Gaussian 09 GINC-KIMIK2133 CBGUSER 000041092 EM64L-G09RevD.01 9-May-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 124.09570000000001 0 1 AuxInfo=1/0/N:7,9,8,10,2,4,3,5,6,1/CRV:6.3,8.3,9.3,10.1/rA:24O1CCC3C3C3CCCCHHHHHHHHHHHHHH/rB:;s2;s2;s4;s1s3s5;s2;s3;s4;s5;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22671.inp" -scrdir="/scratch/" chk=000041092.chk nprocshared=8 mem=31GB #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 000041092 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 2 3 3 3 4 4 5 5 7 7 7 8 8 8 9 9 9 10 10 10 6 3 4 7 11 6 8 12 5 9 6 10 13 14 15 16 17 18 19 20 21 22 23 24 1.2231 1.5395 1.5128 1.5286 1.0972 1.5069 1.5214 1.0961 1.34 1.4948 1.4756 1.4819 1.0953 1.0959 1.0951 1.0959 1.0954 1.0947 1.095 1.0932 1.0942 1.0929 1.0946 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 2 2 2 6 6 8 2 2 5 4 4 6 1 1 3 2 2 2 13 13 14 3 3 3 16 16 17 4 4 4 19 19 20 5 5 5 22 22 23 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 7 11 7 11 11 6 8 12 8 12 12 5 9 9 6 10 10 3 5 5 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 104.4457 111.1034 110.805 112.3798 109.4628 108.6125 102.7334 112.7579 111.7805 110.544 108.4916 110.2363 114.7434 118.9417 126.2991 105.9752 132.1242 121.8994 124.6355 123.3123 112.0484 110.5046 111.6705 111.1202 108.0173 107.4989 107.8665 111.5673 110.7077 110.7477 107.2967 108.31 108.0677 110.1343 112.6632 110.5803 107.2005 108.4552 107.6496 112.5479 110.3289 110.3093 107.807 107.434 108.2627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 11 11 11 3 3 7 7 11 11 3 3 3 4 4 4 11 11 11 2 2 8 8 12 12 2 2 2 6 6 6 12 12 12 2 2 9 9 2 2 2 5 5 5 4 4 10 10 4 4 4 6 6 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 9 9 9 9 9 9 6 6 6 6 10 10 10 10 10 10 6 8 12 6 8 12 6 8 12 5 9 5 9 5 9 13 14 15 13 14 15 13 14 15 1 5 1 5 1 5 16 17 18 16 17 18 16 17 18 6 10 6 10 19 20 21 19 20 21 1 3 1 3 22 23 24 22 23 24 2.2235 -116.7853 118.3563 -119.1664 121.8249 -3.0336 119.9955 0.9867 -123.8718 -1.9761 176.6684 118.5654 -62.79 -120.6647 57.9799 -58.6479 61.6132 -177.8965 -175.2689 -55.0079 65.4825 63.4731 -176.2658 -55.7755 178.6899 -2.0007 -60.7653 118.5441 60.2205 -120.4701 58.6405 178.0602 -62.0881 -55.7195 63.7003 -176.448 -175.6628 -56.243 63.6087 0.7327 -179.6669 -177.7955 1.8049 -51.6187 -171.2493 68.2368 126.8539 7.2233 -113.2907 -179.8021 0.8779 0.547 -178.773 3.2596 -117.2007 123.2312 -177.1929 62.3468 -57.2213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 138 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3822 LenP2D= 13709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.13D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00085 0.00314 0.00404 0.01074 0.01176 0.01260 0.01749 0.02861 0.03756 0.04227 0.04425 0.04776 0.05451 0.05584 0.05623 0.05719 0.05993 0.06620 0.07057 0.07145 0.07361 0.07764 0.11962 0.15082 0.15720 0.15920 0.15971 0.15992 0.16001 0.16005 0.16013 0.16027 0.16073 0.16192 0.16328 0.16400 0.19420 0.24038 0.24486 0.25037 0.25869 0.28611 0.29193 0.29911 0.30445 0.31411 0.33308 0.33990 0.34056 0.34101 0.34137 0.34184 0.34194 0.34227 0.34232 0.34255 0.34287 0.34330 0.34414 0.34455 0.34542 0.35128 0.36162 0.56123 0.90128 RFO step: Lambda=-1.19986040D-06. 1 2 3 0.00110558 0.00000118 0.00000000 0.00000192 0.00000157 0.00000157 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.39033 2.94239 2.90111 2.92636 2.10174 2.91577 2.91668 2.09805 2.60138 2.84294 2.80894 2.84397 2.08863 2.09011 2.08881 2.08939 2.08642 2.08890 2.09418 2.08294 2.09262 2.08428 2.08777 2.09162 1.82466 1.98451 1.90142 1.98814 1.88354 1.87819 1.82464 2.01849 1.90244 1.96109 1.86018 1.89008 1.96013 2.10407 2.21855 1.90847 2.26601 2.10854 2.18800 2.19701 1.89816 1.92442 1.93576 1.95246 1.88390 1.87739 1.88749 1.93631 1.91979 1.94027 1.88181 1.88856 1.89553 1.93365 1.96349 1.93622 1.88930 1.85501 1.88191 1.96831 1.91718 1.93371 1.90213 1.88713 1.85132 -0.11810 -2.28403 1.86546 -2.29693 1.82032 -0.31337 1.89178 -0.27415 -2.40785 0.08587 -3.08534 2.26239 -0.90881 -1.93650 1.17548 -1.01294 1.07284 -3.10136 -3.10124 -1.01545 1.09352 1.09463 -3.10278 -0.99380 -3.02042 0.11661 -0.81816 2.31887 1.24945 -1.89670 0.96925 3.04979 -1.13320 -1.12376 0.95678 3.05697 3.10951 -1.09314 1.00705 -0.01286 3.10874 -3.12248 -0.00087 -0.95659 -3.07401 1.09943 2.15065 0.03322 -2.07652 3.06920 -0.06780 -0.05452 3.09166 -0.24155 -2.36699 1.87650 2.87809 0.75265 -1.28705 -0.00019 0.00007 -0.00006 0.00003 -0.00001 0.00013 -0.00009 0.00004 -0.00022 0.00008 0.00019 0.00014 