Gaussian 09 GINC-KIMIK2072 CBGUSER 000090191 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.1137 0 1 AuxInfo=1/0/N:9,11,3,6,2,8,7,10,5,4,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2/rA:26N2CCC3C3CC3C3CC3CHHHHHHHHHHHHHHH/rB:;s2;s1s2;;s5;s4;s5s7;s3;s1s5;s6;s2;s2;s3;s3;s6;s6;s7;s8;s9;s9;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27663.inp" -scrdir="/scratch/" chk=000090191.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000090191 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 11 11 11 4 10 3 4 12 13 9 14 15 7 6 8 10 11 16 17 8 18 19 20 21 22 23 24 25 26 1.3519 1.3519 1.5346 1.4926 1.0976 1.0974 1.5204 1.0968 1.097 1.3857 1.4874 1.3905 1.3856 1.5279 1.0972 1.0971 1.3906 1.0848 1.0865 1.0945 1.0946 1.0945 1.0857 1.0952 1.0946 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 3 3 3 4 4 12 2 2 2 9 9 14 1 1 2 6 6 8 5 5 5 11 11 16 4 4 8 5 5 7 3 3 3 20 20 21 1 1 5 6 6 6 24 24 25 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 4 12 13 12 13 13 9 14 15 14 15 15 2 7 7 8 10 10 11 16 17 16 17 17 8 18 18 7 19 19 20 21 22 21 22 22 5 23 23 24 25 26 25 26 26 116.3732 112.2141 109.3769 110.1037 108.8924 110.1028 105.9464 111.916 109.9566 109.9133 109.1078 109.0721 106.7314 116.6049 124.0379 119.3572 121.0244 121.066 117.9095 112.5001 109.9113 109.9078 109.3063 109.3082 105.6765 117.9045 121.8283 120.2671 119.7327 120.7845 119.4826 110.967 110.9487 110.2821 108.327 108.1026 108.1106 124.0423 114.5866 121.3711 111.1608 110.1749 111.1674 108.1407 107.9336 108.1483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 10 10 4 4 4 4 4 12 12 12 13 13 13 3 3 12 12 13 13 2 2 2 14 14 14 15 15 15 1 1 2 2 8 8 8 10 10 10 6 6 10 10 6 6 8 8 5 5 5 16 16 16 17 17 17 4 4 18 18 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 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 7 7 7 7 4 4 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 7 7 7 7 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 2 7 5 23 9 14 15 9 14 15 9 14 15 1 7 1 7 1 7 20 21 22 20 21 22 20 21 22 8 18 8 18 11 16 17 11 16 17 7 19 7 19 1 23 1 23 24 25 26 24 25 26 24 25 26 5 19 5 19 -179.9694 0.0068 -0.015 -179.8917 178.6 -59.9687 57.244 57.644 179.0753 -63.712 -58.3873 63.0441 -179.7432 -89.9972 90.0254 31.2376 -148.7398 146.9896 -32.9878 -60.2745 60.208 179.9658 177.8061 -61.7113 58.0465 61.5655 -177.952 -58.1941 0.0045 179.8656 179.9801 -0.1588 -89.936 32.1133 148.0149 90.0103 -147.9404 -32.0388 179.949 0.0823 0.001 -179.8656 -179.9366 -0.068 0.0113 179.88 -60.1304 -179.9924 60.1316 177.4784 57.6164 -62.2595 62.2577 -57.6043 -177.4802 -0.0084 179.86 -179.8717 -0.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4360 LenP2D= 15059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.27D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00322 0.00380 0.00400 0.00884 0.01630 0.01720 0.02162 0.02218 0.02233 0.02254 0.02312 0.02323 0.03620 0.04210 0.04283 0.04870 0.05431 0.05528 0.05550 0.05563 0.05577 0.05613 0.08388 0.09341 0.09558 0.12179 0.12855 0.12962 0.15616 0.15987 0.16000 0.16001 0.16002 0.16006 0.16009 0.16045 0.16557 0.21225 0.21969 0.22083 0.22360 0.23377 0.24180 0.25000 0.26579 0.28975 0.29495 0.30631 0.33553 0.33958 0.33990 0.33998 0.34008 0.34064 0.34112 0.34195 0.34219 0.34258 0.34289 0.34296 0.34422 0.35171 0.35307 0.35325 0.36516 0.43824 0.44971 0.45528 0.49022 0.52023 0.54879 RFO step: Lambda=-4.91840652D-08. 1 2 3 0.00230600 0.00000401 0.00000000 0.00000240 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.59327 2.57546 2.93663 2.86612 2.09154 2.09222 2.91571 2.09456 2.09081 2.68154 2.87143 2.67963 2.68136 2.93412 2.09290 2.09141 2.66665 2.06975 2.07327 2.09069 2.09135 2.08906 2.07578 2.08779 2.08878 2.08856 2.06418 1.95934 1.89147 1.91235 1.89778 1.92142 1.87946 1.96065 1.90774 1.88703 1.91785 1.92409 1.86369 2.03224 2.11580 2.13498 2.13021 2.11979 2.03293 1.96293 1.91666 1.91256 1.90232 1.90443 1.86214 2.08757 2.08833 2.10727 2.09182 2.09384 2.09750 1.93579 1.94188 1.94145 1.87944 1.88144 1.88117 2.17404 2.01693 2.09219 1.93473 1.93516 1.93666 1.88903 1.87921 1.88708 3.11737 -0.00487 -0.00159 3.13284 3.09281 -1.05677 0.96575 0.99650 3.13010 -1.13057 -1.04982 1.08378 3.10630 -1.28100 1.84102 0.81165 -2.34952 2.86677 -0.29440 -1.04160 1.05005 -3.13549 3.11372 -1.07782 1.01983 1.06423 -3.12731 -1.02966 0.00625 -3.12961 -3.11485 0.03248 -1.36321 0.75845 2.79853 1.75348 -2.40805 -0.36797 3.11313 -0.03575 -0.00473 3.12958 -3.11164 0.03741 0.00637 -3.12777 -1.05160 3.13301 1.03561 3.10178 1.00321 -1.09419 1.07447 -1.02410 -3.12150 -0.00117 -3.13546 3.13463 0.00033 -0.00006 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00006 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00006 0.00005 0.00003 -0.00002 0.00002 -0.00002 -0.00004 0.00006 0.00005 0.00007 -0.00002 -0.00004 0.00000 -0.00001 -0.00014 0.00004 0.00000 0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00003 0.00003 0.00010 -0.00003 -0.00001 -0.00019 0.00003 0.00010 -0.00014 -0.00010 -0.00006 0.00005 0.00022 0.00004 -0.00001 -0.00004 0.00006 -0.00001 0.00003 -0.00001 -0.00004 -0.00009 -0.00007 -0.00003 0.00013 0.00012 0.00002 -0.00011 0.00010 0.00001 -0.00007 0.00005 0.00004 -0.00006 0.00002 -0.00005 0.00001 0.00004 -0.00001 0.00005 -0.00005 -0.00002 -0.00001 -0.00004 0.00004 0.00002 0.00002 0.00021 -0.00011 0.00002 0.00034 -0.00033 -0.00043 -0.00047 -0.00013 -0.00023 -0.00027 -0.00022 -0.00033 -0.00037 0.00271 0.00304 0.00261 0.00293 0.00263 0.00295 -0.00078 -0.00086 -0.00083 -0.00059 -0.00067 -0.00064 -0.00080 -0.00087 -0.00085 0.00010 -0.00005 -0.00024 -0.00039 0.00231 0.00218 0.00223 0.00230 0.00217 0.00222 -0.00011 -0.00006 -0.00010 -0.00005 0.00009 -0.00024 0.00009 -0.00025 -0.00030 -0.00033 -0.00032 -0.00014 -0.00017 -0.00016 -0.00033 -0.00036 -0.00035 0.00002 -0.00003 0.00016 0.00011 -0.00017 0.00008 0.00002 -0.00008 -0.00002 0.00002 -0.00004 0.00002 0.00006 0.00011 -0.00002 0.00007 -0.00005 -0.00008 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00017 -0.00006 0.00012 0.00017 -0.00005 0.00000 0.00009 0.00008 0.00000 0.00011 -0.00024 -0.00004 -0.00004 0.00009 -0.00006 -0.00005 0.00000 0.00005 0.00008 -0.00003 0.00002 0.00002 -0.00004 -0.00007 -0.00005 -0.00005 0.00009 -0.00004 -0.00002 0.00007 0.00002 0.00003 -0.00004 0.00005 0.00001 -0.00008 -0.00001 -0.00005 0.00006 0.00001 0.00000 0.00006 0.00000 -0.00003 -0.00004 -0.00004 0.00015 -0.00010 -0.00007 -0.00064 -0.00038 -0.00039 -0.00070 -0.00044 -0.00045 -0.00073 -0.00047 -0.00048 -0.00025 -0.00044 -0.00032 -0.00051 -0.00025 -0.00045 -0.00074 -0.00064 -0.00075 -0.00098 -0.00088 -0.00099 -0.00085 -0.00075 -0.00086 -0.00007 0.00005 0.00013 0.00026 0.00084 0.00090 0.00082 0.00078 0.00085 0.00077 0.00006 -0.00006 0.00011 -0.00001 0.00002 -0.00001 -0.00003 -0.00007 0.00025 0.00024 0.00026 0.00021 0.00021 0.00022 0.00030 0.00030 0.00031 -0.00006 0.00006 -0.00019 -0.00007 -0.00016 0.00004 -0.00004 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00017 0.00003 0.00014 -0.00007 -0.00011 0.00001 0.00001 -0.00015 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00007 -0.00009 0.00012 -0.00003 -0.00002 0.00009 -0.00005 -0.00002 -0.00006 0.00015 -0.00002 0.00000 -0.00005 0.00005 0.00001 -0.00006 0.00003 0.00003 0.00003 -0.00011 -0.00005 0.00000 0.00008 0.00005 -0.00003 -0.00016 0.00019 -0.00003 -0.00009 0.00012 0.00006 -0.00003 -0.00001 0.00000 0.00002 -0.00004 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00004 -0.00001 -0.00002 0.00016 0.00004 -0.00008 0.00028 -0.00096 -0.00081 -0.00086 -0.00082 -0.00067 -0.00073 -0.00095 -0.00080 -0.00085 0.00247 0.00260 0.00229 0.00242 0.00238 0.00251 -0.00152 -0.00150 -0.00158 -0.00157 -0.00155 -0.00163 -0.00165 -0.00162 -0.00171 0.00002 0.00000 -0.00011 -0.00013 0.00314 0.00308 0.00305 0.00308 0.00302 0.00299 -0.00005 -0.00011 0.00001 -0.00006 0.00011 -0.00026 0.00005 -0.00031 -0.00005 -0.00008 -0.00006 0.00007 0.00004 0.00006 -0.00003 -0.00006 -0.00004 -0.00004 0.00002 -0.00002 0.00004 2.59311 2.57550 2.93659 2.86609 2.09156 2.09222 2.91570 2.09456 2.09082 2.68171 2.87146 2.67977 2.68129 2.93401 2.09291 2.09143 2.66650 2.06976 2.07328 2.09068 2.09137 2.08904 2.07578 2.08779 2.08879 2.08857 2.06417 1.95927 1.89138 1.91247 1.89775 1.92140 1.87956 1.96061 1.90772 1.88696 1.91800 1.92407 1.86369 2.03219 2.11585 2.13498 2.13015 2.11982 2.03297 1.96296 1.91655 1.91252 1.90232 1.90452 1.86219 2.08754 2.08818 2.10746 2.09179 2.09375 2.09762 1.93585 1.94184 1.94144 1.87944 1.88146 1.88113 2.17402 2.01694 2.09221 1.93471 1.93514 1.93667 1.88907 1.87921 1.88706 3.11754 -0.00484 -0.00167 3.13311 3.09185 -1.05758 0.96488 0.99567 3.12943 -1.13129 -1.05077 1.08298 3.10545 -1.27853 1.84361 0.81394 -2.34710 2.86915 -0.29189 -1.04312 1.04855 -3.13707 3.11215 -1.07937 1.01820 1.06258 -3.12894 -1.03137 0.00627 -3.12961 -3.11496 0.03235 -1.36006 0.76153 2.80158 1.75656 -2.40503 -0.36498 3.11308 -0.03586 -0.00472 3.12952 -3.11153 0.03715 0.00642 -3.12808 -1.05166 3.13293 1.03555 3.10185 1.00325 -1.09413 1.07444 -1.02416 -3.12154 -0.00121 -3.13544 3.13460 0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000013 0.008290 0.002306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.388257e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 