Gaussian 09 GINC-KIMIK2025 CBGUSER 000027979 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 142.09109999999998 0 1 AuxInfo=1/0/N:11,6,7,10,5,8,4,9,3,2,1/E:(2,3)/CRV:1.3,4.3,8.3,10.1/rA:26OO1NCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s1s3;s2s3;s9;s10;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s3;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-694.inp" -scrdir="/scratch/" chk=000027979.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000027979 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 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 5 8 9 8 9 23 5 6 7 12 13 14 15 16 17 18 19 20 21 22 10 11 24 25 26 1.4211 1.4227 1.2268 1.4483 1.3847 1.0159 1.5312 1.5302 1.5271 1.0975 1.0968 1.0971 1.0949 1.0952 1.0954 1.0952 1.0951 1.0953 1.0952 1.0945 1.4869 1.3366 1.0845 1.0851 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 8 9 5 5 5 6 6 7 1 1 1 4 4 13 4 4 4 15 15 16 4 4 4 18 18 19 1 1 1 3 3 21 2 2 3 9 9 11 10 10 25 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 8 9 23 23 6 7 12 7 12 12 4 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 21 22 21 22 22 3 10 10 11 24 24 25 26 26 111.5143 122.4322 117.4535 120.1034 111.3614 110.4165 108.5155 110.3323 107.3714 108.7409 109.9116 109.0224 109.5489 109.7782 110.1661 108.384 111.2019 110.7168 111.2213 107.5458 108.0274 107.9771 110.8105 110.8028 111.3211 107.7269 108.0016 108.0389 108.6129 110.4767 110.2278 109.4963 107.704 110.26 125.5474 122.5901 111.8623 120.3987 119.3264 120.2749 119.9759 122.6075 117.4166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 5 9 9 9 23 23 23 8 8 23 23 6 6 6 7 7 7 12 12 12 5 5 5 7 7 7 12 12 12 5 5 5 6 6 6 12 12 12 2 2 3 3 9 9 24 24 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 10 10 10 10 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 4 13 14 3 21 22 1 21 22 1 21 22 2 10 2 10 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 11 24 11 24 25 26 25 26 -179.3158 60.3152 -58.1371 177.9337 57.8223 -64.2866 -89.5959 31.1229 151.0318 89.2041 -150.0771 -30.1682 -0.0045 -179.8255 -178.7736 1.4054 60.8648 -179.2247 -59.9429 -176.2001 -56.2896 62.9922 -57.1093 62.8012 -177.917 -60.6333 179.8671 59.8119 176.3834 56.8838 -63.1714 58.0285 -61.4712 178.4736 178.235 58.7073 -61.5498 -58.2318 -177.7595 61.9834 59.2811 -60.2466 179.4963 0.211 -179.7998 -179.9618 0.0274 179.9946 0.0001 0.0055 -179.9891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 156 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4272 LenP2D= 14390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.84D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00221 0.00366 0.00419 0.00537 0.00931 0.01236 0.01404 0.01854 0.01962 0.02906 0.02931 0.03595 0.04662 0.04922 0.05005 0.05421 0.05493 0.05511 0.05587 0.05636 0.05789 0.06886 0.07452 0.11041 0.11345 0.13569 0.13623 0.14538 0.15741 0.15808 0.15993 0.16001 0.16006 0.16019 0.16057 0.16104 0.16140 0.16617 0.16905 0.21522 0.21912 0.22071 0.23304 0.23914 0.25126 0.26481 0.29460 0.29713 0.30034 0.32334 0.33830 0.33976 0.34026 0.34129 0.34201 0.34220 0.34240 0.34257 0.34269 0.34421 0.34910 0.35345 0.35468 0.35676 0.37463 0.40295 0.42738 0.45108 0.48578 0.59052 0.80460 RFO step: Lambda=-7.55613004D-09. 1 2 3 0.00257352 0.00000262 0.00000000 0.00000154 0.00000001 0.00000001 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 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 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 2.78268 2.78254 2.39634 2.72833 2.64387 1.93022 2.90676 2.91994 2.92344 2.09558 2.10582 2.10554 2.08464 2.08935 2.09306 2.08833 2.09105 2.09248 2.09283 2.10212 2.83229 2.56391 2.07710 2.06905 2.07179 1.95502 2.13668 2.05326 2.07852 1.93863 1.91755 1.86613 1.94740 1.89399 1.89773 1.88637 1.91636 1.91892 1.92820 1.92499 1.88919 1.93041 1.93582 1.93029 1.89675 1.88694 1.88210 1.92895 1.95131 1.93630 1.88261 1.87684 1.88518 1.88782 1.94120 