Gaussian 09 GINC-KIMIK2064 CBGUSER 000274154 EM64L-G09RevD.01 12-Mar-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 168.11179999999996 0 1 AuxInfo=1/0/N:11,13,7,12,8,6,9,10,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1/rA:23O1NN2NN2C3CC3C3C3CC3CHHHHHHHHHH/rB:;;;s4;;s6;s3s6;s1s2s6;s2s3s4;s7;s2s5;s8;s7;s7;s11;s11;s11;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11445.inp" -scrdir="/scratch/" chk=000274154.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 000274154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 0 0 0 0 0 0 0 0 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 R24 1 2 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 11 11 11 12 13 13 13 9 9 10 12 8 10 5 10 23 12 7 8 9 11 14 15 13 16 17 18 19 20 21 22 1.2065 1.4807 1.4301 1.43 1.3962 1.3389 1.3816 1.4031 1.0132 1.3371 1.5057 1.3873 1.4465 1.5285 1.1084 1.1135 1.4912 1.0954 1.0949 1.0977 1.0862 1.1008 1.1011 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 8 5 5 10 4 7 7 8 6 6 6 11 11 14 3 3 6 1 1 2 2 2 3 7 7 7 16 16 17 2 2 5 8 8 8 20 20 21 2 2 2 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 10 12 12 10 10 23 23 12 8 9 9 11 14 15 14 15 15 6 13 13 2 6 6 3 4 4 16 17 18 17 18 18 5 19 19 20 21 22 21 22 22 120.6108 132.9111 106.4778 115.7824 110.8382 121.1314 128.0303 107.8702 122.1775 114.4 123.4095 111.7643 110.2642 109.6352 110.3218 109.3535 105.2954 123.5659 113.3967 123.0364 115.9909 132.311 111.6962 124.9344 104.9539 130.1117 111.2061 111.9417 111.0408 107.8652 107.35 107.2187 109.8599 122.6907 127.4494 111.3959 111.0875 112.2354 107.5427 107.3507 106.9766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 12 9 9 12 12 9 9 10 10 10 10 8 8 10 23 5 5 23 23 4 4 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 6 14 14 14 15 15 15 3 3 3 6 6 6 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 8 8 10 10 5 5 10 10 10 10 12 12 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 1 6 1 6 3 4 3 4 5 19 5 19 6 13 2 4 12 12 2 3 2 3 2 19 11 14 15 11 14 15 3 13 3 13 1 2 1 2 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 179.5907 0.0246 -0.6452 179.7887 -0.1663 179.8623 -179.9861 0.0425 -179.8204 0.2058 -0.0321 179.9941 -0.3253 -179.9788 0.3041 -179.732 0.0209 179.9044 -0.0399 179.9907 -179.9133 0.1173 0.0076 179.9798 -86.3042 36.7904 152.276 92.4248 -144.4806 -28.995 178.8244 -1.555 0.211 179.8316 1.7657 -178.7618 -179.523 -0.0505 178.5105 57.776 -62.0191 55.4486 -65.2859 174.919 -59.9069 179.3586 59.5634 -126.1699 113.9589 -5.7586 54.1746 -65.6966 174.5858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 138 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= 4851 NPrTT= 25056 LenC2= 4578 LenP2D= 16074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.09D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00390 0.00812 0.01091 0.01165 0.01415 0.01577 0.01623 0.01650 0.01761 0.01802 0.02045 0.03185 0.04162 0.04298 0.05499 0.05525 0.05648 0.07265 0.07413 0.09253 0.12817 0.15058 0.15773 0.15933 0.16000 0.16005 0.16042 0.16072 0.16223 0.20567 0.22222 0.24092 0.24691 0.24885 0.25000 0.25190 0.26521 0.28521 0.30428 0.31295 0.32237 0.32344 0.32787 0.33267 0.33387 0.33551 0.33723 0.33973 0.34200 0.34356 0.35280 0.36153 0.38850 0.40442 0.44854 0.45377 0.45751 0.46847 0.49553 0.56601 0.60422 0.91449 RFO step: Lambda=-2.16314221D-07. 1 2 3 0.00233223 0.00000301 0.00000000 0.00000228 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 2.39497 2.74766 2.65859 2.64221 2.64530 2.50737 2.65792 2.62033 1.92128 2.53221 2.86789 2.66886 2.75408 2.93599 2.08736 2.08936 2.86050 2.08866 2.08953 2.08587 2.04968 2.08732 2.09114 2.07930 2.12208 2.27616 1.88493 2.00355 1.96569 2.09676 2.22074 1.81908 2.14692 2.01614 2.11974 1.96035 1.92740 1.89263 1.91582 1.88965 1.87550 2.16272 1.99360 2.12685 2.08322 2.24265 1.95731 2.20090 1.81036 2.27192 1.93144 1.94393 1.92322 1.88762 1.88577 1.89021 1.94472 2.15884 2.17963 1.94985 1.94044 1.90591 1.87028 1.90448 1.89157 -3.13412 0.00972 0.00074 -3.13862 -0.00190 3.13758 -3.13809 0.00138 -3.13696 0.00508 -0.00141 3.14063 -0.00079 -3.13753 -0.00307 3.14121 0.00015 3.14047 -0.00097 3.13839 -3.14118 -0.00182 0.00077 -3.14127 -1.67967 0.46524 2.51594 1.43253 -2.70574 -0.65504 3.12011 -0.02670 0.00961 -3.13720 0.01818 -3.12591 3.13089 -0.01320 -3.13489 1.04787 -1.05031 0.99688 -1.10355 3.08146 -1.04557 3.13718 1.03901 -2.24271 1.95196 -0.13436 0.90363 -1.18489 3.01198 0.00008 0.00008 -0.00016 -0.00004 -0.00003 0.00011 -0.00001 0.00009 0.00000 0.00012 0.00002 0.00005 -0.00007 -0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00005 0.00000 0.00001 -0.00001 0.00005 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00008 0.00006 0.00001 0.00003 0.00002 -0.00005 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00015 -0.00006 -0.00012 -0.00013 0.00004 -0.00005 0.00006 0.00014 0.00000 0.00012 0.00012 0.00013 0.00010 0.00010 -0.00009 0.00003 0.00012 0.00003 0.00001 -0.00002 0.00000 -0.00007 0.00002 0.00002 -0.00002 -0.00006 0.00008 -0.00003 -0.00002 0.00011 -0.00009 -0.00007 0.00021 -0.00015 -0.00005 0.00001 -0.00003 -0.00003 0.00005 -0.00012 0.00012 -0.00004 -0.00011 0.00015 0.00010 -0.00013 0.00003 0.00011 -0.00002 -0.00009 -0.00006 -0.00004 -0.00006 0.00001 0.00007 0.00009 0.00003 0.00002 -0.00004 0.00003 -0.00009 -0.00016 0.00003 0.00018 0.00002 -0.00040 -0.00016 -0.00014 0.00009 0.00025 -0.00011 0.00005 -0.00031 -0.00002 -0.00008 0.00020 0.00015 -0.00016 0.00045 -0.00008 0.00038 -0.00021 -0.00015 0.00033 -0.00005 0.00026 -0.00011 0.00000 0.00005 -0.00289 -0.00284 -0.00272 -0.00255 -0.00251 -0.00239 0.00058 -0.00008 0.00023 -0.00043 -0.00013 -0.00039 0.00020 -0.00006 0.00019 0.00024 0.00019 0.00018 0.00024 0.00019 0.00008 0.00013 0.00008 -0.00192 -0.00192 -0.00178 -0.00132 -0.00132 -0.00118 -0.00003 0.00035 -0.00032 0.00000 -0.00002 0.00014 -0.00009 0.00008 0.00001 0.00007 0.00002 -0.00003 -0.00013 -0.00010 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00001 -0.00003 -0.00008 -0.00001 0.00009 -0.00008 -0.00001 0.00019 -0.00018 -0.00002 -0.00006 0.00003 0.00003 0.00018 -0.00003 -0.00016 0.00003 -0.00008 0.00005 0.00003 0.00003 -0.00005 -0.00025 0.00026 -0.00002 0.00012 0.00000 -0.00012 -0.00012 0.00012 -0.00007 0.00000 0.00005 0.00002 -0.00007 0.00011 -0.00004 0.00021 -0.00031 -0.00006 0.00007 0.00012 -0.00003 0.00019 -0.00002 0.00058 0.00037 -0.00020 -0.00030 -0.00051 -0.00060 0.00020 -0.00010 0.00055 0.00025 0.00054 -0.00066 -0.00004 0.00007 -0.00017 0.00009 0.00049 0.00039 0.00021 0.00011 -0.00024 0.00007 -0.00135 -0.00120 -0.00126 -0.00122 -0.00107 -0.00112 -0.00064 0.00065 -0.00079 0.00050 0.00011 0.00035 0.00025 0.00048 0.00003 0.00002 -0.00003 -0.00008 -0.00009 -0.00014 -0.00012 -0.00012 -0.00018 -0.00123 -0.00125 -0.00098 -0.00240 -0.00242 -0.00215 0.00012 0.00029 -0.00044 -0.00012 0.00002 0.00009 -0.00004 0.00022 0.00001 0.00019 0.00014 0.00010 -0.00003 0.00000 -0.00008 0.00004 0.00015 0.00002 -0.00001 -0.00004 -0.00001 -0.00010 0.00003 -0.00002 -0.00010 -0.00007 0.00017 -0.00011 -0.00002 0.00030 -0.00027 -0.00009 0.00016 -0.00013 -0.00002 0.00019 -0.00006 -0.00019 0.00008 -0.00020 0.00018 -0.00001 -0.00009 0.00010 -0.00014 0.00014 0.00001 0.00023 -0.00002 -0.00021 -0.00018 0.00008 -0.00013 0.00001 0.00011 0.00011 -0.00004 0.00012 -0.00008 0.00024 -0.00040 -0.00022 0.00010 0.00030 -0.00001 -0.00021 -0.00018 0.00043 0.00046 0.00005 -0.00040 -0.00047 -0.00091 0.00018 -0.00017 0.00075 0.00040 0.00037 -0.00021 -0.00012 0.00045 -0.00038 -0.00006 0.00081 0.00034 0.00047 0.00000 -0.00024 0.00012 -0.00424 -0.00405 -0.00398 -0.00377 -0.00358 -0.00351 -0.00006 0.00057 -0.00055 0.00008 -0.00002 -0.00004 0.00045 0.00042 0.00021 0.00026 0.00016 0.00010 0.00015 0.00005 -0.00004 0.00001 -0.00010 -0.00314 -0.00316 -0.00276 -0.00372 -0.00374 -0.00333 2.39509 2.74795 2.65815 2.64208 2.64532 2.50746 2.65788 2.62056 1.92129 2.53240 2.86804 2.66897 2.75405 2.93599 2.08728 2.08940 2.86065 2.08868 2.08951 2.08583 2.04967 2.08722 2.09117 2.07928 2.12198 2.27610 1.88510 2.00344 1.96567 2.09705 2.22046 1.81898 2.14708 2.01601 2.11973 1.96054 1.92734 1.89243 1.91590 1.88945 1.87568 2.16271 1.99352 2.12695 2.08308 2.24279 1.95731 2.20113 1.81034 2.27171 1.93126 1.94401 1.92309 1.88763 1.88588 1.89032 1.94468 2.15896 2.17954 1.95009 1.94004 1.90570 1.87038 1.90478 1.89156 -3.13432 0.00954 0.00117 -3.13816 -0.00185 3.13718 -3.13856 0.00047 -3.13679 0.00490 -0.00066 3.14103 -0.00041 -3.13774 -0.00319 -3.14153 -0.00023 3.14040 -0.00015 3.13873 -3.14071 -0.00182 0.00054 -3.14115 -1.68391 0.46119 2.51196 1.42876 -2.70932 -0.65856 3.12005 -0.02613 0.00905 -3.13712 0.01817 -3.12595 3.13134 -0.01278 -3.13467 1.04813 -1.05015 0.99698 -1.10340 3.08151 -1.04562 3.13719 1.03891 -2.24585 1.94880 -0.13712 0.89991 -1.18862 3.00865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000033 0.009456 0.002332 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.457063e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 11 11 11 12 13 13 13 9 9 10 12 8 10 5 10 23 12 7 8 9 11 14 15 13 16 17 18 19 20 21 22 1.2674 1.454 1.4069 1.3982 1.3998 1.3268 1.4065 1.3866 