Gaussian 09 GINC-KIMIK2034 CBGUSER 000235700 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 100.07430000000001 0 1 AuxInfo=1/0/N:7,8,4,5,6,2,3,1/rA:20OCCCCCCCHHHHHHHHHHHH/rB:;s1s2;s2;s3;s1s2;s4;s5s7;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25310.inp" -scrdir="/scratch/" chk=000235700.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235700 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 R21 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 3 6 3 4 6 9 5 10 7 11 12 8 13 14 15 16 8 17 18 19 20 1.4846 1.4725 1.5614 1.5214 1.549 1.108 1.5231 1.1014 1.5332 1.1077 1.1092 1.5312 1.106 1.1134 1.0942 1.0929 1.5333 1.1076 1.1057 1.107 1.1066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 3 3 3 3 4 4 6 1 1 1 2 2 5 2 2 2 7 7 11 3 3 3 8 8 13 1 1 1 2 2 15 4 4 4 8 8 17 5 5 5 7 7 19 1 2 2 2 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 7 7 7 8 8 8 8 8 8 6 4 6 9 6 9 9 2 5 10 5 10 10 7 11 12 11 12 12 8 13 14 13 14 14 2 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 91.6373 118.6605 85.9653 111.567 117.4857 109.3678 112.1553 90.5321 109.0346 107.5642 119.3528 114.3788 112.8644 113.1025 109.5566 109.0882 109.9347 109.1447 105.7456 113.2434 110.2483 107.7545 110.055 109.7816 105.4386 91.4754 109.1543 109.0108 116.3643 116.8727 111.6686 110.6452 110.0234 109.8854 109.7643 110.2363 106.1908 110.9316 110.0605 109.6105 110.0023 110.0802 106.0396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 6 6 6 3 3 3 4 4 4 6 6 6 9 9 9 3 3 3 6 6 6 9 9 9 3 3 3 4 4 4 9 9 9 1 1 1 2 2 2 10 10 10 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 17 17 17 18 18 18 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 3 3 3 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 5 10 2 15 16 1 5 10 1 5 10 1 5 10 7 11 12 7 11 12 7 11 12 1 15 16 1 15 16 1 15 16 8 13 14 8 13 14 8 13 14 8 17 18 8 17 18 8 17 18 7 19 20 7 19 20 7 19 20 5 19 20 5 19 20 5 19 20 -4.8207 116.63 -120.6639 4.8607 -113.7727 124.0121 123.8481 11.5506 -126.5466 4.5914 -107.7061 114.1967 -107.6578 140.0446 1.9475 -25.5116 -148.5297 96.1509 75.6732 -47.3449 -162.6643 -155.0193 81.9625 -33.3569 -4.6307 107.6466 -116.8625 -124.9813 -12.704 122.7869 107.033 -140.6896 -5.1988 -125.4154 110.789 -3.7961 -23.5685 -147.3641 98.0508 115.1169 -8.6787 -123.2638 52.2157 -69.2451 174.1772 175.0242 53.5634 -63.0143 -69.4149 169.1242 52.5465 50.1897 -71.7857 171.9595 174.0911 52.1157 -64.1391 -70.2853 167.7394 51.4845 -65.9309 56.0784 172.5746 55.6827 177.692 -65.8119 172.3138 -65.6769 50.8193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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= 2600 LenP2D= 9828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.56D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00344 0.00626 0.01489 0.02083 0.02512 0.03411 0.03548 0.03577 0.04280 0.04429 0.04781 0.04917 0.05181 0.05433 0.05681 0.06142 0.06564 0.07040 0.07490 0.07973 0.07995 0.08361 0.08447 0.08525 0.09291 0.09673 0.10876 0.11659 0.12079 0.15812 0.17981 0.18801 0.22007 0.25078 0.27644 0.28096 0.28211 0.29420 0.29897 0.30086 0.32344 0.32383 0.32683 0.32810 0.32857 0.32870 0.32944 0.32983 0.33069 0.33113 0.33564 0.34405 0.34939 RFO step: Lambda=-3.06065528D-08. 