Gaussian 09 GINC-KIMIK2076 CBGUSER 000044778 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.09049999999996 0 1 AuxInfo=1/0/N:10,8,11,9,12,6,5,7,4,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,11.1/rA:23OOO1NCC3C3CC3CC3C3HHHHHHHHHHH/rB:;;;s2;s1s5;s3s4s5;s4;s6;s8;s9;s1s11;s5;s8;s8;s4;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25781.inp" -scrdir="/scratch/" chk=000044778.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 000044778 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 4 4 5 5 5 6 8 8 8 9 9 10 10 10 11 11 12 6 12 5 23 7 7 8 16 6 7 13 9 10 14 15 11 17 18 19 20 12 21 22 1.3418 1.359 1.4171 0.9726 1.2293 1.3871 1.4441 1.0157 1.5086 1.5218 1.0958 1.3488 1.5147 1.0944 1.0943 1.4153 1.0804 1.0949 1.095 1.0978 1.3755 1.0804 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 7 7 8 2 2 2 6 6 7 1 1 5 3 3 4 4 4 4 10 10 14 6 6 11 8 8 8 18 18 19 9 9 12 1 1 11 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 23 8 16 16 6 7 13 7 13 13 5 9 9 4 5 5 10 14 15 14 15 15 11 17 17 18 19 20 19 20 20 12 21 21 11 22 22 105.1143 107.4436 122.5856 119.6451 117.7661 107.3828 110.3903 108.015 109.7578 110.6358 110.5935 114.7906 113.294 131.9155 125.0844 122.4737 112.4335 111.4838 107.5973 107.5884 110.9276 110.8987 108.1885 104.9082 127.6438 127.448 113.1434 113.1447 107.7544 112.1998 104.893 104.8941 106.1226 127.6076 126.2698 110.5609 115.6386 133.8005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 23 23 23 8 8 16 16 7 7 7 16 16 16 2 2 7 7 13 13 2 2 6 6 13 13 1 1 5 5 4 4 4 14 14 14 15 15 15 6 6 17 17 9 9 21 21 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 6 6 12 12 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 5 9 11 22 6 7 13 3 5 3 5 10 14 15 10 14 15 1 9 1 9 1 9 3 4 3 4 3 4 11 17 11 17 18 19 20 18 19 20 18 19 20 12 21 12 21 1 22 1 22 -179.9909 -0.0067 0.0121 179.9943 174.8714 -65.5074 55.5217 -0.0041 178.9597 -179.3432 -0.3794 0.0051 121.844 -121.7923 179.3559 -58.8051 57.5586 -118.1437 61.8759 121.8319 -58.1486 -0.4868 179.5328 -31.3108 149.6944 86.8647 -92.1301 -150.7914 30.2137 -0.0011 179.9556 179.9796 -0.0637 -64.5065 64.5127 -179.9959 175.6022 -55.3786 60.1128 55.3542 -175.6267 -60.1352 0.0083 179.9945 -179.9484 0.0377 -0.0129 -179.9907 -179.9993 0.0229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4210 LenP2D= 14617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.31D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00226 0.00322 0.00479 0.00817 0.01456 0.01745 0.02001 0.02056 0.02249 0.02366 0.03140 0.03530 0.04724 0.05053 0.05131 0.05459 0.05692 0.05934 0.07489 0.08485 0.10005 0.13449 0.14658 0.15398 0.15651 0.15909 0.16001 0.16045 0.16191 0.17838 0.19586 0.20218 0.21990 0.22550 0.23593 0.25281 0.26704 0.28578 0.29292 0.30442 0.33572 0.33897 0.34128 0.34259 0.34309 0.34665 0.35177 0.35947 0.35964 0.36039 0.36665 0.39428 0.41890 0.44279 0.45131 0.45326 0.48218 0.50697 0.51728 0.52889 0.56617 0.88601 RFO step: Lambda=-1.91423757D-09. 