Gaussian 09 GINC-KIMIK2021 CBGUSER 000258114 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.1298999999999 0 1 AuxInfo=1/0/N:15,14,13,12,6,7,11,9,5,8,10,4,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:25O1O1NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s6;s1s3s7;s3;s2s4s5;s4s9;s9;s11;s12;s13s14;s5;s6;s6;s7;s7;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9349.inp" -scrdir="/scratch/" chk=000258114.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 000258114 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 11 12 12 13 13 14 14 15 8 10 5 8 9 10 11 21 6 10 16 7 17 18 8 19 20 11 12 13 14 22 15 23 15 24 25 1.2077 1.2156 1.4878 1.4223 1.4272 1.403 1.4277 1.0221 1.5475 1.5352 1.1256 1.5346 1.1043 1.1091 1.5178 1.1076 1.1078 1.4228 1.4016 1.4021 1.397 1.0948 1.3975 1.0884 1.398 1.0898 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 10 10 11 3 3 3 6 6 10 5 5 5 7 7 17 6 6 6 8 8 19 1 1 3 3 3 11 2 2 4 4 4 9 9 9 14 11 11 15 12 12 15 13 13 14 3 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 9 9 11 21 21 6 10 16 10 16 16 7 17 18 17 18 18 8 19 20 19 20 20 3 7 7 11 12 12 4 5 5 9 13 13 14 22 22 15 23 23 15 24 24 14 25 25 112.7459 119.0385 126.1641 123.006 118.5546 118.3173 105.2611 112.6805 108.6759 112.5967 110.693 106.9271 106.3199 110.754 110.9201 111.769 111.5563 105.6112 107.0302 112.1776 112.1886 109.9622 109.7801 105.7194 123.7193 128.2797 107.96 118.9229 121.1936 119.8835 119.6887 123.881 116.3518 119.7354 120.4062 119.8509 119.559 119.6617 120.7717 119.5269 120.4782 119.9929 120.5597 119.4442 119.9961 120.5863 119.4881 119.9247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 8 8 8 9 9 9 5 5 9 9 5 5 8 8 11 11 21 21 10 10 21 21 3 3 3 10 10 10 16 16 16 3 3 6 6 16 16 5 5 5 17 17 17 18 18 18 6 6 19 19 20 20 3 3 12 12 3 3 11 11 4 4 9 9 9 9 22 22 11 11 23 23 12 12 24 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 10 16 6 10 16 1 7 1 7 11 12 11 12 2 5 2 5 9 13 9 13 7 17 18 7 17 18 7 17 18 2 4 2 4 2 4 8 19 20 8 19 20 8 19 20 1 3 1 3 1 3 4 13 4 13 14 22 14 22 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 25 4.4382 127.51 -114.1727 -160.2765 -37.2047 81.1126 178.5818 0.7387 -18.0064 164.1505 20.8241 -159.1384 -141.6496 38.3879 173.8765 -9.2211 -2.0342 174.8682 -8.8818 172.1198 167.0381 -11.9603 -7.6736 -129.2885 113.7784 -130.7991 107.5861 -9.347 109.576 -12.0388 -128.9719 -152.3666 30.875 -33.4897 149.7519 88.2958 -88.4626 8.2353 -112.4582 128.7107 129.2003 8.5068 -110.3243 -112.8093 126.4972 7.6661 176.5956 -5.6899 -61.3121 116.4024 54.597 -127.6885 3.2551 -177.7409 -176.7819 2.2221 178.4795 -2.5116 -1.4827 177.5262 177.5673 -1.9224 -1.4299 179.0803 -0.0308 179.9824 -179.0285 0.9848 -0.0831 -179.7452 179.4091 -0.2529 0.8292 -179.5102 -179.1841 0.4765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5730 LenP2D= 19970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.96D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00515 0.00754 0.01284 0.01456 0.01639 0.01676 0.01808 0.01994 0.02087 0.02100 0.02107 0.02117 0.02126 0.02133 0.02891 0.03272 0.04094 0.04846 0.05117 0.05360 0.05638 0.06649 0.06905 0.07853 0.08616 0.10737 0.15921 0.15989 0.16000 0.16001 0.16037 0.16332 0.19901 0.21998 0.22506 0.22974 0.23594 0.24006 0.24644 0.24890 0.25551 0.27593 0.27830 0.28346 0.29096 0.31108 0.31264 0.32720 0.32808 0.32874 0.33227 0.34311 0.34840 0.34872 0.35038 0.37513 0.38736 0.40085 0.41436 0.41683 0.43708 0.44069 0.44283 0.45722 0.46011 0.47674 0.85467 0.98318 RFO step: Lambda=-4.54817044D-07. 1 2 3 0.00199918 0.00000336 0.00000000 0.00001295 0.00001270 0.00001270 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 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 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.38078 2.38725 2.81404 2.66264 2.68535 2.62542 2.68823 1.93596 2.93071 2.90067 2.10298 2.92356 2.07866 2.08434 2.90046 2.09209 2.08133 2.69620 2.67479 2.66851 2.66792 2.06281 2.66672 2.07238 2.67213 2.06871 2.06870 1.96030 2.09152 2.22825 2.18936 2.02427 2.06951 1.81261 1.95936 1.90693 1.99105 1.92961 1.86419 1.80910 1.94499 1.90729 1.98180 1.94111 1.87902 1.83787 1.95688 1.99037 1.88705 1.91715 1.87237 2.19436 2.21486 1.87374 2.03926 2.15745 2.08629 2.14153 2.14567 1.99515 2.07952 2.10486 2.09797 2.09137 2.07673 2.11480 2.09373 2.08857 2.10083 2.10419 2.08275 2.09624 2.09250 2.08960 2.10108 0.33873 2.49794 -1.72056 -2.88126 -0.72205 1.34264 3.06026 -0.06021 0.00460 -3.11587 0.42995 -2.73281 -2.80330 0.31712 3.08670 -0.09769 -0.04422 3.05457 -0.21845 2.96696 2.91222 -0.18556 -0.46584 -2.60364 1.60508 -2.60425 1.54113 -0.53333 1.57770 -0.56010 -2.63457 -2.65283 0.53168 -0.59686 2.58764 1.54059 -1.55809 0.43808 -1.60990 2.54106 2.55127 0.50329 -1.62893 -1.60936 2.62585 0.49362 2.91702 -0.24602 -1.27141 1.84874 0.76654 -2.39650 