Gaussian 09 GINC-KIMIK2025 CBGUSER 000269946 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 146.07979999999998 0 1 AuxInfo=1/0/N:6,7,8,9,5,10,11,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:18OO1ONC3C3C3C3C3C3C3HHHHHHH/rB:;;s3;;s5;s5;s6;s7;s1s8s9;s2s4s5;s6;s7;s8;s9;s4;s1;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9287.inp" -scrdir="/scratch/" chk=000269946.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 17 11 4 18 11 16 6 7 11 8 12 9 13 10 14 10 15 1.3673 0.9916 1.2163 1.4107 1.0206 1.4417 1.0231 1.406 1.4078 1.4825 1.3935 1.095 1.3891 1.0933 1.4044 1.0856 1.4085 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 3 3 11 6 6 7 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 2 2 4 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 17 18 11 16 16 7 11 11 8 12 12 9 13 13 10 14 14 10 15 15 8 9 9 4 5 5 112.55 105.2053 112.6508 103.6703 118.8287 120.1685 117.5673 122.236 120.4916 119.3955 120.1126 120.3603 120.135 119.4991 118.2126 120.5631 121.2221 118.412 121.9719 119.6146 122.5738 115.092 122.3341 118.6434 125.4284 115.6349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 18 18 3 3 16 16 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 13 13 6 6 14 14 7 7 15 15 1 1 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 4 4 11 11 11 11 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 8 9 11 16 2 5 2 5 8 12 8 12 9 13 9 13 2 4 2 4 10 14 10 14 10 15 10 15 1 9 1 9 1 8 1 8 0.6486 -179.2442 -54.0788 176.1873 20.5043 -165.3756 141.9708 -43.9092 1.7543 -178.0631 179.8673 0.0499 -1.4432 177.6948 -179.4656 -0.3275 -33.5861 152.7486 144.4852 -29.1801 -0.9569 179.5715 178.8592 -0.6124 0.3555 179.9093 -178.788 0.7658 179.9725 -0.1424 -0.5596 179.3256 -179.6644 0.4425 0.771 -179.1221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3031 LenP2D= 10956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.70D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00778 0.01350 0.01694 0.01981 0.02025 0.02066 0.02079 0.02103 0.02110 0.02121 0.02124 0.02144 0.03116 0.05146 0.15191 0.15743 0.16000 0.16010 0.16036 0.16186 0.19740 0.21976 0.22589 0.23173 0.23462 0.24002 0.24874 0.25343 0.27171 0.34238 0.34418 0.34558 0.34976 0.35343 0.37096 0.40445 0.41231 0.41693 0.43805 0.44508 0.45293 0.45700 0.48517 0.48643 0.49500 0.50746 0.83662 RFO step: Lambda=-3.97593503D-08. 1 2 0.00079102 0.00000046 0.00000455 0.00000454 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.64623 1.87009 2.43424 2.71555 1.92196 2.60477 1.92237 2.67963 2.68812 2.80908 2.65859 2.06824 2.65578 2.07168 2.67886 2.07390 2.67571 2.06646 1.94208 1.74539 2.03772 1.95392 2.26379 2.07644 2.05075 2.15590 2.10777 2.06321 2.11220 2.10775 2.10985 2.06498 2.08582 2.09522 2.10214 2.08586 2.12245 2.07478 2.14630 2.03432 2.10253 2.04244 2.17258 2.06816 0.00366 -3.12922 -0.03860 -2.95398 0.03540 -3.10936 2.90319 -0.24158 0.01908 -3.11875 -3.13701 0.00834 -0.01903 3.08443 3.13799 -0.04174 -0.26193 2.88309 2.86444 -0.27372 -0.00487 3.13847 3.13285 -0.00699 0.00474 3.13237 -3.09968 0.02796 3.14086 -0.00978 -0.00249 3.13005 -3.14025 0.00983 0.01492 -3.11819 0.00002 0.00000 -0.00011 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00001 -0.00011 0.00010 0.00000 0.00009 0.00002 0.00000 -0.00003 0.00003 0.00002 0.00000 