Gaussian 09 GINC-KIMIK2024 CBGUSER 000248809 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.12309999999997 0 1 AuxInfo=1/0/N:11,7,8,9,10,12,5,6,13,3,4,1,2/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:25N2N2NNC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:s1;;;;;s5;s5;s6s7;s6s8;s5;s1s6;s2s3s4;s7;s8;s9;s10;s11;s11;s11;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13577.inp" -scrdir="/scratch/" chk=000248809.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000248809 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 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 2 12 13 13 22 23 13 24 25 7 8 11 9 10 12 9 14 10 15 16 17 18 19 20 21 1.38 1.3068 1.332 1.4274 1.0149 1.0202 1.4196 1.019 1.0125 1.4053 1.4036 1.494 1.4067 1.4047 1.4762 1.394 1.088 1.3955 1.088 1.0895 1.0914 1.0981 1.0982 1.1004 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 13 13 22 13 13 24 7 7 8 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 5 5 5 18 18 19 1 1 6 2 2 3 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 12 13 22 23 23 24 25 25 8 11 11 10 12 12 9 14 14 10 15 15 7 16 16 8 17 17 18 19 20 19 20 20 6 21 21 3 4 4 115.3451 116.8811 115.1166 113.8077 110.8914 114.7672 116.9915 111.958 119.3578 120.221 120.4162 119.2339 118.759 122.0056 120.3272 119.9365 119.7363 120.3436 120.0063 119.6501 120.3668 120.0262 119.6064 120.3703 119.5787 120.051 112.3941 112.2907 110.6159 106.9365 107.1357 107.167 119.3011 125.1589 115.5392 117.0237 128.3032 114.6095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 2 2 1 1 22 22 23 23 24 24 25 25 8 8 11 11 7 7 11 11 7 7 7 8 8 8 10 10 12 12 9 9 12 12 9 9 10 10 5 5 14 14 5 5 15 15 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 2 12 12 13 13 13 13 13 13 13 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 13 6 21 3 4 2 4 2 4 2 3 2 3 9 14 9 14 10 15 10 15 18 19 20 18 19 20 7 16 7 16 8 17 8 17 1 21 1 21 6 16 6 16 6 17 6 17 169.2679 178.1415 -2.2091 167.086 -15.9914 134.6423 -42.7017 5.0514 -172.2927 17.7743 -165.241 151.9723 -31.043 -0.0269 179.9127 -179.2248 0.7149 0.1805 -179.7842 179.3767 -0.588 -152.8365 -32.2103 87.4619 27.9742 148.6004 -91.7273 0.2262 179.9498 179.7887 -0.4876 -0.0727 179.9092 -179.6204 0.3614 159.15 -20.5323 -21.3002 159.0175 -0.1769 -179.9017 179.8833 0.1585 -0.1305 179.8877 179.8343 -0.1475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4666 LenP2D= 15774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.79D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00498 0.01093 0.01449 0.01540 0.01640 0.01730 0.01807 0.01847 0.01962 0.02022 0.02062 0.02071 0.02091 0.02098 0.02108 0.02116 0.02526 0.03305 0.04012 0.07153 0.07254 0.14002 0.15404 0.15986 0.16000 0.16000 0.16000 0.16004 0.16007 0.16011 0.16066 0.16088 0.16244 0.21864 0.22003 0.22991 0.23703 0.24278 0.24900 0.25044 0.25611 0.26518 0.32656 0.33466 0.33664 0.33884 0.33929 0.34411 0.34668 0.34902 0.35049 0.35462 0.36243 0.41333 0.41503 0.42084 0.42735 0.44379 0.44491 0.44813 0.44960 0.45376 0.45643 0.46103 0.49993 0.51346 0.65904 0.71919 RFO step: Lambda=-3.46646791D-07. 1 2 3 0.00177930 0.00000190 0.00000000 0.00001148 0.00001136 0.00001136 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.67735 2.49309 2.54454 2.61735 1.92030 1.92347 2.60643 1.93485 1.91909 2.68106 2.68849 2.86970 2.68990 2.69357 2.77059 2.66416 2.07328 2.65816 2.07409 2.07395 2.06915 2.08738 2.08729 2.09395 2.08742 1.98790 1.93103 2.12229 2.02481 2.08265 1.97782 2.14576 2.11405 2.05682 2.11406 2.11212 2.05919 2.08024 2.14375 2.11284 2.08303 2.08731 2.11923 2.07770 2.08625 2.11226 2.08011 2.09081 2.10601 2.06928 2.10789 1.94659 1.94695 1.93914 1.88584 1.87060 1.87109 2.13722 2.09084 2.05512 2.04872 2.16386 2.07060 3.12346 3.14019 -0.00053 3.06849 -0.07691 2.78625 -0.35174 -0.00739 3.13780 0.04152 -3.10393 2.86590 -0.27954 0.00580 -3.13438 -3.11536 0.02764 -0.00597 3.13521 3.11521 -0.02679 -2.63490 -0.52430 1.56242 0.52777 2.63838 -1.55809 -0.00007 3.13652 -3.13939 -0.00279 -0.00007 -3.13829 3.13915 0.00094 3.13319 -0.00925 -0.00601 3.13473 -0.00289 -3.13946 3.13729 0.00073 0.00319 3.14133 -3.13799 0.00015 0.00028 0.00006 0.00006 0.00006 -0.00002 -0.00003 0.00006 0.00002 -0.00002 -0.00006 0.00000 -0.00003 -0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00006 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 -0.00013 -0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00003 0.00000 -0.00009 -0.00005 0.00001 -0.00002 0.00002 -0.00001 -0.00005 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00003 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00012 0.00016 0.00028 0.00000 0.00000 0.00005 0.00003 -0.00012 -0.00002 -0.00002 0.00002 -0.00002 0.00006 -0.00025 -0.00008 0.00000 -0.00012 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00004 0.00001 -0.00001 -0.00011 -0.00025 0.00002 -0.00007 -0.00023 -0.00020 0.00022 -0.00001 0.00000 0.00000 0.00000 0.00007 -0.00007 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00007 0.00008 -0.00010 -0.00009 -0.00010 0.00014 0.00007 0.00008 0.00009 -0.00030 0.00021 0.00015 -0.00016 0.00001 0.00052 0.00039 -0.00042 -0.00121 -0.00021 -0.00069 -0.00164 -0.00019 -0.00113 -0.00126 -0.00025 -0.00135 -0.00034 -0.00007 -0.00007 -0.00004 -0.00005 0.00009 0.00022 0.00007 0.00020 0.00015 0.00021 0.00019 0.00017 0.00023 0.00021 0.00007 0.00013 0.00009 0.00016 -0.00004 -0.00034 -0.00007 -0.00037 -0.00231 -0.00151 -0.00228 -0.00148 -0.00001 -0.00008 0.00000 -0.00007 -0.00004 0.00027 -0.00017 0.00014 0.00039 0.00006 0.00016 -0.00029 -0.00005 -0.00007 -0.00005 0.00004 0.00003 -0.00010 0.00005 -0.00001 -0.00004 0.00005 0.00007 0.00006 -0.00003 -0.00005 -0.00003 -0.00001 0.00000 0.00000 -0.00005 0.00000 -0.00006 -0.00016 -0.00020 0.00011 0.00009 0.00005 -0.00001 0.00031 0.00041 0.00002 0.00010 -0.00012 -0.00006 0.00005 0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00005 0.00004 -0.00003 -0.00001 0.00003 -0.00005 0.00002 0.00004 0.00004 0.00001 -0.00008 -0.00007 0.00004 -0.00008 0.00003 0.00006 -0.00023 0.00012 0.00011 0.00016 0.00020 -0.00004 -0.00037 -0.00035 0.00123 0.00121 0.00044 0.00042 -0.00059 -0.00058 0.00186 0.00188 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00004 -0.00004 -0.00007 0.00413 0.00409 0.00419 0.00417 0.00413 0.00422 0.00005 -0.00004 -0.00001 -0.00010 -0.00007 0.00007 0.00000 0.00013 0.00008 0.00032 0.00002 0.00026 -0.00002 0.00008 -0.00002 0.00008 0.00005 -0.00009 0.00008 -0.00006 0.00060 0.00019 0.00033 0.00000 -0.00005 -0.00006 0.00000 0.00008 -0.00009 -0.00012 0.00003 0.00001 -0.00006 0.00012 -0.00017 -0.00001 -0.00003 -0.00017 -0.00002 -0.00003 -0.00001 -0.00003 -0.00008 -0.00005 -0.00005 -0.00018 -0.00031 -0.00010 0.00015 0.00003 -0.00018 0.00016 0.00068 0.00001 0.00010 -0.00011 -0.00006 0.00012 -0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00003 -0.00004 0.00001 0.00002 -0.00012 0.00010 -0.00006 -0.00004 -0.00008 0.00007 0.00001 0.00013 0.00000 -0.00027 0.00027 -0.00008 -0.00004 0.00012 0.00069 0.00059 -0.00047 -0.00158 -0.00057 0.00053 -0.00043 0.00026 -0.00070 -0.00184 -0.00081 0.00050 0.00153 -0.00007 -0.00008 -0.00001 -0.00002 0.00008 0.00019 0.00003 0.00013 0.00428 0.00430 0.00437 0.00434 0.00435 0.00443 0.00012 0.00009 0.00008 0.00006 -0.00011 -0.00027 -0.00007 -0.00024 -0.00222 -0.00118 -0.00226 -0.00122 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00018 -0.00009 0.00007 2.67795 2.49328 2.54487 2.61735 1.92025 1.92341 2.60642 1.93492 1.91899 2.68094 2.68852 2.86970 2.68984 2.69369 2.77041 2.66415 2.07325 2.65798 2.07407 2.07392 2.06914 2.08736 2.08721 2.09390 2.08737 1.98773 1.93072 2.12219 2.02496 2.08267 1.97763 2.14592 2.11473 2.05683 2.11416 2.11201 2.05913 2.08036 2.14369 2.11284 2.08304 2.08730 2.11923 2.07766 2.08629 2.11228 2.08007 2.09082 2.10603 2.06916 2.10799 1.94653 1.94691 1.93905 1.88590 1.87061 1.87121 2.13722 2.09057 2.05539 2.04864 2.16382 2.07072 3.12414 3.14079 -0.00100 3.06691 -0.07747 2.78678 -0.35218 -0.00712 3.13711 0.03967 -3.10474 2.86640 -0.27801 0.00573 -3.13446 -3.11537 0.02762 -0.00589 3.13539 3.11524 -0.02666 -2.63062 -0.52000 1.56679 0.53212 2.64273 -1.55366 0.00005 3.13662 -3.13930 -0.00273 -0.00018 -3.13856 3.13908 0.00070 3.13097 -0.01044 -0.00827 3.13351 -0.00292 -3.13946 3.13727 0.00073 0.00320 3.14151 -3.13808 0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000037 0.006629 0.001779 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.325703e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 2 12 13 13 22 23 13 24 25 7 8 11 9 10 12 9 14 10 15 16 17 18 19 20 21 1.4168 1.3193 1.3465 1.385 1.0162 1.0179 1.3793 1.0239 1.0155 1.4188 1.4227 1.5186 1.4234 1.4254 1.4661 1.4098 1.0971 1.4066 1.0976 1.0975 1.0949 1.1046 1.1045 1.1081 1.1046 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 2 1 13 13 22 13 13 24 7 7 8 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 5 5 5 18 18 19 1 1 6 2 2 3 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 12 13 22 23 23 24 25 25 8 11 11 10 12 12 9 14 14 10 15 15 7 16 16 8 17 17 18 19 20 19 20 20 6 21 21 3 4 4 113.8985 110.6397 121.5982 116.0129 119.3269 113.3205 122.9433 121.1261 117.8471 121.1267 121.0156 117.9831 119.1891 122.8277 121.0569 119.349 119.594 121.4232 119.0433 119.5335 121.0234 119.1813 119.7947 120.6654 118.5609 120.7735 111.5315 111.552 111.1044 108.0506 107.1777 107.2053 122.4534 119.7966 117.75 117.383 123.98 118.6367 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 12 2 2 1 1 22 22 23 23 24 24 25 25 8 8 11 11 7 7 11 11 7 7 7 8 8 8 10 10 12 12 9 9 12 12 9 9 10 10 5 5 14 14 5 5 15 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 2 12 12 13 13 13 13 13 13 13 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 13 6 21 3 4 2 4 2 4 2 3 2 3 9 14 9 14 10 15 10 15 18 19 20 18 19 20 7 16 7 16 8 17 8 17 1 21 1 21 6 16 6 16 6 17 6 178.9609 179.9199 -0.0304 175.8117 -4.4064 159.6406 -20.1533 -0.4232 179.7829 2.3787 -177.842 164.2041 -16.0166 0.3324 -179.5869 -178.4968 1.5839 -0.3421 179.6342 178.4885 -1.5352 -150.9686 -30.04 89.52 