0.05179 -3.13344 -3.06953 0.02842 -3.13612 -0.01949 -0.01624 3.10039 3.07624 -0.05382 -0.02107 3.13205 -0.00318 3.13961 -3.11925 0.02354 0.00154 -3.13580 3.13152 -0.00582 0.01067 -3.13521 -3.13213 0.00518 -0.00008 0.00002 0.00001 -0.00012 0.00001 0.00004 0.00012 -0.00003 -0.00007 -0.00006 -0.00001 0.00013 0.00007 -0.00007 -0.00004 -0.00002 0.00002 0.00000 -0.00013 -0.00005 0.00003 0.00004 0.00007 -0.00001 -0.00001 0.00000 0.00001 0.00013 -0.00004 -0.00009 -0.00005 0.00002 0.00003 -0.00003 0.00005 0.00002 -0.00004 0.00001 0.00000 -0.00006 0.00000 0.00002 0.00006 0.00002 -0.00004 0.00006 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00005 0.00005 -0.00010 0.00002 -0.00011 0.00009 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00000 -0.00004 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00004 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00009 -0.00003 -0.00018 0.00010 0.00017 0.00005 -0.00002 0.00009 0.00017 -0.00005 0.00016 0.00005 -0.00006 -0.00006 -0.00008 0.00008 0.00002 -0.00007 -0.00001 0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00032 -0.00044 0.00007 -0.00013 0.00011 0.00001 0.00030 -0.00044 -0.00019 0.00002 0.00027 0.00002 0.00051 -0.00019 0.00002 -0.00035 0.00028 -0.00024 0.00037 0.00040 -0.00036 0.00020 -0.00038 -0.00021 -0.00004 -0.00014 0.00016 -0.00014 0.00002 0.00011 -0.00002 0.00035 -0.00032 -0.00004 0.00009 -0.00007 -0.00006 0.00001 0.00005 -0.00003 0.00004 -0.00001 -0.00002 0.00004 -0.00001 0.00006 -0.00001 -0.00005 -0.00180 -0.00183 -0.00220 -0.00225 -0.00227 -0.00264 -0.00090 -0.00038 -0.00038 0.00014 0.00105 0.00096 0.00053 0.00044 -0.00079 -0.00071 0.00008 0.00015 -0.00058 -0.00034 -0.00146 -0.00122 0.00319 0.00341 0.00380 0.00352 0.00373 0.00413 0.00327 0.00349 0.00388 0.00207 0.00201 0.00217 0.00210 0.00254 0.00248 -0.00342 -0.00409 -0.00385 -0.00351 -0.00418 -0.00394 -0.00387 -0.00454 -0.00430 0.00294 0.00242 0.00371 0.00319 0.00337 0.00284 0.00041 0.00018 0.00050 0.00027 -0.00010 -0.00012 -0.00020 -0.00021 -0.00040 -0.00032 -0.00016 -0.00008 0.00002 0.00005 0.00003 0.00006 -0.00002 0.00000 -0.00010 -0.00007 0.00010 0.00007 0.00006 0.00004 -0.00008 0.00008 -0.00007 -0.00016 -0.00005 0.00000 0.00024 -0.00004 -0.00014 -0.00021 -0.00005 0.00039 0.00017 -0.00018 -0.00012 -0.00002 0.00002 -0.00005 -0.00024 -0.00011 0.00004 0.00011 0.00013 -0.00002 0.00001 0.00000 0.00001 0.00048 -0.00009 -0.00037 -0.00013 0.00002 0.00013 -0.00019 0.00030 0.00064 -0.00034 -0.00028 -0.00008 -0.00025 -0.00008 0.00000 0.00051 0.00012 -0.00030 0.00027 0.00006 -0.00007 0.00023 -0.00027 -0.00020 0.00020 0.00027 -0.00048 0.00002 -0.00031 0.00029 -0.00003 -0.00015 0.00017 -0.00002 0.00014 -0.00013 -0.00010 0.00011 -0.00001 -0.00007 0.00001 0.00006 -0.00010 0.00008 0.00002 0.00012 0.00003 -0.00015 0.00040 0.00002 0.00052 0.00067 0.00030 0.00080 -0.00044 -0.00021 -0.00076 -0.00053 0.00046 0.00012 0.00082 0.00048 0.00210 0.00184 0.00050 0.00023 -0.00104 -0.00076 0.00060 0.00088 -0.00023 -0.00064 -0.00023 -0.00027 -0.00068 -0.00026 0.00028 -0.00014 0.00028 -0.00161 -0.00135 -0.00189 -0.00163 -0.00252 -0.00226 0.00028 -0.00019 0.00009 0.00029 -0.00017 0.00010 0.00036 -0.00010 0.00017 0.00018 -0.00005 0.00051 0.00028 0.00025 0.00002 -0.00023 -0.00050 0.00011 -0.00017 0.00004 0.00013 -0.00031 -0.00022 0.00013 0.00004 0.00042 0.00032 0.00054 0.00048 0.00045 0.00039 -0.00018 -0.00021 -0.00009 -0.00012 -0.00030 -0.00026 -0.00023 -0.00020 -0.00007 0.00000 -0.00008 -0.00036 0.00005 0.00016 0.00028 -0.00006 -0.00004 -0.00003 -0.00010 0.00055 0.00023 -0.00024 -0.00019 -0.00011 0.00010 -0.00003 -0.00031 -0.00012 0.00006 0.00013 0.00015 -0.00004 -0.00001 0.00000 0.00002 0.00083 -0.00051 -0.00033 -0.00025 0.00013 0.00013 0.00015 -0.00015 0.00045 -0.00034 -0.00001 -0.00005 0.00033 -0.00030 0.00001 0.00013 0.00039 -0.00052 0.00069 0.00045 -0.00044 0.00042 -0.00067 -0.00040 0.00015 0.00011 -0.00028 -0.00011 -0.00030 0.00040 -0.00006 0.00019 -0.00013 -0.00006 0.00023 -0.00020 -0.00016 0.00012 0.00004 -0.00010 0.00005 0.00005 -0.00012 0.00011 0.00001 0.00018 0.00002 -0.00020 -0.00140 -0.00181 -0.00167 -0.00157 -0.00198 -0.00184 -0.00134 -0.00060 -0.00115 -0.00040 0.00151 0.00108 0.00136 0.00093 0.00132 0.00113 0.00058 0.00038 -0.00162 -0.00110 -0.00086 -0.00034 0.00295 0.00275 0.00358 0.00323 0.00303 0.00386 0.00355 0.00335 0.00418 0.00045 0.00066 0.00030 0.00050 0.00002 0.00023 -0.00313 -0.00428 -0.00375 -0.00321 -0.00436 -0.00383 -0.00351 -0.00465 -0.00413 0.00312 0.00237 0.00423 0.00348 0.00361 0.00286 0.00019 -0.00032 0.00061 0.00010 -0.00006 0.00002 -0.00051 -0.00044 -0.00026 -0.00029 0.00026 0.00024 0.00056 0.00052 0.00048 0.00045 -0.00021 -0.00021 -0.00018 -0.00019 -0.00020 -0.00020 -0.00016 -0.00016 2.38071 2.38724 2.81396 2.66228 2.68540 2.62558 2.68852 1.93590 2.93067 2.90063 