Gaussian 09 GINC-KIMIK2033 CBGUSER 000285895 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 188.1411999999999 0 1 AuxInfo=1/0/N:14,15,6,7,5,12,11,13,10,8,4,9,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:31ONN2C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;;s4;s5;s6;s4s7;s2s4;s8;s9;s10s11;s3s10;s2;s2;s5;s5;s6;s6;s7;s7;s11;s12;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25315.inp" -scrdir="/scratch/" chk=000285895.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 000285895 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 11 12 13 14 14 14 15 15 15 3 31 9 14 15 13 5 8 9 6 16 17 7 18 19 8 20 21 10 11 12 13 12 22 23 24 25 26 27 28 29 30 1.395 1.0126 1.4459 1.4906 1.4942 1.3037 1.5031 1.4101 1.4034 1.5475 1.1069 1.1067 1.5492 1.1017 1.1021 1.5046 1.1047 1.1055 1.3998 1.4139 1.4106 1.4709 1.3911 1.0876 1.0925 1.1027 1.103 1.1 1.1033 1.1053 1.1003 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 3 9 9 14 1 5 5 8 4 4 4 6 6 16 5 5 5 7 7 18 6 6 6 8 8 20 4 4 7 2 2 4 8 8 12 9 9 12 10 10 11 3 3 10 2 2 2 25 25 26 2 2 2 28 28 29 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 31 14 15 15 13 8 9 9 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 7 10 10 4 11 11 12 13 13 12 22 22 11 23 23 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 102.7847 114.7514 112.3032 111.0352 111.5885 111.1062 128.0214 120.8579 105.423 110.454 111.2331 111.8246 111.8822 106.1216 107.0834 110.8865 110.7856 110.7751 110.7411 106.6172 105.3785 111.2573 111.202 111.3593 111.0648 106.6656 110.9983 121.0664 127.9296 118.2066 123.7718 117.9035 117.8613 120.398 121.7403 120.9742 120.1335 118.892 121.3344 119.1024 119.5628 120.162 123.7164 116.1214 108.2932 115.0263 109.2808 108.2664 106.9702 108.7071 109.4857 114.0963 108.8776 108.2077 107.3329 108.6269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 D71 D72 D73 D74 D75 D76 D77 31 14 14 15 15 9 9 9 15 15 15 9 9 9 14 14 14 1 1 8 8 8 9 9 9 5 5 9 9 5 5 8 8 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 20 20 21 21 4 4 7 7 2 2 4 4 8 8 13 13 8 8 12 12 9 9 22 22 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 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 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 3 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 13 13 5 5 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 4 11 4 11 25 26 27 25 26 27 28 29 30 28 29 30 10 24 6 16 17 6 16 17 7 10 7 10 2 11 2 11 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 4 10 4 10 4 10 12 13 12 13 12 22 12 22 11 23 11 23 3 24 3 24 10 23 10 23 -179.3794 159.0386 -16.9206 -72.9131 111.1278 -168.994 69.7633 -52.8057 62.3212 -58.9215 178.5095 54.0937 -67.3282 171.1573 -175.9207 62.6573 -58.8572 -179.7295 0.4275 -1.0247 119.9393 -122.4891 -179.6313 -58.6673 58.9043 0.6627 -178.5335 179.384 0.1878 2.1922 178.3916 -176.2935 -0.0941 0.9798 -119.9806 121.8395 -119.0849 119.9547 1.7748 122.0217 1.0613 -117.1186 -0.6164 -121.4346 119.8164 120.4145 -0.4037 -119.1527 -121.5044 117.6774 -1.0715 -0.0075 179.1196 120.744 -60.1289 -120.5304 58.5967 0.0956 -179.6786 -178.9531 1.2728 175.6841 -4.5243 -0.2864 179.5052 -0.4789 179.7656 179.292 -0.4635 -160.6399 19.2147 19.5948 -160.5506 0.5846 -179.661 -179.2096 0.5448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6923 LenP2D= 23236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.04D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00226 0.00434 0.00724 0.01024 0.01055 0.01304 0.01394 0.01548 0.01716 0.01790 0.01994 0.02041 0.02089 0.02182 0.02371 0.02427 0.03269 0.03473 0.04331 0.04983 0.05324 0.05939 0.06030 0.06838 0.06885 0.06945 0.07128 0.07290 0.07377 0.08092 0.08282 0.09284 0.11063 0.15169 0.15748 0.15949 0.15991 0.16014 0.16041 0.16082 0.16172 0.16357 0.17139 0.21371 0.21733 0.22213 0.22435 0.23039 0.24075 0.24409 0.24891 0.25227 0.26648 0.27395 0.27875 0.30363 0.31672 0.32444 0.32911 0.32976 0.33112 0.33146 0.33192 0.33299 0.33347 0.33402 0.33445 0.33482 0.33531 0.33627 0.33796 0.34536 0.34670 0.35207 0.35777 0.37090 0.39293 0.40786 0.43308 0.44219 0.45260 0.46414 0.46795 0.49990 0.53738 0.70071 RFO step: Lambda=-1.14256018D-07. 1 2 3 0.00113826 0.00000133 0.00000000 0.00000118 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 D70 D71 D72 D73 D74 D75 D76 D77 2.78425 1.87329 2.67887 2.77835 2.78656 2.49540 2.88590 2.67422 2.69895 2.94308 2.08952 2.09949 2.94240 2.08653 2.08988 2.88479 2.09722 2.08771 2.68755 2.71060 2.69405 2.76703 2.64855 2.06733 2.06939 2.08163 2.08801 2.10627 2.08386 2.07373 2.10490 2.09034 1.78562 2.07569 2.10654 1.97503 1.90259 1.92065 2.25290 2.10792 1.80215 1.96587 1.94460 1.96919 1.91427 1.86871 1.82815 1.96754 1.90811 1.97022 1.90569 1.88296 1.79778 1.93496 1.95829 1.92869 1.97731 1.86796 1.92391 2.12863 2.23014 2.13523 2.10464 2.04194 2.04369 2.10646 2.13301 2.12503 2.08731 2.07043 2.11850 2.07037 2.09424 2.12142 2.09083 2.07092 1.89685 1.97911 1.92653 1.87940 1.88556 1.89373 1.93954 1.94547 1.92188 1.87928 1.88978 1.88592 -3.13836 2.83941 -0.24421 -0.85565 2.34392 -2.85344 1.34041 -0.78852 0.80209 -1.28725 2.86700 0.54030 -1.55608 2.63420 -3.12533 1.06148 -1.03143 -3.13324 0.00127 0.29677 2.42623 -1.75658 -2.78111 -0.65165 1.44873 0.01923 -3.09072 3.10326 -0.00669 -0.03695 3.04864 -3.10887 -0.02328 -0.48626 -2.63495 1.55406 -2.61349 1.52100 -0.57317 1.58824 -0.56045 -2.65462 0.49595 -1.56729 2.62840 2.64292 0.57967 -1.50783 -1.54603 2.67391 0.58642 -0.32666 2.78097 