Gaussian 09 GINC-KIMIK2030 CBGUSER 000006162 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 142.09109999999998 0 1 AuxInfo=1/0/N:11,10,7,5,6,4,9,8,3,2,1/CRV:7.3,8.3,10.1,11.1/rA:24O1O1NCCCCC3C3CCHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s1s3s4;s2s3s6;s6;s7;s4;s5;s5;s6;s7;s7;s10;s10;s10;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20168.inp" -scrdir="/scratch/" chk=000006162.chk nprocshared=4 mem=7GB #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 000006162 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 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 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 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 11 11 11 8 9 8 9 21 5 7 8 12 6 13 14 9 10 15 11 16 17 18 19 20 22 23 24 1.231 1.2308 1.393 1.3929 1.0164 1.5272 1.5263 1.5212 1.0978 1.5273 1.0967 1.0967 1.5213 1.5264 1.0977 1.5167 1.0968 1.0963 1.0949 1.0957 1.0955 1.0929 1.0939 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 5 5 5 7 7 8 4 4 4 6 6 13 5 5 5 9 9 10 4 4 4 11 11 16 1 1 3 2 2 3 6 6 6 18 18 19 7 7 7 22 22 23 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 21 21 7 8 12 8 12 12 6 13 14 13 14 14 9 10 15 10 15 15 11 16 17 16 17 17 3 4 4 3 6 6 18 19 20 19 20 20 22 23 24 23 24 24 128.7641 115.5812 115.5889 110.7874 110.3958 109.4717 111.0033 108.36 106.7059 109.4523 111.3346 109.9915 108.4607 109.9832 107.5853 110.4487 110.7727 109.4374 110.9787 106.777 108.31 111.4142 109.8812 110.2422 108.9347 109.5524 106.693 122.1951 122.5639 115.184 122.1785 122.55 115.213 110.9305 111.2501 110.996 108.2558 107.7449 107.5118 113.5141 111.9778 109.1736 108.5101 106.9524 106.3503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D62 D63 D64 D65 9 9 21 21 8 8 21 21 7 7 7 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 7 7 12 12 4 4 4 13 13 13 14 14 14 5 5 10 10 15 15 5 5 5 9 9 9 15 15 15 4 4 4 16 16 16 17 17 17 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 1 4 1 4 2 6 2 6 6 13 14 6 13 14 6 13 14 11 16 17 11 16 17 11 16 17 1 3 1 3 1 3 9 10 15 9 10 15 9 10 15 2 3 2 3 2 3 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 -177.9646 4.718 -1.0751 -178.3925 178.1743 -4.5421 1.285 178.5686 -177.5508 62.5501 -56.6095 59.0709 -60.8283 -179.9878 -58.1067 -178.0058 62.8346 -61.6862 177.4856 60.1688 61.3414 -59.4868 -176.8036 178.2038 57.3756 -59.9411 150.8616 -31.832 27.6086 -155.0849 -90.2635 87.043 -58.905 177.7212 58.3698 62.7412 -60.6325 -179.984 -179.8514 56.7749 -62.5766 -151.2267 31.5009 -27.9725 154.7551 89.8684 -87.404 -56.9356 63.6348 -176.6915 179.9966 -59.433 60.2408 63.0919 -176.3378 -56.664 -53.7044 69.5908 -172.9104 67.6765 -169.0283 -51.5295 -175.9581 -52.663 64.8359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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= 4278 NPrTT= 21591 LenC2= 4119 LenP2D= 14681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.10D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00407 0.00506 0.00660 0.00686 0.01056 0.01192 0.01783 0.02616 0.03177 0.03375 0.03580 0.03835 0.04593 0.04901 0.05035 0.05236 0.05441 0.05605 0.05640 0.05732 0.06338 0.06708 0.08243 0.08868 0.09278 0.12471 0.14396 0.15505 0.15925 0.15952 0.15999 0.16001 0.16003 0.16083 0.16350 0.19151 0.19618 0.22654 0.23234 0.24670 0.25022 0.28592 0.28622 0.29381 0.29780 0.29851 0.30767 0.33211 0.33603 0.33936 0.34036 0.34057 0.34134 0.34154 0.34192 0.34234 0.34298 0.34408 0.34585 0.35904 0.43956 0.45040 0.46288 0.82340 0.90720 RFO step: Lambda=-1.48763460D-07. 1 2 3 0.00107352 0.00000120 0.00000000 0.00000195 0.00000178 0.00000178 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 D60 D61 D62 D63 D64 D65 2.38035 2.37944 2.67435 2.67400 1.94326 2.92436 2.93164 2.89865 2.10534 2.92382 2.09134 2.08995 2.89873 2.91462 2.10347 2.91861 2.08867 2.09370 2.08718 2.08824 2.08274 2.08739 2.08851 2.08777 2.24575 2.01863 2.01867 1.99886 1.93486 1.87421 1.94162 1.87023 1.83391 1.95395 1.92406 1.90533 1.90543 1.90677 1.86615 1.93393 1.97377 1.88602 1.93270 1.84103 1.89038 2.00384 1.88461 1.88414 1.90029 1.91530 1.87109 2.08594 2.17348 2.02363 2.08782 2.17240 2.02287 1.92459 1.93390 1.93304 1.89042 1.90141 1.87923 1.93687 1.95874 1.92284 1.89378 1.87515 1.87341 3.12464 0.00005 0.00126 -3.12333 -3.13134 -0.00419 -0.00796 3.11919 -3.10923 1.04924 -0.99575 0.95949 -1.16523 3.07297 -1.03480 3.12366 1.07867 -1.02638 3.13352 1.11594 1.18461 -0.93869 -2.95626 -3.10304 1.05685 -0.96072 2.68583 -0.47373 0.44018 -2.71937 -1.57788 1.54574 -0.96343 3.13791 1.04554 1.17195 -1.00989 -3.10226 -3.07608 1.02527 -1.06710 -2.67534 0.48148 -0.47048 2.68634 1.57095 -1.55542 -1.10315 0.98968 3.07401 2.99753 -1.19282 0.89151 0.98672 3.07955 -1.11930 -1.03258 1.08960 -3.10715 1.08216 -3.07885 -0.99241 3.12514 -1.03587 1.05057 -0.00001 0.00000 0.00007 0.00003 0.00002 0.00001 -0.00007 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00005 