0.00004 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00008 -0.00005 0.00005 0.00003 -0.00005 0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00002 -0.00003 -0.00001 0.00004 -0.00004 -0.00002 0.00006 -0.00001 0.00001 0.00001 0.00005 0.00001 0.00053 0.00058 -0.00021 -0.00032 -0.00028 -0.00039 -0.00004 -0.00005 0.00001 0.00000 0.00003 0.00007 -0.00002 0.00002 0.00041 0.00052 0.00046 0.00058 0.00003 0.00005 0.00003 0.00006 -0.00001 0.00004 -0.00005 0.00000 -0.00004 0.00000 -0.00006 -0.00003 0.00003 -0.00001 -0.00002 -0.00005 0.00004 0.00000 -0.00011 0.00007 0.00000 0.00006 -0.00003 0.00003 0.00002 0.00012 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00011 0.00003 -0.00016 0.00000 -0.00008 -0.00009 0.00017 0.00005 -0.00007 0.00002 0.00004 0.00009 -0.00012 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00003 -0.00008 0.00011 0.00002 0.00004 -0.00092 -0.00042 0.00060 0.00062 -0.00002 -0.00001 0.00007 -0.00009 0.00007 -0.00009 -0.00006 0.00010 -0.00005 0.00011 0.00111 0.00109 0.00110 0.00108 -0.00007 -0.00009 0.00010 0.00008 0.00004 0.00008 -0.00012 -0.00008 0.00007 0.00005 0.00009 0.00007 -0.00005 -0.00003 -0.00009 -0.00007 0.00012 0.00001 -0.00022 0.00017 0.00000 0.00015 -0.00002 0.00003 -0.00001 0.00015 0.00002 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00005 -0.00012 -0.00003 -0.00018 0.00008 -0.00004 -0.00014 0.00019 0.00004 -0.00010 0.00006 0.00003 0.00008 -0.00011 -0.00004 0.00005 -0.00001 -0.00003 0.00001 0.00002 -0.00002 -0.00003 0.00005 -0.00005 -0.00007 0.00011 0.00006 0.00005 -0.00038 0.00016 0.00039 0.00031 -0.00031 -0.00039 0.00003 -0.00014 0.00008 -0.00009 -0.00003 0.00017 -0.00008 0.00012 0.00151 0.00161 0.00156 0.00166 -0.00004 -0.00004 0.00013 0.00013 0.00003 0.00012 -0.00017 -0.00008 0.00003 0.00004 0.00003 0.00004 -0.00002 -0.00004 -0.00011 -0.00012 2.64635 1.87009 2.43402 2.71572 1.92196 2.60492 1.92235 2.67966 2.68811 2.80923 2.65861 2.06824 2.65582 2.07167 2.67885 2.07389 2.67568 2.06645 1.94203 1.74526 2.03768 1.95374 2.26387 2.07639 2.05060 2.15609 2.10780 2.06311 2.11227 2.10778 2.10993 2.06487 2.08578 2.09527 2.10213 2.08584 2.12247 2.07480 2.14628 2.03429 2.10258 2.04239 2.17251 2.06827 0.00372 -3.12917 -0.03898 -2.95382 0.03579 -3.10906 2.90288 -0.24197 0.01911 -3.11889 -3.13693 0.00826 -0.01905 3.08460 3.13792 -0.04161 -0.26042 2.88470 2.86601 -0.27206 -0.00492 3.13843 3.13298 -0.00686 0.00477 3.13249 -3.09985 0.02788 3.14089 -0.00974 -0.00247 3.13009 -3.14027 0.00979 0.01481 -3.11831 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000017 0.003907 0.000791 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.092943e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 17 11 4 18 11 16 6 7 11 8 12 9 13 10 14 10 15 1.4003 0.9896 1.2881 1.437 1.0171 1.3784 1.0173 1.418 1.4225 1.4865 1.4069 1.0945 1.4054 1.0963 1.4176 1.0975 1.4159 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 3 3 11 6 6 7 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 2 2 4 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 17 18 11 16 16 7 11 11 8 12 12 9 13 13 10 14 14 10 15 15 8 9 9 4 5 5 111.2731 100.0034 116.7525 111.9517 129.7059 118.971 117.4992 123.5242 120.7662 118.2132 121.0202 120.7653 120.8854 118.3144 119.5088 120.0474 120.4437 119.5112 