30.2392 151.1679 -89.2722 -0.0042 179.7095 -179.8736 -0.1599 -0.0041 -179.8106 179.8602 0.0537 179.5186 -0.5302 -0.3442 179.607 -0.1656 -179.8775 179.7535 0.0416 0.1826 179.9848 -179.7936 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.12309999999997 AuxInfo=1/0/N:11,7,8,9,10,12,5,6,13,3,4,1,2/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:25N2N2NNC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:s1;;;;;s5;s5;s6s7;s6s8;s5;s1s6;s2s3s4;s7;s8;s9;s10;s11;s11;s11;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.379967 0.000000 3.600872 2.353606 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0.67652 -0.10462 0.28932 0.44667 -0.40071 -0.43607 -0.09797 -0.03109 0.01831 -0.01643 -0.01040 0.04967 0.04399 0.20236 0.34462 -0.11888 -0.27968 0.34525 0.21836 -0.00578 0.11680 0.00338 0.00573 -0.00024 -0.00028 0.00064 0.00050 0.00000 0.00093 0.00043 -0.00344 0.00548 0.00927 -0.00005 0.00089 0.00011 0.00009 0.00040 0.00087 -0.00002 0.00008 0.00006 0.00002 0.00010 0.00009 0.00008 0.00004 -0.00589 -0.00775 0.00096 0.00313 -0.01157 0.00679 -0.00120 -0.00949 -0.02938 -0.00970 0.02458 -0.01978 0.13299 -0.06664 0.04422 -0.00866 0.06542 0.02662 0.00586 0.00033 0.00093 -0.00127 0.01567 0.01117 -0.01458 -0.04142 -0.02191 -0.00243 0.04430 -0.01326 0.03211 -0.00736 -0.06264 0.00578 0.06288 0.01282 -0.15947 0.30679 -0.80159 0.99295 -0.42337 0.05755 -0.62203 -0.91594 0.65121 0.35712 0.28481 0.05799 0.04028 -0.35892 -0.07253 0.21264 -0.19780 0.36750 0.11279 -0.31726 -0.23465 -0.09535 0.21002 -0.35288 0.08706 0.08158 -0.41883 -0.83170 -0.05455 0.17055 -0.43133 -0.02987 0.22072 0.07290 0.10700 0.17360 -0.04371 0.07148 -0.13972 0.12928 0.16611 -0.02118 0.18493 -0.11064 -0.13078 -0.07022 -0.04399 0.16274 0.26433 -0.27829 0.15584 0.06509 0.44370 -0.64405 0.17809 0.40229 -0.35559 0.17483 -0.45921 0.00631 0.83342 -0.65612 -0.19068 0.71685 0.37943 0.25116 -0.25377 -0.63291 0.10868 1.16320 -0.47797 -1.16431 0.02214 -0.53698 -0.66737 0.05498 0.29481 0.08336 0.00176 -0.11107 0.00340 -0.03379 -0.00836 -0.00906 -0.15132 -0.29766 0.09197 0.30264 -0.39073 -0.24737 -0.01620 -0.04126 -0.00908 -0.03517 0.00109 0.00116 -0.00058 0.00048 0.00064 -0.00262 -0.00125 -0.04158 0.01286 -0.00970 0.00869 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|24 H 1S|2S|25 H 1S|2S 1.15981 0.83025 0.89301 0.77431 0.87864 1.15243 0.86327 -0.03599 0.28730 0.29896 1.15975 0.83034 0.88768 0.74669 0.85198 1.08060 0.98459 -0.04432 0.28623 0.33643 1.15926 0.83115 0.83713 0.75867 0.94746 1.06588 1.08876 0.18354 0.35105 0.37498 1.15921 0.83123 0.83416 0.74393 1.00656 0.95516 1.15317 0.21557 0.20020 0.49431 1.17439 0.81404 0.76107 0.35355 0.90866 0.91419 0.76775 -0.12786 -0.20396 0.17082 1.17435 0.81398 0.75936 0.39766 0.91101 0.91796 0.78822 -0.11342 -0.23458 0.17456 1.17436 0.81404 0.75143 0.53286 0.93128 0.91637 0.78431 0.14405 0.10634 0.24562 1.17436 0.81402 0.75164 0.53410 0.92388 0.92690 0.77971 0.05909 0.19796 0.24297 1.17436 0.81402 0.75302 0.53688 0.92695 0.92849 0.77163 0.07070 0.17117 0.23842 1.17436 0.81399 0.75417 0.53757 0.93945 0.91863 0.76542 0.12508 0.11414 0.22418 1.17416 0.81430 0.72486 0.72083 0.88958 0.93212 0.92747 0.15574 0.24707 0.23512 1.17440 0.81405 0.76970 0.50736 0.89855 0.92750 0.76282 0.08727 0.21216 0.22323 1.17453 0.81456 0.79185 0.20961 0.86850 0.82771 0.79441 0.02892 0.13983 0.17429 0.52046 0.24503 0.52051 0.24493 0.51934 0.24994 0.51521 0.22718 0.51305 0.26138 0.51271 0.26159 0.50976 0.25423 0.51178 0.26380 0.50160 0.20481 0.49264 0.19164 0.48906 0.17844 0.49996 0.19545 1.5401 1.1878 -0.7868 2.0980 -48.3384 -66.0473 -82.7667 3.6361 -3.3762 0.2886 17.3791 -0.3298 -17.0492 3.6361 -3.3762 0.2886 111.5878 0.9419 -5.7982 15.8448 4.0686 -27.9124 -6.1653 -6.1094 -4.9269 -10.8988 -3692.8283 -436.9378 -155.2455 -56.0216 -126.2063 25.7509 2.9774 8.4773 6.3486 -750.0457 -886.0066 -114.1854 -21.0068 0.1484 -22.9992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.12309999999997 AuxInfo=1/0/N:11,7,8,9,10,12,5,6,13,3,4,1,2/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:25N2N2NNC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:s1;;;;;s5;s5;s6s7;s6s8;s5;s1s6;s2s3s4;s7;s8;s9;s10;s11;s11;s11;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.416791 0.000000 3.562017 2.333878 0.000000 2.624830 2.406542 2.377348 0.000000 5.190754 6.525764 8.751632 7.324997 0.000000 2.442529 3.687259 5.972128 4.897894 2.875364 0.000000 4.905185 6.086177 8.403031 7.333192 1.418756 2.466231 0.000000 4.352542 5.758549 7.843074 6.181995 1.422687 2.460793 2.433638 0.000000 3.711785 4.777940 7.109903 6.264355 2.462559 1.423436 1.409815 2.811080 0.000000 2.948016 4.357838 6.441455 4.867066 2.467658 1.425377 2.819294 1.406635 2.441693 0.000000 6.684589 8.034785 10.239739 8.716301 1.518578 4.393714 2.558593 2.560579 3.857262 3.859124 0.000000 1.319287 2.293963 4.621206 3.942933 4.340949 1.466131 3.794633 3.820017 2.492247 2.539104 5.859238 0.000000 2.272730 1.346513 1.385044 1.379262 7.430857 4.714489 7.173642 6.477847 