Gaussian 09 GINC-KIMIK2019 CBGUSER 000293185 EM64L-G09RevD.01 24-Apr-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 252.18339999999984 0 1 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,9,10,5,6,7,8,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:38OON2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s4;s5s7;s6s8;s1s7;s2s8;s5;s6;s11s13;s12s14;s5;s6;s1;s2;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11936.inp" -scrdir="/scratch/" chk=000293185.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 000293185 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 16 16 14 14 12 12 12 12 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 1 1 15.9949146 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 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 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 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 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 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 11 19 12 20 4 7 8 9 13 17 10 14 18 9 11 10 12 21 22 15 16 15 23 16 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.3677 1.4491 1.3677 1.4491 1.2583 1.4335 1.4335 1.3896 1.4151 1.4942 1.3896 1.4151 1.4942 1.4174 1.4121 1.4174 1.4121 1.0923 1.0924 1.4199 1.42 1.3817 1.0902 1.3817 1.0902 1.0899 1.0899 1.0977 1.0994 1.0993 1.0993 1.0977 1.0994 1.0968 1.0946 1.0941 1.0946 1.0941 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 A61 A62 A63 A64 11 12 4 3 9 9 13 10 10 14 3 3 9 4 4 10 5 5 7 6 6 8 1 1 7 2 2 8 5 5 15 6 6 16 11 11 13 12 12 14 5 5 5 27 27 28 6 6 6 30 30 31 1 1 1 33 33 34 2 2 2 36 36 37 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 7 8 13 17 17 14 18 18 9 11 11 10 12 12 7 21 21 8 22 22 7 15 15 8 16 16 15 23 23 16 24 24 13 25 25 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 120.8352 120.8384 117.6114 117.6151 119.2873 121.2071 119.5056 119.2871 121.2076 119.5053 123.0732 118.5437 118.3217 123.078 118.54 118.3209 121.537 120.138 118.3236 121.5378 120.1378 118.323 129.7912 110.0663 120.1265 129.7942 110.0637 120.1265 120.5502 119.5204 119.9293 120.5502 119.5201 119.9295 120.1765 118.2132 121.6102 120.1766 118.2129 121.6103 112.6933 111.258 111.2656 106.913 107.0293 107.3918 111.2659 112.6931 111.258 107.0289 107.3917 106.9134 101.2925 110.262 110.3148 111.4826 111.6512 111.4144 110.2681 110.3088 101.292 111.4141 111.4833 111.6514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 11 11 11 20 20 12 12 12 7 4 4 3 3 13 13 17 17 9 9 17 17 9 9 9 13 13 13 14 14 18 18 10 10 18 18 10 10 10 14 14 14 3 3 11 11 3 3 9 9 4 4 12 12 4 4 10 10 1 1 7 7 2 2 8 8 5 5 23 23 6 6 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 19 19 19 12 12 20 20 20 4 7 7 8 8 9 9 9 9 13 13 13 13 17 17 17 17 17 17 10 10 10 10 14 14 14 14 18 18 18 18 18 18 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 7 15 33 34 35 8 16 36 37 38 8 9 11 10 12 7 21 7 21 15 23 15 23 27 28 29 27 28 29 8 22 8 22 16 24 16 24 30 31 32 30 31 32 5 21 5 21 1 15 1 15 6 22 6 22 2 16 2 16 13 25 13 25 14 26 14 26 11 25 11 25 12 26 12 26 -5.0452 176.4381 -178.3506 63.4984 -59.9836 -4.9233 176.5404 63.4046 -60.0769 -178.4413 -178.3556 22.3793 -160.5216 22.2998 -160.5945 0.2421 179.8015 -179.7028 -0.1433 -0.1748 179.9482 179.771 -0.106 0.6889 120.7576 -119.5349 -179.2559 -59.1872 