121.6077 118.8764 122.9742 116.5578 120.4661 117.0233 124.4797 118.4967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 18 18 3 3 16 16 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 13 13 6 6 14 14 7 7 15 1 1 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 4 4 11 11 11 11 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 8 9 11 16 2 5 2 5 8 12 8 12 9 13 9 13 2 4 2 4 10 14 10 14 10 15 10 15 1 9 1 9 1 8 1 0.2095 -179.291 -2.2115 -169.2504 2.0283 -178.1534 166.3403 -13.8415 1.0932 -178.6912 -179.7376 0.4781 -1.0903 176.7246 179.7937 -2.3914 -15.0077 165.1887 164.1205 -15.6831 -0.2792 179.8212 179.499 -0.4006 0.2715 179.4718 -177.5985 1.6019 179.9579 -0.5605 -0.1429 179.3387 -179.9229 0.5633 0.8548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.07979999999998 AuxInfo=1/0/N:6,7,8,9,5,10,11,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:18OO1ONC3C3C3C3C3C3C3HHHHHHH/rB:;;s3;;s5;s5;s6;s7;s1s8s9;s2s4s5;s6;s7;s8;s9;s4;s1;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.387584 0.000000 7.734306 2.612671 0.000000 6.393566 2.288946 1.410715 0.000000 4.136198 2.401636 3.707670 2.475038 0.000000 3.674352 2.921179 4.757231 3.704578 1.405965 0.000000 3.615302 3.599543 4.329495 2.927167 1.407827 2.438882 0.000000 2.430926 4.293184 6.031533 4.866589 2.430361 1.393456 2.820809 0.000000 2.342341 4.780317 5.692976 4.294259 2.426646 2.816723 1.389138 2.464148 0.000000 1.367281 5.033789 6.398685 5.075872 2.770978 2.400902 2.403198 1.404395 1.408464 0.000000 5.618460 1.216329 2.373869 1.441733 1.482502 2.470582 2.531077 3.762965 3.798611 4.252597 0.000000 4.582470 2.667399 4.790268 4.005231 2.164943 1.094973 3.426346 2.161405 3.911410 3.401129 2.654059 0.000000 4.489953 3.877628 4.021757 2.642285 2.173219 3.429516 1.093339 3.913947 2.149613 3.397833 2.764769 4.327224 0.000000 2.712506 4.982349 6.890388 5.812802 3.417015 2.158372 3.906346 1.085574 3.447941 2.175165 4.628439 2.494857 4.999440 0.000000 2.543137 5.728242 6.387953 4.979585 3.426355 3.904950 2.171797 3.439078 1.088738 2.164411 4.698799 4.999676 2.504187 4.332578 0.000000 6.270230 3.129108 1.928513 1.023140 2.738947 3.938946 2.933682 4.950225 4.183882 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0.17753 0.26991 -0.03612 0.05648 0.35098 0.01586 0.34992 -0.11868 -0.03844 0.04023 0.38674 -0.00520 -0.04802 -0.00466 -0.03669 0.02164 -0.05571 -0.00462 -0.00596 -0.00320 -0.00153 0.00514 -0.00001 0.00027 -0.00004 -0.00008 -0.00003 -0.00003 -0.00017 0.00002 -0.00005 -0.00004 -0.00007 0.07623 -0.00054 -0.05933 -0.03129 -0.10445 -0.00156 0.04746 -0.05352 0.07013 0.07377 0.00956 0.00924 -0.16125 0.04887 0.02639 0.06049 0.02702 0.01800 -0.02485 -0.03487 0.09749 0.06675 -0.06992 0.00821 0.07856 -0.00544 -0.01649 -0.00168 -0.03732 0.01425 -0.01048 0.02645 0.00223 -0.15085 0.04444 -0.08105 -0.12322 0.06255 0.00118 0.01075 -0.03635 0.00434 -0.01320 -0.00551 -0.02620 0.04978 0.00413 -0.00460 -0.02344 -0.03082 0.00075 -0.00428 0.01771 0.02480 -0.01530 0.02635 -0.00588 0.01943 -0.01550 0.04452 -0.01825 0.01552 0.04327 0.01214 -0.04594 0.02321 0.04253 0.04201 0.04277 -0.10597 -0.06973 -0.07846 0.02708 0.37620 -0.00181 0.03872 0.20693 -0.01974 -0.14959 0.26939 0.35799 0.35011 0.16131 0.33878 0.08061 -0.01332 0.55593 -0.01056 -0.47909 -0.61040 -0.48428 0.08898 -0.02055 0.06730 0.05519 0.03610 -0.05744 -0.02301 -0.01611 0.55468 0.20564 0.04717 0.00766 0.00121 0.00200 0.00190 0.00393 0.00106 0.00340 0.00896 -0.02470 0.00146 0.00700 0.00003 0.00069 -0.00016 0.00008 -0.00078 0.00035 0.00113 0.00026 0.00022 0.00046 0.00036 0.00576 -0.00024 0.00285 -0.01168 -0.02170 0.00061 0.01257 -0.01668 0.02801 0.02844 0.00906 0.00763 -0.11130 0.03134 0.01826 0.05383 0.02475 0.00439 -0.01624 -0.02125 0.05965 0.03598 -0.03523 0.00130 0.04504 -0.00710 -0.05453 0.01637 -0.03322 0.01137 -0.01781 0.17324 0.02704 -0.80246 0.32720 -0.57775 -0.77516 0.47160 0.03627 0.09802 -0.34232 0.07810 -0.21510 0.12754 -0.49728 0.10970 0.07899 0.11712 -0.25169 -0.38368 -0.06105 0.01005 0.21299 0.12459 -0.00391 0.00940 -0.08062 0.04032 -0.11722 -0.00197 0.06187 0.00442 0.18720 0.13005 -0.27458 0.05374 -0.02596 -0.07904 0.02479 -0.04051 0.07201 0.05807 0.11181 -0.12724 -0.01412 0.14415 0.16198 0.19815 0.48959 -0.03534 0.51369 -1.30657 -0.70125 -0.47494 0.38400 -0.16131 -0.82338 0.20425 0.41544 0.83232 0.01631 -0.15937 0.57556 -0.40055 -0.04089 0.14977 0.06717 -0.11476 0.02115 -0.19419 -0.00389 -0.06725 -0.03310 0.02422 -0.02849 -0.03178 -0.03459 0.01486 -0.01683 -0.00028 -0.03440 -0.00276 0.01135 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 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1.05755 1.13004 0.07643 0.25851 0.37119 1.17427 0.81400 0.75126 0.43067 0.89374 0.92210 0.82629 -0.06465 -0.23419 0.20885 1.17438 0.81401 0.75598 0.54447 0.92653 0.93948 0.74980 0.06562 0.14174 0.21157 1.17437 0.81402 0.75286 0.54659 0.93428 0.92716 0.76216 0.07384 0.12518 0.23340 1.17428 0.81413 0.74494 0.52616 0.93043 0.90946 0.81828 0.11885 0.10497 0.26748 1.17431 0.81411 0.75020 0.52784 0.92872 0.91994 0.79611 0.06031 0.14655 0.23480 1.17445 0.81402 0.78288 0.28287 0.77028 0.96658 0.80472 -0.01158 -0.07375 0.17660 1.17448 0.81390 0.79453 0.24884 0.92666 0.81402 0.77585 0.10089 0.07048 0.16049 0.51161 0.22256 0.51519 0.22007 0.51701 0.24770 0.51222 0.22521 0.49708 0.18891 0.48130 0.15832 0.46193 0.15864 3.1255 -0.0636 -1.0119 3.2858 -61.9050 -59.6415 -65.1230 10.1549 -3.4415 -2.3124 0.3182 2.5816 -2.8998 10.1549 -3.4415 -2.3124 39.4949 10.6948 -7.0503 18.9199 40.0423 6.6714 -4.9001 1.9756 -7.8702 -3.0824 -1942.5542 -382.7111 -100.8165 80.0586 -123.3140 -28.4091 -2.8304 16.6004 9.8810 -430.4925 -371.8542 -87.7481 -23.4536 17.9588 -3.9342 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:6,7,8,9,5,10,11,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:18OO1ONC3C3C3C3C3C3C3HHHHHHH/rB:;;s3;;s5;s5;s6;s7;s1s8s9;s2s4s5;s6;s7;s8;s9;s4;s1;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.509492 0.000000 7.914700 2.614385 0.000000 6.511778 2.274362 1.437008 0.000000 4.229414 2.457034 3.765834 2.462680 0.000000 3.742746 2.892948 4.867643 3.718780 1.418000 0.000000 3.688496 3.736884 4.380577 2.948074 1.422492 2.447088 0.000000 2.476143 4.295609 6.160050 4.904805 2.455801 1.406865 2.826993 0.000000 2.395566 4.906080 5.779947 4.345805 2.458411 2.828496 1.405379 2.459642 0.000000 1.400323 5.126271 6.538769 5.151447 2.830516 2.439981 2.437289 1.417592 1.415927 0.000000 5.715296 1.288144 2.397532 1.378386 1.486499 2.483335 2.562974 3.789850 3.842195 4.315715 0.000000 4.650849 2.538294 