11 11 11 4 10 3 4 12 13 9 14 15 7 6 8 10 11 16 17 8 18 19 20 21 22 23 24 25 26 1.3723 1.3629 1.554 1.5167 1.1068 1.1072 1.5429 1.1084 1.1064 1.419 1.5195 1.418 1.4189 1.5527 1.1075 1.1067 1.4111 1.0953 1.0971 1.1063 1.1067 1.1055 1.0985 1.1048 1.1053 1.1052 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 3 3 3 4 4 12 2 2 2 9 9 14 1 1 2 6 6 8 5 5 5 11 11 16 4 4 8 5 5 7 3 3 3 20 20 21 1 1 5 6 6 6 24 24 25 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 4 12 13 12 13 13 9 14 15 14 15 15 2 7 7 8 10 10 11 16 17 16 17 17 8 18 18 7 19 19 20 21 22 21 22 22 5 23 23 24 25 26 25 26 26 118.2689 112.2619 108.3733 109.5697 108.7349 110.0893 107.6853 112.3371 109.3056 108.1186 109.8846 110.2424 106.7816 116.4388 121.2263 122.3252 122.0522 121.455 116.4785 112.4677 109.8168 109.5817 108.9951 109.1159 106.6928 119.6088 119.6528 120.7376 119.8525 119.9681 120.1781 110.9123 111.2613 111.237 107.6838 107.7987 107.7833 124.5634 115.5617 119.8736 110.8519 110.8763 110.9622 108.2334 107.6709 108.1218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 10 10 4 4 4 4 4 12 12 12 13 13 13 3 3 12 12 13 13 2 2 2 14 14 14 15 15 15 1 1 2 2 8 8 8 10 10 10 6 6 10 10 6 6 8 8 5 5 5 16 16 16 17 17 17 4 4 18 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 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 7 7 7 4 4 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 7 7 7 7 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 2 7 5 23 9 14 15 9 14 15 9 14 15 1 7 1 7 1 7 20 21 22 20 21 22 20 21 22 8 18 8 18 11 16 17 11 16 17 7 19 7 19 1 23 1 23 24 25 26 24 25 26 24 25 26 5 19 5 178.6124 -0.2793 -0.0911 179.4985 177.2052 -60.5482 55.3333 57.0951 179.3417 -64.7768 -60.1504 62.0962 177.9777 -73.396 105.4825 46.504 -134.6176 164.2537 -16.8678 -59.6791 60.1632 -179.6503 178.4032 -61.7545 58.432 60.9759 -179.1818 -58.9953 0.3581 -179.3133 -178.4675 1.8611 -78.1061 43.4558 160.3439 100.4668 -137.9713 -21.0832 178.369 -2.0483 -0.2709 179.3118 -178.2837 2.1433 0.365 -179.208 -60.2524 179.5084 59.3364 177.7188 57.4796 -62.6924 61.5628 -58.6765 -178.8485 -0.0669 -179.6487 179.6009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:9,11,3,6,2,8,7,10,5,4,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2/rA:26N2CCC3C3CC3C3CC3CHHHHHHHHHHHHHHH/rB:;s2;s1s2;;s5;s4;s5s7;s3;s1s5;s6;s2;s2;s3;s3;s6;s6;s7;s8;s9;s9;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.421318 0.000000 3.263774 1.534628 0.000000 1.351886 1.492605 2.512957 0.000000 2.417557 4.221218 5.007440 2.728789 0.000000 3.768300 5.707928 6.446566 4.215794 1.487406 0.000000 2.417659 2.485195 3.324625 1.385742 2.405248 3.776933 0.000000 2.795346 3.750115 4.533713 2.378576 1.390519 2.505575 1.390575 0.000000 4.582624 2.531513 1.520424 3.860828 6.477343 7.934192 4.668264 5.959673 0.000000 1.351876 3.653715 4.439550 2.297574 1.385581 2.501837 2.728791 2.378453 5.845332 0.000000 4.548204 6.448231 6.871873 5.003048 2.507264 1.527931 4.560307 3.344585 8.391038 3.342144 0.000000 2.532251 1.097641 2.162787 2.119823 4.682982 6.133710 3.327051 4.458868 2.753384 3.856045 6.964866 0.000000 3.276988 1.097354 2.171852 2.134943 4.721826 6.188860 2.632647 3.990875 2.770320 4.385782 7.026602 1.752383 0.000000 3.708306 2.169600 1.096846 2.768315 4.968177 6.347763 3.128819 4.291822 2.146293 4.678782 6.639629 3.072005 2.527494 0.000000 3.054559 2.169128 1.096951 2.746718 4.915957 6.277796 3.724028 4.718634 2.145913 4.169298 6.558821 2.520686 3.078055 1.760435 0.000000 4.500920 6.189856 7.023605 4.718781 2.127876 1.097213 4.016073 2.654541 8.487481 3.344299 2.155688 6.676817 6.500473 6.845063 6.997519 0.000000 3.982585 6.147196 6.978783 4.689438 2.127776 1.097138 4.492887 3.348681 8.428198 2.651937 2.155656 6.394796 6.684834 7.028532 6.735643 1.748752 0.000000 3.396769 2.716186 3.412017 2.163906 3.391040 4.654896 1.084761 2.151977 4.567008 3.813457 5.371619 3.686375 2.469352 3.005116 4.061526 4.726833 5.443608 0.000000 3.881757 4.626893 5.342478 3.366765 2.158791 2.734574 2.145044 1.086463 6.728105 3.375033 3.432085 5.411131 4.699440 4.936206 5.607872 2.488177 3.702343 2.472056 0.000000 4.665288 2.793420 2.168109 4.171516 6.809490 8.266366 5.192762 6.453773 1.094544 5.994888 8.808313 2.564119 3.128237 3.064940 2.503126 8.872260 8.631733 5.230536 7.313937 0.000000 5.120229 2.792641 2.167919 4.185223 6.847305 8.319874 4.779932 6.145729 1.094595 6.362293 8.869331 3.110314 2.581780 2.504316 3.064624 8.751250 8.863726 4.452793 6.808103 1.774716 0.000000 5.322380 3.481114 2.159476 4.665210 7.135531 8.547121 