Gaussian 09 GINC-KIMIK2063 CBGUSER 000292255 EM64L-G09RevD.01 10-Apr-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 100.0776 0 1 AuxInfo=1/0/N:8,3,4,5,6,7,2,1/CRV:6.3,8.2/rA:20N2NCCCCC3CHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s2s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s2;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3823.inp" -scrdir="/scratch/" chk=000292255.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 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 (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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 8 8 8 6 7 7 8 17 4 5 9 10 6 11 12 7 13 14 15 16 18 19 20 1.4703 1.3005 1.4315 1.4857 1.0218 1.5328 1.5349 1.1055 1.1084 1.5398 1.1066 1.1047 1.5206 1.1078 1.1087 1.1141 1.1147 1.1016 1.1 1.1071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 8 4 4 4 5 5 9 3 3 3 6 6 11 3 3 3 7 7 13 1 1 1 4 4 15 1 1 2 2 2 2 18 18 19 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 8 17 17 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 4 15 16 15 16 16 2 5 5 18 19 20 19 20 20 120.6684 117.0852 113.2738 111.7107 110.8095 110.4009 109.7413 109.9395 109.6192 106.2246 110.4904 109.9174 110.4018 109.8415 110.0329 106.064 110.6769 110.1442 109.7157 109.2066 110.6332 106.3732 115.1827 106.586 107.6705 110.221 110.2995 106.458 120.2645 126.6229 113.0394 113.8149 108.9312 109.386 109.6131 106.8098 108.1306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 8 8 17 17 7 7 7 17 17 17 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 3 3 13 13 14 14 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 4 15 16 2 5 1 5 1 5 18 19 20 18 19 20 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 1 15 16 1 15 16 1 15 16 1 2 1 2 1 2 -17.3516 -139.9381 106.1622 -171.9175 4.7461 -8.0995 174.8099 -140.341 42.5685 -63.8312 173.5349 55.5368 69.1143 -53.5196 -171.5177 -57.423 63.9629 -179.3718 -179.4684 -58.0824 58.5829 63.7762 -174.8378 -58.1725 44.1137 -76.7486 166.4812 166.4284 45.5661 -71.2041 -77.1576 161.9801 45.2099 43.6367 164.2571 -78.4742 -77.7942 42.8262 160.0949 165.8025 -73.5772 43.6915 -18.6485 158.2202 102.7686 -80.3626 -140.4786 36.3902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 120 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2575 LenP2D= 9469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.45D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00417 0.00453 0.00562 0.01114 0.01356 0.02305 0.03019 0.03512 0.04330 0.04628 0.04958 0.05381 0.05878 0.06154 0.07355 0.07502 0.07667 0.07767 0.07854 0.09291 0.09835 0.11895 0.12081 0.13027 0.15558 0.15749 0.16442 0.18112 0.18886 0.19338 0.21858 0.24646 0.27770 0.27979 0.28538 0.29267 0.30651 0.32169 0.32333 0.32728 0.32801 0.32848 0.32936 0.33064 0.33106 0.33289 0.34029 0.34233 0.35637 0.36628 0.45384 0.62465 0.69307 RFO step: Lambda=-8.27137829D-08. 1 2 3 0.00182300 0.00000451 0.00000000 0.00001605 0.00001547 0.00001547 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.79918 2.48240 2.63324 2.76705 1.92361 2.91894 2.92003 2.08960 2.09432 2.92743 2.09575 2.09137 2.90348 2.09554 2.09454 2.09284 2.10032 2.08670 2.08611 2.09321 2.08824 2.12768 2.06433 2.08547 1.90389 1.94224 1.90770 1.92318 1.91423 1.87231 1.91488 1.90255 1.94021 1.91575 1.91701 1.87290 1.93611 1.91532 1.93199 1.89832 1.91647 1.86397 2.02334 1.87650 1.87859 1.92079 1.90784 1.84845 2.07879 2.20822 1.99599 1.91863 1.90824 1.95181 1.91185 1.86512 1.90757 -0.24686 -2.40392 1.89485 3.11765 -0.00232 -0.00120 3.12132 3.02516 -0.13551 -0.88351 -2.98284 1.18527 2.37467 0.27534 -1.83974 -1.05305 1.04524 3.10628 3.10461 -1.08028 0.98076 1.03986 3.13815 -1.08400 0.80668 -1.29139 2.93876 2.94369 0.84563 -1.20741 -1.28220 2.90292 0.84988 0.77946 2.91324 -1.34678 -1.31078 0.82300 2.84616 2.91715 -1.23225 0.79092 -0.29516 2.86718 1.81299 -1.30786 -2.43626 0.72608 -0.00005 0.00000 0.00006 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00003 0.00007 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00008 -0.00004 -0.00004 -0.00007 0.00006 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00016 -0.00006 0.00017 -0.00008 0.00009 0.00000 0.00000 0.00002 0.00002 -0.00007 0.00001 0.00003 -0.00009 0.00005 -0.00004 -0.00004 -0.00002 -0.00004 0.00011 0.00003 0.00004 0.00055 -0.00033 -0.00035 0.00003 0.00001 0.00000 0.00001 0.00002 -0.00006 -0.00001 0.00004 -0.00005 0.00007 0.00001 -0.00006 0.00003 -0.00006 0.00011 -0.00014 0.00012 -0.00007 0.00000 -0.00001 -0.00009 0.00009 0.00000 0.00000 0.00026 -0.00007 -0.00020 -0.00052 0.00032 0.00000 0.00014 0.00023 -0.00018 -0.00017 -0.00029 -0.00024 0.00012 0.00041 -0.00044 -0.00069 0.00096 0.00071 0.00444 0.00438 0.00438 0.00302 0.00295 0.00295 0.00009 0.00019 0.00011 0.00006 0.00016 0.00008 0.00014 0.00024 0.00016 0.00013 0.00032 0.00037 0.00016 0.00035 0.00040 0.00009 0.00029 0.00034 -0.00008 -0.00002 0.00003 -0.00017 -0.00011 -0.00005 -0.00014 -0.00008 -0.00002 -0.00037 -0.00010 -0.00052 -0.00025 -0.00061 -0.00034 -0.00022 0.00000 0.00005 0.00014 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 0.00008 -0.00002 -0.00003 0.00017 -0.00003 0.00004 0.00004 0.00003 -0.00005 -0.00007 -0.00002 0.00009 0.00001 -0.00010 0.00017 -0.00007 -0.00001 0.00001 0.00000 -0.00005 0.00011 -0.00003 -0.00005 0.00001 -0.00003 0.00000 0.00009 0.00003 0.00003 -0.00015 0.00017 -0.00014 0.00007 -0.00002 -0.00008 0.00011 -0.00015 0.00010 0.00005 0.00015 -0.00009 -0.00005 -0.00012 0.00006 0.00009 0.00003 -0.00002 -0.00005 0.00038 0.00066 0.00058 -0.00025 -0.00070 -0.00038 0.00001 0.00039 0.00079 0.00143 0.00143 0.00139 0.00066 0.00066 0.00062 -0.00016 -0.00024 -0.00015 -0.00011 -0.00020 -0.00011 -0.00025 -0.00034 -0.00024 -0.00008 -0.00033 -0.00034 -0.00013 -0.00038 -0.00039 -0.00003 -0.00027 -0.00028 0.00005 -0.00019 -0.00016 0.00015 -0.00010 -0.00006 0.00005 -0.00019 -0.00015 0.00054 0.00011 0.00070 0.00027 0.00080 0.00037 -0.00006 -0.00007 0.00022 0.00006 0.00007 -0.00004 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00009 0.00002 0.00000 0.00000 0.00000 -0.00008 0.00004 0.00002 0.00013 0.00064 -0.00033 -0.00010 -0.00003 0.00000 0.00001 0.00001 -0.00003 0.00005 -0.00003 0.00000 -0.00003 0.00003 0.00001 0.00003 0.00006 -0.00003 -0.00004 0.00003 -0.00002 0.00000 -0.00002 -0.00009 0.00002 -0.00005 0.00010 0.00005 0.00041 -0.00016 -0.00025 -0.00064 0.00039 0.00008 0.00017 0.00021 -0.00022 0.00021 0.00037 0.00034 -0.00013 -0.00030 -0.00082 -0.00068 0.00136 0.00150 0.00587 0.00581 0.00577 0.00368 0.00361 0.00358 -0.00007 -0.00005 -0.00004 -0.00005 -0.00004 -0.00002 -0.00011 -0.00010 -0.00009 0.00004 -0.00001 0.00004 0.00002 -0.00003 0.00001 0.00007 0.00002 0.00006 -0.00003 -0.00021 -0.00012 -0.00002 -0.00021 -0.00011 -0.00008 -0.00027 -0.00017 0.00017 0.00000 0.00018 0.00002 0.00019 0.00003 2.79912 2.48233 2.63346 2.76711 1.92367 2.91890 2.92000 2.08960 2.09431 2.92745 2.09574 2.09137 2.90357 2.09556 2.09453 2.09284 2.10032 2.08661 2.08615 2.09323 2.08837 2.12833 2.06399 2.08538 1.90386 1.94223 1.90771 1.92319 1.91420 1.87235 1.91485 1.90255 1.94018 1.91578 1.91702 1.87293 1.93617 1.91528 1.93195 1.89835 1.91646 1.86397 2.02332 1.87640 1.87861 1.92074 1.90794 1.84850 2.07920 2.20806 1.99575 1.91799 1.90863 1.95189 1.91202 1.86534 1.90735 -0.24665 -2.40355 1.89519 3.11751 -0.00262 -0.00202 3.12064 3.02652 -0.13401 -0.87764 -2.97704 1.19103 2.37834 0.27895 -1.83616 -1.05312 1.04519 3.10624 3.10456 -1.08032 0.98073 1.03975 3.13805 -1.08408 0.80672 -1.29140 2.93880 2.94371 0.84560 -1.20739 -1.28213 2.90293 0.84994 0.77943 2.91303 -1.34690 -1.31081 0.82280 2.84605 2.91707 -1.23251 0.79074 -0.29499 2.86718 1.81317 -1.30784 -2.43607 0.72611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000019 