1.0167 1.34 1.5176 1.4123 1.4574 1.5537 1.1046 1.1056 1.5137 1.1053 1.1057 1.1038 1.0846 1.1046 1.1066 1.1003 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 8 5 5 10 4 7 7 8 6 6 6 11 11 14 3 3 6 1 1 2 2 2 3 7 7 7 16 16 17 2 2 5 8 8 8 20 20 21 2 2 2 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 10 12 12 10 10 23 23 12 8 9 9 11 14 15 14 15 15 6 13 13 2 6 6 3 4 4 16 17 18 17 18 18 5 19 19 20 21 22 21 22 22 121.586 130.4146 107.9985 114.795 112.6258 120.1353 127.2388 104.2255 123.0095 115.5161 121.4524 112.3195 110.432 108.4397 109.7685 108.2688 107.4582 123.9146 114.225 121.8597 119.36 128.4945 112.1454 126.1024 103.7259 130.1715 110.6636 111.379 110.1923 108.1526 108.0466 108.3011 111.4243 123.6924 124.8833 111.7182 111.1788 109.2009 107.159 109.1189 108.379 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 12 12 9 9 12 12 9 9 10 10 10 10 8 8 10 23 5 5 23 23 4 4 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 6 14 14 14 15 15 15 3 3 3 6 6 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 8 8 10 10 5 5 10 10 10 10 12 12 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 1 6 1 6 3 4 3 4 5 19 5 19 6 13 2 4 12 12 2 3 2 3 2 19 11 14 15 11 14 15 3 13 3 13 1 2 1 2 16 17 18 16 17 18 16 17 18 20 21 22 20 21 -179.5716 0.5569 0.0421 -179.8294 -0.1088 179.77 -179.7996 0.0792 -179.7348 0.2908 -0.0808 179.9448 -0.0452 -179.767 -0.176 -180.0219 0.0086 179.9356 -0.0554 179.8164 -179.9761 -0.1043 0.0442 -179.9817 -96.2382 26.6562 144.1525 82.078 -155.0276 -37.5313 178.7692 -1.5295 0.5505 -179.7482 1.0418 -179.1012 179.3867 -0.7564 -179.6157 60.0386 -60.1781 57.117 -63.2286 176.5547 -59.9069 179.7474 59.5307 -128.4978 111.8392 -7.6981 51.774 -67.889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.11179999999996 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85927 0.96887 0.83564 1.29946 1.07278 1.05180 0.43235 0.19032 0.36596 1.15937 0.83082 0.84297 0.73844 0.99586 0.96714 1.08469 0.16466 0.10086 0.42679 1.15969 0.83039 0.87999 0.72962 0.90528 1.10862 0.93555 -0.09899 0.28085 0.30913 1.15917 0.83110 0.83280 0.73824 0.95978 0.96236 1.17295 0.17932 0.12465 0.43197 1.15999 0.83013 0.90757 0.79465 1.13501 0.80951 0.89758 0.24423 -0.06115 0.28383 1.17425 0.81397 0.74234 0.42627 0.90108 0.89586 0.83875 -0.07740 -0.07744 0.24332 1.17421 0.81423 0.71780 0.70991 0.86179 0.93873 0.88821 0.11025 0.16559 0.12836 1.17446 0.81392 0.76884 0.36812 0.85727 0.93615 0.75241 -0.05401 0.01472 0.21116 1.17449 0.81382 0.79182 0.17898 0.82572 0.90661 0.78885 0.08844 0.08910 0.16736 1.17438 0.81433 0.78049 0.23058 0.86154 0.83721 0.84243 -0.04780 0.18192 0.17808 1.17423 0.81435 0.72827 0.67037 0.91580 0.92680 0.87592 0.21592 0.23606 0.14300 1.17441 0.81429 0.78421 0.42464 0.76845 0.96766 0.83045 0.09180 0.09387 0.20135 1.17415 0.81427 0.72548 0.71466 0.91733 0.90687 0.92744 0.19825 0.21229 0.21128 0.51399 0.27704 0.50704 0.25051 0.51518 0.25900 0.51650 0.27113 0.51266 0.24556 0.50110 0.19966 0.50970 0.25677 0.50805 0.25270 0.50640 0.23366 0.48348 0.16027 0.0451 2.3997 0.3647 2.4277 -69.9903 -80.3232 -76.9159 -0.2176 0.7410 -0.8892 5.7528 -4.5801 -1.1728 -0.2176 0.7410 -0.8892 3.5075 11.6766 -4.2994 28.8014 20.6409 -2.2427 7.8241 -0.8834 3.9633 5.5745 -2170.5879 -939.7368 -164.0983 108.9002 3.1364 -11.8684 -22.1136 -2.3326 -14.6008 -411.0719 -379.9158 -178.2898 12.1156 4.0534 6.6564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.11179999999996 AuxInfo=1/0/N:11,13,7,12,8,6,9,10,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1/rA:23O1NN2NN2C3CC3C3C3CC3CHHHHHHHHHH/rB:;;;s4;;s6;s3s6;s1s2s6;s2s3s4;s7;s2s5;s8;s7;s7;s11;s11;s11;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351020 0.000000 4.218280 2.437132 0.000000 4.538694 2.197213 2.461078 0.000000 4.275488 2.262574 3.618641 1.406511 0.000000 2.455518 2.415722 2.481990 4.100837 4.621752 0.000000 2.924560 3.801259 3.878967 5.614551 6.055708 1.517624 0.000000 3.704700 2.746143 1.399833 3.649301 4.566395 1.412302 2.575475 0.000000 1.267361 1.453999 2.954954 3.594811 3.681568 1.457398 2.516487 2.503316 0.000000 3.634925 1.406866 1.326844 1.386621 2.324133 2.744472 4.261924 2.297368 2.497248 0.000000 3.452886 4.534364 4.702772 6.342038 6.715492 2.551065 1.553657 3.480759 3.279821 5.046455 0.000000 2.982120 1.398196 3.554836 2.167979 1.339988 3.781097 5.084008 4.111347 2.589418 2.269327 5.717452 0.000000 5.009427 4.258164 2.447396 4.903083 5.970541 2.557885 3.038290 1.513711 3.902152 3.650316 3.805483 5.612836 0.000000 3.948388 4.557407 4.111000 6.144763 6.757165 2.166495 1.104584 2.725026 