4.896258 3.996709 2.162399 1.094467 3.430207 2.182690 3.922662 3.440963 2.645607 0.000000 4.548128 4.082611 4.053916 2.680814 2.196892 3.448856 1.096286 3.922436 2.153710 3.421331 2.822398 4.344517 0.000000 2.745343 4.949557 7.038408 5.859465 3.448725 2.174828 3.924439 1.097459 3.455215 2.188734 4.657872 2.520442 5.019754 0.000000 2.587027 5.878878 6.460744 5.034950 3.458481 3.921643 2.186727 3.440873 1.093524 2.167050 4.744998 5.015865 2.498843 4.345812 0.000000 6.432216 3.241169 2.047625 1.017272 2.797779 4.156195 2.807095 5.160345 4.145025 5.150045 2.174021 4.627327 2.251870 6.182567 4.656205 0.000000 0.989607 6.811171 8.461518 7.100336 4.710599 3.939409 4.418329 2.544961 3.242521 1.986399 6.167927 4.682132 5.363185 2.391581 3.561285 7.120339 0.000000 7.959400 1.944556 1.017060 1.899252 3.730413 4.602823 4.630359 5.974853 5.995270 6.560546 2.246281 4.419194 4.519724 6.748491 6.796515 2.779602 8.404236 0.000000 3.4624532 0.5396138 0.4693334 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3029 LenP2D= 10921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.88D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -550.428330384641 -550.359191618154 0.069138766487 -550.562170452798 -0.202978834644 -550.603053992498 -0.040883539700 -550.634632879438 -0.031578886940 -550.636894028085 -0.002261148647 -550.637107218242 -0.000213190157 -550.637145419800 -0.000038201558 -550.637150887997 -0.000005468198 -550.637196296731 -0.000045408734 -550.637196175643 0.000000121088 -550.637196423087 -0.000000247444 -550.637196437248 -0.000000014160 -550.637196440971 -0.000000003723 -550.637196441621 -0.000000000651 -550.637196441635 -0.000000000014 -550.637196441648 -0.000000000013 -550.637196442 17 5.486590899589e+02 -2.431874747671e+03 7.611758108495e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31078473. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22966646e+00 -2.50304497e-02 -3.98098987e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.029482304 0.001134573 -0.002215014 -0.034868923 0.060798541 0.023107207 -0.043144598 0.009524644 0.016133595 0.027814123 0.005796665 -0.004864273 -0.010215022 0.001245427 -0.000603549 -0.005322156 0.010465424 -0.000926287 -0.007578032 -0.010014426 -0.000432525 -0.001773011 -0.000918241 0.000841912 0.002573179 -0.000412310 -0.000119159 -0.003334105 -0.004323348 0.000575159 0.027345711 -0.062711307 -0.016902876 -0.001196532 -0.000710076 0.000272181 -0.001312915 -0.000449863 0.000790100 0.004738779 0.005784138 -0.001655701 0.002483611 -0.001625808 0.000552699 0.008824860 -0.004398394 0.001332911 -0.001060431 -0.002201190 0.000516584 0.006543157 -0.006984448 -0.016402963 0.062711307 0.016840174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -550.652617798895 -550.652644980808 -0.000027181912 -550.652644547469 0.000000433338 -550.652645120813 -0.000000573344 -550.652645153262 -0.000000032449 -550.652645165494 -0.000000012232 -550.652645165586 -0.000000000092 -550.652645165586 0.000000000000 -550.652645165593 -0.000000000007 -550.652645166 9 5.481494336350e+02 -2.420238763890e+03 7.555610488637e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077840. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 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 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 -18.813022 -18.810374 -18.747305 -14.083055 -10.014121 -9.991045 -9.935335 -9.934837 -9.928797 -9.927172 -9.924947 -1.016750 -0.991723 -0.934503 -0.806814 -0.787740 -0.702650 -0.700378 -0.607662 -0.588215 -0.562308 -0.515057 -0.505667 -0.481997 -0.437153 -0.415108 -0.399604 -0.396293 -0.391117 -0.375070 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13231 0.85944 0.94952 0.89749 1.01224 1.13620 1.30618 0.26488 0.34162 0.52255 1.13253 0.85921 0.96787 0.88040 1.21247 1.08225 1.07762 0.41094 0.31092 0.41242 1.13255 0.85919 0.96825 0.92858 0.86147 1.12915 1.37716 0.25535 0.32269 0.54153 1.15925 0.83105 0.83818 0.72115 0.82117 1.02133 1.20359 0.10413 0.20042 0.44285 1.17431 0.81400 0.75115 0.44403 0.88407 0.92065 0.81898 -0.07137 -0.27585 0.22614 1.17441 0.81402 0.75629 0.56167 0.92112 0.94666 0.73541 0.05834 0.14955 0.21319 1.17439 0.81406 0.75122 0.55368 0.92348 0.92455 0.76152 0.09042 0.09354 0.24301 1.17432 0.81416 0.74498 0.53965 0.92307 0.90731 0.80626 0.10184 0.09187 0.27303 1.17434 0.81413 0.75036 0.53746 0.91966 0.92197 0.78831 0.06252 0.13702 0.24086 1.17450 0.81405 0.78016 0.30956 0.75921 0.96304 0.79574 -0.01010 -0.07201 0.19175 1.17447 0.81403 0.78845 0.22311 0.91532 0.82233 0.77212 0.06048 0.04345 0.17867 0.50900 0.21350 0.51680 0.26159 0.51227 0.25963 0.51039 0.23220 0.48932 0.17875 0.48296 0.15664 0.45689 0.16387 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C H H H H H H H -0.422442 -0.346630 -0.375908 -0.343107 0.313895 -0.330658 -0.329875 -0.376484 -0.346635 0.294097 0.207564 0.277498 0.221604 0.228098 0.257410 0.331928 0.360399 0.379245 0.00000 1.37940825e+00 -2.33826607e-01 -3.69954582e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5061 -0.5943 -0.9403 3.6783 -66.3994 -57.1194 -67.0240 10.2108 0.2136 -1.2403 -2.8851 6.3949 -3.5098 10.2108 0.2136 -1.2403 60.8445 1.2040 -2.8912 17.1954 50.3492 -7.3467 -1.7351 5.3996 -4.7513 -4.1113 -2158.5071 -385.4710 -76.6314 32.0453 -7.8436 -6.8475 3.0635 24.8174 9.3385 -434.4298 -394.4301 -92.0672 -7.0449 16.8851 -12.4863 0 -550.6526452 4.393E-9 2.614E-5 -2.1449927,4.7544193,-2.6094266,7.5915122,0.1587866,-0.9221324 C01 [X(C7H7N1O3)] 1.3794082 -0.2338266 -0.3699546 @ 0.000019870 -0.000014338 -0.000002138 0.000058424 -0.000092932 -0.000026292 -0.000029935 -0.000026123 -0.000016007 0.000011629 0.000007332 0.000044395 0.000005332 -0.000014177 -0.000004041 0.000019580 0.000007726 0.000015487 0.000004648 0.000021689 -0.000000867 -0.000000280 -0.000002515 -0.000005902 0.000002386 -0.000008979 0.000000450 -0.000028215 0.000005336 -0.000003494 -0.000067883 0.000102369 0.000011344 -0.000002545 -0.000005407 -0.000005904 0.000011599 -0.000004719 -0.000000769 0.000005451 -0.000005289 -0.000005815 -0.000000381 -0.000001886 -0.000001502 -0.000022889 0.000016816 -0.000003276 -0.000004711 -0.000004378 -0.000003532 0.000017920 0.000019475 0.000007861 146.07979999999998 AuxInfo=1/0/N:6,7,8,9,5,10,11,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:18OO1ONC3C3C3C3C3C3C3HHHHHHH/rB:;;s3;;s5;s5;s6;s7;s1s8s9;s2s4s5;s6;s7;s8;s9;s4;s1;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000269946 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H7NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.07979999999998 