Gaussian 09 GINC-KIMIK2021 CBGUSER 000170576 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.0838 0 1 AuxInfo=1/0/N:11,10,7,6,5,9,8,4,3,2,1/CRV:1.3,6.3,7.3,9.1/rA:23OOO1CCCCC3C3CC3HHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s4;s2s3;s8;s9;s9;s5;s5;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24984.inp" -scrdir="/scratch/" chk=000170576.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170576 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 (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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 4 5 6 8 8 5 6 7 12 13 14 15 16 17 18 9 10 11 19 20 21 22 23 1.4209 1.4335 1.4316 1.3608 1.2229 1.4853 1.5138 1.4676 1.0827 1.0829 1.0965 1.0972 1.0952 1.0957 1.0951 1.4895 1.4981 1.341 1.095 1.095 1.0953 1.0856 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 1 5 5 6 1 1 4 4 12 2 2 2 4 4 14 4 4 4 16 16 17 2 2 3 8 8 10 9 9 9 19 19 20 9 9 22 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 8 6 7 6 7 7 12 13 12 13 13 4 14 15 14 15 15 16 17 18 17 18 18 3 9 9 10 11 11 19 20 21 20 21 21 22 23 23 115.697 112.2337 115.0486 118.6655 121.77 115.993 117.3615 117.4832 119.3218 119.0188 114.1926 109.0099 109.5481 108.8306 110.5363 110.4745 108.4148 111.0934 112.0867 110.6653 107.3682 107.9976 107.4407 125.8775 109.57 124.5525 120.317 117.3156 122.3674 110.5622 110.5565 111.9338 108.7201 107.4674 107.4648 120.826 122.6836 116.4905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 6 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 2 2 3 3 8 8 8 11 11 11 8 8 10 10 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 6 6 6 8 8 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 4 14 15 3 9 12 13 12 13 2 14 15 2 14 15 2 14 15 16 17 18 16 17 18 16 17 18 10 11 10 11 19 20 21 19 20 21 22 23 22 23 179.9992 -58.9327 59.4433 0.0031 -179.9466 5.7128 153.8248 -152.1191 -4.0071 -126.293 113.2445 -6.752 -60.4708 179.0667 59.0702 98.6198 -21.8426 -141.8391 -75.5084 44.6118 164.5292 -143.2902 -23.17 96.7474 58.3228 178.443 -61.6395 -0.0518 179.9501 179.9977 -0.0004 -60.2534 60.1954 179.9674 119.7446 -119.8066 -0.0346 -179.9932 -0.0037 0.0088 179.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3859 LenP2D= 13415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.63D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00202 0.00784 0.00904 0.01268 0.01427 0.02231 0.02284 0.02853 0.02930 0.03202 0.04265 0.05332 0.05542 0.06044 0.06162 0.06194 0.07223 0.07290 0.10847 0.13656 0.14794 0.15369 0.15931 0.16000 0.16005 0.16009 0.16023 0.16033 0.16043 0.16184 0.16547 0.17246 0.19700 0.22113 0.23060 0.24547 0.25013 0.25075 0.26846 0.28572 0.29922 0.32333 0.32869 0.33947 0.34062 0.34181 0.34214 0.34227 0.34244 0.34312 0.34482 0.34883 0.35302 0.35434 0.35650 0.35747 0.36359 0.39127 0.40627 0.52206 0.58041 0.89858 RFO step: Lambda=-2.49965382D-08. 1 2 0.00050278 0.00000016 0.00000014 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.87418 2.85910 2.81849 2.65467 2.37211 2.83194 2.86909 2.86453 2.07373 2.07292 2.08874 2.08600 2.08831 2.08407 2.08784 2.83575 2.86199 2.57358 2.08814 2.08754 2.08449 2.06975 2.07015 2.01325 1.94440 2.01759 2.06409 2.10662 2.04046 2.00316 2.00083 2.09166 2.07678 2.02057 1.86106 1.90041 1.91012 1.95210 1.94764 1.89173 1.93229 1.93424 1.91970 1.88729 1.88919 1.90007 2.13291 1.93937 2.21091 2.07723 2.04263 2.16332 1.93772 1.93838 1.93242 1.85869 1.89631 1.89816 2.11827 2.10351 2.06140 -3.07462 -0.96554 1.09944 -0.00441 3.13704 0.06392 2.73409 -2.66692 0.00325 -2.78102 1.42649 -0.69606 -1.61792 2.58958 0.46703 1.12843 -0.94725 -3.06980 -1.34020 0.75397 2.85588 -2.54520 -0.45103 1.65088 1.00181 3.09597 -1.08530 -0.00165 3.14060 3.13979 -0.00114 -1.04102 1.02355 3.13425 2.09986 -2.11875 -0.00806 3.14131 -0.00048 0.00042 -3.14137 -0.00002 -0.00004 0.00008 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00005 0.00005 0.00020 -0.00002 -0.00010 0.00000 -0.00007 -0.00007 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00010 