0.00001 -0.00001 -0.00002 -0.00002 0.00007 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00004 0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00007 -0.00008 -0.00011 -0.00009 -0.00004 0.00001 0.00020 0.00001 -0.00004 0.00000 -0.00009 -0.00002 -0.00001 0.00007 -0.00005 0.00014 0.00000 -0.00013 -0.00006 -0.00002 -0.00001 -0.00005 -0.00007 -0.00003 -0.00001 0.00001 0.00001 0.00012 0.00000 -0.00009 0.00000 -0.00004 0.00000 -0.00006 0.00008 0.00009 -0.00016 0.00009 -0.00003 0.00002 -0.00007 0.00008 0.00009 -0.00001 -0.00012 0.00021 -0.00014 0.00014 -0.00011 -0.00001 -0.00010 0.00006 -0.00005 0.00003 0.00006 -0.00009 0.00003 0.00009 -0.00001 0.00007 -0.00007 -0.00008 -0.00001 0.00010 0.00015 0.00009 -0.00005 -0.00012 -0.00020 -0.00004 -0.00024 0.00010 -0.00010 -0.00003 0.00030 -0.00016 0.00017 0.00010 0.00029 0.00023 0.00001 0.00021 0.00015 0.00006 0.00026 0.00020 -0.00066 -0.00054 -0.00043 -0.00057 -0.00045 -0.00034 -0.00059 -0.00047 -0.00036 -0.00017 0.00004 -0.00032 -0.00011 -0.00028 -0.00007 0.00004 -0.00004 0.00009 -0.00002 -0.00010 0.00004 -0.00010 -0.00018 -0.00005 0.00020 -0.00015 0.00019 -0.00016 0.00009 -0.00026 -0.00060 -0.00062 -0.00060 -0.00064 -0.00067 -0.00065 -0.00062 -0.00065 -0.00063 -0.00013 -0.00001 -0.00010 -0.00026 -0.00014 -0.00023 -0.00045 -0.00033 -0.00042 -0.00002 0.00000 0.00016 0.00010 0.00009 -0.00004 -0.00031 0.00003 -0.00004 0.00000 0.00014 -0.00001 0.00027 0.00001 -0.00002 -0.00022 -0.00004 0.00025 0.00009 0.00004 0.00003 0.00004 0.00012 0.00008 0.00010 -0.00007 -0.00004 -0.00022 -0.00035 0.00044 0.00000 0.00004 0.00017 0.00010 -0.00022 0.00003 0.00005 -0.00009 0.00013 0.00014 -0.00002 0.00010 -0.00006 -0.00023 0.00007 -0.00006 0.00019 -0.00033 0.00010 0.00006 0.00004 0.00011 0.00008 -0.00021 -0.00002 0.00002 0.00005 -0.00003 0.00001 -0.00021 0.00000 0.00003 0.00021 0.00006 -0.00018 -0.00020 0.00005 0.00022 0.00008 -0.00219 -0.00134 -0.00076 0.00009 -0.00052 0.00328 -0.00194 0.00185 0.00067 0.00070 0.00065 0.00116 0.00118 0.00114 0.00090 0.00092 0.00087 -0.00042 -0.00065 -0.00063 -0.00108 -0.00132 -0.00130 -0.00086 -0.00110 -0.00108 0.00005 -0.00085 0.00062 -0.00027 0.00049 -0.00041 0.00066 0.00066 0.00051 0.00049 0.00048 0.00034 0.00062 0.00061 0.00047 0.00126 -0.00274 0.00128 -0.00272 0.00120 -0.00280 -0.00156 -0.00157 -0.00144 -0.00167 -0.00168 -0.00155 -0.00140 -0.00141 -0.00128 -0.00084 -0.00087 -0.00103 -0.00056 -0.00059 -0.00074 -0.00041 -0.00044 -0.00060 -0.00010 -0.00009 0.00005 0.00001 0.00004 -0.00003 -0.00012 0.00004 -0.00008 0.00000 0.00005 -0.00003 0.00027 0.00008 -0.00007 -0.00008 -0.00004 0.00012 0.00003 0.00001 0.00002 -0.00002 0.00004 0.00005 0.00008 -0.00007 -0.00004 -0.00010 -0.00036 0.00035 -0.00001 0.00000 0.00017 0.00003 -0.00014 0.00013 -0.00011 0.00000 0.00009 0.00016 -0.00009 0.00018 0.00003 -0.00024 -0.00004 0.00014 0.00005 -0.00019 -0.00001 0.00005 -0.00005 0.00016 0.00002 -0.00019 0.00004 -0.00007 0.00007 0.00007 0.00000 -0.00015 -0.00007 -0.00005 0.00019 0.00016 -0.00003 -0.00011 0.00000 0.00010 -0.00012 -0.00222 -0.00158 -0.00066 -0.00002 -0.00055 0.00358 -0.00211 0.00202 0.00077 0.00099 0.00089 0.00117 0.00139 0.00128 0.00096 0.00118 0.00107 -0.00107 -0.00119 -0.00106 -0.00165 -0.00177 -0.00164 -0.00145 -0.00157 -0.00144 -0.00013 -0.00081 0.00030 -0.00038 0.00021 -0.00048 0.00070 0.00061 0.00061 0.00047 0.00038 0.00037 0.00052 0.00043 0.00042 0.00145 -0.00290 0.00147 -0.00288 0.00130 -0.00305 -0.00215 -0.00219 -0.00204 -0.00232 -0.00236 -0.00221 -0.00202 -0.00206 -0.00191 -0.00097 -0.00088 -0.00113 -0.00082 -0.00072 -0.00097 -0.00086 -0.00077 -0.00102 2.38025 2.37935 2.67440 2.67401 1.94330 2.92433 2.93153 2.89869 2.10525 2.92382 2.09139 2.08992 2.89899 2.91470 2.10340 2.91853 2.08863 2.09382 2.08721 2.08825 2.08276 2.08737 2.08856 2.08782 2.24583 2.01856 2.01864 1.99876 1.93451 1.87456 1.94162 1.87023 1.83408 1.95398 1.92392 1.90546 1.90531 1.90677 1.86625 1.93409 1.97367 1.88620 1.93273 1.84079 1.89034 2.00399 1.88467 1.88395 1.90028 1.91534 1.87104 2.08610 2.17350 2.02344 2.08786 2.17233 2.02294 1.92466 1.93390 1.93289 1.89036 1.90136 1.87942 1.93703 1.95872 1.92273 1.89378 1.87525 1.87328 3.12241 -0.00153 0.00059 -3.12335 -3.13188 -0.00061 -0.01006 3.12121 -3.10845 1.05023 -0.99487 0.96067 -1.16384 3.07425 -1.03385 3.12484 1.07974 -1.02745 3.13232 1.11488 1.18295 -0.94046 -2.95790 -3.10449 1.05529 -0.96216 2.68571 -0.47453 0.44048 -2.71976 -1.57768 1.54527 -0.96273 3.13852 1.04615 1.17242 -1.00951 -3.10188 -3.07556 1.02570 -1.06668 -2.67389 0.47859 -0.46901 2.68346 1.57224 -1.55847 -1.10531 0.98749 3.07197 2.99521 -1.19518 0.88930 0.98470 3.07749 -1.12121 -1.03355 1.08872 -3.10828 1.08134 -3.07957 -0.99339 3.12428 -1.03664 1.04955 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000017 0.004081 0.001074 