1.90331 1.87653 1.93304 1.92179 2.13581 2.15671 1.99049 2.11359 2.06093 2.10866 2.12889 2.08722 2.06707 -3.10970 1.06905 -1.00765 -3.13547 1.09076 -1.03196 -1.87756 0.22037 2.32077 1.07864 -3.10661 -1.00622 -0.11871 3.04229 -3.07233 0.08867 1.10670 -3.07945 -0.99155 -3.01333 -0.91629 1.17161 -0.95680 1.14024 -3.05505 -0.94808 -3.05395 1.14185 -3.09415 1.08317 -1.00422 1.09849 -1.00738 -3.09476 3.13043 1.03311 -1.07250 -0.99472 -3.09203 1.08554 1.09362 -1.00369 -3.10931 0.00801 -3.13913 3.12993 -0.01721 3.13499 -0.00392 -0.00090 -3.13981 -0.00001 0.00001 -0.00002 -0.00001 0.00002 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00006 -0.00005 -0.00001 -0.00002 0.00005 -0.00005 0.00002 0.00001 -0.00001 -0.00006 -0.00005 0.00009 0.00004 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00005 0.00002 -0.00004 0.00001 0.00006 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00009 -0.00007 -0.00007 0.00254 0.00255 0.00256 -0.00040 -0.00041 -0.00035 -0.00042 -0.00042 -0.00037 -0.00002 -0.00002 0.00000 0.00000 0.00064 0.00056 0.00057 0.00068 0.00061 0.00061 0.00067 0.00060 0.00060 0.00054 0.00058 0.00058 0.00047 0.00052 0.00052 0.00047 0.00051 0.00051 0.00045 0.00045 0.00042 0.00047 0.00047 0.00044 0.00049 0.00048 0.00046 0.00007 0.00005 0.00007 0.00005 -0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00004 0.00002 -0.00006 0.00002 0.00001 0.00000 0.00001 0.00006 -0.00002 0.00004 -0.00004 -0.00004 0.00000 0.00001 -0.00003 -0.00002 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00004 -0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00018 0.00021 0.00020 -0.00007 -0.00012 -0.00012 0.00023 0.00024 0.00026 -0.00007 -0.00005 -0.00004 -0.00011 -0.00011 0.00019 0.00019 0.00020 0.00019 0.00014 0.00018 0.00018 0.00012 0.00018 0.00017 0.00011 -0.00007 -0.00010 -0.00008 -0.00001 -0.00004 -0.00003 -0.00003 -0.00006 -0.00005 0.00006 0.00005 0.00006 0.00005 0.00004 0.00005 0.00006 0.00006 0.00007 0.00007 0.00013 0.00007 0.00013 0.00007 -0.00002 0.00000 -0.00009 -0.00001 0.00007 -0.00004 -0.00003 0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 -0.00004 -0.00005 0.00000 -0.00001 -0.00003 0.00003 0.00001 0.00001 0.00000 -0.00007 0.00013 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00004 0.00000 -0.00005 0.00006 0.00002 0.00002 0.00002 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00010 0.00014 0.00013 0.00247 0.00243 0.00244 -0.00018 -0.00017 -0.00010 -0.00048 -0.00047 -0.00041 -0.00013 -0.00013 0.00018 0.00018 0.00084 0.00076 0.00071 0.00086 0.00078 0.00073 0.00085 0.00077 0.00071 0.00047 0.00048 0.00049 0.00047 0.00047 0.00049 0.00044 0.00045 0.00046 0.00051 0.00050 0.00048 0.00052 0.00051 0.00049 0.00055 0.00054 0.00052 0.00014 0.00018 0.00014 0.00018 0.00003 -0.00003 0.00000 -0.00007 2.78267 2.78261 2.39630 2.72829 2.64391 1.93023 2.90675 2.91994 2.92344 2.09558 2.10582 2.10555 2.08464 2.08935 2.09306 2.08833 2.09104 2.09248 2.09282 2.10213 2.83230 2.56391 2.07709 2.06906 2.07179 1.95496 2.13672 2.05322 2.07847 1.93863 1.91754 1.86610 1.94742 1.89400 1.89774 1.88637 1.91630 1.91904 1.92819 1.92495 1.88917 1.93039 1.93581 1.93029 1.89676 1.88697 1.88209 1.92894 1.95133 1.93632 1.88261 1.87682 1.88516 1.88778 1.94120 1.90325 1.87659 1.93306 1.92181 2.13583 2.15674 1.99044 2.11358 2.06093 2.10866 2.12890 2.08723 2.06705 -3.10960 1.06919 -1.00752 -3.13300 1.09318 -1.02952 -1.87774 0.22021 2.32067 1.07815 -3.10709 -1.00662 -0.11884 3.04217 -3.07215 0.08886 1.10754 -3.07869 -0.99084 -3.01246 -0.91551 1.17234 -0.95595 1.14100 -3.05433 -0.94761 -3.05347 1.14234 -3.09368 1.08364 -1.00373 1.09893 -1.00693 -3.09430 3.13093 1.03361 -1.07202 -0.99420 -3.09152 1.08603 1.09416 -1.00316 -3.10879 0.00815 -3.13895 3.13007 -0.01704 3.13502 -0.00395 -0.00091 -3.13988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.009066 