60.5204 0.2426 179.8003 -179.7023 -0.1446 -0.1733 179.948 179.7727 -0.1061 -119.5324 0.6909 120.7601 60.5228 -179.2539 -59.1848 177.0633 -2.5039 -0.042 -179.6092 4.1466 -177.4643 -178.6147 -0.2255 177.0668 -2.4986 -0.0449 -179.6103 4.1221 -177.4675 -178.6327 -0.2224 178.9757 -1.1261 0.2934 -179.8084 178.992 -1.1105 0.2923 -179.8103 -0.0907 -179.9853 179.7858 -0.1088 -0.092 -179.9858 179.7863 -0.1076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10698 LenP2D= 33821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.83D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00292 0.00836 0.00846 0.01046 0.01249 0.01550 0.01559 0.01674 0.01774 0.01863 0.01888 0.01920 0.01952 0.01996 0.02012 0.02038 0.02045 0.02072 0.02082 0.02117 0.02121 0.02151 0.02170 0.02219 0.02656 0.07177 0.07177 0.07221 0.07230 0.07524 0.09798 0.10041 0.10403 0.10699 0.14524 0.15949 0.15990 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16010 0.16011 0.16026 0.16223 0.16573 0.16917 0.19903 0.22371 0.22518 0.23322 0.23478 0.24604 0.24964 0.25000 0.25000 0.25000 0.25011 0.25120 0.26612 0.30982 0.32990 0.33153 0.33742 0.33755 0.33762 0.33809 0.33940 0.33975 0.34005 0.34030 0.34097 0.34284 0.34338 0.34427 0.34519 0.34603 0.34785 0.34813 0.34822 0.35080 0.35776 0.38343 0.38962 0.39076 0.40200 0.40400 0.40598 0.42158 0.42427 0.43092 0.43501 0.46281 0.46337 0.46628 0.47965 0.49354 0.50388 0.51137 0.65255 0.70592 0.77259 RFO step: Lambda=-9.90247483D-09. 1 2 0.00020635 0.00000004 0.00000003 0.00000001 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 R33 R34 R35 R36 R37 R38 R39 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 A57 A58 A59 A60 A61 A62 A63 A64 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 2.63148 2.77765 2.63148 2.77765 2.48747 2.68737 2.68737 2.64763 2.70052 2.86985 2.64763 2.70052 2.86985 2.70810 2.71381 2.70810 2.71381 2.06759 2.06759 2.69057 2.69057 2.64467 2.07265 2.64467 2.07265 2.06756 2.06757 2.08515 2.09115 2.09120 2.09120 2.08515 2.09115 2.08229 2.08447 2.08450 2.08446 2.08451 2.08229 2.15943 2.15944 2.00501 2.00501 2.05568 2.12584 2.10167 2.05568 2.12584 2.10167 2.15070 2.06854 2.06394 2.15070 2.06855 2.06394 2.14349 2.10507 2.03462 2.14349 2.10508 2.03462 2.24736 1.96006 2.07577 2.24737 1.96005 2.07576 2.11199 2.08740 2.08380 2.11199 2.08740 2.08380 2.11551 2.04728 2.12040 2.11551 2.04728 2.12040 1.94560 1.94349 1.94332 1.87990 1.87980 1.86819 1.94343 1.94560 1.94339 1.87980 1.86819 1.87989 1.81234 1.93866 1.93865 1.93851 1.93834 1.89701 1.93866 1.93865 1.81234 1.89700 1.93845 1.93841 0.00218 -3.13961 3.13924 1.05438 -1.05928 -0.00081 3.14068 1.05847 -1.05519 -3.13993 3.14149 -0.00023 3.14138 -0.00033 3.14154 -0.00016 3.14140 3.14122 -0.00040 0.00027 -3.14149 -3.14111 0.00031 0.00235 2.10228 -2.09736 -3.13946 -1.03952 1.04402 0.00007 -3.14143 3.14146 -0.00005 -0.00009 3.14148 -3.14148 0.00010 -2.09588 0.00389 2.10375 1.04550 -3.13792 -1.03806 3.14147 -0.00010 -0.00014 3.14149 0.00010 -3.14128 -3.14148 0.00032 -3.14125 0.00026 0.00007 3.14158 -0.00056 3.14114 3.14129 -0.00019 3.14155 -0.00001 -0.00022 3.14141 -3.14132 0.00014 0.00018 -3.14155 -0.00009 3.14147 -3.14151 0.00005 -0.00003 -3.14149 3.14158 0.00012 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 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 