0.009785 0.001823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.215715e-07 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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 8 8 8 6 7 7 8 17 4 5 9 10 6 11 12 7 13 14 15 16 18 19 20 1.4813 1.3136 1.3934 1.4643 1.0179 1.5446 1.5452 1.1058 1.1083 1.5491 1.109 1.1067 1.5365 1.1089 1.1084 1.1075 1.1114 1.1042 1.1039 1.1077 -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 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 6 7 7 8 4 4 4 5 5 9 3 3 3 6 6 11 3 3 3 7 7 13 1 1 1 4 4 15 1 1 2 2 2 2 18 18 19 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 8 17 17 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 4 15 16 15 16 16 2 5 5 18 19 20 19 20 20 119.6474 121.9072 118.2772 119.4887 109.0849 111.282 109.3034 110.1902 109.6772 107.2752 109.7146 109.0081 111.1661 109.7645 109.8367 107.3094 110.9307 109.7397 110.6948 108.7657 109.8057 106.7975 115.9289 107.5153 107.6353 110.0532 109.311 105.9084 119.1062 126.5215 114.3621 109.9295 109.3344 111.8303 109.5409 106.8636 109.2959 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 7 7 6 6 8 8 17 17 7 7 7 17 17 17 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 3 3 13 13 14 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 4 15 16 2 5 1 5 1 5 18 19 20 18 19 20 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 1 15 16 1 15 16 1 15 16 1 2 1 2 1 -14.1442 -137.7344 108.567 178.628 -0.1329 -0.0686 178.8383 173.3292 -7.7639 -50.6215 -170.9043 67.9108 136.0585 15.7757 -105.4092 -60.3354 59.8878 177.9766 177.8813 -61.8956 56.1932 59.5796 179.8027 -62.1085 46.2192 -73.9911 168.3787 168.6611 48.4508 -69.1794 -73.4648 166.3249 48.6947 44.6596 166.9166 -77.1648 -75.1024 47.1546 163.0732 167.1405 -70.6025 45.3161 -16.9111 164.2773 103.8767 -74.9349 -139.5871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 100.0776 AuxInfo=1/0/N:8,3,4,5,6,7,2,1/CRV:6.3,8.2/rA:20N2NCCCCC3CHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s2s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s2;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.370037 0.000000 2.892661 3.766974 0.000000 2.541573 4.256306 1.532789 0.000000 2.522454 2.462801 1.534873 2.525249 0.000000 1.470322 3.729347 2.524453 1.539816 2.959662 0.000000 1.300468 1.431543 2.513219 2.827564 1.520601 2.409082 0.000000 2.775977 1.485713 4.983958 5.157437 3.834244 4.241942 2.488663 0.000000 3.942625 4.613639 1.105508 2.180128 2.176075 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|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 1.15966 0.83046 0.87457 0.72020 1.01141 1.03266 0.90112 0.11966 0.10331 0.29702 1.15934 0.83095 0.83511 0.76399 0.92520 0.98548 1.14253 0.09966 0.18801 0.42786 1.17427 0.81429 0.72262 0.61841 0.86991 0.88525 0.90959 0.10795 0.12005 0.19176 1.17427 0.81428 0.72377 0.61124 0.89764 0.86616 0.90591 0.16774 0.05415 0.18319 1.17423 0.81422 0.72327 0.62989 0.87909 0.88969 0.91914 0.10666 0.17044 0.20732 1.17432 0.81427 0.73238 0.63685 0.79604 0.90418 0.93559 0.11698 0.14778 0.22402 1.17447 0.81429 0.77179 0.30827 0.84585 0.90373 0.77535 -0.02052 0.05304 0.20874 1.17427 0.81443 0.73456 0.68460 0.85370 0.87024 0.95633 0.15418 0.14561 0.24218 0.51596 0.26788 0.51306 0.27437 0.51407 0.28115 0.51428 0.27999 0.51117 0.27064 0.50979 0.25296 0.51271 0.27024 0.51063 0.28249 0.50525 0.22048 0.51281 0.26489 0.51518 0.27546 0.50652 0.23590 0.5147 1.8041 -0.9961 2.1242 -44.6446 -49.6487 -49.7958 -2.2451 2.3513 -1.9451 3.3851 -1.6190 -1.7661 -2.2451 2.3513 -1.9451 -13.7336 1.0621 -3.2719 1.6100 -0.8560 -4.2031 2.1067 -1.9961 -3.2635 3.3651 -964.2438 -371.9282 -93.3700 -7.9736 14.8777 -13.2426 -0.7920 10.2568 -2.7197 -225.6156 -187.9096 -75.2095 -9.8217 6.1280 