376641 0.00000 -3.72794344e-01 9.06725503e-02 8.45420259e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9475 0.2305 2.1488 2.3598 -58.5675 -56.3943 -65.1218 4.0404 2.2818 -2.9127 1.4604 3.6336 -5.0940 4.0404 2.2818 -2.9127 32.8695 1.2427 -1.1919 16.4768 19.1306 6.1490 -0.4828 -1.5213 -5.1063 -6.2556 -1182.5335 -688.6749 -195.6239 84.9015 27.2443 44.8303 -1.0953 23.1264 -5.8600 -275.8991 -262.3364 -145.5626 -8.6460 -2.4585 6.1991 0 -479.0986876 7.015E-9 4.75E-5 1.0857707,2.7014652,-3.7872359,3.0039542,1.6964422,-2.1655062 C01 [X(C7H13N1O2)] -0.3727943 0.0906726 0.8454203 @ 0.000005521 -0.000087652 -0.000025739 0.000051680 -0.000096745 -0.000083980 0.000025101 -0.000011152 0.000100378 0.000043493 0.000134744 -0.000017352 0.000044551 -0.000071844 -0.000028613 -0.000055019 -0.000003078 -0.000085360 0.000075840 0.000009542 -0.000035799 -0.000105663 0.000192613 0.000092536 -0.000030469 0.000026659 -0.000015773 -0.000050174 -0.000047721 0.000011962 -0.000007257 -0.000044519 0.000001785 -0.000019369 0.000002630 0.000013966 0.000006735 -0.000000916 0.000031011 -0.000015858 -0.000001227 0.000016362 0.000011181 0.000007934 0.000028472 0.000000098 0.000004411 0.000000568 0.000008740 -0.000005498 0.000002629 -0.000008943 -0.000010725 0.000001957 -0.000001163 -0.000014637 -0.000004245 0.000023308 0.000013921 -0.000012050 -0.000002312 0.000002973 -0.000002323 0.000017890 0.000018484 0.000004458 -0.000017911 -0.000018197 0.000005149 130.0804 AuxInfo=1/0/N:9,10,5,6,7,4,8,3,1,2/E:(1,2)/CRV:7.3,10.1/rA:23OO1NCCCCC3CCHHHHHHHHHHHHH/rB:;;s3;s4;s3s5;s3;s1s2s4;s7;s7;s4;s5;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000282400 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:9,10,5,6,7,4,8,3,1,2/E:(1,2)/CRV:7.3,10.1/rA:23OO1NCCCCC3CCHHHHHHHHHHHHH/rB:;;s3;s4;s3s5;s3;s1s2s4;s7;s7;s4;s5;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21674.inp" -scrdir="/scratch/" chk=000282400-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000282400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 (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| 0.000258 0.000064 0.019436 0.005941 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.292953e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 562.3616940066 126 292 126 39 39 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 23 23 23 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 0 130.0804 AuxInfo=1/0/N:9,10,5,6,7,4,8,3,1,2/E:(1,2)/CRV:7.3,10.1/rA:23OO1NCCCCC3CCHHHHHHHHHHHHH/rB:;;s3;s4;s3s5;s3;s1s2s4;s7;s7;s4;s5;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321567 0.000000 3.449146 3.240709 0.000000 2.420789 2.476390 1.520478 0.000000 3.778313 3.034090 2.157498 1.561904 0.000000 4.525718 3.929489 1.515347 2.150690 1.560477 0.000000 3.971744 4.418068 1.487528 2.582020 3.471714 2.573346 0.000000 1.406615 1.248104 2.562338 1.520417 2.612984 3.440637 3.552774 0.000000 5.398149 5.487446 2.461941 3.885400 4.399608 3.081566 1.542145 4.837939 0.000000 3.460185 4.399403 2.483848 3.134084 4.437696 3.896012 1.541488 3.512207 2.547878 0.000000 2.458137 3.317953 2.207168 1.110780 2.247506 2.763848 2.719295 2.162475 4.174096 3.166683 0.000000 4.294096 3.806661 3.078481 2.272718 1.099466 2.282276 4.199838 3.319036 5.166247 5.201452 2.513997 0.000000 4.018675 2.612343 2.735148 2.213717 1.100727 2.231721 4.194448 2.680562 4.999337 5.028325 3.104694 1.807740 0.000000 5.343831 4.358943 2.212270 3.074995 2.290477 1.102458 3.215674 4.140917 3.253639 4.533575 3.825026 3.022280 2.527315 0.000000 5.113437 4.880735 2.201212 2.750188 2.233790 1.113888 2.708744 4.215616 3.121978 4.174617 2.959049 2.507918 3.115709 1.809988 0.000000 4.272487 