0.002573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.850617e-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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 5 8 9 8 9 23 5 6 7 12 13 14 15 16 17 18 19 20 21 22 10 11 24 25 26 1.4725 1.4725 1.2681 1.4438 1.3991 1.0214 1.5382 1.5452 1.547 1.1089 1.1143 1.1142 1.1031 1.1056 1.1076 1.1051 1.1065 1.1073 1.1075 1.1124 1.4988 1.3568 1.0992 1.0949 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 8 8 9 5 5 5 6 6 7 1 1 1 4 4 13 4 4 4 15 15 16 4 4 4 18 18 19 1 1 1 3 3 21 2 2 3 9 9 11 10 10 25 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 8 9 23 23 6 7 12 7 12 12 4 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 21 22 21 22 22 3 10 10 11 24 24 25 26 26 112.0145 122.4227 117.643 119.0906 111.0751 109.8678 106.9214 111.5775 108.5176 108.7321 108.0812 109.7994 109.9459 110.4777 110.2937 108.2427 110.6044 110.9143 110.5977 108.6759 108.1137 107.8363 110.5207 111.8017 110.9419 107.8655 107.5353 108.0128 108.1642 111.2228 109.0514 107.5174 110.7551 110.1104 122.3731 123.5704 114.0465 121.0997 118.0823 120.8172 121.9763 119.5889 118.4346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 5 9 9 9 23 23 23 8 8 23 23 6 6 6 7 7 7 12 12 12 5 5 5 7 7 7 12 12 12 5 5 5 6 6 6 12 12 12 2 2 3 3 9 9 24 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 10 10 10 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 4 13 14 3 21 22 1 21 22 1 21 22 2 10 2 10 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 11 24 11 24 25 26 25 -178.1725 61.2518 -57.7338 -179.6492 62.4957 -59.127 -107.5764 12.6265 132.9704 61.8013 -177.9958 -57.652 -6.8016 174.3106 -176.0316 5.0806 63.4093 -176.4395 -56.8116 -172.6509 -52.4997 67.1282 -54.8204 65.3308 -175.0412 -54.3212 -174.9784 65.4232 -177.2819 62.0609 -57.5375 62.9388 -57.7185 -177.3169 179.3603 59.1931 -61.45 -56.993 -177.1602 62.1967 62.6597 -57.5075 -178.1506 0.4591 -179.8588 179.3316 -0.9863 179.6216 -0.2246 -0.0519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.09109999999998 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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6.160371 5.429762 5.156416 0.000000 2.115385 3.718084 2.111911 4.098436 2.682610 4.940988 5.078623 1.112395 3.293888 4.487399 5.701519 4.228748 2.472282 3.028099 4.669880 5.933034 5.243147 6.066978 4.980707 5.324384 1.819640 0.000000 2.688579 3.237271 1.021431 5.010091 4.069303 5.384460 6.394791 2.120425 2.095310 2.553111 3.907756 4.800153 4.294419 4.614646 4.655068 6.215307 5.930360 7.155733 6.517526 6.841441 2.985174 2.497661 0.000000 4.640987 3.389731 2.604623 6.910352 6.094677 6.908530 8.389522 4.044201 2.237291 1.099154 2.139377 6.710830 6.485534 6.484723 5.960699 7.654307 7.390074 9.068896 8.649358 8.784356 4.529644 4.587572 2.274725 0.000000 6.584287 3.997433 4.578936 8.780727 7.983886 8.453221 10.268953 5.924138 3.498804 2.147784 1.094896 8.743375 8.532147 8.130027 7.424100 9.176984 8.735977 10.925568 10.678392 10.507229 6.026309 6.617106 4.615998 2.499732 0.000000 5.903057 2.591334 4.063786 8.051614 7.144830 7.652191 9.448654 5.138575 2.692577 2.124088 1.096346 8.246652 7.766593 7.052537 6.701056 8.482609 7.717531 10.173020 9.920257 9.504870 4.915272 5.938868 4.514365 3.107639 1.882528 0.000000 2.8527326 0.3574099 0.3448602 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= 137 137 137 137 137 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4241 LenP2D= 14236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.05D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 135 135 136 136 136 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.052170664392 -518.002671500877 0.049499163515 -518.236520731833 -0.233849230956 -518.282488885678 -0.045968153845 -518.342217500162 -0.059728614484 -518.345033468465 -0.002815968303 -518.345322473747 -0.000289005282 -518.345343463059 -0.000020989312 -518.345344518827 -0.000001055767 -518.345306025465 0.000038493362 -518.345306092427 -0.000000066962 -518.345306140180 -0.000000047753 -518.345306192398 -0.000000052218 -518.345306198018 -0.000000005620 -518.345306198429 -0.000000000411 -518.345306198448 -0.000000000018 -518.345306198454 -0.000000000007 -518.345306198 17 5.164890112982e+02 -2.435496999716e+03 7.879980037117e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.02451749e-02 1.24136609e+00 7.40682852e-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 26 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005298978 -0.017210564 0.020687617 0.016951816 -0.025803790 -0.045481501 0.011642489 0.010259474 -0.008842675 -0.002648778 -0.004987809 -0.001808913 0.018298881 -0.002318309 0.000225403 -0.004119512 -0.002885093 0.002631884 0.001825976 0.004678089 0.000928669 -0.020366610 0.000791113 0.004723876 -0.016374498 0.022024441 0.041456343 0.006289104 0.003817020 -0.000042550 -0.017207438 -0.008559983 0.002239161 -0.001166276 0.004037320 0.006648476 0.006310151 0.011835797 -0.000354448 0.002497921 -0.001875227 -0.012051121 -0.005860792 -0.000432759 0.000940329 0.005413186 -0.004068218 0.002513677 -0.000277695 -0.001590682 -0.007341885 0.004065825 -0.003887345 0.002309313 0.003829233 0.007382390 0.000323929 0.000533813 -0.001624574 -0.007240363 -0.002120036 -0.001424353 -0.009486482 0.003750983 0.012345482 -0.000864168 -0.001874964 -0.001181704 0.003689065 -0.000507495 0.005921649 0.007604395 -0.007331478 -0.002005546 0.002992088 0.003745172 -0.003236816 -0.006400117 0.045481501 0.010786399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -518.355819232409 -518.355857900389 -0.000038667980 -518.355796753560 0.000061146829 -518.355794504918 0.000002248642 -518.355797155622 -0.000002650704 -518.355797192947 -0.000000037326 -518.355797215496 -0.000000022549 -518.355797221093 -0.000000005597 -518.355797221197 -0.000000000104 -518.355797221202 -0.000000000005 -518.355797221 10 5.157757589417e+02 -2.410887109834e+03 7.761439048254e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 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 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 -18.761327 -18.733244 -14.032033 -10.005550 -9.978007 -9.939352 -9.922539 -9.914866 -9.901970 -9.884184 -9.871834 -0.950883 -0.931746 -0.842593 -0.725416 -0.714940 -0.647572 -0.608904 -0.594453 -0.556883 -0.527555 -0.502549 -0.465365 -0.447391 -0.442663 -0.419943 -0.397011 -0.385860 -0.375500 -0.365388 -0.360516 -0.350432 -0.336807 -0.328599 -0.326727 -0.299137 -0.289779 -0.282084 -0.268357 -0.248516 -0.227797 -0.210595 -0.202436 -0.080229 0.029756 0.052728 0.065868 0.084757 0.103243 0.113782 0.116125 0.123045 0.125049 0.131683 0.137338 0.150460 0.162840 0.163536 0.170385 0.184367 0.186566 0.188763 0.205356 0.210156 0.216517 0.225744 0.237848 0.241667 0.247931 0.259229 0.269579 0.286665 0.289091 0.289520 0.310305 0.320575 0.327502 0.344876 0.352861 0.356986 0.360157 0.375249 0.386063 0.394791 0.404685 0.418492 0.427107 0.455991 0.471004 0.479354 0.494637 0.509542 0.518521 0.551263 0.579507 0.637259 0.667587 0.764027 0.768223 0.786293 0.792604 0.834137 0.843136 0.869634 0.886295 0.901001 0.915262 0.928174 0.967682 0.973407 1.007805 1.022470 1.035320 1.050743 1.073926 1.087407 1.116202 1.122862 1.151732 1.167731 1.184794 1.202083 1.242431 1.288875 1.316762 1.329530 1.390267 1.684178 1.755441 22.320245 22.476195 22.508078 22.517639 22.603539 22.634255 22.668469 22.669042 31.475115 41.539687 41.555224 29.117712 29.117748 22.045343 15.958743 15.959944 15.959239 15.955541 15.956574 15.959319 15.957314 15.957181 2.368168 2.521568 2.196656 1.454909 1.581738 1.654051 1.344471 1.613326 1.620979 1.468324 1.305606 1.270338 1.270503 1.593892 1.118639 1.163311 1.176412 1.345155 1.593924 1.362420 1.354353 1.092202 1.515738 1.218584 1.574409 1.281514 1.213686 1.792465 1.277471 2.086471 2.217155 2.294783 1.620267 1.944119 1.263062 1.738768 1.175531 1.655553 1.265396 1.290820 1.155695 1.078306 1.232250 