5.401059 6.630771 1.094505 6.522023 8.835556 3.758090 3.773888 2.470717 2.471164 9.142176 9.083719 5.275131 7.358001 1.772129 1.772260 0.000000 2.056137 4.477082 5.189176 3.257769 2.159828 2.740387 3.813359 3.378750 6.534780 1.085710 3.439527 4.487720 5.289492 5.528076 4.748397 3.707239 2.495164 4.897713 4.298531 6.560245 7.149123 7.170890 0.000000 4.313001 6.331016 6.611601 4.960851 2.783188 2.177678 4.792289 3.781346 8.108741 3.173620 1.095232 6.768699 7.052241 6.462354 6.135804 3.074865 2.521275 5.682951 4.112446 8.465097 8.706940 8.484411 3.057199 0.000000 5.550487 7.510811 7.965399 6.049957 3.448398 2.164768 5.568704 4.284783 9.484257 4.282358 1.094560 7.998617 8.066678 7.727647 7.640727 2.476472 2.476388 6.349070 4.222576 9.889143 9.957193 9.926701 4.230834 1.773158 0.000000 4.801704 6.372991 6.659489 4.988974 2.783302 2.177768 4.342408 3.174550 8.171122 3.778538 1.095240 7.039158 6.875468 6.259661 6.425781 2.521399 3.074883 4.991176 3.049398 8.713347 8.590913 8.547746 4.118463 1.771383 1.773250 0.000000 3.1389880 0.4722534 0.4605685 -9.90224 -9.89778 -9.88473 -9.88262 -9.88035 -9.87183 -0.86890 -0.75269 -0.72786 -0.70281 -0.66979 -0.61803 -0.57638 -0.56436 -0.53351 -0.51746 -0.45445 -0.44673 -0.41204 -0.40117 -0.39081 -0.38129 -0.37465 -0.36718 -0.35262 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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 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 -13.98563 -9.92741 -9.92076 -9.90986 -9.90880 -9.90224 -9.89778 -9.88473 -9.88262 -9.88035 -9.87183 -0.86890 -0.75269 -0.72786 -0.70281 -0.66979 -0.61803 -0.57638 -0.56436 -0.53351 -0.51746 -0.45445 -0.44673 -0.41204 -0.40117 -0.39081 -0.38129 -0.37465 -0.36718 -0.35262 -0.33893 -0.32843 -0.31994 -0.30964 -0.30102 -0.29218 -0.28622 -0.27727 -0.25167 -0.21982 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6.624148 1.106343 6.003269 9.003666 2.582322 3.184495 3.109086 2.547545 9.036241 8.671160 5.460798 7.532881 0.000000 5.127981 2.842552 2.200864 4.263996 7.009419 8.505183 5.014276 6.374479 1.106696 6.406322 8.992312 3.142744 2.639221 2.553582 3.114087 9.039618 8.992993 4.767667 7.101230 1.786790 0.000000 5.234232 3.537085 2.199638 4.741557 7.259732 8.675807 5.691286 6.892751 1.105481 6.468444 8.984450 3.792758 3.833460 2.531347 2.539382 9.390627 9.060754 5.703441 7.718828 1.787117 1.787227 0.000000 2.087087 4.544051 5.076194 3.319947 2.184621 2.780594 3.851155 3.418621 6.464132 1.098454 3.665165 4.627226 5.425382 5.360573 4.498616 3.684453 2.446606 4.945531 4.344834 6.531363 7.155407 7.029311 0.000000 4.482300 6.434434 6.629457 5.058955 2.825383 2.202862 4.757937 3.715876 8.156506 3.374835 1.104813 7.012620 7.073190 6.319120 6.195663 3.105287 2.541602 5.615898 3.971548 8.624948 8.717332 8.499308 3.378629 0.000000 5.700482 7.660461 8.088985 6.184992 3.510769 2.203563 5.608422 4.296812 9.631713 4.443246 1.105333 8.212786 8.171851 7.777791 7.761342 2.514523 2.523615 6.375094 4.174583 10.082639 10.096808 10.071007 4.440751 1.790688 0.000000 4.954038 6.497100 6.874577 5.092713 2.820154 2.204567 4.309187 3.091882 8.398736 3.948722 1.105217 7.220372 6.875858 6.411854 6.721968 2.549417 3.107262 4.923264 2.851028 8.978115 8.748814 8.834587 4.357916 1.784213 1.789753 0.000000 3.0205731 0.4561351 0.4431401 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= 137 137 138 138 138 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4353 LenP2D= 14938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.29D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -443.938569635540 -444.026380763922 -0.087811128381 -444.186017116961 -0.159636353039 -444.186050005823 -0.000032888862 -444.190719496981 -0.004669491158 -444.191195049380 -0.000475552399 -444.191213374073 -0.000018324693 -444.191215450175 -0.000002076102 -444.191190367586 0.000025082590 -444.191190546261 -0.000000178675 -444.191190547168 -0.000000000907 -444.191190653418 -0.000000106250 -444.191190656988 -0.000000003570 -444.191190657043 -0.000000000055 -444.191190657053 -0.000000000010 -444.191190657062 -0.000000000008 -444.191190657 16 4.425705110038e+02 -2.196689832802e+03 7.271724018058e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 402653184 MDV= 353860718 LenX= 353860718 LenY= 353840677 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.18143367e-01 7.58656082e-01 -2.05067259e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000286803 -0.008602748 0.000298929 -0.006733046 -0.003810273 0.004447932 -0.000601591 -0.000376212 -0.000627256 -0.026485260 -0.005268701 0.006506750 0.015305965 0.003655570 