Gaussian 09 GINC-KIMIK2069 CBGUSER 000205799 EM64L-G09RevD.01 15-Nov-2017 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 180.11919999999992 0 1 AuxInfo=1/0/N:14,13,11,9,12,5,7,6,10,8,4,3,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:30OONNCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s1s6;s6;s2s8;s9;s10s11;s1;s2;s5;s5;s7;s7;s9;s11;s12;s3;s13;s13;s13;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28910.inp" -scrdir="/scratch/" chk=000205799.chk nprocshared=4 mem=3GB #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 000205799 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 13 14 14 14 8 13 10 14 4 7 22 26 27 6 7 15 16 8 9 17 18 10 11 19 12 12 20 21 23 24 25 28 29 30 1.3951 1.4553 1.3853 1.454 1.4517 1.5059 1.0394 1.0286 1.0274 1.501 1.5373 1.1111 1.1137 1.4075 1.4028 1.1123 1.1123 1.4115 1.3978 1.089 1.4019 1.396 1.0899 1.0883 1.0954 1.0932 1.0948 1.0965 1.0934 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 8 10 4 4 7 3 3 26 6 6 6 7 7 15 5 5 8 3 3 3 5 5 17 1 1 6 6 6 11 2 2 8 9 9 12 10 10 11 1 1 1 23 23 24 2 2 2 28 28 29 1 2 3 3 3 4 4 4 5 5 5 5 5 5 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 13 13 13 14 14 14 14 14 14 13 14 7 22 22 26 27 27 7 15 16 15 16 16 8 9 9 5 17 18 17 18 18 6 10 10 11 19 19 8 12 12 12 20 20 11 21 21 23 24 25 24 25 25 28 29 30 29 30 30 112.9352 115.2505 109.1391 105.8683 108.1472 106.461 107.8377 104.6995 110.7936 110.2098 109.7251 110.106 110.3775 105.5011 120.282 121.048 118.6699 108.8093 107.8024 113.084 110.187 110.2312 106.6718 118.1626 121.3617 120.3467 120.7753 119.4537 119.7706 123.927 115.5951 120.2848 120.7622 119.7111 119.5246 119.1428 119.2978 121.5593 110.2055 109.5986 102.2864 111.3683 111.6528 111.3633 111.1887 108.7934 102.104 111.193 111.7445 111.4509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 8 14 14 10 10 10 7 7 22 22 4 4 4 22 22 22 7 7 15 15 16 16 6 6 6 15 15 15 16 16 16 5 5 9 9 5 5 8 8 1 1 6 6 6 6 19 19 2 2 8 8 9 9 20 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 13 13 13 10 10 14 14 14 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 10 23 24 25 8 12 28 29 30 26 27 26 27 5 17 18 5 17 18 8 9 8 9 8 9 3 17 18 3 17 18 3 17 18 1 10 1 10 11 19 11 19 2 12 2 12 12 20 12 20 11 21 11 21 10 21 10 21 108.2696 -75.8455 57.8853 -65.0146 176.7372 -56.7962 128.2561 52.1946 -70.5895 171.5021 -174.2829 -62.3799 69.5242 -178.5728 -167.5514 72.9594 -44.7122 -52.8226 -172.3119 70.0166 -106.9067 73.2174 130.9782 -48.8977 15.2227 -164.6531 -176.1785 -58.1861 59.2828 -54.0028 63.9896 -178.5415 62.074 -179.9336 -62.4647 -3.4454 -179.3737 176.4334 0.505 -179.3703 0.3871 0.7519 -179.4907 8.2157 -177.0614 -175.9883 -1.2655 -1.2723 179.2575 178.9711 -0.4992 175.9008 -4.0454 0.7549 -179.1913 0.5029 -179.5521 179.9741 -0.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6280 LenP2D= 21033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.67D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00203 0.00349 0.00455 0.00665 0.00842 0.01351 0.01619 0.01733 0.02002 0.02053 0.02096 0.02099 0.02129 0.02137 0.02197 0.02988 0.03354 0.03621 0.04404 0.04531 0.05309 0.05523 0.09050 0.09448 0.10072 0.10104 0.10661 0.10698 0.12477 0.12963 0.13020 0.15608 0.15838 0.15875 0.15976 0.15996 0.16010 0.16105 0.16171 0.16267 0.16882 0.17244 0.21273 0.22047 0.22477 0.22892 0.23558 0.23792 0.24519 0.25194 0.25601 0.27352 0.30131 0.31094 0.31834 0.32315 0.32441 0.32543 0.32720 0.33661 0.34180 0.34271 0.34315 0.34361 0.34451 0.34815 0.34896 0.34995 0.35241 0.37992 0.40155 0.40503 0.41599 0.41888 0.42551 0.43022 0.44369 0.45568 0.45982 0.46744 0.48101 0.49807 0.57049 RFO step: Lambda=-5.42725980D-08. 1 2 0.00085937 0.00000066 0.00000059 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.68051 2.79983 2.67954 2.79980 2.70929 2.80124 1.94485 1.93540 1.95298 2.87048 2.92874 2.08861 2.09008 2.68571 2.67996 2.09176 2.11656 2.69249 2.66926 2.07203 2.66511 2.66867 2.06962 2.06861 2.08668 2.09216 2.08039 2.08840 2.09114 2.08022 2.00728 1.99456 2.02095 1.90597 1.95549 1.94484 2.00621 1.96808 1.96094 1.92235 1.91476 1.88311 1.89571 1.88509 2.10699 2.11075 2.06525 1.91905 1.89133 1.96103 1.91600 1.90681 1.86870 2.06285 2.11679 2.10215 2.11656 2.07248 2.09413 2.12139 2.06374 2.09743 2.09427 2.09693 2.09180 2.08885 2.06683 2.12740 1.93606 1.92122 1.83890 1.91476 1.93296 1.91885 1.93721 1.92074 1.84116 1.91659 1.92930 1.91770 2.10244 -1.09561 1.02364 -1.09891 3.11623 -1.16561 2.01382 1.01133 -1.11397 3.10150 -1.59666 0.66997 2.46007 -1.55648 -3.07220 1.11677 -0.94442 -0.87062 -2.96483 1.25716 -1.51158 1.60804 2.67177 -0.49180 0.59899 -2.56458 -3.11828 -1.03910 1.00518 -0.99589 1.08329 3.12757 1.04342 