1 2 3 0.00215094 0.00000384 0.00000000 0.00000471 0.00000361 0.00000361 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.88718 2.85733 2.96696 2.91093 2.94189 2.08799 2.91666 2.08654 2.92547 2.09513 2.09600 2.92655 2.08995 2.09256 2.09521 2.08518 2.92175 2.09646 2.09169 2.09711 2.09148 1.55805 2.07615 1.50385 1.91961 2.10115 1.91467 1.91303 1.57280 1.93759 1.90776 2.03469 2.01361 1.95779 1.97856 1.91124 1.89727 1.93149 1.88655 1.85408 1.96850 1.92210 1.87420 1.93281 1.89825 1.86388 1.59185 1.93860 1.94112 1.99543 2.05170 1.92123 1.92946 1.92838 1.90866 1.90251 1.93090 1.86292 1.92676 1.92824 1.90787 1.90962 1.92742 1.86300 -0.23902 1.83254 -2.28187 0.24115 -1.79611 2.34075 2.37651 0.39200 -1.96025 0.23253 -1.75198 2.17896 -1.67830 2.62038 0.26814 -0.52922 -2.69546 1.56910 1.27963 -0.88660 -2.90523 -2.75991 1.35704 -0.66158 -0.23506 1.75187 -2.23853 -2.35641 -0.36948 1.92331 1.68240 -2.61386 -0.32108 -2.37136 1.74290 -0.28034 -0.60471 -2.77363 1.48632 1.77173 -0.39719 -2.42043 0.88752 -1.22003 3.01760 3.04270 0.93514 -1.11042 -1.21688 2.95875 0.91319 0.97764 -1.13696 3.10111 3.14066 1.02606 -1.01905 -1.09946 3.06912 1.02401 -1.12890 0.99675 3.04242 0.99400 3.11964 -1.11787 3.03734 -1.12020 0.92547 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00015 0.00022 -0.00032 -0.00002 0.00000 0.00001 -0.00008 -0.00001 0.00017 0.00000 -0.00002 -0.00001 -0.00006 0.00003 0.00004 -0.00004 0.00011 0.00000 0.00000 0.00001 -0.00002 -0.00043 0.00016 -0.00029 -0.00029 0.00080 -0.00001 -0.00048 -0.00011 0.00012 0.00023 -0.00088 0.00055 0.00012 0.00011 0.00012 -0.00013 -0.00013 0.00003 -0.00001 -0.00068 -0.00001 0.00044 0.00033 -0.00012 0.00009 -0.00035 0.00002 0.00003 -0.00019 0.00041 0.00003 0.00030 -0.00001 -0.00016 -0.00019 0.00002 0.00003 -0.00056 0.00016 0.00009 0.00031 -0.00008 0.00010 -0.00253 -0.00351 -0.00312 0.00252 0.00289 0.00282 0.00328 0.00340 0.00358 0.00248 0.00260 0.00278 0.00312 0.00324 0.00342 -0.00009 -0.00008 -0.00007 0.00021 0.00021 0.00022 0.00021 0.00021 0.00022 -0.00247 -0.00267 -0.00241 -0.00270 -0.00290 -0.00264 -0.00292 -0.00312 -0.00285 -0.00433 -0.00425 -0.00459 -0.00483 -0.00475 -0.00509 -0.00480 -0.00472 -0.00506 -0.00173 -0.00169 -0.00162 -0.00160 -0.00155 -0.00149 -0.00166 -0.00161 -0.00155 0.00313 0.00301 0.00274 0.00286 0.00273 0.00246 0.00309 0.00296 0.00269 0.00028 0.00032 0.00058 0.00033 0.00038 0.00064 0.00027 0.00031 0.00057 0.00003 0.00007 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00004 -0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00005 0.00003 -0.00002 0.00005 0.00002 -0.00002 -0.00011 0.00001 0.00006 0.00002 -0.00005 0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00003 0.00003 -0.00010 0.00003 0.00005 0.00006 -0.00003 -0.00001 0.00000 -0.00009 0.00000 0.00002 0.00006 0.00000 -0.00004 -0.00004 0.00004 -0.00004 0.00009 -0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00006 -0.00001 0.00005 0.00006 0.00007 -0.00005 -0.00006 0.00001 -0.00015 -0.00010 -0.00011 -0.00004 0.00000 0.00000 -0.00011 -0.00007 -0.00007 0.00019 0.00015 0.00014 0.00018 0.00014 0.00013 0.00017 0.00013 0.00012 0.00005 -0.00005 0.00003 0.00000 -0.00009 -0.00001 0.00004 -0.00006 0.00002 -0.00006 -0.00008 -0.00012 -0.00005 -0.00008 -0.00012 -0.00007 -0.00010 -0.00013 -0.00011 -0.00001 0.00000 -0.00010 0.00000 0.00001 -0.00007 0.00003 0.00004 0.00018 0.00023 0.00026 0.00019 0.00024 0.00027 0.00020 0.00024 0.00027 -0.00012 -0.00017 -0.00016 -0.00022 -0.00027 -0.00026 -0.00019 -0.00025 -0.00023 -0.00012 0.00029 -0.00035 -0.00003 -0.00001 0.00004 -0.00009 -0.00002 0.00019 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00005 -0.00006 0.00014 -0.00002 0.00002 -0.00004 0.00000 -0.00047 0.00021 -0.00027 -0.00031 0.00069 -0.00001 -0.00043 -0.00009 0.00007 0.00026 -0.00087 0.00053 0.00013 0.00011 0.00011 -0.00015 -0.00009 0.00000 0.00002 -0.00080 0.00002 0.00050 0.00040 -0.00014 0.00008 -0.00036 -0.00007 0.00004 -0.00017 0.00047 0.00002 0.00025 -0.00005 -0.00012 -0.00023 0.00011 0.00002 -0.00056 0.00013 0.00009 0.00029 -0.00001 0.00009 -0.00248 -0.00346 -0.00305 0.00247 0.00283 0.00283 0.00313 0.00330 0.00348 0.00244 0.00260 0.00278 0.00301 0.00317 0.00335 0.00011 0.00007 0.00007 0.00038 0.00034 0.00035 0.00038 0.00034 0.00034 -0.00243 -0.00272 -0.00238 -0.00269 -0.00299 -0.00265 -0.00288 -0.00317 -0.00283 -0.00438 -0.00433 -0.00471 -0.00488 -0.00483 -0.00521 -0.00487 -0.00481 -0.00520 -0.00185 -0.00170 -0.00163 -0.00170 -0.00155 -0.00148 -0.00173 -0.00158 -0.00151 0.00331 0.00324 0.00300 0.00305 0.00297 0.00273 0.00328 0.00321 0.00297 0.00016 0.00015 0.00043 0.00011 0.00010 0.00038 0.00007 0.00006 0.00034 2.88707 2.85762 2.96661 2.91090 2.94188 2.08803 2.91656 2.08652 2.92566 2.09511 2.09597 2.92655 2.08993 2.09255 2.09527 2.08512 2.92188 2.09644 2.09171 2.09708 2.09148 1.55758 2.07636 1.50358 1.91930 2.10184 1.91466 1.91260 1.57270 1.93767 1.90802 2.03382 2.01413 1.95792 1.97867 1.91135 1.89712 1.93140 1.88655 1.85410 1.96769 1.92212 1.87470 1.93321 1.89811 1.86395 1.59149 1.93853 1.94116 1.99526 2.05217 1.92125 1.92971 1.92833 1.90853 1.90229 1.93101 1.86294 1.92620 1.92837 1.90796 1.90991 1.92740 1.86309 -0.24149 1.82908 -2.28492 0.24362 -1.79328 2.34358 2.37964 0.39530 -1.95677 0.23496 -1.74938 2.18174 -1.67529 2.62355 0.27149 -0.52912 -2.69539 1.56917 1.28001 -0.88626 -2.90488 -2.75953 1.35738 -0.66124 -0.23748 1.74915 -2.24091 -2.35910 -0.37247 1.92066 1.67952 -2.61704 -0.32391 -2.37574 1.73857 -0.28505 -0.60959 -2.77846 1.48111 1.76687 -0.40200 -2.42563 0.88567 -1.22173 3.01597 3.04100 0.93359 -1.11189 -1.21861 2.95717 0.91169 0.98095 -1.13373 3.10410 -3.13947 1.02903 -1.01632 -1.09617 3.07233 1.02698 -1.12873 0.99690 3.04285 0.99411 3.11975 -1.11749 3.03741 -1.12014 0.92581 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000008 0.009967 0.002152 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.939471e-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 R21 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 3 6 3 4 6 9 5 10 7 11 12 8 13 14 15 16 8 17 18 19 20 1.5278 1.512 1.57 1.5404 1.5568 1.1049 1.5434 1.1041 1.5481 1.1087 1.1092 1.5487 1.106 1.1073 1.1087 1.1034 1.5461 1.1094 1.1069 1.1097 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 3 3 3 3 4 4 6 1 1 1 2 2 5 2 2 2 7 7 11 3 3 3 8 8 13 1 1 1 2 2 15 4 4 4 8 8 17 5 5 5 7 7 19 1 2 2 2 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 7 7 7 8 8 8 8 8 8 6 4 6 9 6 9 9 2 5 10 5 10 10 7 11 12 11 12 12 8 13 14 13 14 14 2 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 89.2695 118.9547 86.1643 109.9856 120.3873 109.7026 109.6085 90.1147 111.016 109.3066 116.5793 115.3712 112.1731 113.3632 109.506 108.7057 110.666 108.0916 106.2311 112.7865 110.1282 107.3838 110.7421 108.762 106.7923 91.2063 111.0738 111.2183 114.3299 117.5539 110.0783 110.55 110.488 109.3579 109.006 110.6323 106.7373 110.3952 110.4803 109.313 109.4132 110.4328 106.7422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 6 6 6 3 3 3 4 4 4 6 6 6 9 9 9 3 3 3 6 6 6 9 9 9 3 3 3 4 4 4 9 9 9 1 1 1 2 2 2 10 10 10 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 17 17 17 18 18 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 3 3 3 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 5 10 2 15 16 1 5 10 1 5 10 1 5 10 7 11 12 7 11 12 7 11 12 1 15 16 1 15 16 1 15 16 8 13 14 8 13 14 8 13 14 8 17 18 8 17 18 8 17 18 7 19 20 7 19 20 7 19 20 5 19 20 5 19 20 5 19 -13.6946 104.9967 -130.7413 13.8167 -102.9098 134.1153 136.1638 22.4599 -112.3138 13.3229 -100.381 124.8453 -96.1593 150.1368 15.3631 -30.3223 -154.4383 89.9029 73.3174 -50.7987 -166.4574 -158.1311 77.7528 -37.9059 -13.4677 100.3748 -128.2582 -135.0122 -21.1696 110.1973 96.3941 -149.7633 -18.3963 -135.8691 99.8609 -16.0622 -34.6472 -158.9172 85.1596 101.5127 -22.7573 -138.6805 50.8514 -69.9028 172.8955 174.3338 53.5796 -63.6221 -69.722 169.5238 52.3221 56.0146 -65.1433 177.6805 -180.0532 58.7889 -58.3873 -62.9943 175.8478 58.6715 -64.681 57.1095 174.318 56.9519 178.7424 -64.0492 174.0267 -64.1828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 100.07430000000001 AuxInfo=1/0/N:7,8,4,5,6,2,3,1/rA:20OCCCCCCCHHHHHHHHHHHH/rB:;s1s2;s2;s3;s1s2;s4;s5s7;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.164521 0.000000 1.484615 1.561414 0.000000 3.392093 1.521382 2.651658 0.000000 2.449286 2.662616 1.523136 3.049518 0.000000 1.472471 1.549038 2.120654 2.624779 3.199020 0.000000 3.669195 2.548718 2.937014 1.533235 2.524533 3.312387 0.000000 3.613601 2.947854 2.550563 2.521840 1.531220 3.841855 1.533322 0.000000 2.850241 1.107978 2.222048 2.158762 3.506335 2.218476 3.457769 3.782394 0.000000 2.098554 2.251812 1.101358 3.452866 2.199213 2.881212 3.886253 3.278909 2.423699 0.000000 3.920605 2.160994 3.518737 1.107720 4.007060 2.798406 2.176232 3.482860 2.642521 4.347572 0.000000 4.207827 2.156040 3.196281 1.109158 3.571782 3.534392 2.167137 2.835741 2.330329 3.740473 1.767512 0.000000 3.129295 3.527453 2.170038 3.998349 1.105954 4.115655 3.483276 2.174676 4.186984 2.339101 5.018622 4.332414 0.000000 2.373164 3.207387 2.143319 3.592596 1.113383 3.238185 2.857861 2.176743 4.180329 2.929408 4.366136 4.331134 1.765882 0.000000 2.103023 2.258789 2.831751 2.773602 3.491735 1.094187 3.134673 3.929302 3.096304 3.766560 2.696014 3.837067 4.515694 3.265417 0.000000 2.100259 2.263729 2.913040 3.425375 4.177248 1.092919 4.330987 4.884542 2.463093 3.390731 3.414320 4.209307 4.999783 4.229594 1.809649 0.000000 3.459450 2.882086 3.174787 2.177293 2.734510 3.095659 1.107621 2.174051 3.926972 4.245686 2.474866 3.082835 3.776732 2.620106 2.591210 4.132567 0.000000 4.770094 3.495115 4.001966 2.174082 3.482508 4.311017 1.105691 2.178639 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2.198303 4.415927 2.182342 1.109745 3.830989 3.160595 3.799592 2.605987 2.541392 3.100444 4.596534 5.403561 3.093913 2.556802 0.000000 4.581881 4.026630 3.521134 3.507013 2.181060 4.731923 2.193216 1.106762 4.932822 4.118740 4.363019 3.803684 2.519441 2.491642 4.526574 5.823433 2.546619 2.500099 1.778785 0.000000 3.2140212 1.9864791 1.4656409 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= 104 104 104 104 104 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 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= 2598 LenP2D= 9790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.41D-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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -348.482585168798 -348.526764548478 -0.044179379679 -348.650226350866 -0.123461802388 -348.650895408050 -0.000669057184 -348.654732512663 -0.003837104613 -348.654777187100 -0.000044674437 -348.654784543055 -0.000007355955 -348.654785429985 -0.000000886930 -348.654785602235 -0.000000172251 -348.654785597194 0.000000005041 -348.654785625506 -0.000000028312 -348.654785627045 -0.000000001539 -348.654785627093 -0.000000000048 -348.654785627094 -0.000000000001 -348.654785627 14 3.471918582680e+02 -1.616799731410e+03 5.185712235265e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15922178. IVT= 52286 IEndB= 52286 NGot= 939524096 MDV= 924563281 LenX= 924563281 LenY= 924552024 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. -6.81758870e-01 -5.41478609e-01 -3.79089670e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.020612927 0.017127677 0.011075174 0.002873822 -0.007229877 -0.006378939 0.001998016 0.005463089 -0.005663242 -0.006706630 -0.008638606 -0.003384062 -0.004465348 0.013364576 0.001169314 0.003680464 -0.002305442 -0.001621043 -0.005498522 -0.001916188 0.003802646 -0.007859991 0.003649852 0.001022900 0.000912829 0.001145868 0.002722853 -0.003258947 0.000721413 -0.004703826 0.000784057 -0.001161048 -0.000371008 -0.001568038 0.001056866 0.000562188 -0.000659081 0.000638564 -0.001020370 -0.000146773 -0.003543036 -0.003605892 -0.004071588 -0.007844939 0.006120604 0.003944098 -0.009587395 0.000548390 0.000527568 0.001446508 0.001243940 -0.000519803 -0.001128862 -0.000256237 -0.000645051 -0.001915672 -0.001526865 0.000065992 0.000656651 0.000263475 0.020612927 0.005472818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -348.659287442589 -348.659379289803 -0.000091847213 -348.659379024122 0.000000265680 -348.659380398725 -0.000001374602 -348.659436944259 -0.000056545534 -348.659437020661 -0.000000076403 -348.659437067205 -0.000000046544 -348.659437095859 -0.000000028654 -348.659437100547 -0.000000004688 -348.659437100577 -0.000000000030 -348.659437100583 -0.000000000006 -348.659437101 11 3.468494258065e+02 -1.607137930601e+03 5.139437156463e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15921489. IVT= 52286 IEndB= 52286 NGot= 939524096 MDV= 924563281 LenX= 924563281 LenY= 924552024 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. (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 -18.742999 -9.939828 -9.933091 -9.906447 -9.896932 -9.893707 -9.893479 -9.888366 -0.919934 -0.740529 -0.682392 -0.651055 -0.604796 -0.549052 -0.527765 -0.467677 -0.445668 -0.412451 -0.400618 -0.382659 -0.373576 -0.364097 -0.342449 -0.321889 -0.305528 -0.304216 -0.293062 -0.271428 -0.257571 -0.240059 -0.186836 0.025110 0.075089 0.088270 0.095184 0.100965 0.117198 0.123581 0.139069 0.144619 0.156074 0.164200 0.171634 0.178197 0.187990 0.197836 0.216319 0.218741 0.225481 0.244796 0.246639 0.268940 0.278958 0.293143 0.303167 0.311157 0.315783 0.327323 0.354807 0.361756 0.390897 0.400196 0.408607 0.423673 0.434404 0.444651 0.472047 0.485513 0.493740 0.528283 0.547690 0.604287 0.648670 0.724995 0.799399 0.864766 0.898025 0.915352 0.951714 0.973857 0.998492 1.014019 1.021899 1.042171 1.092507 1.103796 1.115410 1.131565 1.150374 1.160888 1.194796 1.246222 1.350405 1.384318 1.409802 1.773400 22.437514 22.531513 22.582025 22.612061 22.651731 22.673641 22.675461 41.551747 29.118434 15.959583 15.958831 15.957541 15.958086 15.958899 15.958246 15.957144 2.268245 1.419555 1.457302 1.663295 1.539284 1.406064 1.406331 1.159686 0.995690 1.186359 1.217935 1.138828 1.173559 1.289434 1.257441 1.222185 1.335596 1.251934 1.276566 1.313552 1.407691 1.984143 2.227277 1.718691 1.667110 1.059734 1.040148 1.102986 1.188319 1.114961 1.574396 1.372190 1.181086 1.152676 1.468482 1.266742 1.337516 1.364342 1.284617 1.342664 1.350635 1.082759 1.439184 1.467372 1.377952 1.445608 1.273615 1.333931 1.439939 1.581564 1.721913 1.733747 1.985411 1.575526 1.730864 2.603752 2.429166 2.199210 2.111043 2.431100 2.222266 1.670366 2.269479 1.407781 1.787191 1.941136 2.490151 3.025451 2.806172 2.877045 2.926663 3.094692 3.108595 3.017428 2.914640 2.919067 2.664044 2.622136 2.670726 2.758954 2.787989 2.655745 2.735619 2.691838 2.829804 2.866127 2.854601 5.111693 57.423331 57.403165 57.409267 57.407098 57.385018 57.383618 57.365492 105.845187 3.468494258065D+02 PT638.600S 2017-12-17T03:15:08.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O C C C C C C C H H H H H H H H H H H H -0.265016 -0.149272 -0.085761 -0.469330 -0.447664 -0.357572 -0.398354 -0.398393 0.238238 0.227968 0.213032 0.202575 0.215361 0.233618 0.204957 0.216318 0.201941 0.210341 0.198766 0.208247 0.00000 -9.89371 -9.89348 -9.88837 -0.91993 -0.74053 -0.68239 -0.65106 -0.60480 -0.54905 -0.52776 -0.46768 -0.44567 -0.41245 -0.40062 -0.38266 -0.37358 -0.36410 -0.34245 -0.32189 -0.30553 -0.30422 -0.29306 -0.27143 -0.25757 -0.24006 -0.18684 0.02511 0.07509 0.08827 0.09518 0.10096 0.11720 0.12358 0.13907 0.14462 0.15607 0.16420 0.17163 0.17820 0.18799 0.19784 0.21632 0.21874 0.22548 0.24480 0.24664 0.26894 0.27896 0.29314 