0.00002 0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00005 0.00003 0.00004 0.00010 0.00004 -0.00003 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00003 0.00011 0.00011 -0.00022 0.00000 -0.00015 0.00015 0.00005 0.00002 -0.00007 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00008 0.00000 0.00006 0.00002 0.00003 -0.00001 -0.00004 -0.00005 -0.00003 0.00002 0.00012 0.00002 0.00001 -0.00002 0.00003 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00009 0.00008 0.00010 0.00010 0.00009 0.00011 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00004 -0.00005 -0.00004 0.00003 -0.00006 0.00016 -0.00018 0.00001 0.00015 -0.00007 -0.00027 0.00047 -0.00019 0.00016 -0.00014 -0.00038 -0.00007 -0.00001 -0.00004 -0.00001 -0.00006 -0.00003 0.00000 -0.00002 -0.00004 0.00005 -0.00011 0.00022 -0.00028 0.00021 -0.00006 0.00054 -0.00037 -0.00015 -0.00013 0.00016 -0.00064 0.00100 -0.00080 0.00078 -0.00032 -0.00009 -0.00014 0.00027 0.00006 0.00014 -0.00018 -0.00023 -0.00007 0.00030 0.00001 0.00001 -0.00012 0.00002 0.00003 0.00004 -0.00004 0.00001 -0.00027 0.00017 0.00008 0.00006 -0.00006 0.00022 0.00019 -0.00032 -0.00011 0.00003 0.00012 0.00081 -0.00085 -0.00071 0.00094 -0.00036 0.00442 0.00573 0.00582 0.00478 0.00609 0.00618 0.00460 0.00591 0.00600 -0.00305 -0.00161 -0.00321 -0.00176 -0.00371 -0.00226 -0.00096 -0.00091 -0.00093 -0.00091 -0.00086 -0.00088 -0.00041 -0.00036 -0.00037 -0.00470 -0.00451 -0.00588 -0.00569 -0.00624 -0.00605 0.00129 0.00149 0.00140 0.00219 0.00238 0.00229 0.00191 0.00210 0.00201 0.00021 0.00115 -0.00134 -0.00040 -0.00121 -0.00092 -0.00125 0.00046 0.00075 0.00041 0.00299 0.00280 0.00215 0.00196 0.03065 0.03089 0.03134 0.03168 0.03193 0.03237 -0.00021 0.00026 -0.00007 -0.00012 0.00006 0.00037 -0.00049 0.00020 -0.00026 0.00021 0.00051 0.00015 0.00002 0.00005 0.00002 0.00007 0.00005 -0.00001 -0.00001 0.00006 -0.00004 0.00017 -0.00017 0.00023 -0.00023 0.00003 -0.00050 0.00026 0.00026 0.00015 -0.00014 0.00067 -0.00104 0.00070 -0.00078 0.00040 0.00021 0.00022 -0.00048 -0.00008 -0.00027 0.00033 0.00025 0.00008 -0.00033 0.00001 -0.00004 0.00012 -0.00001 -0.00002 -0.00006 0.00005 -0.00005 0.00035 -0.00018 -0.00011 -0.00008 0.00005 -0.00035 -0.00020 0.00039 0.00017 -0.00001 -0.00021 -0.00075 0.00075 0.00051 -0.00088 0.00063 -0.00380 -0.00502 -0.00521 -0.00397 -0.00520 -0.00539 -0.00383 -0.00506 -0.00525 0.00256 0.00102 0.00259 0.00105 0.00312 0.00159 0.00064 0.00060 0.00058 0.00073 0.00069 0.00067 0.00013 0.00010 0.00007 0.00414 0.00393 0.00531 0.00511 0.00570 0.00550 -0.00207 -0.00230 -0.00220 -0.00294 -0.00317 -0.00308 -0.00265 -0.00287 -0.00278 -0.00008 -0.00126 0.00156 0.00038 0.00404 0.00376 0.00416 0.00228 0.00200 0.00240 -0.00271 -0.00251 -0.00165 -0.00144 -0.02880 -0.02878 -0.02954 -0.03011 -0.03008 -0.03085 -0.00005 0.00008 -0.00006 0.00003 -0.00001 0.00010 -0.00002 0.00001 -0.00010 0.00008 0.00012 0.00008 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00004 0.00002 0.00002 0.00006 0.00005 -0.00004 -0.00002 -0.00003 0.00004 -0.00012 0.00012 0.00002 0.00003 0.00003 -0.00004 -0.00010 -0.00001 0.00008 0.00012 0.00008 -0.00021 -0.00002 -0.00014 0.00015 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00007 -0.00001 -0.00002 -0.00002 -0.00001 -0.00013 -0.00001 0.00007 0.00007 0.00002 -0.00009 0.00006 -0.00010 -0.00019 0.00007 0.00028 0.00062 0.00071 0.00061 0.00080 0.00089 0.00079 0.00077 0.00086 0.00076 -0.00049 -0.00058 -0.00062 -0.00071 -0.00058 -0.00067 -0.00032 -0.00031 -0.00035 -0.00018 -0.00017 -0.00022 -0.00027 -0.00026 -0.00030 -0.00057 -0.00058 -0.00057 -0.00059 -0.00053 -0.00055 -0.00078 -0.00081 -0.00081 -0.00076 -0.00079 -0.00079 -0.00074 -0.00077 -0.00077 0.00013 -0.00011 0.00022 -0.00002 0.00284 0.00284 0.00291 0.00274 0.00275 0.00281 0.00028 0.00029 0.00050 0.00051 0.00184 0.00211 0.00180 0.00158 0.00185 0.00153 2.39028 2.94247 2.90105 2.92639 2.10173 2.91587 2.91666 2.09806 2.60128 2.84302 2.80906 2.84405 2.08864 2.09011 2.08882 2.08941 2.08644 2.08889 2.09415 2.08296 2.09264 2.08434 2.08782 2.09158 1.82464 1.98448 1.90147 1.98803 1.88365 1.87821 1.82467 2.01852 1.90240 1.96099 1.86017 1.89016 1.96026 2.10415 2.21834 1.90845 2.26587 2.10869 2.18802 2.19702 1.89814 1.92445 1.93573 1.95246 1.88391 1.87740 1.88747 1.93631 1.91976 1.94035 1.88180 1.88854 1.89551 1.93364 1.96336 1.93621 1.88937 1.85508 1.88193 1.96822 1.91724 1.93362 1.90194 1.88720 1.85160 -0.11747 -2.28332 1.86607 -2.29613 1.82121 -0.31258 1.89255 -0.27329 -2.40709 0.08537 -3.08592 2.26177 -0.90952 -1.93709 1.17480 -1.01326 1.07254 -3.10171 -3.10142 -1.01563 1.09331 1.09435 -3.10304 -0.99410 -3.02099 0.11603 -0.81873 2.31829 1.24892 -1.89725 0.96847 3.04898 -1.13401 -1.12452 0.95599 3.05618 3.10877 -1.09391 1.00628 -0.01273 3.10863 -3.12225 -0.00089 -0.95375 -3.07117 1.10234 2.15339 0.03597 -2.07371 3.06948 -0.06751 -0.05402 3.09217 -0.23970 -2.36487 1.87829 2.87967 0.75450 -1.28552 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000059 0.006756 0.001106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.544615e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 2 3 3 3 4 4 5 5 7 7 7 8 8 8 9 9 9 10 10 10 6 3 4 7 11 6 8 12 5 9 6 10 13 14 15 16 17 18 19 20 21 22 23 24 1.2649 1.557 1.5352 1.5486 1.1122 1.543 1.5434 1.1102 1.3766 1.5044 1.4864 1.505 1.1053 1.106 1.1054 1.1057 1.1041 1.1054 1.1082 1.1022 1.1074 1.103 1.1048 1.1068 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 3 3 4 4 7 2 2 2 6 6 8 2 2 5 4 4 6 1 1 3 2 2 2 13 13 14 3 3 3 16 16 17 4 4 4 19 19 20 5 5 5 22 22 23 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 7 11 7 11 11 6 8 12 8 12 12 5 9 9 6 10 10 3 5 5 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 104.5452 113.7041 108.9436 113.9121 107.9187 107.6121 104.5442 115.6512 109.0017 112.3624 106.5804 108.2937 112.3073 120.5542 127.1134 109.3473 129.8326 120.8104 125.3633 125.8794 108.7567 110.2613 110.9108 111.8679 107.9398 107.5665 108.1451 110.9421 109.996 111.1694 107.8197 108.2068 108.6058 110.7898 112.4996 110.937 108.2489 106.2845 107.8253 112.7757 109.8463 110.7936 108.9842 108.1247 106.0729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001 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 4 4 4 7 7 7 11 11 11 3 3 7 7 11 11 3 3 3 4 4 4 11 11 11 2 2 8 8 12 12 2 2 2 6 6 6 12 12 12 2 2 9 9 2 2 2 5 5 5 4 4 10 10 4 4 4 6 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 9 9 9 9 9 9 6 6 6 6 10 10 10 10 10 6 8 12 6 8 12 6 8 12 5 9 5 9 5 9 13 14 15 13 14 15 13 14 15 1 5 1 5 1 5 16 17 18 16 17 18 16 17 18 6 10 6 10 19 20 21 19 20 21 1 3 1 3 22 23 24 22 23 -6.7665 -130.8652 106.8829 -131.6045 104.2968 -17.955 108.3911 -15.7077 -137.9595 4.9198 -176.7769 129.6255 -52.0712 -110.9533 67.35 -58.0373 61.4694 -177.695 -177.6879 -58.1812 62.6543 62.7174 -177.7759 -56.9404 -173.0575 6.6815 -46.8773 132.8617 71.5882 -108.6728 55.5339 174.7399 -64.9279 -64.3868 54.8192 175.1515 178.1617 -62.6323 57.6999 -0.7371 178.1178 -178.9048 -0.0499 -54.8084 -176.1279 62.9924 123.223 1.9035 -118.9761 175.8524 -3.8849 -3.1238 177.1389 -13.8396 -135.6183 107.5154 164.9024 43.1237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:7,9,8,10,2,4,3,5,6,1/CRV:6.3,8.3,9.3,10.1/rA:24O1CCC3C3C3CCCCHHHHHHHHHHHHHH/rB:;s2;s2;s4;s1s3s5;s2;s3;s4;s5;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.570371 0.000000 2.421088 1.539473 0.000000 3.415923 1.512781 2.412555 0.000000 2.378162 2.404368 2.473325 1.339987 0.000000 1.223103 2.379765 1.506874 2.249718 1.475570 0.000000 4.584046 1.528640 2.530087 2.527091 3.489496 3.478985 0.000000 3.021160 2.548898 1.521442 3.499142 3.534797 2.488883 3.645035 0.000000 4.832463 2.590637 3.833085 1.494775 2.530108 3.715003 3.155974 4.806297 0.000000 2.939902 3.862621 3.876076 2.579831 1.481927 2.585427 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6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13244 0.85923 0.97320 0.83088 1.21152 1.21790 0.97512 0.31466 0.32185 0.34406 1.17426 0.81405 0.72487 0.58366 0.86761 0.88434 0.90001 0.04092 0.06602 0.14398 1.17423 0.81403 0.72648 0.55963 0.87891 0.88392 0.90522 0.04449 0.08845 0.13317 1.17446 0.81380 0.75916 0.40825 0.90098 0.93048 0.72721 -0.07287 -0.11356 0.16945 1.17434 0.81383 0.75301 0.38009 0.90697 0.92470 0.78552 0.02533 -0.06627 0.21332 1.17459 0.81369 0.79384 0.34918 0.89902 0.90944 0.68925 0.11154 0.08539 0.17673 1.17422 0.81428 0.72650 0.69299 0.92553 0.90541 0.89138 0.23711 0.20461 0.17965 1.17422 0.81430 0.72746 0.68933 0.91053 0.92699 0.88748 0.20948 0.22945 0.16982 1.17414 0.81428 0.72447 0.71457 0.89327 0.94171 0.92543 0.16074 0.25938 0.22110 1.17413 0.81431 0.72561 0.69070 0.93212 0.88848 0.94012 0.21294 0.15851 0.23649 0.51933 0.24228 0.51638 0.22536 0.51475 0.25718 0.51372 0.25661 0.51677 0.25989 0.51397 0.26566 0.51225 0.23938 0.51531 0.26423 0.51167 0.25386 0.51449 0.25188 0.51127 0.24608 0.51498 0.27021 0.50985 0.24157 0.50950 0.23835 -3.0371 2.5447 0.7998 4.0422 -63.4642 -62.2511 -60.6613 6.3405 1.0570 -1.3370 -1.3386 -0.1256 1.4642 6.3405 1.0570 -1.3370 -5.4872 -7.6224 -3.6549 -7.9864 8.2393 3.2625 3.1629 -3.5148 2.1382 -3.9954 -914.4028 -890.8123 -215.5273 6.1095 -2.9396 8.8420 4.1143 -11.0544 9.0562 -314.2408 -190.3166 -182.7140 -6.8086 0.4802 -6.6762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:7,9,8,10,2,4,3,5,6,1/CRV:6.3,8.3,9.3,10.1/rA:24O1CCC3C3C3CCCCHHHHHHHHHHHHHH/rB:;s2;s2;s4;s1s3s5;s2;s3;s4;s5;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.678304 0.000000 2.497968 1.557044 0.000000 3.549043 1.535203 2.445790 0.000000 2.452213 2.419956 2.462750 1.376589 0.000000 1.264908 2.451887 1.542959 2.336717 1.486427 0.000000 4.872240 1.548562 2.600207 2.584985 3.624517 3.693657 0.000000 3.046479 2.624356 1.543440 3.696679 3.681571 2.564185 3.609733 0.000000 4.967478 2.639754 3.884633 1.504419 2.580212 3.805425 3.162122 5.060953 0.000000 3.011184 3.896121 3.893423 2.610359 1.504964 2.601150 5.016283 5.012047 3.248644 0.000000 4.249901 1.112190 2.187628 2.155101 3.076576 3.105521 2.162695 2.629286 2.953535 4.476472 0.000000 2.867170 2.186946 1.110241 3.086267 3.088253 2.142670 2.595688 2.165778 4.447981 4.432486 3.007547 0.000000 5.288180 2.192048 2.842923 3.531786 4.459208 4.217997 1.105258 3.450474 4.203970 5.916174 2.516792 2.689849 0.000000 4.839016 2.200906 2.879952 2.844361 3.662611 3.745916 1.106038 4.123571 3.429018 4.926537 3.094788 2.520531 1.788293 0.000000 5.756709 2.212455 3.563147 2.892889 4.154193 4.522851 1.105352 4.506112 2.918247 5.429531 2.502968 3.683409 1.783493 1.790697 0.000000 3.343110 2.867387 2.196495 3.741250 3.746893 2.864868 4.085108 1.105659 4.986172 4.976541 2.504428 3.095857 4.032025 4.759472 4.803930 0.000000 2.777338 3.561027 2.183267 4.458883 4.139855 2.774310 4.513695 1.104087 5.905147 5.302851 3.695905 2.516476 4.334080 4.852646 5.483749 1.785676 0.000000 4.080134 2.941653 2.199173 4.292675 4.538678 3.525493 3.512807 1.105398 5.531115 5.952076 2.817746 2.502342 3.024797 4.118987 4.372398 1.791124 1.794351 0.000000 5.572086 2.900884 4.285770 2.162147 3.311918 4.398271 3.438676 5.206206 1.108195 4.032401 2.788888 4.982149 4.342099 3.989612 2.990935 4.951958 6.149370 5.578983 0.000000 5.202932 3.577314 4.617535 2.178841 2.758214 4.188867 4.197113 5.817433 1.102242 2.869291 3.910034 5.189434 5.259679 4.321251 3.983676 5.683873 6.563231 6.412644 1.791103 0.000000 5.591541 2.959899 4.279250 2.163367 3.291165 4.401116 2.910344 5.554592 1.107365 3.991224 3.421176 4.606897 3.979806 2.985763 2.462670 5.645893 6.416666 5.878493 1.772729 1.785630 0.000000 4.068137 4.299505 4.638158 2.825069 2.183255 3.524879 5.336699 5.761984 2.921784 1.102953 4.760854 5.234743 6.321680 5.307089 5.534214 5.612968 6.182106 6.644307 3.634100 2.216829 3.702761 0.000000 2.799364 4.483857 4.226648 3.375680 2.148129 2.783890 5.770511 5.075572 4.130188 1.104802 4.923959 4.858554 6.573952 5.768530 6.254189 4.915352 5.210049 6.110021 4.755331 3.760757 4.978898 1.797191 0.000000 3.221764 4.460195 4.318687 3.251633 2.161644 3.005403 5.371332 5.553991 3.867367 1.106839 5.216591 4.606047 6.274243 5.051869 5.843328 5.699707 5.729971 6.469764 4.801739 3.458250 4.378485 1.789174 1.767143 0.000000 1.4372399 1.3864273 0.7786571 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3814 LenP2D= 13595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.22D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -425.718986794868 -425.819390274015 -0.100403479147 -425.914538024334 -0.095147750319 -425.260298395391 0.654239628943 -425.926680282345 -0.666381886954 -425.998030002267 -0.071349719922 -425.998220623596 -0.000190621329 -425.998285966218 -0.000065342621 -425.998294661265 -0.000008695047 -425.998270643841 0.000024017423 -425.998270767791 -0.000000123950 -425.998270771718 -0.000000003927 -425.998270850193 -0.000000078474 -425.998270861780 -0.000000011588 -425.998270862165 -0.000000000385 -425.998270862194 -0.000000000028 -425.998270862203 -0.000000000009 -425.998270862 17 4.244951450417e+02 -2.084048314196e+03 6.871629270011e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 4160749568 MDV= 4126595131 LenX= 4126595131 LenY= 4126578306 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19488940e+00 1.00115196e+00 3.14677985e-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 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.048941695 -0.042958207 -0.012269602 0.004056387 0.001369849 -0.008291998 -0.009506106 0.004401887 0.006940852 -0.031496308 0.019889204 0.010979034 0.017419311 -0.002464587 -0.003768202 -0.022586021 0.006018321 