3.12260 -1.11631 -0.03534 -3.12097 3.12767 0.04204 -3.11156 0.02397 0.00857 -3.13909 0.03024 3.13327 3.11412 -0.06604 -0.03580 3.12646 3.11192 -0.00900 -3.14049 -0.01371 0.03841 -3.11800 0.01191 -3.11434 3.13289 0.00665 -0.00001 -0.00005 0.00005 -0.00005 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00005 -0.00006 0.00003 0.00002 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00007 0.00004 -0.00008 -0.00004 -0.00013 -0.00001 -0.00004 -0.00002 0.00001 0.00006 0.00002 -0.00005 0.00008 -0.00007 0.00000 0.00009 -0.00001 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00005 0.00003 0.00000 0.00008 -0.00020 -0.00007 0.00015 0.00003 0.00011 -0.00012 0.00014 -0.00020 0.00005 -0.00006 0.00006 0.00006 0.00011 -0.00018 0.00016 0.00002 0.00012 0.00000 -0.00003 -0.00004 0.00006 -0.00012 -0.00007 0.00009 -0.00002 -0.00001 0.00003 -0.00002 -0.00009 0.00009 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00008 -0.00005 0.00006 0.00002 0.00002 0.00006 0.00001 -0.00002 -0.00005 -0.00002 0.00045 0.00047 0.00042 0.00045 0.00047 -0.00026 -0.00042 0.00036 0.00033 0.00031 0.00003 0.00023 -0.00009 0.00011 -0.00028 -0.00031 -0.00014 -0.00010 -0.00013 0.00004 0.00012 -0.00009 0.00015 -0.00006 0.00003 -0.00019 -0.00021 -0.00015 -0.00029 -0.00024 -0.00019 -0.00032 -0.00005 0.00000 -0.00013 -0.00012 -0.00015 0.00009 0.00006 0.00018 0.00018 -0.00003 -0.00003 -0.00022 -0.00005 -0.00020 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00013 0.00018 -0.00003 0.00003 0.00006 0.00000 0.00006 0.00000 -0.00001 -0.00007 0.00010 -0.00005 0.00005 -0.00001 0.00000 0.00001 0.00002 0.00004 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00006 -0.00012 0.00000 0.00011 -0.00002 -0.00002 0.00000 -0.00004 -0.00003 0.00003 -0.00003 0.00001 0.00006 0.00005 -0.00004 -0.00001 0.00003 0.00010 0.00001 -0.00011 -0.00005 0.00002 0.00003 0.00000 -0.00003 0.00004 -0.00001 -0.00002 0.00000 -0.00005 0.00005 -0.00004 0.00000 0.00004 -0.00001 -0.00006 0.00007 0.00000 0.00002 0.00006 -0.00005 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00003 -0.00001 0.00035 0.00034 -0.00012 -0.00007 -0.00010 0.00018 0.00023 -0.00016 -0.00011 -0.00012 -0.00091 -0.00095 -0.00097 -0.00100 -0.00030 -0.00025 -0.00034 -0.00031 -0.00026 -0.00035 -0.00035 -0.00039 -0.00026 -0.00030 -0.00034 -0.00038 -0.00056 -0.00048 -0.00055 -0.00064 -0.00056 -0.00063 -0.00057 -0.00050 -0.00057 0.00002 0.00002 0.00005 0.00006 0.00001 0.00007 -0.00003 0.00003 -0.00003 -0.00008 -0.00003 -0.00009 0.00002 0.00004 -0.00004 -0.00002 0.00002 -0.00004 0.00007 0.00001 -0.00004 0.00003 -0.00007 0.00000 -0.00007 -0.00014 0.00014 -0.00013 0.00001 -0.00013 -0.00002 -0.00002 0.00000 0.00005 0.00007 0.00001 -0.00008 0.00007 -0.00007 0.00002 0.00008 -0.00004 0.00008 0.00002 0.00001 -0.00003 0.00000 0.00002 0.00004 0.00004 0.00000 0.00004 0.00004 0.00003 0.00007 -0.00025 -0.00020 0.00015 0.00014 0.00009 -0.00013 0.00014 -0.00024 0.00002 -0.00003 0.00002 0.00008 0.00017 -0.00013 0.00012 0.00001 0.00015 0.00010 -0.00003 -0.00015 0.00001 -0.00010 -0.00004 0.00009 -0.00005 0.00003 0.00001 -0.00004 -0.00009 0.00005 0.00005 -0.00004 0.00001 0.00003 0.00000 -0.00006 0.00006 0.00004 0.00003 -0.00001 -0.00010 0.00004 0.00000 0.00000 0.00007 0.00004 -0.00005 -0.00002 -0.00003 0.00080 0.00082 0.00030 0.00038 0.00036 -0.00008 -0.00019 0.00020 0.00022 0.00020 -0.00088 -0.00072 -0.00105 -0.00089 -0.00059 -0.00056 -0.00048 -0.00041 -0.00039 -0.00031 -0.00023 -0.00048 -0.00011 -0.00036 -0.00031 -0.00056 -0.00077 -0.00064 -0.00084 -0.00088 -0.00075 -0.00095 -0.00063 -0.00050 -0.00070 -0.00010 -0.00012 0.00014 0.00012 0.00019 0.00025 -0.00006 0.00000 -0.00025 -0.00013 -0.00023 -0.00012 -0.00001 0.00001 -0.00007 -0.00005 0.00015 0.00015 0.00005 0.00004 0.00002 0.00002 -0.00001 0.00000 2.68044 2.79969 2.67968 2.79967 2.70930 2.80110 1.94483 1.93538 1.95298 2.87053 2.92881 2.08862 2.09000 2.68578 2.67989 2.09177 2.11664 2.69245 2.66934 2.07205 2.66511 2.66864 2.06962 2.06863 2.08672 2.09220 2.08039 2.08844 2.09119 2.08024 2.00735 1.99431 2.02075 1.90612 1.95564 1.94492 2.00608 1.96823 1.96070 1.92237 1.91474 1.88314 1.89578 1.88526 2.10685 2.11087 2.06526 1.91920 1.89144 1.96101 1.91585 1.90682 1.86860 2.06281 2.11688 2.10210 2.11659 2.07249 2.09409 2.12130 2.06379 2.09748 2.09423 2.09694 2.09183 2.08885 2.06677 2.12747 1.93610 1.92125 1.83889 1.91466 1.93300 1.91885 1.93721 1.92081 1.84120 1.91653 1.92928 1.91768 2.10324 -1.09480 1.02394 -1.09853 3.11660 -1.16570 2.01363 1.01153 -1.11375 3.10170 -1.59755 0.66925 2.45901 -1.55737 -3.07279 1.11621 -0.94490 -0.87103 -2.96522 1.25685 -1.51181 1.60756 2.67166 -0.49216 0.59868 -2.56514 -3.11904 -1.03974 1.00434 -0.99677 