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.719540e-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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 11 11 11 8 9 8 9 21 5 7 8 12 6 13 14 9 10 15 11 16 17 18 19 20 22 23 24 1.2596 1.2591 1.4152 1.415 1.0283 1.5475 1.5514 1.5339 1.1141 1.5472 1.1067 1.106 1.5339 1.5423 1.1131 1.5445 1.1053 1.1079 1.1045 1.105 1.1021 1.1046 1.1052 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 9 5 5 5 7 7 8 4 4 4 6 6 13 5 5 5 9 9 10 4 4 4 11 11 16 1 1 3 2 2 3 6 6 6 18 18 19 7 7 7 22 22 23 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D61 D62 D63 D64 9 9 21 21 8 8 21 21 7 7 7 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 7 7 12 12 4 4 4 13 13 13 14 14 14 5 5 10 10 15 15 5 5 5 9 9 9 15 15 15 4 4 4 16 16 16 17 17 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 1 4 1 4 2 6 2 6 6 13 14 6 13 14 6 13 14 11 16 17 11 16 17 11 16 17 1 3 1 3 1 3 9 10 15 9 10 15 9 10 15 2 3 2 3 2 3 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 179.0284 0.0029 0.072 -178.9536 -179.4123 -0.2399 -0.4559 178.7166 -178.1456 60.1168 -57.0524 54.975 -66.7625 176.0682 -59.2898 178.9726 61.8033 -58.807 179.5373 63.9388 67.8729 -53.7828 -169.3813 -177.791 60.5533 -55.0452 153.8867 -27.1426 25.2206 -155.8087 -90.4061 88.5646 -55.2007 179.7891 59.9052 67.1478 -57.8623 -177.7463 -176.2464 58.7434 -61.1405 -153.2857 27.5869 -26.9568 153.9159 90.0086 -89.1188 -63.206 56.7045 176.128 171.7458 -68.3438 51.0797 56.5348 176.4453 -64.1312 -59.1624 62.4294 -178.0265 62.0031 -176.4051 -56.8611 179.0571 -59.3511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.09109999999998 AuxInfo=1/0/N:11,10,7,5,6,4,9,8,3,2,1/CRV:7.3,8.3,10.1,11.1/rA:24O1O1NCCCCC3C3CCHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s1s3s4;s2s3s6;s6;s7;s4;s5;s5;s6;s7;s7;s10;s10;s10;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.594819 0.000000 2.298491 2.298087 0.000000 2.417629 4.159283 2.461282 0.000000 3.618807 3.620806 2.752116 1.527162 0.000000 4.160002 2.417522 2.461708 2.493677 1.527313 0.000000 2.818505 5.571730 3.736130 1.526318 2.513239 3.854852 0.000000 1.230960 3.613437 1.393030 1.521171 2.503074 2.929183 2.511566 0.000000 3.613619 1.230842 1.392896 2.928624 2.504139 1.521338 4.351427 2.512062 0.000000 5.569879 2.819394 3.734984 3.854797 2.513195 1.526381 5.024682 4.350248 2.511386 0.000000 3.136116 5.833807 4.066560 2.514057 2.999185 4.407764 1.516708 2.996549 4.711735 5.357284 0.000000 2.904888 4.439823 2.908698 1.097802 2.157568 2.708970 2.142520 2.116414 3.263049 4.117888 3.450383 0.000000 3.765264 3.731618 2.936593 2.180286 1.096705 2.143886 2.797523 2.773074 2.746833 2.738531 2.682692 3.079270 0.000000 4.496568 4.498176 3.817796 2.163370 1.096701 2.163397 2.729799 3.456846 3.457615 2.730860 3.330290 2.510664 1.769825 0.000000 4.446743 2.903136 2.912931 2.710607 2.157213 1.097735 4.117790 3.268257 2.117449 2.141879 4.984071 2.461373 3.053614 2.508430 0.000000 2.625719 6.172686 4.119204 2.161338 3.464821 4.648517 1.096850 2.751176 4.962933 5.944057 2.140825 2.455865 3.806209 3.728743 4.769855 0.000000 3.880110 6.181970 4.579905 2.165491 2.761555 4.153696 1.096283 3.463827 4.965760 5.150145 2.148296 2.477664 3.158231 2.521899 4.304488 1.759464 0.000000 6.175208 3.889082 4.579473 4.149300 2.745762 2.173166 5.134964 4.961112 3.468610 1.094886 5.546154 4.316152 3.071734 2.505838 2.507109 6.099851 5.024680 0.000000 5.713272 2.949689 3.903521 4.213718 2.804283 2.177775 5.237337 4.557701 2.770764 1.095692 5.254123 4.716414 2.578521 3.125681 3.065706 6.211128 5.438941 1.775086 0.000000 6.191103 2.649935 4.140315 4.660363 3.472143 2.174425 5.952772 4.980682 2.773214 1.095467 6.354664 4.780560 3.755127 3.729596 2.466815 6.802881 6.113704 1.769163 1.767182 0.000000 2.490964 2.490626 1.016404 3.377113 3.744860 3.377539 4.524027 2.048496 2.048460 4.522587 4.715972 3.793942 3.802824 4.822225 3.798438 4.768300 5.450267 5.449798 4.592789 4.791035 0.000000 2.567815 5.490387 3.619436 2.763651 3.327713 4.515854 2.194906 2.647059 4.457977 5.522637 1.092925 3.767555 2.875953 3.942476 5.176000 2.573104 3.085096 5.909983 5.325134 6.441864 4.075872 0.000000 3.925946 5.719943 4.318996 2.865299 2.758345 4.191482 2.176900 3.513836 4.668704 4.856271 1.093908 3.846446 2.180603 2.941644 4.901473 3.062592 2.466352 4.959484 4.622286 5.909227 5.036678 1.774890 0.000000 3.840863 6.923094 5.092504 3.454673 4.020444 5.469059 2.143314 3.939014 5.800367 6.387659 1.096083 4.263825 3.716424 4.193363 5.993098 2.407561 2.502634 6.493714 6.268964 7.406442 5.682042 1.759109 1.753026 0.000000 1.7968052 0.8461142 0.6395212 -9.92520 -9.92260 -9.91144 -9.89709 -9.88983 -9.87931 -0.99950 -0.98371 -0.87632 -0.77504 -0.72760 -0.66490 -0.62696 -0.60254 -0.58872 -0.54470 -0.51035 -0.46544 -0.45250 -0.43113 -0.41481 -0.39955 -0.39016 -0.38383 -0.37348 -0.36536 -0.34958 -0.34348 -0.33337 -0.32762 -0.31257 -0.30870 -0.29754 -0.28139 -0.25894 -0.23496 -0.21909 -0.07463 -0.01726 0.06660 0.07594 0.08591 0.09668 0.10704 0.11475 0.12416 0.13723 0.14291 0.15191 0.15865 0.16221 0.16891 0.18338 0.19064 0.19476 0.20029 0.20751 0.21294 0.21809 0.23105 0.23984 0.26784 0.27149 0.28309 0.29516 0.30228 0.30551 0.31068 0.32561 0.34152 0.35657 0.36877 0.37538 0.41041 0.41310 0.42707 0.44676 0.45103 0.45665 0.46896 0.47656 0.50674 0.52370 0.53746 0.54460 0.56317 0.62437 0.65345 0.67174 0.69255 0.72817 0.77153 0.78971 0.79646 0.81056 0.87140 0.87973 0.89401 0.89601 0.94191 0.94567 0.96329 0.99365 1.04411 1.05206 1.07264 1.09609 1.10337 1.12331 1.15823 1.17188 1.19449 1.24812 1.25850 1.32465 1.35670 1.36433 1.46699 1.67541 1.69966 22.37602 22.45403 22.53649 22.58460 22.61951 22.64689 22.67289 22.68354 31.46152 41.53819 41.54967 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 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 -18.76194 -18.76180 -14.05474 -10.02350 -10.02349 -9.92520 -9.92260 -9.91144 -9.89709 -9.88983 -9.87931 -0.99950 -0.98371 -0.87632 -0.77504 -0.72760 -0.66490 -0.62696 -0.60254 -0.58872 -0.54470 -0.51035 -0.46544 -0.45250 -0.43113 -0.41481 -0.39955 -0.39016 -0.38383 -0.37348 -0.36536 -0.34958 -0.34348 -0.33337 -0.32762 -0.31257 -0.30870 -0.29754 -0.28139 -0.25894 -0.23496 -0.21909 -0.07463 -0.01726 0.06660 0.07594 0.08591 0.09668 0.10704 0.11475 0.12416 0.13723 0.14291 0.15191 0.15865 0.16221 0.16891 0.18338 0.19064 0.19476 0.20029 0.20751 0.21294 0.21809 0.23105 0.23984 0.26784 0.27149 0.28309 0.29516 0.30228 0.30551 0.31068 0.32561 0.34152 0.35657 0.36877 0.37538 0.41041 0.41310 0.42707 0.44676 0.45103 0.45665 0.46896 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125 126 127 128 129 130 131 132 133 134 135 136 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13248 0.85919 0.97358 0.84641 1.16133 1.20377 1.03110 0.30377 0.32655 0.36376 1.13248 0.85919 0.97475 0.84334 1.10049 1.27804 1.01598 0.24909 0.39783 0.34894 1.15919 0.83098 0.83766 0.70079 0.99243 1.01544 1.12665 0.01588 0.21143 0.44021 1.17424 0.81404 0.72651 0.56305 0.90237 0.84912 0.91182 0.01366 0.04332 0.14672 1.17423 0.81418 0.72094 0.63623 0.86008 0.90592 0.92270 0.04208 0.19939 0.20868 1.17424 0.81406 0.72581 0.55003 0.89274 0.85297 0.91616 0.01606 0.05713 0.15460 1.17424 0.81424 0.72439 0.62927 0.87415 0.92574 0.88363 0.12242 0.16725 0.08713 1.17453 0.81402 0.79496 0.25302 0.83813 0.91907 0.73509 0.05477 0.14500 0.16020 1.17453 0.81403 0.79604 0.24206 0.84408 0.91051 0.73774 0.04108 0.15910 0.15593 1.17420 0.81431 0.72502 0.69964 0.90816 0.89943 0.92093 0.18651 0.18101 0.21661 1.17419 0.81436 0.72471 0.67950 0.92600 0.93442 0.87350 0.23266 0.24801 0.12972 0.51648 0.22210 0.51679 0.24380 0.51704 0.25405 0.51599 0.23041 0.51561 0.24885 0.51815 0.27716 0.51447 0.27313 0.51293 0.26484 0.51151 0.23871 0.48911 0.16797 0.51478 0.23284 0.51832 0.26339 0.51489 0.26169 0.5879 3.1010 1.0120 3.3145 -79.6531 -67.2412 -64.1585 1.4689 -1.9265 0.8569 -9.3022 3.1098 6.1925 1.4689 -1.9265 0.8569 20.1350 -19.8787 7.0104 -12.8791 21.7419 9.4408 -2.9481 -7.3841 0.5124 2.5585 -1608.2950 -662.9443 -199.5845 -19.1993 -11.6225 30.3613 17.0379 15.7415 3.7624 -407.1031 -286.5545 -146.5717 -3.7737 2.4878 -2.6321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:11,10,7,5,6,4,9,8,3,2,1/CRV:7.3,8.3,10.1,11.1/rA:24O1O1NCCCCC3C3CCHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s1s3s4;s2s3s6;s6;s7;s4;s5;s5;s6;s7;s7;s10;s10;s10;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.620054 0.000000 2.312127 2.312810 0.000000 2.475886 4.240350 2.501031 0.000000 3.700944 3.697319 2.783449 1.547504 0.000000 4.239598 2.474810 2.500319 2.564931 1.547219 0.000000 2.889546 5.692216 3.799949 1.551358 2.606647 3.971439 0.000000 1.259627 3.657038 1.415206 1.533901 2.537336 2.982107 2.546420 0.000000 3.656480 1.259143 1.415019 2.983156 2.536317 1.533941 4.446784 2.551020 0.000000 5.668324 2.878850 3.778744 3.949933 2.577667 1.542350 5.183367 4.422952 2.531228 0.000000 3.353216 6.086851 4.268515 2.608254 3.158973 4.601225 1.544463 3.176672 4.935680 5.579227 0.000000 2.947845 4.507699 2.945429 1.114097 2.160140 2.770742 2.160461 2.117311 3.301410 4.205229 3.531620 0.000000 3.881443 3.859167 3.010494 2.191926 1.106692 2.177926 2.870049 2.844586 2.830948 2.802792 2.835600 3.088443 0.000000 4.583658 4.581391 3.851471 2.177560 1.105956 2.178374 2.829405 3.488467 3.488495 2.810612 3.463491 2.491057 1.777764 0.000000 4.517857 2.949437 2.954250 2.786001 2.168130 1.113110 4.226890 3.312946 2.122173 2.167164 5.162913 2.526111 3.084125 2.497444 0.000000 2.610176 6.216377 4.111541 2.164937 3.531754 4.728539 1.105276 2.714360 4.994674 6.068996 2.170644 2.464088 3.860353 3.822294 4.849424 0.000000 3.933111 6.310560 4.635444 2.166529 2.866474 4.269163 1.107937 3.480389 5.056726 5.336431 2.183736 2.427663 3.260322 2.644449 4.387453 1.781466 0.000000 6.318648 3.933823 4.641594 