1.74097 -1.43458 -2.44625 0.66138 0.02979 -3.11860 -3.07424 0.06056 3.11691 -0.05628 0.03029 3.14028 -0.02284 3.13251 3.12566 -0.00217 -3.10975 0.03885 0.02469 -3.10990 -0.00723 3.12042 -3.11752 0.01013 -0.00007 -0.00002 -0.00002 -0.00002 0.00001 0.00012 0.00002 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 -0.00005 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00006 -0.00004 -0.00001 0.00005 0.00009 0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00005 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00010 0.00014 0.00013 0.00013 -0.00004 0.00012 0.00004 -0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00004 0.00007 0.00004 0.00000 0.00002 0.00002 0.00004 0.00006 0.00006 0.00002 0.00000 0.00001 -0.00003 0.00005 0.00001 0.00001 0.00005 0.00000 0.00012 -0.00019 -0.00026 0.00001 0.00006 -0.00001 0.00004 -0.00001 -0.00003 0.00009 -0.00009 -0.00019 0.00016 0.00006 0.00005 0.00004 -0.00012 0.00003 -0.00011 0.00010 -0.00007 0.00002 0.00001 -0.00014 0.00017 -0.00001 0.00000 -0.00003 0.00004 -0.00006 0.00001 0.00005 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0.00009 0.00004 -0.00043 0.00102 0.00036 -0.00022 -0.00088 -0.00035 -0.00029 -0.00022 0.00089 0.00094 0.00101 0.00308 0.00293 0.00298 0.00182 0.00167 0.00173 0.00033 -0.00009 -0.00017 -0.00041 -0.00036 -0.00052 -0.00077 -0.00072 0.00012 -0.00005 0.00044 0.00027 -0.00026 0.00036 -0.00066 -0.00003 0.00012 0.00006 0.00000 0.00037 0.00032 0.00025 0.00010 0.00004 -0.00002 -0.00005 0.00032 0.00022 0.00000 0.00037 0.00027 0.00009 0.00046 0.00036 -0.00003 0.00015 -0.00020 -0.00002 -0.00018 0.00000 -0.00029 -0.00036 -0.00049 -0.00056 0.00043 0.00068 -0.00019 0.00006 0.00007 0.00008 0.00014 0.00015 -0.00157 -0.00115 -0.00165 -0.00123 0.00017 0.00016 -0.00007 -0.00009 2.78396 1.87321 2.67900 2.77837 2.78664 2.49552 2.88602 2.67416 2.69896 2.94312 2.08950 2.09950 2.94236 2.08652 2.08989 2.88488 2.09723 2.08770 2.68760 2.71050 2.69407 2.76698 2.64861 2.06734 2.06938 2.08162 2.08797 2.10638 2.08383 2.07370 2.10499 2.09029 1.78588 2.07539 2.10623 1.97503 1.90280 1.92068 2.25287 2.10793 1.80208 1.96574 1.94452 1.96908 1.91450 1.86886 1.82826 1.96752 1.90798 1.97022 1.90559 1.88309 1.79772 1.93495 1.95834 1.92840 1.97755 1.86802 1.92394 2.12858 2.23017 2.13530 2.10453 2.04201 2.04373 2.10650 2.13294 2.12498 2.08738 2.07041 2.11848 2.07027 2.09436 2.12137 2.09060 2.07119 1.89678 1.97911 1.92643 1.87939 1.88574 1.89374 1.93948 1.94557 1.92163 1.87938 1.88987 1.88596 -3.13879 2.84043 -0.24385 -0.85587 2.34304 -2.85379 1.34012 -0.78875 0.80298 -1.28630 2.86801 0.54338 -1.55315 2.63718 -3.12351 1.06315 -1.02970 -3.13291 0.00118 0.29661 2.42582 -1.75694 -2.78163 -0.65242 1.44801 0.01935 -3.09077 3.10371 -0.00642 -0.03721 3.04900 -3.10952 -0.02331 -0.48614 -2.63489 1.55406 -2.61311 1.52132 -0.57292 1.58834 -0.56041 -2.65465 0.49591 -1.56697 2.62862 2.64291 0.58004 -1.50756 -1.54594 2.67437 0.58677 -0.32669 2.78112 1.74077 -1.43461 -2.44642 0.66139 0.02951 -3.11896 -3.07472 0.05999 3.11734 -0.05560 0.03009 3.14033 -0.02278 3.13259 3.12580 -0.00202 -3.11132 0.03770 0.02304 -3.11113 -0.00706 3.12057 -3.11759 0.01004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000019 0.006157 0.001138 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.896053e-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 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 11 12 13 14 14 14 15 15 15 3 31 9 14 15 13 5 8 9 6 16 17 7 18 19 8 20 21 10 11 12 13 12 22 23 24 25 26 27 28 29 30 1.4734 0.9913 1.4176 1.4702 1.4746 1.3205 1.5272 1.4151 1.4282 1.5574 1.1057 1.111 1.5571 1.1041 1.1059 1.5266 1.1098 1.1048 1.4222 1.4344 1.4256 1.4642 1.4016 1.094 1.0951 1.1016 1.1049 1.1146 1.1027 1.0974 1.1139 1.1062 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 3 9 9 14 1 5 5 8 4 4 4 6 6 16 5 5 5 7 7 18 6 6 6 8 8 20 4 4 7 2 2 4 8 8 12 9 9 12 10 10 11 3 3 10 2 2 2 25 25 26 2 2 2 28 28 29 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 31 14 15 15 13 8 9 9 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 7 10 10 4 11 11 12 13 13 12 22 22 11 23 23 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 102.3086 118.9284 120.696 113.1607 109.0103 110.045 129.0814 120.7748 103.2556 112.636 111.4171 112.826 109.6795 107.0692 104.7452 112.7317 109.3265 112.8855 109.1879 107.8858 103.005 110.8648 112.2018 110.5056 113.2917 107.0263 110.2318 121.9617 127.7776 122.3397 120.587 116.9947 117.0951 120.6914 122.2123 121.7552 119.594 118.6267 121.3809 118.6233 119.9911 121.5483 119.7956 118.6548 108.6813 113.3944 110.3818 107.6814 108.0344 108.503 111.1277 111.4671 110.1159 107.675 108.2762 108.0553 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D69 D70 D71 D72 D73 D74 D75 D76 31 14 14 15 15 9 9 9 15 15 15 9 9 9 14 14 14 1 1 8 8 8 9 9 9 5 5 9 9 5 5 8 8 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 20 20 21 21 4 4 7 7 2 2 4 4 8 8 13 13 8 8 12 12 9 9 22 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 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 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 3 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 13 13 5 5 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 13 4 11 4 11 25 26 27 25 26 27 28 29 30 28 29 30 10 24 6 16 17 6 16 17 7 10 7 10 2 11 2 11 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 4 10 4 10 4 10 12 13 12 13 12 22 12 22 11 23 11 23 3 24 3 24 10 23 10 -179.8147 162.6861 -13.9924 -49.0249 