1.08254 3.12661 1.04279 3.12210 -1.11701 -0.03544 -3.12109 3.12781 0.04216 -3.11137 0.02422 0.00851 -3.13909 0.03000 3.13314 3.11389 -0.06616 -0.03581 3.12647 3.11185 -0.00905 -3.14033 -0.01356 0.03846 -3.11795 0.01193 -3.11431 3.13289 0.00665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000015 0.003944 0.000859 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.339571e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 13 14 14 14 8 13 10 14 4 7 22 26 27 6 7 15 16 8 9 17 18 10 11 19 12 12 20 21 23 24 25 28 29 30 1.4185 1.4816 1.418 1.4816 1.4337 1.4824 1.0292 1.0242 1.0335 1.519 1.5498 1.1052 1.106 1.4212 1.4182 1.1069 1.12 1.4248 1.4125 1.0965 1.4103 1.4122 1.0952 1.0947 1.1042 1.1071 1.1009 1.1051 1.1066 1.1008 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 8 10 4 4 7 3 3 26 6 6 6 7 7 15 5 5 8 3 3 3 5 5 17 1 1 6 6 6 11 2 2 8 9 9 12 10 10 11 1 1 1 23 23 24 2 2 2 28 28 29 1 2 3 3 3 4 4 4 5 5 5 5 5 5 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 13 13 13 14 14 14 14 14 14 13 14 7 22 22 26 27 27 7 15 16 15 16 16 8 9 9 5 17 18 17 18 18 6 10 10 11 19 19 8 12 12 12 20 20 11 21 21 23 24 25 24 25 25 28 29 30 29 30 30 115.0089 114.2798 115.7918 109.2039 112.0416 111.431 114.9475 112.7629 112.3537 110.1425 109.7079 107.8945 108.6162 108.0078 120.7214 120.937 118.33 109.9534 108.3655 112.3589 109.7785 109.2521 107.0688 118.1927 121.283 120.4445 121.2701 118.7441 119.9849 121.5469 118.2437 120.1737 119.9926 120.1454 119.8514 119.6825 118.4206 121.8913 110.9279 110.0777 105.3615 109.7079 110.7507 109.9421 110.994 110.0505 105.4907 109.8123 110.5406 109.8762 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 8 8 8 14 14 10 10 10 7 7 22 22 4 4 4 22 22 22 7 7 15 15 16 16 6 6 6 15 15 15 16 16 16 5 5 9 9 5 5 8 8 1 1 6 6 6 6 19 19 2 2 8 8 9 9 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 13 13 13 10 10 14 14 14 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 10 23 24 25 8 12 28 29 30 26 27 26 27 5 17 18 5 17 18 8 9 8 9 8 9 3 17 18 3 17 18 3 17 18 1 10 1 10 11 19 11 19 2 12 2 12 12 20 12 20 11 21 11 21 10 21 10 120.4607 -62.774 58.6502 -62.9629 178.547 -66.7848 115.3835 57.9447 -63.8257 177.7029 -91.482 38.3866 140.9516 -89.1798 -176.0244 63.986 -54.1112 -49.8829 -169.8725 72.0302 -86.6072 92.1337 153.081 -28.1782 34.3197 -146.9394 -178.6642 -59.536 57.5926 -57.0605 62.0677 179.1963 59.7834 178.9116 -63.9598 -2.0246 -178.8181 179.2024 2.4089 -178.2794 1.3732 0.4908 -179.8565 1.7327 179.5232 178.4257 -3.7838 -2.0514 179.1329 178.3001 -0.5156 -179.9366 -0.7854 2.2008 -178.648 0.6824 -178.4383 179.5016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:14,13,11,9,12,5,7,6,10,8,4,3,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:30OONNCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s1s6;s6;s2s8;s9;s10s11;s1;s2;s5;s5;s7;s7;s9;s11;s12;s3;s13;s13;s13;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.915913 0.000000 4.768671 7.155091 0.000000 5.739251 8.009848 1.451726 0.000000 2.824586 4.990797 2.474637 3.746244 0.000000 2.404317 3.737382 3.811046 4.904787 1.500965 0.000000 3.764517 5.819134 1.505931 2.410162 1.537267 2.500867 0.000000 1.395089 2.468679 4.768983 5.769714 2.522779 1.407471 3.486610 0.000000 3.681231 4.175120 4.521794 5.524929 2.528411 1.402850 3.191638 2.417336 0.000000 2.447110 1.385348 6.066057 6.993222 3.821169 2.445569 4.687420 1.411517 2.793699 0.000000 4.187329 3.642761 5.856571 6.771573 3.814325 2.434832 4.453928 2.793557 1.397776 2.412460 0.000000 3.722410 2.358476 6.528581 7.430686 4.330668 2.829706 5.084360 2.439957 2.428683 1.401869 1.395959 0.000000 1.455335 3.217573 5.068154 5.715377 3.669040 3.358173 4.101990 2.376272 4.565423 3.119600 4.979419 4.400703 0.000000 2.953730 1.454024 7.626047 8.590322 5.412457 4.375136 6.451084 3.036025 5.037400 2.398313 4.686197 3.493620 3.415149 0.000000 3.677063 5.731794 2.674916 4.077676 1.111081 2.153981 2.184488 3.310302 2.772608 4.501091 4.116594 4.829496 4.688979 6.065239 0.000000 2.330367 4.970477 2.745737 3.998510 1.113709 2.149797 2.189939 2.609158 3.425733 4.011868 4.575648 4.820330 3.178097 5.129713 1.770951 0.000000 4.512376 6.139574 2.128183 2.746392 2.186413 2.745206 1.112262 3.918723 2.914599 4.910673 4.134567 5.000713 4.882138 6.943963 2.554816 3.112957 0.000000 3.503696 5.449157 2.195114 2.603870 2.187004 2.754619 1.112296 3.358217 3.560968 4.482219 4.614105 5.012580 3.453794 6.152765 3.108500 2.550788 1.784429 0.000000 4.557828 5.263605 4.291245 5.267261 2.733396 2.157813 3.148168 3.405386 1.088957 3.882571 2.156653 3.411060 5.430230 6.102468 2.654229 3.784702 2.591358 3.759112 0.000000 5.277146 4.509535 6.554496 7.408546 4.683950 3.418172 