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00010 -0.00003 -0.00009 0.00004 -0.00007 0.00006 -0.00005 -0.00001 -0.00002 -0.00002 0.00006 -0.00003 -0.00008 -0.00008 0.00001 0.00004 0.00011 0.00005 -0.00002 0.00012 -0.00005 -0.00005 -0.00006 0.00002 -0.00002 0.00000 0.00006 0.00002 -0.00008 0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00003 0.00000 0.00008 -0.00008 0.00024 0.00020 0.00024 0.00005 -0.00003 0.00000 0.00006 -0.00012 -0.00007 0.00007 0.00017 -0.00002 0.00008 0.00018 -0.00001 0.00016 0.00027 0.00008 -0.00054 -0.00058 -0.00059 -0.00050 -0.00054 -0.00054 -0.00062 -0.00066 -0.00066 -0.00005 -0.00005 -0.00013 -0.00013 0.00008 0.00012 0.00009 0.00008 0.00012 0.00009 -0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00017 0.00010 -0.00005 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00005 0.00002 0.00002 0.00001 -0.00006 -0.00004 -0.00003 -0.00005 0.00006 0.00003 0.00003 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00007 -0.00003 -0.00004 -0.00004 -0.00002 0.00006 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00000 -0.00003 0.00030 0.00033 0.00031 0.00003 0.00004 0.00007 -0.00001 0.00007 -0.00002 0.00004 0.00008 -0.00003 -0.00003 0.00000 -0.00010 -0.00004 0.00000 -0.00011 -0.00033 -0.00033 -0.00034 -0.00026 -0.00026 -0.00026 -0.00025 -0.00025 -0.00026 -0.00009 -0.00001 -0.00008 0.00000 0.00043 0.00040 0.00039 0.00034 0.00031 0.00030 -0.00024 0.00021 -0.00016 0.00030 0.00002 -0.00011 0.00031 -0.00006 -0.00008 0.00002 -0.00006 -0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00009 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00007 -0.00002 -0.00007 0.00003 -0.00009 0.00010 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00006 -0.00011 -0.00013 0.00007 0.00008 0.00015 0.00005 -0.00005 0.00011 -0.00004 -0.00004 -0.00004 0.00009 -0.00005 -0.00004 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00008 -0.00011 0.00054 0.00052 0.00056 0.00008 0.00001 0.00007 0.00004 -0.00006 -0.00009 0.00011 0.00024 -0.00005 0.00005 0.00018 -0.00011 0.00013 0.00026 -0.00003 -0.00087 -0.00092 -0.00093 -0.00075 -0.00080 -0.00081 -0.00087 -0.00091 -0.00092 -0.00014 -0.00006 -0.00021 -0.00013 0.00051 0.00053 0.00048 0.00042 0.00044 0.00039 -0.00027 0.00022 -0.00018 0.00030 2.87420 2.85898 2.81880 2.65460 2.37203 2.83196 2.86904 2.86447 2.07372 2.07291 2.08871 2.08597 2.08831 2.08408 2.08784 2.83584 2.86198 2.57355 2.08813 2.08754 2.08449 2.06976 2.07015 2.01318 1.94438 2.01752 2.06412 2.10653 2.04055 2.00316 2.00083 2.09165 2.07677 2.02057 1.86100 1.90030 1.90999 1.95217 1.94772 1.89187 1.93234 1.93419 1.91981 1.88725 1.88915 1.90003 2.13300 1.93932 2.21087 2.07724 2.04263 2.16331 1.93776 1.93836 1.93242 1.85870 1.89631 1.89813 2.11830 2.10359 2.06130 -3.07408 -0.96502 1.09999 -0.00433 3.13705 0.06399 2.73413 -2.66698 0.00317 -2.78091 1.42673 -0.69611 -1.61788 2.58976 0.46692 1.12856 -0.94699 -3.06983 -1.34107 0.75305 2.85495 -2.54595 -0.45183 1.65007 1.00094 3.09507 -1.08622 -0.00179 3.14055 3.13957 -0.00127 -1.04052 1.02408 3.13473 2.10028 -2.11831 -0.00767 3.14104 -0.00026 0.00024 -3.14107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000011 0.001981 0.000503 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.047183e-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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 4 5 6 8 8 5 6 7 12 13 14 15 16 17 18 9 10 11 19 20 21 22 23 1.521 1.513 1.4915 1.4048 1.2553 1.4986 1.5183 1.5158 1.0974 1.0969 1.1053 1.1039 1.1051 1.1028 1.1048 1.5006 1.5145 1.3619 1.105 1.1047 1.1031 1.0953 1.0955 -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|-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 6 1 1 5 5 6 1 1 4 4 12 2 2 2 4 4 14 4 4 4 16 16 17 2 2 3 8 8 10 9 9 9 19 19 20 9 9 22 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 8 6 7 6 7 7 12 13 12 13 13 4 14 15 14 15 15 16 17 18 17 18 18 3 9 9 10 11 11 19 20 21 20 21 21 22 23 23 115.3508 111.4059 115.5993 118.2636 120.7003 116.9096 114.7726 114.639 119.8431 118.9908 115.7702 106.6309 