0.3325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:8,3,4,5,6,7,2,1/CRV:6.3,8.2/rA:20N2NCCCCC3CHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s2s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s2;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.334119 0.000000 2.918946 3.783413 0.000000 2.569175 4.218889 1.544638 0.000000 2.547279 2.463475 1.545214 2.516825 0.000000 1.481263 3.700587 2.529841 1.549130 2.961200 0.000000 1.313627 1.393450 2.538634 2.836720 1.536456 2.417603 0.000000 2.807982 1.464260 5.023101 5.184617 3.850909 4.288106 2.498523 0.000000 3.981211 4.629077 1.105769 2.201933 2.188572 3.505042 3.490893 5.958933 0.000000 3.151145 4.063270 1.108267 2.178521 2.183854 2.756509 2.895414 5.208462 1.782927 0.000000 2.960305 4.375338 2.175252 1.109024 2.740227 2.188985 3.108932 5.340679 2.542905 3.090293 0.000000 3.489924 5.281770 2.201177 1.106705 3.494243 2.188185 3.889861 6.206433 2.538745 2.547167 1.784682 0.000000 3.147057 2.848136 2.185139 2.873933 1.108911 3.526096 2.164855 4.213320 2.454780 3.090719 2.652252 3.855701 0.000000 3.336882 2.627411 2.196972 3.483403 1.108381 3.888577 2.177901 4.060673 2.600548 2.464170 3.799112 4.355758 1.780051 0.000000 2.099546 4.358094 3.485095 2.191547 3.871381 1.107482 3.205699 4.711113 4.353142 3.813819 2.450067 2.599435 4.234580 4.870416 0.000000 2.104037 4.257087 2.911964 2.184916 3.568392 1.111439 3.047181 4.748756 3.883902 2.704306 3.088042 2.429520 4.334810 4.308640 1.771043 0.000000 3.238574 1.017928 4.036005 4.758977 2.563912 4.493829 2.078896 2.155841 4.712042 4.320467 4.878499 5.816941 2.826173 2.350665 5.229975 5.034067 0.000000 2.685523 2.113211 5.233249 5.076685 4.184949 4.071856 2.749635 1.104232 6.184598 5.543346 5.096967 6.076933 4.407390 4.644102 4.238910 4.653692 2.944671 0.000000 3.878715 2.105480 5.875744 6.156506 4.558443 5.357445 3.391662 1.103924 6.732713 6.087670 6.236355 7.207552 4.791060 4.600176 5.771489 5.839835 2.350849 1.803727 0.000000 2.931593 2.139456 5.260638 5.417385 4.291759 4.337384 2.892710 1.107681 6.271221 5.222669 5.769709 6.344574 4.875925 4.433854 4.797729 4.541655 2.824505 1.776495 1.803813 0.000000 4.1063135 1.4132824 1.1068758 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= 103 103 104 104 104 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2574 LenP2D= 9464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.52D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -344.674043250588 -344.705979656869 -0.031936406281 -344.814658803680 -0.108679146810 -344.474935734559 0.339723069120 -344.814028769706 -0.339093035147 -344.855635822432 -0.041607052725 -344.855756326284 -0.000120503853 -344.855786388863 -0.000030062579 -344.855789026604 -0.000002637741 -344.855734988903 0.000054037701 -344.855735079536 -0.000000090633 -344.855735058340 0.000000021196 -344.855735105545 -0.000000047205 -344.855735110731 -0.000000005186 -344.855735110822 -0.000000000091 -344.855735110842 -0.000000000020 -344.855735111 16 3.431418277589e+02 -1.571622753570e+03 4.987509554155e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15916032. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02515308e-01 7.09789422e-01 -3.91913218e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.007059842 -0.006435832 0.004439239 0.004109581 -0.020956895 -0.008861706 0.006877294 0.005552292 0.002320116 0.005996290 -0.003220954 -0.001804940 0.001480951 0.006856362 -0.000028619 0.001287379 -0.006588811 -0.002544173 -0.014174467 0.011923416 0.003446844 0.001700986 -0.000026550 0.010795848 0.000421223 0.000661818 0.000034224 -0.001089815 -0.001293336 -0.000039274 -0.001836710 0.001179072 -0.001436618 0.001263595 -0.001034588 0.000912053 0.000712666 0.000017779 -0.001918654 -0.001942776 -0.002553110 -0.001126101 0.001109083 0.002528464 0.003839327 -0.000086844 0.000582450 -0.002493523 0.001321335 0.009156761 0.002329084 0.001210036 -0.001754640 -0.004451963 -0.002503614 0.002314392 -0.000384458 0.001203651 0.003091911 -0.003026704 0.020956895 0.005098421 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -344.861080593742 -344.861098722805 -0.000018129063 -344.861098713249 0.000000009555 -344.861098879562 -0.000000166312 -344.861098925337 -0.000000045775 -344.861098935700 -0.000000010363 -344.861098935826 -0.000000000125 -344.861098935834 -0.000000000009 -344.861098935834 0.000000000000 -344.861098936 9 3.430597011496e+02 -1.570380847806e+03 4.982113244358e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15916008. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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= 5460 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 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 -14.000647 -13.948408 -9.950218 -9.908764 -9.901891 -9.901003 -9.893305 -9.885076 -0.857762 -0.787215 -0.705902 -0.668458 -0.610130 -0.571071 -0.531503 -0.482374 -0.439748 -0.410539 -0.406107 -0.379349 -0.372904 -0.367674 -0.346910 -0.336663 -0.329183 -0.301341 -0.283972 -0.282804 -0.256055 -0.169479 -0.165737 0.011400 0.063623 0.097587 0.108037 0.111849 0.129021 0.131907 0.136324 0.154010 0.162046 0.166952 0.187787 0.188655 0.197810 0.200787 0.204361 0.222490 0.231028 0.240563 0.254925 0.270801 0.287181 0.290920 0.308220 0.315537 0.320029 0.328692 0.340267 0.384830 0.389318 0.403510 0.435825 0.453922 0.463910 0.469589 0.484114 0.505973 0.528984 0.581104 0.600503 0.645654 0.674523 0.692266 0.758806 0.819947 0.848242 0.888858 0.915924 0.936725 0.978395 0.982054 1.015419 1.051414 1.081737 1.102907 1.107044 1.129972 1.136256 1.162301 1.212398 1.245023 1.338283 1.374596 1.421520 1.554518 22.437865 22.544930 22.563627 22.601472 22.657843 22.669181 31.507257 31.603667 22.046694 22.047101 15.958515 15.958743 15.958921 15.956996 15.958514 15.958062 1.841877 1.831367 1.509477 1.505418 1.502743 1.459498 1.481764 1.370633 1.146555 1.297340 1.086823 1.058069 1.162298 1.212279 1.317779 1.097828 1.207516 1.297686 1.310269 1.157707 1.332537 1.809140 1.689703 1.777303 1.250399 1.141269 1.248266 1.119900 1.112355 1.126489 1.132616 1.160888 0.978201 1.266255 1.081386 1.267809 1.217571 1.281805 1.382940 1.546210 1.292402 1.483828 1.342507 1.367813 1.209400 1.476081 1.303567 1.735826 1.319228 2.201700 1.841727 1.718692 1.647730 1.729752 2.225095 2.428014 2.789590 1.601895 2.305558 1.810864 2.132965 2.825982 2.126347 2.088726 2.331976 2.175592 2.187414 2.547615 2.832836 3.029978 3.127720 2.785107 3.018629 3.039318 2.727779 2.617979 2.551886 2.550908 2.616586 2.646836 2.750719 2.798200 2.671372 2.651455 2.985737 2.723930 3.543636 4.036054 57.412605 57.409216 57.396025 57.401981 57.386074 57.371484 80.070300 80.070224 3.430597011496D+02 PT1093.300S 2018-04-10T05:42:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N C C C C C C H H H H H H H H H H H H -0.050077 -0.358118 -0.414116 -0.398347 -0.513936 -0.482404 0.164986 -0.630091 0.216158 0.212568 0.204776 0.205732 0.218190 0.237247 0.217054 0.206876 0.274267 0.222295 0.209359 0.257580 0.00000 -9.90100 -9.89331 -9.88508 -0.85776 -0.78722 -0.70590 -0.66846 -0.61013 -0.57107 -0.53150 -0.48237 -0.43975 -0.41054 -0.40611 -0.37935 -0.37290 -0.36767 -0.34691 -0.33666 -0.32918 -0.30134 -0.28397 -0.28280 -0.25605 -0.16948 -0.16574 0.01140 0.06362 0.09759 0.10804 0.11185 0.12902 0.13191 0.13632 0.15401 0.16205 0.16695 0.18779 0.18866 0.19781 0.20079 0.20436 0.22249 0.23103 0.24056 0.25492 0.27080 0.28718 0.29092 0.30822 0.31554 0.32003 0.32869 0.34027 0.38483 0.38932 0.40351 0.43583 0.45392 0.46391 0.46959 0.48411 0.50597 0.52898 0.58110 0.60050 0.64565 0.67452 0.69227 0.75881 0.81995 0.84824 0.88886 0.91592 0.93673 0.97839 0.98205 1.01542 1.05141 1.08174 1.10291 1.10704 1.12997 1.13626 1.16230 1.21240 1.24502 1.33828 1.37460 1.42152 1.55452 22.43786 22.54493 22.56363 22.60147 22.65784 22.66918 31.50726 31.60367 