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00005 -0.00005 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 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0.00005 0.00003 0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00014 0.00002 0.00009 -0.00003 -0.00002 -0.00003 0.00003 0.00002 0.00012 0.00000 0.00008 -0.00004 -0.00008 -0.00010 0.00002 0.00000 -0.00007 -0.00009 0.00003 0.00001 0.00000 0.00002 -0.00004 -0.00002 0.00000 0.00002 -0.00004 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 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0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00008 0.00007 0.00002 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00004 0.00003 0.00000 -0.00004 0.00003 0.00000 -0.00005 0.00006 0.00000 -0.00005 0.00006 0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00002 -0.00007 0.00002 0.00003 -0.00001 0.00003 0.00001 0.00003 -0.00007 0.00002 -0.00026 -0.00022 0.00019 0.00027 0.00023 -0.00038 -0.00036 0.00023 0.00018 0.00014 0.00003 0.00005 -0.00017 0.00005 -0.00013 -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 0.00007 -0.00005 0.00004 -0.00031 -0.00032 -0.00030 -0.00028 -0.00029 -0.00028 -0.00003 -0.00004 -0.00001 -0.00003 -0.00002 0.00006 -0.00004 0.00005 0.00003 0.00002 0.00001 0.00004 0.00004 0.00003 -0.00016 -0.00015 0.00007 0.00007 0.00022 0.00017 0.00001 -0.00004 -0.00012 -0.00010 0.00006 0.00008 0.00014 0.00012 -0.00003 -0.00005 -0.00006 -0.00004 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00005 0.00003 -0.00004 -0.00006 0.00004 0.00004 -0.00005 -0.00005 2.63144 2.77764 2.63144 2.77764 2.48744 2.68733 2.68733 2.64764 2.70056 2.86985 2.64763 2.70056 2.86985 2.70812 2.71382 2.70812 2.71382 2.06760 2.06760 2.69060 2.69060 2.64466 2.07266 2.64466 2.07266 2.06757 2.06757 2.08516 2.09117 2.09121 2.09121 2.08516 2.09116 2.08230 2.08449 2.08448 2.08449 2.08449 2.08230 2.15951 2.15951 2.00503 2.00502 2.05568 2.12588 2.10163 2.05568 2.12587 2.10164 2.15067 2.06857 2.06395 2.15067 2.06857 2.06395 2.14348 2.10504 2.03466 2.14348 2.10504 2.03466 2.24734 1.96008 2.07576 2.24734 1.96009 2.07576 2.11199 2.08736 2.08384 2.11199 2.08736 2.08384 2.11551 2.04722 2.12045 2.11551 2.04722 2.12045 1.94562 1.94350 1.94334 1.87987 1.87978 1.86819 1.94344 1.94562 1.94341 1.87978 1.86819 1.87986 1.81235 1.93866 1.93866 1.93844 1.93836 1.89703 1.93865 1.93868 1.81235 1.89703 1.93837 1.93843 0.00192 -3.13982 3.13943 1.05465 -1.05906 -0.00119 3.14032 1.05870 -1.05501 -3.13979 3.14152 -0.00017 3.14121 -0.00028 3.14141 -0.00019 3.14136 3.14121 -0.00041 0.00025 -3.14142 -3.14116 0.00035 0.00204 2.10197 -2.09766 -3.13974 -1.03981 1.04374 0.00004 -3.14147 3.14144 -0.00007 -0.00011 3.14155 -3.14152 0.00014 -2.09586 0.00391 2.10376 1.04554 -3.13788 -1.03803 3.14131 -0.00025 -0.00007 3.14155 0.00033 -3.14111 -3.14147 0.00028 -3.14136 0.00015 0.00013 -3.14153 -0.00042 3.14126 3.14126 -0.00024 3.14150 -0.00005 -0.00023 3.14141 -3.14134 0.00012 0.00018 -3.14155 -0.00004 3.14150 -3.14155 -0.00001 0.00000 -3.14145 3.14153 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.000829 0.000206 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.440653e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 11 19 12 20 4 7 8 9 13 17 10 14 18 9 11 10 12 21 22 15 16 15 23 16 