108.8857 109.4417 111.8472 111.5915 108.388 110.7118 110.8238 109.9909 108.1336 108.2425 108.8658 122.2069 111.1176 126.6756 119.0164 117.0343 123.9493 111.023 111.061 110.7194 106.4953 108.6505 108.7564 121.3679 120.5223 118.1098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 6 6 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 2 2 3 3 8 8 8 11 11 11 8 8 10 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 8 8 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 4 14 15 3 9 12 13 12 13 2 14 15 2 14 15 2 14 15 16 17 18 16 17 18 16 17 18 10 11 10 11 19 20 21 19 20 21 22 23 22 -176.1626 -55.3214 62.9931 -0.2525 179.7392 3.6624 156.6519 -152.8032 0.1863 -159.3405 81.7316 -39.8811 -92.7002 148.3718 26.7591 64.6543 -54.2736 -175.8863 -76.7877 43.1992 163.6298 -145.8291 -25.8422 94.5884 57.3994 177.3863 -62.1831 -0.0947 179.9434 179.8965 -0.0654 -59.6462 58.6452 179.5792 120.313 -121.3956 -0.4617 179.9839 -0.0275 0.0239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.0838 AuxInfo=1/0/N:11,10,7,6,5,9,8,4,3,2,1/CRV:1.3,6.3,7.3,9.1/rA:23OOO1CCCCC3C3CC3HHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s4;s2s3;s8;s9;s9;s5;s5;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.465329 0.000000 5.011290 2.301734 0.000000 1.420889 2.398523 4.203596 0.000000 1.433467 3.006970 5.001746 1.485302 0.000000 2.436871 1.431592 2.714816 1.513814 2.579712 0.000000 2.436899 3.314979 5.041387 1.467582 2.579786 2.528389 0.000000 4.619746 1.360845 1.222899 3.658746 4.289260 2.364500 4.519286 0.000000 5.725353 2.329909 2.404232 4.712628 5.081842 3.661670 5.500104 1.489514 0.000000 5.789967 2.701590 3.732507 4.746598 4.824215 4.127418 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0.17649 -0.39401 -0.20152 -0.06938 -0.04126 0.22813 -1.02025 -0.47654 0.97804 0.21978 -0.26843 0.36931 -0.73740 0.23548 -0.54837 -0.55553 0.01584 -0.89470 -0.13629 -1.03414 0.55081 -0.49085 -1.20940 0.02358 0.04409 -0.43876 0.06331 0.37527 0.71941 -0.06586 -0.02273 -0.29215 0.28549 0.35022 -0.37791 -2.71143 -0.02343 1.16282 -0.13768 0.69268 0.04413 0.21804 0.07279 -0.12076 0.01981 -0.87135 0.02421 0.08068 0.22110 -0.79771 0.43813 1.12255 0.10434 0.06032 0.02994 -0.12777 -0.05876 -0.11169 0.08010 1.73305 0.21123 -3.03704 -1.40793 -1.42363 -0.57340 0.19303 -0.08004 -0.71300 -0.02764 -0.05144 0.09127 0.03764 -0.05915 -0.03415 -0.01889 0.05774 0.05083 -0.04412 0.05965 0.00005 0.00001 0.00001 -0.00041 -0.00007 0.00005 -0.00003 -0.00020 -0.00027 -0.00002 0.00005 0.00172 -0.00056 0.00318 0.04033 0.02753 -0.03023 -0.08381 0.00236 -0.05350 0.03694 0.05783 0.04302 -0.07808 -0.16083 -0.01472 -0.03544 -0.00849 -0.03562 -0.02110 0.00569 0.07821 0.06489 0.01528 0.06784 -0.15780 0.08961 0.00337 -0.00373 -0.00012 -0.00329 -0.00174 0.00003 -0.00368 -0.00966 -0.01615 -0.00011 -0.03939 -0.03864 0.02442 -0.05431 0.02486 -0.01519 0.04312 -0.01170 -0.00372 -0.00557 -0.01902 -0.01733 -0.03232 0.08168 -0.09506 -0.00862 -0.07125 0.00478 0.02057 0.00345 0.01267 0.09948 -0.04499 -0.04633 -0.02794 0.05684 0.03170 0.07014 -0.00736 -0.09740 0.10182 -0.02012 0.00502 0.02978 -0.01686 -0.00303 -0.00920 -0.02624 0.05756 -0.00195 0.08352 0.01470 -0.10672 0.02393 0.00786 -0.09191 0.04033 -0.06384 0.13689 -0.06015 0.07284 -0.08351 -0.12216 0.28474 0.07883 -0.04972 -0.16024 0.00935 -0.00549 -0.17934 -0.00404 0.07353 0.16324 0.15574 -0.09152 -0.04163 -0.08252 -0.39650 0.74662 -0.96492 0.49447 -0.47755 -0.18609 -0.01741 0.01460 -0.08303 0.02621 -0.00252 -0.00113 0.00073 -0.00352 -0.01099 -0.00231 -0.00404 0.00118 -0.00146 0.00265 -0.00084 -0.00005 -0.00037 0.00344 0.00027 -0.00056 0.00012 -0.00100 0.00128 0.00015 -0.00130 0.01488 -0.00287 -0.00191 0.00091 0.00429 -0.01319 -0.00404 -0.00124 -0.04125 0.01937 0.03484 0.01734 -0.02796 -0.03784 0.00189 -0.03612 0.00059 -0.01005 -0.00297 0.00118 0.03518 0.02519 0.02618 0.07418 -0.12273 0.08172 -0.00588 0.00241 0.00109 0.03258 -0.00624 -0.00106 -0.03362 -0.10466 -0.05851 -0.10843 -0.12588 0.04115 0.21962 -0.68050 -0.10709 -0.16265 0.06808 0.03474 