2.10288 2.92411 2.07889 2.08410 2.90026 2.09199 2.08142 2.69616 2.67448 2.66839 2.66799 2.06293 2.66687 2.07235 2.67213 2.06871 2.06872 1.96112 2.09102 2.22791 2.18911 2.02439 2.06964 1.81276 1.95921 1.90737 1.99071 1.92960 1.86414 1.80943 1.94468 1.90730 1.98193 1.94150 1.87849 1.83857 1.95733 1.98993 1.88747 1.91647 1.87196 2.19452 2.21498 1.87346 2.03915 2.15715 2.08669 2.14146 2.14586 1.99502 2.07946 2.10510 2.09777 2.09121 2.07685 2.11484 2.09363 2.08862 2.10088 2.10407 2.08287 2.09625 2.09268 2.08962 2.10088 0.33733 2.49613 -1.72223 -2.88283 -0.72403 1.34079 3.05892 -0.06081 0.00345 -3.11627 0.43147 -2.73173 -2.80193 0.31805 3.08802 -0.09657 -0.04364 3.05495 -0.22007 2.96585 2.91136 -0.18590 -0.46288 -2.60089 1.60866 -2.60101 1.54417 -0.52947 1.58125 -0.55676 -2.63039 -2.65237 0.53234 -0.59656 2.58815 1.54061 -1.55787 0.43495 -1.61418 2.53731 2.54806 0.49894 -1.63276 -1.61287 2.62119 0.48949 2.92014 -0.24365 -1.26718 1.85221 0.77015 -2.39364 0.05198 -3.13376 -3.06892 0.02853 -3.13617 -0.01947 -0.01675 3.09995 3.07598 -0.05410 -0.02081 3.13229 -0.00262 3.14014 -3.11876 0.02399 0.00133 -3.13601 3.13134 -0.00600 0.01047 -3.13541 -3.13230 0.00502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000038 0.009906 0.001999 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.309154e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 11 12 12 13 13 14 14 15 8 10 5 8 9 10 11 21 6 10 16 7 17 18 8 19 20 11 12 13 14 22 15 23 15 24 25 1.2599 1.2633 1.4891 1.409 1.421 1.3893 1.4226 1.0245 1.5509 1.535 1.1128 1.5471 1.1 1.103 1.5349 1.1071 1.1014 1.4268 1.4154 1.4121 1.4118 1.0916 1.4112 1.0967 1.414 1.0947 1.0947 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 5 5 8 10 10 11 3 3 3 6 6 10 5 5 5 7 7 17 6 6 6 8 8 19 1 1 3 3 3 11 2 2 4 4 4 9 9 9 14 11 11 15 12 12 15 13 13 14 3 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 9 9 11 21 21 6 10 16 10 16 16 7 17 18 17 18 18 8 19 20 19 20 20 3 7 7 11 12 12 4 5 5 9 13 13 14 22 22 15 23 23 15 24 24 14 25 25 112.3168 119.8355 127.6691 125.4411 115.9821 118.5741 103.8549 112.2629 109.2589 114.079 110.5583 106.8103 103.6538 111.4395 109.2797 113.549 111.2173 107.6597 105.3022 112.1212 114.04 108.1199 109.8444 107.2787 125.7278 126.9022 107.3576 116.8409 123.6128 119.5354 122.7004 122.9378 114.3138 119.1475 120.5999 120.2048 119.8269 118.9881 121.1691 119.9619 119.6663 120.3684 120.5613 119.3329 120.1058 119.8913 119.7254 120.3828 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 8 8 8 9 9 9 5 5 9 9 5 5 8 8 11 11 21 21 10 10 21 21 3 3 3 10 10 10 16 16 16 3 3 6 6 16 16 5 5 5 17 17 17 18 18 18 6 6 19 19 20 20 3 3 12 12 3 3 11 11 4 4 9 9 9 9 22 22 11 11 23 23 12 12 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 10 16 6 10 16 1 7 1 7 11 12 11 12 2 5 2 5 9 13 9 13 7 17 18 7 17 18 7 17 18 2 4 2 4 2 4 8 19 20 8 19 20 8 19 20 1 3 1 3 1 3 4 13 4 13 14 22 14 22 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 19.4079 143.1213 -98.5809 -165.0839 -41.3705 76.9273 175.3401 -3.4496 0.2636 -178.526 24.6345 -156.5787 -160.617 18.1697 176.8548 -5.5974 -2.5337 175.0142 -12.5162 169.9941 166.8579 -10.6319 -26.6906 -149.1777 91.9642 -149.2124 88.3005 -30.5576 90.3956 -32.0915 -150.9496 -151.9957 30.4631 -34.1976 148.2611 88.269 -89.2722 25.0999 -92.2407 145.592 146.1771 28.8365 -93.3308 -92.2096 150.4499 28.2826 167.1328 -14.0959 -72.8464 105.9249 43.9196 -137.3092 2.9674 -179.5327 -175.8712 1.6286 -179.6863 -1.1167 -0.9305 177.639 176.2558 -3.0835 -1.2074 179.4533 -0.1819 179.8865 -178.7196 1.3489 0.0882 -179.6679 179.4228 -0.3333 0.6111 -179.6343 -179.4579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:15,14,13,12,6,7,11,9,5,8,10,4,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:25O1O1NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s6;s1s3s7;s3;s2s4s5;s4s9;s9;s11;s12;s13s14;s5;s6;s6;s7;s7;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.623208 0.000000 2.321352 3.622416 0.000000 4.911392 2.266162 2.822112 0.000000 3.572917 2.432051 1.487801 2.497481 0.000000 3.633527 2.921720 2.412574 3.781810 1.547541 0.000000 2.456306 4.252660 2.378643 4.603329 2.466679 1.534589 0.000000 1.207723 4.512601 1.422304 4.078172 2.423399 2.454172 1.517786 0.000000 2.957890 4.108366 1.427227 2.465313 2.512358 3.740401 3.752303 2.540802 0.000000 4.653333 1.215554 2.516284 1.403040 1.535166 2.564630 3.674708 3.592305 2.904262 0.000000 4.272852 3.578615 2.454734 1.427657 2.875121 4.268609 4.681623 3.720547 1.422848 2.487764 0.000000 2.959956 5.508986 2.464460 3.745218 3.783077 4.874527 4.541274 3.090727 1.401591 4.305535 2.444622 0.000000 5.263914 4.721606 3.738526 2.455633 4.259121 5.670440 6.018486 4.924951 2.444617 3.752899 1.402052 2.819430 0.000000 4.260766 6.294880 3.733896 4.226867 4.906147 6.127820 5.899976 4.458897 2.418242 5.125287 2.799912 