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 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 -14.00065 -13.94841 -9.95022 -9.90876 -9.90189 -9.90100 -9.89331 -9.88508 -0.85776 -0.78722 -0.70590 -0.66846 -0.61013 -0.57107 -0.53150 -0.48237 -0.43975 -0.41054 -0.40611 -0.37935 -0.37290 -0.36767 -0.34691 -0.33666 -0.32918 -0.30134 -0.28397 -0.28280 -0.25605 -0.16948 -0.16574 0.01140 0.06362 0.09759 0.10804 0.11185 0.12902 0.13191 0.13632 0.15401 0.16205 0.16695 0.18779 0.18866 0.19781 0.20079 0.20436 0.22249 0.23103 0.24056 0.25492 0.27080 0.28718 0.29092 0.30822 0.31554 0.32003 0.32869 0.34027 0.38483 0.38932 0.40351 0.43583 0.45392 0.46391 0.46959 0.48411 0.50597 0.52898 0.58110 0.60050 0.64565 0.67452 0.69227 0.75881 0.81995 0.84824 0.88886 0.91592 0.93673 0.97839 0.98205 1.01542 1.05141 1.08174 1.10291 1.10704 1.12997 1.13626 1.16230 1.21240 1.24502 1.33828 1.37460 1.42152 1.55452 22.43786 22.54493 22.56363 22.60147 22.65784 22.66918 31.50726 31.60367 -0.00006 0.59304 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05823 -0.08104 0.05332 0.00119 -0.02060 0.00906 -0.02975 -0.02476 0.01943 -0.02326 -0.01902 -0.00408 -0.01345 0.01621 0.00294 0.00319 0.00361 0.02064 0.00131 -0.00258 -0.00067 0.04812 0.00346 -0.00079 0.01858 -0.02228 -0.02031 0.01504 -0.00939 0.00871 0.01341 -0.02702 -0.01905 -0.01613 0.00243 0.02652 -0.00544 0.01877 -0.01183 -0.00982 -0.02519 -0.01122 -0.00131 -0.00142 -0.01622 -0.01375 0.01182 -0.01659 0.00472 0.01356 0.01510 -0.02248 0.00751 0.00185 -0.00076 -0.00687 0.02616 -0.03451 -0.01841 -0.01831 0.00979 0.02532 -0.00692 0.01075 0.00595 -0.00086 0.01273 0.00138 0.01853 -0.00040 0.00076 0.00575 -0.00432 -0.00182 -0.00337 0.01579 -0.01178 0.00450 -0.00290 -0.00251 0.01790 0.01192 0.02146 0.02322 -0.06953 0.02133 0.05759 0.11430 -0.01586 -0.00257 -0.00257 -0.00356 0.00090 -0.00184 -0.76231 -1.58791 0.00000 0.44319 0.00002 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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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|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 1.15968 0.83046 0.87393 0.72889 0.99347 1.01960 0.92227 0.12355 0.11345 0.30864 1.15911 0.83125 0.81620 0.71641 0.94591 0.96083 1.21122 0.10477 0.13556 0.50567 1.17430 0.81429 0.72294 0.62374 0.86426 0.88418 0.90692 0.10543 0.12444 0.17968 1.17429 0.81428 0.72373 0.61705 0.89631 0.86138 0.90055 0.17166 0.05541 0.18042 1.17426 0.81422 0.72312 0.63314 0.87514 0.88093 0.91880 0.11515 0.16404 0.22240 1.17434 0.81427 0.73246 0.63628 0.79367 0.90273 0.93405 0.12034 0.15227 0.21775 1.17446 0.81432 0.77134 0.27914 0.84374 0.90222 0.78064 -0.02397 0.06906 0.19455 1.17426 0.81445 0.73529 0.67632 0.84269 0.87980 0.95880 0.14080 0.14354 0.23718 0.51555 0.26964 0.51302 0.27987 0.51310 0.28538 0.51352 0.28353 0.50994 0.25771 0.51235 0.27371 0.51568 0.26865 0.51303 0.28458 0.49956 0.20770 0.50812 0.24043 0.51345 0.29075 0.51007 0.25652 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N C C C C C C H H H H H H H H H H H H -0.073935 -0.386930 -0.400188 -0.395088 -0.521194 -0.478153 0.194480 -0.603141 0.214812 0.207108 0.201524 0.202952 0.232343 0.213941 0.215673 0.202394 0.292744 0.251450 0.195803 0.233406 0.00000 -1.01380154e-02 1.00647135e+00 -4.49002375e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0258 2.5582 -0.1141 2.5609 -43.4808 -48.8285 -50.5116 -3.6607 0.0923 0.2697 4.1262 -1.2215 -2.9047 -3.6607 0.0923 0.2697 -18.5079 6.2191 0.3542 -1.8649 2.6991 0.7114 2.5369 -1.3512 -1.0835 -1.1224 -962.4000 -368.5500 -94.0571 -17.2225 8.4652 -21.9755 4.9930 3.4360 -0.9273 -219.2900 -192.2431 -76.9109 -1.8130 1.1235 0.3648 0 -344.8610989 2.708E-9 2.432E-5 3.0677136,-0.9081643,-2.1595492,-2.7216464,0.0686089,0.2004823 C01 [X(C6H12N2)] -0.010138 1.0064713 -0.0449002 @ 0.000110226 0.000013949 0.000023006 -0.000006924 -0.000022132 -0.000000743 0.000004194 0.000014459 0.000003300 0.000013570 0.000014927 -0.000015312 0.000021808 -0.000000611 -0.000022929 -0.000051003 0.000011495 0.000028357 -0.000027152 -0.000051120 -0.000031301 -0.000071736 0.000021425 -0.000013682 -0.000007775 0.000002028 -0.000014631 -0.000008431 0.000009333 -0.000014031 -0.000005953 -0.000001084 0.000010328 -0.000005708 0.000010244 0.000003906 -0.000003238 -0.000007312 -0.000001014 -0.000004933 0.000008818 0.000003485 0.000007270 -0.000004515 -0.000006971 0.000008500 0.000007168 0.000015471 0.000009710 -0.000019916 -0.000009026 0.000036728 0.000025102 0.000018966 -0.000015034 -0.000038112 0.000006972 -0.000004120 0.000005856 0.000015849 100.0776 AuxInfo=1/0/N:8,3,4,5,6,7,2,1/CRV:6.3,8.2/rA:20N2NCCCCC3CHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s2s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s2;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000292255 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.0776 0 1 AuxInfo=1/0/N:8,3,4,5,6,7,2,1/CRV:6.3,8.2/rA:20N2NCCCCC3CHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s2s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s2;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4678.inp" -scrdir="/scratch/" chk=000292255-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 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 (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| 0.000125 0.000025 0.041821 0.010155 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.778984e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 384.2486999908 104 240 104 31 31 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:8,3,4,5,6,7,2,1/CRV:6.3,8.2/rA:20N2NCCCCC3CHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s2s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s2;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.334119 0.000000 2.918946 3.783414 0.000000 2.569176 4.218889 1.544639 0.000000 2.547279 2.463476 1.545213 2.516825 0.000000 1.481263 3.700587 2.529841 1.549130 2.961200 0.000000 1.313628 1.393450 2.538634 2.836720 1.536456 2.417603 0.000000 2.807981 1.464260 5.023101 5.184618 3.850909 4.288106 2.498524 0.000000 3.981211 4.629078 1.105769 2.201933 2.188572 3.505042 3.490893 5.958933 0.000000 3.151145 4.063270 1.108267 2.178521 2.183853 2.756509 2.895414 5.208462 1.782927 0.000000 2.960305 4.375338 2.175253 1.109024 2.740226 2.188985 3.108932 5.340679 2.542905 3.090293 0.000000 3.489924 5.281771 2.201177 1.106705 3.494243 2.188185 3.889861 6.206434 2.538745 2.547168 1.784683 0.000000 3.147058 2.848137 2.185139 2.873934 1.108911 3.526097 2.164855 4.213320 2.454780 3.090719 2.652252 3.855702 0.000000 3.336882 2.627412 2.196971 3.483403 1.108381 3.888577 2.177901 4.060674 2.600547 2.464170 3.799112 4.355759 1.780051 0.000000 2.099546 4.358094 3.485096 2.191547 3.871381 1.107482 3.205700 4.711113 4.353142 3.813820 2.450067 2.599435 4.234580 4.870417 0.000000 2.104036 4.257086 2.911964 2.184916 3.568391 1.111438 3.047181 4.748755 3.883902 2.704306 3.088042 2.429520 4.334810 4.308639 1.771043 0.000000 3.238574 1.017928 4.036005 4.758977 2.563913 4.493829 2.078896 2.155841 4.712042 4.320468 4.878499 5.816942 2.826173 2.350666 5.229975 5.034067 0.000000 2.685523 2.113211 5.233249 5.076685 4.184950 4.071856 2.749635 1.104232 6.184598 5.543346 5.096967 6.076934 4.407391 4.644102 4.238910 4.653691 2.944671 0.000000 3.878715 2.105480 5.875744 6.156506 4.558443 5.357446 3.391662 1.103924 6.732713 6.087670 6.236355 7.207552 4.791060 4.600176 5.771490 5.839835 2.350849 1.803727 0.000000 2.931593 2.139456 5.260638 5.417385 4.291759 4.337384 2.892710 1.107681 6.271222 5.222669 5.769709 6.344575 4.875925 4.433855 4.797729 4.541654 2.824505 1.776495 1.803814 0.000000 C6H12N2 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 0 100.0776 