0.001809592 0.010593132 -0.000901380 0.004589837 0.009445976 0.013950669 -0.003833283 0.000647223 0.017329238 -0.003184911 -0.003891861 -0.000062808 -0.002306911 -0.007926097 -0.018939141 0.000863562 0.003777286 -0.000563232 -0.003853519 -0.001448391 -0.005767375 0.001361183 -0.002881315 0.006928280 0.000502095 0.003727956 0.005620733 -0.004112444 0.004647168 -0.005045818 -0.001562150 0.002658315 0.005785263 0.001873147 0.002433574 -0.005725997 0.002724228 -0.005673045 0.004075983 0.000663574 0.005731868 0.005074483 -0.000197874 -0.003014880 -0.005149250 0.004201041 -0.003806747 0.005725038 0.003551572 -0.005183630 -0.000642368 -0.005652753 0.006273744 -0.006455607 0.000837652 -0.002381316 -0.005007415 -0.002940171 0.007168751 -0.000440909 -0.001989399 -0.002096976 0.004613976 -0.003970424 0.026485260 0.006392172 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -444.199424912416 -444.199461615969 -0.000036703553 -444.199461285065 0.000000330904 -444.199494779602 -0.000033494537 -444.199494831410 -0.000000051808 -444.199494924880 -0.000000093470 -444.199495008036 -0.000000083156 -444.199495009921 -0.000000001885 -444.199495010067 -0.000000000146 -444.199495010098 -0.000000000031 -444.199495010100 -0.000000000001 -444.199495010 11 4.418070970515e+02 -2.176758225571e+03 7.176908691244e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 402653184 MDV= 353860718 LenX= 353860718 LenY= 353840677 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= 9870 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 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 -13.988500 -9.936114 -9.927200 -9.917461 -9.916447 -9.909423 -9.905604 -9.890101 -9.889448 -9.886215 -9.876992 -0.856974 -0.742758 -0.718332 -0.695463 -0.664026 -0.614458 -0.569636 -0.563879 -0.530072 -0.513692 -0.447999 -0.440992 -0.408750 -0.397969 -0.386345 -0.379124 -0.367861 -0.363192 -0.348849 -0.337314 -0.327649 -0.319900 -0.308590 -0.303023 -0.289991 -0.288746 -0.277460 -0.248793 -0.218131 -0.193554 -0.055459 -0.039143 0.078153 0.090726 0.094422 0.104034 0.105879 0.117540 0.127632 0.138196 0.145262 0.151932 0.157056 0.161567 0.171678 0.172932 0.179334 0.183593 0.192588 0.193759 0.201439 0.211236 0.221978 0.228542 0.236928 0.252733 0.255714 0.263841 0.272311 0.277210 0.289471 0.298243 0.302590 0.316610 0.328507 0.331639 0.351640 0.357516 0.366302 0.375027 0.388631 0.396891 0.406186 0.409922 0.426151 0.431915 0.439095 0.456450 0.464453 0.486769 0.498596 0.516543 0.553377 0.574359 0.596394 0.604158 0.646034 0.669370 0.676832 0.700128 0.751496 0.764599 0.854484 0.870519 0.891623 0.920827 0.954565 0.974262 0.991370 1.002381 1.026655 1.036834 1.060161 1.074826 1.076844 1.089843 1.108137 1.117504 1.126748 1.134595 1.172425 1.186660 1.212202 1.277301 1.345390 1.409080 1.436568 1.499188 22.359056 22.486433 22.548409 22.579254 22.595547 22.642369 22.657623 22.668296 22.682749 22.754345 31.555845 22.045865 15.955726 15.954439 15.955235 15.954832 15.954370 15.957679 15.957834 15.956534 15.959001 15.957755 1.810370 1.556716 1.549847 1.438119 1.502958 1.468592 1.526996 1.461320 1.443203 1.322415 1.191472 1.156439 1.257328 0.923953 1.100331 1.112376 1.121784 1.095441 1.237357 1.189224 1.211943 1.154835 1.243970 1.140866 1.350418 1.230067 1.059163 1.286436 1.283932 1.866407 1.585289 1.506131 1.621699 1.060456 1.148724 1.014320 1.042721 1.024077 1.002200 1.136047 1.118098 1.238877 1.280815 0.997090 1.136718 1.073432 1.274113 0.896944 1.261521 1.124506 1.328285 1.057767 1.430716 1.231890 1.164589 1.285939 1.220934 1.261802 1.274201 1.165040 1.350693 1.984031 1.339108 1.470916 1.317499 1.579423 1.600601 1.520773 1.712143 1.985203 1.982242 1.866956 2.218938 2.205227 2.028126 2.252428 2.290814 1.895002 1.898005 1.900475 2.268294 2.045637 2.055081 1.756421 2.838413 2.980644 2.498762 2.170181 1.985540 1.929229 2.133753 2.354805 2.834735 2.999829 2.840532 3.031396 3.022178 2.954885 3.094378 3.017626 2.744098 2.983020 2.564869 2.510882 2.596784 2.583323 2.592140 2.678569 2.555049 2.612848 2.649223 2.734262 2.589100 2.650830 2.680515 3.018968 2.777330 3.842477 57.409139 57.416502 57.410627 57.404824 57.405025 57.390679 57.386482 57.386648 57.381292 57.385785 80.068920 4.418070970515D+02 PT966.600S 2017-06-16T23:53:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N C C C C C C C C C C H H H H H H H H H H H H H H H 0.009919 -0.481784 -0.374740 0.159319 0.535468 -0.547131 -0.338905 -0.362062 -0.690486 -0.579660 -0.683698 0.224485 0.196762 0.206361 0.228988 0.213703 0.215073 0.247531 0.246170 0.216688 0.209555 0.220166 0.256031 0.227393 