5.196686 3.883475 2.156833 3.400499 1.089945 2.153202 6.040597 5.587017 4.845556 5.536408 4.683845 5.419204 2.478694 0.000000 4.598111 2.551807 7.596089 8.453751 5.418840 3.917902 6.136498 3.420899 3.422745 2.154711 2.173327 1.088298 5.159936 3.700120 5.899195 5.884171 6.002428 6.009307 4.319393 2.502764 0.000000 4.475587 7.120833 1.039362 2.003225 2.600581 4.026972 2.079207 4.768891 4.981131 6.146019 6.296302 6.803454 4.752811 7.409901 2.856442 2.425160 2.979543 2.542716 4.909778 7.099105 7.880006 0.000000 2.102199 2.570926 5.976864 6.559958 4.457150 3.821195 4.868133 2.637228 4.820516 2.855029 4.930471 4.108539 1.095438 2.937536 5.475085 4.120600 5.498114 4.153826 5.781301 5.942611 4.679201 5.758853 0.000000 2.092927 3.926001 4.335503 4.799318 3.358803 3.266956 3.388883 2.681408 4.428959 3.574836 5.002211 4.662780 1.093182 4.378331 4.451973 3.018970 4.160320 2.563027 5.159108 6.015270 5.491968 4.117490 1.807675 0.000000 1.998641 3.950169 5.443153 6.075336 4.252715 4.191099 4.726167 3.243568 5.487097 4.020064 5.966963 5.364531 1.094756 3.777635 5.196351 3.511181 5.633758 4.122486 6.314245 7.043973 6.099869 4.930151 1.812033 1.807057 0.000000 6.523962 8.927338 2.002968 1.028633 4.468006 5.746824 3.285423 6.637295 6.372244 7.907337 7.666204 8.361708 6.538897 9.427774 4.627592 4.625570 3.612936 3.586988 6.038059 8.284358 9.401039 2.322276 7.438702 5.661329 6.788909 0.000000 6.216013 8.224351 2.019124 1.027415 4.063630 5.048532 2.607462 6.028804 5.417986 7.140757 6.611247 7.394804 6.214836 8.947035 4.339743 4.552292 2.505964 2.843514 5.029982 7.120701 8.378967 2.848879 6.958628 5.264643 6.712489 1.627885 0.000000 2.196602 2.113988 6.947523 7.933619 4.837649 4.056593 5.908255 2.730859 4.981768 2.646626 4.938286 3.944611 2.743592 1.096478 5.506716 4.370252 6.544960 5.627117 5.999716 5.938307 4.400013 6.617471 2.570128 3.778046 2.912502 8.713710 8.391146 0.000000 3.584469 2.081832 8.082870 9.157907 5.731094 4.646280 6.920329 3.471976 5.136226 2.743358 4.686951 3.546085 4.329944 1.093389 6.212675 5.511242 7.346955 6.774726 6.157246 5.489146 3.644173 7.892378 3.964930 5.260811 4.683135 9.969600 9.487104 1.806815 0.000000 3.751632 1.995224 8.465375 9.336542 6.359450 5.339549 7.291030 3.959220 5.994615 3.247088 5.553686 4.267060 3.857221 1.095001 7.078568 6.031387 7.800130 6.872351 7.074995 6.407265 4.285715 8.219476 3.165571 4.842781 4.097315 10.187425 9.706121 1.814082 1.808373 0.000000 1.1790165 0.3794017 0.3083215 -9.95041 -9.93969 -9.93156 -9.91840 -9.90920 -9.89888 -9.89615 -9.89501 -9.89410 -0.97847 -0.95808 -0.87801 -0.78129 -0.73126 -0.69445 -0.68308 -0.64806 -0.62026 -0.61251 -0.56560 -0.53166 -0.52417 -0.47229 -0.45255 -0.45226 -0.44471 -0.42104 -0.41496 -0.40970 -0.40533 -0.39816 -0.38625 -0.37647 -0.36748 -0.34899 -0.33988 -0.33408 -0.31932 -0.31284 -0.30534 -0.29436 -0.28134 -0.25928 -0.25260 -0.22076 -0.20754 -0.19501 -0.13223 -0.02980 -0.02702 0.03990 0.06179 0.06684 0.07537 0.08740 0.09701 0.11608 0.11839 0.12562 0.12945 0.13823 0.14403 0.14819 0.15558 0.16243 0.16304 0.17021 0.17361 0.17768 0.18649 0.20015 0.20474 0.21384 0.22172 0.22257 0.23583 0.25250 0.25728 0.26699 0.27317 0.27823 0.29325 0.30209 0.31443 0.32504 0.33445 0.33909 0.35202 0.36195 0.36672 0.38053 0.38880 0.40256 0.41431 0.41596 0.42795 0.43741 0.44515 0.44962 0.46775 0.47633 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9.277997 4.368044 4.725134 2.882089 3.408122 5.728744 7.868968 8.959975 2.810661 7.417578 5.697825 6.741479 0.000000 5.295137 7.666467 2.091281 1.033473 4.105712 5.119732 2.649884 5.623313 5.984960 6.842413 7.107117 7.489700 5.210622 8.342815 4.586569 4.318425 2.939424 2.502031 5.998059 7.875249 8.478277 2.583096 6.164111 4.383588 5.350926 1.713493 0.000000 2.445869 2.142349 6.898356 7.929679 4.940406 4.121107 5.853646 2.849462 5.001778 2.715522 4.949533 3.955487 2.981998 1.105135 5.749539 4.508988 6.495249 5.415177 6.009221 5.931852 4.382559 6.642238 2.713936 4.009836 3.261330 8.696011 7.726122 0.000000 3.799910 2.131629 8.025705 9.145798 5.767666 4.627989 6.849748 3.532528 5.033484 2.745758 4.554167 3.434788 4.446024 1.106586 6.390915 5.560198 7.294149 6.563870 6.037988 5.320381 3.496123 7.889868 3.962745 5.329378 4.950213 9.798435 9.012377 1.809656 0.000000 3.907876 2.068348 8.424865 9.354191 6.471790 5.424085 7.256566 4.067600 6.050952 3.331555 5.603228 4.312813 3.936997 1.100804 7.301684 6.188505 7.757409 6.701145 7.126402 6.442316 4.300189 8.264900 3.165731 4.881688 4.272084 10.086599 9.031808 1.812950 1.806823 0.000000 1.1167448 0.3815946 0.3070861 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= 167 168 168 168 168 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6281 