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.3925 1.4699 1.3925 1.4699 1.3163 1.4221 1.4221 1.4011 1.4291 1.5187 1.4011 1.4291 1.5187 1.4331 1.4361 1.4331 1.4361 1.0941 1.0941 1.4238 1.4238 1.3995 1.0968 1.3995 1.0968 1.0941 1.0941 1.1034 1.1066 1.1066 1.1066 1.1034 1.1066 1.1019 1.1031 1.1031 1.1031 1.1031 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 A61 A62 A63 A64 11 12 4 3 9 9 13 10 10 14 3 3 9 4 4 10 5 5 7 6 6 8 1 1 7 2 2 8 5 5 15 6 6 16 11 11 13 12 12 14 5 5 5 27 27 28 6 6 6 30 30 31 1 1 1 33 33 34 2 2 2 36 36 37 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 7 8 13 17 17 14 18 18 9 11 11 10 12 12 7 21 21 8 22 22 7 15 15 8 16 16 15 23 23 16 24 24 13 25 25 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 123.7262 123.7265 114.8784 114.8787 117.7817 121.8016 120.4167 117.7817 121.8014 120.4169 123.2263 118.5187 118.255 123.2261 118.5189 118.255 122.8128 120.6119 116.5753 122.8128 120.612 116.5752 128.7645 112.3029 118.9326 128.7647 112.3027 118.9325 121.0079 119.5991 119.393 121.0079 119.5991 119.393 121.21 117.3003 121.4898 121.21 117.3003 121.4897 111.4747 111.3535 111.3442 107.7101 107.7045 107.0393 111.3501 111.4745 111.348 107.7046 107.0396 107.7095 103.8395 111.0773 111.0764 111.0685 111.0588 108.6904 111.0772 111.0764 103.8395 108.6903 111.0648 111.0627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 11 11 11 20 20 12 12 12 7 4 4 3 3 13 13 17 17 9 9 17 17 9 9 9 13 13 13 14 14 18 18 10 10 18 18 10 10 10 14 14 14 3 3 11 11 3 3 9 9 4 4 12 12 4 4 10 10 1 1 7 7 2 2 8 8 5 5 23 23 6 6 24 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 11 11 19 19 19 12 12 20 20 20 4 7 7 8 8 9 9 9 9 13 13 13 13 17 17 17 17 17 17 10 10 10 10 14 14 14 14 18 18 18 18 18 18 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 7 15 33 34 35 8 16 36 37 38 8 9 11 10 12 7 21 7 21 15 23 15 23 27 28 29 27 28 29 8 22 8 22 16 24 16 24 30 31 32 30 31 32 5 21 5 21 1 15 1 15 6 22 6 22 2 16 2 16 13 25 13 25 14 26 14 26 11 25 11 25 12 26 12 0.125 -179.8862 179.8654 60.4113 -60.6924 -0.0465 179.9475 60.6456 -60.4579 -179.9047 179.9943 -0.013 179.9876 -0.0189 179.9969 -0.0092 179.9891 179.9788 -0.0229 0.0157 -179.994 -179.9724 0.0179 0.1344 120.452 -120.1697 -179.8779 -59.5603 59.818 0.0042 -179.9907 179.9923 -0.0026 -0.0053 179.9938 -179.9935 0.0056 -120.0853 0.2229 120.5359 59.9025 -179.7894 -59.4763 179.9928 -0.0056 -0.0078 179.9939 0.006 -179.9822 -179.9934 0.0184 -179.9803 0.0147 0.0039 -180.001 -0.0322 179.9741 179.9828 -0.0109 179.9976 -0.0007 -0.0123 179.9894 -179.9846 0.0078 0.0101 -179.9976 -0.0051 179.9931 -179.9954 0.0028 -0.0018 -179.9939 179.999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,9,10,5,6,7,8,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:38OON2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s4;s5s7;s6s8;s1s7;s2s8;s5;s6;s11s13;s12s14;s5;s6;s1;s2;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.932551 0.000000 2.980824 4.191103 0.000000 4.190790 2.980777 1.258343 0.000000 4.167460 6.436268 3.775168 4.207821 0.000000 6.436442 4.167450 4.207780 3.775198 7.819090 0.000000 2.517248 5.095187 1.433513 2.304443 2.449576 5.630234 0.000000 5.095086 2.517269 2.304474 1.433497 5.630201 2.449589 3.625765 0.000000 3.747443 5.181670 2.506284 2.826649 1.389632 6.453716 1.417368 4.243676 0.000000 5.181726 3.747452 2.826559 