4.282531 2.859984 2.186120 5.359935 5.065041 3.487825 1.104487 5.831108 4.414057 3.198376 2.645745 2.481333 6.297249 5.282527 0.000000 5.814898 3.117148 3.980896 4.260781 2.817491 2.193324 5.333006 4.632387 2.858582 1.105049 5.415394 4.763408 2.589377 3.135994 3.095477 6.280789 5.563544 1.791096 0.000000 6.226369 2.598656 4.116326 4.750649 3.530557 2.190510 6.102407 5.006591 2.719033 1.102139 6.555287 4.888764 3.794828 3.833190 2.537495 6.910668 6.305124 1.795807 1.781931 0.000000 2.486822 2.488392 1.028329 3.424499 3.793168 3.423953 4.590687 2.078606 2.078465 4.570452 4.937119 3.835012 3.902997 4.872399 3.842664 4.751433 5.509539 5.513503 4.696279 4.750471 0.000000 2.805139 5.793089 3.874110 2.875806 3.511288 4.751492 2.197006 2.870249 4.737500 5.778910 1.104597 3.878332 3.062746 4.094894 5.400956 2.534417 3.107565 6.220698 5.536488 6.663017 4.352662 0.000000 4.099418 5.949918 4.478360 2.920043 2.889357 4.348056 2.213198 3.648491 4.858658 5.053012 1.105193 3.896727 2.304940 3.062251 5.043174 3.107938 2.550825 5.234517 4.751606 6.084266 5.219423 1.793469 0.000000 4.103771 7.187929 5.313496 3.551794 4.173896 5.656718 2.186940 4.138659 6.031765 6.605865 1.104802 4.338354 3.871319 4.314822 6.159544 2.489121 2.525070 6.772719 6.429156 7.608366 5.933856 1.781052 1.780393 0.000000 1.7298794 0.8031990 0.6059885 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= 134 134 134 135 135 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 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= 4278 NPrTT= 21591 LenC2= 4109 LenP2D= 14557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.28D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -516.871788585907 -516.743728569720 0.128060016188 -517.111267433921 -0.367538864201 -517.201812892718 -0.090545458797 -517.212850587038 -0.011037694320 -517.217213432295 -0.004362845257 -517.217342613572 -0.000129181277 -517.217352980277 -0.000010366705 -517.217355005425 -0.000002025148 -517.217463207331 -0.000108201906 -517.217463303725 -0.000000096394 -517.217463286034 0.000000017690 -517.217463385347 -0.000000099313 -517.217463388815 -0.000000003468 -517.217463388887 -0.000000000072 -517.217463388899 -0.000000000012 -517.217463388897 0.000000000001 -517.217463389 17 5.154030605321e+02 -2.507043152641e+03 8.242751697601e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.31279916e-01 1.22002699e+00 3.98160280e-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 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025358068 -0.032198667 -0.005932357 -0.032774751 -0.021084989 -0.013119893 -0.000851078 -0.012314401 -0.007436769 0.004575982 0.008347271 -0.005642891 -0.005548084 -0.003275174 0.007928613 -0.002140412 0.009645537 -0.008033640 0.005584298 -0.008279243 0.002828085 -0.010699087 0.028100284 0.014855166 0.015581644 0.024484657 0.016867604 -0.009127952 -0.001037952 0.001191027 0.011730303 0.007883127 -0.009588206 -0.003609099 -0.000048621 0.008357833 0.002242632 0.000796930 -0.005261941 0.000795017 0.004988386 0.001793188 0.000517032 -0.000952244 0.008665787 0.002737171 -0.004071746 0.002899813 -0.001418031 0.006146118 0.003949664 0.002356146 0.005722741 0.002507439 0.000317845 0.000055808 -0.005815542 -0.004899231 -0.001739580 -0.000126837 -0.001468912 -0.010368637 -0.003032539 -0.001355926 -0.006408665 -0.000653972 -0.004098231 0.004573808 -0.004110732 0.006194655 0.001035252 -0.003088902 0.032774751 0.010151482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -517.226964776866 -517.227039614341 -0.000074837475 -517.227038620677 0.000000993663 -517.227039998053 -0.000001377375 -517.227179058925 -0.000139060873 -517.227179137924 -0.000000078999 -517.227179170633 -0.000000032708 -517.227179231243 -0.000000060610 -517.227179246680 -0.000000015437 -517.227179246769 -0.000000000089 -517.227179246787 -0.000000000018 -517.227179246808 -0.000000000021 -517.227179247 12 5.147014103776e+02 -2.481137140629e+03 8.117883090281e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 -18.762471 -18.762348 -14.055470 -10.026411 -10.026325 -9.935508 -9.933273 -9.919919 -9.905546 -9.896600 -9.887377 -0.983274 -0.966728 -0.861851 -0.767176 -0.723167 -0.663338 -0.623215 -0.600021 -0.583999 -0.541363 -0.505485 -0.459442 -0.451334 -0.424414 -0.409613 -0.394644 -0.387480 -0.382049 -0.371494 -0.365198 -0.347826 -0.340917 -0.332252 -0.329531 -0.311317 -0.304890 -0.299802 -0.288664 -0.253868 -0.235571 -0.217990 -0.080415 -0.025349 0.063270 0.071930 0.081741 0.088940 0.102407 0.112471 0.121147 0.130979 0.136188 0.144537 0.151455 0.159571 0.164238 0.171376 0.181159 0.184524 0.189867 0.194247 0.204932 0.208884 0.216560 0.230118 0.258761 0.267142 0.272294 0.281022 0.294229 0.300902 0.304487 0.317731 0.332494 0.347795 0.356179 0.365602 0.400119 0.405808 0.413951 0.426705 0.434889 0.446265 0.454041 0.468113 0.502454 0.512108 0.517271 0.531375 0.554235 