LenP2D= 20987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.04D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -649.457361714324 -649.536690496518 -0.079328782194 -649.652798038258 -0.116107541740 -649.662319658685 -0.009521620428 -649.673469173897 -0.011149515211 -649.674046301930 -0.000577128033 -649.674059429933 -0.000013128003 -649.674064927676 -0.000005497742 -649.674161796355 -0.000096868680 -649.674161657942 0.000000138413 -649.674162016291 -0.000000358350 -649.674162062037 -0.000000045746 -649.674162067850 -0.000000005813 -649.674162068000 -0.000000000150 -649.674162068038 -0.000000000037 -649.674162068033 0.000000000005 -649.674162068 16 6.471483297670e+02 -3.340773391618e+03 1.131752664505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.08974324e-01 -2.22335228e-01 -7.13890026e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000775857 -0.003369254 -0.009162435 -0.002594713 -0.005001242 0.008881149 -0.025743530 0.008941342 -0.015722836 0.018229440 -0.010550252 0.018680855 0.004399439 -0.003475482 -0.011032468 -0.000783537 -0.000474859 -0.004763480 0.012580786 -0.000148790 -0.007492840 -0.000066995 0.010235396 -0.004540718 0.005332304 0.004595768 0.000699099 0.000125791 0.009435699 0.007323305 -0.000615056 0.012759163 0.003046255 -0.000547229 0.001642734 0.001624837 -0.000840007 -0.008416775 -0.006954541 -0.007061430 -0.007897349 0.004523736 0.001773338 0.000487989 0.004702791 0.000879912 0.003325668 0.004636796 0.000132879 -0.001828241 -0.001704163 0.001477760 -0.003298175 0.000797713 0.004067735 0.002916989 -0.000989502 -0.000490462 0.003981761 0.000631167 -0.003829577 -0.000392671 0.001229419 -0.001368727 0.002084465 0.003158823 -0.003840994 -0.002083195 0.006017516 0.005833420 -0.001088112 0.006916954 0.000768697 -0.008044513 0.005759110 0.004737923 -0.003763647 -0.002185658 -0.003060960 0.005835768 0.004030404 0.000718727 -0.002711912 -0.004112705 -0.004319629 0.001718300 -0.007997505 -0.005119447 -0.005416571 -0.006001077 0.025743530 0.006517153 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -649.692087146314 -649.692152730566 -0.000065584252 -649.692152551523 0.000000179043 -649.692124440866 0.000028110657 -649.692124366629 0.000000074237 -649.692124692028 -0.000000325399 -649.692124766149 -0.000000074121 -649.692124772798 -0.000000006649 -649.692124772879 -0.000000000081 -649.692124772888 -0.000000000009 -649.692124772895 -0.000000000007 -649.692124773 11 6.465134781732e+02 -3.324694451586e+03 1.124082910273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782343 -18.779706 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6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13232 0.85943 0.93866 0.91865 1.34822 0.97524 1.10362 0.47540 0.19517 0.35813 1.13234 0.85942 0.94027 0.91812 1.15415 1.17618 1.09398 0.34185 0.34311 0.35013 1.15942 0.83098 0.84224 0.76027 0.91378 1.15276 0.93976 0.14105 0.35481 0.17366 1.15936 0.83117 0.84151 0.74916 1.00782 1.05331 0.98327 0.31515 0.34983 0.27262 1.17423 0.81418 0.72009 0.69835 0.86010 0.94124 0.88390 0.09025 0.21411 0.14901 1.17439 0.81389 0.75370 0.42001 0.88206 0.91347 0.78801 -0.14244 -0.18598 0.17245 1.17440 0.81418 0.73803 0.61164 0.80554 0.92263 0.88160 0.06109 0.24552 0.15213 1.17441 0.81380 0.76203 0.37866 0.92158 0.76955 0.85001 0.07917 0.01851 0.20745 1.17438 0.81404 0.75020 0.56006 0.90876 0.91468 0.79187 0.16795 0.10399 0.23738 1.17442 0.81390 0.76490 0.34169 0.82589 0.87051 0.84226 0.03621 -0.07972 0.19224 1.17440 0.81415 0.75336 0.52195 0.89289 0.93371 0.78290 -0.00571 0.13602 0.21724 1.17437 0.81405 0.75049 0.56327 0.92460 0.89867 0.79692 0.14854 0.05724 0.24112 1.17438 0.81430 0.74673 0.69634 0.98038 0.85044 0.79471 0.20209 0.14875 0.11859 1.17438 0.81432 0.74649 0.69521 0.93317 0.90618 0.78620 0.17721 0.18065 0.11569 0.51130 0.26231 0.50981 0.26318 0.51578 0.25589 0.51367 0.29586 0.51577 0.24270 0.51571 0.25755 0.51140 0.23765 0.50540 0.22364 0.50898 0.23080 0.51329 0.27314 0.51421 0.25729 0.50168 0.20529 0.50149 0.24437 0.50988 0.23826 0.51276 0.26415 0.51416 0.25733 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.304851 -0.309554 -0.268734 -0.563199 -0.545451 0.410425 -0.406757 0.024835 -0.423320 0.217709 -0.220912 -0.369287 -0.526711 -0.529491 0.226393 0.227011 0.228322 0.190471 0.241524 0.226732 0.250954 0.270962 0.260217 0.213573 0.228499 0.293027 0.254143 0.251862 0.223097 0.228511 0.00000 -4.93121036e-01 -2.39378515e-01 3.74172481e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2534 -0.6084 0.9511 1.6869 -90.1057 -75.4366 -84.6724 3.9104 9.8008 -0.5130 -6.7008 7.9683 -1.2675 3.9104 9.8008 -0.5130 -93.7713 12.5083 1.9618 -17.2444 19.4238 22.0645 10.7117 -3.3927 9.1327 -7.9111 -3578.8233 -1029.2292 -280.5732 245.6383 273.5423 66.4398 6.6671 33.7454 4.1375 -723.7758 -551.9648 -240.0390 29.7718 -3.1834 1.3079 0 -649.6921248 3.935E-9 2.359E-5 -4.9818694,5.9242392,-0.9423699,2.9073114,7.2866184,-0.3813942 C01 [X(C10H16N2O2)] -0.493121 -0.2393785 0.3741725 @ -0.000005089 -0.000026468 0.000036084 -0.000053619 -0.000069545 -0.000007569 -0.000021859 -0.000054408 0.000008815 -0.000005650 0.000055205 0.000027179 0.000015080 -0.000022831 -0.000046866 -0.000005432 0.000041539 -0.000005109 0.000057274 -0.000005795 0.000006325 -0.000015542 -0.000035831 0.000006130 0.000023763 -0.000039920 -0.000010616 0.000045604 0.000039469 -0.000026541 -0.000033037 0.000014505 0.000014931 0.000017903 0.000020808 -0.000011312 -0.000000725 0.000031259 -0.000065994 0.000035147 0.000028698 0.000041577 0.000003717 0.000010926 0.000012478 -0.000004694 0.000009447 0.000021956 -0.000012523 0.000005356 0.000003754 -0.000000643 -0.000010753 0.000013119 0.000006356 0.000005353 -0.000005878 0.000001271 0.000002245 -0.000007156 -0.000012164 -0.000007345 -0.000004079 0.000004995 0.000014919 0.000000433 -0.000021964 0.000003788 0.000011689 0.000003925 0.000006776 0.000021828 -0.000000803 0.000000693 0.000000155 0.000005787 -0.000014384 -0.000005256 -0.000025656 -0.000006780 0.000005151 0.000012901 -0.000003540 -0.000010056 -0.000007268 0.000009548 -0.000022460 -0.000007053 -0.000002934 -0.000002710 180.11919999999992 AuxInfo=1/0/N:14,13,11,9,12,5,7,6,10,8,4,3,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:30OONNCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s1s6;s6;s2s8;s9;s10s11;s1;s2;s5;s5;s7;s7;s9;s11;s12;s3;s13;s13;s13;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000205799 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:14,13,11,9,12,5,7,6,10,8,4,3,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:30OONNCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s1s6;s6;s2s8;s9;s10s11;s1;s2;s5;s5;s7;s7;s9;s11;s12;s3;s13;s13;s13;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20829.inp" -scrdir="/scratch/" chk=000205799-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000205799 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000030 0.052905 0.016735 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.698352e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 904.4059221844 172 400 172 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:14,13,11,9,12,5,7,6,10,8,4,3,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:30OONNCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s1s6;s6;s2s8;s9;s10s11;s1;s2;s5;s5;s7;s7;s9;s11;s12;s3;s13;s13;s13;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.903467 0.000000 4.532479 7.053057 0.000000 5.499480 7.964450 1.433693 0.000000 2.868247 5.036447 2.483406 3.805786 0.000000 2.436538 3.775611 3.842354 5.014322 1.518993 0.000000 3.482225 5.721280 1.482350 2.470270 1.549823 2.549506 0.000000 1.418465 2.480866 4.677201 5.731490 2.555958 1.421217 3.372565 0.000000 3.726099 4.234337 4.696130 5.809207 2.556067 1.418173 3.422781 2.438034 0.000000 2.478108 1.417953 6.021162 7.016308 3.865605 2.470230 4.640819 1.424805 2.816716 0.000000 4.244444 3.723259 6.013748 7.048928 3.859791 2.466985 4.652051 2.826165 1.412514 2.440450 0.000000 3.761659 2.427394 6.582222 7.583526 4.373883 2.854946 5.157967 2.457442 2.446184 1.410314 1.412201 0.000000 1.481604 3.063630 5.043377 5.680936 3.927761 3.529190 4.018728 2.446250 4.714196 3.089333 5.064728 4.396440 0.000000 3.121768 1.481589 7.564049 8.577866 5.487597 4.412442 6.383643 3.113350 5.032416 2.435854 4.668519 3.473726 3.497635 0.000000 3.881592 5.862707 2.681671 4.057681 1.105247 2.164523 2.162445 3.424063 2.690916 4.602419 4.086607 4.868182 5.019823 6.266118 0.000000 2.517378 5.064845 2.715177 4.046834 1.106021 2.159565 2.172471 2.707317 3.399519 4.096837 4.585907 4.864310 3.672976 5.242072 1.789042 0.000000 4.210338 6.026171 2.111064 2.758085 2.188198 2.799149 1.106911 3.783906 3.226930 4.849122 4.393777 5.091081 4.667859 6.876234 2.508080 3.090878 0.000000 2.984254 5.227857 2.171407 2.753864 2.191150 2.780939 1.120035 3.129314 3.822358 4.347470 4.840522 5.062436 3.149972 5.940529 3.090352 2.531106 1.790957 0.000000 4.602984 5.330557 4.569282 5.668291 2.747812 2.170033 3.499598 3.429052 1.096471 3.913020 2.178421 3.439475 5.612595 6.091502 2.466389 3.713021 3.113650 4.161561 0.000000 5.339578 4.600939 6.776991 7.772199 4.733896 3.456116 5.464161 3.921320 2.179089 3.432779 1.095196 2.175648 6.127784 5.552579 4.785520 5.533755 5.045968 5.740152 2.510519 0.000000 4.633062 2.618072 7.656352 8.618426 