0.30317 0.31116 0.31578 0.32732 0.35481 0.36176 0.39090 0.40020 0.40861 0.42367 0.43440 0.44465 0.47205 0.48551 0.49374 0.52828 0.54769 0.60429 0.64867 0.72499 0.79940 0.86477 0.89803 0.91535 0.95171 0.97386 0.99849 1.01402 1.02190 1.04217 1.09251 1.10380 1.11541 1.13157 1.15037 1.16089 1.19480 1.24622 1.35041 1.38432 1.40980 1.77340 22.43751 22.53151 22.58203 22.61206 22.65173 22.67364 22.67546 41.55175 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 -18.74300 -9.93983 -9.93309 -9.90645 -9.89693 -9.89371 -9.89348 -9.88837 -0.91993 -0.74053 -0.68239 -0.65106 -0.60480 -0.54905 -0.52776 -0.46768 -0.44567 -0.41245 -0.40062 -0.38266 -0.37358 -0.36410 -0.34245 -0.32189 -0.30553 -0.30422 -0.29306 -0.27143 -0.25757 -0.24006 -0.18684 0.02511 0.07509 0.08827 0.09518 0.10096 0.11720 0.12358 0.13907 0.14462 0.15607 0.16420 0.17163 0.17820 0.18799 0.19784 0.21632 0.21874 0.22548 0.24480 0.24664 0.26894 0.27896 0.29314 0.30317 0.31116 0.31578 0.32732 0.35481 0.36176 0.39090 0.40020 0.40861 0.42367 0.43440 0.44465 0.47205 0.48551 0.49374 0.52828 0.54769 0.60429 0.64867 0.72499 0.79940 0.86477 0.89803 0.91535 0.95171 0.97386 0.99849 1.01402 1.02190 1.04217 1.09251 1.10380 1.11541 1.13157 1.15037 1.16089 1.19480 1.24622 1.35041 1.38432 1.40980 1.77340 22.43751 22.53151 22.58203 22.61206 22.65173 22.67364 22.67546 41.55175 0.58057 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11302 0.03483 -0.02191 -0.04797 0.02595 -0.01660 -0.02838 -0.01029 -0.01133 -0.01390 -0.02604 -0.00118 0.01885 0.00656 0.00114 -0.00312 -0.00536 0.00857 0.01903 0.00067 -0.00745 -0.02696 -0.00158 0.04928 0.00491 -0.00209 -0.00086 0.00216 -0.00708 -0.00265 -0.00263 -0.02172 -0.00330 0.00434 -0.00297 0.00393 0.00488 0.00912 0.01000 -0.00226 -0.00976 -0.00445 0.00332 -0.00598 -0.00113 -0.00193 0.00095 0.00130 -0.00044 0.01181 -0.02394 -0.00716 -0.01611 0.00461 0.00570 -0.00316 0.01895 -0.00500 -0.00792 0.00802 0.00105 -0.00150 0.00162 0.00630 -0.01928 -0.02118 -0.01747 -0.00106 0.00321 0.00126 -0.01082 -0.01220 -0.00253 0.00376 -0.00391 -0.00282 0.01409 -0.00009 -0.01168 -0.00982 -0.01594 0.02349 -0.00334 0.01054 0.02111 0.03552 -0.01649 0.14113 -0.00004 0.00064 -0.00139 -0.00072 0.00038 -0.00096 0.00005 -1.73063 0.45930 0.00000 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 1.13256 0.85917 0.95963 0.93720 1.12708 1.03325 1.19183 0.35605 0.30818 0.37970 1.17433 0.81412 0.72854 0.58920 0.87392 0.85963 0.88428 0.05181 0.06971 0.10057 1.17453 0.81402 0.74844 0.56624 0.75849 0.88633 0.86486 0.07576 0.04060 0.16320 1.17430 0.81424 0.72330 0.63933 0.86269 0.89448 0.90167 0.08606 0.16810 0.18281 1.17429 0.81422 0.72609 0.62476 0.85639 0.89555 0.91355 0.05878 0.16486 0.21063 1.17446 0.81419 0.75033 0.61647 0.90673 0.73343 0.92274 0.19010 0.09729 0.14231 1.17431 0.81428 0.72316 0.62860 0.89974 0.86096 0.89144 0.18664 0.05951 0.15980 1.17431 0.81429 0.72298 0.62952 0.87315 0.87101 0.90774 0.11575 0.08744 0.18822 0.51873 0.24850 0.52219 0.24701 0.51289 0.27789 0.51385 0.28686 0.51552 0.26651 0.50962 0.26184 0.51510 0.28810 0.51769 0.26534 0.51368 0.29087 0.51496 0.27450 0.51349 0.29175 0.51466 0.27823 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O C C C C C C C H H H H H H H H H H H H -0.284646 -0.146103 -0.092459 -0.446987 -0.439130 -0.348055 -0.398429 -0.384404 0.232771 0.230805 0.209217 0.199288 0.217974 0.228543 0.196798 0.216974 0.195442 0.210538 0.194757 0.207106 0.00000 -8.44691479e-01 -5.58123572e-01 -2.36966706e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1470 -1.4186 -0.6023 2.6429 -54.8333 -48.4536 -47.7858 -4.0872 -1.0873 -1.2143 -4.4757 1.9039 2.5718 -4.0872 -1.0873 -1.2143 -4.9619 2.4645 -3.7377 2.9524 -9.7361 -2.6086 4.2457 0.4267 -2.3616 -2.9382 -669.2334 -405.2922 -153.2200 -13.4401 -3.6878 5.7259 -0.1575 -1.5479 4.1371 -175.2237 -133.2005 -93.6307 -1.5837 -3.6197 2.4176 0 -348.6594371 7.89E-9 2.027E-5 -3.3275959,1.4155394,1.9120566,-3.0387674,-0.808359,-0.9028304 C01 [X(C7H12O1)] -0.8446915 -0.5581236 -0.2369667 @ 0.000026216 0.000025386 -0.000033282 0.000003256 0.000050826 0.000006453 -0.000003570 -0.000056629 0.000003494 0.000008895 -0.000038016 -0.000019830 0.000016112 0.000019294 0.000049774 -0.000038983 -0.000051995 -0.000007273 0.000007198 0.000018665 0.000030390 -0.000009529 0.000008461 -0.000056483 -0.000008067 -0.000004149 -0.000008826 0.000006125 -0.000014017 -0.000000540 -0.000007798 0.000008740 0.000002711 -0.000004997 0.000006347 0.000002442 0.000009210 0.000000898 0.000003404 -0.000002822 -0.000006185 0.000005266 -0.000008483 -0.000001855 0.000007596 -0.000011511 -0.000010797 0.000015335 0.000003305 0.000009291 -0.000003126 -0.000005647 0.000006558 -0.000003365 0.000007472 0.000008171 0.000005851 0.000013616 0.000021006 0.000000010 100.07430000000001 AuxInfo=1/0/N:7,8,4,5,6,2,3,1/rA:20OCCCCCCCHHHHHHHHHHHH/rB:;s1s2;s2;s3;s1s2;s4;s5s7;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000235700 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.07430000000001 0 1 AuxInfo=1/0/N:7,8,4,5,6,2,3,1/rA:20OCCCCCCCHHHHHHHHHHHH/rB:;s1s2;s2;s3;s1s2;s4;s5s7;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12820.inp" -scrdir="/scratch/" chk=000235700-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 000235700 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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| 0.000195 0.000058 0.005865 0.001724 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.163650e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 397.6853231522 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 0 100.07430000000001 AuxInfo=1/0/N:7,8,4,5,6,2,3,1/rA:20OCCCCCCCHHHHHHHHHHHH/rB:;s1s2;s2;s3;s1s2;s4;s5s7;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.192925 0.000000 1.527832 1.570047 0.000000 3.535366 1.540398 2.679469 0.000000 2.531364 2.648720 1.543429 3.053120 0.000000 1.512033 1.556782 2.135791 2.687468 3.121077 0.000000 3.913972 2.580844 3.005018 1.548095 2.541207 3.373656 0.000000 3.773339 2.968114 2.575270 2.543123 1.548665 3.843556 1.546122 0.000000 2.749243 1.104916 2.207197 2.177451 3.525609 2.190644 3.497215 3.834891 0.000000 2.160765 2.273718 1.104149 3.407496 2.210803 2.989756 3.861146 3.196894 2.436380 0.000000 4.096518 2.177738 3.564042 1.108696 4.011698 2.898479 2.199383 3.510248 2.631654 4.337742 0.000000 4.274705 2.167701 3.168835 1.109155 3.568040 3.584973 2.166392 2.842531 2.368095 3.596063 1.773943 0.000000 3.119304 3.559391 2.186346 4.045840 1.105954 4.033360 3.509112 2.198791 4.279310 2.375827 5.057826 4.392792 0.000000 2.474101 3.078568 2.151654 3.483272 1.107333 3.026396 2.791227 2.174326 4.078842 3.005638 4.245566 4.235262 1.776777 0.000000 2.172821 2.252803 2.772584 2.842923 3.257230 1.108740 3.134241 3.813939 3.099382 3.790501 2.875954 3.905875 4.253648 2.846378 0.000000 2.170593 2.287002 3.026393 3.423791 4.181578 1.103429 4.340053 4.908557 2.460057 3.666683 3.385982 4.223926 5.033518 4.087536 1.812972 0.000000 3.795713 2.925447 3.291789 2.197638 2.744999 3.179675 1.109397 2.176802 3.964396 4.309002 2.508803 3.090077 3.766207 2.533982 2.594997 4.141804 0.000000 5.015814 3.521497 4.053928 2.181224 3.507273 4.386188 1.106874 2.195843 4.306346 4.823555 2.554005 2.441556 4.362774 3.769779 4.084357 5.283416 1.778539 0.000000 4.309175 3.224534 2.878668 2.755483 2.198303 4.415927 2.182342 1.109745 3.830990 3.160596 3.799592 2.605987 2.541392 3.100444 4.596534 5.403561 3.093913 2.556801 0.000000 4.581882 4.026630 3.521134 3.507013 2.181061 