Gaussian 09 GINC-KIMIK2028 CBGUSER 000268576 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 180.11589999999995 0 1 AuxInfo=1/0/N:9,14,13,12,11,4,8,5,6,10,7,1,3,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3/rA:30OOOCCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s6;s6;s5;s3s8;s7;s10s11;s2;s3;s4;s4;s5;s8;s9;s9;s9;s11;s12;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16851.inp" -scrdir="/scratch/" chk=000268576.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268576 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 8 8 9 9 9 10 11 11 12 13 13 13 14 14 14 5 24 7 13 10 14 5 6 15 16 9 17 7 8 11 10 18 19 20 21 12 12 22 23 25 26 27 28 29 30 1.4317 0.9883 1.3904 1.4459 1.3813 1.4465 1.546 1.4984 1.1165 1.1072 1.5254 1.1167 1.4171 1.3985 1.3992 1.4024 1.0859 1.097 1.0972 1.0936 1.4056 1.3938 1.0871 1.0878 1.0938 1.0935 1.0986 1.0935 1.0981 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 7 10 5 5 5 6 6 15 1 1 1 4 4 9 4 4 7 2 2 6 6 6 10 5 5 5 19 19 20 3 3 8 7 7 12 10 10 11 2 2 2 25 25 26 3 3 3 28 28 29 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 24 13 14 6 15 16 15 16 16 4 9 17 9 17 17 7 8 8 6 11 11 10 18 18 19 20 21 20 21 21 8 12 12 12 22 22 11 23 23 25 26 27 26 27 27 28 29 30 29 30 30 110.9392 117.6988 117.8125 114.3349 107.6559 109.2611 109.1885 110.4845 105.5061 110.0713 109.7372 101.6123 113.9734 109.863 110.8841 120.9249 120.8323 118.2417 113.2384 124.7372 122.0244 119.516 119.4711 121.0127 111.9179 110.3564 111.8143 106.8238 107.4289 108.286 125.4388 112.6448 121.9163 119.388 121.226 119.386 118.9134 119.7052 121.3814 110.4446 110.4723 101.6547 111.9608 110.7932 111.0683 110.4037 101.7111 110.4282 110.926 112.0057 110.9178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D60 D61 24 24 24 13 13 7 7 7 14 14 10 10 10 6 6 6 15 15 15 16 16 16 5 5 15 15 16 16 1 1 1 4 4 4 17 17 17 4 4 8 8 4 4 7 7 2 2 6 6 6 6 18 18 3 3 8 8 7 7 22 22 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 5 5 5 7 7 13 13 13 10 10 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 4 9 17 6 11 25 26 27 8 12 28 29 30 1 9 17 1 9 17 1 9 17 7 8 7 8 7 8 19 20 21 19 20 21 19 20 21 2 11 2 11 10 18 10 18 12 22 12 22 3 12 3 12 11 23 11 23 10 23 10 23 -51.1307 75.0743 -167.5147 -176.981 3.0114 60.695 -63.7206 178.323 0.8031 -179.3047 -62.585 179.6221 61.828 87.4533 -36.3237 -161.4553 -34.0474 -157.8243 77.0441 -148.1526 88.0704 -37.0611 -80.6889 99.6944 39.9647 -139.652 155.571 -24.0457 -63.6628 55.1566 175.7527 60.2945 179.1138 -60.2901 -175.1184 -56.2991 64.297 0.4318 -179.5609 -179.9418 0.0656 179.571 -0.554 -0.0558 179.8192 179.9351 -0.0806 -0.0732 179.9111 179.9395 0.0568 0.0665 -179.8162 -179.9598 0.1017 -0.0634 179.9981 0.0698 -179.9927 -179.9148 0.0226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6364 LenP2D= 21483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.77D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00416 0.00600 0.01035 0.01079 0.01329 0.01534 0.01711 0.01916 0.02016 0.02035 0.02057 0.02083 0.02107 0.02118 0.02150 0.02706 0.03937 0.04689 0.05242 0.05525 0.05758 0.05963 0.07578 0.09924 0.09960 0.10018 0.10595 0.10638 0.13229 0.15605 0.15944 0.15987 0.15996 0.16000 0.16000 0.16001 0.16016 0.16031 0.16080 0.16113 0.17170 0.17650 0.19085 0.20974 0.22504 0.23287 0.23477 0.24529 0.25130 0.25937 0.27152 0.28879 0.29757 0.31562 0.31859 0.32035 0.32219 0.33223 0.33842 0.33903 0.33988 0.34065 0.34200 0.34384 0.34403 0.34422 0.34450 0.35055 0.35200 0.35341 0.38812 0.39026 0.39466 0.41818 0.42449 0.43814 0.45451 0.45738 0.46765 0.49247 0.49541 0.51476 0.82800 RFO step: Lambda=-6.13741499D-08. 1 2 0.00070457 0.00000093 0.00000038 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D60 D61 2.77795 1.88913 2.68630 2.76873 2.65827 2.76491 2.95536 2.88089 2.09304 2.09048 2.91118 2.09348 2.68608 2.67695 2.67250 2.67738 2.06886 2.08767 2.08531 2.09315 2.67038 2.66086 2.06679 2.06694 2.09031 2.09164 2.07894 2.09369 2.07864 2.09379 1.88336 2.06360 2.04987 2.03437 1.86410 1.88090 1.92041 1.88578 1.87194 1.95176 1.93255 1.82208 1.98250 1.86482 1.90105 2.13382 2.09397 2.05531 2.02182 2.14497 2.11639 2.11860 2.05826 2.10630 1.93900 1.90586 1.94317 1.89129 1.88957 1.89370 2.17622 2.01585 2.09111 2.09543 2.11219 2.07556 2.08946 2.07762 2.11610 1.93412 1.94235 1.83616 1.91836 1.91691 1.91438 1.94468 1.83585 1.94508 1.91316 1.91100 1.91263 -0.56014 1.66984 -2.57005 -3.03489 0.10937 1.01009 -1.13023 3.08090 -0.00825 3.13779 -1.05718 -3.12884 1.08312 1.40209 -0.80089 -2.89753 -0.75229 -2.95527 1.23127 -2.75889 1.32131 -0.77533 -1.27180 1.88443 0.85324 -2.27371 2.89175 -0.23520 -1.15888 0.92617 3.01679 1.05421 3.13926 -1.05330 3.13021 -1.06793 1.02270 0.02944 -3.11477 -3.12648 0.01249 3.12155 -0.01210 -0.00605 -3.13970 3.12923 -0.00790 -0.00956 3.13650 -3.14029 -0.00332 -0.00686 3.13011 -3.13930 0.00033 0.00650 -3.13705 -0.00018 -3.13977 3.13704 -0.00255 0.00011 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 0.00004 -0.00002 0.00000 0.00002 -0.00003 0.00017 -0.00002 -0.00005 0.00000 -0.00009 -0.00002 0.00003 -0.00008 -0.00001 0.00002 -0.00001 -0.00004 -0.00002 0.00000 -0.00008 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00024 -0.00006 -0.00010 -0.00014 -0.00015 -0.00002 0.00019 0.00001 0.00012 -0.00015 -0.00006 -0.00012 0.00026 -0.00001 0.00006 -0.00008 0.00004 0.00005 -0.00006 0.00009 -0.00003 -0.00003 -0.00002 0.00005 0.00000 -0.00001 -0.00007 0.00005 0.00000 0.00003 0.00002 -0.00003 0.00001 -0.00002 0.00010 -0.00008 0.00003 0.00001 -0.00004 0.00000 0.00000 -0.00009 0.00002 0.00003 0.00003 0.00003 -0.00007 0.00000 0.00001 -0.00001 0.00004 -0.00050 -0.00033 -0.00036 -0.00064 -0.00080 0.00086 0.00082 0.00084 0.00051 0.00049 -0.00034 -0.00032 -0.00033 0.00056 0.00056 0.00034 0.00052 0.00052 0.00030 0.00046 0.00046 0.00024 -0.00033 -0.00038 -0.00048 -0.00053 -0.00022 -0.00027 0.00060 0.00066 0.00065 0.00055 0.00060 0.00060 0.00074 0.00080 0.00079 -0.00016 0.00000 -0.00011 0.00005 0.00013 0.00023 0.00008 0.00019 0.00006 -0.00009 -0.00012 -0.00026 -0.00017 -0.00014 -0.00028 -0.00026 0.00009 0.00013 0.00007 0.00010 0.00006 0.00002 0.00020 0.00017 0.00016 0.00003 0.00000 0.00004 -0.00001 0.00000 -0.00014 -0.00003 0.00002 -0.00001 -0.00012 0.00002 0.00003 0.00001 -0.00007 -0.00003 0.00001 0.00004 0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00003 -0.00002 0.00007 0.00005 -0.00002 0.00001 0.00011 -0.00008 0.00001 -0.00002 -0.00004 0.00003 -0.00013 -0.00001 -0.00008 0.00004 0.00017 0.00009 -0.00009 0.00000 0.00001 -0.00005 0.00004 -0.00004 0.00008 -0.00004 -0.00005 0.00005 0.00013 -0.00005 -0.00005 -0.00002 -0.00010 0.00007 0.00003 -0.00003 0.00002 0.00000 0.00000 0.00004 -0.00004 -0.00007 -0.00003 0.00013 0.00000 -0.00003 0.00000 -0.00008 0.00009 -0.00003 0.00000 0.00001 0.00001 0.00073 0.00054 0.00067 -0.00133 -0.00137 0.00077 0.00084 0.00078 0.00068 0.00055 -0.00034 -0.00035 -0.00041 -0.00039 -0.00017 -0.00037 -0.00051 -0.00029 -0.00048 -0.00048 -0.00026 -0.00045 -0.00007 -0.00016 0.00010 0.00001 0.00004 -0.00005 -0.00004 -0.00011 -0.00003 -0.00017 -0.00024 -0.00015 -0.00005 -0.00011 -0.00003 -0.00015 -0.00011 -0.00006 -0.00002 0.00007 -0.00005 -0.00002 -0.00013 0.00007 0.00005 0.00003 0.00001 -0.00009 0.00005 0.00003 0.00017 0.00008 0.00009 -0.00004 -0.00004 0.00001 0.00000 0.00002 0.00002 0.00051 0.00006 -0.00001 0.00003 0.00001 -0.00003 0.00003 -0.00005 -0.00003 -0.00001 -0.00021 0.00000 0.00006 -0.00007 -0.00008 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00005 0.00003 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00017 -0.00001 -0.00011 -0.00012 -0.00004 -0.00010 0.00020 -0.00002 0.00008 -0.00012 -0.00019 -0.00013 0.00018 0.00004 0.00022 0.00000 -0.00005 0.00004 -0.00005 0.00004 0.00001 -0.00006 0.00006 0.00001 -0.00005 0.00004 0.00006 0.00000 -0.00006 0.00001 -0.00008 0.00004 0.00004 -0.00005 0.00013 -0.00008 0.00002 0.00005 -0.00008 -0.00007 -0.00003 0.00004 0.00003 0.00001 0.00003 -0.00005 0.00002 -0.00002 0.00001 0.00000 0.00005 0.00023 0.00021 0.00031 -0.00197 -0.00218 0.00163 0.00166 0.00162 0.00119 0.00104 -0.00068 -0.00068 -0.00073 0.00017 0.00038 -0.00003 0.00001 0.00023 -0.00018 -0.00002 0.00020 -0.00021 -0.00041 -0.00054 -0.00038 -0.00052 -0.00018 -0.00032 0.00056 0.00055 0.00062 0.00038 0.00037 0.00044 0.00069 0.00068 0.00076 -0.00031 -0.00011 -0.00017 0.00003 0.00020 0.00019 0.00007 0.00006 0.00012 -0.00004 -0.00009 -0.00025 -0.00026 -0.00009 -0.00025 -0.00008 0.00018 0.00021 0.00003 0.00006 0.00006 0.00003 0.00022 0.00018 2.77846 1.88919 2.68629 2.76876 2.65828 2.76488 2.95539 2.88084 2.09301 2.09047 2.91098 2.09347 2.68614 2.67688 2.67242 2.67737 2.06887 2.08766 2.08529 2.09314 2.67033 2.66089 2.06678 2.06693 2.09029 2.09161 2.07894 2.09368 2.07865 2.09377 1.88319 2.06358 2.04975 2.03424 1.86406 1.88080 1.92062 1.88576 1.87202 1.95165 1.93236 1.82195 1.98268 1.86486 1.90128 2.13382 2.09392 2.05535 2.02177 2.14502 2.11640 2.11854 2.05831 2.10631 1.93895 1.90590 1.94323 1.89129 1.88951 1.89371 2.17614 2.01589 2.09115 2.09538 2.11232 2.07548 2.08948 2.07767 2.11603 1.93406 1.94231 1.83620 1.91838 1.91692 1.91441 1.94463 1.83587 1.94506 1.91317 1.91100 1.91268 -0.55992 1.67006 -2.56973 -3.03686 0.10720 1.01171 -1.12856 3.08252 -0.00705 3.13883 -1.05787 -3.12952 1.08238 1.40225 -0.80051 -2.89756 -0.75228 -2.95504 1.23109 -2.75891 1.32151 -0.77554 -1.27221 1.88389 0.85286 -2.27423 2.89157 -0.23552 -1.15832 