5.468182 3.949243 6.217385 3.438613 3.450420 2.157960 2.196814 1.094659 5.108426 3.650021 5.946256 5.932877 6.104288 6.064996 4.360969 2.535744 0.000000 4.375375 7.108440 1.029170 2.021225 2.643704 4.089866 2.097999 4.767683 5.123257 6.176914 6.440511 6.890740 4.952961 7.425210 2.888427 2.439942 2.983842 2.576560 5.092687 7.279045 7.972500 0.000000 2.140843 2.364594 6.044051 6.672119 4.729110 4.018923 4.904727 2.732343 5.002325 2.827429 5.043481 4.114963 1.104222 2.924856 5.790655 4.566641 5.415392 4.052284 5.999802 6.056903 4.620553 6.014483 0.000000 2.132393 3.702833 4.517917 4.959450 3.784912 3.518438 3.471118 2.752579 4.627926 3.484211 5.071836 4.595628 1.107126 4.421787 4.881477 3.750622 3.995500 2.455007 5.423385 6.083480 5.352755 4.601976 1.808191 0.000000 2.066713 3.879937 5.285933 5.846177 4.471626 4.346319 4.520660 3.337425 5.632914 4.055965 6.076350 5.412543 1.100896 3.976281 5.545269 3.978320 5.318439 3.639349 6.481539 7.154945 6.111985 5.008967 1.814576 1.808068 0.000000 6.264472 8.571336 2.043871 1.024170 4.300098 5.449848 2.961874 6.315025 6.028761 7.535575 7.263050 7.941362 6.478608 9.277997 4.368044 4.725134 2.882089 3.408122 5.728744 7.868968 8.959975 2.810661 7.417578 5.697825 6.741479 0.000000 5.295137 7.666468 2.091281 1.033473 4.105712 5.119733 2.649884 5.623314 5.984960 6.842413 7.107117 7.489700 5.210623 8.342816 4.586570 4.318426 2.939424 2.502031 5.998059 7.875249 8.478278 2.583097 6.164112 4.383588 5.350926 1.713493 0.000000 2.445870 2.142349 6.898356 7.929679 4.940406 4.121107 5.853646 2.849462 5.001778 2.715522 4.949534 3.955487 2.981998 1.105135 5.749539 4.508987 6.495249 5.415177 6.009221 5.931851 4.382559 6.642238 2.713936 4.009836 3.261331 8.696012 7.726123 0.000000 3.799910 2.131628 8.025705 9.145798 5.767666 4.627988 6.849748 3.532528 5.033484 2.745757 4.554168 3.434788 4.446024 1.106586 6.390915 5.560198 7.294149 6.563870 6.037989 5.320381 3.496123 7.889868 3.962745 5.329379 4.950213 9.798435 9.012377 1.809655 0.000000 3.907877 2.068348 8.424865 9.354192 6.471791 5.424085 7.256567 4.067600 6.050953 3.331555 5.603229 4.312813 3.936998 1.100804 7.301684 6.188505 7.757410 6.701146 7.126403 6.442315 4.300190 8.264900 3.165732 4.881690 4.272085 10.086600 9.031809 1.812950 1.806822 0.000000 C10H16N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:14,13,11,9,12,5,7,6,10,8,4,3,2,1/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:30OONNCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s1s6;s6;s2s8;s9;s10s11;s1;s2;s5;s5;s7;s7;s9;s11;s12;s3;s13;s13;s13;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1167448 0.3815946 0.3070861 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6281 LenP2D= 20987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.04D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -649.482840135157 -649.541836429684 -0.058996294526 -649.666113834091 -0.124277404408 -649.679119847185 -0.013006013093 -649.691401972275 -0.012282125090 -649.692065947521 -0.000663975246 -649.692086137823 -0.000020190301 -649.692092834201 -0.000006696378 -649.692120568713 -0.000027734513 -649.692120797966 -0.000000229253 -649.692120826596 -0.000000028630 -649.692120894830 -0.000000068234 -649.692120904770 -0.000000009940 -649.692120904892 -0.000000000122 -649.692120904914 -0.000000000022 -649.692120904915 -0.000000000001 -649.692120905 16 6.465135346979e+02 -3.324694577488e+03 1.124082999701e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282477. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.78D-15 1.08D-09 XBig12= 2.39D+02 8.55D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.78D-15 1.08D-09 XBig12= 6.05D+01 1.96D+00. 90 vectors produced by pass 2 Test12= 6.78D-15 1.08D-09 XBig12= 2.37D-01 4.43D-02. 90 vectors produced by pass 3 Test12= 6.78D-15 1.08D-09 XBig12= 6.67D-05 5.00D-04. 48 vectors produced by pass 4 Test12= 6.78D-15 1.08D-09 XBig12= 8.61D-09 1.17D-05. 3 vectors produced by pass 5 Test12= 6.78D-15 1.08D-09 XBig12= 8.36D-13 5.94D-08. 