5.028618 2.146040 2.812051 3.616727 2.807121 1.123594 4.005527 2.175346 2.175440 2.533250 4.074390 4.540508 3.629162 2.520447 0.000000 6.026524 6.404657 3.427994 4.738346 5.374738 4.082855 2.186909 5.666974 1.105025 2.796580 4.841936 6.064838 6.045238 4.304979 3.940095 2.508199 0.000000 5.529005 5.320698 2.719159 4.201405 4.703163 3.454677 2.181973 4.886864 1.104700 2.797448 4.707911 5.613373 5.081837 3.383373 3.789215 3.097802 1.795989 0.000000 6.008568 5.873422 2.726642 4.130221 4.256099 2.752253 2.204009 5.277921 1.105331 3.518338 4.443720 4.916693 4.871857 2.735584 2.590124 2.532793 1.786984 1.790429 0.000000 2.570270 4.002338 2.762247 2.830089 4.326044 4.166403 2.204225 2.973452 3.518429 1.104114 2.655843 4.982930 4.925031 4.962816 4.464234 2.534700 3.812241 3.814977 4.379571 0.000000 4.346571 5.485799 3.442629 4.134616 5.406067 4.735978 2.184135 4.568810 2.791886 1.105166 3.992242 6.095324 6.069116 5.351386 4.828458 2.507035 2.585096 3.148121 3.808194 1.788572 0.000000 3.621453 4.168066 2.739266 3.505841 4.739756 4.208869 2.181043 3.553369 2.795982 1.105185 3.827156 5.646787 5.111166 4.645722 4.708489 3.097729 3.151423 2.590673 3.814123 1.789935 1.795071 0.000000 0.996366 2.396577 4.247028 3.286775 4.527762 5.339636 4.804944 1.973384 6.156709 4.133733 3.437302 5.066231 4.575119 6.066845 6.015185 5.202289 6.783157 6.156688 6.815971 3.268753 4.987931 4.091203 0.000000 C7H13NO2 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 0 130.0804 AuxInfo=1/0/N:9,10,5,6,7,4,8,3,1,2/E:(1,2)/CRV:7.3,10.1/rA:23OO1NCCCCC3CCHHHHHHHHHHHHH/rB:;;s3;s4;s3s5;s3;s1s2s4;s7;s7;s4;s5;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.8283827 1.0082062 0.7424401 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= 3741 NPrTT= 18777 LenC2= 3620 LenP2D= 12886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.03D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -478.836737514217 -478.921188320023 -0.084450805806 -478.966704523586 -0.045516203563 -478.542479231850 0.424225291735 -479.064544505945 -0.522065274094 -479.086790196472 -0.022245690527 -479.098126733124 -0.011336536652 -479.098547957870 -0.000421224745 -479.098558969361 -0.000011011491 -479.098680277814 -0.000121308454 -479.098680384709 -0.000000106894 -479.098680372012 0.000000012697 -479.098680453291 -0.000000081279 -479.098680465370 -0.000000012079 -479.098680465750 -0.000000000380 -479.098680465799 -0.000000000049 -479.098680465786 0.000000000013 -479.098680466 17 4.768113104294e+02 -2.243356750499e+03 7.250850655973e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 402653184 MDV= 370573236 LenX= 370573236 LenY= 370556919 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= 8001 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33089957. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.71D-15 1.39D-09 XBig12= 8.71D+01 3.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.71D-15 1.39D-09 XBig12= 1.22D+01 1.13D+00. 69 vectors produced by pass 2 Test12= 4.71D-15 1.39D-09 XBig12= 5.50D-02 4.40D-02. 69 vectors produced by pass 3 Test12= 4.71D-15 1.39D-09 XBig12= 1.84D-05 5.22D-04. 34 vectors produced by pass 4 Test12= 4.71D-15 1.39D-09 XBig12= 1.54D-09 4.48D-06. 