0.92672 3.01742 1.05458 3.13963 -1.05286 3.13090 -1.06724 1.02346 0.02914 -3.11487 -3.12665 0.01252 3.12175 -0.01191 -0.00599 -3.13964 3.12935 -0.00794 -0.00965 3.13625 -3.14055 -0.00342 -0.00711 3.13002 -3.13913 0.00054 0.00653 -3.13698 -0.00011 -3.13974 3.13726 -0.00236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000014 0.002866 0.000705 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.423704e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 8 8 9 9 9 10 11 11 12 13 13 13 14 14 14 5 24 7 13 10 14 5 6 15 16 9 17 7 8 11 10 18 19 20 21 12 12 22 23 25 26 27 28 29 30 1.47 0.9997 1.4215 1.4651 1.4067 1.4631 1.5639 1.5245 1.1076 1.1062 1.5405 1.1078 1.4214 1.4166 1.4142 1.4168 1.0948 1.1047 1.1035 1.1076 1.4131 1.4081 1.0937 1.0938 1.1061 1.1069 1.1001 1.1079 1.1 1.108 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 7 10 5 5 5 6 6 15 1 1 1 4 4 9 4 4 7 2 2 6 6 6 10 5 5 5 19 19 20 3 3 8 7 7 12 10 10 11 2 2 2 25 25 26 3 3 3 28 28 29 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 24 13 14 6 15 16 15 16 16 4 9 17 9 17 17 7 8 8 6 11 11 10 18 18 19 20 21 20 21 21 8 12 12 12 22 22 11 23 23 25 26 27 26 27 27 28 29 30 29 30 30 107.9086 118.2355 117.4487 116.5607 106.805 107.7674 110.0316 108.0471 107.2543 111.8278 110.7271 104.3977 113.5889 106.8463 108.9224 122.2587 119.9757 117.7604 115.8415 122.8978 121.2604 121.3868 117.9295 120.6821 111.0963 109.1978 111.3353 108.3632 108.2641 108.501 124.6884 115.4995 119.8117 120.0593 121.0196 118.9206 119.7173 119.0389 121.2437 110.8171 111.2883 105.2041 109.9138 109.8311 109.6857 111.4221 105.1865 111.4451 109.6161 109.4921 109.5859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 24 24 24 13 13 7 7 7 14 14 10 10 10 6 6 6 15 15 15 16 16 16 5 5 15 15 16 16 1 1 1 4 4 4 17 17 17 4 4 8 8 4 4 7 7 2 2 6 6 6 6 18 18 3 3 8 8 7 7 22 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 5 5 5 7 7 13 13 13 10 10 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 4 9 17 6 11 25 26 27 8 12 28 29 30 1 9 17 1 9 17 1 9 17 7 8 7 8 7 8 19 20 21 19 20 21 19 20 21 2 11 2 11 10 18 10 18 12 22 12 22 3 12 3 12 11 23 11 23 10 23 10 -32.0938 95.6749 -147.2528 -173.8862 6.2666 57.8738 -64.7572 176.5223 -0.4725 179.7823 -60.5722 -179.2691 62.0579 80.3337 -45.8879 -166.0164 -43.1031 -169.3246 70.5468 -158.0729 75.7055 -44.423 -72.8689 107.9699 48.8872 -130.2741 165.6851 -13.4762 -66.3991 53.0655 172.8495 60.4016 179.8662 -60.3499 179.3477 -61.1877 58.5963 1.687 -178.4631 -179.1341 0.7159 178.8516 -0.6931 -0.3468 -179.8915 179.2915 -0.4526 -0.5477 179.7082 -179.9253 -0.1903 -0.3931 179.3419 -179.8688 0.0191 0.3727 -179.7395 -0.0102 -179.8955 179.7393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:9,14,13,12,11,4,8,5,6,10,7,1,3,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3/rA:30OOOCCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s6;s6;s5;s3s8;s7;s10s11;s2;s3;s4;s4;s5;s8;s9;s9;s9;s11;s12;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.827093 0.000000 6.734846 5.523986 0.000000 2.441126 2.735731 4.992462 0.000000 1.431680 3.252642 5.837922 1.546013 0.000000 3.249193 2.344330 3.721882 1.498445 2.558263 0.000000 3.453733 1.390366 4.135469 2.536894 3.333013 1.417051 0.000000 4.441561 3.633322 2.474136 2.519741 3.483016 1.398473 2.416448 0.000000 2.418975 3.958520 5.348400 2.575511 1.525366 2.913219 3.675521 3.381411 0.000000 5.473033 4.146065 1.381309 3.801340 4.693504 2.419724 2.760087 1.402438 4.386446 0.000000 4.724399 2.471414 3.611632 3.832592 4.599709 2.463451 1.399195 2.821136 4.633077 2.411043 0.000000 5.608704 3.718035 2.319252 4.332973 5.168510 2.834650 2.411352 2.455000 4.939215 1.405633 1.393843 0.000000 3.868842 1.445894 6.375990 4.177311 4.578144 3.679151 2.427472 4.840035 5.185901 5.052580 2.863412 4.255920 0.000000 7.156184 6.395814 1.446497 5.238417 6.037131 4.269698 5.055736 2.872702 5.501648 2.421750 4.828050 3.658621 7.431066 0.000000 2.492930 2.448246 5.751319 1.116520 2.164223 2.142834 2.711423 3.339410 3.477514 4.496393 4.071330 4.807444 3.774918 6.101428 0.000000 3.325835 3.773310 5.027556 1.107212 2.178395 2.152317 3.418071 2.648932 3.056653 4.032085 4.589462 4.839608 5.204571 4.982995 1.770177 0.000000 1.984997 4.195030 6.663784 2.193218 1.116652 3.485993 4.369468 4.294951 2.188158 5.598952 5.668718 6.194970 5.497560 6.675447 2.619131 2.385507 0.000000 4.796865 4.494622 2.769687 2.722195 3.595745 2.151513 3.404293 1.085857 3.439191 2.171438 3.906979 3.439125 5.792969 2.582604 3.653305 2.425315 4.178386 0.000000 2.735527 3.536364 4.776566 2.859274 2.186165 2.638509 3.090782 3.061393 1.096982 3.779624 3.824389 4.127902 4.628582 5.173319 3.723836 3.532183 3.111656 3.405407 0.000000 2.646662 4.669991 6.304977 