1 2 3 0.00173482 0.00000193 0.00000000 0.00000143 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.68460 2.67496 2.73469 1.90054 2.40811 2.58048 2.78998 1.93834 2.84309 2.96424 2.10266 2.60746 2.91334 2.09281 2.08393 2.74535 2.05330 2.08574 2.08989 2.08813 2.61013 2.05663 2.05261 1.85619 1.83509 2.14866 2.05660 2.07578 1.91009 1.88676 1.91966 1.97560 1.90560 1.86543 2.02662 1.91390 2.34253 2.18341 2.06225 2.03726 1.95857 1.90388 1.86006 1.92471 1.93471 1.87912 1.86864 2.18148 2.23291 1.93334 1.94760 1.92002 1.88991 1.89021 1.88099 1.87414 2.20997 2.19905 1.91188 2.01888 2.35236 3.13233 0.00625 -0.00599 -3.13749 -2.25196 -0.09306 1.93780 0.00810 -3.10834 -3.06235 0.10440 2.10410 -2.04088 -0.01672 -1.10937 1.02883 3.05299 -2.97038 0.15083 1.20716 -1.95482 -0.86835 2.25286 0.13678 -3.02815 2.25562 -0.90932 -1.92902 1.18923 -0.00414 3.11971 -3.12629 -0.00244 -1.05587 1.05121 3.13807 3.10095 -1.07515 1.01171 1.02162 3.12870 -1.06763 0.00037 3.13549 -3.12279 0.01233 0.00354 3.13231 -3.13163 -0.00286 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00006 -0.00002 -0.00006 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00006 0.00011 -0.00006 -0.00004 0.00010 -0.00005 0.00000 0.00000 0.00000 0.00005 0.00003 -0.00002 0.00000 -0.00001 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00007 0.00004 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00016 -0.00007 0.00019 0.00028 0.00306 0.00304 0.00300 0.00270 0.00269 0.00265 -0.00010 -0.00006 -0.00010 -0.00007 -0.00010 -0.00006 -0.00005 -0.00014 -0.00005 -0.00013 -0.00005 -0.00013 -0.00003 -0.00004 -0.00007 -0.00008 0.00006 0.00011 0.00006 -0.00001 0.00004 -0.00001 0.00002 0.00007 0.00002 0.00001 0.00001 0.00003 0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00022 -0.00020 -0.00023 0.00013 0.00012 0.00000 0.00000 -0.00018 -0.00020 -0.00019 -0.00006 -0.00007 -0.00007 -0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00003 0.00024 0.00024 0.00024 0.00024 0.00025 0.00026 -0.00001 -0.00001 0.00001 0.00000 0.00011 0.00009 0.00009 0.00013 0.00011 0.00011 0.00013 0.00011 0.00011 -0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00003 0.00000 -0.00006 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00006 -0.00001 -0.00006 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00006 0.00009 -0.00005 -0.00005 0.00011 -0.00005 0.00000 -0.00001 0.00001 0.00005 0.00002 -0.00001 -0.00001 -0.00001 -0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00008 0.00006 -0.00006 0.00002 -0.00020 -0.00019 -0.00023 -0.00003 0.00005 0.00020 0.00028 0.00287 0.00285 0.00281 0.00264 0.00261 0.00257 -0.00013 -0.00010 -0.00013 -0.00011 -0.00012 -0.00009 0.00019 0.00011 0.00019 0.00011 0.00020 0.00012 -0.00004 -0.00006 -0.00006 -0.00008 0.00017 0.00021 0.00015 0.00012 0.00016 0.00010 0.00015 0.00018 0.00012 0.00000 0.00003 0.00002 0.00005 0.00004 -0.00006 0.00001 -0.00009 2.68461 2.67497 2.73468 1.90054 2.40811 2.58048 2.78998 1.93835 2.84308 2.96427 2.10266 2.60745 2.91331 2.09283 2.08392 2.74536 2.05330 2.08574 2.08990 2.08813 2.61012 2.05663 2.05261 1.85619 1.83505 