1.396993 2.428111 0.000000 5.250388 5.969299 4.225971 3.728522 5.094979 6.458446 6.523387 5.213625 2.799247 4.904942 2.418724 2.427309 1.397545 1.397974 0.000000 4.201652 2.927017 2.133750 2.974224 1.125555 2.211957 3.156669 3.123149 2.956271 2.151695 3.278651 4.095096 4.538982 5.151958 5.330460 0.000000 4.416177 3.377086 3.230287 4.516200 2.196705 1.104299 2.198048 3.277931 4.558208 3.217766 5.068486 5.657150 6.455445 6.917743 7.255044 2.346883 0.000000 4.285552 2.529781 3.128228 3.843929 2.202461 1.109139 2.199066 3.166525 4.301101 2.569582 4.584308 5.518148 5.959666 6.690016 6.876188 3.005981 1.763203 0.000000 2.833090 5.103623 3.101137 5.513728 3.181519 2.205683 1.107625 2.162958 4.477159 4.549347 5.521679 5.101958 6.836722 6.495820 7.243294 3.566420 2.367136 2.990879 0.000000 2.795457 4.643136 3.174365 5.131251 3.296232 2.205955 1.107803 2.160767 4.421547 4.223903 5.274606 5.167276 6.577018 6.479270 7.086495 4.131913 2.901058 2.364482 1.766050 0.000000 5.851843 2.498912 3.832892 1.022126 3.432079 4.612071 5.515372 5.047787 3.370166 2.093857 2.113609 4.543666 2.649245 4.797302 4.032604 3.857439 5.310222 4.501588 6.457550 5.954963 0.000000 2.371584 6.141329 2.696499 4.625071 4.135477 4.974372 4.334308 2.841952 2.163719 4.952045 3.436069 1.094770 3.914025 2.171413 3.422842 4.428290 5.702761 5.717108 4.715077 4.943898 5.494123 0.000000 6.270084 4.852225 4.619178 2.692944 4.894670 6.305363 6.825733 5.851772 3.435932 4.086928 2.167583 3.907799 1.088415 3.412333 2.158370 5.140839 7.056228 6.468866 7.687150 7.348286 2.462790 5.002372 0.000000 4.728979 7.369630 4.613800 5.316406 5.873442 7.024813 6.640368 5.146907 3.404000 6.191619 3.889645 2.153142 3.413559 1.089794 2.159933 6.082279 7.796337 7.632155 7.144409 7.192764 5.869915 2.492881 4.308722 0.000000 6.254819 6.871430 5.315573 4.606162 6.152403 7.533602 7.608154 6.283893 3.888915 5.865857 3.404785 3.412260 2.154033 2.159093 1.089700 6.348247 8.323428 7.922137 8.325501 8.149737 4.738547 4.320382 2.478043 2.486430 0.000000 0.9461299 0.5907673 0.3762371 -10.01084 -9.97177 -9.96606 -9.95990 -9.91910 -9.91825 -9.91712 -9.91106 -9.90857 -9.90659 -0.99839 -0.98969 -0.90358 -0.86675 -0.79050 -0.74470 -0.69304 -0.68686 -0.67849 -0.60103 -0.58455 -0.57347 -0.53915 -0.51587 -0.49731 -0.47511 -0.46968 -0.43578 -0.41902 -0.41409 -0.40683 -0.39409 -0.39119 -0.38504 -0.37496 -0.36706 -0.35609 -0.34672 -0.33725 -0.32882 -0.32482 -0.30299 -0.28467 -0.27272 -0.23517 -0.22122 -0.21443 -0.19259 -0.06210 -0.04867 -0.02390 -0.00977 0.04592 0.06893 0.07625 0.08683 0.09382 0.10544 0.11496 0.12881 0.13166 0.14213 0.14477 0.15409 0.16232 0.17123 0.18653 0.19450 0.19989 0.20685 0.22108 0.23154 0.23283 0.24715 0.26009 0.26992 0.27072 0.28253 0.28430 0.29646 0.30350 0.30898 0.31929 0.32774 0.33422 0.33984 0.35894 0.36336 0.36679 0.37229 0.37835 0.38746 0.39293 0.40381 0.40415 0.40826 0.40994 0.43671 0.43737 0.46643 0.47185 0.48412 0.49825 0.51045 0.52036 0.54278 0.55944 0.56903 0.57438 0.59873 0.61689 0.63363 0.64675 0.66394 0.68001 0.70136 0.72917 0.75181 0.76652 0.78467 0.80921 0.82717 0.85586 0.86399 0.87565 0.89607 0.91849 0.92873 0.93867 0.95852 0.96713 0.99151 1.00883 1.01977 1.05237 1.07875 1.08517 1.12934 1.13792 1.16023 1.18430 1.21711 1.24473 1.30849 1.40847 1.44060 1.48349 1.56277 1.65885 1.67260 22.26626 22.40833 22.44275 22.54200 22.54847 22.57819 22.60480 22.65569 22.66611 22.67213 22.78242 31.48973 31.53432 41.53980 41.54530 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13242 0.85926 0.97148 0.83363 1.27520 1.09620 1.04822 0.38066 0.24333 0.34998 1.13244 0.85924 0.97193 0.83388 1.22747 1.12756 1.05707 0.34942 0.28078 0.35793 1.15922 0.83096 0.81954 0.74695 0.95325 0.98000 1.14294 0.12321 0.15131 0.39116 1.15915 0.83108 0.82402 0.75003 0.97456 0.99813 1.14607 0.10172 0.21215 0.44439 1.17434 0.81406 0.73392 0.59956 0.85810 0.80883 0.93539 0.05389 0.01969 0.19874 1.17424 0.81426 0.72277 0.63404 0.86561 0.87667 0.93753 0.11268 0.07922 0.24567 1.17421 0.81421 0.72333 0.65239 0.88178 0.88004 0.93811 0.13702 0.08914 0.24228 1.17454 0.81404 0.79586 0.23312 0.90802 0.84576 0.74479 0.08809 0.09441 0.14874 1.17429 0.81403 0.76073 0.28944 0.81785 0.93771 0.85059 -0.08603 -0.09491 0.19386 1.17450 0.81406 0.79360 0.22824 0.84367 0.89001 0.77208 0.10016 0.12024 0.14833 1.17432 0.81400 0.76180 0.30918 0.90901 0.85395 0.83243 -0.08984 -0.05654 0.19149 1.17434 0.81405 0.75374 0.54231 0.92387 0.94626 0.76460 0.02178 0.16150 0.22882 1.17430 0.81411 0.74753 0.53284 0.90623 0.93896 0.80303 0.04499 0.17845 0.25965 1.17436 0.81413 0.75315 0.52538 0.92729 0.92902 0.77209 0.04936 0.06530 0.24028 1.17437 0.81415 0.75534 0.51532 0.94310 0.91263 0.76815 0.13328 -0.03204 0.23336 0.50677 0.22238 0.51399 0.24681 0.50815 0.22091 0.50711 0.23816 0.50627 0.23818 0.48838 0.18456 