0.10753 -0.38886 -0.30818 -0.22932 -0.41678 0.89309 -0.96070 -0.01134 -0.88567 0.03629 0.29785 -0.10334 0.37187 0.92830 -0.13671 -0.59439 -0.01711 0.72112 0.36087 1.08881 -0.34856 -0.54977 1.49760 -0.09989 -0.02477 0.42565 -0.15532 -0.23976 -0.69189 0.18368 0.32512 -0.01193 -0.25779 -0.52676 -0.05748 2.59024 -0.25432 -1.22254 0.12383 -0.81516 -0.32468 -0.39396 0.03706 0.31619 0.47459 -0.58864 -0.57127 0.24258 0.77702 -0.07891 -0.36511 0.70917 0.10274 -0.04565 0.03798 0.08795 -0.36002 0.07552 0.08460 0.30588 -1.66255 3.26896 -0.43782 1.66377 0.83303 -0.19715 0.24154 0.57151 -0.08334 0.02779 -0.06982 -0.02389 0.04338 0.10147 0.01509 0.07779 -0.04758 0.04596 -0.02216 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13257 0.85905 0.96841 0.94644 1.20548 1.04353 1.13026 0.38032 0.27854 0.31746 1.13231 0.85931 0.94792 0.87889 0.99822 1.20165 1.25902 0.13174 0.37707 0.45429 1.13247 0.85921 0.97415 0.83926 1.30069 1.07651 1.02479 0.43944 0.20624 0.37237 1.17428 0.81392 0.77006 0.36712 0.84788 0.89145 0.85311 -0.02403 -0.00191 -0.09437 1.17427 0.81420 0.76287 0.60928 0.90256 0.81589 0.92900 0.17473 0.08898 0.16225 1.17431 0.81407 0.74805 0.64312 0.76821 0.86590 0.99935 0.01178 0.09607 0.24929 1.17415 0.81425 0.72898 0.69021 0.92987 0.93793 0.89351 0.21730 0.24573 0.14102 1.17451 0.81391 0.80680 0.20774 0.85097 0.89548 0.74994 0.10057 0.07350 0.15779 1.17441 0.81400 0.76499 0.33906 0.92290 0.89531 0.77124 -0.04809 -0.17644 0.21067 1.17416 0.81428 0.72644 0.71245 0.94328 0.86997 0.93504 0.21571 0.13976 0.22915 1.17443 0.81413 0.75828 0.63024 0.94301 0.96547 0.71342 0.13797 0.27157 0.24279 0.51964 0.25519 0.52005 0.26222 0.51641 0.24701 0.51149 0.23059 0.51242 0.25430 0.51163 0.25391 0.51058 0.26304 0.51084 0.25159 0.51092 0.25285 0.51354 0.26619 0.51818 0.25354 0.51252 0.22829 0.4437 3.0628 -1.3796 3.3884 -66.3903 -67.0817 -65.1303 1.5956 4.7836 2.3267 -0.1895 -0.8810 1.0705 1.5956 4.7836 2.3267 54.6450 2.9232 5.8889 -10.7155 20.4139 -15.8018 -3.5196 -2.8071 1.5596 -5.2649 -2251.6730 -486.4770 -256.7453 -42.7108 48.1713 8.9586 3.9071 -19.2084 -0.4613 -432.7527 -451.0736 -115.5000 10.9457 -9.0192 -7.9141 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:11,10,7,6,5,9,8,4,3,2,1/CRV:1.3,6.3,7.3,9.1/rA:23OOO1CCCCC3C3CC3HHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s4;s2s3;s8;s9;s9;s5;s5;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.753085 0.000000 5.162779 2.329982 0.000000 1.520953 2.413675 4.211795 0.000000 1.512968 3.318132 5.134384 1.498600 0.000000 2.510777 1.491481 2.727424 1.518260 2.589540 0.000000 2.569708 3.023021 4.955723 1.515845 2.619762 2.585747 0.000000 4.924562 1.404789 1.255267 3.715038 4.604689 2.447881 4.308228 0.000000 6.140384 2.396720 2.465302 4.797307 5.572460 3.771867 5.149922 1.500616 0.000000 6.264004 2.741397 3.787410 4.820528 5.437711 4.229854 4.923220 2.598140 1.514499 0.000000 7.333235 3.641797 2.876779 6.052670 6.840063 4.884052 6.431087 2.442201 1.361880 2.540107 0.000000 2.210129 3.399093 4.966073 2.255379 1.097370 2.791295 3.571593 4.505112 5.451737 5.418171 6.638346 0.000000 2.208201 4.089720 6.098114 2.245562 1.096940 3.552879 2.825176 5.442205 6.246763 5.868713 7.563710 1.858545 0.000000 2.968757 2.124487 2.629229 2.185363 3.473649 1.105312 2.846342 2.683396 4.077640 4.729648 5.037415 3.790500 4.396287 0.000000 2.641268 2.130499 2.736825 2.181073 2.704588 1.103864 3.530308 2.747447 4.123051 4.737561 5.103377 2.506167 3.784792 1.791647 0.000000 2.979104 3.437361 4.976995 2.168843 3.474380 2.849793 1.105084 4.519120 5.452763 5.421208 6.629679 4.395492 3.791206 2.665295 3.839269 0.000000 2.731690 4.008719 6.017891 2.168556 2.734422 3.523913 1.102841 5.346283 6.125332 5.737863 7.437460 3.805433 2.530129 3.846567 4.340479 1.787761 0.000000 3.492625 2.726958 4.820735 2.159526 3.165589 2.873853 1.104838 3.957218 4.507996 4.063319 5.806795 3.972445 3.299244 3.212969 3.885580 1.790608 1.795803 0.000000 5.980278 2.704079 4.096828 4.471529 5.250342 4.094132 4.254080 2.895027 2.171508 1.104996 