0.001753832 -0.006106613 0.006625017 -0.000117736 0.009783618 0.001386473 0.001905126 0.000086966 -0.003516080 0.000651669 -0.005329461 -0.001911132 0.000288866 -0.000224039 0.003993893 0.006528400 0.002666514 0.003095551 -0.004703988 0.004012849 0.005041385 -0.000598558 0.000477491 -0.003669007 -0.005143459 -0.006545070 0.003821292 -0.000361144 -0.003178344 -0.001713885 0.005345597 0.005475787 -0.002780267 -0.000995750 0.001231566 0.006918232 0.001372611 -0.002401870 0.006731909 0.004830993 -0.002704124 -0.005980151 0.000013725 -0.005357980 0.005634966 -0.004175514 -0.007240666 0.000180092 0.001329449 0.004543664 -0.005526682 0.002645422 0.003980754 -0.004588077 -0.004159624 0.048941695 0.010524800 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -426.007342665869 -426.008723809885 -0.001381144017 -426.008720998430 0.000002811455 -426.008724712691 -0.000003714261 -426.008778594093 -0.000053881402 -426.008778692023 -0.000000097930 -426.008778690402 0.000000001621 -426.008778770300 -0.000000079899 -426.008778785479 -0.000000015179 -426.008778785582 -0.000000000103 -426.008778785615 -0.000000000033 -426.008778785617 -0.000000000002 -426.008778786 12 4.237700297551e+02 -2.062400565127e+03 6.767889133971e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 4160749568 MDV= 4126595131 LenX= 4126595131 LenY= 4126578306 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= 8256 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 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 -18.737663 -9.967363 -9.928557 -9.915715 -9.910446 -9.905589 -9.904862 -9.895355 -9.890190 -9.885039 -0.930161 -0.785418 -0.708271 -0.682751 -0.653467 -0.628599 -0.561287 -0.558548 -0.491971 -0.452533 -0.426135 -0.409919 -0.386630 -0.378299 -0.373772 -0.368302 -0.361808 -0.351554 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15.956040 15.957234 2.625892 1.462035 1.421238 1.457540 1.409284 1.342266 1.508345 1.522481 1.360653 1.274496 0.988261 1.224477 1.101626 1.201392 1.329851 1.085160 1.047153 1.173405 1.125589 1.329867 1.335314 1.523310 1.409317 1.430192 1.411414 1.365747 1.418422 2.277761 1.798155 1.639511 1.085709 1.110296 1.018156 1.087167 1.031720 1.123192 1.077771 1.128862 1.110919 1.038343 1.023379 1.359083 0.987661 1.073139 1.112421 1.099315 1.302334 1.246509 1.349483 1.243194 1.323014 1.437373 1.290859 1.420103 1.287448 1.510935 1.313449 1.175200 1.622827 1.932471 1.999908 2.153152 2.240453 1.876593 1.772870 2.016288 2.686733 1.764545 2.050481 1.901680 2.352561 2.016572 2.365500 2.024420 2.338872 2.129359 1.733662 2.810866 1.691492 2.411137 1.937867 2.288373 2.640363 2.775674 2.498369 3.185919 2.937080 3.058265 3.073283 2.848385 2.857546 2.781542 2.671754 2.735785 2.773777 2.581019 2.625820 2.624361 2.609995 2.650772 2.964066 2.569583 2.821951 2.643373 2.603413 2.754211 3.021259 5.178467 57.416273 57.409666 57.414074 57.393771 57.394570 57.388382 57.393212 57.382506 57.396146 105.843445 4.237700297551D+02 PT1139S Tue May 9 13:02:55 2017 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 O C C C C C C C C C H H H H H H H H H H H H H H -0.180855 -0.199714 -0.208533 0.302647 0.089153 -0.002669 -0.751686 -0.739068 -0.829079 -0.773404 0.238387 0.258261 0.228068 0.229669 0.223343 0.220374 0.248361 0.220463 0.234465 0.233625 0.242648 0.214804 0.248584 0.252155 0.00000 -9.90559 -9.90486 -9.89536 -9.89019 -9.88504 -0.93016 -0.78542 -0.70827 -0.68275 -0.65347 -0.62860 -0.56129 -0.55855 -0.49197 -0.45253 -0.42613 -0.40992 -0.38663 -0.37830 -0.37377 -0.36830 -0.36181 -0.35155 -0.34781 -0.33737 -0.32325 -0.32173 -0.31029 -0.30221 -0.28956 -0.28242 -0.21913 -0.18592 -0.07480 0.01989 0.07548 0.09436 0.09833 0.10570 0.11052 0.11973 0.12799 0.13470 0.14484 0.14663 0.15198 0.15630 0.16645 0.17813 0.18140 0.19048 0.19656 0.20365 0.20981 0.22258 0.23646 0.24593 0.25193 0.26479 0.27256 0.28551 0.29221 0.30003 0.31370 0.31418 0.33712 0.34820 0.37228 0.38557 0.38832 0.40396 0.42458 0.44019 0.45753 0.47057 0.48237 0.49428 0.49548 0.50849 0.52944 0.54504 0.55361 0.58752 0.61226 0.67724 0.70628 0.75547 0.80950 0.83811 0.85812 0.89981 0.91255 0.92087 0.93074 0.98935 1.01697 1.02295 1.04529 1.05180 1.06462 1.08238 1.11289 1.11817 1.12045 1.14113 1.16434 1.19168 1.20510 1.26689 1.31497 1.35729 1.46435 1.70407 22.36015 22.54393 22.56663 22.60377 22.62449 22.63693 22.66160 22.69937 22.76111 41.56940 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 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 -18.73766 -9.96736 -9.92856 -9.91571 -9.91045 -9.90559 -9.90486 -9.89536 -9.89019 -9.88504 -0.93016 -0.78542 -0.70827 -0.68275 -0.65347 -0.62860 -0.56129 -0.55855 -0.49197 -0.45253 -0.42613 -0.40992 -0.38663 -0.37830 -0.37377 -0.36830 -0.36181 -0.35155 -0.34781 -0.33737 -0.32325 -0.32173 -0.31029 -0.30221 -0.28956 -0.28242 -0.21913 -0.18592 -0.07480 0.01989 0.07548 0.09436 0.09833 0.10570 0.11052 0.11973 0.12799 0.13470 0.14484 0.14663 0.15198 0.15630 0.16645 0.17813 0.18140 0.19048 0.19656 0.20365 0.20981 0.22258 0.23646 0.24593 0.25193 0.26479 0.27256 0.28551 0.29221 0.30003 0.31370 0.31418 0.33712 0.34820 0.37228 0.38557 0.38832 0.40396 0.42458 0.44019 0.45753 0.47057 0.48237 0.49428 0.49548 0.50849 0.52944 0.54504 0.55361 0.58752 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6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13253 0.85916 0.97694 0.85339 1.19062 1.20396 0.97320 0.32243 0.33704 0.36108 1.17432 0.81408 0.72336 0.59755 0.85789 0.87017 0.89509 0.04489 0.05242 0.15232 1.17431 0.81404 0.72432 0.57806 0.86717 0.86444 0.90005 0.03905 0.07936 0.15049 1.17452 0.81385 0.75972 0.43978 0.89913 0.91715 0.70874 -0.08939 -0.09874 0.18242 1.17441 0.81389 0.75204 0.41938 0.89628 0.91135 0.77428 -0.00884 -0.08567 0.23919 1.17467 0.81375 0.79042 0.38172 0.89282 0.89520 0.66740 0.09854 0.09629 0.18456 1.17426 0.81433 0.72509 0.70251 0.91906 0.89151 0.89245 0.23155 0.19287 0.19637 1.17425 0.81435 0.72577 0.69747 0.89566 0.91818 0.89190 0.19578 0.22013 0.19053 1.17417 0.81431 0.72234 0.73088 0.88177 0.93808 0.92123 0.15783 0.25976 0.22261 1.17417 0.81433 0.72302 0.71033 0.92748 0.88066 0.92981 0.22223 0.16424 0.22963 0.51183 0.26051 0.51003 0.24675 0.51047 0.26460 0.50978 0.26620 0.51210 0.26661 0.51019 0.27442 0.50760 0.24334 0.51101 0.27631 0.50593 0.25992 0.51035 0.25588 0.50581 0.25197 0.51107 0.27850 0.50536 0.23864 0.50569 0.25364 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 O C C C C C C C C C H H H H H H H H H H H H H H -0.210351 -0.182092 -0.191286 0.292815 0.113683 0.004634 -0.739994 -0.724025 -0.822981 -0.775892 0.227666 0.243219 0.224930 0.224023 0.221287 0.215385 0.249057 0.212675 0.234154 0.233769 0.242223 0.210431 0.256007 0.240662 0.00000 -1.32286406e+00 1.08713417e+00 9.78517528e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3624 2.7632 0.2487 4.3592 -63.4480 -62.9497 -60.8186 6.5611 -0.0772 -0.2625 -1.0426 -0.5443 1.5868 6.5611 -0.0772 -0.2625 -10.2486 -1.9904 -10.4968 -10.4737 11.6516 -1.1622 3.6331 -2.1934 -2.2448 -1.9290 -986.0702 -962.6287 -173.5243 6.4008 -26.7852 10.5853 15.0211 -25.7171 19.1818 -341.0168 -193.8447 -188.9823 0.5555 -7.7885 -9.3572 0 -426.0087788 6.75E-9 1.045E-4 -0.7751398,-0.4046388,1.1797787,4.8779866,-0.057402,-0.1951261 C01 [X(C9H14O1)] -1.3228641 1.0871342 0.0978518 @ -0.000147255 0.000119980 0.000022058 -0.000125143 -0.000031622 0.000137137 0.000207872 0.000139014 0.000168002 0.000317999 -0.000029358 0.000016124 -0.000244383 0.000203551 -0.000184357 0.000340956 -0.000201161 -0.000008468 0.000012458 -0.000000765 -0.000023715 -0.000128487 -0.000017593 -0.000090148 -0.000168794 -0.000021160 0.000103607 0.000015296 -0.000207315 -0.000166311 0.000022697 -0.000001052 -0.000006921 -0.000061109 0.000005377 -0.000058170 0.000008100 0.000016794 -0.000002382 0.000004599 -0.000005080 -0.000008252 -0.000014327 -0.000008768 -0.000008500 0.000000555 0.000007551 0.000039866 0.000019186 -0.000016001 0.000025398 0.000026074 -0.000011261 0.000020439 0.000043322 0.000074015 -0.000102759 0.000046203 -0.000058751 0.000058264 -0.000018576 -0.000068233 -0.000102839 -0.000073390 -0.000009872 0.000080540 -0.000016232 0.000026622 0.000106603 -0.000067620 0.000095088 -0.000015217 124.09570000000001 AuxInfo=1/0/N:7,9,8,10,2,4,3,5,6,1/CRV:6.3,8.3,9.3,10.1/rA:24O1CCC3C3C3CCCCHHHHHHHHHHHHHH/rB:;s2;s2;s4;s1s3s5;s2;s3;s4;s5;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000041092 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:7,9,8,10,2,4,3,5,6,1/CRV:6.3,8.3,9.3,10.1/rA:24O1CCC3C3C3CCCCHHHHHHHHHHHHHH/rB:;s2;s2;s4;s1s3s5;s2;s3;s4;s5;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24042.inp" -scrdir="/scratch/" chk=000041092-Freq.chk nprocshared=8 mem=31GB #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 000041092 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000389 0.000112 0.133669 0.035334 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.160631e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 535.8328396641 128 296 128 38 38 