134.2966 -163.4901 76.7998 -45.1791 45.9563 -73.7538 164.2673 30.957 -89.1569 150.9286 -179.068 60.8181 -59.0963 -179.5215 0.0729 17.0038 139.0126 -100.6443 -159.3456 -37.3368 83.0063 1.1018 -177.0854 177.804 -0.3832 -2.1171 174.6741 -178.125 -1.3338 -27.8605 -150.9718 89.041 -149.7417 87.1471 -32.8401 90.9996 -32.1116 -152.0988 28.416 -89.7991 150.596 151.4279 33.2128 -86.3921 -88.5808 153.204 33.5992 -18.7163 159.3378 99.7503 -82.1956 -140.1597 37.8945 1.7071 -178.6826 -176.1408 3.4696 178.5859 -3.2248 1.7352 179.9245 -1.3089 179.4794 179.0872 -0.1245 -178.1753 2.2258 1.4147 -178.1842 -0.4144 178.7866 -178.6206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:14,15,6,7,5,12,11,13,10,8,4,9,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:31ONN2C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;;s4;s5;s6;s4s7;s2s4;s8;s9;s10s11;s3s10;s2;s2;s5;s5;s6;s6;s7;s7;s11;s12;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.863948 0.000000 1.394959 6.533619 0.000000 6.008399 2.445088 4.836435 0.000000 7.080750 3.014396 6.043173 1.503113 0.000000 6.592308 4.493851 5.801036 2.427209 1.547508 0.000000 5.052897 4.835030 4.333081 2.402678 2.490611 1.549150 0.000000 4.707150 3.750204 3.651019 1.410131 2.402984 2.428981 1.504602 0.000000 6.428258 1.445899 5.111310 1.403426 2.612982 3.803910 3.732721 2.447078 0.000000 3.623886 4.295526 2.406335 2.446488 3.730269 3.801843 2.610125 1.399849 2.852337 0.000000 5.656459 2.522419 4.279005 2.413702 3.855809 4.786842 4.280994 2.788652 1.413899 2.442489 0.000000 4.271065 3.785761 2.896140 2.787014 4.277396 4.782474 3.850590 2.407273 2.441045 1.410596 1.391080 0.000000 2.232475 5.765999 1.303736 3.792205 4.884164 4.550302 3.070228 2.491389 4.323203 1.470930 3.795325 2.517238 0.000000 8.478286 1.490590 7.093698 3.736270 4.453429 5.905863 6.116316 4.888031 2.473299 5.121105 2.885482 4.257509 6.557261 0.000000 8.667784 1.494233 7.394620 3.098165 3.283833 4.747812 5.302624 4.408187 2.441970 5.085694 3.506839 4.691015 6.515218 2.460390 0.000000 7.723622 2.997927 6.651310 2.155766 1.106872 2.212135 3.248958 3.149119 2.948206 4.395393 4.244223 4.812162 5.576508 4.293969 3.473588 0.000000 7.831139 3.039947 6.790690 2.165405 1.106679 2.212710 3.269943 3.173143 2.961791 4.431274 4.272414 4.851107 5.612701 4.520770 2.779939 1.769233 0.000000 7.137642 5.104593 6.445727 3.182045 2.196413 1.101717 2.196452 3.185811 4.504341 4.505981 5.508488 5.506568 5.151296 6.575205 5.052091 2.949994 2.352827 0.000000 7.060593 5.087087 6.339454 3.194428 2.195425 1.102103 2.196310 3.193437 4.513321 4.506628 5.512522 5.505355 5.151273 6.431016 5.465005 2.350330 2.934024 1.767167 0.000000 4.887542 5.562382 4.371390 3.161569 3.258408 2.204825 1.104731 2.166804 4.420884 2.967293 4.846185 4.269648 3.087142 6.866074 5.833796 4.158317 3.787147 2.340470 2.929780 0.000000 4.772773 5.527794 4.205698 3.157844 3.247083 2.204692 1.105480 2.163696 4.411343 2.954197 4.831505 4.250881 3.080525 6.707804 6.179296 3.744512 4.164532 2.938030 2.339338 1.772849 0.000000 6.308458 2.777231 4.927205 3.406312 4.770462 5.818811 5.368160 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13247 0.85927 0.96142 0.93425 0.92725 1.15956 1.31006 0.21842 0.38845 0.51339 1.15940 0.83081 0.82808 0.80400 0.92372 1.05016 1.03243 0.09367 0.20531 0.24870 1.16009 0.82992 0.92186 0.78759 0.77064 1.11766 0.91539 -0.02053 0.28255 0.28876 1.17434 0.81371 0.75454 0.39274 0.91303 0.90976 0.78643 -0.02635 -0.04526 0.21374 1.17424 0.81416 0.72334 0.63855 0.90498 0.85405 0.92699 0.15178 0.09737 0.24018 1.17428 0.81422 0.72284 0.62563 0.83725 0.89699 0.92870 0.05704 0.15564 0.24638 1.17423 0.81417 0.72282 0.64416 0.89905 0.86370 0.92536 0.16456 0.11025 0.24084 1.17437 0.81366 0.75514 0.41997 0.92293 0.90906 0.76729 -0.02817 -0.05538 0.21659 1.17437 0.81386 0.76107 0.36604 0.83239 0.94683 0.80110 -0.12928 -0.03999 0.19957 1.17428 0.81387 0.75115 0.43264 0.89683 0.93149 0.81028 -0.10016 -0.21097 0.20774 1.17430 0.81401 0.74731 0.53474 0.92684 0.93091 0.78971 0.00416 0.15750 0.27540 1.17435 0.81396 0.75015 0.56551 0.93382 0.93611 0.75725 0.13530 0.12149 0.23347 1.17435 0.81400 0.76509 0.51746 0.91483 0.89876 0.79460 0.08464 0.16243 0.21792 1.17428 0.81431 0.73397 0.70060 0.93286 0.82631 0.92317 0.23742 0.12306 0.19765 1.17428 0.81427 0.73287 0.70489 0.90476 0.94223 0.83161 0.19306 0.20422 0.13635 0.51064 0.24384 0.51699 0.27239 0.51758 0.25941 0.51732 0.25495 0.51402 0.25823 0.51304 0.25029 0.52039 0.24088 0.51502 0.22898 0.51021 0.26041 0.51321 0.25661 0.51600 0.28269 0.51197 0.24257 0.51452 0.25445 0.51476 0.26756 0.51479 0.26266 0.47472 0.15261 -1.7857 -0.1310 0.5090 1.8614 -79.6455 -80.5599 -91.2962 -0.5898 -3.1860 1.6879 4.1884 3.2739 -7.4623 -0.5898 -3.1860 1.6879 42.0588 -19.0200 9.1507 17.0990 -52.7937 -3.3198 7.6995 0.0497 0.7582 0.3421 -3009.1820 -1387.9177 -210.9733 -233.2198 -105.4685 -27.9689 -39.4789 -4.3824 -39.7428 -706.0562 -614.9195 -263.8145 25.0673 0.3749 0.4943 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:14,15,6,7,5,12,11,13,10,8,4,9,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:31ONN2C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;;s4;s5;s6;s4s7;s2s4;s8;s9;s10s11;s3s10;s2;s2;s5;s5;s6;s6;s7;s7;s11;s12;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.953807 0.000000 1.473362 6.574538 0.000000 6.092731 2.493096 4.910910 0.000000 7.144709 3.149638 6.127182 1.527154 0.000000 6.588784 4.556378 5.828134 2.418356 1.557412 0.000000 