3.519544 2.166816 3.964770 4.576748 4.460591 1.097239 5.393585 5.503545 5.868568 5.766015 6.433198 4.294129 3.991868 2.503848 4.489275 1.761831 0.000000 3.377737 4.699806 4.957934 2.856209 2.182325 3.131653 4.167557 3.170000 1.093624 4.211012 5.018957 5.041389 6.001308 4.846654 3.906537 2.961351 2.574597 2.910335 1.765799 1.775655 0.000000 5.252655 2.763232 4.466303 4.707806 5.376085 3.450814 2.171778 3.908234 5.440135 3.396760 1.087101 2.147469 2.567642 5.774792 4.788447 5.543950 6.455958 4.994074 4.572890 6.209834 5.940145 0.000000 6.622008 4.630070 2.498398 5.420505 6.223654 3.922102 3.408713 3.431424 5.894086 2.162071 2.169155 1.087810 4.936796 3.944019 5.876638 5.902019 7.259472 4.325897 5.017148 6.773361 5.964333 2.493799 0.000000 0.988278 2.008081 6.376175 2.576752 2.009404 2.948027 2.767757 4.217778 2.742379 5.059592 3.955475 4.972793 2.942174 6.986371 2.555319 3.628725 2.838733 4.784369 2.658416 3.100821 3.736749 4.369024 5.940317 0.000000 4.790186 2.095671 6.346423 4.668755 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3.260384 5.590855 4.301437 8.312089 1.098103 7.181645 6.074188 7.750114 3.679406 6.115215 7.379595 5.817186 6.448823 4.329595 8.010489 8.291255 8.342004 9.249061 1.805392 0.000000 7.161665 6.389947 2.095864 5.006475 5.991027 4.200214 5.113827 2.863168 5.704999 2.734028 5.055702 4.019730 7.491447 1.093621 5.778429 4.579506 6.529449 2.395339 5.523034 6.698323 5.035659 6.040444 4.428147 7.052298 7.463472 7.736969 8.324165 1.813301 1.805368 0.000000 0.9728464 0.4884870 0.3561689 -9.95316 -9.94623 -9.93583 -9.91043 -9.90647 -9.90114 -9.89926 -9.88822 -9.86768 -0.98491 -0.97572 -0.90901 -0.78517 -0.71947 -0.69172 -0.67081 -0.66031 -0.62598 -0.60408 -0.55924 -0.53797 -0.51315 -0.48328 -0.46554 -0.45217 -0.43390 -0.41938 -0.41542 -0.41379 -0.39962 -0.39480 -0.38001 -0.36523 -0.36268 -0.34921 -0.34573 -0.33981 -0.31792 -0.31207 -0.30382 -0.29353 -0.28976 -0.27517 -0.25482 -0.23953 -0.22496 -0.19082 -0.17190 -0.03776 -0.01301 0.03985 0.05368 0.08011 0.08946 0.09611 0.09962 0.11129 0.11884 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7.605518 1.107932 5.918790 4.569444 6.258556 2.371477 4.734859 5.992493 4.406219 6.110712 4.523922 6.781577 7.772552 7.666905 8.485033 0.000000 8.377085 7.501183 2.047896 6.346234 7.269162 5.376565 6.099803 3.963585 6.766716 3.330758 5.717165 4.432465 8.462978 1.099970 7.138648 5.950464 7.871724 3.673287 6.329004 7.720507 6.175260 6.592647 4.498391 8.132356 8.419844 8.510601 9.433029 1.804360 0.000000 7.277738 6.498050 2.133957 4.994398 6.111732 4.234005 5.178671 2.884910 5.926525 2.783680 5.128839 4.097489 7.598130 1.107987 5.679530 4.468854 6.608215 2.378369 5.683429 6.967163 5.345125 6.124893 4.528662 7.070269 7.542704 7.860879 8.475797 1.809523 1.804070 0.000000 0.9467240 0.4682248 0.3405317 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6341 LenP2D= 21297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.84D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -653.305013328638 -653.388107451844 -0.083094123206 -653.550125243492 -0.162017791648 -653.557128425142 -0.007003181650 -653.561006894143 -0.003878469002 -653.561530737888 -0.000523843745 -653.561571586580 -0.000040848691 -653.561575284581 -0.000003698001 -653.561623536284 -0.000048251703 -653.561623599698 -0.000000063415 -653.561623789406 -0.000000189708 -653.561623921938 -0.000000132532 -653.561623926886 -0.000000004949 -653.561623927226 -0.000000000339 -653.561623927269 -0.000000000044 -653.561623927252 0.000000000017 -653.561623927 16 6.510573050718e+02 -3.387430544297e+03 1.152246083938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.57402961e-01 -4.49750862e-01 -5.88537589e-02 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029150752 -0.006505587 0.010201309 0.009974435 0.002249867 0.000767670 -0.011123363 -0.002231243 0.002986381 0.004542667 0.001587550 -0.018063068 0.001643984 0.008832193 -0.005039600 -0.002189021 -0.004691639 -0.002331824 -0.003704286 0.012975995 -0.005724407 -0.004004016 -0.000393361 0.000752772 -0.001669154 0.006281557 0.003740660 -0.004294375 -0.009298892 0.005968648 0.003412254 -0.007496321 0.002760428 0.002009996 -0.000408379 -0.000248331 0.011112119 0.006101102 -0.006029867 -0.009410337 -0.008864539 0.006149703 -0.001661512 0.005246027 0.004585998 -0.003378318 0.000359865 0.002732193 -0.008338447 -0.003009121 0.001428017 -0.001278520 0.004890937 -0.002689943 -0.001712410 -0.005576102 0.000739095 0.003872661 0.003362251 0.000614954 -0.007157050 0.005045772 -0.001807050 0.001696513 -0.004169244 0.001655707 -0.003428486 -0.001000755 0.001102649 -0.003390809 -0.003934160 -0.003365122 -0.002045273 -0.008178963 -0.001486778 0.000047086 -0.004965298 0.008103854 0.002964693 -0.007556188 0.002857695 0.001643375 0.009537756 0.001164565 -0.003225432 0.007245037 -0.003035316 -0.000059728 0.004563881 -0.008490991 0.029150752 0.006267002 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -653.573201191140 -653.573218177501 -0.000016986361 -653.573218235544 -0.000000058043 -653.573218338133 -0.000000102589 -653.573218361309 -0.000000023176 -653.573218364535 -0.000000003226 -653.573218364741 -0.000000000205 -653.573218364757 -0.000000000017 -653.573218365 8 6.503623080249e+02 -3.357900767868e+03 1.137859463277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806487 -18.791703 -18.716257 -9.964768 -9.963052 -9.960473 -9.951880 -9.935654 -9.920652 -9.914168 -9.908930 -9.907520 -9.897532 -9.868560 -0.975963 -0.966906 -0.889628 -0.783108 -0.716381 -0.689605 -0.669372 -0.657189 -0.624958 -0.607922 -0.557756 -0.538017 -0.509021 -0.482406 -0.466090 -0.451521 -0.428254 -0.415277 -0.412913 -0.408249 -0.399299 -0.393506 -0.382883 -0.366955 -0.358596 -0.350625 -0.343871 -0.339180 -0.321187 -0.309233 -0.302619 -0.297085 -0.294019 -0.278024 -0.255490 -0.240787 -0.223647 -0.186074 -0.179884 -0.043050 -0.021681 0.028455 0.043430 0.081604 0.086163 0.088991 0.094349 0.107645 0.120109 0.124595 0.132902 0.140462 0.146898 0.157398 0.160421 0.163126 0.166771 0.169441 0.173460 0.181951 0.187791 0.194368 0.196263 0.208744 0.210982 0.218688 0.228806 0.234768 0.244899 0.268055 0.271509 0.277668 0.283201 0.284932 0.296703 0.306783 0.311429 0.325835 0.343866 0.348898 0.363429 0.368719 0.372887 0.378750 0.379542 0.388850 0.398881 0.399625 0.421027 0.424704 0.440046 0.451498 0.463481 0.471849 0.495118 0.504393 0.532998 0.534942 0.559900 0.584335 0.608636 0.640706 0.651286 0.658649 0.673330 0.716878 0.744009 0.782486 0.787912 0.802416 0.823619 0.847300 0.867211 0.898004 0.913323 0.936469 0.942536 0.965483 0.968294 1.000713 1.017485 1.032074 1.040364 1.050008 1.054275 1.065408 1.074326 1.103382 1.109848 1.129100 1.133682 1.143496 1.177395 1.184137 1.210378 1.235810 1.274779 1.315748 1.353172 1.458131 1.468630 1.695803 1.758877 1.819648 22.297062 22.501234 22.511702 22.521986 22.557599 22.586440 22.638465 22.667319 22.675091 22.717146 22.793231 41.534870 41.557395 41.572066 29.116912 29.116565 29.118254 15.955705 15.956689 15.958428 15.958361 15.961766 15.954786 15.954420 15.953674 15.954402 15.956253 15.956377 2.531063 2.537562 2.490480 1.578503 1.570611 1.718620 1.590617 1.615667 1.565811 1.603668 1.442495 1.591592 1.599743 1.414032 1.696999 1.395571 1.245541 1.252957 1.156786 1.234736 1.235071 1.288301 1.349898 1.418008 1.395802 1.293920 1.210439 1.212321 1.409625 1.463583 1.580529 1.892322 1.343417 1.993524 1.965947 1.843603 1.462709 2.241066 1.875423 1.413870 1.753771 1.949830 1.889867 1.243670 1.222750 1.420759 1.591151 1.596521 1.633671 1.192328 1.157510 1.515007 1.342781 1.394296 1.221163 1.644489 1.341918 1.309832 1.546212 1.602342 1.123309 1.445395 1.385230 1.534830 1.203226 1.358215 1.310216 1.319679 1.470293 1.302346 1.494089 1.586342 1.455488 1.900863 2.042144 1.510631 1.508281 1.588570 1.828717 1.770208 2.149775 1.530156 1.830527 1.337620 2.236177 1.905177 2.056029 1.835747 2.133724 2.224438 2.023328 2.025812 1.805962 2.185727 1.666683 1.888086 1.786361 2.128152 1.764617 2.385894 2.887760 2.382234 1.965255 2.578568 2.398366 2.415918 2.428430 2.599416 2.616021 2.639531 2.802079 2.978802 2.873528 2.921876 2.861168 2.769608 2.800705 2.940296 2.905380 2.771631 2.868608 2.619529 2.575271 2.537573 2.905046 2.733311 2.706530 2.874343 2.816671 2.718598 2.623306 2.824820 2.895878 2.896349 2.772438 2.829601 2.947481 2.895877 2.754486 3.012632 3.092848 5.006693 5.339515 5.448156 57.408421 57.393682 57.391018 57.411143 57.406792 57.406443 57.393331 57.395936 57.385319 57.395455 57.385918 105.844656 105.846378 105.840218 6.503623080249D+02 PT2037.200S Thu Mar 1 09:32:18 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.438087 -0.304278 -0.263683 -0.593255 -0.058601 0.411354 0.172749 -0.553516 -0.718616 0.325644 -0.339802 -0.390010 -0.543174 -0.539668 0.246005 0.199376 0.211001 0.259159 0.226717 0.239779 0.204188 0.244782 0.255559 0.360361 0.229636 0.222243 0.247706 0.220842 0.243985 0.221604 0.00000 -9.96047 -9.95188 -9.93565 -9.92065 -9.91417 -9.90893 -9.90752 -9.89753 -9.86856 -0.97596 -0.96691 -0.88963 -0.78311 -0.71638 -0.68960 -0.66937 -0.65719 -0.62496 -0.60792 -0.55776 -0.53802 -0.50902 -0.48241 -0.46609 -0.45152 -0.42825 -0.41528 -0.41291 -0.40825 -0.39930 -0.39351 -0.38288 -0.36695 -0.35860 -0.35062 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13231 0.85952 0.94104 0.90573 1.09967 1.03027 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-7.0421 