0.221985 0.222867 0.00000 -9.90942 -9.90560 -9.89010 -9.88945 -9.88621 -9.87699 -0.85697 -0.74276 -0.71833 -0.69546 -0.66403 -0.61446 -0.56964 -0.56388 -0.53007 -0.51369 -0.44800 -0.44099 -0.40875 -0.39797 -0.38634 -0.37912 -0.36786 -0.36319 -0.34885 -0.33731 -0.32765 -0.31990 -0.30859 -0.30302 -0.28999 -0.28875 -0.27746 -0.24879 -0.21813 -0.19355 -0.05546 -0.03914 0.07815 0.09073 0.09442 0.10403 0.10588 0.11754 0.12763 0.13820 0.14526 0.15193 0.15706 0.16157 0.17168 0.17293 0.17933 0.18359 0.19259 0.19376 0.20144 0.21124 0.22198 0.22854 0.23693 0.25273 0.25571 0.26384 0.27231 0.27721 0.28947 0.29824 0.30259 0.31661 0.32851 0.33164 0.35164 0.35752 0.36630 0.37503 0.38863 0.39689 0.40619 0.40992 0.42615 0.43191 0.43909 0.45645 0.46445 0.48677 0.49860 0.51654 0.55338 0.57436 0.59639 0.60416 0.64603 0.66937 0.67683 0.70013 0.75150 0.76460 0.85448 0.87052 0.89162 0.92083 0.95457 0.97426 0.99137 1.00238 1.02665 1.03683 1.06016 1.07483 1.07684 1.08984 1.10814 1.11750 1.12675 1.13460 1.17242 1.18666 1.21220 1.27730 1.34539 1.40908 1.43657 1.49919 22.35906 22.48643 22.54841 22.57925 22.59555 22.64237 22.65762 22.66830 22.68275 22.75434 31.55585 1 2 3 4 5 6 7 8 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119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15977 0.83029 0.88772 0.75406 1.00500 1.08851 0.82767 -0.00130 0.17664 0.28714 1.17427 0.81415 0.72578 0.66480 0.85973 0.92683 0.88797 0.07835 0.19599 0.14045 1.17432 0.81430 0.72692 0.60434 0.85758 0.92450 0.86432 0.05832 0.20263 0.12935 1.17446 0.81399 0.76947 0.37886 0.92242 0.87071 0.74868 -0.08594 0.01167 0.21394 1.17441 0.81402 0.75681 0.39046 0.90699 0.91399 0.75869 -0.18592 -0.23462 0.20718 1.17426 0.81423 0.72109 0.69326 0.86473 0.93373 0.87572 0.12327 0.21847 0.11356 1.17438 0.81406 0.75318 0.52222 0.92019 0.93210 0.76526 0.05463 0.16234 0.25095 1.17441 0.81403 0.75488 0.54133 0.92757 0.93239 0.74451 0.06489 0.13043 0.24244 1.17426 0.81437 0.72554 0.68264 0.86682 0.91580 0.91747 0.13320 0.22818 0.22982 1.17441 0.81404 0.76287 0.54214 0.87263 0.95415 0.75938 0.22331 0.22061 0.23357 1.17428 0.81439 0.72738 0.67807 0.91642 0.92268 0.85693 0.21686 0.23691 0.12901 0.50945 0.27524 0.51399 0.29040 0.51404 0.28558 0.51205 0.25803 0.51246 0.27606 0.51331 0.27580 0.51536 0.24907 0.51567 0.24509 0.51052 0.27654 0.51124 0.28097 0.51107 0.27013 0.51746 0.23812 0.51021 0.26415 0.51115 0.26963 0.51121 0.26872 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N C C C C C C C C C C H H H H H H H H H H H H H H H -0.015487 -0.468317 -0.356571 0.181733 0.498004 -0.532309 -0.349298 -0.326890 -0.688107 -0.557112 -0.672921 0.215313 0.195612 0.200386 0.229916 0.211474 0.210892 0.235575 0.239237 0.212946 0.207790 0.218798 0.244412 0.225636 0.219219 0.220070 0.00000 5.55946045e-01 6.96210802e-01 -1.78594886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4131 1.7696 -0.4539 2.3096 -60.1130 -66.0325 -70.2439 -2.0052 -0.0888 0.8910 5.3501 -0.5694 -4.7807 -2.0052 -0.0888 0.8910 27.5959 5.9724 7.1466 9.7803 -1.3138 4.2697 -0.1056 -2.8952 2.8620 -1.2644 -3027.2755 -337.1069 -290.5343 -9.9536 7.8215 -24.6714 -7.4336 13.1484 -10.3580 -552.0371 -558.3869 -111.2698 -1.7242 4.3741 -2.0859 0 -444.199495 3.831E-9 2.426E-5 3.9776861,-0.4233371,-3.5543489,-1.4907989,-0.0660248,0.6624298 C01 [X(C10H15N1)] 0.555946 0.6962108 -0.1785949 @ -0.000055899 0.000046982 -0.000001206 0.000013583 0.000004769 0.000042338 -0.000001328 0.000028020 -0.000007334 -0.000016956 -0.000096884 -0.000014017 0.000006200 -0.000046510 0.000011910 0.000009390 -0.000009099 -0.000022163 0.000088306 0.000055774 -0.000018382 -0.000066975 0.000044813 -0.000017245 0.000008293 -0.000021473 0.000017539 0.000032967 0.000006559 0.000023674 -0.000009752 0.000018135 0.000008153 -0.000003207 -0.000015162 -0.000026770 0.000009838 0.000005759 0.000004849 0.000008092 -0.000005273 0.000003167 0.000002524 -0.000019113 -0.000001985 -0.000009271 0.000002253 0.000000129 0.000001614 -0.000010844 -0.000015406 -0.000017232 -0.000006296 0.000018318 0.000010389 -0.000001801 0.000006083 -0.000000884 -0.000010613 -0.000002473 -0.000005513 -0.000000219 0.000009344 0.000003178 0.000011346 0.000000385 0.000000569 -0.000002237 -0.000016519 -0.000005753 0.000004342 -0.000003581 0.000005005 0.000006124 -0.000002021 -0.000007178 0.000010647 0.000003212 134.1137 AuxInfo=1/0/N:9,11,3,6,2,8,7,10,5,4,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2/rA:26N2CCC3C3CC3C3CC3CHHHHHHHHHHHHHHH/rB:;s2;s1s2;;s5;s4;s5s7;s3;s1s5;s6;s2;s2;s3;s3;s6;s6;s7;s8;s9;s9;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000090191 