0 1 AuxInfo=1/0/N:6,7,8,9,5,10,11,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:18OO1ONC3C3C3C3C3C3C3HHHHHHH/rB:;;s3;;s5;s5;s6;s7;s1s8s9;s2s4s5;s6;s7;s8;s9;s4;s1;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9931.inp" -scrdir="/scratch/" chk=000269946-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 000269946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000124 0.000034 0.011351 0.002730 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.060647e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 565.8756687587 124 292 124 40 40 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:6,7,8,9,5,10,11,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:18OO1ONC3C3C3C3C3C3C3HHHHHHH/rB:;;s3;;s5;s5;s6;s7;s1s8s9;s2s4s5;s6;s7;s8;s9;s4;s1;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.509492 0.000000 7.914700 2.614385 0.000000 6.511778 2.274362 1.437008 0.000000 4.229414 2.457034 3.765834 2.462679 0.000000 3.742746 2.892948 4.867642 3.718779 1.418001 0.000000 3.688496 3.736884 4.380577 2.948074 1.422492 2.447087 0.000000 2.476142 4.295608 6.160050 4.904805 2.455801 1.406866 2.826992 0.000000 2.395566 4.906079 5.779947 4.345805 2.458411 2.828496 1.405379 2.459641 0.000000 1.400323 5.126270 6.538768 5.151447 2.830516 2.439982 2.437288 1.417592 1.415926 0.000000 5.715296 1.288144 2.397532 1.378386 1.486499 2.483334 2.562973 3.789850 3.842195 4.315714 0.000000 4.650848 2.538295 4.896258 3.996709 2.162398 1.094466 3.430207 2.182690 3.922662 3.440962 2.645607 0.000000 4.548128 4.082611 4.053916 2.680814 2.196893 3.448856 1.096286 3.922436 2.153710 3.421331 2.822398 4.344517 0.000000 2.745342 4.949557 7.038408 5.859465 3.448725 2.174828 3.924438 1.097459 3.455215 2.188734 4.657872 2.520441 5.019753 0.000000 2.587027 5.878877 6.460743 5.034950 3.458481 3.921643 2.186727 3.440872 1.093524 2.167050 4.744998 5.015865 2.498843 4.345811 0.000000 6.432216 3.241169 2.047625 1.017272 2.797779 4.156194 2.807095 5.160345 4.145025 5.150045 2.174020 4.627327 2.251870 6.182566 4.656205 0.000000 0.989607 6.811171 8.461518 7.100337 4.710600 3.939410 4.418329 2.544961 3.242521 1.986399 6.167927 4.682131 5.363186 2.391582 3.561286 7.120340 0.000000 7.959400 1.944557 1.017059 1.899252 3.730413 4.602822 4.630359 5.974853 5.995270 6.560546 2.246281 4.419194 4.519724 6.748491 6.796515 2.779602 8.404236 0.000000 C7H7NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:6,7,8,9,5,10,11,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:18OO1ONC3C3C3C3C3C3C3HHHHHHH/rB:;;s3;;s5;s5;s6;s7;s1s8s9;s2s4s5;s6;s7;s8;s9;s4;s1;s3;/rC:;;;;;;;;;;;;;;;;;; 3.4624540 0.5396139 0.4693335 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= 3240 NPrTT= 16905 LenC2= 3029 LenP2D= 10921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.88D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -550.438645101273 -550.265612111460 0.173032989813 -550.577011448558 -0.311399337098 -550.632748331423 -0.055736882865 -550.647657982560 -0.014909651137 -550.652249297648 -0.004591315088 -550.652564800114 -0.000315502466 -550.652591518306 -0.000026718192 -550.652598686559 -0.000007168253 -550.652660842931 -0.000062156372 -550.652660679627 0.000000163303 -550.652661011121 -0.000000331494 -550.652660998900 0.000000012222 -550.652661036403 -0.000000037503 -550.652661037273 -0.000000000870 -550.652661037301 -0.000000000028 -550.652661037309 -0.000000000008 -550.652661037 17 5.481493995421e+02 -2.420238804112e+03 7.555610747738e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078044. IVT= 66406 IEndB= 66406 NGot= 939524096 MDV= 909422566 LenX= 909422566 LenY= 909406749 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= 7750 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31069003. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.89D-15 1.75D-09 XBig12= 4.23D+02 1.24D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.89D-15 1.75D-09 XBig12= 9.47D+01 2.30D+00. 54 vectors produced by pass 2 Test12= 5.89D-15 1.75D-09 XBig12= 6.56D-01 1.16D-01. 54 vectors produced by pass 3 Test12= 5.89D-15 1.75D-09 XBig12= 4.05D-04 2.36D-03. 43 vectors produced by pass 4 Test12= 5.89D-15 1.75D-09 XBig12= 7.69D-08 2.91D-05. 6 vectors produced by pass 5 Test12= 5.89D-15 1.75D-09 XBig12= 5.94D-12 3.68D-07. 2 vectors produced by pass 6 Test12= 5.89D-15 1.75D-09 XBig12= 8.51D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 267 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.080 3.859 97.249 -0.901 -0.773 38.233 310.731 6.815 226.160 -2.578 0.645 55.385 (Enter /mnt/data/applications/G09/g09/l716.exe) PT465.400S 2018-03-17T16:36:12.000+01:00 -18.81302 -18.81037 -18.74730 -14.08305 -10.01412 -9.99105 -9.93534 -9.93484 -9.92880 -9.92717 -9.92495 -1.01675 -0.99172 -0.93450 -0.80682 -0.78774 -0.70265 -0.70038 -0.60766 -0.58821 -0.56231 -0.51506 -0.50567 -0.48200 -0.43715 -0.41511 -0.39960 -0.39629 -0.39112 -0.37507 -0.35623 -0.34951 -0.33448 -0.31998 -0.31341 -0.28998 -0.25016 -0.23040 -0.21896 -0.19654 -0.07835 -0.05925 -0.00238 0.01137 0.01648 0.05056 0.08201 0.09559 0.10032 0.12605 0.14193 0.15470 0.15724 0.17985 0.19810 0.20683 0.24580 0.24959 0.25228 0.27491 0.28684 0.29663 0.31544 0.32880 0.34446 0.35003 0.36287 0.37086 0.37405 0.38402 0.40102 0.40660 0.41900 0.42487 0.43570 0.45081 0.47971 0.48794 0.50036 0.52334 0.54852 0.60294 0.61049 0.61315 0.63732 0.64855 0.67838 0.68958 0.69653 0.71646 0.73779 0.78998 0.80426 0.83691 0.85650 0.88263 0.89864 0.93324 0.94912 0.96641 0.98516 1.02599 1.03201 1.05607 1.09106 1.16823 1.20683 1.28927 1.32000 1.43698 1.61371 1.67309 1.69823 22.23444 22.46886 22.55120 22.55465 22.64154 22.68389 22.75554 31.42507 41.44824 41.49736 41.54562 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C H H H H H H H -0.422448 -0.346623 -0.375911 -0.343072 0.313852 -0.330616 -0.329822 -0.376515 -0.346619 0.294125 0.207504 0.277497 0.221578 0.228100 0.257404 0.331922 0.360395 0.379248 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N C C C C C C C -0.062053 -0.346623 0.003337 -0.011150 0.313852 -0.053120 -0.108244 -0.148415 -0.089215 0.294125 0.207504 0.00000 1.37571739e+00 -2.86580430e-01 -3.45836955e-01 1.59079938e+02 3.85924605e+00 9.72487330e+01 -9.01326792e-01 -7.72863651e-01 3.82328850e+01 -7.0369 -0.0006 -0.0004 -0.0003 7.2020 9.4029 42.6336 87.3904 134.7114 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 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 42.6225 87.3815 134.7082 178.7034 271.6870 299.3709 315.6636 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