3.416964 4.764110 2.189709 5.900101 2.638468 0.000000 2.604169 4.021050 4.574890 6.015948 6.256467 2.141757 1.105644 3.386589 2.620641 4.737922 2.171006 5.154477 3.988160 1.781949 0.000000 4.225679 5.562071 5.718829 7.418911 7.768458 3.506395 2.201684 4.428397 4.233765 6.109008 1.105271 6.722978 4.534786 2.520420 2.515621 0.000000 4.165197 4.760928 4.493174 6.287290 6.822126 2.829105 2.211103 3.340800 3.737136 5.010706 1.105730 5.982599 3.424335 2.570395 3.103202 1.790467 0.000000 2.922954 4.264051 4.934444 6.180196 6.345311 2.811192 2.194561 3.906044 3.032326 5.001645 1.103795 5.264597 4.548838 3.103479 2.505307 1.787700 1.790950 0.000000 2.866130 2.194076 4.549266 3.223970 2.152780 4.333815 5.442349 4.925238 2.949642 3.308623 5.984670 1.084646 6.438880 6.353973 5.328398 6.913742 6.387493 5.382313 0.000000 5.216661 4.800718 3.247709 5.638965 6.631915 2.843654 2.906713 2.179173 4.238639 4.357982 3.252625 6.170491 1.104563 2.472381 3.968029 3.875692 2.662930 4.099686 6.920031 0.000000 5.316869 4.782298 3.140681 5.522612 6.547071 2.939715 3.132601 2.173977 4.302288 4.273235 4.159711 6.135430 1.106584 2.432778 3.906036 4.713760 3.981469 5.006167 6.912053 1.779269 0.000000 5.835192 4.700181 2.466299 4.848447 6.077358 3.443909 4.111518 2.144192 4.645048 3.788417 4.786323 5.958236 1.100316 3.734237 5.059534 5.542626 4.266206 5.471794 6.887784 1.796355 1.789704 0.000000 5.541561 3.192308 2.865088 1.016698 2.108979 4.893928 6.409281 4.210810 4.550882 2.159308 7.134582 3.128898 5.268111 6.838711 6.883491 8.215160 6.974974 7.038648 4.146424 6.048568 5.898154 5.001361 0.000000 1.4027900 0.6525971 0.4672512 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= 147 147 147 147 147 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 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= 4851 NPrTT= 25056 LenC2= 4581 LenP2D= 16060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.11D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -603.997267339581 -603.700872002580 0.296395337001 -604.199041566895 -0.498169564314 -604.236899376254 -0.037857809359 -604.277537973191 -0.040638596937 -604.292821825421 -0.015283852230 -604.294192619927 -0.001370794506 -604.294287250780 -0.000094630853 -604.294312176960 -0.000024926180 -604.294315445064 -0.000003268104 -604.294383481989 -0.000068036925 -604.294383274555 0.000000207435 -604.294383694195 -0.000000419640 -604.294383739310 -0.000000045116 -604.294383762177 -0.000000022867 -604.294383763076 -0.000000000898 -604.294383763153 -0.000000000078 -604.294383763159 -0.000000000005 -604.294383763163 -0.000000000005 -604.294383763 19 6.018060335639e+02 -2.982555680677e+03 9.894130637918e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.77595310e-02 9.44120433e-01 1.43492163e-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 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.019052814 -0.084222763 -0.011297066 0.019708756 0.024623223 0.005319374 0.016573514 -0.004060212 0.002004091 -0.027070813 -0.009668815 -0.004196636 0.020728987 -0.015318803 0.000756856 -0.009062141 -0.013787777 -0.005212347 -0.005201511 -0.001687585 -0.014551790 0.019165438 0.010900019 0.003560349 0.032918327 0.070719499 0.011349755 -0.011732012 -0.002298233 -0.001848491 -0.003755776 -0.004552241 0.005469349 -0.022666396 0.016055107 -0.001008918 -0.010266973 0.010917670 0.001101828 0.000181082 0.000505354 0.002248087 0.001798413 0.003011265 0.004056540 -0.006355090 -0.001708849 -0.000898890 -0.000441490 0.005986099 0.003545948 0.002761441 -0.003566281 0.001573943 0.003121946 0.001769869 0.000556704 -0.003525503 -0.000938370 0.000185323 -0.003191701 -0.000556590 -0.002949631 0.003800247 -0.004431665 -0.000193682 0.001564070 0.002310080 0.000429303 0.084222763 0.016642716 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -604.305325805679 -604.305351224324 -0.000025418645 -604.305351110802 0.000000113522 -604.305351292873 -0.000000182071 -604.305351313798 -0.000000020925 -604.305351320659 -0.000000006862 -604.305351321159 -0.000000000499 -604.305351321164 -0.000000000005 -604.305351321178 -0.000000000014 -604.305351321 9 6.015651500123e+02 -2.978126527267e+03 9.872927709394e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 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 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 -18.744021 -14.101822 -14.093580 -14.076024 -14.012622 -10.037805 -10.015713 -9.997877 -9.966924 -9.921214 -9.900407 -9.899409 -9.883092 -1.035687 -0.955716 -0.905278 -0.866348 -0.793910 -0.744252 -0.684780 -0.674522 -0.632884 -0.611036 -0.579764 -0.551513 -0.513322 -0.495132 -0.493913 -0.465049 -0.447882 -0.402866 -0.390389 -0.382208 -0.375197 -0.369638 -0.355739 -0.346684 -0.333689 -0.331952 -0.309563 -0.300665 -0.291239 -0.289565 -0.255402 -0.240850 -0.220409 -0.197342 -0.083683 -0.056009 -0.029981 0.033442 0.059339 0.069680 0.082358 0.087447 0.110943 0.114444 0.125503 0.126450 0.139398 0.145547 0.148825 0.158100 0.174223 0.182856 0.192928 0.198289 0.204003 0.216011 0.226955 0.234974 0.251875 0.255425 0.261301 0.267290 0.270201 0.284185 0.297211 0.298704 0.301515 0.313177 0.319154 0.344576 0.353221 0.364268 0.372101 0.394840 0.399987 0.408973 0.418770 0.436734 0.448720 0.469120 0.479575 0.500327 0.505921 0.514946 0.527890 0.534493 0.553382 0.570162 0.585195 0.601783 0.630592 0.665377 0.688869 0.692199 0.719393 0.745399 0.802990 0.803959 0.810647 0.834108 0.868392 0.886832 0.920002 0.930886 0.942241 0.958289 1.015428 1.047544 1.072466 1.088121 1.108069 1.110170 1.125418 1.134605 1.157261 1.174069 1.199352 1.245289 1.270379 1.332725 1.387115 1.412717 1.499766 1.722418 22.326345 22.412681 22.447795 22.569208 22.591285 22.626415 22.657865 22.721013 31.381560 31.435340 31.465057 31.531404 41.567188 29.117458 22.044617 22.042716 22.048723 22.045819 15.955454 15.956293 15.954591 15.957023 15.954283 15.957490 15.955210 15.957712 1.845346 2.435636 2.099802 2.173746 2.078945 1.691323 1.516723 1.594733 1.638409 1.677033 1.727042 1.508298 1.779419 1.608520 1.573100 1.229748 1.455957 1.138493 1.120535 1.227702 1.479076 1.685634 1.474977 1.481033 1.314302 1.379758 1.264215 1.295960 1.882434 1.814936 1.515630 1.923817 2.397029 1.805875 1.964248 1.839639 2.141882 1.910975 2.020752 2.050343 1.169264 1.626486 1.337634 1.244922 1.785987 1.275238 1.573678 1.717508 1.091935 1.067414 1.489493 1.218954 1.688238 1.568458 1.692723 1.214204 1.315051 1.664445 1.222647 1.881129 1.501683 1.349265 2.289733 1.416097 1.828839 1.547292 1.326614 1.567492 1.656617 1.957179 1.545471 2.015732 2.154228 2.234043 1.972864 2.200978 2.736899 2.171829 2.920835 2.298167 2.085314 1.947675 2.046803 2.165288 3.272703 1.874547 3.262699 1.910725 2.133698 2.088431 1.943700 2.215666 2.408114 2.261665 2.308987 2.655484 2.601036 2.718476 2.432127 2.661216 2.854591 2.767856 2.708113 3.020963 2.896336 2.725341 3.009707 2.688507 2.707087 2.747609 2.830850 2.585409 2.639013 2.755332 2.744183 2.922664 2.793575 3.176838 3.230601 3.948294 3.251345 3.545976 3.964022 5.213371 57.407971 57.403223 57.401119 57.407762 57.405922 57.386861 57.385820 57.390712 80.089288 80.075561 80.052857 80.069075 105.842495 6.015651500123D+02 PT1119.100S 2018-03-12T15:07:48.000+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 O N N N N C C C C C C C C H H H H H H H H H H -0.208858 -0.311604 -0.040126 -0.392330 -0.001361 0.118998 -0.509087 0.156966 0.174820 0.146836 -0.700714 -0.151118 -0.802030 0.208967 0.242450 0.225823 0.212366 0.241778 0.299242 0.233532 0.239255 0.259945 0.356252 0.00000 -10.03780 -10.01571 -9.99788 -9.96692 -9.92121 -9.90041 -9.89941 -9.88309 -1.03569 -0.95572 -0.90528 -0.86635 -0.79391 -0.74425 -0.68478 -0.67452 -0.63288 -0.61104 -0.57976 -0.55151 -0.51332 -0.49513 -0.49391 -0.46505 -0.44788 -0.40287 -0.39039 -0.38221 -0.37520 -0.36964 -0.35574 -0.34668 -0.33369 -0.33195 -0.30956 -0.30066 -0.29124 -0.28957 -0.25540 -0.24085 -0.22041 -0.19734 -0.08368 -0.05601 -0.02998 0.03344 0.05934 0.06968 0.08236 0.08745 0.11094 0.11444 0.12550 0.12645 0.13940 0.14555 0.14883 0.15810 0.17422 0.18286 0.19293 0.19829 0.20400 0.21601 0.22695 0.23497 0.25187 0.25543 0.26130 0.26729 0.27020 0.28418 0.29721 0.29870 0.30152 0.31318 0.31915 0.34458 0.35322 0.36427 0.37210 0.39484 0.39999 0.40897 0.41877 0.43673 0.44872 0.46912 0.47957 0.50033 0.50592 0.51495 0.52789 0.53449 0.55338 0.57016 0.58519 0.60178 0.63059 0.66538 0.68887 0.69220 0.71939 0.74540 0.80299 0.80396 0.81065 0.83411 0.86839 0.88683 0.92000 0.93089 0.94224 0.95829 1.01543 1.04754 1.07247 1.08812 1.10807 1.11017 1.12542 1.13461 1.15726 1.17407 1.19935 1.24529 1.27038 1.33272 1.38712 1.41272 1.49977 1.72242 22.32634 22.41268 22.44779 22.56921 22.59128 22.62642 22.65787 22.72101 31.38156 31.43534 31.46506 31.53140 41.56719 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 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 -18.74402 -14.10182 -14.09358 -14.07602 -14.01262 -10.03780 -10.01571 -9.99788 -9.96692 -9.92121 -9.90041 -9.89941 -9.88309 -1.03569 -0.95572 -0.90528 -0.86635 -0.79391 -0.74425 -0.68478 -0.67452 -0.63288 -0.61104 -0.57976 -0.55151 -0.51332 -0.49513 -0.49391 -0.46505 -0.44788 -0.40287 -0.39039 -0.38221 -0.37520 -0.36964 -0.35574 -0.34668 -0.33369 -0.33195 -0.30956 -0.30066 -0.29124 -0.28957 -0.25540 -0.24085 -0.22041 -0.19734 -0.08368 -0.05601 -0.02998 0.03344 0.05934 0.06968 0.08236 0.08745 0.11094 0.11444 0.12550 0.12645 0.13940 0.14555 0.14883 0.15810 0.17422 0.18286 0.19293 0.19829 0.20400 0.21601 0.22695 0.23497 0.25187 0.25543 0.26130 0.26729 0.27020 0.28418 0.29721 0.29870 0.30152 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85918 0.97234 0.86317 1.29565 1.03197 1.04860 0.44956 0.21797 0.38680 1.15927 0.83089 0.84219 0.70520 1.00938 0.98241 1.09585 0.14279 0.07611 0.42013 1.15968 0.83039 0.88043 0.72882 0.91022 1.10717 0.93585 -0.09581 0.26633 0.30468 1.15918 0.83109 0.83197 0.74511 0.96246 0.95850 1.17198 0.17302 0.14055 0.43584 1.16011 0.82999 0.91665 0.81401 1.11602 0.79411 0.89852 0.23202 -0.04960 0.28682 1.17432 0.81399 0.74295 0.44936 0.89809 0.88617 0.82233 -0.07966 -0.09023 0.24749 1.17424 0.81422 0.71903 0.71010 0.85515 0.93602 0.88691 0.11490 0.15654 0.13587 1.17449 0.81396 0.76683 0.40208 0.85064 0.92835 0.74480 -0.05018 0.02403 0.21912 1.17452 0.81390 0.78665 0.21251 0.82227 0.89349 0.78117 0.08859 0.06966 0.18195 1.17432 0.81432 0.78118 0.20361 0.86850 0.84734 0.85231 -0.05213 0.19340 0.17098 1.17427 0.81437 0.72674 0.68327 0.91164 0.91946 0.86609 0.21725 0.23061 0.14680 1.17437 0.81427 0.78498 0.41700 0.78309 0.97552 0.82542 0.09005 0.09838 0.19650 1.17418 0.81429 0.72547 0.71909 0.91331 0.90040 0.92468 0.19831 0.21106 0.21352 0.51599 0.27057 0.50929 0.25088 0.51132 0.26834 0.51136 0.28148 0.50943 0.24148 0.50169 0.19363 0.50777 0.25695 0.50589 0.25408 0.50788 0.23609 0.48274 0.16029 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 N N N N C C C C C C C C H H H H H H H H H H -0.257741 -0.264211 -0.027750 -0.409683 0.001356 0.135212 -0.502978 0.125878 0.175292 0.146156 -0.690496 -0.159576 -0.794310 0.213440 0.239825 0.220340 0.207169 0.249087 0.304683 0.235279 0.240024 0.256031 0.356971 0.00000 1.04679920e-01 1.05553188e+00 1.08330915e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2661 2.6829 0.2753 2.7101 -70.0266 -81.3627 -77.0298 -0.6384 0.7720 -0.8134 6.1131 -5.2230 -0.8901 -0.6384 0.7720 -0.8134 5.4719 10.4444 -6.0406 28.6058 21.1227 -3.5513 8.5144 -1.5750 2.5718 4.7952 -2136.8636 -984.4888 -161.5903 103.4347 -0.9244 -22.2463 -4.3819 -5.2040 3.7259 -419.2796 -377.7998 -183.9174 15.2321 4.2355 2.8328 0 -604.3053513 9.061E-9 7.323E-5 4.5449622,-3.8831904,-0.6617718,-0.4746523,0.5739869,-0.604734 C01 [X(C8H10N4O1)] 0.1046799 1.0555319 0.1083309 @ 0.000045022 -0.000086144 -0.000002794 0.000186308 0.000169060 0.000089548 -0.000075228 0.000114607 -0.000002775 0.000117783 -0.000009298 0.000057130 0.000108381 0.000058676 -0.000000854 0.000051131 -0.000088738 0.000009455 -0.000063382 0.000012197 0.000009728 0.000082852 0.000026294 -0.000030343 -0.000187760 0.000119291 -0.000013423 -0.000090086 -0.000288469 -0.000110265 0.000008871 0.000000006 0.000000086 -0.000181276 -0.000074564 -0.000057175 -0.000072112 0.000061194 0.000067209 0.000014427 0.000009047 0.000017698 0.000020408 -0.000013840 0.000010037 0.000000749 0.000012444 -0.000014777 -0.000004690 -0.000015975 0.000002091 -0.000001798 0.000010858 -0.000006255 0.000017649 0.000002460 -0.000001110 0.000012201 -0.000009562 -0.000029726 0.000024350 -0.000013121 -0.000008312 0.000018192 -0.000013303 0.000005840 -0.000031991 0.000016879 0.000008988 168.11179999999996 AuxInfo=1/0/N:11,13,7,12,8,6,9,10,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1/rA:23O1NN2NN2C3CC3C3C3CC3CHHHHHHHHHH/rB:;;;s4;;s6;s3s6;s1s2s6;s2s3s4;s7;s2s5;s8;s7;s7;s11;s11;s11;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000274154 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H10N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.11179999999996 0 1 AuxInfo=1/0/N:11,13,7,12,8,6,9,10,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1/rA:23O1NN2NN2C3CC3C3C3CC3CHHHHHHHHHH/rB:;;;s4;;s6;s3s6;s1s2s6;s2s3s4;s7;s2s5;s8;s7;s7;s11;s11;s11;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13200.inp" -scrdir="/scratch/" chk=000274154-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 000274154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 0 0 0 0 0 0 0 0 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| 0.000291 0.000074 0.030202 0.009549 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.102321e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 784.9632509589 150 352 150 47 47 