9.7343 -2.6922 -17.9771 2.2620 -5.9017 -73.5282 -41.1078 3.3858 2.6112 -22.4726 -8.7333 -0.2411 -6.1333 5.5626 -0.4729 -2621.8140 -1300.9457 -299.7462 -307.0908 13.0522 -74.0760 22.7844 -17.3667 48.0014 -620.3295 -487.4874 -273.3451 -9.0594 -11.5901 -13.0684 0 -653.5732184 8.503E-9 2.593E-5 -5.2356125,7.2372216,-2.0016091,-13.3655464,1.6817298,-4.3878 C01 [X(C11H16O3)] -0.8688707 -0.5444299 -0.2622345 @ 0.000106527 -0.000026077 0.000025142 -0.000025176 -0.000019502 -0.000057110 0.000010215 0.000021376 0.000029074 -0.000001675 -0.000007168 0.000016446 -0.000142170 0.000082869 -0.000011578 0.000020757 0.000004415 0.000003756 -0.000024128 -0.000014165 0.000045029 -0.000011755 0.000017207 0.000000371 0.000033968 -0.000013533 -0.000041616 0.000007703 -0.000016102 -0.000013663 0.000048553 0.000003900 -0.000019438 -0.000024559 0.000003724 -0.000006364 0.000010127 -0.000006302 0.000029154 0.000004855 -0.000008095 -0.000014614 -0.000003542 0.000010125 -0.000004130 -0.000001840 0.000010193 0.000003818 0.000014425 -0.000008452 -0.000007254 -0.000011652 0.000001093 0.000004152 0.000000179 -0.000004114 0.000003574 -0.000004631 -0.000003647 0.000001594 -0.000004540 -0.000005252 0.000014188 -0.000004530 -0.000002908 -0.000003121 0.000009303 -0.000000928 0.000000383 -0.000012849 -0.000019202 0.000001996 0.000007398 0.000008381 -0.000009899 -0.000000776 0.000000287 -0.000016411 0.000005059 -0.000004853 -0.000003456 -0.000001629 -0.000005644 0.000009647 -0.000004928 0.000002037 0.000006766 0.000001311 0.000000339 0.000013564 180.11589999999995 AuxInfo=1/0/N:9,14,13,12,11,4,8,5,6,10,7,1,3,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3/rA:30OOOCCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s6;s6;s5;s3s8;s7;s10s11;s2;s3;s4;s4;s5;s8;s9;s9;s9;s11;s12;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000268576 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:9,14,13,12,11,4,8,5,6,10,7,1,3,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3/rA:30OOOCCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s6;s6;s5;s3s8;s7;s10s11;s2;s3;s4;s4;s5;s8;s9;s9;s9;s11;s12;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17552.inp" -scrdir="/scratch/" chk=000268576-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000268576 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000164 0.000048 0.068220 0.022803 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.560309e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 916.1057659017 172 400 172 53 53 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:9,14,13,12,11,4,8,5,6,10,7,1,3,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3/rA:30OOOCCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s6;s6;s5;s3s8;s7;s10s11;s2;s3;s4;s4;s5;s8;s9;s9;s9;s11;s12;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.757067 0.000000 6.902617 5.642137 0.000000 2.513247 2.854993 5.048158 0.000000 1.470029 3.264121 6.024045 1.563908 0.000000 3.300445 2.408865 3.785589 1.524501 2.627177 0.000000 3.442031 1.421530 4.221028 2.580251 3.362461 1.421411 0.000000 4.555296 3.702680 2.500929 2.547310 3.621571 1.416579 2.429573 0.000000 2.477338 4.034012 5.666953 2.597551 1.540533 3.060055 3.805212 3.620426 0.000000 5.609203 4.237218 1.406696 3.860649 4.858700 2.470751 2.816955 1.416810 4.680230 0.000000 4.745712 2.490908 3.686901 3.879981 4.667613 2.471185 1.414228 2.815499 4.827215 2.439719 0.000000 5.687327 3.765668 2.384778 4.381314 5.287374 2.857162 2.444912 2.448450 5.199441 1.413104 1.408067 0.000000 3.844262 1.465150 6.487895 4.313490 4.629610 3.750030 2.477518 4.905059 5.313985 5.132823 2.887840 4.295094 0.000000 7.304878 6.497127 1.463127 5.246320 6.191881 4.307066 5.117683 2.890553 5.767232 2.452954 4.891541 3.722639 7.532905 0.000000 2.604219 2.702514 5.770736 1.107588 2.161977 2.169705 2.823469 3.325692 3.508910 4.534228 4.174175 4.871829 4.044283 6.047303 0.000000 3.410612 3.918430 4.973551 1.106236 2.173805 2.143079 3.449124 2.594672 2.951044 4.004411 4.603840 4.825564 5.368295 4.867489 1.782516 0.000000 2.048931 4.192610 6.817050 2.162698 1.107819 3.518115 4.371091 4.400878 2.169650 5.731239 5.707399 6.282298 5.533066 6.800650 2.522384 2.361816 0.000000 4.924154 4.564926 2.784355 2.714182 3.734929 2.158257 3.415624 1.094794 3.659563 2.188359 3.910208 3.445298 5.863364 2.579495 3.572564 2.306539 4.291289 0.000000 2.803904 3.635399 5.045880 2.869031 2.195191 2.755999 3.234560 3.236766 1.104749 4.034397 4.035989 4.383238 4.797070 5.366436 3.798881 3.394026 3.098198 3.534009 0.000000 2.669933 4.690393 6.668752 3.538983 2.170015 4.098379 4.681268 4.709598 1.103500 5.708197 5.687425 6.140189 5.841436 6.759244 4.314767 3.908650 2.500233 