5.102174 4.899745 4.425393 2.413949 2.466650 1.557052 0.000000 4.771873 3.780944 3.716687 1.415134 2.411699 2.413423 1.526565 0.000000 6.547083 1.417596 5.187343 1.428224 2.668723 3.798241 3.770890 2.471985 0.000000 3.682542 4.315935 2.431276 2.481124 3.770329 3.782742 2.648210 1.422192 2.898832 0.000000 5.767188 2.477176 4.317065 2.440710 3.912823 4.758606 4.316806 2.804219 1.434387 2.465295 0.000000 4.371692 3.766802 2.916366 2.821699 4.330350 4.754176 3.893921 2.429400 2.477478 1.425628 1.401554 0.000000 2.276409 5.780104 1.320508 3.816833 4.906278 4.529139 3.106077 2.508479 4.362832 1.464248 3.814555 2.530203 0.000000 8.625375 1.470242 7.178616 3.800656 4.580459 5.926186 6.194759 4.940822 2.487473 5.169880 2.875574 4.268941 6.600353 0.000000 8.891558 1.474583 7.576541 3.109294 3.212213 4.766383 5.320756 4.473973 2.513595 5.247309 3.705496 4.898626 6.675055 2.457926 0.000000 8.004661 2.983438 6.934074 2.203324 1.105724 2.232545 3.410880 3.286310 2.934568 4.555570 4.280753 4.920660 5.760846 4.304667 2.998421 0.000000 7.650107 3.471290 6.668869 2.192174 1.111004 2.196643 2.972470 3.031705 3.169673 4.353773 4.437097 4.898755 5.446318 4.937780 3.079480 1.782731 0.000000 7.277961 5.376870 6.654323 3.367878 2.230164 1.104143 2.231751 3.366523 4.741545 4.727178 5.767903 5.763002 5.336404 6.793783 5.336954 2.791966 2.426498 0.000000 6.782360 4.830536 6.040730 2.901025 2.188293 1.105918 2.186178 2.890045 4.128681 4.106630 5.020700 5.014354 4.805202 6.074665 5.227914 2.423667 3.064610 1.786682 0.000000 5.199908 5.432179 4.668313 3.015584 2.974785 2.210653 1.109800 2.179219 4.331945 3.129165 4.859527 4.390763 3.386574 6.775438 5.644466 4.027666 3.085103 2.453081 3.076194 0.000000 4.627573 5.752203 4.183621 3.298195 3.408818 2.223722 1.104770 2.210124 4.565428 2.920300 4.914294 4.267745 2.934412 6.958589 6.310414 4.218519 4.019028 2.780072 2.413223 1.780502 0.000000 6.432068 2.710063 4.959218 3.438814 4.837382 5.793830 5.410280 3.897943 2.191839 3.443633 1.093982 2.151822 4.680427 2.523897 3.962852 5.069896 5.307467 6.797527 6.014227 5.934818 5.993386 0.000000 4.053496 4.643269 2.597747 3.916762 5.423621 5.779968 4.804941 3.422064 3.465687 2.174247 2.167471 1.095074 2.744827 4.895394 5.815800 6.001698 5.977203 6.782522 5.995903 5.246454 5.037176 2.473119 0.000000 2.388145 6.376220 2.098277 4.142974 4.940305 4.251128 2.736216 2.730770 4.976712 2.214577 4.678121 3.506541 1.101551 7.346846 7.134534 5.855230 5.429945 4.894752 4.552636 2.868443 2.324052 5.625613 3.835635 0.000000 9.676700 2.103128 8.240312 4.546144 5.041945 6.445247 6.928649 5.796856 3.380041 6.167851 3.954336 5.341521 7.612568 1.104926 2.596220 4.554603 5.339981 7.230817 6.539163 7.519957 7.713968 3.617298 5.988084 8.307551 0.000000 8.714537 2.169159 7.252366 4.347264 5.266455 6.627725 6.718541 5.375609 2.959467 5.420486 3.010022 4.364639 6.801033 1.114589 2.884854 5.149255 5.483943 7.482133 6.894215 7.179794 7.513214 2.383871 4.834561 7.620837 1.792001 0.000000 8.281344 2.122953 6.834698 3.984751 4.903561 6.067627 6.251039 4.945823 2.692855 4.998944 2.731459 4.008691 6.361975 1.102732 3.395590 4.618965 5.463516 7.028704 6.053097 6.957498 6.870472 2.283735 4.519768 7.165762 1.786423 1.799567 0.000000 8.623840 2.131936 7.408432 2.723839 2.445924 3.979017 4.625373 4.036621 2.668589 5.027559 4.002122 4.979815 6.379603 3.411241 1.097373 2.390797 2.070142 4.412910 4.577928 4.846390 5.665421 4.508711 5.984278 6.683379 3.625358 3.865629 4.228566 0.000000 9.158291 2.148785 7.832557 3.779266 4.051180 5.578972 5.947284 5.021618 3.051859 5.633388 3.974534 5.161244 7.024409 2.754870 1.113864 4.014804 3.734298 6.110749 6.153584 6.122175 6.972750 4.064653 5.973913 7.539560 2.932564 2.737686 3.806949 1.785261 0.000000 9.859647 2.126016 8.539074 3.944967 3.792611 5.321327 6.098050 5.353153 3.380466 6.185703 4.573853 5.822901 7.624555 2.717482 1.106163 3.269547 3.696875 5.818873 5.649782 6.487138 7.052562 4.731629 6.729962 8.062635 2.384725 3.285465 3.636686 1.785822 1.796675 0.000000 0.991302 8.505980 1.943240 6.825488 7.969499 7.496584 6.028449 5.567740 7.126464 4.357355 6.193123 4.795951 3.063914 9.045232 9.506440 8.799654 8.484753 8.224487 7.663759 6.144590 5.578580 6.723254 4.260983 3.347794 10.117139 9.059078 8.644967 9.322153 9.719486 10.478722 0.000000 0.9937131 0.3566093 0.2702629 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= 177 177 177 177 178 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6906 LenP2D= 23095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.30D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -650.423454728518 -650.488972382250 -0.065517653732 -650.615554657330 -0.126582275080 -650.264027596006 0.351527061325 -650.625625791754 -0.361598195748 -650.667078815668 -0.041453023914 -650.667711612576 -0.000632796908 -650.667887598603 -0.000175986027 -650.667897691688 -0.000010093085 -650.668012419690 -0.000114728002 -650.668011659975 0.000000759715 -650.668012808539 -0.000001148564 -650.668012817822 -0.000000009283 -650.668012849607 -0.000000031785 -650.668012851164 -0.000000001558 -650.668012851249 -0.000000000085 -650.668012851279 -0.000000000030 -650.668012851264 0.000000000015 -650.668012851 18 6.478863423412e+02 -3.454266672853e+03 1.186323023081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.02550391e-01 -5.15230918e-02 2.00257799e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046226587 -0.009665155 -0.001472693 0.001859477 -0.016793841 0.012328145 -0.026225028 -0.015155146 -0.005899996 0.009189771 0.005835568 0.003962410 -0.009601274 0.001856966 -0.003082038 -0.000761873 0.008163810 0.000108616 0.008555174 0.005058387 -0.001033272 -0.011178562 0.004657390 0.003327578 -0.012611528 0.001770922 -0.007835228 0.015604900 -0.005047806 0.001382871 -0.006273409 -0.005832714 -0.002549840 0.006458055 -0.009314472 -0.000870408 -0.017836029 0.010778391 0.002072501 -0.001191500 0.011992819 -0.009270850 -0.003771427 0.012294738 -0.010068439 -0.001927131 -0.000694405 0.000732478 0.000743983 0.003411177 -0.001185961 -0.000215580 0.001082855 0.001119130 -0.000036002 0.000972033 -0.000720399 0.001998524 0.000779038 0.001127829 0.001810190 0.000500561 0.000075214 -0.002125042 -0.004180767 -0.000533022 0.002069978 -0.000586050 0.000785578 0.005822818 -0.001477217 -0.002031228 -0.001706172 0.000187781 0.001201190 0.000954812 -0.005391886 0.006698782 0.001109897 -0.000276983 0.000680424 -0.001802214 -0.003961752 0.000725159 0.002737676 -0.006778323 0.004159084 -0.002503536 -0.000372099 -0.000066773 -0.005375531 0.016186180 0.006133161 0.046226587 0.008316343 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -650.681164360863 -650.681233679860 -0.000069318998 -650.681233569616 0.000000110244 -650.681368439788 -0.000134870172 -650.681366748725 0.000001691063 -650.681368906882 -0.000002158156 -650.681368874278 0.000000032604 -650.681368915961 -0.000000041684 -650.681368916868 -0.000000000906 -650.681368917191 -0.000000000323 -650.681368917194 -0.000000000003 -650.681368917214 -0.000000000020 -650.681368917 12 6.474215699536e+02 -3.437188553445e+03 1.178013680650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785472 -14.033628 -14.017930 -9.940382 -9.925192 -9.925104 -9.922521 -9.904125 -9.902987 -9.899845 -9.898762 -9.896617 -9.895153 -9.894199 -9.893501 -0.962169 -0.861461 -0.792712 -0.772534 -0.727789 -0.684438 -0.658361 -0.641745 -0.626159 -0.601071 -0.544963 -0.530415 -0.512967 -0.488108 -0.467135 -0.452592 -0.426330 -0.421828 -0.412388 -0.403388 -0.392483 -0.378467 -0.367887 -0.360255 -0.356324 -0.353697 -0.343167 -0.342287 -0.337054 -0.319117 -0.309568 -0.300403 -0.298715 -0.291918 -0.285513 -0.254067 -0.218511 -0.207435 -0.201589 -0.158214 -0.062007 -0.023491 0.018792 0.030003 0.075060 0.079779 0.082985 0.088957 0.095403 0.101001 0.109459 0.118341 0.128109 0.130890 0.141044 0.152812 0.157218 0.166043 0.166902 0.173509 0.177650 0.183533 0.194003 0.202435 0.208859 0.213283 0.217724 0.223612 0.234078 0.242231 0.258927 0.271155 0.284423 0.289842 0.294085 0.299276 0.310767 0.314184 0.318662 0.326074 0.333121 0.342766 0.351865 0.358821 0.360755 0.376962 0.381228 0.392020 0.393638 0.404815 0.409601 0.422506 0.432685 0.436760 0.449513 0.452462 0.460881 0.485131 0.493045 0.504540 0.518859 0.534889 0.547106 0.554551 0.563504 0.579270 0.597554 0.607497 0.614719 0.620734 0.637191 0.662941 0.679328 0.706435 0.720349 0.749842 0.779178 0.792086 0.843287 0.848138 0.864482 0.887593 0.910714 0.925051 0.947017 0.953082 0.977766 0.991497 1.000540 1.011740 1.024380 1.053188 1.062075 1.080637 1.098147 1.108272 1.131221 1.153881 1.160231 1.178781 1.202111 1.210372 1.247103 1.250817 1.281066 1.336624 1.352953 1.419653 1.451598 1.479645 1.541066 1.619967 22.315467 22.542221 22.562823 22.576941 22.581972 22.607950 22.643176 22.650223 22.684531 22.736399 22.758425 22.843385 31.493481 31.557656 41.453427 29.118593 22.048403 22.048084 15.956137 15.957385 15.957526 15.952603 15.953382 15.953551 15.953371 15.957109 15.957036 15.958043 15.954169 15.954195 2.493818 1.802691 1.769804 1.806151 1.492029 1.665492 1.426701 1.572412 1.501419 1.614412 1.601884 1.341182 1.489580 1.581436 1.301140 1.378104 1.385931 0.991914 1.173470 1.439348 1.306695 1.311622 1.600772 1.123507 1.292935 1.190947 1.377780 1.314037 1.244688 1.288496 1.512584 1.348902 1.449006 1.407004 1.176709 1.473420 2.051450 1.466175 1.545331 1.720215 1.726706 1.438566 1.678989 2.575837 1.294183 1.633909 1.219286 1.248162 1.160237 1.302409 1.363410 1.346888 1.349861 1.144690 1.176071 1.067255 1.121379 1.199877 1.203968 1.285176 1.434362 1.366534 1.197299 1.042319 1.330449 1.584001 1.198599 1.262342 1.434964 1.473824 1.526722 1.582565 1.625797 1.507072 1.665786 1.582929 1.244900 1.585204 1.544567 1.550468 1.948859 1.556388 1.580954 2.346352 1.992229 2.323892 1.716954 1.585361 1.867719 1.442326 1.849921 1.926078 1.854120 1.965133 1.953168 2.330138 1.831205 2.753490 2.198057 2.278301 1.762088 2.070863 2.271112 1.829672 2.030261 2.017847 2.200092 2.242204 2.523007 2.116472 2.958147 2.915510 2.451979 2.281545 2.243771 2.502641 2.146073 2.393395 2.696932 2.775190 2.694617 2.837020 3.026433 2.774484 2.863176 2.870300 2.943106 2.916073 2.829527 2.753743 2.635332 2.750237 2.636640 2.580605 2.698810 2.619472 2.670053 2.649079 2.866554 2.879879 2.939254 2.724032 3.102894 2.749608 2.729372 2.897184 2.784241 3.118897 3.336309 3.388625 4.185393 4.484446 57.413914 57.390112 57.414327 57.400880 57.407562 57.406199 57.405330 57.402678 57.374580 57.397680 57.398201 57.389709 80.063880 80.070078 105.852670 6.474215699536D+02 PT3376S 2018-03-28T11:47:04.000+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 21 22 23 24 25 26 27 28 29 30 31 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.404547 -0.176292 -0.053932 0.113320 -0.525639 -0.458977 -0.559134 0.104543 0.274048 0.292850 -0.354884 -0.421413 -0.344085 -0.663617 -0.638547 0.245525 0.210625 