3.263911 5.454235 5.586947 4.491067 4.825215 4.691824 5.037901 3.285620 0.000000 5.849224 2.689357 4.092530 4.494052 4.821175 4.082058 4.774402 2.888460 2.171744 1.104678 3.269886 4.692189 5.184468 4.809083 4.461836 5.463073 5.476094 3.988211 1.770455 0.000000 7.353177 3.835608 4.619023 5.907619 6.474368 5.326389 5.936072 3.524910 2.166227 1.103064 2.667124 6.420520 6.842007 5.792115 5.800989 6.421013 6.705745 5.010137 1.793698 1.794628 0.000000 8.275678 4.540410 3.972038 6.943420 7.678080 5.871431 7.220919 3.463318 2.146437 2.796288 1.095265 7.472846 8.320602 6.063715 6.121756 7.459015 8.184339 6.488112 3.562929 3.572718 2.463773 0.000000 7.499263 4.005309 2.546531 6.342190 7.178801 5.008904 6.838089 2.629835 2.137800 3.532687 1.095476 6.932307 8.008885 5.010050 5.096716 6.923226 7.891914 6.352207 4.180821 4.185465 3.758976 1.878912 0.000000 2.3188549 0.5259527 0.4751246 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3848 LenP2D= 13320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.74D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -536.715844001097 -536.700824487510 0.015019513588 -536.863041809897 -0.162217322387 -536.862996466245 0.000045343652 -536.947735229162 -0.084738762917 -536.965920867407 -0.018185638244 -536.966449883575 -0.000529016169 -536.966518009831 -0.000068126255 -536.966522292992 -0.000004283162 -536.966568866840 -0.000046573848 -536.966568848722 0.000000018118 -536.966568975198 -0.000000126476 -536.966569024099 -0.000000048901 -536.966569027872 -0.000000003773 -536.966569028199 -0.000000000328 -536.966569028220 -0.000000000020 -536.966569028236 -0.000000000016 -536.966569028 17 5.354214308760e+02 -2.497049663587e+03 8.038718587862e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.74555451e-01 1.20499810e+00 -5.42795453e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.052839697 -0.035857436 0.040994742 -0.005158914 0.020857487 -0.004872588 -0.002914346 -0.048923500 0.004167834 0.034233603 -0.004211807 -0.012876272 0.018119624 0.029476959 -0.000212094 -0.016261665 -0.010470593 0.001380065 -0.008805751 0.006836995 -0.024926023 0.025470422 0.038614452 -0.002485910 -0.003099843 0.004770614 -0.000419566 -0.000752235 0.003866541 -0.000416649 0.018726222 -0.004360410 0.001166174 0.006248051 -0.000244652 0.008497658 -0.007879076 0.006631290 -0.002874633 0.000892426 -0.005508601 -0.003504642 -0.002399356 -0.003692365 0.004012496 -0.001505468 -0.006238433 -0.002524462 -0.004388740 0.002853228 0.000785219 0.004519030 0.002069234 -0.005534702 -0.006161280 0.002416435 -0.003386739 -0.006370221 0.002972966 0.002379523 0.006026872 0.000909227 0.000195197 0.005561982 0.004631331 -0.000194619 -0.001261636 -0.007398963 0.000649990 0.052839697 0.015033719 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -536.985181333640 -536.985192245765 -0.000010912125 -536.985191075512 0.000001170253 -536.985192323958 -0.000001248445 -536.985192366732 -0.000000042774 -536.985192368287 -0.000000001555 -536.985192368392 -0.000000000105 -536.985192368408 -0.000000000015 -536.985192368411 -0.000000000003 -536.985192368 9 5.344678925836e+02 -2.470214083372e+03 7.911635398528e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 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 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 -18.813074 -18.777818 -18.762674 -10.032025 -9.973961 -9.963900 -9.953307 -9.938544 -9.914678 -9.902049 -9.900220 -1.011561 -0.966538 -0.932872 -0.749159 -0.710080 -0.653823 -0.634006 -0.607142 -0.576220 -0.510949 -0.496501 -0.452789 -0.448401 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13276 0.85891 0.97831 0.97377 1.08888 1.04466 1.16522 0.36103 0.32869 0.36981 1.13241 0.85926 0.95052 0.90438 0.97462 1.18537 1.25115 0.16942 0.39284 0.46507 1.13254 0.85915 0.97660 0.85575 1.30217 1.04845 1.02421 0.45047 0.22390 0.37152 1.17445 0.81392 0.76462 0.43581 0.78348 0.84623 0.89617 -0.04336 0.01924 -0.07449 1.17441 0.81418 0.76343 0.62681 0.86749 0.79270 0.93498 0.16140 0.11957 0.16971 