Gaussian 09 GINC-KIMIK2133 CBGUSER 000070349 EM64L-G09RevD.01 6-Jun-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 176.13049999999993 0 1 AuxInfo=1/0/N:9,14,12,13,10,11,5,4,7,8,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1/rA:26O1NN2CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;;s1s2s5;s3s5;s4;s7;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28335.inp" -scrdir="/scratch/" chk=000070349.chk nprocshared=8 mem=31GB #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 000070349 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 R26 R27 1 2 2 2 3 4 4 4 5 5 5 5 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 6 3 4 6 7 8 15 16 6 7 17 18 9 10 11 19 20 21 12 22 13 23 14 24 14 25 26 1.2191 1.3712 1.4417 1.3941 1.2963 1.5014 1.0968 1.097 1.4996 1.4974 1.0915 1.0914 1.4881 1.39 1.3899 1.0931 1.093 1.0931 1.395 1.0865 1.395 1.0863 1.3948 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 2 8 8 15 6 6 6 7 7 17 1 1 2 3 3 5 4 4 10 7 7 7 19 19 20 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 6 6 7 8 15 16 15 16 16 7 17 18 17 18 18 2 5 5 5 9 9 10 11 11 19 20 21 20 21 21 12 22 22 13 23 23 14 24 24 14 25 25 13 26 26 122.8413 114.3199 122.8388 106.362 111.973 108.6357 108.9489 110.8415 109.7515 106.5214 100.8851 110.9741 110.9901 110.6889 110.7037 112.0808 129.4356 126.0225 104.5418 113.8912 124.19 121.9188 119.6509 119.6521 120.697 110.4454 109.3508 109.3471 109.2566 109.2601 109.1606 119.6542 120.9591 119.3867 119.6535 121.0846 119.2618 119.9914 120.0017 120.0069 119.9948 120.004 120.0012 120.009 119.998 119.993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 4 6 3 3 3 6 6 6 3 3 4 4 2 2 2 2 15 15 16 16 7 7 17 17 18 18 6 6 17 17 18 18 3 3 3 5 5 5 4 4 11 11 4 4 10 10 8 8 22 22 8 8 23 23 10 10 24 24 11 11 25 25 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 4 4 4 4 4 4 6 6 6 6 7 7 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 7 8 15 16 8 15 16 1 5 1 5 5 9 10 11 10 11 10 11 1 2 1 2 1 2 3 9 3 9 3 9 19 20 21 19 20 21 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 26 -179.9757 0.021 89.9977 -32.7502 -148.4137 -89.9987 147.2533 31.5899 179.9482 -0.0009 -0.0551 179.9957 -0.033 -179.9339 -90.0251 90.0088 31.4619 -148.5042 148.8488 -31.1173 -179.9679 -0.0165 62.7087 -117.3399 -62.6208 117.3306 0.0317 179.9352 117.5642 -62.5324 -117.5253 62.3782 -0.2657 -120.5287 119.9993 179.841 59.578 -59.8941 -179.9748 0.1149 -0.009 -179.9193 179.9805 0.0898 0.0147 -179.8759 0.0019 -179.9732 179.9136 -0.0614 -0.0133 -179.9869 179.8794 -0.0943 -0.0005 -179.9922 179.9745 -0.0171 0.0062 179.9979 179.9799 -0.0284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 156 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= 5886 NPrTT= 30220 LenC2= 5475 LenP2D= 18752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.63D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00731 0.00924 0.01011 0.01135 0.01196 0.01623 0.02053 0.02156 0.02156 0.02157 0.02157 0.02168 0.02185 0.02188 0.02214 0.03205 0.05146 0.05878 0.06364 0.06941 0.07342 0.07395 0.08568 0.10094 0.10439 0.13329 0.15446 0.15924 0.15998 0.16000 0.16001 0.16011 0.16037 0.16095 0.20578 0.22000 0.22001 0.22207 0.23523 0.23627 0.24889 0.24967 0.25625 0.29209 0.32260 0.32807 0.33234 0.33990 0.34183 0.34453 0.34475 0.34542 0.34696 0.34722 0.35188 0.35240 0.35265 0.35274 0.35305 0.35908 0.39652 0.42294 0.42765 0.44714 0.45836 0.46397 0.46914 0.47108 0.50179 0.65000 0.91763 RFO step: Lambda=-3.29325402D-08. 1 2 0.00068327 0.00000021 0.00000012 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.38384 2.70043 2.77839 2.64740 2.50588 2.88398 2.08512 2.08745 2.91134 2.86902 2.08822 2.08877 2.83205 2.67662 2.68083 2.08267 2.09165 2.09181 2.67139 2.07239 2.66945 2.07273 2.67241 2.07097 2.67421 2.07088 2.07110 2.09250 1.98829 2.19999 1.86763 1.97831 1.87346 1.84593 1.93523 1.92662 1.90053 1.78845 1.93049 1.93151 1.97367 1.97251 1.86791 2.19756 2.26711 1.81852 1.96156 2.12269 2.19894 2.10676 2.09574 2.08065 1.92244 1.93982 1.94176 1.89547 1.89630 1.86632 2.10268 2.08520 2.09528 2.10114 2.08198 2.10005 2.09535 2.09338 2.09445 2.09642 2.09198 2.09477 2.09013 2.09652 2.09654 -3.09220 -0.02058 1.42397 -0.71903 -2.74610 -1.63849 2.50170 0.47463 -3.11655 0.02523 -0.05000 3.09178 0.00587 -3.13363 -1.68877 1.44331 0.41969 -2.73141 2.52739 -0.62371 3.12237 -0.01942 1.01388 -2.12791 -1.05319 2.08821 0.00860 -3.13519 2.08704 -1.05675 -2.07049 1.06891 -0.00557 -2.10715 2.09832 3.13841 1.03683 -1.04089 3.13315 -0.00041 0.00099 -3.13258 -3.13176 0.00298 0.00047 3.13521 -0.00052 3.14033 3.13300 -0.00934 -0.00239 -3.13922 -3.13706 0.00930 -0.00140 3.13879 3.14094 -0.00206 0.00285 -3.13734 3.13966 -0.00052 0.00000 -0.00004 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00007 -0.00007 0.00011 0.00000 0.00004 -0.00005 -0.00003 -0.00001 -0.00006 -0.00012 0.00003 0.00002 -0.00008 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00005 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00000 -0.00004 -0.00008 0.00005 -0.00003 -0.00006 0.00019 0.00003 0.00001 0.00007 0.00001 0.00011 -0.00021 -0.00016 0.00017 -0.00001 -0.00001 -0.00005 0.00006 0.00000 0.00001 -0.00001 -0.00002 0.00009 0.00008 -0.00003 -0.00002 -0.00011 0.00000 -0.00005 0.00004 0.00000 -0.00007 0.00007 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00026 0.00024 0.00047 0.00060 0.00040 -0.00009 0.00004 -0.00016 -0.00020 -0.00022 0.00033 0.00032 -0.00015 -0.00012 0.00007 0.00010 -0.00009 -0.00006 0.00008 0.00011 0.00010 0.00011 0.00006 0.00008 0.00027 0.00029 0.00003 -0.00001 0.00006 0.00002 -0.00012 -0.00016 0.00006 0.00005 0.00007 0.00011 0.00009 0.00012 0.00003 0.00001 0.00000 -0.00001 -0.00004 -0.00011 -0.00001 -0.00009 0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 0.00009 0.00009 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00011 -0.00004 -0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00012 -0.00004 0.00000 -0.00002 0.00002 -0.00004 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00006 0.00004 -0.00006 0.00003 -0.00002 -0.00005 -0.00012 0.00010 0.00007 -0.00001 0.00009 -0.00006 0.00007 -0.00011 0.00005 -0.00003 0.00012 -0.00006 -0.00006 -0.00009 0.00002 0.00007 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00040 0.00030 0.00065 0.00056 0.00065 -0.00014 -0.00023 -0.00014 -0.00025 -0.00031 0.00050 0.00045 -0.00015 -0.00012 -0.00068 -0.00064 -0.00067 -0.00064 -0.00057 -0.00053 0.00013 0.00019 0.00024 0.00030 0.00028 0.00033 -0.00002 -0.00006 -0.00009 -0.00013 -0.00018 -0.00022 0.00022 0.00024 0.00021 0.00025 0.00027 0.00025 0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00006 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00019 0.00007 -0.00002 0.00004 -0.00004 -0.00003 -0.00004 -0.00018 -0.00015 0.00003 0.00000 -0.00007 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 0.00007 0.00004 -0.00002 0.00002 -0.00006 -0.00013 -0.00007 0.00007 0.00001 0.00018 0.00011 -0.00005 0.00014 -0.00010 0.00016 -0.00024 -0.00005 0.00011 -0.00006 -0.00010 -0.00003 0.00013 0.00000 0.00000 -0.00001 -0.00002 0.00010 0.00006 -0.00005 -0.00001 -0.00008 0.00000 -0.00003 0.00003 0.00000 -0.00006 0.00006 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00065 0.00054 0.00112 0.00116 0.00105 -0.00023 -0.00019 -0.00030 -0.00046 -0.00052 0.00083 0.00076 -0.00031 -0.00024 -0.00061 -0.00054 -0.00076 -0.00070 -0.00049 -0.00042 0.00023 0.00030 0.00031 0.00038 0.00055 0.00062 0.00000 -0.00007 -0.00003 -0.00011 -0.00031 -0.00038 0.00028 0.00029 0.00029 0.00036 0.00037 0.00037 0.00005 0.00005 -0.00002 -0.00002 -0.00006 -0.00009 0.00000 -0.00002 0.00002 0.00002 0.00003 0.00003 0.00001 0.00002 0.00003 0.00005 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 2.38388 2.70025 2.77846 2.64738 2.50592 2.88395 2.08508 2.08741 2.91117 2.86887 2.08825 2.08877 2.83198 2.67660 2.68080 2.08266 2.09166 2.09181 2.67136 2.07238 2.66941 2.07271 2.67237 2.07096 2.67418 2.07086 2.07108 2.09257 1.98833 2.19997 1.86765 1.97825 1.87333 1.84586 1.93530 1.92663 1.90071 1.78856 1.93044 1.93165 1.97357 1.97267 1.86767 2.19751 2.26722 1.81846 1.96146 2.12265 2.19907 2.10676 2.09575 2.08064 1.92242 1.93991 1.94182 1.89542 1.89628 1.86624 2.10269 2.08517 2.09530 2.10114 2.08192 2.10010 2.09535 2.09340 2.09444 2.09642 2.09199 2.09476 2.09013 2.09651 2.09654 -3.09285 -0.02004 1.42510 -0.71786 -2.74505 -1.63872 2.50151 0.47433 -3.11700 0.02471 -0.04917 3.09254 0.00557 -3.13387 -1.68938 1.44277 0.41893 -2.73211 2.52691 -0.62413 3.12260 -0.01911 1.01418 -2.12753 -1.05264 2.08883 0.00860 -3.13526 2.08701 -1.05685 -2.07080 1.06853 -0.00530 -2.10686 2.09860 3.13876 1.03719 -1.04052 3.13320 -0.00037 0.00097 -3.13260 -3.13182 0.00289 0.00047 3.13518 -0.00050 3.14035 3.13302 -0.00931 -0.00239 -3.13920 -3.13703 0.00935 -0.00141 3.13877 3.14092 -0.00208 0.00285 -3.13733 3.13965 -0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.002406 0.000683 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.592391e-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 1 2 2 2 3 4 4 4 5 5 5 5 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 6 3 4 6 7 8 15 16 6 7 17 18 9 10 11 19 20 21 12 22 13 23 14 24 14 25 26 1.2615 1.429 1.4703 1.4009 1.3261 1.5261 1.1034 1.1046 1.5406 1.5182 1.105 1.1053 1.4987 1.4164 1.4186 1.1021 1.1069 1.1069 1.4136 1.0967 1.4126 1.0968 1.4142 1.0959 1.4151 1.0959 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 3 3 4 2 2 2 2 8 8 15 6 6 6 7 7 17 1 1 2 3 3 5 4 4 10 7 7 7 19 19 20 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 6 6 7 8 15 16 15 16 16 7 17 18 17 18 18 2 5 5 5 9 9 10 11 11 19 20 21 20 21 21 12 22 22 13 23 23 14 24 24 14 25 25 13 26 26 119.8917 113.9206 126.0502 107.0073 113.3486 107.3412 105.7637 110.8804 110.3873 108.8923 102.4706 110.6092 110.6672 113.0829 113.0167 107.0235 125.9108 129.8956 104.1936 112.3891 121.621 125.9899 120.7082 120.0773 119.2123 110.1478 111.1433 111.2546 108.6025 108.6499 106.9324 120.4749 119.473 120.0504 120.3864 119.2887 