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 24 24 24 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 0 124.09570000000001 AuxInfo=1/0/N:7,9,8,10,2,4,3,5,6,1/CRV:6.3,8.3,9.3,10.1/rA:24O1CCC3C3C3CCCCHHHHHHHHHHHHHH/rB:;s2;s2;s4;s1s3s5;s2;s3;s4;s5;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.678304 0.000000 2.497967 1.557043 0.000000 3.549044 1.535204 2.445791 0.000000 2.452214 2.419956 2.462750 1.376589 0.000000 1.264908 2.451888 1.542959 2.336717 1.486427 0.000000 4.872240 1.548562 2.600208 2.584985 3.624517 3.693657 0.000000 3.046479 2.624356 1.543440 3.696679 3.681572 2.564186 3.609733 0.000000 4.967478 2.639755 3.884633 1.504419 2.580212 3.805425 3.162122 5.060953 0.000000 3.011185 3.896122 3.893423 2.610358 1.504963 2.601149 5.016283 5.012047 3.248644 0.000000 4.249901 1.112190 2.187628 2.155102 3.076576 3.105521 2.162695 2.629286 2.953536 4.476472 0.000000 2.867170 2.186946 1.110242 3.086268 3.088253 2.142671 2.595688 2.165777 4.447981 4.432487 3.007547 0.000000 5.288180 2.192047 2.842923 3.531787 4.459208 4.217998 1.105259 3.450474 4.203970 5.916174 2.516791 2.689849 0.000000 4.839016 2.200905 2.879953 2.844361 3.662611 3.745916 1.106038 4.123571 3.429017 4.926536 3.094788 2.520532 1.788293 0.000000 5.756709 2.212454 3.563147 2.892889 4.154192 4.522850 1.105351 4.506111 2.918246 5.429531 2.502968 3.683409 1.783493 1.790696 0.000000 3.343109 2.867387 2.196494 3.741250 3.746893 2.864868 4.085107 1.105659 4.986172 4.976540 2.504427 3.095856 4.032024 4.759471 4.803929 0.000000 2.777338 3.561028 2.183267 4.458883 4.139856 2.774311 4.513695 1.104087 5.905148 5.302851 3.695906 2.516475 4.334080 4.852646 5.483749 1.785677 0.000000 4.080134 2.941652 2.199173 4.292676 4.538678 3.525494 3.512807 1.105398 5.531115 5.952076 2.817745 2.502342 3.024796 4.118987 4.372397 1.791125 1.794352 0.000000 5.572086 2.900884 4.285769 2.162146 3.311918 4.398270 3.438675 5.206206 1.108194 4.032400 2.788889 4.982149 4.342098 3.989611 2.990934 4.951957 6.149370 5.578982 0.000000 5.202932 3.577314 4.617535 2.178841 2.758214 4.188866 4.197112 5.817433 1.102242 2.869291 3.910035 5.189434 5.259679 4.321250 3.983676 5.683873 6.563232 6.412643 1.791103 0.000000 5.591542 2.959900 4.279250 2.163367 3.291165 4.401116 2.910344 5.554592 1.107364 3.991225 3.421177 4.606897 3.979807 2.985763 2.462670 5.645893 6.416667 5.878493 1.772729 1.785630 0.000000 4.068138 4.299506 4.638158 2.825069 2.183255 3.524879 5.336699 5.761984 2.921784 1.102953 4.760855 5.234744 6.321681 5.307088 5.534214 5.612968 6.182107 6.644307 3.634100 2.216829 3.702761 0.000000 2.799364 4.483857 4.226647 3.375679 2.148129 2.783888 5.770510 5.075572 4.130188 1.104802 4.923959 4.858554 6.573952 5.768529 6.254188 4.915351 5.210049 6.110020 4.755330 3.760757 4.978898 1.797192 0.000000 3.221765 4.460195 4.318687 3.251633 2.161644 3.005403 5.371331 5.553991 3.867366 1.106840 5.216591 4.606048 6.274242 5.051868 5.843328 5.699707 5.729972 6.469764 4.801739 3.458250 4.378485 1.789174 1.767143 0.000000 C9H14O 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 0 124.09570000000001 AuxInfo=1/0/N:7,9,8,10,2,4,3,5,6,1/CRV:6.3,8.3,9.3,10.1/rA:24O1CCC3C3C3CCCCHHHHHHHHHHHHHH/rB:;s2;s2;s4;s1s3s5;s2;s3;s4;s5;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4372400 1.3864272 0.7786571 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= 3916 NPrTT= 19558 LenC2= 3814 LenP2D= 13595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.22D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -425.741418682711 -425.755648028926 -0.014229346215 -425.898849484315 -0.143201455389 -425.428021323674 0.470828160641 -425.970317010728 -0.542295687054 -426.008087451687 -0.037770440959 -426.008734170840 -0.000646719153 -426.008785540025 -0.000051369185 -426.008795628201 -0.000010088176 -426.008774543559 0.000021084642 -426.008774423008 0.000000120551 -426.008774656084 -0.000000233076 -426.008774705879 -0.000000049795 -426.008774717488 -0.000000011609 -426.008774717803 -0.000000000314 -426.008774717855 -0.000000000053 -426.008774717859 -0.000000000004 -426.008774718 17 4.237700111208e+02 -2.062400446687e+03 6.767888211840e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227934. IVT= 69758 IEndB= 69758 NGot= 4160749568 MDV= 4126594915 LenX= 4126594915 LenY= 4126578090 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749196 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35178581. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.56D-15 1.33D-09 XBig12= 2.31D+02 1.07D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.56D-15 1.33D-09 XBig12= 4.11D+01 1.49D+00. 