1.504886 1.383331 1.360472 0.865447 1.357891 1.219568 1.492804 1.290004 1.169709 0.941955 1.394313 1.461904 1.541031 1.311167 1.437343 1.661748 1.592038 1.448955 1.476624 1.520614 1.517721 1.332183 1.857799 1.392817 1.798620 1.644606 1.660149 1.578017 2.046145 1.343630 1.488729 2.153146 2.498185 1.908132 2.460984 2.961716 2.223609 2.170835 1.906727 2.276225 2.818816 2.148745 2.150877 2.619404 2.744443 2.498602 2.645830 2.965848 2.786005 2.952423 2.912949 2.779023 2.932560 2.797016 3.118195 2.944907 2.778808 2.651067 2.810811 2.671492 2.784563 2.603940 2.627088 2.572482 2.595468 2.621240 2.626178 2.757826 2.657253 2.791207 2.814246 3.019841 3.581890 5.145804 5.162739 57.407374 57.398799 57.389283 57.401682 57.399527 57.396628 57.380637 57.390780 80.074571 105.846450 105.845502 5.157757589417D+02 PT1403.800S 2017-04-29T23:35:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C H H H H H H H H H H H H H H H -0.237535 -0.232790 -0.381649 -0.084350 -0.248157 -0.695100 -0.707752 -0.243917 0.252768 -0.237480 -0.495113 0.215011 0.184314 0.187022 0.252027 0.206299 0.201765 0.223584 0.210794 0.209714 0.230068 0.193170 0.308636 0.211705 0.219429 0.257536 0.00000 -9.93935 -9.92254 -9.91487 -9.90197 -9.88418 -9.87183 -0.95088 -0.93175 -0.84259 -0.72542 -0.71494 -0.64757 -0.60890 -0.59445 -0.55688 -0.52755 -0.50255 -0.46537 -0.44739 -0.44266 -0.41994 -0.39701 -0.38586 -0.37550 -0.36539 -0.36052 -0.35043 -0.33681 -0.32860 -0.32673 -0.29914 -0.28978 -0.28208 -0.26836 -0.24852 -0.22780 -0.21060 -0.20244 -0.08023 0.02976 0.05273 0.06587 0.08476 0.10324 0.11378 0.11612 0.12304 0.12505 0.13168 0.13734 0.15046 0.16284 0.16354 0.17039 0.18437 0.18657 0.18876 0.20536 0.21016 0.21652 0.22574 0.23785 0.24167 0.24793 0.25923 0.26958 0.28666 0.28909 0.28952 0.31031 0.32057 0.32750 0.34488 0.35286 0.35699 0.36016 0.37525 0.38606 0.39479 0.40468 0.41849 0.42711 0.45599 0.47100 0.47935 0.49464 0.50954 0.51852 0.55126 0.57951 0.63726 0.66759 0.76403 0.76822 0.78629 0.79260 0.83414 0.84314 0.86963 0.88630 0.90100 0.91526 0.92817 0.96768 0.97341 1.00781 1.02247 1.03532 1.05074 1.07393 1.08741 1.11620 1.12286 1.15173 1.16773 1.18479 1.20208 1.24243 1.28888 1.31676 1.32953 1.39027 1.68418 1.75544 22.32024 22.47620 22.50808 22.51764 22.60354 22.63425 22.66847 22.66904 31.47511 41.53969 41.55522 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 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 -18.76133 -18.73324 -14.03203 -10.00555 -9.97801 -9.93935 -9.92254 -9.91487 -9.90197 -9.88418 -9.87183 -0.95088 -0.93175 -0.84259 -0.72542 -0.71494 -0.64757 -0.60890 -0.59445 -0.55688 -0.52755 -0.50255 -0.46537 -0.44739 -0.44266 -0.41994 -0.39701 -0.38586 -0.37550 -0.36539 -0.36052 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13242 0.85932 0.94682 0.91596 0.95405 1.24590 1.20294 0.17127 0.42337 0.42866 1.13252 0.85920 0.97399 0.85377 1.25627 1.08571 1.03501 0.45467 0.38336 0.23720 1.15916 0.83116 0.82701 0.69928 0.99677 1.11994 0.99693 0.17305 0.39108 0.19108 1.17434 0.81417 0.72727 0.53961 0.84868 0.85923 0.90259 0.01902 0.03224 0.15751 1.17445 0.81416 0.74575 0.61258 0.74109 0.93363 0.89835 0.00842 0.15864 0.15454 1.17426 0.81435 0.72558 0.68838 0.93116 0.85940 0.91292 0.23454 0.13553 0.21367 1.17427 0.81434 0.72434 0.69493 0.87362 0.91553 0.91136 0.15440 0.22473 0.21404 1.17440 0.81426 0.74964 0.61234 0.74481 0.90606 0.92187 0.01999 0.13762 0.15080 1.17458 0.81419 0.79783 0.21142 0.86001 0.75821 0.86103 0.08596 0.12751 0.04892 1.17445 0.81415 0.76398 0.46908 0.88084 0.82061 0.89761 0.07393 0.20332 0.11440 1.17450 0.81424 0.76516 0.59661 0.88805 0.76435 0.93532 0.14639 0.19301 0.20516 0.51458 0.27389 0.51542 0.29747 0.51317 0.30129 0.50851 0.24156 0.51153 0.28138 0.50986 0.29339 0.51059 0.26767 0.51123 0.27842 0.50969 0.28383 0.50787 0.24645 0.51475 0.28783 0.49518 0.19461 0.51456 0.27754 0.51237 0.26504 0.50553 0.24272 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 