120.3237 120.0546 119.9421 120.0033 120.1159 119.8618 120.0217 119.7557 120.1215 120.1228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 4 6 3 3 3 6 6 6 3 3 4 4 2 2 2 2 15 15 16 16 7 7 17 17 18 18 6 6 17 17 18 18 3 3 3 5 5 5 4 4 11 11 4 4 10 10 8 8 22 22 8 8 23 23 10 10 24 24 11 11 25 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 4 4 4 4 4 4 6 6 6 6 7 7 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 7 8 15 16 8 15 16 1 5 1 5 5 9 10 11 10 11 10 11 1 2 1 2 1 2 3 9 3 9 3 9 19 20 21 19 20 21 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 -177.1698 -1.1791 81.5876 -41.1972 -157.34 -93.8783 143.3369 27.194 -178.565 1.4456 -2.8647 177.1458 0.3365 -179.5437 -96.7596 82.6956 24.0466 -156.4982 144.809 -35.7358 178.8987 -1.1125 58.091 -121.9202 -60.3433 119.6456 0.4927 -179.6333 119.5788 -60.5472 -118.6302 61.2438 -0.3194 -120.7311 120.2247 179.8175 59.4058 -59.6385 179.5164 -0.0237 0.0565 -179.4836 -179.4364 0.1708 0.027 179.6342 -0.03 179.9276 179.5075 -0.535 -0.1371 -179.8638 -179.7402 0.5331 -0.0801 179.8394 179.9624 -0.1181 0.1633 -179.7562 179.8895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:9,14,12,13,10,11,5,4,7,8,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1/rA:26O1NN2CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;;s1s2s5;s3s5;s4;s7;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364136 0.000000 3.503032 1.371155 0.000000 2.962621 1.441653 2.470313 0.000000 2.425969 2.289601 2.344081 3.688580 0.000000 1.219118 1.394146 2.323405 2.490347 1.499588 0.000000 3.504392 2.135834 1.296272 3.516843 1.497387 2.310627 0.000000 3.617441 2.439744 3.288127 1.501402 4.464121 3.305323 4.297987 0.000000 4.905339 3.581796 2.462284 4.894338 2.610170 3.751747 1.488132 5.599612 0.000000 4.864285 3.269966 3.626593 2.500248 5.242613 4.345716 4.726702 1.390012 5.791456 0.000000 3.519814 3.269770 4.326279 2.500181 4.908895 3.636440 5.111624 1.389914 6.471816 2.415896 0.000000 5.798804 4.500313 4.846546 3.782190 6.270776 5.406984 5.828906 2.407682 6.810367 1.395003 2.789810 0.000000 4.727835 4.500073 5.390057 3.782079 5.994438 4.855161 6.145072 2.407549 7.397516 2.789724 1.394957 2.416011 0.000000 5.741942 5.003012 5.606920 4.281345 6.598848 5.619372 6.456341 2.779943 7.547861 2.415923 2.415988 1.394784 1.394858 0.000000 3.916316 2.071706 2.612152 1.096828 4.309541 3.315607 3.821498 2.151518 5.034565 2.655240 3.357667 4.023936 4.518349 4.782576 0.000000 2.675385 2.075788 3.301388 1.097008 4.018819 2.626871 4.171459 2.137953 5.610117 3.348507 2.634777 4.505565 4.003630 4.765157 1.758064 0.000000 2.808397 3.023600 3.060353 4.358734 1.091477 2.147517 2.142034 4.835497 2.928503 5.552358 5.087799 6.392605 5.993380 6.588597 5.090048 4.725261 0.000000 2.808122 3.023642 3.060228 4.358861 1.091419 2.147672 2.142174 5.331539 2.927651 6.178982 5.765310 7.273284 6.925160 7.601795 4.886050 4.512420 1.810562 0.000000 5.630931 3.921362 2.598833 5.047997 3.514586 4.425075 2.132081 5.698807 1.093076 5.654756 6.731800 6.666165 7.601161 7.572087 4.982196 5.880555 3.891178 3.892059 0.000000 5.216365 4.154644 3.160110 5.491016 2.886442 4.144037 2.118258 5.980455 1.092977 6.128250 6.712313 6.981165 7.498991 7.620667 5.768603 6.226039 2.782019 3.309357 1.782538 0.000000 5.216715 4.152739 3.157385 5.488229 2.888612 4.144199 2.118324 6.378905 1.093128 6.688738 7.229007 7.779700 8.248732 8.495440 5.588600 6.066291 3.314480 2.783331 1.782701 1.781520 0.000000 5.336333 3.353624 3.350586 2.717445 5.337605 4.620987 4.540191 2.160217 5.437207 1.086528 3.404598 2.148045 3.876207 3.396398 2.472631 3.691257 5.755805 6.220215 5.117209 5.877071 6.321261 0.000000 2.896808 3.356694 4.602485 2.719464 4.741928 3.358792 5.235286 2.161232 6.670560 3.405204 1.086278 3.876022 2.146457 3.395368 3.695821 2.452773 4.934875 5.470034 7.073341 6.926118 7.309406 4.310237 0.000000 6.789876 5.308823 5.436419 4.652952 7.032566 6.298975 6.421690 3.392829 7.234474 2.154290 3.875946 1.086136 3.400302 2.154149 4.724028 5.450734 7.134677 8.047484 6.949922 7.373958 8.243003 2.471267 4.962152 0.000000 5.104236 5.308623 6.281168 4.652755 6.590411 5.441308 6.926476 3.392587 8.196414 3.875727 2.154162 3.400128 1.086003 2.154044 5.461422 4.702432 6.489589 7.481700 8.487257 8.229160 9.018040 4.962206 2.469008 4.297130 0.000000 6.703462 6.056584 6.610178 5.367447 7.547806 6.621487 7.412902 3.866046 8.436567 3.400195 3.400204 2.154027 2.154040 1.086103 5.848084 5.830195 7.445250 8.570677 8.440823 8.425448 9.416488 4.291682 4.290248 2.480985 2.480815 0.000000 1.3450372 0.4244679 0.3657553 -9.93414 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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 -18.74343 -14.05730 -14.03885 -9.99994 -9.94663 -9.93414 -9.91610 -9.90591 -9.90296 -9.89935 -9.89886 -9.89824 -9.89751 -9.89520 -0.99832 -0.95442 -0.80766 -0.77887 -0.71951 -0.70701 -0.67738 -0.66898 -0.61959 -0.57011 -0.54610 -0.53460 -0.49239 -0.46981 -0.45896 -0.44685 -0.42018 -0.41093 -0.39822 -0.38788 -0.38366 -0.37914 -0.37368 -0.36931 -0.34524 -0.34324 -0.34013 -0.32511 -0.31826 -0.29846 -0.29732 -0.26210 -0.22650 -0.22601 -0.20538 -0.19668 -0.05845 -0.03359 -0.03207 0.00368 0.07433 0.08542 0.09995 0.10304 0.11096 0.11983 0.13098 0.13719 0.13868 0.14561 0.15510 0.15783 0.16125 0.17024 0.17806 0.18480 0.19738 0.20220 0.20528 0.22342 0.23480 0.23863 0.24715 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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 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 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0.23227 0.51766 0.21504 0.52089 0.24898 0.52073 0.24694 0.52067 0.24617 1.5634 -2.0001 0.6513 2.6209 -67.3970 -87.7655 -78.9461 -2.3370 0.6151 -1.2897 10.6392 -9.7293 -0.9099 -2.3370 0.6151 -1.2897 28.4758 -24.0189 -4.7714 -24.9422 -5.0973 29.0376 1.8922 5.3525 -2.0930 -6.1812 -2808.4159 -859.5550 -333.2338 38.0459 -81.9917 -10.3151 -0.5280 4.2331 2.5020 -609.4345 -558.3437 -192.4989 -4.5629 -8.5347 5.8492 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 0 176.13049999999993 AuxInfo=1/0/N:9,14,12,13,10,11,5,4,7,8,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1/rA:26O1NN2CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;;s1s2s5;s3s5;s4;s7;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372139 0.000000 3.580279 1.429007 0.000000 3.011209 1.470261 2.509553 0.000000 2.541227 2.322624 2.365814 3.765731 0.000000 1.261474 1.400945 2.372378 2.559026 1.540617 0.000000 3.629376 2.215626 1.326053 3.600273 1.518221 2.385090 0.000000 3.779647 2.503862 3.280106 1.526138 4.572948 3.445038 4.351166 0.000000 5.070228 3.658326 2.467440 4.952319 2.687951 3.852630 1.498656 5.595105 0.000000 5.095520 3.422454 3.689759 2.557938 5.436930 4.563787 4.855210 1.416406 5.836965 0.000000 3.692959 3.295320 4.274547 2.551806 4.969939 3.747513 5.103262 1.418634 6.406482 2.445415 0.000000 6.076794 4.655666 4.888665 3.858377 6.473162 5.646845 5.935254 2.456737 6.816213 1.413641 2.825781 0.000000 4.957358 4.561235 5.342371 3.853050 6.083896 5.007893 6.138014 2.456693 7.308220 2.824502 1.412613 2.447232 0.000000 6.022074 5.123786 5.603359 4.366341 6.757865 5.834964 6.505245 2.840245 7.494999 2.449635 2.450330 1.414176 1.415133 0.000000 3.925961 2.084761 2.643323 1.103396 4.345947 3.345052 3.880073 2.178750 5.062340 2.690128 3.436566 4.088043 4.612982 4.874678 0.000000 2.640531 2.065022 3.355403 1.104630 4.080236 2.646516 4.262690 2.173444 5.698113 3.399334 2.718470 4.581485 4.100382 4.862704 1.796383 0.000000 2.906650 3.093047 3.130793 4.461912 1.105038 2.189315 2.200370 4.986786 3.051650 5.830697 5.146087 6.683977 6.093369 6.802860 5.170880 4.777288 0.000000 2.919314 3.078301 3.124588 4.471288 1.105329 2.190271 2.199784 5.474267 3.055064 6.386940 5.883802 7.492217 7.065945 7.794061 4.948267 4.623786 1.777089 0.000000 5.753564 3.965221 2.575256 5.047844 3.577273 4.496088 2.144392 5.604454 1.102104 5.591180 6.579394 6.548397 7.408803 7.398584 4.963014 5.920873 4.012230 4.015224 0.000000 5.438310 4.277231 3.202587 5.590813 3.011377 4.294525 2.160500 6.022447 1.106855 6.238611 6.665946 7.046441 7.425653 7.602911 5.841711 6.341304 2.964116 3.461029 1.793889 0.000000 5.451464 4.272948 3.201112 5.605547 3.014639 4.300897 2.161953 6.439249 1.106938 6.768100 7.258247 7.823885 8.249927 8.508329 5.652463 6.234102 3.458217 2.971523 1.794491 1.778797 0.000000 5.546349 3.528141 3.474163 2.758577 5.557981 4.840285 4.725033 2.176555 5.547066 1.096664 3.438407 2.180299 3.921139 3.443501 2.466312 3.716485 6.082209 6.439299 5.128680 6.067702 6.431703 0.000000 2.976396 3.303196 4.507728 2.744324 4.716696 3.371226 5.166744 2.176699 6.567740 3.436952 1.096839 3.922597 2.182448 3.446161 3.764591 2.527779 4.862648 5.520920 6.902243 6.826635 7.317869 4.340687 0.000000 7.088659 5.491359 5.510395 4.735016 7.270446 6.564608 6.562980 3.447821 7.269379 2.178513 3.921690 1.095912 3.441166 2.179651 4.784738 5.527125 7.484834 8.292150 6.855936 7.480797 8.294551 2.509821 5.018502 0.000000 5.320750 5.349328 6.214700 4.727305 6.647667 5.568505 6.887566 3.447742 8.075446 3.920358 2.176681 3.441091 1.095861 2.180670 5.568367 4.808874 6.529585 7.599447 8.268049 8.107978 8.999459 5.016995 2.512048 4.347932 0.000000 7.004908 6.187590 6.609721 5.462316 7.717204 6.850557 7.461614 3.936219 8.373286 3.443268 3.443594 2.180975 2.181851 1.095976 5.950775 5.937842 7.673244 8.772620 8.251053 8.394002 9.416362 4.349632 4.352515 2.512187 2.513444 0.000000 1.2400930 0.4137966 0.3542642 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= 160 160 160 161 161 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 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= 5886 NPrTT= 30220 LenC2= 5458 LenP2D= 18599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.09D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -609.989035801380 -609.929995208229 0.059040593151 -610.179355449148 -0.249360240919 -610.196550724712 -0.017195275565 -610.258576157666 -0.062025432954 -610.263920429107 -0.005344271441 -610.264684550221 -0.000764121114 -610.264790883737 -0.000106333516 -610.264799244867 -0.000008361130 -610.264699640491 0.000099604376 -610.264699661771 -0.000000021281 -610.264699867595 -0.000000205824 -610.264699925697 -0.000000058102 -610.264699950044 -0.000000024346 -610.264699951376 -0.000000001332 -610.264699951377 -0.000000000001 -610.264699951394 -0.000000000018 -610.264699951406 -0.000000000012 -610.264699951 18 6.083412687525e+02 -3.107746430551e+03 1.046106280978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 4160749568 MDV= 4069110768 LenX= 4069110768 LenY= 4069083431 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.15098468e-01 -7.86903338e-01 2.56257888e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.029153941 0.057183203 -0.005017760 -0.016679535 0.035454841 -0.010627362 -0.005958510 -0.030275922 -0.011809119 -0.005640197 -0.003033379 -0.013272843 0.002538295 -0.014408594 -0.002022970 0.019260789 -0.031219967 0.005321297 0.032403448 -0.012507074 0.019530015 0.012174896 0.002106905 -0.012705291 -0.007839219 -0.001786070 -0.006155296 -0.003142182 -0.013500635 -0.000782412 -0.005057958 0.013369425 0.005107260 -0.003835406 -0.011766471 0.001035701 -0.005082646 0.008696028 0.006054419 -0.010981680 -0.002280608 0.007367015 0.001908476 -0.004747522 -0.002322908 0.003418846 0.005975321 0.000977131 0.003868166 0.005529348 0.007491613 0.006897564 0.006675956 0.003382069 0.000041379 -0.005996946 -0.001578617 0.003760150 -0.002413893 0.008299617 0.009461480 -0.000226136 0.000198165 0.004482930 -0.003518540 -0.003805558 0.004869642 0.004972906 -0.001670891 -0.002745343 -0.006185951 0.000436525 -0.003194648 0.005099146 0.003049682 -0.005774795 -0.001195371 0.003520517 0.057183203 0.012574455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -610.280357228049 -610.280384591775 -0.000027363726 -610.280384336216 0.000000255559 -610.280384720599 -0.000000384384 -610.280384789280 -0.000000068680 -610.280384791040 -0.000000001760 -610.280384791159 -0.000000000120 -610.280384791197 -0.000000000038 -610.280384791197 0.000000000000 -610.280384791 9 6.072879533431e+02 -3.074739503845e+03 1.030293352738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 4160749568 MDV= 4069110768 LenX= 4069110768 LenY= 4069083431 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -18.744185 -14.060087 -14.042787 -10.006692 -9.957853 -9.941839 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0.606443 0.618049 0.632059 0.660773 0.675305 0.688845 0.690482 0.710188 0.741263 0.758944 0.786719 0.805926 0.813146 0.853311 0.888036 0.906727 0.913275 0.925927 0.943028 0.963598 0.994448 1.010032 1.031673 1.052083 1.068178 1.090992 1.104492 1.121099 1.138548 1.177706 1.238401 1.258648 1.286005 1.313312 1.344902 1.403907 1.428933 1.508796 1.695349 22.299699 22.381781 22.458760 22.529807 22.555640 22.611442 22.616410 22.633814 22.658406 22.675351 22.777553 31.449211 31.498862 41.559118 29.117535 22.045271 22.047505 15.957412 15.955705 15.956962 15.954297 15.955673 15.955960 15.956217 15.955991 15.955993 15.955156 15.954908 2.094520 2.453261 1.778993 1.598369 1.772337 1.546447 1.605267 1.547087 1.633690 1.589597 1.486563 1.537836 1.441838 1.123669 1.274712 1.105765 1.322427 1.274360 1.473627 1.386494 1.299498 1.219986 1.238154 1.575040 1.502502 1.539469 1.411867 1.005064 1.647290 1.484938 1.364660 1.981800 1.177832 1.229347 2.251576 1.943511 1.795034 1.480751 1.379406 2.174007 1.772636 1.491948 1.471968 1.253952 1.400866 1.367110 1.292269 1.217540 1.152012 1.190383 1.530040 1.169850 1.218410 1.106432 1.487291 1.453890 1.349454 1.089628 1.620209 1.556333 0.981199 1.294801 1.384022 1.152293 1.588462 1.361371 1.358162 1.477896 1.868584 1.493003 1.703271 1.908214 1.487819 2.090976 1.444963 2.181784 1.504931 1.778936 1.793882 1.546169 1.877639 1.707836 1.978472 1.706479 1.449624 2.307153 2.134996 2.758715 1.996445 2.014476 2.359777 1.869446 2.445295 3.264122 2.357971 1.991982 2.051698 1.924195 2.888042 2.549038 2.031823 2.091590 2.338364 2.142626 2.447313 2.388241 2.527515 2.589703 2.571938 2.492773 3.006727 2.842049 2.880200 3.082054 2.847637 2.792578 2.898106 3.062936 2.788739 3.015171 2.583219 2.838272 2.622167 2.671625 2.640594 2.697100 2.590581 2.668506 2.705261 3.245918 2.693852 2.881466 3.493973 3.578086 3.180890 5.168992 57.409975 57.416627 57.407039 57.410885 57.406530 57.399141 57.396437 57.376648 57.385574 57.395664 57.381525 80.089749 80.051712 105.843676 6.072879533431D+02 PT1283.300S Tue Jun 6 09:47:10 2017 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 N N C C C C C C C C C C C H H H H H H H H H H H H -0.211024 -0.145575 -0.008504 -0.582383 -0.662823 0.196133 0.200530 0.497740 -0.749156 -0.397223 -0.382818 -0.233634 -0.241351 -0.239250 0.239659 0.241558 0.279082 0.276822 0.250516 0.231212 0.229579 0.247985 0.267294 0.230136 0.232327 0.233167 0.00000 -9.94184 -9.92840 -9.91453 -9.91136 -9.90594 -9.90564 -9.90497 -9.90455 -9.90228 -0.97257 -0.92710 -0.79755 -0.77051 -0.70958 -0.70075 -0.67258 -0.66588 -0.61971 -0.55743 -0.54308 -0.53173 -0.48891 -0.46262 -0.45115 -0.43971 -0.41651 -0.41019 -0.39741 -0.38522 -0.38084 -0.37650 -0.37134 -0.37055 -0.34696 -0.34187 -0.33700 -0.31966 -0.30895 -0.29881 -0.29637 -0.26040 -0.22477 -0.22454 -0.20739 -0.19976 -0.06592 -0.04065 -0.03653 -0.00989 0.06535 0.08037 0.09364 0.09678 0.10388 0.10889 0.12230 0.13086 0.13312 0.14016 0.14549 0.15251 0.15654 0.15988 0.16828 0.17522 0.18761 0.19691 0.19757 0.21476 0.22033 0.23175 0.24322 0.25096 0.26307 0.27261 0.27827 0.28630 0.29024 0.29752 0.31849 0.32540 0.33293 0.34067 0.34370 0.35621 0.36172 0.36737 0.37324 0.38110 0.38580 0.40044 0.41251 0.41405 0.42031 0.43490 0.44615 0.44765 0.46816 0.48606 0.49281 0.50176 0.51725 0.52311 0.53276 0.58609 0.58783 0.60644 0.61805 0.63206 0.66077 0.67530 0.68885 0.69048 0.71019 0.74126 0.75894 0.78672 0.80593 0.81315 0.85331 0.88804 0.90673 0.91327 0.92593 0.94303 0.96360 0.99445 1.01003 1.03167 1.05208 1.06818 1.09099 1.10449 1.12110 1.13855 1.17771 1.23840 1.25865 1.28600 1.31331 1.34490 1.40391 1.42893 1.50880 1.69535 22.29970 22.38178 22.45876 22.52981 22.55564 22.61144 22.61641 22.63381 22.65841 22.67535 22.77755 31.44921 31.49886 41.55912 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 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 -18.74418 -14.06009 -14.04279 -10.00669 -9.95785 -9.94184 -9.92840 -9.91453 -9.91136 -9.90594 -9.90564 -9.90497 -9.90455 -9.90228 -0.97257 -0.92710 -0.79755 -0.77051 -0.70958 -0.70075 -0.67258 -0.66588 -0.61971 -0.55743 -0.54308 -0.53173 -0.48891 -0.46262 -0.45115 -0.43971 -0.41651 -0.41019 -0.39741 -0.38522 -0.38084 -0.37650 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 1.13252 0.85917 0.97468 0.85449 1.20186 1.04829 1.12533 0.40884 0.24027 0.40222 1.15932 0.83093 0.83867 0.68043 1.02104 0.90850 1.10934 0.21473 0.07213 0.33450 1.16009 0.82994 0.91468 0.80969 0.92312 0.96837 0.92360 0.11656 0.16665 0.22814 1.17426 0.81417 0.73033 0.72834 0.79546 0.98865 0.87736 0.05070 0.24437 0.14938 1.17418 0.81418 0.72459 0.69122 0.91234 0.87345 0.93096 0.20384 0.08230 0.23848 1.17455 0.81417 0.79187 0.21658 0.84254 0.85463 0.78630 0.10576 0.05426 0.14188 1.17443 0.81420 0.77432 0.33517 0.84324 0.89656 0.80099 0.01380 -0.00947 0.11455 1.17441 0.81403 0.75842 0.37391 0.84932 0.91004 0.82056 -0.03423 -0.20362 0.05422 1.17418 0.81437 0.72541 0.71037 0.91193 0.90236 0.92649 0.19774 0.18051 0.21212 1.17441 0.81407 0.75413 0.54972 0.86795 0.91400 0.82616 0.12965 0.13109 0.22150 1.17440 0.81405 0.75363 0.56053 0.86566 0.92935 0.81442 0.10354 0.19768 0.15344 1.17442 0.81416 0.75597 0.51860 0.86323 0.92480 0.81520 0.09174 0.13240 0.13650 1.17442 0.81415 0.75577 0.52274 0.86471 0.91573 0.82259 0.09827 0.06481 0.20015 1.17443 0.81418 0.75615 0.52998 0.87621 0.90184 0.82224 0.17960 -0.00846 0.18851 0.51107 0.25481 0.50728 0.25104 0.50041 0.22672 0.50043 0.22769 0.50564 0.24108 0.50558 0.26139 0.50570 0.26283 0.51531 0.24841 0.51322 0.22733 0.51611 0.25888 0.51597 0.25721 0.51598 0.25597 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 N N C C C C C C C C C C C H H H H H H H H H H H H -0.247679 -0.169571 -0.040851 -0.553020 -0.645531 0.217455 0.242212 0.482935 -0.755472 -0.382656 -0.366706 -0.227021 -0.233351 -0.234680 0.234117 0.241678 0.272877 0.271883 0.253278 0.233031 0.231467 0.236279 0.259450 0.225006 0.226821 0.228048 0.00000 6.46429270e-01 -9.52128927e-01 3.96114748e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6431 -2.4201 1.0068 3.0936 -66.3649 -88.9272 -78.7574 -3.0958 1.2920 0.5222 11.6516 -10.9107 -0.7409 -3.0958 1.2920 0.5222 33.2067 -36.4722 -1.3170 -26.3274 -12.5302 34.8720 0.8822 4.2311 2.6763 -5.6299 -2838.2382 -940.6569 -361.8647 -2.7416 -72.8504 -65.5594 26.2045 4.6301 20.6981 -625.1357 -566.3644 -203.5119 2.8114 1.5224 -10.1296 0 -610.2803848 6.338E-9 2.376E-5 8.6626595,-8.1118124,-0.5508471,-2.3016625,0.9605751,0.3882396 C01 [X(C11H12N2O1)] 0.6464293 -0.9521289 0.3961147 @ 0.000002346 0.000005190 0.000005717 0.000019454 -0.000018930 0.000076039 -0.000009560 0.000039921 -0.000040425 -0.000039270 0.000015389 -0.000045721 -0.000063131 -0.000026834 -0.000107991 0.000016568 -0.000039403 0.000007278 0.000044449 0.000046662 0.000066841 0.000001785 0.000002251 0.000013089 -0.000011009 0.000002899 -0.000006866 -0.000002980 0.000005196 -0.000001926 -0.000003297 -0.000009514 -0.000000372 0.000006099 0.000004308 -0.000005070 0.000002281 -0.000013994 -0.000007919 0.000005930 -0.000001094 -0.000007732 0.000013922 -0.000001291 0.000015462 0.000007210 -0.000011594 0.000007188 0.000001346 -0.000001677 0.000007669 0.000001134 0.000011820 0.000029855 0.000003857 0.000009322 0.000002289 0.000003385 -0.000003478 0.000000987 -0.000003637 0.000004383 0.000010021 0.000001661 0.000004198 -0.000000057 -0.000003030 -0.000008935 -0.000001795 0.000003540 0.000001635 -0.000002515 -0.000002703 -0.000010533 -0.000005537 