2.506337 6.453770 1.389624 4.243699 1.417380 5.100138 0.000000 1.367669 6.339759 2.446113 3.554430 2.814753 6.475378 1.412095 4.736505 2.429406 5.115745 0.000000 6.339692 1.367654 3.554584 2.446055 6.475248 2.814762 4.736527 1.412099 5.115672 2.429409 5.918772 0.000000 3.580661 7.454036 4.255428 4.995996 1.415091 8.436154 2.823357 6.392982 2.420226 7.046775 2.428525 7.375718 0.000000 7.454213 3.580626 4.996064 4.255427 8.436071 1.415100 6.393030 2.823373 7.046683 2.420225 7.375854 2.428533 9.191967 0.000000 2.284599 7.417067 3.752185 4.744243 2.428836 7.861446 2.454181 6.030812 2.797282 6.489188 1.419943 7.146474 1.381702 8.736899 0.000000 7.417141 2.284562 4.744392 3.752155 7.861311 2.428839 6.030860 2.454197 6.489092 2.797281 7.146557 1.419956 8.736808 1.381695 8.434077 0.000000 5.658703 6.986344 5.018797 5.195942 1.494232 8.833891 3.823680 6.578045 2.513073 7.517888 4.308865 7.232083 2.513564 9.318199 3.787245 8.617539 0.000000 6.986623 5.658690 5.195837 5.018849 8.833944 1.494230 6.578082 3.823694 7.517846 2.513072 7.232263 4.308873 9.318374 2.513567 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1.817907 0.000000 2.131526 6.457793 2.593042 3.715774 5.429601 4.590924 3.125859 4.047202 4.516202 3.512389 2.863874 5.454035 5.254394 5.851361 4.151202 6.199004 6.888761 4.831120 1.103070 6.497924 5.058432 2.519395 6.225077 6.747597 4.479340 7.267909 7.148771 7.347130 7.559108 5.659032 4.064257 5.376301 1.817813 1.792575 0.000000 6.458353 2.131522 3.716072 2.593230 4.591268 5.429168 4.047633 3.125724 3.512717 4.515927 5.454538 2.863585 5.851831 5.253907 6.199529 4.150750 4.831197 6.888210 6.498250 1.103051 2.519510 5.058229 6.748058 6.224528 7.268478 4.478884 4.065457 5.662708 5.371506 7.344560 7.149033 7.559659 7.586451 6.008808 6.271538 0.000000 6.456570 2.131532 3.714460 2.591905 4.592223 5.427050 4.046796 3.123866 3.513320 4.513734 5.453365 2.862398 5.851938 5.252249 6.198799 4.149609 4.833493 6.885955 6.496702 1.103075 2.521293 5.055929 6.748367 6.222974 7.267485 4.478267 4.067773 5.376421 5.663270 7.556917 7.145663 7.343907 7.585036 6.269005 6.008344 1.792573 0.000000 7.976497 2.037044 5.159950 3.928281 5.779603 6.219045 5.516289 4.152912 4.839501 5.553023 6.944549 3.353711 7.140955 5.690165 7.627002 4.360538 5.697392 7.736604 7.984458 1.101898 3.752229 6.275276 7.960093 6.514769 8.715601 4.295501 4.730360 6.321873 6.320143 8.221157 8.171747 8.220735 9.076339 7.585392 7.586093 1.817862 1.817860 0.000000 0.5124504 0.2010608 0.1449363 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= 231 231 231 231 231 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10646 LenP2D= 33711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.89D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 231 231 231 231 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -878.894038341976 -878.919507050668 -0.025468708692 -879.082639203608 -0.163132152939 -878.610693042590 0.471946161018 -879.181236645031 -0.570543602440 -879.208776071624 -0.027539426594 -879.216007876340 -0.007231804716 -879.216385156270 -0.000377279930 -879.216409715904 -0.000024559634 -879.216416217927 -0.000006502023 -879.216481206234 -0.000064988307 -879.216481388934 -0.000000182701 -879.216481353065 0.000000035869 -879.216481477354 -0.000000124288 -879.216481492242 -0.000000014889 -879.216481492547 -0.000000000305 -879.216481492638 -0.000000000091 -879.216481492662 -0.000000000024 -879.216481493 18 8.758564613062e+02 -4.991917170185e+03 1.765410596937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.79637828e-04 -1.39549354e-01 1.63206397e-03 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 8 8 7 7 6 6 6 6 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 1 1 0.002105461 0.003266744 0.006941601 -0.002053551 0.003168251 -0.007008610 -0.024444016 0.002044010 0.049476555 0.024461190 0.000675213 -0.049512095 -0.001191682 -0.001589378 -0.005427980 0.001174889 -0.001513206 0.005486975 0.016276393 -0.003378938 -0.003676016 -0.016320221 -0.003033285 0.003754958 0.004191722 0.000298348 -0.003665939 -0.004194598 0.000441058 0.003664833 -0.019062707 0.000417975 0.004587151 0.019069863 0.000005464 -0.004602112 -0.006622989 -0.000920232 -0.002945043 0.006606185 -0.000963786 0.002963639 0.001106266 0.000786689 0.001149503 -0.001094424 0.000777162 -0.001165276 -0.004161283 -0.004587015 -0.009379333 0.004092650 -0.004446405 0.009447758 -0.002021477 0.004098438 0.013491306 0.002076801 0.003768117 -0.013589769 0.002606105 -0.000534444 -0.000347155 -0.002613717 -0.000494223 0.000350981 -0.004287888 -0.000469745 -0.000474385 0.004286352 -0.000522576 0.000478341 0.000342669 0.001172630 0.002600860 -0.000321028 0.001124127 -0.002627542 0.003653929 -0.000686576 -0.001939841 -0.003875269 -0.003208219 0.000360286 -0.003804213 0.002760761 -0.002016137 0.003843996 0.002739667 0.001963659 -0.003662848 -0.000602347 0.001955612 0.003816756 -0.003272753 -0.000298546 0.006481531 0.001849741 0.004523461 0.006598066 0.000765990 -0.001976514 0.005656150 -0.001417365 -0.000027661 -0.006574466 0.000921061 0.001971585 -0.005689587 -0.001312930 0.000068072 -0.006451010 0.001871976 -0.004557181 0.049512095 0.008874883 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -879.231055418321 -879.231067430587 -0.000012012267 -879.231067436667 -0.000000006080 -879.231067450322 -0.000000013655 -879.231067463947 -0.000000013625 -879.231067465791 -0.000000001844 -879.231067465847 -0.000000000056 -879.231067465871 -0.000000000025 -879.231067466 8 8.749154755108e+02 -4.965906879898e+03 1.753014386160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795669 -18.795669 -14.028910 -14.028802 -9.972785 -9.972781 -9.942202 -9.942200 -9.937117 -9.937114 -9.915424 -9.915422 -9.909432 -9.909431 -9.905467 -9.905467 -9.902067 -9.902067 -9.893471 -9.893471 -0.969342 -0.968671 -0.930744 -0.790942 -0.776508 -0.733039 -0.706085 -0.702283 -0.670556 -0.651004 -0.649769 -0.627998 -0.603663 -0.589721 -0.562055 -0.541914 -0.515569 -0.505345 -0.478916 -0.464036 -0.451095 -0.439781 -0.424319 -0.409373 -0.407578 -0.405760 -0.396974 -0.386920 -0.381931 -0.376673 -0.375893 -0.374765 -0.373974 -0.364010 -0.346768 -0.343374 -0.340662 -0.336418 -0.328206 -0.317769 -0.317288 -0.308927 -0.297752 -0.278856 -0.272683 -0.271632 -0.269478 -0.246321 -0.212015 -0.198333 -0.179575 -0.173272 -0.107931 -0.033393 -0.029418 -0.021482 -0.001678 0.036541 0.042975 0.066338 0.096936 0.097583 0.098377 0.101221 0.112293 0.116435 0.118368 0.139072 0.143760 0.150649 0.151028 0.154176 0.158176 0.162198 0.170362 0.171125 0.171463 0.182604 0.187436 0.188125 0.190512 0.192094 0.194364 0.198298 0.208711 