0.223019 0.227724 0.227753 0.236678 0.238724 0.255999 0.229381 0.230183 0.201310 0.245456 0.231029 0.217678 0.222552 0.372669 0.00000 -9.92510 -9.92252 -9.90412 -9.90299 -9.89984 -9.89876 -9.89662 -9.89515 -9.89420 -9.89350 -0.96217 -0.86146 -0.79271 -0.77253 -0.72779 -0.68444 -0.65836 -0.64175 -0.62616 -0.60107 -0.54496 -0.53042 -0.51297 -0.48811 -0.46714 -0.45259 -0.42633 -0.42183 -0.41239 -0.40339 -0.39248 -0.37847 -0.36789 -0.36026 -0.35632 -0.35370 -0.34317 -0.34229 -0.33705 -0.31912 -0.30957 -0.30040 -0.29871 -0.29192 -0.28551 -0.25407 -0.21851 -0.20744 -0.20159 -0.15821 -0.06201 -0.02349 0.01879 0.03000 0.07506 0.07978 0.08299 0.08896 0.09540 0.10100 0.10946 0.11834 0.12811 0.13089 0.14104 0.15281 0.15722 0.16604 0.16690 0.17351 0.17765 0.18353 0.19400 0.20244 0.20886 0.21328 0.21772 0.22361 0.23408 0.24223 0.25893 0.27115 0.28442 0.28984 0.29409 0.29928 0.31077 0.31418 0.31866 0.32607 0.33312 0.34277 0.35187 0.35882 0.36075 0.37696 0.38123 0.39202 0.39364 0.40481 0.40960 0.42251 0.43268 0.43676 0.44951 0.45246 0.46088 0.48513 0.49304 0.50454 0.51886 0.53489 0.54711 0.55455 0.56350 0.57927 0.59755 0.60750 0.61472 0.62073 0.63719 0.66294 0.67933 0.70643 0.72035 0.74984 0.77918 0.79209 0.84329 0.84814 0.86448 0.88759 0.91071 0.92505 0.94702 0.95308 0.97777 0.99150 1.00054 1.01174 1.02438 1.05319 1.06208 1.08064 1.09815 1.10827 1.13122 1.15388 1.16023 1.17878 1.20211 1.21037 1.24710 1.25082 1.28107 1.33662 1.35295 1.41965 1.45160 1.47965 1.54107 1.61997 22.31547 22.54222 22.56282 22.57694 22.58197 22.60795 22.64318 22.65022 22.68453 22.73640 22.75843 22.84339 31.49348 31.55766 41.45343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 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28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13253 0.85925 0.96488 0.93500 0.90714 1.13021 1.33639 0.23835 0.37499 0.54967 1.15916 0.83113 0.81179 0.73521 0.93937 1.03583 1.09530 0.08757 0.18379 0.29448 1.16024 0.82979 0.92733 0.82895 0.74412 1.10792 0.89397 0.01612 0.27942 0.29788 1.17434 0.81382 0.74755 0.42044 0.90656 0.88885 0.80474 -0.03481 -0.08289 0.22514 1.17428 0.81419 0.72160 0.66168 0.90520 0.84933 0.91495 0.17393 0.10119 0.21082 1.17432 0.81421 0.72338 0.64355 0.83087 0.89726 0.91913 0.05958 0.17637 0.23322 1.17426 0.81419 0.72142 0.66019 0.89810 0.85609 0.91940 0.16952 0.11385 0.22162 1.17440 0.81372 0.75204 0.46023 0.91813 0.89937 0.76031 -0.07835 -0.06572 0.21741 1.17440 0.81392 0.76058 0.37648 0.82613 0.93925 0.80110 -0.10138 -0.06773 0.20369 1.17428 0.81391 0.74749 0.45360 0.89049 0.92080 0.81829 -0.10173 -0.21596 0.21723 1.17432 0.81405 0.74589 0.54614 0.91954 0.91339 0.80053 0.01694 0.14609 0.28561 1.17437 0.81397 0.74992 0.58064 0.93054 0.92928 0.75195 0.14032 0.12624 0.23086 1.17439 0.81397 0.76828 0.52229 0.91457 0.91072 0.77051 0.06955 0.16358 0.22793 1.17426 0.81435 0.73313 0.70493 0.93026 0.83072 0.92329 0.21991 0.11991 0.20271 1.17426 0.81433 0.73205 0.71607 0.88756 0.93065 0.86573 0.17498 0.18946 0.16170 0.51266 0.24855 0.51299 0.27805 0.51527 0.26617 0.51436 0.26116 0.51056 0.26182 0.51366 0.26197 0.51810 0.24474 0.51351 0.22883 0.51044 0.25093 0.51250 0.26289 0.50970 0.27927 0.51194 0.24054 0.51647 0.22164 0.51014 0.27389 0.51288 0.26477 0.48684 0.15050 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.428409 -0.173624 -0.085725 0.136253 -0.527149 -0.471904 -0.548638 0.148453 0.273546 0.281585 -0.362503 -0.428087 -0.335789 -0.653469 -0.646791 0.238793 0.208958 0.218558 0.224475 0.227620 0.224370 0.237166 0.257663 0.238631 0.224612 0.211028 0.247514 0.261888 0.215962 0.222348 0.362663 0.00000 -1.39646203e+00 6.31403441e-02 1.56578270e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5495 0.1605 0.3980 3.5753 -79.7714 -81.1156 -91.9173 0.2236 -1.6984 2.2703 4.4967 3.1525 -7.6492 0.2236 -1.6984 2.2703 10.6294 -15.7260 10.1326 11.5879 -47.8944 0.4682 4.0056 0.0013 0.2485 -2.1820 -3100.9351 -1395.7935 -199.4884 -238.0256 -25.9867 -21.8482 -48.1316 13.9791 -61.5646 -736.4301 -640.8481 -267.7698 -0.0617 8.4297 -2.1438 0 -650.6813689 4.087E-9 3.844E-5 3.3431856,2.3438149,-5.6870005,0.1662654,-1.2626884,1.6878818 C01 [X(C12H16N2O1)] -1.396462 0.0631403 0.1565783 @ -0.000061073 -0.000098313 -0.000014554 -0.000031235 -0.000024868 -0.000004943 0.000161773 0.000009945 0.000006390 0.000069390 -0.000011892 -0.000008991 -0.000054054 0.000047923 0.000019884 0.000017448 0.000003773 -0.000003698 0.000030505 0.000045410 -0.000027979 -0.000067037 -0.000004859 0.000033225 0.000038984 -0.000007346 -0.000039368 0.000046917 -0.000025046 0.000019115 -0.000074919 0.000026035 0.000016941 0.000005297 -0.000021827 -0.000011274 -0.000186863 0.000097994 -0.000031742 0.000022426 0.000028780 -0.000044257 -0.000014179 0.000059642 0.000004932 0.000010084 -0.000012886 -0.000007970 -0.000004613 -0.000018164 0.000008138 -0.000000729 -0.000005450 0.000009050 -0.000000642 -0.000013559 0.000002664 -0.000009449 -0.000017830 0.000008261 -0.000003772 0.000007536 0.000006366 -0.000006081 -0.000007508 -0.000010681 0.000012946 0.000011757 0.000003922 0.000040695 -0.000024412 -0.000006821 0.000005475 0.000002310 0.000014169 -0.000006046 -0.000027325 0.000021264 0.000015240 0.000002184 0.000016728 0.000018225 -0.000014361 -0.000006186 -0.000002982 -0.000017292 0.000020160 0.000011271 -0.000018761 -0.000000921 0.000016998 0.000028410 0.000008175 188.1411999999999 