0.000003649 -0.000005895 -0.000008509 176.13049999999993 AuxInfo=1/0/N:9,14,12,13,10,11,5,4,7,8,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1/rA:26O1NN2CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;;s1s2s5;s3s5;s4;s7;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000070349 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:9,14,12,13,10,11,5,4,7,8,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1/rA:26O1NN2CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;;s1s2s5;s3s5;s4;s7;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8389.inp" -scrdir="/scratch/" chk=000070349-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000070349 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000152 0.000040 0.033090 0.013433 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.092899e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 826.8778121457 164 384 164 50 50 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 0 176.13049999999993 AuxInfo=1/0/N:9,14,12,13,10,11,5,4,7,8,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1/rA:26O1NN2CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;;s1s2s5;s3s5;s4;s7;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372139 0.000000 3.580279 1.429007 0.000000 3.011210 1.470261 2.509553 0.000000 2.541227 2.322624 2.365813 3.765731 0.000000 1.261474 1.400945 2.372379 2.559027 1.540617 0.000000 3.629376 2.215626 1.326053 3.600273 1.518221 2.385090 0.000000 3.779647 2.503861 3.280106 1.526137 4.572948 3.445038 4.351165 0.000000 5.070228 3.658326 2.467440 4.952320 2.687950 3.852630 1.498656 5.595105 0.000000 5.095520 3.422454 3.689759 2.557937 5.436930 4.563787 4.855211 1.416406 5.836965 0.000000 3.692960 3.295320 4.274547 2.551806 4.969939 3.747514 5.103263 1.418635 6.406482 2.445415 0.000000 6.076794 4.655666 4.888665 3.858376 6.473162 5.646846 5.935254 2.456737 6.816213 1.413641 2.825781 0.000000 4.957357 4.561234 5.342371 3.853049 6.083896 5.007893 6.138014 2.456693 7.308220 2.824502 1.412612 2.447232 0.000000 6.022074 5.123786 5.603360 4.366341 6.757866 5.834965 6.505246 2.840245 7.495000 2.449635 2.450329 1.414176 1.415134 0.000000 3.925962 2.084761 2.643323 1.103396 4.345948 3.345053 3.880073 2.178750 5.062340 2.690129 3.436566 4.088043 4.612982 4.874678 0.000000 2.640532 2.065021 3.355403 1.104630 4.080236 2.646516 4.262690 2.173444 5.698113 3.399334 2.718470 4.581485 4.100382 4.862704 1.796383 0.000000 2.906650 3.093046 3.130792 4.461912 1.105038 2.189315 2.200370 4.986786 3.051650 5.830697 5.146087 6.683976 6.093368 6.802860 5.170880 4.777287 0.000000 2.919314 3.078301 3.124588 4.471289 1.105329 2.190272 2.199784 5.474268 3.055063 6.386941 5.883802 7.492217 7.065945 7.794061 4.948268 4.623787 1.777089 0.000000 5.753564 3.965221 2.575256 5.047844 3.577272 4.496088 2.144392 5.604454 1.102104 5.591180 6.579394 6.548396 7.408803 7.398584 4.963014 5.920873 4.012230 4.015224 0.000000 5.438310 4.277231 3.202588 5.590813 3.011377 4.294525 2.160501 6.022447 1.106856 6.238612 6.665947 7.046441 7.425653 7.602912 5.841711 6.341304 2.964116 3.461029 1.793889 0.000000 5.451464 4.272949 3.201113 5.605548 3.014639 4.300897 2.161953 6.439249 1.106939 6.768101 7.258247 7.823886 8.249927 8.508330 5.652464 6.234102 3.458218 2.971523 1.794491 1.778797 0.000000 5.546349 3.528141 3.474163 2.758576 5.557981 4.840286 4.725033 2.176554 5.547066 1.096664 3.438407 2.180299 3.921139 3.443501 2.466312 3.716485 6.082208 6.439299 5.128680 6.067702 6.431703 0.000000 2.976396 3.303195 4.507728 2.744324 4.716696 3.371226 5.166744 2.176699 6.567740 3.436952 1.096840 3.922597 2.182447 3.446161 3.764592 2.527779 4.862648 5.520920 6.902243 6.826636 7.317870 4.340687 0.000000 7.088659 5.491358 5.510395 4.735015 7.270446 6.564608 6.562980 3.447821 7.269379 2.178512 3.921690 1.095911 3.441166 2.179652 4.784738 5.527125 7.484833 8.292150 6.855935 7.480797 8.294551 2.509821 5.018502 0.000000 5.320749 5.349328 6.214700 4.727304 6.647667 5.568505 6.887566 3.447741 8.075445 3.920357 2.176680 3.441090 1.095860 2.180669 5.568367 4.808874 6.529584 7.599447 8.268048 8.107978 8.999459 5.016995 2.512048 4.347932 0.000000 7.004907 6.187590 6.609721 5.462316 7.717204 6.850558 7.461614 3.936219 8.373286 3.443267 3.443594 2.180975 2.181851 1.095976 5.950775 5.937841 7.673244 8.772620 8.251052 8.394002 9.416362 4.349632 4.352515 2.512187 2.513444 0.000000 C11H12N2O 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 0 176.13049999999993 AuxInfo=1/0/N:9,14,12,13,10,11,5,4,7,8,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1/rA:26O1NN2CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;;s1s2s5;s3s5;s4;s7;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2400931 0.4137966 0.3542642 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= 5886 NPrTT= 30220 LenC2= 5458 LenP2D= 18599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.09D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -610.018083219805 -609.899490910230 