0.50761 0.20591 0.51759 0.24656 0.51757 0.24727 0.51809 0.24908 -0.8148 1.2703 1.1606 1.9039 -74.4032 -97.7247 -87.1127 -8.7267 3.3275 -3.1596 12.0103 -11.3112 -0.6992 -8.7267 3.3275 -3.1596 -11.3375 17.7919 2.3560 -49.1523 -21.0922 1.8341 13.7413 4.0460 10.3726 8.0525 -2090.3792 -1444.4735 -153.0685 -58.6215 21.6279 -71.8427 -24.5038 10.2827 19.4169 -606.5202 -425.4226 -246.8823 -0.6847 28.5266 -6.3130 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:15,14,13,12,6,7,11,9,5,8,10,4,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:25O1O1NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s6;s1s3s7;s3;s2s4s5;s4s9;s9;s11;s12;s13s14;s5;s6;s6;s7;s7;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.820431 0.000000 2.376067 3.655845 0.000000 5.018340 2.328606 2.762132 0.000000 3.619006 2.461842 1.489126 2.458128 0.000000 3.668918 2.965520 2.393475 3.763392 1.550863 0.000000 2.503039 4.413466 2.373071 4.673781 2.435441 1.547081 0.000000 1.259857 4.641256 1.409010 4.112691 2.407547 2.450016 1.534857 0.000000 3.014807 4.191445 1.421028 2.456917 2.518407 3.737087 3.766661 2.540033 0.000000 4.795854 1.263276 2.511090 1.389311 1.534967 2.589168 3.782486 3.670004 2.936753 0.000000 4.379003 3.650267 2.426077 1.422552 2.858993 4.263792 4.738076 3.755851 1.426767 2.499179 0.000000 2.984198 5.605945 2.499939 3.748335 3.811588 4.890120 4.548558 3.087590 1.415438 4.351209 2.455646 0.000000 5.384628 4.788106 3.730069 2.462284 4.252617 5.675756 6.087517 4.974261 2.461086 3.762042 1.412113 2.835181 0.000000 4.324714 6.395999 3.772846 4.242116 4.938229 6.154740 5.937827 4.487392 2.446326 5.171849 2.821103 1.411804 2.445352 0.000000 5.363542 6.060335 4.253995 3.748725 5.118818 6.486851 6.593728 5.269663 2.834817 4.940885 2.444563 2.454137 1.411166 1.414032 0.000000 4.128802 2.942961 2.132867 2.933052 1.112849 2.203572 2.947709 2.988199 2.933799 2.140697 3.237883 4.091668 4.506805 5.152617 5.325177 0.000000 4.573333 3.157830 3.318881 4.401706 2.205045 1.099980 2.227831 3.377687 4.621314 3.095048 5.045985 5.786454 6.442110 7.033173 7.315761 2.412334 0.000000 4.104314 2.751304 2.904793 3.805898 2.179761 1.102987 2.201173 2.982456 4.124186 2.644487 4.477047 5.322034 5.860215 6.520432 6.752116 3.063211 1.778386 0.000000 2.905760 5.076140 2.996667 5.362965 2.978766 2.215634 1.107088 2.153687 4.322045 4.454638 5.359265 4.968878 6.673002 6.363417 7.101606 3.099696 2.456289 3.086795 0.000000 2.772736 5.042556 3.217875 5.438030 3.370833 2.234907 1.101392 2.171767 4.549649 4.543539 5.527938 5.236083 6.856289 6.618716 7.324536 4.002639 2.841973 2.446049 1.778495 0.000000 5.987742 2.524984 3.774837 1.024468 3.387177 4.591306 5.614774 5.104281 3.368168 2.055916 2.113595 4.552551 2.657326 4.816887 4.053524 3.810395 5.149444 4.492727 6.329886 6.327565 0.000000 2.315781 6.232075 2.740731 4.618616 4.166818 4.985898 4.305780 2.804213 2.166244 4.995223 3.439779 1.091590 3.926478 2.186324 3.449051 4.430474 5.877780 5.485306 4.609451 4.895937 5.493777 0.000000 6.406683 4.887817 4.599894 2.693391 4.871539 6.298975 6.902681 5.907700 3.452777 4.070778 2.174783 3.931820 1.096659 3.442147 2.181472 5.096458 6.989275 6.396024 7.514458 7.670199 2.460733 5.023050 0.000000 4.771502 7.476050 4.663237 5.336480 5.912632 7.056163 6.669566 5.170457 3.434537 6.243793 3.915784 2.169295 3.438107 1.094714 2.179632 6.089937 7.940704 7.448637 7.023529 7.292672 5.895613 2.513237 4.348638 0.000000 6.377885 6.958766 5.348499 4.631244 6.177942 7.565443 7.687081 6.348805 3.929517 5.899752 3.434804 3.446442 2.172958 2.182590 1.094707 6.345849 8.380596 7.806215 8.184757 8.407385 4.764041 4.356830 2.508405 2.516821 0.000000 0.9146802 0.5891239 0.3663743 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5726 LenP2D= 19902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.24D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -683.961772009283 -683.739880919734 0.221891089549 -684.191584150787 -0.451703231053 -684.265237176834 -0.073653026046 -684.281985967736 -0.016748790902 -684.284239852166 -0.002253884430 -684.284544123827 -0.000304271661 -684.284570331524 -0.000026207698 -684.284575682238 -0.000005350714 -684.284581261213 -0.000005578975 -684.284581051390 0.000000209823 -684.284581457251 -0.000000405861 -684.284581494079 -0.000000036828 -684.284581521514 -0.000000027435 -684.284581522793 -0.000000001279 -684.284581522803 -0.000000000010 -684.284581522858 -0.000000000055 -684.284581522857 0.000000000001 -684.284581523 18 6.815484659762e+02 -3.535089815219e+03 1.199678347060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.20558546e-01 4.99778245e-01 4.56634514e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.025972290 -0.067372155 -0.022070437 0.049618255 0.049208491 -0.014741898 0.004720433 0.014814399 -0.009998973 -0.001224114 -0.022634976 0.005813866 -0.007078378 -0.002941131 0.009723043 0.012139135 0.007903625 0.000011031 0.012254664 -0.003842670 -0.001904925 0.015211913 0.057155396 0.022932922 0.011047927 -0.002062606 0.004652601 -0.047583972 -0.029389749 0.009568880 0.008677933 0.007621885 0.001190713 0.003070100 -0.010547404 0.002271319 0.000155282 0.002965762 -0.000674154 -0.006883738 -0.009479631 0.000061690 -0.012112139 0.002823803 -0.001326279 0.000013652 0.000277950 -0.008867848 -0.001840994 -0.000042150 -0.000680498 -0.004582072 -0.000813230 0.003196448 -0.003054971 -0.000707582 -0.000503365 -0.003257461 -0.001063768 0.001648029 0.003421526 0.001828408 0.000061418 -0.000045343 0.002772534 0.000263531 -0.000786803 0.005333456 -0.000904529 -0.002223819 -0.002524991 0.000424721 -0.003684726 0.000716335 -0.000147304 0.067372155 0.016490396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -684.295955535484 -684.296764968062 -0.000809432578 -684.296742970566 0.000021997496 -684.296770615363 -0.000027644797 -684.296771191053 -0.000000575690 -684.296850826855 -0.000079635802 -684.296850719951 0.000000106904 -684.296850999749 -0.000000279798 -684.296851076621 -0.000000076873 -684.296851103634 -0.000000027012 -684.296851104256 -0.000000000623 -684.296851104290 -0.000000000034 -684.296851104301 -0.000000000010 -684.296851104 13 6.810537481986e+02 -3.520971587720e+03 1.192824345562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -18.758862 -18.749191 -14.061475 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85918 0.97443 0.85739 1.28423 1.06761 1.02691 0.40857 0.25699 0.36781 1.13253 0.85916 0.97555 0.85806 1.20513 1.12123 1.04598 0.36249 0.29466 0.37505 1.15919 0.83098 0.81882 0.73788 0.96113 0.98096 1.14351 0.12077 0.14027 0.39181 1.15914 0.83109 0.82488 0.74341 0.97786 0.99781 1.14870 0.09107 0.19918 0.44987 1.17434 0.81405 0.73547 0.59212 0.85689 0.81040 0.93648 0.05085 0.01324 0.19016 1.17426 0.81425 0.72520 0.63630 0.86625 0.86435 0.94074 0.11517 0.06661 0.24274 1.17423 0.81420 0.72338 0.66060 0.87589 0.87346 0.94024 0.14230 0.08258 0.24298 1.17459 0.81409 0.79247 0.25332 0.89861 0.83366 0.73672 0.08812 0.08436 0.16176 1.17430 0.81405 0.76125 0.28607 0.81746 0.93763 0.84526 -0.09159 -0.09672 0.20691 1.17453 0.81408 0.79164 0.24197 0.84037 0.88943 0.75460 0.10521 0.12121 0.16140 1.17432 0.81402 0.76065 0.31860 0.90557 0.85242 0.83507 -0.08986 -0.05342 0.19899 1.17435 0.81407 0.75318 0.55360 0.91594 0.94978 0.75805 0.01193 0.16468 0.23233 1.17433 0.81412 0.74721 0.54528 0.89945 0.93705 0.79479 0.04341 0.16786 0.26133 1.17440 0.81415 0.75341 0.54015 0.92053 0.92668 0.76192 0.04654 0.05732 0.24780 1.17440 0.81417 0.75506 0.52951 0.93873 0.90720 0.76113 0.13008 -0.02971 0.24160 0.51136 0.21482 0.51288 0.24392 0.51107 0.23448 0.50730 0.24690 0.50864 0.23031 0.48752 0.18142 0.50693 0.19501 0.51399 0.25461 0.51485 0.25185 0.51516 0.25252 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 O O N N C C C C C C C C C C C H H H H H H H H H H -0.235637 -0.229849 -0.285326 -0.422994 -0.174012 -0.445864 -0.529842 0.162287 0.345399 0.105552 0.283654 -0.327899 -0.384848 -0.242897 -0.222193 0.273815 0.243202 0.254455 0.245807 0.261051 0.331061 0.298065 0.231402 0.233294 0.232317 0.00000 -5.24945631e-01 5.10503633e-01 5.59224584e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3343 1.2976 1.4214 2.3419 -74.4526 -100.0473 -87.6785 -8.9390 3.0564 -2.9865 12.9402 -12.6545 -0.2857 -8.9390 3.0564 -2.9865 -17.6944 16.5494 5.5342 -56.6722 -21.7368 4.0954 14.0128 2.8375 10.7672 4.7373 -2104.6359 -1547.5574 -133.8526 -56.0788 14.2316 -75.9829 -31.2330 11.9664 3.3866 -626.8352 -429.6662 -256.7188 0.1619 25.1907 -5.4471 0 -684.2968511 7.816E-9 7.572E-5 9.6207322,-9.4083242,-0.212408,-6.6459344,2.272351,-2.220399 C01 [X(C11H10N2O2)] -0.5249456 0.5105036 0.5592246 @ 0.000028485 0.000063122 0.000062281 0.000005674 0.000030385 0.000045163 0.000273060 -0.000116853 -0.000053847 0.000022724 0.000146334 -0.000082037 -0.000137879 0.000027336 0.000073199 -0.000043619 0.000084364 -0.000090835 -0.000182577 -0.000042676 0.000126997 -0.000151913 -0.000099771 -0.000142091 -0.000199394 -0.000028872 0.000029104 0.000104688 -0.000102077 -0.000003724 -0.000075833 -0.000046948 0.000065055 0.000163095 0.000089721 -0.000027050 0.000073969 0.000050218 -0.000004837 -0.000059422 -0.000004014 -0.000004219 0.000017468 -0.000043210 -0.000011800 0.000046525 0.000025042 -0.000011509 0.000043732 0.000074713 0.000028130 0.000022565 0.000002844 0.000087290 0.000038925 -0.000021715 -0.000040206 -0.000008095 -0.000013805 -0.000017076 0.000019504 -0.000024308 0.000001481 0.000005613 -0.000042264 -0.000021308 0.000009677 -0.000007660 -0.000005097 -0.000008784 0.000010123 0.000004554 -0.000008186 -0.000010029 -0.000007618 192.1298999999999 