0.616015 0.644464 0.672627 0.704720 0.728356 0.762961 0.773603 0.792194 0.805902 0.854063 0.872287 0.880941 0.890634 0.934822 0.942201 0.957557 0.983112 1.031350 1.036942 1.061027 1.087507 1.098341 1.100043 1.140661 1.146813 1.160777 1.222816 1.233439 1.307256 1.341440 1.345942 1.472343 1.672154 1.695933 22.363772 22.443395 22.528220 22.577731 22.612251 22.638464 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3.029401 3.070860 2.832146 2.960315 2.996540 2.938391 2.589569 2.580241 2.648290 2.586219 2.717771 2.613665 2.730162 2.613556 2.706574 2.777224 3.660122 2.881111 3.023515 5.173460 5.175856 57.410009 57.404315 57.407297 57.409693 57.401736 57.392919 57.381411 57.370998 80.075407 105.843788 105.843323 5.147014103776D+02 PT765.900S 2017-04-14T13:25:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N C C C C C C C C H H H H H H H H H H H H H -0.201931 -0.200121 -0.330669 -0.144839 -0.484422 -0.153790 -0.402440 0.111205 0.124904 -0.725820 -0.737062 0.261416 0.239414 0.228913 0.253599 0.235543 0.204683 0.212403 0.222237 0.249774 0.342920 0.252376 0.218287 0.223422 0.00000 -9.93551 -9.93327 -9.91992 -9.90555 -9.89660 -9.88738 -0.98327 -0.96673 -0.86185 -0.76718 -0.72317 -0.66334 -0.62321 -0.60002 -0.58400 -0.54136 -0.50549 -0.45944 -0.45133 -0.42441 -0.40961 -0.39464 -0.38748 -0.38205 -0.37149 -0.36520 -0.34783 -0.34092 -0.33225 -0.32953 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13253 0.85915 0.97595 0.85820 1.17094 1.17850 1.02317 0.33098 0.32424 0.37140 1.13254 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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 O N C C C C C C C C H H H H H H H H H H H H H -0.225059 -0.223533 -0.357499 -0.122289 -0.465339 -0.135183 -0.386586 0.128955 0.142069 -0.713789 -0.714656 0.242136 0.230169 0.220851 0.241265 0.234181 0.195415 0.210619 0.219151 0.254249 0.346733 0.242674 0.214351 0.221117 0.00000 2.74597596e-01 1.38452713e+00 3.81762469e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6980 3.5191 0.9703 3.7166 -79.2311 -68.1416 -64.3406 1.0804 -1.7830 0.9672 -8.6600 2.4295 6.2305 1.0804 -1.7830 0.9672 26.3064 -16.5020 5.3809 -12.8771 24.5423 6.9021 -2.1755 -6.1919 -0.1311 2.3016 -1697.3705 -694.6783 -201.6828 -30.8151 0.4431 26.4487 25.7300 26.2025 11.8536 -428.9544 -301.6305 -150.7914 -0.1743 5.0442 -3.8452 0 -517.2271792 7.076E-9 4.222E-5 -6.4384645,1.8062543,4.6322102,0.8032634,-1.325585,0.7191069 C01 [X(C8H13N1O2)] 0.2745976 1.3845271 0.3817625 @ -0.000007764 0.000005993 0.000009922 0.000005294 0.000012068 -0.000057552 -0.000029014 0.000045045 -0.000103973 0.000047903 0.000054683 0.000031589 -0.000012921 -0.000006570 0.000005777 0.000035061 0.000103582 -0.000034434 -0.000035982 -0.000079784 -0.000061743 0.000089936 -0.000024260 0.000006183 -0.000084973 -0.000090602 0.000205736 -0.000013416 -0.000005245 -0.000034982 0.000007769 -0.000033532 0.000009759 0.000019116 -0.000021751 -0.000011816 0.000007717 -0.000012462 -0.000026619 -0.000002573 -0.000003984 0.000008635 -0.000000965 -0.000022511 -0.000010956 -0.000012435 0.000019042 0.000001125 -0.000008044 0.000053694 0.000041847 -0.000000021 0.000019996 0.000010450 0.000011802 0.000009107 0.000003210 0.000002808 -0.000008733 0.000019014 -0.000001139 -0.000022036 -0.000010946 -0.000012556 -0.000009381 -0.000012316 -0.000013658 0.000010584 -0.000002254 0.000008056 0.000007056 0.000014344 142.09109999999998 AuxInfo=1/0/N:11,10,7,5,6,4,9,8,3,2,1/CRV:7.3,8.3,10.1,11.1/rA:24O1O1NCCCCC3C3CCHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s1s3s4;s2s3s6;s6;s7;s4;s5;s5;s6;s7;s7;s10;s10;s10;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000006162 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:11,10,7,5,6,4,9,8,3,2,1/CRV:7.3,8.3,10.1,11.1/rA:24O1O1NCCCCC3C3CCHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s1s3s4;s2s3s6;s6;s7;s4;s5;s5;s6;s7;s7;s10;s10;s10;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14596.inp" -scrdir="/scratch/" chk=000006162-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 000006162 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 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 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| 0.000194 0.000049 0.017165 0.005825 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.528708e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 637.4202508233 136 316 136 42 42 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 0 142.09109999999998 AuxInfo=1/0/N:11,10,7,5,6,4,9,8,3,2,1/CRV:7.3,8.3,10.1,11.1/rA:24O1O1NCCCCC3C3CCHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s1s3s4;s2s3s6;s6;s7;s4;s5;s5;s6;s7;s7;s10;s10;s10;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.620054 0.000000 2.312127 2.312810 0.000000 2.475886 4.240350 2.501031 0.000000 3.700943 3.697319 2.783450 1.547504 0.000000 4.239598 2.474810 2.500319 2.564931 1.547219 0.000000 