2.14872 2.05658 2.07573 1.91008 1.88676 1.91966 1.97561 1.90562 1.86540 2.02663 1.91389 2.34252 2.18344 2.06223 2.03725 1.95851 1.90397 1.86001 1.92466 1.93482 1.87906 1.86864 2.18147 2.23292 1.93339 1.94761 1.92001 1.88990 1.89020 1.88094 1.87415 2.20997 2.19905 1.91188 2.01887 2.35238 3.13241 0.00631 -0.00606 -3.13747 -2.25216 -0.09325 1.93758 0.00807 -3.10829 -3.06216 0.10468 2.10698 -2.03803 -0.01391 -1.10673 1.03145 3.05556 -2.97050 0.15073 1.20703 -1.95493 -0.86847 2.25276 0.13697 -3.02805 2.25580 -0.90921 -1.92882 1.18935 -0.00418 3.11965 -3.12635 -0.00252 -1.05570 1.05142 3.13822 3.10108 -1.07499 1.01181 1.02176 3.12888 -1.06750 0.00037 3.13552 -3.12277 0.01238 0.00358 3.13225 -3.13162 -0.00295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.006634 0.001735 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.400228e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 4 4 5 5 5 6 8 8 8 9 9 10 10 10 11 11 12 6 12 5 23 7 7 8 16 6 7 13 9 10 14 15 11 17 18 19 20 12 21 22 1.4206 1.4155 1.4471 1.0057 1.2743 1.3655 1.4764 1.0257 1.5045 1.5686 1.1127 1.3798 1.5417 1.1075 1.1028 1.4528 1.0866 1.1037 1.1059 1.105 1.3812 1.0883 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 7 7 8 2 2 2 6 6 7 1 1 5 3 3 4 4 4 4 10 10 14 6 6 11 8 8 8 18 18 19 9 9 12 1 1 11 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 23 8 16 16 6 7 13 7 13 13 5 9 9 4 5 5 10 14 15 14 15 15 11 17 17 18 19 20 19 20 20 12 21 21 11 22 22 106.352 105.1432 123.1092 117.8344 118.9337 109.4402 108.1034 109.9884 113.1933 109.1827 106.8813 116.1167 109.6581 134.217 125.1002 118.1582 116.7266 112.2177 109.0842 106.5736 110.2775 110.8509 107.6654 107.0653 124.9896 127.9362 110.7721 111.589 110.0089 108.2841 108.3009 107.7729 107.3805 126.6222 125.9961 109.5428 115.6731 134.7805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 6 6 23 23 23 8 8 16 16 7 7 7 16 16 16 2 2 7 7 13 13 2 2 6 6 13 13 1 1 5 5 4 4 4 14 14 14 15 15 15 6 6 17 17 9 9 21 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 6 6 12 12 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 5 9 11 22 6 7 13 3 5 3 5 10 14 15 10 14 15 1 9 1 9 1 9 3 4 3 4 3 4 11 17 11 17 18 19 20 18 19 20 18 19 20 12 21 12 21 1 22 1 179.4691 0.3581 -0.3434 -179.7648 -129.0276 -5.3321 111.0278 0.4641 -178.0946 -175.4598 5.9815 120.5563 -116.9336 -0.958 -63.5624 58.9477 174.9234 -170.19 8.6418 69.1651 -112.003 -49.7527 129.0791 7.837 -173.5005 129.2373 -52.1002 -110.5247 68.1378 -0.2372 178.7461 -179.1234 -0.1401 -60.497 60.23 179.798 177.6715 -61.6015 57.9666 58.5344 179.2615 -61.1705 0.0215 179.6505 -178.9224 0.7066 0.203 179.4683 -179.429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.09049999999996 AuxInfo=1/0/N:10,8,11,9,12,6,5,7,4,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,11.1/rA:23OOO1NCC3C3CC3CC3C3HHHHHHHHHHH/rB:;;;s2;s1s5;s3s4s5;s4;s6;s8;s9;s1s11;s5;s8;s8;s4;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.330121 0.000000 4.387562 2.764910 0.000000 3.806674 3.581200 2.322803 0.000000 2.402887 1.417063 