2 vectors produced by pass 6 Test12= 6.78D-15 1.08D-09 XBig12= 5.94D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 413 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.395 -0.318 143.765 -5.654 -2.252 87.140 258.951 -5.569 263.835 -29.543 -9.614 148.927 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1367.700S 2017-11-15T15:43:20.000+01:00 -18.78234 -18.77971 -14.00091 -13.99327 -9.95847 -9.95796 -9.94172 -9.94000 -9.91888 -9.91645 -9.90613 -9.90485 -9.90342 -9.89738 -0.96314 -0.94253 -0.87029 -0.77716 -0.72664 -0.69030 -0.67928 -0.64277 -0.62120 -0.61242 -0.56358 -0.53263 -0.52355 -0.46905 -0.45297 -0.44682 -0.43912 -0.42495 -0.41735 -0.40906 -0.40640 -0.40089 -0.38652 -0.37906 -0.37238 -0.36276 -0.34353 -0.33036 -0.32185 -0.31602 -0.30359 -0.29333 -0.28245 -0.25105 -0.22582 -0.20682 -0.20032 -0.18406 -0.17458 -0.03551 -0.03487 0.02939 0.05521 0.06437 0.07473 0.08367 0.09858 0.11116 0.11669 0.11971 0.13109 0.14010 0.14569 0.15061 0.15332 0.15795 0.16302 0.16593 0.17337 0.17649 0.18290 0.18462 0.19499 0.20869 0.21156 0.21828 0.23345 0.24848 0.25658 0.26067 0.26856 0.27306 0.29208 0.29523 0.30361 0.31734 0.32099 0.32931 0.35093 0.35448 0.36511 0.37298 0.37906 0.38801 0.40215 0.41114 0.41896 0.43176 0.43835 0.44635 0.46175 0.47089 0.48606 0.49365 0.51164 0.51441 0.53746 0.55883 0.56263 0.57841 0.59794 0.61588 0.62199 0.64723 0.65769 0.71195 0.72709 0.74765 0.76045 0.79923 0.82271 0.83925 0.85574 0.88759 0.89840 0.91404 0.93041 0.94209 0.94980 0.96468 0.96845 0.98806 1.00148 1.02030 1.04059 1.07248 1.08769 1.10617 1.12099 1.13041 1.13425 1.14237 1.15590 1.17620 1.19560 1.22101 1.24498 1.26760 1.29896 1.36204 1.44548 1.51636 1.72838 1.75413 22.31025 22.51350 22.53419 22.54893 22.58180 22.59382 22.65542 22.67845 22.69471 22.78838 31.41955 31.48925 41.55176 41.56681 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.304839 -0.309555 -0.268734 -0.563197 -0.545499 0.410501 -0.406748 0.024887 -0.423374 0.217657 -0.220907 -0.369300 -0.526755 -0.529512 0.226396 0.227040 0.228325 0.190469 0.241534 0.226725 0.250958 0.270966 0.260218 0.213576 0.228515 0.293025 0.254140 0.251873 0.223104 0.228512 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C C C C C -0.304839 -0.309555 0.002232 -0.016033 -0.092063 0.410501 0.012046 0.024887 -0.181840 0.217657 0.005819 -0.118341 0.175553 0.173977 0.00000 4.88532944e-01 -2.64766005e-01 -3.63086973e-01 1.63394985e+02 -3.18455172e-01 1.43765320e+02 -5.65441725e+00 -2.25218923e+00 8.71402374e+01 -5.9979 -0.0001 0.0004 0.0004 1.0986 7.5164 27.7877 55.2154 79.3610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6985 55.2034 79.3361 91.0820 110.7011 112.4084 120.5333 157.7999 171.0285 182.0741 217.7576 244.3977 268.3435 295.2616 349.6479 372.8754 398.2961 433.3384 454.6792 523.7258 550.2985 566.5093 602.5595 623.3832 667.8206 735.6049 753.8597 780.7666 797.4227 808.0029 895.9682 902.6860 950.4692 968.7227 982.2631 1027.0875 1032.1136 1068.6554 1093.9758 1113.1106 1114.7552 1131.7950 1147.2316 1153.9460 1164.9508 1172.1530 1179.1846 1232.5619 1243.9959 1263.3149 1283.2714 1288.6277 1352.2165 1365.6350 1415.7678 1428.5539 1444.9244 1455.7625 1457.2052 1460.0150 1461.1716 1468.0367 1478.1186 1484.1878 1490.0822 1588.5830 1595.0341 1662.2753 2859.8195 2967.1752 2970.9526 3000.5099 3011.8264 3064.8551 3066.0077 3067.3432 3118.4369 3119.1442 3124.8916 3146.1589 3167.6114 3346.4256 3431.4450 3539.5085 3.8863 4.4650 2.0028 2.7664 3.0528 3.2263 2.7042 1.1101 1.1240 2.4917 3.7646 5.1300 4.3338 3.0652 4.7469 2.8808 1.5378 2.8989 3.7246 4.7960 5.2471 3.6151 3.2772 2.3671 3.5716 1.3178 2.0532 2.7313 1.5843 1.9435 5.2359 1.4166 8.9622 1.3298 3.5521 2.3878 3.0331 2.3177 2.1156 1.2376 1.2413 2.9354 1.5274 1.3571 1.8194 1.6261 1.2901 1.9222 1.5252 1.6792 1.3624 1.3839 1.3960 6.6328 1.3582 1.2870 1.9028 1.1063 1.1326 1.0753 2.0448 1.1669 1.0704 1.0726 1.0583 7.0763 6.8060 1.0660 1.0700 1.0320 1.0310 1.0611 1.0856 1.1031 1.1029 1.1032 1.1033 1.1026 1.0875 1.0915 1.0985 1.0494 1.0757 1.0917 0.0016 0.0080 0.0074 0.0135 0.0220 0.0240 0.0231 0.0163 0.0194 0.0487 0.1052 0.1805 0.1839 0.1574 0.3419 0.2360 0.1437 0.3207 0.4537 0.7751 0.9362 0.6836 0.7011 0.5420 0.9385 0.4201 0.6875 0.9810 0.5936 0.7476 2.4764 0.6801 4.7702 0.7352 2.0193 1.4841 1.9036 1.5595 1.4918 0.9034 0.9088 2.2154 1.1844 1.0647 1.4547 1.3164 1.0569 1.7206 1.3906 1.5790 1.3219 1.3540 1.5039 7.2881 1.6040 1.5474 2.3407 1.3813 1.4170 1.3505 2.5721 1.4817 1.3779 1.3920 1.3845 10.5215 10.2019 1.7355 5.1560 5.3531 5.3617 5.6284 5.8018 6.1049 6.1082 6.1156 6.3213 6.3202 6.2569 6.3654 6.4942 6.9239 7.4629 8.0582 0.3853 0.5366 6.6488 7.4177 0.1152 1.3387 6.7733 0.3455 0.6569 9.9101 5.1405 4.0770 2.9609 14.4570 0.3228 6.8096 12.6961 25.4183 2.0311 7.1914 1.1212 7.4120 59.8767 172.1670 50.0762 83.8803 25.2914 19.3927 6.0826 30.7222 14.4462 0.6147 48.1277 1.9359 61.8301 28.7577 5.1956 26.6729 21.9582 8.2867 4.5440 16.1826 7.9594 0.9638 21.5369 14.9241 5.7550 47.1157 32.6622 19.5999 13.9473 1.8412 6.6884 6.3324 11.4480 8.8355 86.3848 23.7341 1.1823 1.5646 12.2259 17.4822 7.8623 9.3782 12.5985 17.9440 3.2701 21.3106 103.1314 81.0716 58.4262 22.3715 28.3561 30.3730 27.8438 19.2815 18.6075 25.7450 6.8275 15.6207 15.1092 23.5111 2.5611 1.0413 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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