5.940661 5.081477 8.904760 3.459321 0.000000 5.856454 6.949924 9.282176 8.350758 2.177706 3.454870 1.097133 3.431143 2.172329 3.916402 2.763117 4.663846 8.103920 0.000000 5.022722 6.438436 8.368855 6.485811 2.178254 3.451151 3.428843 1.097562 3.908635 2.169173 2.759429 4.705146 6.986963 4.339469 0.000000 4.010374 4.809150 7.115157 6.632173 3.452489 2.180373 2.174786 3.908551 1.097486 3.437683 4.732219 2.692861 6.085265 2.496969 5.006104 0.000000 2.638554 4.024658 5.863427 4.029750 3.461161 2.173232 3.914213 2.180274 3.430758 1.094947 4.739650 2.756955 4.481142 5.011301 2.507923 4.338064 0.000000 7.033667 8.423890 10.541445 8.833728 2.181164 4.912674 3.431423 2.727202 4.612855 4.114451 1.104596 6.360757 9.175053 3.756812 2.517291 5.562768 4.824011 0.000000 7.296951 8.592365 10.854621 9.459468 2.181383 4.915914 2.726488 3.434886 4.116412 4.617970 1.104548 6.350664 9.548634 2.521664 3.754747 4.817497 5.571910 1.787808 0.000000 7.139331 8.478867 10.659574 9.148379 2.178455 4.889982 3.090336 3.090161 4.352180 4.352215 1.108070 6.328111 9.338707 3.200865 3.193471 5.184791 5.189538 1.780707 1.780985 0.000000 2.099769 2.465269 4.721485 4.584906 4.933522 2.208586 4.095535 4.669005 2.687783 3.508837 6.426186 1.104616 3.795310 4.770037 5.635999 2.417741 3.847813 7.043309 6.777168 6.882151 0.000000 4.368211 3.248754 1.016179 2.626021 9.522789 6.804253 9.255392 8.536839 7.994343 7.152299 10.990263 5.504279 2.103774 10.163767 8.978561 8.047873 6.476555 11.219948 11.631835 11.430844 5.671217 0.000000 3.857407 2.466816 1.017859 3.275550 8.985185 6.132010 8.479988 8.208274 7.124840 6.803323 10.495835 4.698275 2.047185 9.278306 8.837810 6.973677 6.365231 10.886582 11.039310 10.910822 4.557824 1.755525 0.000000 2.175276 2.543635 3.261995 1.023877 6.405616 4.153306 6.525102 5.212461 5.561334 3.939544 7.761767 3.435567 2.017123 7.574322 5.473292 6.060592 3.043404 7.841359 8.533554 8.200092 4.266919 3.625543 4.056417 0.000000 3.612239 3.317939 2.635922 1.015536 8.164107 5.842091 8.254921 6.956103 7.225834 5.696525 9.510958 4.931216 2.111182 9.289048 7.151118 7.619671 4.777565 9.570649 10.301796 9.905210 5.569796 2.534387 3.636384 1.776124 0.000000 2.9867697 0.2773628 0.2542994 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= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4658 LenP2D= 15755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.92D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -568.148759183377 -568.208181708173 -0.059422524796 -568.352216310981 -0.144034602808 -568.355485215179 -0.003268904198 -568.382774770448 -0.027289555269 -568.384314547179 -0.001539776731 -568.384408286919 -0.000093739740 -568.384424191257 -0.000015904338 -568.384426332773 -0.000002141516 -568.384395645505 0.000030687268 -568.384395654249 -0.000000008744 -568.384395766003 -0.000000111754 -568.384395831564 -0.000000065561 -568.384395839617 -0.000000008053 -568.384395840007 -0.000000000390 -568.384395840037 -0.000000000030 -568.384395840061 -0.000000000024 -568.384395840 17 5.659430214838e+02 -2.729041432718e+03 8.921024472262e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.05902978e-01 4.67312372e-01 -3.09533700e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001475795 0.017496657 -0.004735069 0.022311791 -0.010388189 0.006198898 -0.016252766 0.000472642 -0.010741844 -0.007092774 -0.013110925 0.016133886 -0.008089660 0.000806027 -0.003048469 0.017711013 -0.008880044 0.001012913 -0.002338213 -0.002635905 -0.001250465 0.003516681 0.002966477 0.000652840 0.000096034 -0.007143234 0.001194418 0.004105987 0.011577244 0.002298270 -0.011182597 0.003080539 -0.000413643 -0.019171659 0.001129383 -0.001544207 0.012532064 0.004305095 -0.003102803 -0.004688523 -0.003128366 -0.001830362 -0.002490063 0.005274639 0.000977484 0.002547366 -0.004646724 -0.000795347 0.003225581 -0.000224177 0.000475180 0.000451951 0.004454119 0.000048425 -0.001807715 -0.003344344 -0.002422521 -0.003599290 -0.000380284 0.003933853 0.007640350 -0.000729263 -0.001208322 0.007552936 0.007618370 -0.005315285 -0.005997438 -0.001245994 0.006451649 -0.008603880 -0.005889760 -0.004307511 0.011098622 0.002566017 0.001338032 0.022311791 0.007267790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -568.397829476756 -568.397882397928 -0.000052921172 -568.397881679440 0.000000718488 -568.397882844098 -0.000001164658 -568.397871299860 0.000011544238 -568.397871268718 0.000000031142 -568.397871412253 -0.000000143535 -568.397871450753 -0.000000038500 -568.397871464835 -0.000000014082 -568.397871465125 -0.000000000291 -568.397871465146 -0.000000000021 -568.397871465151 -0.000000000005 -568.397871465 12 5.656137128233e+02 -2.725587293014e+03 8.906702912856e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.018227 -14.011328 -14.003895 -13.981125 -10.001686 -9.910666 -9.907295 -9.903191 -9.895802 -9.894079 -9.894027 -9.892334 -9.886795 -0.914660 -0.853799 -0.804436 -0.770800 -0.732332 -0.688405 -0.663498 -0.621692 -0.567577 -0.541734 -0.532199 -0.510528 -0.496571 -0.477256 -0.436146 -0.427747 -0.418366 -0.393225 -0.387718 -0.368626 -0.365561 -0.361289 -0.352758 -0.331048 -0.321418 -0.299386 -0.287330 -0.286123 -0.273406 -0.228408 -0.219200 -0.215831 -0.171475 -0.160001 -0.062196 -0.027044 0.012266 0.037769 0.046800 0.079665 0.097597 0.106731 0.108869 0.116479 0.125507 0.136508 0.146892 0.160051 0.165121 0.170892 0.177456 0.180163 0.195768 0.201354 0.212763 0.233217 0.238608 0.254040 0.268004 0.280126 0.281467 0.292720 0.303073 0.315476 0.322484 0.339340 0.348001 0.355169 0.362423 0.367942 0.378410 0.392156 0.398189 0.404277 0.407825 0.413963 0.422822 0.434971 0.440323 0.444281 0.449321 0.458906 0.465801 0.467038 0.487815 0.499815 0.511428 0.525942 0.548092 0.559443 0.585454 0.622246 0.629497 0.642083 0.647924 0.667516 0.680948 0.695331 0.710191 0.757078 0.762755 0.770686 0.825117 0.867666 0.896774 0.903067 0.943909 0.946169 0.968386 0.979682 0.986271 1.017878 1.040020 1.052782 1.079782 1.089065 1.100383 1.111868 1.155976 1.215478 1.257651 1.274165 1.290463 1.358820 1.399260 1.427205 1.468007 1.547929 22.308146 22.369739 22.532285 22.584067 22.597848 22.650555 22.682101 22.726157 22.795956 31.422524 31.476658 31.518258 31.563134 22.046750 22.046624 22.046857 22.047324 15.960466 15.953718 15.956798 15.954875 15.954814 15.954790 15.955212 15.954655 15.956219 1.906618 2.001565 2.015909 1.520510 1.868873 1.640057 1.601505 1.540779 1.741228 1.436696 1.541335 1.446895 1.421183 1.416292 1.380610 1.388607 1.569150 1.397128 1.376260 1.199445 0.987713 1.191991 1.470459 1.202692 1.081641 1.541264 1.400862 1.333481 1.735330 1.695593 1.302892 1.142315 1.876285 1.644590 1.625592 1.357764 1.736027 1.945020 1.334757 1.629201 1.131887 1.172646 1.223634 1.523997 1.238394 1.481675 1.113513 1.248115 1.376768 1.218935 2.023092 1.019389 1.588897 1.420633 1.196170 1.087280 1.426974 1.393721 1.367887 1.206499 1.370034 1.391007 1.182726 1.224925 1.344891 1.367124 1.363229 1.220046 2.137211 2.121792 2.141000 1.952696 2.008647 1.705485 1.713149 1.777722 1.905988 1.902363 2.545141 1.918777 1.596854 2.628248 2.189567 2.247672 2.648349 2.758769 1.631279 2.001397 2.310124 2.190914 2.481928 2.142814 2.190627 3.263428 2.108957 1.943420 2.722914 2.441839 2.074279 2.435097 2.377920 2.603323 2.493311 2.620872 3.194725 3.084762 2.951597 2.905630 2.959700 2.953327 2.928469 2.926308 2.785039 2.946475 2.753067 2.716498 2.683684 2.535833 2.698086 2.705447 2.856622 2.837712 2.840293 2.925206 3.500739 3.849531 2.925175 3.864613 57.412433 57.402191 57.414581 57.408002 57.406140 57.391449 57.386116 57.397606 57.381054 80.074405 80.073577 80.089390 80.047670 5.656137128233D+02 PT1119.700S 2018-01-26T21:39:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N N N C C C C C C C C C H H H H H H H H H H H H -0.101988 -0.119970 -0.597878 -0.593493 0.467356 0.410902 -0.400648 -0.404636 -0.385657 -0.366987 -0.821261 -0.377045 0.175793 0.234517 0.234562 0.230725 0.257604 0.225571 0.225700 0.236018 0.224420 0.293591 0.315713 0.332506 0.304582 0.00000 -9.91067 -9.90729 -9.90319 -9.89580 -9.89408 -9.89403 -9.89233 -9.88679 -0.91466 -0.85380 -0.80444 -0.77080 -0.73233 -0.68841 -0.66350 -0.62169 -0.56758 -0.54173 -0.53220 -0.51053 -0.49657 -0.47726 -0.43615 -0.42775 -0.41837 -0.39323 -0.38772 -0.36863 -0.36556 -0.36129 -0.35276 -0.33105 -0.32142 -0.29939 -0.28733 -0.28612 -0.27341 -0.22841 -0.21920 -0.21583 -0.17147 -0.16000 -0.06220 -0.02704 0.01227 0.03777 0.04680 0.07967 0.09760 0.10673 0.10887 0.11648 0.12551 0.13651 0.14689 0.16005 0.16512 0.17089 0.17746 0.18016 0.19577 0.20135 0.21276 0.23322 0.23861 0.25404 0.26800 0.28013 0.28147 0.29272 0.30307 0.31548 0.32248 0.33934 0.34800 0.35517 0.36242 0.36794 0.37841 0.39216 0.39819 0.40428 0.40782 0.41396 0.42282 0.43497 0.44032 0.44428 0.44932 0.45891 0.46580 0.46704 0.48781 0.49982 0.51143 0.52594 0.54809 0.55944 0.58545 0.62225 0.62950 0.64208 0.64792 0.66752 0.68095 0.69533 0.71019 0.75708 0.76276 0.77069 0.82512 0.86767 0.89677 0.90307 0.94391 0.94617 0.96839 0.97968 0.98627 1.01788 1.04002 1.05278 1.07978 1.08906 1.10038 1.11187 1.15598 1.21548 1.25765 1.27417 1.29046 1.35882 1.39926 1.42721 1.46801 1.54793 22.30815 22.36974 22.53229 22.58407 22.59785 22.65056 22.68210 22.72616 22.79596 31.42252 31.47666 31.51826 31.56313 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.01823 -14.01133 -14.00390 -13.98113 -10.00169 -9.91067 -9.90729 -9.90319 -9.89580 -9.89408 -9.89403 -9.89233 -9.88679 -0.91466 -0.85380 -0.80444 -0.77080 -0.73233 -0.68841 -0.66350 -0.62169 -0.56758 -0.54173 -0.53220 -0.51053 -0.49657 -0.47726 -0.43615 -0.42775 -0.41837 -0.39323 -0.38772 -0.36863 -0.36556 -0.36129 -0.35276 -0.33105 -0.32142 -0.29939 -0.28733 -0.28612 -0.27341 -0.22841 -0.21920 -0.21583 -0.17147 -0.16000 -0.06220 -0.02704 0.01227 0.03777 0.04680 0.07967 0.09760 0.10673 0.10887 0.11648 0.12551 0.13651 0.14689 0.16005 0.16512 0.17089 0.17746 0.18016 0.19577 0.20135 0.21276 0.23322 0.23861 0.25404 0.26800 0.28013 0.28147 0.29272 0.30307 0.31548 0.32248 