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4.280032 4.940386 2.911228 1.476394 3.903233 4.422852 2.499383 0.000000 2.289304 2.977382 4.488602 4.198611 2.657592 1.379808 3.693170 5.518482 0.000000 5.050731 5.956695 4.035981 2.505558 4.828313 5.432094 3.588103 1.541674 6.657409 0.000000 2.284629 4.366487 5.614378 4.795425 3.773490 2.278367 4.664078 6.027426 1.452779 7.068417 0.000000 1.415528 4.665362 5.528742 4.176305 3.673816 2.270292 4.391396 5.363818 2.284107 6.192905 1.381219 0.000000 2.688251 2.105491 3.074112 2.816613 1.112679 2.145154 2.170772 4.201523 3.378585 4.791390 4.315492 3.985723 0.000000 4.422084 5.545183 3.627553 2.115517 4.495110 4.695955 3.188612 1.107468 5.617847 2.187847 5.933020 5.269473 4.928046 0.000000 4.982245 4.854743 2.423442 2.079582 4.096521 4.833757 2.538411 1.102766 5.861058 2.191602 6.564313 6.086588 4.501315 1.784318 0.000000 2.198797 3.983544 3.230651 1.025726 2.599985 2.686258 2.055426 2.167291 3.898468 2.869314 4.238736 3.400856 2.754229 2.526449 3.007402 0.000000 3.334323 2.841777 4.634560 4.857942 3.057869 2.191780 4.103026 6.134114 1.086561 7.360927 2.287377 3.338970 3.868390 6.268274 6.306057 4.734833 0.000000 5.318716 5.749823 3.913352 2.784024 4.717955 5.568737 3.569591 2.191327 6.875043 1.103726 7.429945 6.591191 4.502648 3.107193 2.534817 3.222812 7.521367 0.000000 4.763900 6.323689 4.751600 2.795384 5.042737 5.422204 4.044291 2.203293 6.645010 1.105922 6.852230 5.813741 4.895852 2.561373 3.117631 2.749989 7.469282 1.790858 0.000000 6.054597 6.888885 4.738373 3.453257 5.832305 6.428182 4.486260 2.182557 7.599811 1.104993 7.986320 7.125030 5.856933 2.513857 2.540630 3.873520 8.273888 1.790294 1.786089 0.000000 3.335528 5.248081 6.571675 5.821914 4.803896 3.330434 5.687422 6.992392 2.276261 8.065865 1.088321 2.204353 5.366098 6.802170 7.514776 5.269745 2.770071 8.476403 7.826864 8.947709 0.000000 2.125033 5.674681 6.348234 4.699875 4.577039 3.272867 5.159685 5.740886 3.363386 6.392828 2.280601 1.086192 4.752685 5.547050 6.588323 3.799972 4.403252 6.868043 5.843175 7.278442 2.788118 0.000000 4.333457 1.005720 1.960013 3.621925 1.966235 3.094596 2.260783 4.648480 3.687991 5.721680 5.075296 5.347219 2.670826 5.290963 4.349493 4.155214 3.494259 5.494360 6.253367 6.556419 5.949447 6.338637 0.000000 1.3786411 0.6076960 0.4556004 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= 139 140 140 140 140 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4186 LenP2D= 14442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.76D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -590.782041655548 -590.626717178723 0.155324476825 -590.965327736811 -0.338610558088 -591.007058730167 -0.041730993356 -591.066470346846 -0.059411616679 -591.070854753651 -0.004384406805 -591.071345081085 -0.000490327434 -591.071421272810 -0.000076191726 -591.071424656028 -0.000003383218 -591.071498002467 -0.000073346439 -591.071497825491 0.000000176975 -591.071498153983 -0.000000328492 -591.071498162495 -0.000000008512 -591.071498183073 -0.000000020578 -591.071498183532 -0.000000000459 -591.071498183535 -0.000000000003 -591.071498183545 -0.000000000010 -591.071498184 17 5.894688743214e+02 -2.818909465026e+03 9.204429425285e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.69684577e-01 -9.65085763e-01 -1.25022855e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.007748871 -0.007227063 -0.034919153 0.015781469 0.022750827 0.012063897 -0.000561189 0.026546399 0.038008970 0.012174225 0.013522715 0.003036638 0.016920111 -0.010408191 0.002671255 -0.067569091 0.043493192 -0.013620535 0.008798347 -0.020192828 -0.038263693 -0.001690638 -0.004180303 -0.001810949 -0.001965066 0.002124543 0.030817349 -0.030119523 -0.015359968 0.010868552 0.019626331 -0.012919635 0.005857989 0.038982912 -0.027529025 0.000169040 0.001831389 -0.010916894 -0.010965934 -0.009809325 -0.001293939 -0.004813447 -0.003088465 -0.010627134 0.001450063 0.004440134 0.000918528 -0.003687222 -0.003374166 0.002661120 0.001545728 0.001650536 0.004873969 0.000251749 0.004104672 0.001411302 0.002738407 -0.008581721 -0.007812618 -0.002167244 0.003379248 -0.001879004 0.003087754 0.003825898 -0.002593386 -0.000647803 -0.012504958 0.014637392 -0.001671410 0.067569091 0.017020831 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -591.122356137917 -591.122431379400 -0.000075241483 -591.122410631756 0.000020747644 -591.122407236572 0.000003395184 -591.122411122911 -0.000003886339 -591.122411201789 -0.000000078879 -591.122411224449 -0.000000022660 -591.122411229155 -0.000000004706 -591.122411229278 -0.000000000123 -591.122411229314 -0.000000000036 -591.122411229304 0.000000000010 -591.122411229 11 5.883793412783e+02 -2.781372780552e+03 9.020895525458e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 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 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 -18.839794 -18.755655 -18.754484 -14.040547 -10.014578 -9.978397 -9.965641 -9.960886 -9.944916 -9.916752 -9.910710 -9.901445 -1.022870 -0.971092 -0.924851 -0.860639 -0.735707 -0.722706 -0.694251 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4.2979 -0.5256 6.5305 -3.3577 -3.1728 -0.0653 4.2979 -0.5256 33.0790 -26.8061 -28.4544 3.6187 -32.3364 -9.4768 18.3451 -5.2830 -18.3084 10.5316 -2019.2559 -717.9703 -384.1643 -45.2419 76.8867 -74.3052 -136.5879 53.2015 -133.1223 -461.4001 -442.5441 -155.5355 -52.9203 -2.5678 -10.9586 0 -591.1224112 5.395E-9 4.138E-6 4.8552299,-2.4963473,-2.3588826,-0.048568,3.1953663,-0.3907343 C01 [X(C8H11N1O3)] -0.1987288 -1.565597 -0.8981388 @ 0.000000429 0.000004007 -0.000007083 0.000003943 0.000000520 -0.000010643 0.000001806 0.000002275 0.000001341 0.000002698 0.000002379 0.000009897 0.000003631 0.000006450 0.000003996 -0.000002529 0.000000718 -0.000001118 -0.000002547 -0.000002345 -0.000000284 -0.000006151 -0.000006533 0.000002320 -0.000002585 0.000005779 -0.000002951 0.000003323 -0.000005138 0.000004751 0.000000538 0.000006507 -0.000004031 0.000001710 -0.000005219 0.000005618 -0.000004430 0.000000645 -0.000001245 0.000003760 -0.000002066 0.000000704 0.000005464 0.000000909 -0.000001062 -0.000000548 -0.000002980 0.000001742 0.000000492 0.000007285 -0.000005894 -0.000001289 -0.000006997 0.000001333 -0.000000675 -0.000006675 0.000004336 -0.000001283 -0.000006442 0.000005038 0.000000678 0.000005049 -0.000001537 0.000000616 0.000002627 -0.000001736 -0.000007051 -0.000000755 -0.000003495 158.09049999999996 AuxInfo=1/0/N:10,8,11,9,12,6,5,7,4,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,11.1/rA:23OOO1NCC3C3CC3CC3C3HHHHHHHHHHH/rB:;;;s2;s1s5;s3s4s5;s4;s6;s8;s9;s1s11;s5;s8;s8;s4;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000044778 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:10,8,11,9,12,6,5,7,4,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,11.1/rA:23OOO1NCC3C3CC3CC3C3HHHHHHHHHHH/rB:;;;s2;s1s5;s3s4s5;s4;s6;s8;s9;s1s11;s5;s8;s8;s4;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6964.inp" -scrdir="/scratch/" chk=000044778-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 000044778 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000035 0.088638 0.030125 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.158411e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 699.7815291982 142 332 142 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:10,8,11,9,12,6,5,7,4,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,11.1/rA:23OOO1NCC3C3CC3CC3C3HHHHHHHHHHH/rB:;;;s2;s1s5;s3s4s5;s4;s6;s8;s9;s1s11;s5;s8;s8;s4;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.706724 0.000000 4.367640 2.637213 0.000000 2.959840 3.693612 2.343017 0.000000 2.482626 1.447137 2.443565 2.500371 0.000000 1.420631 2.409768 3.573734 3.004971 1.504500 0.000000 3.153917 2.442429 1.274317 1.365532 1.568608 2.565721 0.000000 4.280033 4.940386 2.911228 1.476394 3.903234 4.422852 2.499383 0.000000 2.289303 2.977381 4.488601 4.198611 2.657591 1.379807 3.693169 5.518482 0.000000 5.050730 5.956694 4.035980 2.505558 4.828313 5.432094 3.588103 1.541674 6.657409 0.000000 2.284629 4.366487 5.614378 4.795425 3.773490 2.278368 4.664078 6.027426 1.452780 7.068417 0.000000 1.415527 4.665362 5.528741 4.176304 3.673816 2.270292 4.391396 5.363817 2.284107 6.192904 1.381219 0.000000 2.688252 2.105491 3.074112 2.816613 1.112679 2.145154 2.170772 4.201523 3.378584 4.791390 4.315492 3.985723 0.000000 4.422084 5.545183 3.627552 2.115516 4.495110 4.695955 3.188612 1.107468 5.617847 2.187846 5.933020 5.269473 4.928046 0.000000 4.982245 4.854743 2.423442 2.079582 4.096522 4.833757 2.538412 1.102766 5.861058 2.191601 6.564313 6.086587 4.501316 1.784317 0.000000 2.198797 3.983544 3.230651 1.025726 2.599986 2.686258 2.055427 2.167291 3.898468 2.869313 4.238737 3.400856 2.754230 2.526448 3.007402 0.000000 3.334323 2.841777 4.634560 4.857942 3.057869 2.191780 4.103026 6.134114 1.086561 7.360927 2.287377 3.338970 3.868390 6.268274 6.306057 4.734834 0.000000 5.318716 5.749822 3.913352 2.784024 4.717955 5.568737 3.569591 2.191326 6.875043 1.103726 7.429945 6.591190 4.502648 3.107192 