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:9,11,3,6,2,8,7,10,5,4,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2/rA:26N2CCC3C3CC3C3CC3CHHHHHHHHHHHHHHH/rB:;s2;s1s2;;s5;s4;s5s7;s3;s1s5;s6;s2;s2;s3;s3;s6;s6;s7;s8;s9;s9;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7984.inp" -scrdir="/scratch/" chk=000090191-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 000090191 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000153 0.000046 0.022014 0.007142 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.474598e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 573.0607517977 140 324 140 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:9,11,3,6,2,8,7,10,5,4,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2/rA:26N2CCC3C3CC3C3CC3CHHHHHHHHHHHHHHH/rB:;s2;s1s2;;s5;s4;s5s7;s3;s1s5;s6;s2;s2;s3;s3;s6;s6;s7;s8;s9;s9;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.457017 0.000000 3.153900 1.553996 0.000000 1.372299 1.516682 2.549710 0.000000 2.462701 4.333461 5.100645 2.818071 0.000000 3.841651 5.850596 6.553376 4.336479 1.519495 0.000000 2.432249 2.572074 3.553922 1.419010 2.448280 3.856660 0.000000 2.828158 3.854880 4.732018 2.446135 1.418000 2.570310 1.411133 0.000000 4.532498 2.572559 1.542930 3.921693 6.599674 8.070458 4.900067 6.173200 0.000000 1.362873 3.714423 4.381161 2.347805 1.418913 2.563658 2.753449 2.412095 5.829612 0.000000 4.694710 6.581338 6.992511 5.121144 2.553995 1.552668 4.569143 3.317040 8.535235 3.506574 0.000000 2.646073 1.106799 2.173521 2.145616 4.794629 6.279461 3.350214 4.518983 2.776292 3.963729 7.169538 0.000000 3.367560 1.107156 2.189357 2.163258 4.857433 6.363756 2.680614 4.080986 2.819456 4.498901 7.097685 1.787546 0.000000 3.556669 2.186856 1.108395 2.801011 5.055326 6.445724 3.420518 4.534264 2.184612 4.582252 6.678085 3.089450 2.532018 0.000000 2.831997 2.169890 1.106407 2.740594 4.934940 6.301361 3.917367 4.874926 2.187707 4.001629 6.695263 2.513249 3.087812 1.777870 0.000000 4.553987 6.357262 7.222776 4.853554 2.162518 1.107516 4.144700 2.778701 8.711273 3.371879 2.181007 6.780726 6.722133 7.102298 7.095815 0.000000 4.024242 6.278335 6.974795 4.803779 2.158921 1.106729 4.594433 3.446324 8.462702 2.668042 2.181993 6.545623 6.908143 7.002853 6.585802 1.776398 0.000000 3.414391 2.791673 3.745760 2.179689 3.446640 4.750717 1.095266 2.184216 4.894496 3.848282 5.362176 3.662422 2.455650 3.474538 4.369442 4.891044 5.571982 0.000000 3.925225 4.747794 5.612282 3.443434 2.183719 2.793155 2.179792 1.097124 7.012560 3.418129 3.333211 5.465747 4.790897 5.283669 5.845766 2.648858 3.816970 2.522453 0.000000 4.653302 2.833236 2.196184 4.226677 6.923657 8.396306 5.369725 6.624148 1.106343 6.003269 9.003666 2.582322 3.184494 3.109087 2.547545 9.036240 8.671160 5.460798 7.532880 0.000000 5.127981 2.842552 2.200864 4.263996 7.009420 8.505183 5.014276 6.374480 1.106696 6.406323 8.992313 3.142745 2.639221 2.553583 3.114087 9.039618 8.992993 4.767667 7.101230 1.786790 0.000000 5.234232 3.537085 2.199638 4.741556 7.259732 8.675808 5.691286 6.892752 1.105480 6.468444 8.984450 3.792758 3.833460 2.531347 2.539382 9.390626 9.060754 5.703441 7.718828 1.787116 1.787226 0.000000 2.087086 4.544050 5.076194 3.319947 2.184621 2.780595 3.851155 3.418622 6.464132 1.098454 3.665165 4.627226 5.425382 5.360573 4.498616 3.684453 2.446607 4.945530 4.344833 6.531362 7.155407 7.029310 0.000000 4.482299 6.434433 6.629457 5.058955 2.825382 2.202861 4.757936 3.715875 8.156506 3.374834 1.104812 7.012620 7.073189 6.319119 6.195663 3.105287 2.541602 5.615898 3.971547 8.624948 8.717332 8.499307 3.378628 0.000000 5.700482 7.660461 8.088985 6.184992 3.510769 2.203563 5.608421 4.296812 9.631713 4.443246 1.105333 8.212786 8.171851 7.777791 7.761342 2.514523 2.523616 6.375095 4.174583 10.082639 10.096808 10.071007 4.440750 1.790687 0.000000 4.954038 6.497099 6.874577 5.092713 2.820154 2.204566 4.309187 3.091882 8.398736 3.948722 1.105218 7.220372 6.875857 6.411854 6.721968 2.549417 3.107262 4.923264 2.851028 8.978115 8.748814 8.834587 4.357917 1.784213 1.789753 0.000000 C10H15N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:9,11,3,6,2,8,7,10,5,4,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2/rA:26N2CCC3C3CC3C3CC3CHHHHHHHHHHHHHHH/rB:;s2;s1s2;;s5;s4;s5s7;s3;s1s5;s6;s2;s2;s3;s3;s6;s6;s7;s8;s9;s9;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 3.0205736 0.4561350 0.4431401 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= 4656 NPrTT= 23281 LenC2= 4353 LenP2D= 14938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.29D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -443.968432124978 -444.047016223797 -0.078584098818 -444.194211514157 -0.147195290360 -444.194450280065 -0.000238765908 -444.198957598529 -0.004507318465 -444.199343673102 -0.000386074573 -444.199370502861 -0.000026829759 -444.199372573731 -0.000002070869 -444.199480006287 -0.000107432556 -444.199480031498 -0.000000025211 -444.199480159746 -0.000000128248 -444.199480222811 -0.000000063065 -444.199480225319 -0.000000002508 -444.199480225414 -0.000000000095 -444.199480225447 -0.000000000033 -444.199480225458 -0.000000000012 -444.199480225 16 4.418071387236e+02 -2.176758356613e+03 7.176909858661e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 402653184 MDV= 353860482 LenX= 353860482 LenY= 353840441 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= 9870 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122563. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.01D-15 1.23D-09 XBig12= 2.24D+02 8.44D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.01D-15 1.23D-09 XBig12= 7.28D+01 1.75D+00. 78 vectors produced by pass 2 Test12= 5.01D-15 1.23D-09 XBig12= 1.64D-01 3.87D-02. 78 vectors produced by pass 3 Test12= 5.01D-15 1.23D-09 XBig12= 3.17D-05 6.81D-04. 34 vectors produced by pass 4 Test12= 5.01D-15 1.23D-09 XBig12= 4.61D-09 5.90D-06. 3 vectors produced by pass 5 Test12= 5.01D-15 1.23D-09 XBig12= 1.81D-13 4.86D-08. 1 vectors produced by pass 6 Test12= 5.01D-15 1.23D-09 XBig12= 1.55D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 350 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.869 2.790 104.291 -2.464 6.489 78.104 244.534 4.087 210.652 -6.711 24.968 123.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT777S 2017-06-16T23:57:29.000+02:00 -13.98849 -9.93612 -9.92719 -9.91745 -9.91644 -9.90942 -9.90561 -9.89011 -9.88945 -9.88621 -9.87699 -0.85697 -0.74276 -0.71833 -0.69546 -0.66403 -0.61446 -0.56963 -0.56388 -0.53007 -0.51369 -0.44799 -0.44099 -0.40875 -0.39797 -0.38635 -0.37913 -0.36786 -0.36319 -0.34885 -0.33731 -0.32765 -0.31990 -0.30859 -0.30303 -0.28999 -0.28875 -0.27746 -0.24879 -0.21812 -0.19355 -0.05546 -0.03914 0.07815 0.09072 0.09443 0.10403 0.10588 0.11755 0.12764 0.13820 0.14527 0.15194 0.15706 0.16157 0.17167 0.17293 0.17933 0.18360 0.19259 0.19376 0.20144 0.21124 0.22198 0.22855 0.23693 0.25273 0.25571 0.26385 0.27230 0.27720 0.28947 0.29825 0.30258 0.31662 0.32851 0.33163 0.35165 0.35752 0.36631 0.37500 0.38863 0.39690 0.40617 0.40995 0.42615 0.43187 0.43910 0.45646 0.46446 0.48677 0.49857 0.51654 0.55338 0.57432 0.59641 0.60417 0.64603 0.66935 0.67688 0.70015 0.75148 0.76460 0.85449 0.87052 0.89161 0.92082 0.95456 0.97425 0.99137 1.00238 1.02665 1.03683 1.06016 1.07483 1.07684 1.08984 1.10814 1.11749 1.12676 1.13459 1.17242 1.18666 1.21220 1.27731 1.34538 1.40909 1.43657 1.49918 22.35906 22.48643 22.54841 22.57925 22.59555 22.64236 22.65762 22.66830 22.68275 22.75435 31.55585 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N C C C C C C C C C C H H H H H H H H H H H H H H H -0.015443 -0.468311 -0.356602 0.181574 0.498243 -0.532398 -0.349249 -0.326856 -0.688036 -0.557269 -0.672949 0.215323 0.195594 0.200392 0.229917 0.211475 0.210896 0.235603 0.239213 0.212932 0.207768 0.218787 0.244462 0.225637 0.219228 0.220071 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.015443 -0.057394 0.073706 0.181574 0.498243 -0.110027 -0.113646 -0.087643 -0.048549 -0.312808 -0.008014 0.00000 -5.64427539e-01 6.36951651e-01 3.18720604e-01 1.58868800e+02 2.78976949e+00 1.04291152e+02 -2.46437239e+00 6.48906461e+00 7.81043651e+01 -6.0774 -0.0010 -0.0009 -0.0008 3.1586 12.3036 31.9649 37.6430 61.5503 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.7831 37.3690 61.5342 78.3698 143.3809 202.7556 227.5488 233.5460 290.0776 299.6071 382.7884 398.1712 435.0802 484.3465 586.6030 636.5704 720.2622 743.1777 780.5554 785.9545 823.1534 851.9629 867.6642 895.1111 931.3870 965.2185 975.6849 1007.1840 1043.3961 1052.9621 1062.9576 1075.2007 1094.2508 1142.4688 1214.5518 1220.8702 1236.4361 1245.0743 1277.2567 1285.7024 1305.5529 1314.9928 1319.2241 1338.1679 1380.3499 1386.8261 1388.8018 1460.8629 1469.9788 1472.1601 1474.5030 1476.3680 1476.4305 1485.4527 1488.0800 1556.3907 1593.1945 2971.0601 2979.4278 2980.8009 2985.1311 2988.7142 3029.2374 3036.9415 3051.9159 3071.7083 3073.8478 3079.8042 3084.9389 3103.0984 3119.0693 3148.5814 2.6552 3.0407 2.8015 1.8677 3.4169 1.1761 1.1085 3.5084 3.0246 1.9189 2.4362 3.1690 4.3691 3.5141 2.8123 7.3365 3.2458 1.1422 1.9643 1.7030 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