4.731923 2.193215 1.106761 4.932822 4.118741 4.363019 3.803683 2.519442 2.491642 4.526574 5.823433 2.546619 2.500098 1.778784 0.000000 C7H12O 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 0 100.07430000000001 AuxInfo=1/0/N:7,8,4,5,6,2,3,1/rA:20OCCCCCCCHHHHHHHHHHHH/rB:;s1s2;s2;s3;s1s2;s4;s5s7;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 3.2140210 1.9864787 1.4656406 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= 2598 LenP2D= 9790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.41D-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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -348.497801100298 -348.541222001030 -0.043420900732 -348.654498820373 -0.113276819344 -348.654445071736 0.000053748637 -348.659363092170 -0.004918020434 -348.659413757016 -0.000050664847 -348.659421636292 -0.000007879276 -348.659428670174 -0.000007033882 -348.659428736983 -0.000000066809 -348.659428750904 -0.000000013921 -348.659428761997 -0.000000011092 -348.659428762558 -0.000000000561 -348.659428762620 -0.000000000062 -348.659428762618 0.000000000001 -348.659428762622 -0.000000000004 -348.659428763 15 3.468494924549e+02 -1.607137886834e+03 5.139436424647e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15921665. 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=15922369. 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= 6.34D+01 2.04D+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= 9.56D+00 4.13D-01. 60 vectors produced by pass 2 Test12= 3.59D-15 1.59D-09 XBig12= 2.30D-02 2.03D-02. 60 vectors produced by pass 3 Test12= 3.59D-15 1.59D-09 XBig12= 4.53D-06 1.84D-04. 26 vectors produced by pass 4 Test12= 3.59D-15 1.59D-09 XBig12= 1.51D-10 1.34D-06. 3 vectors produced by pass 5 Test12= 3.59D-15 1.59D-09 XBig12= 4.33D-15 8.88D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 269 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.682 2.239 73.805 1.127 1.987 64.550 115.508 0.338 114.960 4.837 4.160 109.887 (Enter /mnt/data/applications/G09/g09/l716.exe) PT421.400S 2017-12-17T03:17:00.000+01:00 -18.74300 -9.93983 -9.93310 -9.90645 -9.89693 -9.89370 -9.89347 -9.88836 -0.91994 -0.74053 -0.68239 -0.65106 -0.60480 -0.54905 -0.52776 -0.46768 -0.44567 -0.41245 -0.40062 -0.38266 -0.37358 -0.36410 -0.34245 -0.32189 -0.30553 -0.30422 -0.29306 -0.27143 -0.25757 -0.24006 -0.18684 0.02510 0.07508 0.08829 0.09519 0.10097 0.11721 0.12358 0.13907 0.14462 0.15607 0.16420 0.17164 0.17820 0.18799 0.19784 0.21632 0.21874 0.22548 0.24480 0.24664 0.26894 0.27896 0.29315 0.30317 0.31116 0.31581 0.32732 0.35482 0.36176 0.39090 0.40021 0.40861 0.42368 0.43441 0.44466 0.47205 0.48551 0.49377 0.52829 0.54770 0.60430 0.64867 0.72500 0.79942 0.86477 0.89803 0.91535 0.95171 0.97386 0.99849 1.01402 1.02190 1.04217 1.09251 1.10380 1.11541 1.13157 1.15038 1.16089 1.19479 1.24622 1.35040 1.38433 1.40979 1.77340 22.43751 22.53151 22.58203 22.61206 22.65173 22.67364 22.67546 41.55174 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 O C C C C C C C H H H H H H H H H H H H -0.284689 -0.146103 -0.092373 -0.447019 -0.439107 -0.348042 -0.398194 -0.384581 0.232777 0.230775 0.209206 0.199273 0.217983 0.228538 0.196788 0.216976 0.195377 0.210511 0.194789 0.207117 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O C C C C C C C -0.284689 0.086674 0.138402 -0.038540 0.007414 0.065721 0.007693 0.017325 0.00000 8.15720053e-01 -5.97084239e-01 2.42843481e-01 7.66817290e+01 2.23944110e+00 7.38045558e+01 1.12667723e+00 1.98688716e+00 6.45503431e+01 -27.7658 -12.0249 -0.0007 0.0002 0.0008 13.4264 83.9872 140.7642 279.1130 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 83.4787 140.6805 279.0865 337.3076 376.6672 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