1.17442 0.81407 0.75039 0.64474 0.74332 0.86507 0.98040 0.01316 0.11431 0.23141 1.17421 0.81430 0.72670 0.70901 0.93710 0.92627 0.86623 0.22326 0.22381 0.13897 1.17464 0.81391 0.80745 0.26095 0.83250 0.86781 0.74207 0.08931 0.06841 0.16378 1.17446 0.81405 0.76415 0.36219 0.90935 0.88086 0.77503 -0.05823 -0.15465 0.19272 1.17420 0.81431 0.72481 0.72585 0.93894 0.86449 0.92675 0.21708 0.14528 0.22403 1.17446 0.81417 0.75875 0.63952 0.93347 0.94559 0.72025 0.13682 0.25859 0.24586 0.51364 0.26451 0.51366 0.26508 0.50959 0.24681 0.51010 0.24238 0.50804 0.26498 0.50851 0.25988 0.50522 0.26117 0.50662 0.25635 0.50649 0.25315 0.51008 0.27234 0.51267 0.25737 0.50715 0.23648 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 O O O C C C C C C C C H H H H H H H H H H H H -0.302031 -0.285043 -0.244760 0.383926 -0.424675 -0.331299 -0.739856 0.179152 0.340073 -0.755743 -0.627475 0.221848 0.221260 0.243605 0.247519 0.226980 0.231614 0.233609 0.237021 0.240356 0.217583 0.229961 0.256374 0.00000 4.42701334e-01 1.39027724e+00 -3.75322470e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1252 3.5337 -0.9540 3.8293 -67.7045 -68.2990 -63.7972 -1.1364 0.3592 2.1768 -1.1043 -1.6988 2.8031 -1.1364 0.3592 2.1768 81.2367 6.2619 8.9581 -3.9837 33.8045 -8.8532 -8.2778 -0.9501 -2.8964 -5.6025 -2418.5555 -467.9503 -273.3235 -103.5594 52.5116 -7.0986 56.6780 24.4320 50.2881 -464.2625 -457.9822 -120.1458 24.5790 4.9728 -10.7775 0 -536.9851924 2.666E-9 2.482E-5 -0.8210047,-1.2629991,2.0840039,-0.8449139,0.267053,1.6183959 C01 [X(C8H12O3)] 0.4427013 1.3902772 -0.3753225 @ 0.000024957 0.000053603 0.000013911 0.000092064 0.000046118 -0.000009861 0.000004892 0.000028998 -0.000016403 0.000019683 -0.000004959 -0.000015957 -0.000023773 -0.000051565 -0.000016536 -0.000091857 -0.000077201 0.000019918 -0.000000596 0.000000803 0.000018226 -0.000053745 -0.000039943 0.000011559 0.000024555 0.000011003 -0.000004831 0.000000981 -0.000004568 -0.000010691 -0.000023350 0.000011756 0.000023257 -0.000001023 0.000001172 0.000001054 0.000000669 0.000000501 0.000004915 0.000009076 0.000010936 -0.000004313 0.000009205 0.000011159 -0.000003769 0.000000029 0.000004344 -0.000001465 -0.000001356 0.000000579 0.000000417 -0.000003370 0.000004016 -0.000003354 -0.000002817 0.000003204 0.000005716 0.000003300 -0.000000011 0.000005797 -0.000001206 -0.000000203 0.000000471 0.000005575 -0.000007706 -0.000006283 0.000008107 -0.000002035 -0.000011777 144.0838 AuxInfo=1/0/N:11,10,7,6,5,9,8,4,3,2,1/CRV:1.3,6.3,7.3,9.1/rA:23OOO1CCCCC3C3CC3HHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s4;s2s3;s8;s9;s9;s5;s5;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000170576 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:11,10,7,6,5,9,8,4,3,2,1/CRV:1.3,6.3,7.3,9.1/rA:23OOO1CCCCC3C3CC3HHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s4;s2s3;s8;s9;s9;s5;s5;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25657.inp" -scrdir="/scratch/" chk=000170576-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 000170576 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000138 0.000035 0.069682 0.023733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.316151e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 607.5974532996 134 312 134 42 42 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 23 23 23 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 0 144.0838 AuxInfo=1/0/N:11,10,7,6,5,9,8,4,3,2,1/CRV:1.3,6.3,7.3,9.1/rA:23OOO1CCCCC3C3CC3HHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s4;s2s3;s8;s9;s9;s5;s5;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.753085 0.000000 5.162779 2.329983 0.000000 1.520953 2.413675 4.211795 0.000000 1.512968 3.318131 5.134384 1.498600 0.000000 2.510777 1.491481 2.727424 1.518260 2.589540 0.000000 2.569708 3.023020 4.955723 1.515844 2.619761 2.585747 0.000000 4.924562 1.404789 1.255266 3.715039 4.604689 2.447881 4.308228 0.000000 6.140385 2.396721 2.465302 4.797307 5.572460 3.771868 5.149922 1.500616 0.000000 6.264004 2.741397 