2.534816 3.222811 7.521367 0.000000 4.763900 6.323690 4.751601 2.795385 5.042738 5.422204 4.044291 2.203293 6.645010 1.105922 6.852230 5.813741 4.895853 2.561373 3.117632 2.749989 7.469283 1.790858 0.000000 6.054598 6.888885 4.738374 3.453258 5.832305 6.428182 4.486261 2.182557 7.599811 1.104993 7.986321 7.125030 5.856934 2.513857 2.540630 3.873519 8.273888 1.790293 1.786089 0.000000 3.335528 5.248082 6.571676 5.821914 4.803896 3.330435 5.687422 6.992392 2.276262 8.065865 1.088321 2.204354 5.366098 6.802171 7.514776 5.269745 2.770072 8.476404 7.826864 8.947710 0.000000 2.125033 5.674681 6.348234 4.699875 4.577039 3.272867 5.159685 5.740886 3.363385 6.392828 2.280600 1.086192 4.752685 5.547051 6.588323 3.799972 4.403251 6.868043 5.843175 7.278442 2.788118 0.000000 4.333457 1.005720 1.960014 3.621925 1.966236 3.094596 2.260783 4.648481 3.687991 5.721680 5.075296 5.347219 2.670827 5.290963 4.349494 4.155215 3.494259 5.494361 6.253368 6.556420 5.949448 6.338637 0.000000 C8H11NO3 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 0 158.09049999999996 AuxInfo=1/0/N:10,8,11,9,12,6,5,7,4,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,11.1/rA:23OOO1NCC3C3CC3CC3C3HHHHHHHHHHH/rB:;;;s2;s1s5;s3s4s5;s4;s6;s8;s9;s1s11;s5;s8;s8;s4;s9;s10;s10;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3786414 0.6076960 0.4556005 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= 4465 NPrTT= 22863 LenC2= 4186 LenP2D= 14442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.76D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -590.863174007679 -590.727970229201 0.135203778478 -591.027742169994 -0.299771940793 -591.028175259370 -0.000433089376 -591.078185059002 -0.050009799631 -591.121810263283 -0.043625204281 -591.122132147952 -0.000321884669 -591.122297100667 -0.000164952715 -591.122313083813 -0.000015983147 -591.122315026614 -0.000001942800 -591.122436971435 -0.000121944821 -591.122437073573 -0.000000102138 -591.122437071591 0.000000001981 -591.122437147307 -0.000000075716 -591.122437156953 -0.000000009646 -591.122437157192 -0.000000000239 -591.122437157274 -0.000000000082 -591.122437157284 -0.000000000010 -591.122437157 18 5.883791698354e+02 -2.781372571810e+03 9.020894356190e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015687. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.06D-15 1.39D-09 XBig12= 1.85D+02 5.80D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.06D-15 1.39D-09 XBig12= 7.61D+01 1.54D+00. 69 vectors produced by pass 2 Test12= 6.06D-15 1.39D-09 XBig12= 2.75D-01 5.55D-02. 69 vectors produced by pass 3 Test12= 6.06D-15 1.39D-09 XBig12= 1.26D-04 1.36D-03. 43 vectors produced by pass 4 Test12= 6.06D-15 1.39D-09 XBig12= 1.77D-08 1.84D-05. 4 vectors produced by pass 5 Test12= 6.06D-15 1.39D-09 XBig12= 2.62D-12 1.56D-07. 1 vectors produced by pass 6 Test12= 6.06D-15 1.39D-09 XBig12= 3.14D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 324 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.437 1.772 111.055 7.184 -4.740 67.634 179.971 6.466 218.429 19.922 -22.556 116.