0.216624 0.223790 0.231060 0.236270 0.238323 0.248646 0.252035 0.256697 0.266927 0.273238 0.277464 0.281741 0.291402 0.295965 0.298450 0.310696 0.316786 0.325775 0.329215 0.332581 0.339303 0.345763 0.348491 0.357729 0.362561 0.376977 0.377822 0.385323 0.385529 0.385604 0.398988 0.403478 0.414630 0.415763 0.416423 0.420879 0.423369 0.423844 0.425383 0.425459 0.445923 0.453630 0.456809 0.459782 0.474032 0.511621 0.516401 0.524298 0.526819 0.530852 0.539808 0.596177 0.600847 0.622849 0.627439 0.629906 0.635020 0.650976 0.651907 0.661660 0.668557 0.709799 0.710179 0.769716 0.770963 0.785349 0.797625 0.801849 0.818475 0.825776 0.829348 0.877934 0.898151 0.898934 0.907082 0.949360 0.950974 0.970691 0.977467 1.002870 1.007605 1.030021 1.039922 1.061546 1.063025 1.064737 1.068984 1.072790 1.083438 1.096008 1.110215 1.119398 1.131521 1.147522 1.149162 1.162858 1.170583 1.174766 1.189912 1.263022 1.272623 1.275688 1.296232 1.336328 1.415989 1.457178 1.457409 1.512965 1.599423 1.777314 1.794092 22.275633 22.284439 22.518043 22.525530 22.549444 22.568633 22.585268 22.588405 22.630742 22.631187 22.662166 22.666507 22.704109 22.706793 22.792634 22.794696 31.500208 31.628251 41.549582 41.556353 29.116328 29.116400 22.046137 22.044167 15.956361 15.956789 15.957946 15.958147 15.954235 15.954529 15.955869 15.956084 15.954888 15.954984 15.954132 15.954133 15.953310 15.953366 15.956141 15.956146 2.534239 2.557714 2.109226 1.613193 1.548342 1.712460 1.618152 1.626231 1.707156 1.588598 1.557412 1.619017 1.630726 1.697386 1.496509 1.433175 1.648820 1.653028 1.434833 1.621153 1.532520 1.305144 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2.161112 2.290432 2.447094 2.291732 2.731813 2.597195 2.120141 3.020530 2.887487 2.370462 2.043549 2.361522 2.397436 2.131498 2.504055 2.169828 2.187684 2.089139 2.753795 2.653269 2.630458 2.700001 2.381888 2.972238 3.124684 3.099741 3.017437 2.905647 2.774876 3.031266 2.983540 2.789922 2.771462 2.806620 2.797043 2.699739 2.520077 2.775042 2.532433 2.510827 2.801777 2.513407 2.751145 2.780829 2.745235 2.691039 2.728888 3.015200 2.921364 2.892303 2.973134 2.550746 2.567708 2.728422 2.779645 2.836007 2.947002 2.983172 2.984074 4.100565 4.283957 5.323082 5.321453 57.411556 57.413236 57.394848 57.400916 57.400905 57.407916 57.407309 57.405400 57.396575 57.395306 57.391797 57.392771 57.397373 57.397611 57.384087 57.383832 80.093219 80.042231 105.842133 105.841853 8.749154755108D+02 PT4938S 2018-04-24T04:11:56.000+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 32 33 34 35 36 37 38 O O N N C C C C C C C C C C C C C C C C H H H H H 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13230 0.85941 0.94281 0.89474 1.08109 1.29283 1.06239 0.25563 0.47219 0.27117 1.13230 0.85941 0.94281 0.89474 1.08109 1.29282 1.06239 0.25563 0.47219 0.27117 1.15987 0.83004 0.89181 0.85482 0.95447 0.82420 1.08455 0.09387 0.29325 0.13644 1.15987 0.83004 0.89181 0.85482 0.95447 0.82420 1.08455 0.09387 0.29325 0.13644 1.17440 0.81402 0.75571 0.38490 0.91462 0.76692 0.89887 -0.24468 0.21443 -0.17663 1.17440 0.81402 0.75571 0.38490 0.91463 0.76692 0.89887 -0.24468 0.21443 -0.17663 1.17434 0.81399 0.76217 0.34147 0.84319 0.83287 0.91711 0.02124 0.24517 -0.01211 1.17434 0.81399 0.76217 0.34147 0.84319 0.83287 0.91711 0.02124 0.24517 -0.01211 1.17435 