3.787410 4.820529 5.437711 4.229854 4.923221 2.598140 1.514499 0.000000 7.333235 3.641798 2.876780 6.052671 6.840063 4.884053 6.431088 2.442202 1.361880 2.540107 0.000000 2.210129 3.399092 4.966074 2.255380 1.097370 2.791295 3.571592 4.505112 5.451737 5.418171 6.638346 0.000000 2.208202 4.089719 6.098114 2.245563 1.096941 3.552879 2.825175 5.442205 6.246763 5.868713 7.563710 1.858545 0.000000 2.968756 2.124486 2.629229 2.185363 3.473649 1.105311 2.846342 2.683396 4.077640 4.729648 5.037415 3.790500 4.396287 0.000000 2.641268 2.130499 2.736825 2.181073 2.704588 1.103864 3.530308 2.747447 4.123051 4.737561 5.103377 2.506167 3.784791 1.791646 0.000000 2.979104 3.437361 4.976995 2.168842 3.474380 2.849792 1.105085 4.519120 5.452764 5.421209 6.629680 4.395492 3.791206 2.665295 3.839269 0.000000 2.731690 4.008718 6.017891 2.168555 2.734422 3.523912 1.102840 5.346283 6.125332 5.737863 7.437460 3.805432 2.530129 3.846567 4.340479 1.787761 0.000000 3.492625 2.726957 4.820734 2.159526 3.165589 2.873852 1.104838 3.957217 4.507995 4.063319 5.806794 3.972445 3.299244 3.212968 3.885580 1.790608 1.795803 0.000000 5.980278 2.704078 4.096827 4.471529 5.250341 4.094131 4.254080 2.895027 2.171508 1.104996 3.263911 5.454234 5.586947 4.491066 4.825214 4.691824 5.037900 3.285619 0.000000 5.849224 2.689357 4.092530 4.494053 4.821175 4.082058 4.774402 2.888460 2.171744 1.104678 3.269886 4.692189 5.184468 4.809083 4.461836 5.463073 5.476094 3.988211 1.770455 0.000000 7.353177 3.835608 4.619023 5.907620 6.474368 5.326389 5.936072 3.524911 2.166227 1.103064 2.667124 6.420520 6.842007 5.792115 5.800989 6.421014 6.705744 5.010137 1.793698 1.794628 0.000000 8.275678 4.540410 3.972038 6.943420 7.678080 5.871431 7.220919 3.463317 2.146437 2.796288 1.095264 7.472846 8.320602 6.063714 6.121755 7.459015 8.184338 6.488111 3.562929 3.572718 2.463773 0.000000 7.499262 4.005309 2.546530 6.342190 7.178801 5.008904 6.838089 2.629835 2.137800 3.532687 1.095477 6.932307 8.008885 5.010049 5.096715 6.923226 7.891913 6.352206 4.180821 4.185466 3.758977 1.878912 0.000000 C8H12O3 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 0 144.0838 AuxInfo=1/0/N:11,10,7,6,5,9,8,4,3,2,1/CRV:1.3,6.3,7.3,9.1/rA:23OOO1CCCCC3C3CC3HHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s4;s2s3;s8;s9;s9;s5;s5;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.3188553 0.5259527 0.4751246 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= 4095 NPrTT= 20770 LenC2= 3848 LenP2D= 13320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.74D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -536.744235926889 -536.815688080327 -0.071452153437 -536.837780812613 -0.022092732286 -536.593943106681 0.243837705932 -536.968382779486 -0.374439672805 -536.981941052084 -0.013558272598 -536.984957077766 -0.003016025682 -536.985109621772 -0.000152544006 -536.985117432635 -0.000007810863 -536.985211951518 -0.000094518883 -536.985211279866 0.000000671652 -536.985212207644 -0.000000927778 -536.985212192816 0.000000014828 -536.985212209939 -0.000000017123 -536.985212210585 -0.000000000646 -536.985212210623 -0.000000000038 -536.985212210626 -0.000000000002 -536.985212211 17 5.344677810506e+02 -2.470213918286e+03 7.911634717248e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147492. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.37D-15 1.39D-09 XBig12= 1.94D+02 8.77D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.37D-15 1.39D-09 XBig12= 9.53D+01 2.76D+00. 69 vectors produced by pass 2 Test12= 5.37D-15 1.39D-09 XBig12= 2.44D-01 6.98D-02. 69 vectors produced by pass 3 Test12= 5.37D-15 1.39D-09 XBig12= 6.57D-05 9.33D-04. 38 vectors produced by pass 4 Test12= 5.37D-15 1.39D-09 XBig12= 8.95D-09 1.27D-05. 4 vectors produced by pass 5 Test12= 5.37D-15 1.39D-09 XBig12= 1.10D-12 1.15D-07. 1 vectors produced by pass 6 Test12= 5.37D-15 1.39D-09 XBig12= 3.36D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 319 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.829 4.444 88.130 -3.994 -2.800 71.087 210.741 10.730 161.994 -7.567 -11.756 112.