AuxInfo=1/0/N:15,14,13,12,6,7,11,9,5,8,10,4,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:25O1O1NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s6;s1s3s7;s3;s2s4s5;s4s9;s9;s11;s12;s13s14;s5;s6;s6;s7;s7;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000258114 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:15,14,13,12,6,7,11,9,5,8,10,4,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:25O1O1NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s6;s1s3s7;s3;s2s4s5;s4s9;s9;s11;s12;s13s14;s5;s6;s6;s7;s7;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9934.inp" -scrdir="/scratch/" chk=000258114-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 000258114 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000271 0.000077 0.009760 0.002960 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.262494e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 962.7966711449 170 400 170 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 25 25 25 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 0 192.1298999999999 AuxInfo=1/0/N:15,14,13,12,6,7,11,9,5,8,10,4,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:25O1O1NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s6;s1s3s7;s3;s2s4s5;s4s9;s9;s11;s12;s13s14;s5;s6;s6;s7;s7;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.820430 0.000000 2.376067 3.655844 0.000000 5.018341 2.328606 2.762132 0.000000 3.619006 2.461841 1.489126 2.458128 0.000000 3.668917 2.965520 2.393475 3.763391 1.550863 0.000000 2.503039 4.413466 2.373071 4.673780 2.435441 1.547081 0.000000 1.259856 4.641255 1.409010 4.112691 2.407548 2.450016 1.534857 0.000000 3.014807 4.191444 1.421028 2.456918 2.518407 3.737087 3.766661 2.540033 0.000000 4.795854 1.263277 2.511089 1.389310 1.534967 2.589168 3.782486 3.670004 2.936753 0.000000 4.379003 3.650266 2.426076 1.422552 2.858992 4.263791 4.738076 3.755850 1.426767 2.499178 0.000000 2.984198 5.605944 2.499938 3.748335 3.811588 4.890120 4.548558 3.087590 1.415438 4.351208 2.455646 0.000000 5.384628 4.788106 3.730069 2.462285 4.252617 5.675756 6.087517 4.974261 2.461086 3.762042 1.412114 2.835181 0.000000 4.324713 6.395999 3.772845 4.242117 4.938229 6.154740 5.937827 4.487391 2.446326 5.171849 2.821104 1.411803 2.445353 0.000000 5.363541 6.060334 4.253994 3.748725 5.118818 6.486850 6.593727 5.269662 2.834816 4.940884 2.444563 2.454136 1.411166 1.414032 0.000000 4.128802 2.942960 2.132867 2.933051 1.112848 2.203572 2.947708 2.988199 2.933800 2.140697 3.237883 4.091668 4.506805 5.152617 5.325177 0.000000 4.573333 3.157830 3.318881 4.401706 2.205045 1.099981 2.227832 3.377688 4.621314 3.095048 5.045984 5.786454 6.442111 7.033174 7.315761 2.412334 0.000000 4.104315 2.751304 2.904794 3.805898 2.179762 1.102987 2.201173 2.982457 4.124186 2.644487 4.477047 5.322035 5.860216 6.520432 6.752116 3.063210 1.778386 0.000000 2.905760 5.076139 2.996667 5.362964 2.978766 2.215634 1.107087 2.153687 4.322045 4.454637 5.359264 4.968878 6.673002 6.363416 7.101606 3.099695 2.456289 3.086794 0.000000 2.772736 5.042556 3.217875 5.438031 3.370833 2.234906 1.101392 2.171767 4.549649 4.543539 5.527938 5.236083 6.856290 6.618716 7.324536 4.002638 2.841973 2.446050 1.778494 0.000000 5.987742 2.524984 3.774836 1.024468 3.387177 4.591306 5.614774 5.104281 3.368168 2.055916 2.113595 4.552551 2.657326 4.816887 4.053524 3.810395 5.149444 4.492727 6.329885 6.327564 0.000000 2.315781 6.232075 2.740731 4.618617 4.166818 4.985897 4.305779 2.804212 2.166243 4.995222 3.439779 1.091590 3.926478 2.186324 3.449051 4.430474 5.877780 5.485306 4.609451 4.895937 5.493776 0.000000 6.406683 4.887817 4.599894 2.693391 4.871538 6.298975 6.902681 5.907700 3.452777 4.070777 2.174783 3.931820 1.096658 3.442147 2.181472 5.096457 6.989275 6.396024 7.514457 7.670199 2.460732 5.023050 0.000000 4.771502 7.476050 4.663237 5.336480 5.912632 7.056162 6.669566 5.170457 3.434537 6.243793 3.915784 2.169295 3.438107 1.094714 2.179632 6.089937 7.940704 7.448638 7.023529 7.292671 5.895613 2.513237 4.348639 0.000000 6.377885 6.958767 5.348499 4.631245 6.177942 7.565443 7.687081 6.348805 3.929517 5.899751 3.434805 3.446442 2.172958 2.182591 1.094708 6.345850 8.380597 7.806216 8.184758 8.407385 4.764041 4.356830 2.508405 2.516821 0.000000 C11H10N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:15,14,13,12,6,7,11,9,5,8,10,4,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:25O1O1NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s6;s1s3s7;s3;s2s4s5;s4s9;s9;s11;s12;s13s14;s5;s6;s6;s7;s7;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9146802 0.5891239 0.3663743 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= 6105 NPrTT= 31720 LenC2= 5726 LenP2D= 19902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.24D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -683.970409231713 -683.644838243993 0.325570987720 -684.097699067740 -0.452860823746 -684.288183336483 -0.190484268743 -684.290932620682 -0.002749284198 -684.296124865158 -0.005192244477 -684.296705518340 -0.000580653182 -684.296773084988 -0.000067566648 -684.296796011483 -0.000022926494 -684.296797754527 -0.000001743045 -684.296867041171 -0.000069286644 -684.296867197968 -0.000000156796 -684.296867186595 0.000000011372 -684.296867264422 -0.000000077827 -684.296867270556 -0.000000006134 -684.296867270953 -0.000000000397 -684.296867270979 -0.000000000026 -684.296867270984 -0.000000000005 -684.296867271 18 6.810536482761e+02 -3.520971429778e+03 1.192824243086e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147912. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.95D-15 1.28D-09 XBig12= 4.14D+02 1.23D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.95D-15 1.28D-09 XBig12= 9.90D+01 1.60D+00. 75 vectors produced by pass 2 Test12= 7.95D-15 1.28D-09 XBig12= 5.08D-01 7.73D-02. 75 vectors produced by pass 3 Test12= 7.95D-15 1.28D-09 XBig12= 3.59D-04 1.63D-03. 61 vectors produced by pass 4 Test12= 7.95D-15 1.28D-09 XBig12= 5.58D-08 2.08D-05. 9 vectors produced by pass 5 Test12= 7.95D-15 1.28D-09 XBig12= 5.31D-12 1.99D-07. 2 vectors produced by pass 6 Test12= 7.95D-15 1.28D-09 XBig12= 1.28D-15 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 372 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.286 5.247 151.234 0.709 -1.324 67.485 354.852 27.551 326.032 -0.520 -0.174 111.415 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1275.900S 2018-02-22T10:58:58.000+01:00 -18.75886 -18.74919 -14.06148 -14.06032 -10.02561 -10.01326 -9.97505 -9.97222 -9.96688 -9.92486 -9.92251 -9.92078 -9.91874 -9.91488 -9.91451 -0.97598 -0.96297 -0.90615 -0.87335 -0.79126 -0.74633 -0.69758 -0.68879 -0.68133 -0.60422 -0.58764 -0.58070 -0.54180 -0.51798 -0.50217 -0.48014 -0.47105 -0.43520 -0.42018 -0.41613 -0.40488 -0.39591 -0.38981 -0.38452 -0.37182 -0.36441 -0.35307 -0.34527 -0.33649 -0.33338 -0.32766 -0.30702 -0.28429 -0.27371 -0.23216 -0.22205 -0.21230 -0.19710 -0.07203 -0.05766 -0.02619 -0.01497 0.04458 0.06697 0.07405 0.08742 0.08829 0.10342 0.11710 0.12311 0.12662 0.13676 0.14452 0.14583 0.15744 0.16486 0.18498 0.18863 0.19132 0.19925 0.21315 0.22011 0.22951 0.24235 0.24792 0.26263 0.26879 0.27731 0.27945 0.29221 0.29683 0.30627 0.31541 0.32506 0.33109 0.33702 0.35565 0.35875 0.36544 0.36682 0.37321 0.38076 0.38701 0.38910 0.39752 0.40092 0.41905 0.42903 0.43491 0.45236 0.46018 0.47368 0.48824 0.49817 0.50318 0.51899 0.53461 0.57125 0.58192 0.59729 0.60829 0.62224 0.63624 0.65549 0.68399 0.69774 0.73692 0.75830 0.77753 0.79338 0.80873 0.82327 0.84812 0.86445 0.88545 0.89760 0.91444 0.92105 0.93224 0.94603 0.96831 1.00394 1.01017 1.02279 1.05793 1.07324 1.09735 1.12662 1.13373 1.14977 1.18586 1.21758 1.24896 1.31226 1.39421 1.43138 1.46580 1.55445 1.67179 1.68139 22.26351 22.40449 22.44006 22.53636 22.54508 22.57268 22.60133 22.64549 22.64995 22.66207 22.76281 31.48089 31.52785 41.53983 41.54752 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 O O N N C C C C C C C C C C C H H H H H H H H H H -0.235627 -0.229846 -0.285292 -0.422963 -0.173999 -0.445852 -0.529862 0.162267 0.345367 0.105532 0.283592 -0.327903 -0.384828 -0.242891 -0.222190 0.273811 0.243201 0.254454 0.245819 0.261061 0.331061 0.298075 0.231400 0.233295 0.232317 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 15 O O N N C C C C C C C C C C C -0.235627 -0.229846 -0.285292 -0.091902 0.099811 0.051804 -0.022982 0.162267 0.345367 0.105532 0.283592 -0.029828 -0.153428 -0.009596 0.010127 0.00000 -5.21115521e-01 5.17661988e-01 5.56238768e-01 1.91286495e+02 5.24724957e+00 1.51234001e+02 7.09283516e-01 -1.32370860e+00 6.74854330e+01 -4.5249 -0.0006 -0.0006 -0.0001 6.3030 9.3053 63.1362 81.0324 112.9894 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 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 63.1283 81.0310 112.9874 142.1489 212.8506 229.6139 278.3678 316.6747 366.3697 400.2882 416.5115 453.0892 462.4025 528.5231 541.4209 571.3412 604.0381 625.8566 645.7480 656.9371 701.7857 733.2021 755.5596 761.4210 830.4280 861.5836 865.6382 889.1779 942.4409 944.1985 981.8861 988.5224 1019.9591 1037.3089 1060.1686 1107.4269 1119.5532 1153.8043 1175.7890 1200.4416 1207.9899 1231.6625 1263.9483 1274.9052 1284.8144 1307.3088 1314.6048 1342.6718 1358.5656 1376.8547 1412.2501 1452.0437 1469.7409 1482.4498 1501.7151 1597.8748 1614.3250 1636.3832 1638.8357 2931.2509 3007.2350 3043.3903 3092.2623 3116.2704 3127.1056 3146.4958 3167.8128 3194.9159 3518.6175 4.7412 4.8293 4.8722 2.4295 5.3496 5.2430 5.9009 4.7567 6.0171 5.7642 5.1455 3.6645 5.2897 3.1659 5.0333 3.3260 4.9459 2.7752 6.0231 5.3041 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