4.740389 1.790616 0.000000 3.440932 4.832289 5.381620 2.873525 2.200399 3.335094 4.360499 3.503331 1.107646 4.606763 5.292395 5.397780 6.181915 5.213249 3.895317 2.807587 2.517674 3.227544 1.792858 1.794522 0.000000 5.252402 2.761868 4.544828 4.766695 5.432565 3.464999 2.188693 3.909142 5.620987 3.424699 1.093696 2.160625 2.563876 5.846885 4.924876 5.581014 6.487049 5.003877 4.781281 6.375266 6.200221 0.000000 6.705469 4.670103 2.568803 5.474765 6.352849 3.950791 3.444509 3.433775 6.174160 2.166499 2.185557 1.093780 4.960134 4.028293 5.946511 5.891980 7.359746 4.342818 5.291010 7.074266 6.348717 2.504395 0.000000 0.999686 1.792422 6.492361 2.497427 2.015971 2.884945 2.668460 4.236177 2.940514 5.133122 3.933938 5.010304 2.850977 7.072599 2.474543 3.558954 2.826235 4.806066 2.920596 3.322558 3.907895 4.345439 5.995568 0.000000 4.748631 2.126534 6.426582 4.774561 5.378577 4.064993 2.768595 5.075427 6.120154 5.137648 2.864176 4.191812 1.106145 7.541343 4.409771 5.741650 6.258184 6.065687 5.588121 6.755687 6.890436 2.390379 4.737638 3.758935 0.000000 4.238331 2.132916 6.506143 4.896392 5.033839 4.164602 2.824826 5.177996 5.423844 5.216586 2.882563 4.234175 1.106850 7.639369 4.832636 5.953166 6.019092 6.183847 4.737391 5.865050 6.322984 2.334066 4.758267 3.287028 1.811825 0.000000 3.760210 2.049973 7.494627 4.690876 4.808039 4.454261 3.352030 5.731009 5.650563 6.115118 3.960006 5.363335 1.100128 8.466680 4.253419 5.767059 5.576359 6.610164 5.287936 6.037044 6.594583 3.658183 6.057241 2.857804 1.805409 1.804376 0.000000 6.888374 6.473342 2.133630 4.987677 5.698593 4.217578 5.159616 2.870275 5.071661 2.772763 5.114612 4.088061 7.605519 1.107931 5.918790 4.569444 6.258557 2.371478 4.734859 5.992493 4.406219 6.110712 4.523922 6.781577 7.772553 7.666905 8.485033 0.000000 8.377084 7.501183 2.047895 6.346233 7.269162 5.376565 6.099802 3.963584 6.766716 3.330758 5.717165 4.432464 8.462978 1.099970 7.138647 5.950464 7.871724 3.673287 6.329003 7.720506 6.175260 6.592646 4.498391 8.132355 8.419844 8.510600 9.433029 1.804360 0.000000 7.277738 6.498050 2.133958 4.994398 6.111732 4.234006 5.178671 2.884910 5.926525 2.783681 5.128839 4.097489 7.598131 1.107987 5.679530 4.468854 6.608216 2.378369 5.683429 6.967163 5.345124 6.124894 4.528662 7.070269 7.542705 7.860879 8.475797 1.809523 1.804070 0.000000 C11H16O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:9,14,13,12,11,4,8,5,6,10,7,1,3,2/CRV:4.3,5.3,7.3,9.3,10.3,11.3/rA:30OOOCCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s6;s6;s5;s3s8;s7;s10s11;s2;s3;s4;s4;s5;s8;s9;s9;s9;s11;s12;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9467239 0.4682248 0.3405317 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= 6786 NPrTT= 34272 LenC2= 6341 LenP2D= 21297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.84D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -653.332128646397 -653.405984587199 -0.073855940802 -653.559076644920 -0.153092057721 -653.567695622721 -0.008618977801 -653.572285474292 -0.004589851571 -653.573208018617 -0.000922544324 -653.573255517186 -0.000047498569 -653.573259534304 -0.000004017118 -653.573199333021 0.000060201284 -653.573199444759 -0.000000111739 -653.573199552642 -0.000000107883 -653.573199614852 -0.000000062209 -653.573199619252 -0.000000004400 -653.573199619580 -0.000000000328 -653.573199619590 -0.000000000010 -653.573199619581 0.000000000009 -653.573199620 16 6.503623020824e+02 -3.357900899597e+03 1.137859631994e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282470. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.78D-15 1.08D-09 XBig12= 2.90D+02 1.10D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.78D-15 1.08D-09 XBig12= 1.14D+02 2.31D+00. 90 vectors produced by pass 2 Test12= 6.78D-15 1.08D-09 XBig12= 4.88D-01 7.91D-02. 90 vectors produced by pass 3 Test12= 6.78D-15 1.08D-09 XBig12= 2.05D-04 9.83D-04. 48 vectors produced by pass 4 Test12= 6.78D-15 1.08D-09 XBig12= 1.81D-08 1.31D-05. 4 vectors produced by pass 5 Test12= 6.78D-15 1.08D-09 XBig12= 1.69D-12 1.66D-07. 1 vectors produced by pass 6 Test12= 6.78D-15 1.08D-09 XBig12= 8.14D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 413 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.717 -8.767 139.590 5.488 10.784 85.457 296.605 -12.630 246.694 19.769 36.222 138.