AuxInfo=1/0/N:14,15,6,7,5,12,11,13,10,8,4,9,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:31ONN2C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;;s4;s5;s6;s4s7;s2s4;s8;s9;s10s11;s3s10;s2;s2;s5;s5;s6;s6;s7;s7;s11;s12;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000285895 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:14,15,6,7,5,12,11,13,10,8,4,9,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:31ONN2C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;;s4;s5;s6;s4s7;s2s4;s8;s9;s10s11;s3s10;s2;s2;s5;s5;s6;s6;s7;s7;s11;s12;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26188.inp" -scrdir="/scratch/" chk=000285895-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000285895 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000171 0.000051 0.085992 0.017039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.913070e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 961.0719403870 182 424 182 55 55 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:14,15,6,7,5,12,11,13,10,8,4,9,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:31ONN2C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;;s4;s5;s6;s4s7;s2s4;s8;s9;s10s11;s3s10;s2;s2;s5;s5;s6;s6;s7;s7;s11;s12;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.953807 0.000000 1.473362 6.574538 0.000000 6.092730 2.493095 4.910909 0.000000 7.144709 3.149638 6.127182 1.527154 0.000000 6.588783 4.556377 5.828134 2.418357 1.557412 0.000000 5.102174 4.899745 4.425393 2.413949 2.466649 1.557052 0.000000 4.771873 3.780943 3.716686 1.415134 2.411699 2.413423 1.526566 0.000000 6.547082 1.417596 5.187342 1.428224 2.668724 3.798241 3.770890 2.471985 0.000000 3.682542 4.315934 2.431275 2.481124 3.770329 3.782742 2.648209 1.422191 2.898832 0.000000 5.767188 2.477176 4.317065 2.440709 3.912823 4.758606 4.316806 2.804219 1.434387 2.465295 0.000000 4.371691 3.766802 2.916365 2.821699 4.330351 4.754176 3.893921 2.429400 2.477478 1.425628 1.401554 0.000000 2.276409 5.780104 1.320507 3.816833 4.906278 4.529138 3.106077 2.508479 4.362831 1.464249 3.814555 2.530202 0.000000 8.625374 1.470242 7.178615 3.800655 4.580459 5.926186 6.194759 4.940821 2.487473 5.169880 2.875574 4.268942 6.600353 0.000000 8.891558 1.474582 7.576540 3.109294 3.212214 4.766383 5.320756 4.473973 2.513595 5.247309 3.705496 4.898626 6.675055 2.457925 0.000000 8.004660 2.983437 6.934073 2.203324 1.105725 2.232546 3.410880 3.286310 2.934568 4.555570 4.280753 4.920660 5.760846 4.304667 2.998421 0.000000 7.650106 3.471290 6.668869 2.192175 1.111005 2.196644 2.972470 3.031705 3.169674 4.353773 4.437097 4.898756 5.446318 4.937780 3.079481 1.782731 0.000000 7.277960 5.376870 6.654323 3.367879 2.230164 1.104143 2.231751 3.366524 4.741545 4.727177 5.767903 5.763002 5.336404 6.793783 5.336955 2.791967 2.426498 0.000000 6.782360 4.830535 6.040730 2.901025 2.188293 1.105918 2.186179 2.890044 4.128681 4.106630 5.020700 5.014354 4.805202 6.074665 5.227914 2.423667 3.064610 1.786682 0.000000 5.199908 5.432179 4.668313 3.015585 2.974785 2.210652 1.109800 2.179219 4.331945 3.129164 4.859527 4.390763 3.386574 6.775438 5.644467 4.027667 3.085103 2.453081 3.076194 0.000000 4.627572 5.752202 4.183620 3.298195 3.408819 2.223723 1.104770 2.210124 4.565428 2.920299 4.914294 4.267745 2.934412 6.958589 6.310414 4.218520 4.019028 2.780072 2.413224 1.780502 0.000000 6.432068 2.710063 4.959217 3.438814 4.837383 5.793831 5.410281 3.897943 2.191839 3.443633 1.093983 2.151823 4.680427 2.523897 3.962851 5.069896 5.307467 6.797527 6.014227 5.934819 5.993387 0.000000 4.053495 4.643270 2.597746 3.916762 5.423622 5.779969 4.804942 3.422064 3.465687 2.174248 2.167472 1.095074 2.744828 4.895395 5.815801 6.001699 5.977204 6.782523 5.995904 5.246455 5.037176 2.473120 0.000000 2.388144 6.376220 2.098276 4.142974 4.940306 4.251128 2.736217 2.730771 4.976712 2.214577 4.678121 3.506541 1.101551 7.346847 7.134535 5.855231 5.429946 4.894753 4.552637 2.868443 2.324052 5.625613 3.835635 0.000000 9.676700 2.103128 8.240312 4.546144 5.041945 6.445248 6.928649 5.796857 3.380042 6.167851 3.954336 5.341522 7.612569 1.104926 2.596220 4.554603 5.339982 7.230818 6.539163 7.519957 7.713969 3.617298 5.988085 8.307552 0.000000 8.714536 2.169160 7.252366 4.347264 5.266455 6.627725 6.718542 5.375609 2.959467 5.420486 3.010022 4.364640 6.801034 1.114589 2.884854 5.149255 5.483944 7.482134 6.894215 7.179794 7.513214 2.383870 4.834561 7.620837 1.792001 0.000000 8.281344 2.122953 6.834698 3.984751 4.903561 6.067627 6.251039 4.945823 2.692855 4.998944 2.731459 4.008691 6.361975 1.102731 3.395589 4.618964 5.463516 7.028704 6.053096 6.957498 6.870472 2.283735 4.519768 7.165762 1.786422 1.799566 0.000000 8.623839 2.131935 7.408432 2.723839 2.445925 3.979018 4.625373 4.036621 2.668590 5.027559 4.002122 4.979815 6.379603 3.411241 1.097374 2.390796 2.070142 4.412911 4.577928 4.846390 5.665422 4.508711 5.984279 6.683379 3.625359 3.865629 4.228566 0.000000 9.158290 2.148785 7.832556 3.779266 4.051180 5.578972 5.947284 5.021617 3.051858 5.633387 3.974533 5.161244 7.024409 2.754870 1.113863 4.014803 3.734298 6.110749 6.153583 6.122175 6.972750 4.064652 5.973913 7.539560 2.932564 2.737686 3.806949 1.785261 0.000000 9.859647 2.126016 8.539074 3.944967 3.792612 5.321328 6.098050 5.353153 3.380466 6.185703 4.573853 5.822902 7.624556 2.717482 1.106162 3.269547 3.696875 5.818874 5.649782 6.487138 7.052562 4.731629 6.729963 8.062636 2.384725 3.285465 3.636685 1.785823 1.796674 0.000000 0.991302 8.505980 1.943241 6.825488 7.969499 