0.33934 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-0.06084 0.08310 0.25369 -0.10446 -0.07006 0.21610 0.11172 -0.22174 -0.20322 -0.21960 0.04158 0.02914 -0.02979 0.45254 0.12931 0.27162 -0.71051 0.53102 0.31604 1.52543 0.55704 -1.17096 1.21237 0.01145 -1.42749 -0.44761 0.06168 0.14812 0.17207 -0.20623 -0.12179 0.12186 -0.15743 0.04818 -0.25686 0.40627 0.02323 -0.13892 -0.22967 -0.43481 -0.45122 0.33658 -0.57877 0.01449 0.03198 -0.13974 0.00062 -0.00533 -0.00368 -0.00481 -0.00342 0.00114 -0.00011 0.00449 0.00334 -0.01872 0.00534 -0.00620 -0.00249 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|24 H 1S|2S|25 H 1S|2S 1.15985 0.83021 0.89225 0.78952 0.87803 1.13977 0.85620 -0.01581 0.29118 0.31300 1.15987 0.83023 0.89341 0.77853 0.82604 1.07102 0.98358 -0.01863 0.28044 0.35065 1.15906 0.83139 0.82162 0.72055 0.95028 0.99753 1.20783 0.16929 0.22769 0.53762 1.15905 0.83142 0.82149 0.71485 1.01456 0.94413 1.20105 0.23227 0.16409 0.53825 1.17443 0.81408 0.75910 0.38403 0.89882 0.91424 0.75291 -0.13117 -0.21642 0.20848 1.17438 0.81399 0.75872 0.41168 0.90999 0.91864 0.77480 -0.11980 -0.29089 0.21328 1.17439 0.81407 0.75091 0.54690 0.92654 0.91897 0.76721 0.14291 0.09449 0.25388 1.17440 0.81405 0.75099 0.54840 0.91765 0.92882 0.76427 0.04331 0.18194 0.25770 1.17440 0.81404 0.75236 0.55209 0.92038 0.93107 0.75584 0.06706 0.15682 0.25641 1.17438 0.81402 0.75275 0.54963 0.93508 0.92352 0.75004 0.12406 0.11347 0.23538 1.17420 0.81433 0.72366 0.72882 0.87769 0.92857 0.92305 0.15757 0.24604 0.23426 1.17439 0.81408 0.76726 0.51604 0.89644 0.92764 0.76770 0.07658 0.22254 0.22728 1.17449 0.81457 0.79563 0.14825 0.87252 0.85279 0.78957 0.01221 0.11203 0.17516 0.51659 0.25684 0.51661 0.25865 0.51562 0.26141 0.51428 0.24168 0.51016 0.26626 0.51011 0.26608 0.50682 0.25870 0.51145 0.26092 0.49399 0.19840 0.48675 0.18007 0.47411 0.17045 0.49414 0.20329 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N N N C C C C C C C C C H H H H H H H H H H H H -0.134210 -0.155136 -0.622863 -0.621168 0.441503 0.435216 -0.390269 -0.381536 -0.380471 -0.372331 -0.808196 -0.389941 0.252787 0.226579 0.224736 0.222967 0.244037 0.223579 0.223804 0.234485 0.227629 0.307605 0.333181 0.355446 0.302564 0.00000 1.05744836e+00 7.90229284e-01 4.20015802e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6878 2.0086 0.0011 3.3554 -39.4136 -66.3979 -83.6102 7.8293 -1.0603 0.7711 23.7270 -3.2573 -20.4697 7.8293 -1.0603 0.7711 174.8592 1.8664 1.1325 15.4481 29.0214 -7.1730 -3.6656 -3.1174 1.7256 1.1200 -3300.8263 -471.6251 -96.2019 117.5007 -76.0857 43.8180 2.7781 -16.0739 -0.1117 -742.3352 -893.1586 -118.4255 9.2990 12.4682 -7.6944 0 -568.3978715 6.389E-9 6.12E-5 17.6404274,-2.4217375,-15.2186898,5.8209177,-0.7882957,0.5732746 C01 [X(C9H12N4)] 1.0574484 0.7902293 0.00042 @ -0.000200140 0.000238276 0.000044777 0.000211980 -0.000246851 -0.000042601 0.000039788 -0.000044029 0.000073299 -0.000015406 0.000074261 0.000031849 0.000006651 -0.000081867 0.000005704 -0.000017059 -0.000027172 -0.000009752 -0.000036391 0.000040856 -0.000032147 0.000045959 0.000020930 0.000042037 0.000024045 0.000026335 -0.000000314 -0.000062943 0.000017023 -0.000019098 0.000014592 -0.000008825 -0.000004749 -0.000024408 -0.000089491 0.000079083 -0.000003456 0.000051328 -0.000090188 0.000018749 0.000009671 0.000006355 -0.000000765 -0.000019769 -0.000004389 -0.000002865 0.000011594 0.000001490 -0.000001097 -0.000004272 -0.000003987 -0.000009930 -0.000025114 -0.000021624 0.000007380 0.000005241 0.000029811 0.000018575 0.000029753 -0.000011659 -0.000004189 0.000023036 -0.000029486 -0.000012964 -0.000017003 -0.000002731 0.000024066 0.000032062 -0.000010200 -0.000017961 0.000009116 -0.000036924 -0.000002209 -0.000025091 0.000005442 164.12309999999997 AuxInfo=1/0/N:11,7,8,9,10,12,5,6,13,3,4,1,2/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:25N2N2NNC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:s1;;;;;s5;s5;s6s7;s6s8;s5;s1s6;s2s3s4;s7;s8;s9;s10;s11;s11;s11;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000248809 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H12N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.12309999999997 0 1 AuxInfo=1/0/N:11,7,8,9,10,12,5,6,13,3,4,1,2/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:25N2N2NNC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:s1;;;;;s5;s5;s6s7;s6s8;s5;s1s6;s2s3s4;s7;s8;s9;s10;s11;s11;s11;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14162.inp" -scrdir="/scratch/" chk=000248809-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000248809 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 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000061 0.163582 0.034578 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.653492e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 700.9054223061 154 360 154 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.12309999999997 