2.889545 5.692216 3.799949 1.551357 2.606646 3.971439 0.000000 1.259627 3.657038 1.415207 1.533901 2.537337 2.982107 2.546420 0.000000 3.656480 1.259143 1.415019 2.983156 2.536318 1.533941 4.446784 2.551021 0.000000 5.668324 2.878851 3.778745 3.949933 2.577667 1.542350 5.183366 4.422953 2.531229 0.000000 3.353216 6.086850 4.268515 2.608254 3.158973 4.601224 1.544464 3.176672 4.935680 5.579227 0.000000 2.947845 4.507699 2.945429 1.114097 2.160140 2.770742 2.160461 2.117311 3.301410 4.205229 3.531621 0.000000 3.881443 3.859167 3.010493 2.191926 1.106692 2.177926 2.870049 2.844586 2.830947 2.802791 2.835601 3.088444 0.000000 4.583658 4.581391 3.851471 2.177560 1.105956 2.178374 2.829405 3.488467 3.488496 2.810612 3.463490 2.491057 1.777764 0.000000 4.517857 2.949437 2.954251 2.786001 2.168130 1.113110 4.226890 3.312947 2.122174 2.167163 5.162913 2.526111 3.084125 2.497444 0.000000 2.610175 6.216376 4.111541 2.164937 3.531754 4.728539 1.105275 2.714359 4.994675 6.068996 2.170644 2.464089 3.860353 3.822294 4.849424 0.000000 3.933111 6.310560 4.635444 2.166529 2.866474 4.269163 1.107937 3.480389 5.056726 5.336431 2.183736 2.427664 3.260322 2.644449 4.387453 1.781466 0.000000 6.318648 3.933824 4.641594 4.282531 2.859983 2.186120 5.359935 5.065042 3.487826 1.104487 5.831108 4.414056 3.198376 2.645745 2.481333 6.297249 5.282527 0.000000 5.814897 3.117149 3.980896 4.260781 2.817491 2.193324 5.333006 4.632387 2.858582 1.105049 5.415394 4.763408 2.589376 3.135994 3.095477 6.280789 5.563543 1.791096 0.000000 6.226369 2.598656 4.116326 4.750650 3.530557 2.190511 6.102407 5.006591 2.719033 1.102139 6.555287 4.888764 3.794828 3.833190 2.537495 6.910668 6.305124 1.795808 1.781932 0.000000 2.486822 2.488392 1.028328 3.424498 3.793167 3.423953 4.590686 2.078606 2.078465 4.570452 4.937117 3.835011 3.902996 4.872399 3.842664 4.751433 5.509538 5.513503 4.696278 4.750471 0.000000 2.805139 5.793089 3.874110 2.875806 3.511288 4.751491 2.197006 2.870249 4.737500 5.778910 1.104597 3.878332 3.062746 4.094894 5.400957 2.534416 3.107564 6.220698 5.536488 6.663017 4.352661 0.000000 4.099419 5.949918 4.478361 2.920044 2.889358 4.348056 2.213199 3.648491 4.858659 5.053012 1.105193 3.896728 2.304940 3.062251 5.043175 3.107938 2.550825 5.234517 4.751606 6.084267 5.219423 1.793469 0.000000 4.103771 7.187929 5.313496 3.551794 4.173897 5.656718 2.186940 4.138659 6.031765 6.605865 1.104803 4.338355 3.871320 4.314822 6.159544 2.489121 2.525070 6.772718 6.429156 7.608367 5.933856 1.781052 1.780394 0.000000 C8H13NO2 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 0 142.09109999999998 AuxInfo=1/0/N:11,10,7,5,6,4,9,8,3,2,1/CRV:7.3,8.3,10.1,11.1/rA:24O1O1NCCCCC3C3CCHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s1s3s4;s2s3s6;s6;s7;s4;s5;s5;s6;s7;s7;s10;s10;s10;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7298792 0.8031991 0.6059885 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= 4278 NPrTT= 21591 LenC2= 4109 LenP2D= 14557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.28D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -516.889574444615 -516.696398243686 0.193176200929 -517.108192416073 -0.411794172386 -517.219039088354 -0.110846672282 -517.224494897399 -0.005455809044 -517.226959153429 -0.002464256030 -517.227039326472 -0.000080173043 -517.227049485266 -0.000010158793 -517.227052238923 -0.000002753658 -517.227181260780 -0.000129021856 -517.227181348229 -0.000000087450 -517.227181339815 0.000000008414 -517.227181448475 -0.000000108660 -517.227181454391 -0.000000005916 -517.227181454499 -0.000000000108 -517.227181454528 -0.000000000029 -517.227181454538 -0.000000000010 -517.227181455 17 5.147014212579e+02 -2.481137188724e+03 8.117883351886e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760412. IVT= 76218 IEndB= 76218 NGot= 4160749568 MDV= 4117274765 LenX= 4117274765 LenY= 4117255828 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= 9316 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= 4160749188 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691270. 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= 9316 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= 5.26D-15 1.33D-09 XBig12= 1.94D+02 1.09D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.26D-15 1.33D-09 XBig12= 1.23D+02 2.65D+00. 72 vectors produced by pass 2 Test12= 5.26D-15 1.33D-09 XBig12= 1.39D-01 5.80D-02. 72 vectors produced by pass 3 Test12= 5.26D-15 1.33D-09 XBig12= 5.11D-05 9.30D-04. 37 vectors produced by pass 4 Test12= 5.26D-15 1.33D-09 XBig12= 6.96D-09 1.20D-05. 3 vectors produced by pass 5 Test12= 5.26D-15 1.33D-09 XBig12= 6.98D-13 1.22D-07. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 328 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.905 3.787 92.762 -3.600 3.204 72.102 221.379 13.965 152.697 -13.261 9.652 121.391 (Enter /mnt/data/applications/G09/g09/l716.exe) PT587.900S 2017-04-14T13:26:50.000+02:00 -18.76247 -18.76235 -14.05547 -10.02641 -10.02632 -9.93551 -9.93327 -9.91992 -9.90555 -9.89660 -9.88738 -0.98327 -0.96673 -0.86185 -0.76718 -0.72317 -0.66334 -0.62321 -0.60002 -0.58400 -0.54136 -0.50548 -0.45944 -0.45133 -0.42441 -0.40961 -0.39464 -0.38748 -0.38205 -0.37149 -0.36520 -0.34783 -0.34092 -0.33225 -0.32953 -0.31132 -0.30489 -0.29980 -0.28866 -0.25387 -0.23557 -0.21799 -0.08041 -0.02534 0.06327 0.07193 0.08174 0.08894 0.10240 0.11247 0.12115 0.13098 0.13619 0.14454 0.15145 0.15957 0.16423 0.17138 0.18116 0.18452 0.18987 0.19425 0.20493 0.20888 0.21656 0.23012 0.25876 0.26714 0.27229 0.28102 0.29423 0.30090 0.30448 0.31773 0.33249 0.34779 0.35618 0.36560 0.40011 0.40581 0.41395 0.42670 0.43489 0.44626 0.45404 0.46811 0.50245 0.51211 0.51728 0.53138 0.55423 0.61599 0.64447 0.67263 0.70472 0.72835 0.76296 0.77360 0.79220 0.80590 0.85406 0.87229 0.88094 0.89063 0.93482 0.94220 0.95755 0.98311 1.03135 1.03694 1.06102 1.08751 1.09834 1.10004 1.14066 1.14681 1.16077 1.22281 1.23344 1.30725 1.34144 1.34594 1.47235 1.67215 1.69592 22.36377 22.44340 22.52822 22.57773 22.61225 22.63846 22.65640 22.66249 31.45676 41.53596 41.54377 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 O N C C C C C C C C H H H H H H H H H H H H H -0.225061 -0.223523 -0.357492 -0.122238 -0.465378 -0.135233 -0.386644 0.128982 0.142064 -0.713796 -0.714671 0.242135 0.230176 0.220864 0.241282 0.234191 0.195423 0.210624 0.219153 0.254253 0.346730 0.242687 0.214352 0.221121 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.225061 -0.223523 -0.010762 0.119897 -0.014338 0.106048 0.042970 0.128982 0.142064 -0.029766 -0.036511 0.00000 2.71152989e-01 -1.36812525e+00 -4.39215364e-01 1.22904972e+02 3.78745677e+00 9.27623092e+01 -3.59973186e+00 3.20383772e+00 7.21017766e+01 -15.5699 -8.3938 -0.0005 -0.0001 0.0002 12.7804 45.0374 89.3211 118.9567 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 45.0042 89.2439 118.9449 140.8445 194.7514 199.5937 230.2009 273.9728 298.8932 341.9976 358.7679 392.3073 428.7931 488.3866 561.0482 617.8067 665.2309 703.4574 723.4141 773.5615 813.0426 816.2983 897.9624 915.1410 946.2253 1002.6184 1024.6978 1063.1467 1088.3809 1120.1823 1125.5928 1164.4388 1184.9760 1217.9984 1241.2608 1262.7627 1272.6048 1289.2700 1320.4535 1332.3454 1345.1751 1356.2756 1373.5215 1392.6184 1395.8107 1459.9693 1467.1905 1473.1998 1481.1701 1485.1738 1488.6798 1630.1709 1635.5703 2934.6522 2944.9456 2985.2711 2992.6078 2994.2386 2996.6720 3050.4446 3056.9773 3078.8900 3086.9115 3087.6181 3108.2864 3477.4111 5.4943 2.3247 2.7415 8.3705 1.0621 1.3766 2.7228 2.1588 2.1013 2.9696 5.6869 4.7707 4.6097 3.8693 3.9894 3.7629 4.1029 3.6397 2.2631 1.5321 1.9213 1.6543 1.9796 1.8269 1.6898 1.7797 1.3696 2.1240 1.7445 1.8949 2.1064 2.3326 1.7586 2.6144 1.3604 1.5288 1.3743 1.6076 1.8305 1.9508 1.5916 1.4700 1.8055 1.2098 1.2210 1.0776 1.0628 1.0619 1.0576 1.0507 1.0481 10.9491 5.4204 1.0799 1.0809 1.0365 1.0390 1.0635 1.0571 1.0990 1.1030 1.0987 1.1002 1.1010 1.0994 1.0758 0.0066 0.0109 0.0229 0.0978 0.0237 0.0323 0.0850 0.0955 0.1106 0.2046 0.4313 0.4326 0.4994 0.5438 0.7399 0.8462 1.0698 1.0612 0.6978 0.5402 0.7483 0.6495 0.9405 0.9014 0.8914 1.0541 0.8473 1.4145 1.2176 1.4010 1.5724 1.8634 1.4549 2.2852 1.2349 1.4363 1.3114 1.5744 1.8805 2.0403 1.6968 1.5932 2.0069 1.3824 1.4016 1.3533 1.3479 1.3578 1.3670 1.3654 1.3686 17.1433 8.5432 5.4795 5.5230 5.4425 5.4825 5.6180 5.5928 6.0252 6.0729 6.1363 6.1768 6.1840 6.2582 7.6644 0.1068 0.2555 0.3171 7.8646 0.0878 1.0487 0.7181 2.9622 0.8889 4.9285 17.7244 18.6043 0.5177 0.1238 2.1615 1.9053 5.2884 7.5899 7.3668 5.9009 40.5830 79.3734 2.4057 3.8828 2.6558 1.1274 7.8695 4.1023 2.7818 5.5777 0.2085 6.9935 47.8737 315.7041 2.1111 12.4942 19.9761 20.4432 26.5866 19.8095 25.7314 9.2445 1.8591 28.2721 19.4668 17.5676 6.2659 13.5590 13.5895 12.3980 9.1030 113.8344 410.6873 14.9548 11.3548 21.8794 12.9592 33.9332 47.3964 2.6115 21.7943 48.6445 32.7703 40.0655 14.2232 31.2606 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.02 -0.26 0.08 -0.06 0.32 0.04 -0.01 0.01 0.02 -0.03 -0.02 -0.02 -0.02 -0.07 0.00 0.04 -0.07 0.00 -0.02 0.13 0.01 0.00 -0.11 0.04 -0.02 0.11 -0.04 0.00 -0.22 -0.11 0.10 0.17 0.12 -0.08 -0.04 -0.04 -0.06 -0.07 -0.05 -0.01 -0.10 0.05 0.18 -0.07 0.04 -0.06 0.12 0.04 -0.07 0.22 -0.05 0.06 -0.35 -0.08 -0.15 -0.23 -0.03 0.04 -0.20 0.07 -0.02 0.04 -0.15 0.15 0.09 -0.15 0.14 0.20 -0.12 0.11 0.28 -0.03 0.07 -0.07 0.00 -0.02 0.01 -0.01 0.03 -0.04 0.02 0.04 -0.02 0.04 0.03 -0.03 0.02 0.00 0.01 0.02 0.06 0.03 -0.01 0.05 -0.04 0.01 0.00 0.00 0.07 -0.02 0.08 -0.14 -0.23 0.04 0.05 0.04 -0.02 0.05 0.02 -0.03 0.05 0.03 -0.03 -0.03 -0.03 0.02 0.03 0.20 0.26 0.13 0.18 -0.14 0.08 -0.03 0.11 0.12 0.02 0.08 0.05 -0.05 0.12 -0.03 0.03 -0.06 -0.36 -0.39 0.26 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