3 vectors produced by pass 5 Test12= 4.71D-15 1.39D-09 XBig12= 6.16D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 313 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.014 -1.934 92.543 1.884 2.854 72.362 140.612 -2.349 143.574 10.500 16.097 137.753 (Enter /mnt/data/applications/G09/g09/l716.exe) PT659.800S 2018-04-24T22:21:31.000+02:00 -18.81318 -18.76849 -13.99425 -10.03553 -9.94545 -9.92865 -9.92315 -9.90468 -9.88200 -9.87762 -1.01701 -0.93747 -0.86239 -0.72732 -0.66163 -0.63651 -0.61293 -0.56640 -0.52611 -0.48914 -0.46556 -0.44456 -0.41478 -0.41107 -0.39737 -0.38145 -0.36937 -0.35469 -0.34507 -0.33411 -0.32498 -0.32111 -0.30363 -0.29712 -0.28757 -0.28262 -0.27662 -0.23520 -0.17388 -0.06269 0.03399 0.07032 0.07292 0.08603 0.10430 0.11598 0.12032 0.12544 0.13654 0.14569 0.15687 0.16005 0.16349 0.17594 0.18151 0.19546 0.20189 0.20889 0.21306 0.22456 0.22608 0.23853 0.26838 0.27428 0.28696 0.29565 0.29920 0.30496 0.33053 0.33577 0.35449 0.36871 0.37823 0.39962 0.40886 0.41572 0.43982 0.45070 0.46208 0.48069 0.49551 0.50536 0.52463 0.58133 0.60151 0.64413 0.67881 0.73851 0.75664 0.76358 0.79412 0.81543 0.83636 0.87206 0.88804 0.92676 0.95369 0.96846 0.98810 1.00074 1.01480 1.06140 1.09121 1.10643 1.12648 1.14014 1.16230 1.16761 1.19518 1.24267 1.26784 1.30965 1.38837 1.55859 1.61627 1.72457 22.37671 22.49698 22.55479 22.58863 22.62923 22.64963 22.67016 31.54845 41.44929 41.53458 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 O O N C C C C C C C H H H H H H H H H H H H H -0.427090 -0.216987 -0.101253 -0.159917 -0.519866 -0.383516 -0.019153 0.192375 -0.701901 -0.707611 0.238850 0.242065 0.256368 0.232938 0.189328 0.177788 0.208707 0.226532 0.222793 0.247841 0.204765 0.220306 0.376636 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.050454 -0.216987 -0.101253 0.078933 -0.021433 0.038750 0.158635 0.192375 -0.043868 -0.034698 0.00000 -4.02067391e-01 -7.68699950e-02 -8.33340180e-01 9.70144187e+01 -1.93449713e+00 9.25425214e+01 1.88376412e+00 2.85355604e+00 7.23620032e+01 -6.2190 -0.0004 0.0007 0.0009 10.5203 17.7245 38.8537 70.2530 109.4903 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 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 38.5568 70.1496 109.4787 159.2053 174.3842 212.7405 231.9312 256.1975 303.5512 327.1003 378.6131 439.2742 459.1178 586.7927 597.8394 628.4399 685.7996 768.3719 827.1871 877.8639 903.3547 925.9116 946.7373 958.8887 986.6791 1017.3129 1041.2368 1053.9446 1080.3130 1120.8754 1159.1141 1168.2226 1194.5683 1203.5441 1234.3400 1244.1252 1254.6700 1288.1777 1327.7698 1340.8891 1367.9609 1378.6184 1395.3720 1460.7790 1463.2406 1472.4250 1476.7073 1485.2529 1494.2725 1670.4542 2817.3877 2925.3975 2962.4612 2981.7655 2984.8087 3051.4895 3059.3603 3077.2536 3082.5272 3088.1304 3090.4646 3132.7028 3504.5484 7.8088 2.8709 3.3290 2.8077 2.6078 1.0639 2.3167 1.3396 3.2510 2.5123 4.2649 2.9239 2.7789 2.3075 2.9450 1.7774 2.3434 3.1069 1.4900 2.5305 2.8615 1.1657 1.4996 2.3618 2.9173 4.9257 2.1546 2.0053 1.7093 1.7231 1.6924 1.9535 1.4239 2.2219 1.4078 1.4539 1.3730 1.3930 1.5591 1.3805 1.7160 1.2332 1.2158 1.0960 1.0522 1.0462 1.0550 1.1083 1.0524 8.7151 1.0811 1.0682 1.0843 1.0349 1.0356 1.0685 1.0870 1.0993 1.1000 1.0999 1.0998 1.1087 1.0639 0.0068 0.0083 0.0235 0.0419 0.0467 0.0284 0.0734 0.0518 0.1765 0.1584 0.3602 0.3324 0.3451 0.4681 0.6202 0.4136 0.6494 1.0807 0.6007 1.1490 1.3758 0.5888 0.7919 1.2795 1.6734 3.0035 1.3763 1.3124 1.1754 1.2755 1.3397 1.5708 1.1972 1.8963 1.2638 1.3259 1.2734 1.3619 1.6194 1.4624 1.8920 1.3809 1.3948 1.3780 1.3273 1.3364 1.3554 1.4405 1.3844 14.3282 5.0562 5.3860 5.6066 5.4211 5.4359 5.8618 5.9943 6.1330 6.1583 6.1801 6.1888 6.4109 7.6984 1.0720 0.1624 0.2517 0.6929 1.8325 0.1914 2.0077 1.1079 0.4102 2.6068 12.4474 4.2626 3.5000 33.6371 8.4425 75.0351 67.2807 8.4940 2.1269 4.0891 9.5559 4.9988 0.7098 0.7071 68.9469 24.0976 142.2838 19.7133 23.6566 23.1756 0.4103 7.9983 4.7674 39.3251 3.3066 15.1646 21.6973 8.3978 2.8865 33.7960 16.5935 26.9121 20.9119 9.8292 8.2167 0.3046 10.4935 0.2880 18.1237 191.6672 94.2631 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