AuxInfo=1/0/N:8,3,4,5,6,7,2,1/CRV:6.3,8.2/rA:20N2NCCCCC3CHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s2s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s2;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 4.1063132 1.4132822 1.1068757 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= 2628 NPrTT= 13084 LenC2= 2574 LenP2D= 9464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.52D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -344.677882746036 -344.699215542941 -0.021332796905 -344.811964315223 -0.112748772281 -344.429511535340 0.382452779883 -344.816255172514 -0.386743637174 -344.860918332190 -0.044663159676 -344.861097156268 -0.000178824078 -344.861122698238 -0.000025541970 -344.861126902472 -0.000004204235 -344.861091488312 0.000035414160 -344.861091550525 -0.000000062213 -344.861091568362 -0.000000017838 -344.861091633745 -0.000000065382 -344.861091641144 -0.000000007400 -344.861091641175 -0.000000000030 -344.861091641188 -0.000000000013 -344.861091641 16 3.430597350327e+02 -1.570380860958e+03 4.982113342930e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15916184. IVT= 52462 IEndB= 52462 NGot= 402653184 MDV= 387692193 LenX= 387692193 LenY= 387680936 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= 5460 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15915200. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.59D-15 1.59D-09 XBig12= 9.68D+01 5.88D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.59D-15 1.59D-09 XBig12= 2.33D+01 1.18D+00. 60 vectors produced by pass 2 Test12= 3.59D-15 1.59D-09 XBig12= 4.01D-02 2.69D-02. 60 vectors produced by pass 3 Test12= 3.59D-15 1.59D-09 XBig12= 1.15D-05 4.39D-04. 27 vectors produced by pass 4 Test12= 3.59D-15 1.59D-09 XBig12= 6.73D-10 2.84D-06. 3 vectors produced by pass 5 Test12= 3.59D-15 1.59D-09 XBig12= 2.45D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 270 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.747 -6.852 79.945 0.021 -1.218 56.746 136.523 -23.337 145.225 1.459 -4.993 92.880 (Enter /mnt/data/applications/G09/g09/l716.exe) PT395.300S 2018-04-10T05:43:55.000+02:00 -14.00065 -13.94841 -9.95022 -9.90876 -9.90189 -9.90100 -9.89330 -9.88507 -0.85776 -0.78721 -0.70590 -0.66846 -0.61013 -0.57107 -0.53150 -0.48237 -0.43975 -0.41054 -0.40611 -0.37935 -0.37290 -0.36767 -0.34691 -0.33666 -0.32918 -0.30134 -0.28397 -0.28280 -0.25605 -0.16948 -0.16574 0.01140 0.06362 0.09759 0.10804 0.11185 0.12902 0.13191 0.13632 0.15401 0.16205 0.16695 0.18779 0.18866 0.19781 0.20079 0.20436 0.22249 0.23103 0.24056 0.25492 0.27080 0.28718 0.29092 0.30822 0.31554 0.32003 0.32869 0.34027 0.38483 0.38932 0.40351 0.43582 0.45393 0.46391 0.46959 0.48411 0.50597 0.52898 0.58110 0.60050 0.64566 0.67453 0.69226 0.75881 0.81995 0.84824 0.88886 0.91592 0.93673 0.97839 0.98205 1.01542 1.05141 1.08174 1.10291 1.10704 1.12997 1.13626 1.16230 1.21240 1.24502 1.33828 1.37460 1.42152 1.55452 22.43787 22.54493 22.56363 22.60147 22.65784 22.66918 31.50726 31.60367 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 N N C C C C C C H H H H H H H H H H H H -0.073937 -0.386927 -0.400180 -0.395063 -0.521216 -0.478174 0.194504 -0.603138 0.214809 0.207104 0.201517 0.202947 0.232343 0.213944 0.215675 0.202395 0.292743 0.251447 0.195802 0.233405 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N N C C C C C C -0.073937 -0.094185 0.021734 0.009401 -0.074929 -0.060104 0.194504 0.077516 0.00000 -3.65142536e-03 1.00677597e+00 -3.87056964e-02 9.47474873e+01 -6.85249939e+00 7.99446636e+01 2.06041390e-02 -1.21774037e+00 5.67458686e+01 -14.2911 -8.9063 -0.0003 -0.0002 0.0006 11.8522 64.8920 85.3659 169.2390 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 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 64.8602 85.3206 169.2295 206.2033 228.3260 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