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 0 168.11179999999996 AuxInfo=1/0/N:11,13,7,12,8,6,9,10,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1/rA:23O1NN2NN2C3CC3C3C3CC3CHHHHHHHHHH/rB:;;;s4;;s6;s3s6;s1s2s6;s2s3s4;s7;s2s5;s8;s7;s7;s11;s11;s11;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351020 0.000000 4.218280 2.437132 0.000000 4.538694 2.197212 2.461078 0.000000 4.275488 2.262574 3.618641 1.406511 0.000000 2.455518 2.415722 2.481990 4.100837 4.621751 0.000000 2.924560 3.801260 3.878967 5.614551 6.055709 1.517625 0.000000 3.704700 2.746143 1.399833 3.649301 4.566395 1.412302 2.575476 0.000000 1.267361 1.454000 2.954955 3.594811 3.681568 1.457398 2.516487 2.503316 0.000000 3.634925 1.406865 1.326844 1.386621 2.324133 2.744471 4.261924 2.297368 2.497248 0.000000 3.452885 4.534364 4.702773 6.342037 6.715492 2.551065 1.553657 3.480760 3.279820 5.046455 0.000000 2.982120 1.398196 3.554836 2.167979 1.339989 3.781097 5.084008 4.111347 2.589418 2.269327 5.717452 0.000000 5.009427 4.258165 2.447396 4.903083 5.970540 2.557885 3.038290 1.513711 3.902152 3.650316 3.805483 5.612836 0.000000 3.948388 4.557407 4.111000 6.144762 6.757164 2.166494 1.104583 2.725025 3.416963 4.764110 2.189709 5.900100 2.638468 0.000000 2.604169 4.021051 4.574890 6.015947 6.256466 2.141757 1.105644 3.386589 2.620640 4.737922 2.171007 5.154477 3.988161 1.781949 0.000000 4.225679 5.562071 5.718830 7.418911 7.768458 3.506395 2.201684 4.428397 4.233764 6.109008 1.105271 6.722978 4.534786 2.520420 2.515621 0.000000 4.165197 4.760928 4.493174 6.287290 6.822126 2.829105 2.211103 3.340801 3.737136 5.010705 1.105730 5.982599 3.424335 2.570394 3.103202 1.790467 0.000000 2.922954 4.264051 4.934445 6.180196 6.345311 2.811192 2.194562 3.906044 3.032325 5.001644 1.103795 5.264596 4.548838 3.103479 2.505307 1.787701 1.790950 0.000000 2.866130 2.194077 4.549266 3.223970 2.152780 4.333816 5.442350 4.925238 2.949643 3.308624 5.984670 1.084646 6.438880 6.353974 5.328398 6.913742 6.387494 5.382313 0.000000 5.216661 4.800718 3.247710 5.638965 6.631915 2.843655 2.906714 2.179174 4.238640 4.357982 3.252626 6.170491 1.104564 2.472381 3.968030 3.875692 2.662930 4.099686 6.920031 0.000000 5.316869 4.782298 3.140681 5.522612 6.547071 2.939714 3.132601 2.173976 4.302288 4.273235 4.159711 6.135430 1.106584 2.432778 3.906036 4.713760 3.981469 5.006166 6.912053 1.779270 0.000000 5.835192 4.700181 2.466298 4.848446 6.077357 3.443909 4.111518 2.144192 4.645048 3.788417 4.786323 5.958236 1.100316 3.734237 5.059534 5.542626 4.266206 5.471793 6.887784 1.796355 1.789704 0.000000 5.541561 3.192307 2.865087 1.016698 2.108979 4.893928 6.409282 4.210810 4.550882 2.159308 7.134582 3.128898 5.268111 6.838710 6.883490 8.215160 6.974974 7.038648 4.146425 6.048568 5.898154 5.001361 0.000000 C8H10N4O 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 0 168.11179999999996 AuxInfo=1/0/N:11,13,7,12,8,6,9,10,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1/rA:23O1NN2NN2C3CC3C3C3CC3CHHHHHHHHHH/rB:;;;s4;;s6;s3s6;s1s2s6;s2s3s4;s7;s2s5;s8;s7;s7;s11;s11;s11;s12;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4027898 0.6525971 0.4672512 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= 4851 NPrTT= 25056 LenC2= 4581 LenP2D= 16060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.11D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -604.009577519902 -603.113176910945 0.896400608957 -603.842831836626 -0.729654925681 -604.241051274883 -0.398219438258 -604.240836979390 0.000214295493 -604.300724920400 -0.059887941010 -604.304668823611 -0.003943903211 -604.305077898683 -0.000409075072 -604.305174734157 -0.000096835474 -604.305183882551 -0.000009148394 -604.305350380477 -0.000166497925 -604.305349707358 0.000000673118 -604.305350670665 -0.000000963307 -604.305350661259 0.000000009406 -604.305350696319 -0.000000035060 -604.305350700300 -0.000000003982 -604.305350700705 -0.000000000404 -604.305350700761 -0.000000000056 -604.305350700749 0.000000000013 -604.305350701 19 6.015651565825e+02 -2.978126523029e+03 9.872927647866e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 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= 11325 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861786. 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= 11325 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= 6.72D-15 1.39D-09 XBig12= 3.83D+02 1.29D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 2.14D+02 3.25D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 7.14D-01 8.57D-02. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 6.07D-04 2.64D-03. 49 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 1.07D-07 3.99D-05. 8 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 8.14D-12 3.69D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 1.51D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 335 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.773 -0.639 130.295 5.061 2.807 63.476 285.074 17.514 320.740 18.928 17.208 101.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT874S 2018-03-12T15:11:37.000+01:00 -18.74402 -14.10182 -14.09358 -14.07602 -14.01262 -10.03780 -10.01571 -9.99788 -9.96692 -9.92121 -9.90041 -9.89941 -9.88309 -1.03569 -0.95572 -0.90528 -0.86635 -0.79391 -0.74425 -0.68478 -0.67452 -0.63288 -0.61104 -0.57976 -0.55151 -0.51332 -0.49513 -0.49391 -0.46505 -0.44788 -0.40287 -0.39039 -0.38221 -0.37520 -0.36964 -0.35574 -0.34668 -0.33369 -0.33195 -0.30956 -0.30067 -0.29124 -0.28957 -0.25540 -0.24085 -0.22041 -0.19734 -0.08368 -0.05601 -0.02998 0.03344 0.05934 0.06968 0.08236 0.08745 0.11094 0.11444 0.12550 0.12645 0.13940 0.14555 0.14882 0.15810 0.17422 0.18286 0.19293 0.19829 0.20400 0.21601 0.22695 0.23497 0.25187 0.25543 0.26130 0.26729 0.27020 0.28418 0.29721 0.29870 0.30151 0.31317 0.31915 0.34457 0.35322 0.36427 0.37210 0.39484 0.39999 0.40898 0.41877 0.43674 0.44872 0.46912 0.47958 0.50033 0.50592 0.51495 0.52789 0.53449 0.55338 0.57017 0.58520 0.60178 0.63059 0.66538 0.68887 0.69220 0.71940 0.74540 0.80299 0.80396 0.81064 0.83411 0.86839 0.88683 0.92000 0.93089 0.94224 0.95829 1.01543 1.04755 1.07247 1.08812 1.10807 1.11017 1.12542 1.13460 1.15726 1.17407 1.19935 1.24529 1.27038 1.33272 1.38711 1.41271 1.49977 1.72242 22.32635 22.41268 22.44779 22.56921 22.59129 22.62642 22.65787 22.72101 31.38156 31.43534 31.46506 31.53140 41.56719 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 N N N N C C C C C C C C H H H H H H H H H H -0.257746 -0.264206 -0.027736 -0.409693 0.001357 0.135240 -0.502975 0.125858 0.175286 0.146156 -0.690507 -0.159577 -0.794315 0.213438 0.239824 0.220343 0.207170 0.249090 0.304682 0.235280 0.240026 0.256031 0.356973 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N N C C C C C C C C -0.257746 -0.264206 -0.027736 -0.052720 0.001357 0.135240 -0.049712 0.125858 0.175286 0.146156 -0.013904 0.145106 -0.062978 0.00000 9.52751059e-02 1.05619394e+00 1.10591824e-01 1.56773271e+02 -6.39455232e-01 1.30294702e+02 5.06104741e+00 2.80683653e+00 6.34760934e+01 -14.5887 -7.0982 0.0006 0.0007 0.0010 4.9834 40.0765 75.9855 120.8629 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 39.1271 75.9781 120.8603 132.4460 165.9553 205.3579 214.6187 281.0222 317.2449 319.3796 323.1702 401.8556 469.1551 491.6200 571.2097 585.1832 596.7586 610.3578 645.9183 695.7339 746.5500 765.4696 781.7648 814.5206 851.7517 920.7725 960.3882 985.6192 1028.6569 1037.2189 1046.8140 1064.9394 1128.4058 1137.5086 1191.6483 1223.8155 1259.7408 1268.3304 1306.4346 1314.6034 1327.8502 1376.0380 1387.9666 1400.1989 1456.9266 1464.5854 1471.3047 1473.3921 1476.3001 1487.5848 1521.2356 1569.4728 1640.2709 2980.5207 2986.8170 3005.0304 3056.5061 3066.1064 3076.6777 3093.1108 3120.3505 3278.3775 3636.5544 2.5511 4.1628 1.0570 3.9620 5.3087 4.2758 1.1739 4.5614 2.7648 2.8228 5.7196 5.9012 6.3235 4.4111 1.8904 7.7655 2.7651 3.2765 2.7739 7.7185 3.1698 4.9776 1.5989 1.4694 4.4148 3.0014 2.9617 2.0852 3.1157 1.5680 2.1546 1.9587 2.8679 3.3424 1.8656 3.7415 7.1457 1.3783 4.9601 1.5362 1.7802 1.5046 1.2900 1.9793 1.3303 1.2517 1.1930 1.8260 1.0685 1.0702 5.2378 9.0996 10.1530 1.0351 1.0391 1.0600 1.1006 1.0959 1.1005 1.1012 1.0986 1.1005 1.0832 0.0023 0.0142 0.0091 0.0409 0.0861 0.1062 0.0319 0.2122 0.1639 0.1696 0.3519 0.5615 0.8201 0.6281 0.3634 1.5668 0.5802 0.7192 0.6819 2.2012 1.0409 1.7184 0.5757 0.5744 1.8871 1.4993 1.6095 1.1935 1.9424 0.9939 1.3911 1.3088 2.1515 2.5481 1.5608 3.3016 6.6813 1.3064 4.9879 1.5642 1.8493 1.6785 1.4641 2.2863 1.6637 1.5819 1.5216 2.3356 1.3721 1.3953 7.1415 13.2063 16.0945 5.4175 5.4619 5.6394 6.0583 6.0703 6.1377 6.2074 6.3022 6.9688 8.4401 0.1709 2.9282 0.0935 1.9646 1.4066 0.0997 0.2650 1.7055 1.0744 4.0709 1.7652 3.8965 1.0984 1.1478 73.9954 2.4610 19.2131 8.2303 51.3871 1.2665 9.4747 19.7436 19.3416 24.2382 22.9452 3.1193 7.8030 1.0187 15.1338 5.8201 0.9950 16.6602 15.0986 3.6514 28.1571 13.1753 9.9133 13.8730 26.5396 5.5125 20.9112 29.5256 10.1017 77.4723 28.1329 14.2443 10.9177 1.9710 8.4102 15.3039 43.0818 419.9353 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