7.496584 6.028450 5.567741 7.126464 4.357355 6.193123 4.795951 3.063914 9.045232 9.506440 8.799654 8.484753 8.224487 7.663760 6.144590 5.578580 6.723254 4.260983 3.347793 10.117139 9.059078 8.644967 9.322153 9.719486 10.478723 0.000000 C12H16N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:14,15,6,7,5,12,11,13,10,8,4,9,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:31ONN2C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;;s4;s5;s6;s4s7;s2s4;s8;s9;s10s11;s3s10;s2;s2;s5;s5;s6;s6;s7;s7;s11;s12;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9937131 0.3566093 0.2702629 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= 7503 NPrTT= 38038 LenC2= 6906 LenP2D= 23095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.30D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -650.446638852130 -650.531134186037 -0.084495333907 -650.622146624818 -0.091012438781 -650.190781302138 0.431365322680 -650.629845577597 -0.439064275459 -650.679869448298 -0.050023870702 -650.680984102935 -0.001114654636 -650.681263303166 -0.000279200231 -650.681277539507 -0.000014236341 -650.681285442463 -0.000007902956 -650.681377289034 -0.000091846571 -650.681377139549 0.000000149485 -650.681377470749 -0.000000331200 -650.681377572016 -0.000000101267 -650.681377595035 -0.000000023019 -650.681377595427 -0.000000000392 -650.681377595491 -0.000000000064 -650.681377595512 -0.000000000021 -650.681377596 18 6.474215332824e+02 -3.437188433470e+03 1.178013582205e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742804. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.28D-15 1.04D-09 XBig12= 9.91D+02 2.78D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.28D-15 1.04D-09 XBig12= 3.07D+02 2.83D+00. 93 vectors produced by pass 2 Test12= 7.28D-15 1.04D-09 XBig12= 8.82D-01 1.20D-01. 93 vectors produced by pass 3 Test12= 7.28D-15 1.04D-09 XBig12= 8.68D-04 3.43D-03. 52 vectors produced by pass 4 Test12= 7.28D-15 1.04D-09 XBig12= 9.28D-08 3.31D-05. 4 vectors produced by pass 5 Test12= 7.28D-15 1.04D-09 XBig12= 4.96D-12 1.60D-07. 2 vectors produced by pass 6 Test12= 7.28D-15 1.04D-09 XBig12= 1.45D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 430 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.796 -3.202 156.992 -0.521 2.050 82.118 557.071 -20.687 283.899 4.045 7.986 133.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1726S 2018-03-28T11:54:24.000+02:00 -18.78547 -14.03363 -14.01793 -9.94038 -9.92519 -9.92510 -9.92253 -9.90412 -9.90299 -9.89984 -9.89876 -9.89662 -9.89516 -9.89420 -9.89350 -0.96217 -0.86146 -0.79271 -0.77254 -0.72779 -0.68444 -0.65836 -0.64175 -0.62616 -0.60107 -0.54496 -0.53042 -0.51297 -0.48811 -0.46714 -0.45260 -0.42633 -0.42183 -0.41239 -0.40339 -0.39248 -0.37847 -0.36789 -0.36026 -0.35632 -0.35370 -0.34317 -0.34229 -0.33705 -0.31912 -0.30957 -0.30041 -0.29872 -0.29192 -0.28551 -0.25407 -0.21851 -0.20744 -0.20159 -0.15822 -0.06201 -0.02349 0.01879 0.03000 0.07505 0.07978 0.08299 0.08896 0.09540 0.10100 0.10946 0.11834 0.12811 0.13089 0.14103 0.15280 0.15722 0.16603 0.16690 0.17350 0.17765 0.18352 0.19398 0.20242 0.20885 0.21328 0.21772 0.22361 0.23408 0.24222 0.25891 0.27116 0.28443 0.28985 0.29409 0.29928 0.31080 0.31418 0.31866 0.32607 0.33312 0.34275 0.35186 0.35881 0.36076 0.37696 0.38123 0.39200 0.39363 0.40480 0.40956 0.42250 0.43269 0.43675 0.44953 0.45245 0.46088 0.48512 0.49301 0.50450 0.51889 0.53492 0.54708 0.55457 0.56351 0.57925 0.59758 0.60749 0.61472 0.62072 0.63719 0.66294 0.67933 0.70645 0.72037 0.74982 0.77914 0.79204 0.84325 0.84813 0.86444 0.88758 0.91072 0.92505 0.94701 0.95307 0.97775 0.99149 1.00052 1.01171 1.02436 1.05318 1.06206 1.08062 1.09810 1.10827 1.13121 1.15387 1.16018 1.17877 1.20207 1.21038 1.24711 1.25082 1.28108 1.33660 1.35297 1.41964 1.45157 1.47963 1.54105 1.61996 22.31547 22.54222 22.56282 22.57694 22.58197 22.60795 22.64318 22.65022 22.68453 22.73640 22.75842 22.84339 31.49348 31.55766 41.45343 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.428402 -0.173569 -0.085708 0.136436 -0.527228 -0.471950 -0.548637 0.148455 0.273353 0.281586 -0.362434 -0.428099 -0.335795 -0.653561 -0.646805 0.238790 0.208966 0.218567 0.224471 0.227638 0.224386 0.237158 0.257641 0.238637 0.224644 0.211044 0.247533 0.261892 0.215972 0.222359 0.362662 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N C C C C C C C C C C C C -0.065739 -0.173569 -0.085708 0.136436 -0.079473 -0.028912 -0.096612 0.148455 0.273353 0.281586 -0.125276 -0.170459 -0.097158 0.029660 0.053418 0.00000 -1.39669232e+00 9.33682023e-02 1.37027434e-01 2.65796497e+02 -3.20210331e+00 1.56991501e+02 -5.21495243e-01 2.05010241e+00 8.21183706e+01 -6.3914 -4.1523 0.0005 0.0008 0.0008 5.3720 53.2025 80.3132 83.5262 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.1781 80.2855 83.5088 104.4221 113.8252 140.1216 170.0144 191.9003 210.5504 235.7093 255.8583 284.3749 286.8181 321.2115 369.0940 399.7881 404.7614 418.4911 497.5276 513.8227 523.6954 558.5671 608.8258 633.3684 663.2447 741.7980 772.2104 825.5314 850.9148 870.1916 896.6939 901.0338 925.1174 945.6722 960.9995 965.8163 1017.3866 1026.9028 1045.5682 1053.7059 1091.0751 1129.1771 1132.5580 1160.8727 1172.0606 1179.9784 1207.5817 1215.9394 1222.5780 1229.3519 1275.0996 1283.4999 1288.2560 1317.5024 1356.4173 1371.7955 1402.0231 1414.2386 1428.4648 1448.8259 1457.0740 1464.3167 1470.6800 1475.5222 1478.5738 1483.8390 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