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT738.700S 2017-05-11T00:46:39.000+02:00 -18.83981 -18.75564 -18.75448 -14.04057 -10.01459 -9.97839 -9.96565 -9.96088 -9.94493 -9.91675 -9.91072 -9.90145 -1.02288 -0.97109 -0.92484 -0.86065 -0.73571 -0.72270 -0.69425 -0.63705 -0.58443 -0.55054 -0.54406 -0.51264 -0.49173 -0.48054 -0.44284 -0.43575 -0.41170 -0.40758 -0.39198 -0.38092 -0.37298 -0.36312 -0.36090 -0.34518 -0.33857 -0.32778 -0.31908 -0.28633 -0.25630 -0.23952 -0.23538 -0.22125 -0.20243 -0.04602 -0.03080 0.01888 0.03909 0.06134 0.08768 0.09723 0.09874 0.10624 0.11718 0.12667 0.13868 0.14436 0.14798 0.15224 0.16099 0.16445 0.17228 0.18973 0.19423 0.20851 0.22226 0.23606 0.24461 0.25531 0.26290 0.26722 0.28521 0.28819 0.29379 0.31130 0.32166 0.33703 0.34936 0.35223 0.36362 0.36910 0.38165 0.39804 0.41657 0.41806 0.42822 0.45167 0.46410 0.49311 0.50029 0.50952 0.52119 0.58075 0.59226 0.61623 0.62260 0.64541 0.66568 0.71212 0.74502 0.77315 0.78277 0.81438 0.82589 0.83532 0.85584 0.88414 0.89465 0.92298 0.94885 0.95246 0.98476 0.99095 1.02164 1.04436 1.06081 1.07021 1.10533 1.12149 1.13528 1.16508 1.22570 1.23284 1.29383 1.36354 1.40398 1.63742 1.69771 1.74450 22.32119 22.42383 22.47117 22.50956 22.58128 22.61005 22.61554 22.71288 31.47252 41.48993 41.51438 41.54456 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N C C C C C C C C H H H H H H H H H H H -0.290760 -0.454828 -0.303137 -0.352178 -0.252414 0.358684 0.190132 -0.341973 -0.388042 -0.653413 -0.251268 -0.169813 0.245828 0.222073 0.258562 0.344614 0.286417 0.233382 0.208541 0.222808 0.254868 0.257572 0.374344 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N C C C C C C C C -0.290760 -0.080484 -0.303137 -0.007563 -0.006586 0.358684 0.190132 0.138662 -0.101625 0.011318 0.003600 0.087759 0.00000 2.54726779e-01 -1.79708717e+00 -5.26447832e-02 1.18436756e+02 1.77198404e+00 1.11055361e+02 7.18356926e+00 -4.73966872e+00 6.76341756e+01 0.0003 0.0006 0.0008 4.8208 8.7905 13.4873 33.3419 53.3126 68.7872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.0996 53.2847 68.7534 91.6766 106.2659 178.6141 194.0918 245.7137 295.3567 332.7670 354.2147 412.4366 467.3105 541.8095 571.9091 587.9067 619.6478 685.5784 710.8483 713.8762 786.1003 801.7868 833.8547 867.7252 879.3695 887.1467 893.8962 912.7403 983.2507 1035.1199 1041.4829 1077.2406 1105.5761 1128.5986 1150.5951 1157.3055 1201.9451 1213.7775 1246.0336 1281.8228 1299.7410 1352.4462 1356.2933 1382.7326 1393.0630 1471.7482 1476.2610 1484.8402 1496.1063 1529.7419 1601.9773 1632.2835 2934.7888 2985.0110 2994.7024 3069.8888 3088.8218 3099.3376 3223.3851 3252.0268 3269.4253 3328.8813 3491.9744 2.6006 4.3286 7.7029 3.4554 4.2494 2.9709 2.7438 1.7314 3.2291 4.8404 7.1034 3.3274 3.3516 1.5330 3.5057 3.3258 3.8547 1.2226 1.3718 2.4406 1.7294 2.2214 1.5180 6.2633 2.2338 1.6126 2.6046 3.4910 2.0691 2.5337 4.0884 3.2354 2.2032 1.4768 1.7986 3.2302 1.3586 1.3608 2.1844 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