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1505.200S Thu Mar 1 09:38:46 2018 -18.80649 -18.79170 -18.71625 -9.96476 -9.96305 -9.96047 -9.95188 -9.93566 -9.92065 -9.91416 -9.90893 -9.90752 -9.89754 -9.86856 -0.97596 -0.96690 -0.88962 -0.78311 -0.71638 -0.68960 -0.66937 -0.65719 -0.62496 -0.60792 -0.55775 -0.53801 -0.50902 -0.48241 -0.46609 -0.45152 -0.42825 -0.41528 -0.41291 -0.40825 -0.39930 -0.39351 -0.38288 -0.36695 -0.35860 -0.35062 -0.34387 -0.33918 -0.32119 -0.30923 -0.30262 -0.29708 -0.29402 -0.27802 -0.25549 -0.24078 -0.22364 -0.18607 -0.17988 -0.04304 -0.02168 0.02847 0.04343 0.08161 0.08616 0.08899 0.09435 0.10764 0.12012 0.12460 0.13291 0.14047 0.14690 0.15740 0.16045 0.16313 0.16678 0.16945 0.17346 0.18195 0.18779 0.19437 0.19626 0.20877 0.21099 0.21870 0.22881 0.23476 0.24494 0.26806 0.27152 0.27769 0.28321 0.28494 0.29671 0.30679 0.31142 0.32586 0.34387 0.34890 0.36343 0.36873 0.37292 0.37874 0.37953 0.38886 0.39886 0.39961 0.42103 0.42470 0.44002 0.45149 0.46349 0.47184 0.49512 0.50437 0.53299 0.53492 0.55990 0.58432 0.60864 0.64066 0.65131 0.65864 0.67333 0.71687 0.74399 0.78247 0.78790 0.80240 0.82362 0.84730 0.86723 0.89800 0.91332 0.93647 0.94255 0.96547 0.96830 1.00071 1.01749 1.03207 1.04038 1.05002 1.05425 1.06541 1.07432 1.10338 1.10985 1.12910 1.13368 1.14347 1.17741 1.18418 1.21037 1.23581 1.27479 1.31574 1.35317 1.45814 1.46863 1.69581 1.75887 1.81964 22.29707 22.50124 22.51170 22.52198 22.55760 22.58645 22.63846 22.66732 22.67508 22.71715 22.79324 41.53487 41.55740 41.57207 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.466738 -0.344694 -0.268836 -0.611021 -0.036078 0.407738 0.204771 -0.545386 -0.688762 0.326713 -0.331913 -0.380182 -0.529180 -0.536795 0.245997 0.199784 0.202916 0.247047 0.223901 0.235795 0.191301 0.240525 0.251011 0.374081 0.229843 0.224775 0.248216 0.220402 0.245280 0.219490 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O C C C C C C C C C C C -0.092658 -0.344694 -0.268836 -0.165239 0.166837 0.407738 0.204771 -0.298339 -0.037765 0.326713 -0.091388 -0.129171 0.173654 0.148378 0.00000 8.93426777e-01 4.83084657e-01 -2.96988091e-01 1.67717489e+02 -8.76683056e+00 1.39590028e+02 5.48787995e+00 1.07842895e+01 8.54570458e+01 -9.1776 0.0005 0.0005 0.0009 9.9196 10.2483 24.9844 64.1372 78.7166 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3801 64.1339 78.7098 92.9872 132.1216 164.3351 184.9873 198.0259 219.8968 239.7709 250.5564 265.8874 281.3144 349.6414 371.4409 395.6452 427.4217 446.2564 451.6992 482.5157 530.6954 554.7772 577.5619 652.9463 680.5149 709.6439 754.4894 787.3709 806.2528 863.7672 884.4174 906.3538 927.3264 929.4556 988.0793 1004.5956 1019.3636 1069.7739 1109.2356 1112.9776 1116.7067 1134.7963 1149.9328 1158.6212 1180.7113 1193.0070 1212.6726 1254.3453 1262.1103 1293.9668 1330.3022 1348.3849 1378.7676 1384.1474 1412.6756 1426.0600 1441.6044 1442.7997 1451.9801 1462.0398 1467.3086 1468.7630 1472.2249 1472.5820 1477.0890 1496.3337 1597.9698 1616.0640 2955.2296 2968.4225 2975.2723 2982.8876 3000.4914 3041.0455 3046.2075 3060.4807 3071.3185 3094.5369 3122.6329 3125.6317 3148.1562 3155.2685 3176.3610 3377.1665 4.1962 2.9997 3.4966 3.3762 3.7875 3.5573 3.1548 2.0296 1.5978 1.3797 1.4161 1.5480 3.6058 2.2885 4.8242 3.7263 4.0671 3.5926 3.0328 3.7040 1.1130 2.9162 3.7261 4.2928 4.4234 4.5836 3.2575 3.4757 1.4907 1.6225 2.0748 3.0234 1.4033 2.3363 7.7495 4.8286 1.7646 1.8236 1.9649 1.2600 1.2722 2.0415 1.5841 1.4027 1.5035 2.4106 1.3111 2.8526 1.4056 1.4819 1.3320 1.3445 1.2683 6.3275 2.6018 1.1653 1.2241 1.2083 1.1825 1.0899 1.0505 1.0529 1.1245 1.0539 1.0704 2.0522 8.1010 6.4665 1.0332 1.0322 1.0370 1.0658 1.0797 1.1038 1.1014 1.1044 1.0972 1.1002 1.0989 1.1006 1.0904 1.0874 1.0967 1.0673 0.0015 0.0073 0.0128 0.0172 0.0390 0.0566 0.0636 0.0469 0.0455 0.0467 0.0524 0.0645 0.1681 0.1648 0.3922 0.3437 0.4378 0.4215 0.3646 0.5081 0.1847 0.5288 0.7323 1.0783 1.2069 1.3600 1.0925 1.2695 0.5709 0.7132 0.9562 1.4633 0.7110 1.1891 4.4577 2.8711 1.0803 1.2296 1.4244 0.9196 0.9347 1.5490 1.2342 1.1095 1.2349 2.0214 1.1360 2.6444 1.3192 1.4619 1.3889 1.4402 1.4205 7.1424 3.0592 1.3962 1.4989 1.4819 1.4689 1.3726 1.3326 1.3383 1.4360 1.3465 1.3760 2.7072 12.1878 9.9503 5.3166 5.3586 5.4085 5.5875 5.7271 6.0142 6.0219 6.0949 6.0982 6.2073 6.3134 6.3350 6.3670 6.3782 6.5190 7.1717 3.2141 7.8589 0.1040 0.4114 2.0148 5.1700 3.4001 0.2768 1.8479 0.7451 2.4421 0.1973 0.3980 1.4805 2.0169 9.2258 3.6129 8.7129 11.4890 2.0024 85.0242 16.1793 0.6557 0.8050 37.8687 10.1837 2.3258 6.8132 53.1079 23.1138 1.4178 8.5457 0.5495 7.6147 24.3002 92.1072 20.2859 32.0830 45.4351 0.2244 0.4261 16.4732 3.2428 3.5159 29.0899 302.5620 1.2862 2.5922 5.5720 12.0002 8.5347 3.4271 27.3972 13.2350 29.0178 66.2856 32.2942 2.5402 12.7937 25.1280 16.4421 13.6586 96.9978 37.1728 32.0491 99.2653 3.8615 20.4843 64.4270 65.3122 22.6065 8.5112 78.7656 51.2376 14.5795 40.6992 47.2437 43.2530 27.3414 16.9125 11.2853 6.5507 7.4891 256.6710 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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