O O N C C C C C C C C H H H H H H H H H H H H H H H -0.280711 -0.271704 -0.385459 -0.074658 -0.241604 -0.689778 -0.701553 -0.231799 0.260343 -0.212374 -0.482784 0.211535 0.187105 0.185539 0.249931 0.207092 0.196757 0.221742 0.210348 0.206482 0.245684 0.197422 0.310214 0.207900 0.222583 0.251750 0.00000 2.73323916e-01 8.13585976e-01 9.41681441e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6947 2.0679 2.3935 3.2385 -59.1478 -66.0396 -68.8173 1.2318 -9.8259 0.3205 5.5204 -1.3713 -4.1490 1.2318 -9.8259 0.3205 -55.6313 3.6268 13.2472 -5.3595 -15.8200 27.5791 -3.9157 2.7829 2.0927 -3.3879 -3545.2569 -402.6759 -237.6976 111.1630 -60.6775 30.2822 18.0230 -34.4736 20.6625 -695.2300 -664.6432 -104.0018 5.5389 4.2795 -4.0516 0 -518.3557972 7.639E-9 8.045E-6 4.104273,-1.0195584,-3.0847146,0.9158141,-7.3052975,0.2382987 C01 [X(C8H15N1O2)] 0.2733239 0.813586 0.9416814 @ 0.000013732 -0.000004690 0.000005687 0.000001145 0.000006189 0.000020818 0.000015314 0.000024305 0.000003672 -0.000001755 -0.000004626 -0.000000504 -0.000016621 -0.000002128 0.000007091 0.000000441 -0.000005640 -0.000001801 -0.000007368 0.000017048 0.000005511 -0.000013044 0.000001063 -0.000005369 -0.000010343 -0.000025336 -0.000034117 -0.000001546 -0.000003484 0.000004839 0.000005834 -0.000005986 -0.000001498 -0.000002019 0.000000603 0.000001788 0.000000925 0.000003656 0.000004150 0.000006138 0.000002630 -0.000002874 0.000002438 0.000003102 -0.000003237 0.000004820 0.000005805 -0.000000520 0.000000311 0.000005005 0.000001924 0.000000978 0.000003327 0.000000952 0.000002189 0.000002466 0.000002114 0.000003084 0.000005014 -0.000000742 0.000000875 -0.000002207 -0.000000908 -0.000000446 -0.000001706 0.000002380 -0.000002127 -0.000008926 0.000001697 -0.000001846 -0.000004074 -0.000003493 -0.000000864 -0.000007407 -0.000004669 -0.000000244 -0.000004004 -0.000002890 142.09109999999998 AuxInfo=1/0/N:11,6,7,10,5,8,4,9,3,2,1/E:(2,3)/CRV:1.3,4.3,8.3,10.1/rA:26OO1NCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s1s3;s2s3;s9;s10;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s3;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000027979 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:11,6,7,10,5,8,4,9,3,2,1/E:(2,3)/CRV:1.3,4.3,8.3,10.1/rA:26OO1NCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s1s3;s2s3;s9;s10;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s3;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1444.inp" -scrdir="/scratch/" chk=000027979-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 000027979 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 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000235 0.000041 0.104137 0.033845 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.175209e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 600.6116217524 140 324 140 43 43 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 26 26 26 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 0 142.09109999999998 AuxInfo=1/0/N:11,6,7,10,5,8,4,9,3,2,1/E:(2,3)/CRV:1.3,4.3,8.3,10.1/rA:26OO1NCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s1s3;s2s3;s9;s10;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s3;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.764245 0.000000 2.361788 2.337803 0.000000 2.437286 5.901957 4.795432 0.000000 1.472532 4.800098 3.689743 1.538192 0.000000 2.956058 5.724946 5.079471 1.545166 2.542222 0.000000 3.804135 7.168714 6.147131 1.547018 2.525217 2.557145 0.000000 1.472455 2.859176 1.443768 3.775065 2.441713 4.293927 4.963312 0.000000 3.374617 1.268087 1.399075 5.711732 4.660227 5.675711 7.089033 2.491567 0.000000 4.518975 2.440552 2.431593 6.819888 5.920299 6.698067 8.277988 3.798463 1.498781 0.000000 5.682510 2.902714 3.690756 7.904902 7.038053 7.602296 9.360704 4.962791 2.487545 1.356766 0.000000 2.597462 6.269836 4.816735 1.108931 2.142127 2.169253 2.173675 