AuxInfo=1/0/N:11,7,8,9,10,12,5,6,13,3,4,1,2/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:25N2N2NNC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:s1;;;;;s5;s5;s6s7;s6s8;s5;s1s6;s2s3s4;s7;s8;s9;s10;s11;s11;s11;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.416791 0.000000 3.562017 2.333878 0.000000 2.624830 2.406542 2.377347 0.000000 5.190754 6.525763 8.751631 7.324997 0.000000 2.442529 3.687258 5.972128 4.897894 2.875365 0.000000 4.905186 6.086177 8.403031 7.333192 1.418757 2.466231 0.000000 4.352542 5.758549 7.843074 6.181995 1.422686 2.460794 2.433639 0.000000 3.711785 4.777940 7.109903 6.264355 2.462559 1.423437 1.409815 2.811080 0.000000 2.948016 4.357838 6.441455 4.867066 2.467657 1.425377 2.819294 1.406636 2.441693 0.000000 6.684589 8.034785 10.239738 8.716300 1.518578 4.393714 2.558594 2.560578 3.857262 3.859123 0.000000 1.319287 2.293963 4.621206 3.942932 4.340948 1.466131 3.794633 3.820017 2.492246 2.539104 5.859237 0.000000 2.272729 1.346513 1.385044 1.379262 7.430856 4.714488 7.173641 6.477847 5.940660 5.081476 8.904760 3.459320 0.000000 5.856454 6.949924 9.282176 8.350758 2.177707 3.454871 1.097133 3.431144 2.172329 3.916402 2.763118 4.663846 8.103920 0.000000 5.022722 6.438436 8.368855 6.485811 2.178253 3.451152 3.428844 1.097562 3.908635 2.169173 2.759429 4.705146 6.986963 4.339469 0.000000 4.010374 4.809149 7.115156 6.632173 3.452489 2.180374 2.174786 3.908551 1.097486 3.437684 4.732219 2.692860 6.085264 2.496969 5.006104 0.000000 2.638554 4.024658 5.863428 4.029750 3.461160 2.173231 3.914213 2.180274 3.430758 1.094947 4.739650 2.756955 4.481143 5.011301 2.507923 4.338064 0.000000 7.033667 8.423890 10.541445 8.833728 2.181165 4.912675 3.431424 2.727201 4.612855 4.114451 1.104596 6.360757 9.175052 3.756813 2.517291 5.562769 4.824011 0.000000 7.296951 8.592364 10.854621 9.459468 2.181383 4.915915 2.726489 3.434886 4.116412 4.617970 1.104548 6.350664 9.548633 2.521664 3.754747 4.817497 5.571910 1.787809 0.000000 7.139331 8.478867 10.659574 9.148380 2.178456 4.889983 3.090337 3.090161 4.352181 4.352215 1.108070 6.328112 9.338707 3.200865 3.193471 5.184792 5.189537 1.780707 1.780985 0.000000 2.099769 2.465268 4.721484 4.584906 4.933522 2.208586 4.095535 4.669005 2.687784 3.508837 6.426186 1.104617 3.795309 4.770037 5.635999 2.417741 3.847813 7.043309 6.777168 6.882151 0.000000 4.368212 3.248754 1.016180 2.626022 9.522789 6.804252 9.255392 8.536840 7.994344 7.152299 10.990263 5.504280 2.103775 10.163768 8.978561 8.047873 6.476557 11.219949 11.631836 11.430845 5.671217 0.000000 3.857407 2.466816 1.017859 3.275550 8.985184 6.132009 8.479988 8.208274 7.124840 6.803323 10.495835 4.698275 2.047185 9.278306 8.837810 6.973677 6.365232 10.886582 11.039310 10.910822 4.557824 1.755524 0.000000 2.175276 2.543634 3.261995 1.023877 6.405616 4.153306 6.525102 5.212461 5.561334 3.939544 7.761767 3.435566 2.017123 7.574322 5.473292 6.060592 3.043405 7.841359 8.533554 8.200092 4.266918 3.625543 4.056417 0.000000 3.612239 3.317939 2.635921 1.015536 8.164106 5.842091 8.254921 6.956104 7.225834 5.696525 9.510958 4.931216 2.111182 9.289048 7.151119 7.619670 4.777566 9.570649 10.301797 9.905210 5.569796 2.534387 3.636384 1.776124 0.000000 C9H12N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.12309999999997 AuxInfo=1/0/N:11,7,8,9,10,12,5,6,13,3,4,1,2/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:25N2N2NNC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:s1;;;;;s5;s5;s6s7;s6s8;s5;s1s6;s2s3s4;s7;s8;s9;s10;s11;s11;s11;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.9867696 0.2773628 0.2542994 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= 5253 NPrTT= 26874 LenC2= 4658 LenP2D= 15755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.92D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -568.175012285803 -568.233544810092 -0.058532524289 -568.357909719370 -0.124364909277 -568.097090886873 0.260818832496 -568.366601811226 -0.269510924353 -568.397224012110 -0.030622200884 -568.397830323709 -0.000606311600 -568.397871871520 -0.000041547810 -568.397883372090 -0.000011500571 -568.397870275313 0.000013096778 -568.397869590047 0.000000685265 -568.397870523164 -0.000000933116 -568.397870515798 0.000000007366 -568.397870540229 -0.000000024431 -568.397870542101 -0.000000001872 -568.397870542179 -0.000000000078 -568.397870542171 0.000000000008 -568.397870542 17 5.656137183813e+02 -2.725587312274e+03 8.906703010442e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097406. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.45D-15 1.28D-09 XBig12= 1.08D+03 2.97D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.45D-15 1.28D-09 XBig12= 2.08D+02 2.16D+00. 75 vectors produced by pass 2 Test12= 6.45D-15 1.28D-09 XBig12= 7.77D-01 9.36D-02. 75 vectors produced by pass 3 Test12= 6.45D-15 1.28D-09 XBig12= 3.06D-04 1.74D-03. 48 vectors produced by pass 4 Test12= 6.45D-15 1.28D-09 XBig12= 2.22D-08 1.27D-05. 5 vectors produced by pass 5 Test12= 6.45D-15 1.28D-09 XBig12= 1.80D-12 1.05D-07. 