0.118592309575 -610.196735946231 -0.297245036001 -610.237848619128 -0.041112672897 -610.273075672909 -0.035227053781 -610.279593084493 -0.006517411584 -610.280331327803 -0.000738243310 -610.280430010428 -0.000098682625 -610.280438464493 -0.000008454065 -610.280389866141 0.000048598352 -610.280388885705 0.000000980435 -610.280390160237 -0.000001274532 -610.280390145329 0.000000014909 -610.280390184063 -0.000000038734 -610.280390186360 -0.000000002297 -610.280390186465 -0.000000000105 -610.280390186503 -0.000000000038 -610.280390186500 0.000000000003 -610.280390187 18 6.072879510328e+02 -3.074739567256e+03 1.030293413891e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885053. IVT= 101858 IEndB= 101858 NGot= 4160749568 MDV= 4069110496 LenX= 4069110496 LenY= 4069083159 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= 13530 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= 4160749140 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790944. 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= 13530 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= 7.04D-15 1.23D-09 XBig12= 2.72D+02 7.52D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.04D-15 1.23D-09 XBig12= 1.08D+02 2.32D+00. 78 vectors produced by pass 2 Test12= 7.04D-15 1.23D-09 XBig12= 3.71D-01 6.04D-02. 78 vectors produced by pass 3 Test12= 7.04D-15 1.23D-09 XBig12= 1.91D-04 1.49D-03. 54 vectors produced by pass 4 Test12= 7.04D-15 1.23D-09 XBig12= 1.97D-08 1.17D-05. 4 vectors produced by pass 5 Test12= 7.04D-15 1.23D-09 XBig12= 2.04D-12 1.40D-07. 1 vectors produced by pass 6 Test12= 7.04D-15 1.23D-09 XBig12= 8.24D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 371 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.097 -0.688 135.362 -5.883 -7.975 95.148 247.048 -5.222 285.230 -14.359 -29.587 178.593 (Enter /mnt/data/applications/G09/g09/l716.exe) PT822.400S Fri Jun 9 06:43:44 2017 -18.74419 -14.06008 -14.04278 -10.00669 -9.95785 -9.94184 -9.92841 -9.91452 -9.91136 -9.90594 -9.90564 -9.90497 -9.90454 -9.90228 -0.97257 -0.92710 -0.79755 -0.77051 -0.70958 -0.70075 -0.67258 -0.66588 -0.61971 -0.55743 -0.54308 -0.53173 -0.48891 -0.46263 -0.45114 -0.43971 -0.41651 -0.41019 -0.39741 -0.38522 -0.38084 -0.37650 -0.37134 -0.37055 -0.34696 -0.34187 -0.33700 -0.31966 -0.30895 -0.29881 -0.29637 -0.26040 -0.22477 -0.22454 -0.20739 -0.19976 -0.06592 -0.04065 -0.03653 -0.00989 0.06536 0.08037 0.09364 0.09678 0.10388 0.10890 0.12231 0.13086 0.13312 0.14015 0.14549 0.15252 0.15654 0.15988 0.16829 0.17522 0.18762 0.19691 0.19757 0.21476 0.22032 0.23176 0.24324 0.25097 0.26308 0.27261 0.27827 0.28630 0.29024 0.29753 0.31850 0.32540 0.33294 0.34068 0.34370 0.35621 0.36173 0.36737 0.37325 0.38111 0.38581 0.40043 0.41254 0.41400 0.42032 0.43492 0.44616 0.44767 0.46817 0.48606 0.49281 0.50176 0.51727 0.52311 0.53277 0.58610 0.58784 0.60644 0.61806 0.63208 0.66077 0.67533 0.68885 0.69048 0.71019 0.74127 0.75894 0.78671 0.80593 0.81315 0.85331 0.88803 0.90673 0.91328 0.92593 0.94303 0.96359 0.99445 1.01004 1.03168 1.05208 1.06818 1.09099 1.10449 1.12110 1.13855 1.17770 1.23840 1.25867 1.28602 1.31332 1.34490 1.40393 1.42894 1.50880 1.69534 22.29970 22.38178 22.45876 22.52981 22.55564 22.61144 22.61641 22.63382 22.65841 22.67535 22.77755 31.44921 31.49886 41.55912 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 N N C C C C C C C C C C C H H H H H H H H H H H H -0.247674 -0.169568 -0.040916 -0.552960 -0.645563 0.217459 0.242279 0.482926 -0.755476 -0.382618 -0.366724 -0.227059 -0.233329 -0.234666 0.234095 0.241660 0.272882 0.271898 0.253279 0.233027 0.231465 0.236266 0.259447 0.225025 0.226806 0.228040 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 N N C C C C C C C C C C C -0.247674 -0.169568 -0.040916 -0.077205 -0.100783 0.217459 0.242279 0.482926 -0.037706 -0.146352 -0.107277 -0.002035 -0.006523 -0.006626 0.00000 -6.28755839e-01 -9.91339827e-01 -3.21706057e-01 1.54096822e+02 -6.88246443e-01 1.35362133e+02 -5.88322484e+00 -7.97499223e+00 9.51477833e+01 -9.0270 -0.0007 -0.0007 0.0006 3.9214 13.2042 20.3513 31.2251 48.0144 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 20.0525 31.0778 47.9839 140.9504 146.9209 166.6326 201.9084 239.0873 288.8796 337.5393 356.8487 403.0251 441.2845 461.0996 508.2925 551.6419 565.9580 600.4596 617.4366 669.7062 706.6065 758.1915 792.7949 816.6298 858.1098 880.0362 891.1768 899.4464 933.5264 981.9419 990.0785 996.9236 999.0855 1026.7594 1028.6095 1040.7258 1074.8492 1099.4157 1118.7496 1172.8915 1184.6729 1189.0200 1210.7892 1266.8222 1311.0851 1336.0082 1349.0705 1363.5952 1385.7596 1401.9118 1403.7146 1443.4541 1452.9383 1454.5939 1458.8526 1485.0462 1567.2205 1595.9418 1614.3107 1641.0692 2974.7161 3017.7363 3023.0341 3047.8233 3071.5375 3085.4831 3106.0163 3121.0768 3125.3807 3136.5287 3147.3477 3163.2955 3.9417 4.8454 4.8859 2.7374 1.5068 2.1517 4.4224 4.3853 3.3199 3.4712 2.1761 2.8172 2.3419 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