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT715.800S Wed Sep 6 08:13:04 2017 -18.81309 -18.77781 -18.76268 -10.03203 -9.97396 -9.96390 -9.95330 -9.93854 -9.91468 -9.90205 -9.90023 -1.01156 -0.96654 -0.93288 -0.74916 -0.71008 -0.65383 -0.63401 -0.60714 -0.57622 -0.51095 -0.49650 -0.45279 -0.44840 -0.43884 -0.41208 -0.40786 -0.38911 -0.38066 -0.37659 -0.36031 -0.35796 -0.34769 -0.34287 -0.33334 -0.32319 -0.31012 -0.27228 -0.26326 -0.24392 -0.23312 -0.22094 -0.09122 0.00977 0.01975 0.02672 0.08007 0.08577 0.10200 0.10556 0.10881 0.11105 0.12668 0.13417 0.13861 0.14710 0.15479 0.16849 0.17478 0.18171 0.18677 0.20387 0.21242 0.22062 0.22848 0.23171 0.24436 0.25855 0.27684 0.27908 0.29384 0.30131 0.30887 0.31562 0.33481 0.33967 0.35615 0.36878 0.38095 0.39249 0.40780 0.41886 0.43426 0.44796 0.47084 0.47540 0.49599 0.51776 0.55144 0.56380 0.58516 0.59250 0.65864 0.71194 0.75425 0.76600 0.79362 0.82040 0.83133 0.84525 0.87052 0.88899 0.91712 0.93072 0.94261 0.98198 1.01349 1.05649 1.07081 1.08514 1.09957 1.11635 1.13139 1.15808 1.17723 1.19664 1.21268 1.23273 1.30448 1.35741 1.62593 1.65089 1.76024 22.31180 22.39920 22.53399 22.55525 22.61211 22.61845 22.63483 22.67966 41.49548 41.50391 41.55015 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 O O O C C C C C C C C H H H H H H H H H H H H -0.302029 -0.284997 -0.244763 0.384090 -0.424703 -0.331441 -0.740039 0.179185 0.340068 -0.755800 -0.627463 0.221840 0.221265 0.243643 0.247521 0.227019 0.231649 0.233626 0.237061 0.240373 0.217580 0.229954 0.256359 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 C C C C C C C C -0.302029 -0.284997 -0.244763 0.384090 0.018402 0.159724 -0.047745 0.179185 0.340068 -0.060785 -0.141150 0.00000 -4.88036312e-01 1.40914056e+00 -2.14189165e-01 1.29829229e+02 4.44419248e+00 8.81298590e+01 -3.99404458e+00 -2.79968143e+00 7.10869430e+01 -6.8906 -0.0008 -0.0005 -0.0005 6.4095 12.9222 22.0167 40.3398 67.7769 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 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 21.5589 40.2719 67.7585 87.0248 152.1478 181.9331 186.1987 210.0088 241.5662 331.5081 348.5678 370.5852 386.2680 394.0700 422.0138 524.8011 569.8470 632.3601 679.7052 760.3586 784.1783 810.0618 869.5465 908.2424 916.3461 951.1397 972.3134 991.6893 1008.2313 1016.9242 1051.9217 1053.4157 1079.0440 1109.4661 1131.9046 1172.9669 1281.2668 1295.3283 1355.1552 1379.8158 1395.5642 1396.6806 1415.8751 1457.3214 1460.0429 1463.7204 1471.9042 1476.9023 1488.8310 1611.2351 1653.8599 2988.9507 2990.2063 3015.6841 3064.6351 3072.3441 3082.2202 3085.7922 3097.6237 3101.8291 3104.2794 3169.1490 3216.4904 3.4343 3.8133 4.3312 3.9797 2.8904 1.0689 1.1847 3.5577 5.5934 3.5119 2.4422 2.5512 2.6141 3.3887 2.9959 5.5093 3.9647 1.5416 5.0580 3.9962 2.0624 6.9592 3.8609 1.2501 3.4568 2.0077 1.7729 1.3160 1.3963 1.6111 1.4328 1.5021 1.6069 4.9381 1.2979 1.1659 2.1749 3.2040 1.8812 1.9648 1.2419 1.4007 1.2474 1.0459 1.0629 1.0600 1.0640 1.1295 1.2177 11.4887 5.1883 1.0361 1.0361 1.0579 1.0537 1.0971 1.1002 1.1056 1.1008 1.1000 1.0620 1.1189 1.1157 0.0009 0.0036 0.0117 0.0178 0.0394 0.0208 0.0242 0.0924 0.1923 0.2274 0.1748 0.2064 0.2298 0.3101 0.3144 0.8940 0.7585 0.3632 1.3768 1.3613 0.7472 2.6906 1.7200 0.6076 1.7102 1.0701 0.9875 0.7625 0.8363 0.9816 0.9341 0.9821 1.1023 3.5813 0.9798 0.9451 2.1036 3.1674 2.0354 2.2041 1.4251 1.6098 1.4733 1.3088 1.3349 1.3381 1.3582 1.4515 1.5904 17.5727 8.3612 5.4538 5.4584 5.6687 5.8307 6.1014 6.1581 6.2029 6.2232 6.2357 6.0295 6.6212 6.8006 0.1643 0.5157 1.9864 0.0955 3.7864 0.4078 3.2386 8.2695 0.9913 13.7363 4.6456 6.3340 7.5134 0.5850 1.0574 6.3649 2.6679 10.1435 3.7486 21.3423 8.5316 11.0201 2.9359 0.8920 24.8618 5.6299 37.8612 58.6756 23.3882 15.2787 4.9163 6.4964 8.5747 442.9578 16.4284 2.1077 75.8639 27.6446 4.8239 12.8934 10.6313 40.4616 11.3907 18.4505 4.7954 19.3261 33.0305 10.0656 5.3415 147.6041 4.5283 17.1967 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