2 vectors produced by pass 6 Test12= 6.45D-15 1.28D-09 XBig12= 5.49D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 355 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.915 8.117 125.778 0.066 -0.085 56.946 569.822 38.850 259.441 1.363 -0.264 84.285 (Enter /mnt/data/applications/G09/g09/l716.exe) PT840.200S 2018-01-26T21:43:37.000+01:00 -14.01823 -14.01133 -14.00389 -13.98112 -10.00169 -9.91067 -9.90729 -9.90319 -9.89580 -9.89408 -9.89403 -9.89233 -9.88679 -0.91466 -0.85380 -0.80444 -0.77080 -0.73233 -0.68841 -0.66350 -0.62169 -0.56758 -0.54173 -0.53220 -0.51053 -0.49657 -0.47726 -0.43615 -0.42775 -0.41837 -0.39323 -0.38772 -0.36863 -0.36556 -0.36129 -0.35276 -0.33105 -0.32142 -0.29939 -0.28733 -0.28612 -0.27341 -0.22841 -0.21920 -0.21583 -0.17147 -0.16000 -0.06220 -0.02704 0.01227 0.03777 0.04680 0.07967 0.09760 0.10673 0.10887 0.11648 0.12551 0.13651 0.14689 0.16005 0.16512 0.17089 0.17746 0.18016 0.19577 0.20135 0.21276 0.23322 0.23861 0.25404 0.26800 0.28013 0.28147 0.29272 0.30307 0.31548 0.32249 0.33934 0.34800 0.35517 0.36242 0.36794 0.37841 0.39216 0.39819 0.40428 0.40783 0.41396 0.42282 0.43497 0.44032 0.44428 0.44932 0.45891 0.46580 0.46704 0.48782 0.49982 0.51143 0.52594 0.54809 0.55944 0.58545 0.62224 0.62950 0.64208 0.64792 0.66752 0.68095 0.69533 0.71019 0.75708 0.76275 0.77069 0.82512 0.86767 0.89677 0.90307 0.94391 0.94617 0.96839 0.97968 0.98627 1.01788 1.04002 1.05278 1.07978 1.08907 1.10038 1.11187 1.15598 1.21548 1.25765 1.27417 1.29046 1.35882 1.39926 1.42721 1.46801 1.54793 22.30815 22.36974 22.53229 22.58407 22.59785 22.65056 22.68210 22.72616 22.79596 31.42252 31.47666 31.51826 31.56313 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N N N C C C C C C C C C H H H H H H H H H H H H -0.134212 -0.155136 -0.622868 -0.621166 0.441497 0.435208 -0.390267 -0.381527 -0.380468 -0.372328 -0.808193 -0.389938 0.252788 0.226577 0.224735 0.222968 0.244036 0.223578 0.223803 0.234485 0.227630 0.307606 0.333182 0.355445 0.302564 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N N C C C C C C C C C -0.134212 -0.155136 0.017921 0.036842 0.441497 0.435208 -0.163690 -0.156792 -0.157500 -0.128292 -0.126327 -0.162308 0.252788 0.00000 1.06165090e+00 7.84549996e-01 -7.24772388e-03 2.96915154e+02 8.11664674e+00 1.25778112e+02 6.61296877e-02 -8.47700305e-02 5.69460571e+01 -18.2775 -0.0007 -0.0005 -0.0005 5.1932 6.5205 11.9831 41.0610 58.3841 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.1209 40.6013 58.3553 70.0538 129.3282 192.6624 203.3237 219.4851 264.2552 305.4947 332.8030 380.1099 406.3710 410.3811 435.5583 440.2497 518.0355 527.6364 552.7199 623.8928 636.5986 660.0816 717.7781 726.7681 765.2184 827.8835 846.1349 850.2923 934.1814 942.1060 968.7174 980.5256 984.7599 1007.5275 1009.8051 1045.0744 1050.0869 1116.0953 1127.9513 1184.5226 1223.3417 1236.9810 1305.8585 1341.4263 1371.5703 1394.9223 1412.5320 1470.1799 1472.1672 1493.2128 1506.3087 1513.7108 1567.8100 1587.6336 1591.7146 1622.4765 1627.6930 2970.1905 3028.2271 3050.7965 3081.4584 3110.6388 3115.9659 3135.2792 3154.3895 3481.9630 3550.3655 3671.6141 3700.9963 1.0258 3.9563 4.1639 4.3820 4.9195 2.5292 2.6093 1.9938 4.9706 2.3587 2.7643 3.5555 1.3601 2.9061 3.8247 2.4192 1.4824 1.8542 4.0338 3.3613 3.9589 4.5896 1.7513 2.7130 4.3016 1.4316 4.9881 1.2714 4.4038 1.3811 1.4733 1.3716 1.4289 2.1934 2.4901 1.5598 1.8297 1.5916 2.0089 1.1182 2.8479 1.9655 1.3849 2.0386 3.4771 1.2254 3.7696 1.1080 1.0541 2.2348 2.8165 3.4466 4.3175 1.8942 3.0816 5.8733 1.6723 1.0389 1.0875 1.0944 1.0997 1.0867 1.0887 1.0965 1.0949 1.0484 1.0450 1.0991 1.1039 0.0002 0.0038 0.0084 0.0127 0.0485 0.0553 0.0636 0.0566 0.2045 0.1297 0.1804 0.3027 0.1323 0.2884 0.4275 0.2763 0.2344 0.3041 0.7261 0.7709 0.9453 1.1782 0.5316 0.8443 1.4840 0.5781 2.1041 0.5416 2.2643 0.7222 0.8146 0.7770 0.8164 1.3118 1.4960 1.0037 1.1887 1.1681 1.5059 0.9244 2.5111 1.7719 1.3914 2.1613 3.8539 1.4048 4.4314 1.4110 1.3460 2.9359 3.7653 4.6530 6.2528 2.8131 4.6001 9.1094 2.6105 5.4000 5.8758 6.0011 6.1522 6.1954 6.2278 6.3504 6.4187 7.4889 7.7609 8.7294 8.9090 0.5678 2.8273 1.9742 1.9796 7.8073 25.7284 37.6373 81.3822 3.4445 37.8410 6.8378 21.3169 269.2651 0.3631 17.8752 38.3060 155.0875 18.6479 6.0051 8.7436 13.7192 12.8900 118.0702 32.0186 3.2174 42.3631 10.5022 4.6842 64.2035 14.4440 22.9576 1.1373 1.0651 3.6089 0.5414 24.8709 4.6034 40.7974 62.3899 4.4538 1.0130 7.9722 3.3892 13.5586 4.6627 4.1740 5.0741 23.0314 12.4640 38.9217 22.0955 633.5308 33.0052 314.3681 99.3098 1.6374 689.0199 53.9507 31.3168 25.9783 19.1670 15.6113 25.9821 35.8599 8.4994 29.2537 94.5292 67.8921 32.5386 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.03 0.07 0.25 0.50 0.07 0.27 -0.49 -0.16 -0.57 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.08 0.00 0.00 -0.12 0.00 -0.03 -0.03 0.01 0.02 0.28 0.00 0.00 0.03 0.00 0.01 -0.07 0.00 -0.01 0.17 -0.01 0.00 -0.18 0.00 0.00 0.12 0.00 0.01 -0.22 0.00 -0.01 0.09 0.00 0.01 -0.09 0.00 0.00 0.04 0.00 -0.01 0.33 -0.01 0.00 -0.30 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