72 vectors produced by pass 2 Test12= 4.56D-15 1.33D-09 XBig12= 7.89D-02 2.55D-02. 72 vectors produced by pass 3 Test12= 4.56D-15 1.33D-09 XBig12= 1.68D-05 3.66D-04. 32 vectors produced by pass 4 Test12= 4.56D-15 1.33D-09 XBig12= 1.05D-09 2.82D-06. 3 vectors produced by pass 5 Test12= 4.56D-15 1.33D-09 XBig12= 4.71D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 323 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.508 -4.538 120.195 -1.493 4.214 70.498 160.269 -29.279 246.891 -7.188 20.363 118.747 (Enter /mnt/data/applications/G09/g09/l716.exe) PT545.100S Tue May 9 13:04:16 2017 -18.73767 -9.96736 -9.92856 -9.91571 -9.91046 -9.90559 -9.90486 -9.89535 -9.89020 -9.88504 -0.93016 -0.78542 -0.70827 -0.68275 -0.65347 -0.62860 -0.56129 -0.55855 -0.49197 -0.45253 -0.42613 -0.40992 -0.38663 -0.37830 -0.37377 -0.36830 -0.36181 -0.35156 -0.34781 -0.33737 -0.32325 -0.32173 -0.31029 -0.30221 -0.28956 -0.28242 -0.21914 -0.18592 -0.07480 0.01988 0.07548 0.09435 0.09833 0.10570 0.11052 0.11973 0.12799 0.13471 0.14484 0.14663 0.15199 0.15630 0.16645 0.17813 0.18140 0.19047 0.19656 0.20364 0.20980 0.22258 0.23646 0.24594 0.25192 0.26479 0.27257 0.28551 0.29221 0.30003 0.31369 0.31417 0.33711 0.34820 0.37227 0.38556 0.38830 0.40394 0.42458 0.44018 0.45754 0.47057 0.48236 0.49428 0.49548 0.50850 0.52946 0.54502 0.55367 0.58752 0.61225 0.67724 0.70628 0.75552 0.80948 0.83811 0.85812 0.89981 0.91255 0.92086 0.93074 0.98935 1.01697 1.02295 1.04529 1.05180 1.06463 1.08237 1.11289 1.11816 1.12044 1.14113 1.16433 1.19168 1.20509 1.26689 1.31499 1.35730 1.46435 1.70411 22.36014 22.54392 22.56663 22.60376 22.62449 22.63693 22.66160 22.69938 22.76110 41.56939 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 O C C C C C C C C C H H H H H H H H H H H H H H -0.210357 -0.182165 -0.191222 0.292954 0.113417 0.004762 -0.739898 -0.724131 -0.822939 -0.775873 0.227693 0.243199 0.224923 0.223989 0.221262 0.215402 0.249072 0.212699 0.234140 0.233749 0.242202 0.210433 0.256020 0.240669 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.210357 0.045528 0.051977 0.292954 0.113417 0.004762 -0.069725 -0.046958 -0.112848 -0.068750 0.00000 -6.61613709e-01 1.56734310e+00 2.16879210e-01 1.05508322e+02 -4.53835815e+00 1.20195247e+02 -1.49263594e+00 4.21371144e+00 7.04983419e+01 -32.5289 -8.8497 -0.0004 0.0006 0.0006 10.2072 14.2152 44.1531 104.5615 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 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 -32.1940 44.0980 104.5594 122.7257 189.2180 204.4798 222.8461 235.0848 260.1662 279.0241 308.0199 342.0080 414.1005 521.5302 538.2981 554.4670 568.9117 669.1534 734.4599 815.6354 844.4552 934.5183 977.8438 989.0793 1001.7012 1033.7844 1044.0051 1071.6545 1085.2135 1112.5255 1118.0110 1158.8711 1197.4728 1239.3217 1265.1135 1295.6254 1307.5619 1332.7755 1383.9279 1388.7833 1395.7779 1402.2033 1453.7483 1461.5410 1462.4061 1469.4791 1471.5420 1475.5248 1479.1903 1483.1585 1610.7856 1660.6023 2943.9779 2968.1494 2974.0882 2977.0266 2980.7524 2982.5988 3037.4491 3059.7652 3074.0696 3074.5472 3075.5689 3089.1030 3091.6737 3095.2248 1.0252 3.2402 2.6633 1.1321 2.8746 1.1649 1.6751 1.3584 2.3162 2.2640 3.6181 3.2268 3.1982 4.0270 3.4416 4.7524 3.4411 3.0051 3.3105 2.1407 2.0349 1.6961 1.2378 1.4359 1.6234 1.8535 1.6908 2.3789 2.1557 2.5274 2.3776 1.8128 2.1773 1.3715 1.3320 2.3284 1.6889 3.5415 1.2043 1.2118 1.3903 1.2562 1.0545 1.0467 1.0588 1.0763 1.0474 1.0534 1.0552 1.0501 10.0027 7.7674 1.0821 1.0391 1.0782 1.0392 1.0353 1.0379 1.0953 1.0951 1.1000 1.1001 1.0998 1.0996 1.0979 1.0986 0.0006 0.0037 0.0172 0.0100 0.0606 0.0287 0.0490 0.0442 0.0924 0.1039 0.2022 0.2224 0.3231 0.6453 0.5876 0.8608 0.6562 0.7928 1.0522 0.8391 0.8550 0.8727 0.6973 0.8277 0.9597 1.1671 1.0858 1.6097 1.4958 1.8431 1.7509 1.4344 1.8395 1.2411 1.2560 2.3028 1.7013 3.7064 1.3590 1.3771 1.5958 1.4552 1.3131 1.3173 1.3341 1.3694 1.3363 1.3512 1.3603 1.3610 15.2913 12.6200 5.5258 5.3936 5.6189 5.4264 5.4197 5.4398 5.9538 6.0405 6.1245 6.1269 6.1293 6.1821 6.1832 6.2010 0.6843 1.5910 1.1210 1.7255 0.1335 0.6719 0.9236 0.6867 2.1873 1.9497 3.6608 3.0769 0.9209 0.9315 1.3178 6.9373 3.7679 3.2562 2.4619 3.0103 1.0657 6.6704 7.2432 22.5749 5.8336 4.1303 6.1699 2.0072 11.9421 7.3449 8.5158 7.4508 10.5257 0.1958 1.6701 9.3636 1.1502 37.0847 19.4341 13.0172 38.5662 14.1267 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