3.994642 5.857186 6.796267 7.954171 0.000000 2.126446 5.386432 4.022102 2.192516 1.114349 3.513075 2.716337 2.712063 5.160068 6.406101 7.600427 2.521297 0.000000 2.128192 4.579861 4.010783 2.190054 1.114205 2.770027 2.833981 2.686229 4.738733 6.126217 7.116595 3.078568 1.805709 0.000000 2.577660 4.972859 4.373681 2.191841 2.753213 1.103144 3.516383 3.858352 4.845072 5.748400 6.611743 2.531365 3.800600 3.044471 0.000000 3.918337 6.713860 6.016420 2.197649 3.506420 1.105636 2.835125 5.317549 6.609956 7.515819 8.393290 2.503152 4.363620 3.810099 1.794567 0.000000 3.439945 5.694717 5.451270 2.195105 2.843773 1.107599 2.795024 4.561706 5.887984 7.025025 7.823019 3.096627 3.836653 2.617616 1.789817 1.788684 0.000000 4.618596 8.006509 6.979332 2.193875 3.492254 2.789062 1.105096 5.894296 7.894127 9.000793 10.061179 2.534209 3.744858 3.836219 3.816307 2.615969 3.105042 0.000000 4.099233 7.581995 6.342611 2.211157 2.789261 3.528576 1.106535 5.108505 7.421348 8.613758 9.774626 2.520777 2.514878 3.224945 4.376061 3.837290 3.830034 1.787721 0.000000 4.174819 7.135880 6.437655 2.200882 2.794840 2.837815 1.107292 5.165427 7.249724 8.540386 9.542508 3.102957 3.061607 2.649978 3.831375 3.233323 2.623495 1.784571 1.791168 0.000000 2.138981 2.378859 2.067249 4.128424 2.740424 4.454391 5.189701 1.107476 2.542219 4.021602 4.979273 4.600596 3.132315 2.510900 4.070588 5.542605 4.451036 6.160370 5.429762 5.156416 0.000000 2.115385 3.718084 2.111910 4.098437 2.682610 4.940988 5.078623 1.112395 3.293888 4.487398 5.701519 4.228748 2.472282 3.028100 4.669880 5.933035 5.243148 6.066979 4.980708 5.324385 1.819640 0.000000 2.688579 3.237271 1.021431 5.010091 4.069303 5.384460 6.394791 2.120425 2.095310 2.553110 3.907756 4.800153 4.294420 4.614646 4.655068 6.215307 5.930361 7.155734 6.517527 6.841441 2.985174 2.497661 0.000000 4.640986 3.389731 2.604623 6.910352 6.094677 6.908530 8.389522 4.044201 2.237291 1.099153 2.139376 6.710829 6.485534 6.484722 5.960698 7.654307 7.390074 9.068896 8.649358 8.784356 4.529644 4.587572 2.274724 0.000000 6.584286 3.997433 4.578936 8.780727 7.983886 8.453222 10.268953 5.924138 3.498803 2.147785 1.094895 8.743375 8.532146 8.130027 7.424099 9.176984 8.735977 10.925568 10.678392 10.507229 6.026308 6.617105 4.615997 2.499732 0.000000 5.903056 2.591334 4.063787 8.051614 7.144830 7.652191 9.448654 5.138575 2.692577 2.124088 1.096347 8.246651 7.766593 7.052537 6.701056 8.482609 7.717530 10.173020 9.920258 9.504870 4.915271 5.938868 4.514365 3.107639 1.882528 0.000000 C8H15NO2 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 0 142.09109999999998 AuxInfo=1/0/N:11,6,7,10,5,8,4,9,3,2,1/E:(2,3)/CRV:1.3,4.3,8.3,10.1/rA:26OO1NCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s1s3;s2s3;s9;s10;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s3;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8527324 0.3574099 0.3448602 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= 4656 NPrTT= 23281 LenC2= 4241 LenP2D= 14236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.05D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 137 137 137 137 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.075239550278 -517.987079050348 0.088160499930 -518.235655100752 -0.248576050403 -518.284778318876 -0.049123218125 -518.350329953622 -0.065551634746 -518.355308379877 -0.004978426255 -518.355748427286 -0.000440047409 -518.355790617812 -0.000042190526 -518.355796517058 -0.000005899246 -518.355809213193 -0.000012696135 -518.355809152586 0.000000060607 -518.355809366175 -0.000000213589 -518.355809388038 -0.000000021864 -518.355809396800 -0.000000008761 -518.355809397402 -0.000000000603 -518.355809397458 -0.000000000056 -518.355809397476 -0.000000000018 -518.355809397 17 5.157756387609e+02 -2.410886859265e+03 7.761437893538e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 939524096 MDV= 890731394 LenX= 890731394 LenY= 890711353 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= 9870 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122591. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.15D-15 1.23D-09 XBig12= 1.68D+02 8.89D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.15D-15 1.23D-09 XBig12= 4.02D+01 1.55D+00. 78 vectors produced by pass 2 Test12= 5.15D-15 1.23D-09 XBig12= 1.04D-01 5.02D-02. 78 vectors produced by pass 3 Test12= 5.15D-15 1.23D-09 XBig12= 1.98D-05 5.67D-04. 37 vectors produced by pass 4 Test12= 5.15D-15 1.23D-09 XBig12= 1.79D-09 5.38D-06. 3 vectors produced by pass 5 Test12= 5.15D-15 1.23D-09 XBig12= 1.24D-13 4.39D-08. 1 vectors produced by pass 6 Test12= 5.15D-15 1.23D-09 XBig12= 9.24D-17 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 353 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.923 -18.697 84.065 -1.396 4.436 87.299 197.226 -40.092 134.130 -12.876 18.521 169.276 (Enter /mnt/data/applications/G09/g09/l716.exe) PT766.600S 2017-04-29T23:38:59.000+02:00 -18.76134 -18.73325 -14.03203 -10.00555 -9.97801 -9.93935 -9.92254 -9.91487 -9.90197 -9.88418 -9.87184 -0.95089 -0.93175 -0.84259 -0.72542 -0.71494 -0.64757 -0.60890 -0.59445 -0.55688 -0.52756 -0.50255 -0.46537 -0.44739 -0.44266 -0.41995 -0.39701 -0.38586 -0.37550 -0.36539 -0.36052 -0.35043 -0.33680 -0.32860 -0.32673 -0.29914 -0.28978 -0.28209 -0.26836 -0.24851 -0.22780 -0.21060 -0.20244 -0.08023 0.02975 0.05273 0.06586 0.08475 0.10324 0.11378 0.11612 0.12305 0.12505 0.13168 0.13733 0.15046 0.16284 0.16352 0.17038 0.18435 0.18657 0.18876 0.20535 0.21016 0.21649 0.22574 0.23785 0.24167 0.24793 0.25924 0.26959 0.28666 0.28908 0.28952 0.31031 0.32058 0.32750 0.34486 0.35287 0.35698 0.36016 0.37525 0.38603 0.39478 0.40468 0.41850 0.42712 0.45599 0.47100 0.47934 0.49463 0.50955 0.51852 0.55127 0.57950 0.63726 0.66756 0.76402 0.76823 0.78631 0.79262 0.83414 0.84314 0.86963 0.88631 0.90100 0.91526 0.92818 0.96768 0.97341 1.00781 1.02246 1.03533 1.05074 1.07394 1.08741 1.11621 1.12286 1.15174 1.16773 1.18480 1.20208 1.24244 1.28887 1.31677 1.32955 1.39027 1.68418 1.75545 22.32025 22.47619 22.50808 22.51763 22.60353 22.63425 22.66847 22.66904 31.47511 41.53968 41.55522 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 O O N C C C C C C C C H H H H H H H H H H H H H H H -0.280656 -0.271697 -0.385504 -0.074692 -0.241725 -0.689887 -0.701462 -0.231759 0.260367 -0.212393 -0.482801 0.211526 0.187103 0.185551 0.249977 0.207125 0.196787 0.221726 0.210341 0.206470 0.245698 0.197411 0.310221 0.207941 0.222591 0.251743 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.280656 -0.271697 -0.075284 0.136834 0.130929 -0.035998 -0.062924 0.211350 0.260367 -0.004452 -0.008468 0.00000 2.69101774e-01 -6.63794536e-01 -1.05377456e+00 1.42922805e+02 -1.86972396e+01 8.40646057e+01 -1.39572269e+00 4.43559557e+00 8.72994502e+01 -4.0026 0.0004 0.0007 0.0008 5.5657 11.2986 26.6243 41.4346 51.5779 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 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 26.2406 39.1609 51.5751 86.9733 110.9752 138.3648 161.9588 200.2563 218.0420 231.7220 253.9992 310.7979 330.4831 372.1316 422.0700 466.2066 502.5242 555.9055 604.0547 644.6079 785.4427 825.3687 846.1328 905.7098 921.2321 931.2245 954.2438 970.5778 983.4223 995.7343 1019.5709 1046.9107 1079.6977 1105.6724 1140.5172 1151.7620 1189.9291 1214.3889 1229.4193 1236.0996 1295.1407 1310.0678 1341.1320 1350.9384 1376.2023 1388.5758 1402.7106 1410.0442 1462.6251 1467.6606 1469.7029 1479.9872 1481.4875 1490.2257 1492.6823 1608.9291 1651.8403 2907.8521 2936.8632 2957.1885 2969.6120 2974.9644 2993.3062 3026.6239 3060.6624 3067.8266 3075.0772 3095.3856 3095.7210 3112.2796 3218.6797 3554.6428 4.4184 2.8004 4.9734 3.3642 2.6730 2.7867 2.8423 1.0729 2.5897 1.1140 3.5689 2.8851 3.5029 2.5868 1.9860 2.7210 2.2245 1.6980 2.0322 2.9759 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