0.81393 0.75022 0.57328 0.93082 0.76405 0.92542 0.09581 0.24304 0.22336 1.17435 0.81393 0.75022 0.57328 0.93082 0.76405 0.92541 0.09581 0.24304 0.22337 1.17447 0.81390 0.77506 0.34879 0.93880 0.79809 0.78340 -0.05100 0.20018 0.01669 1.17447 0.81390 0.77506 0.34879 0.93880 0.79809 0.78340 -0.05101 0.20018 0.01670 1.17441 0.81405 0.75362 0.55700 0.93880 0.75291 0.91451 0.18285 0.24470 0.01272 1.17441 0.81405 0.75362 0.55700 0.93880 0.75291 0.91450 0.18285 0.24470 0.01273 1.17435 0.81408 0.75155 0.54099 0.90064 0.78062 0.94588 0.08092 0.24879 0.10257 1.17435 0.81408 0.75155 0.54099 0.90064 0.78062 0.94588 0.08092 0.24879 0.10257 1.17420 0.81432 0.72326 0.73118 0.92527 0.92418 0.88076 0.23791 0.22731 0.17060 1.17420 0.81432 0.72326 0.73118 0.92527 0.92418 0.88076 0.23791 0.22731 0.17060 1.17438 0.81423 0.75315 0.67854 0.71122 0.97492 0.93759 0.06656 0.20614 0.18466 1.17438 0.81423 0.75315 0.67854 0.71122 0.97492 0.93759 0.06656 0.20614 0.18466 0.51264 0.22521 0.51264 0.22521 0.51555 0.25071 0.51555 0.25071 0.51136 0.23578 0.51136 0.23578 0.51137 0.26360 0.50799 0.26267 0.50798 0.26260 0.50797 0.26258 0.51137 0.26360 0.50800 0.26269 0.51407 0.26744 0.51093 0.25517 0.51094 0.25517 0.51095 0.25519 0.51093 0.25515 0.51407 0.26744 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 32 33 34 35 36 37 38 O O N N C C C C 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 H H -0.264547 -0.264547 -0.123292 -0.123294 0.497442 0.497441 0.060554 0.060554 -0.494280 -0.494280 0.201625 0.201626 -0.345565 -0.345567 -0.340374 -0.340373 -0.808986 -0.808987 -0.501390 -0.501390 0.262149 0.262149 0.233739 0.233740 0.252860 0.252860 0.225036 0.229339 0.229422 0.229445 0.225036 0.229317 0.218488 0.233899 0.233883 0.233860 0.233922 0.218489 0.00000 6.41566834e-06 1.32250846e-03 -2.35922397e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0034 -0.0001 0.0034 -102.3475 -122.6535 -107.4169 -0.0541 11.6647 0.0738 8.4585 -11.8475 3.3890 -0.0541 11.6647 0.0738 0.0515 34.7445 -0.0755 0.0305 9.6955 -0.0277 0.0234 10.1505 -0.0423 -1.0884 -6038.8544 -161.5974 -2543.5331 19.9296 119.0077 29.6677 -13.6271 116.4761 -11.3904 -1243.0430 -1588.2321 -488.4179 -3.9544 28.9705 9.3819 0 -879.2310675 9.032E-9 8.917E-6 6.2886882,-8.808354,2.5196659,-0.0402406,8.6724396,0.0548592 C01 [X(C16H18N2O2)] 0.0000064 0.0013225 -0.0000236 @ 0.000010484 0.000003788 -0.000019742 -0.000011078 0.000007057 0.000018578 0.000001798 -0.000005483 -0.000024773 0.000000416 -0.000003542 0.000023263 0.000010324 0.000000140 -0.000019084 -0.000009664 -0.000000223 0.000019509 0.000010752 0.000014061 0.000017236 -0.000012270 0.000012485 -0.000016743 0.000009326 -0.000005849 -0.000001599 -0.000010158 -0.000001650 0.000000837 -0.000004181 -0.000007526 0.000024155 0.000004478 -0.000008086 -0.000023349 -0.000005192 0.000008822 0.000015412 0.000005273 0.000003967 -0.000015208 -0.000014206 -0.000003341 -0.000011930 0.000013993 -0.000003324 0.000011906 -0.000003624 0.000001685 0.000009533 0.000003107 -0.000000344 -0.000009587 -0.000007058 -0.000016692 -0.000002308 0.000007213 -0.000022105 0.000003793 -0.000001072 -0.000000029 -0.000003880 0.000001087 -0.000001097 0.000004284 -0.000001921 -0.000002099 -0.000004867 0.000001878 -0.000002657 0.000004869 0.000004447 0.000000577 0.000006311 -0.000004568 -0.000000149 -0.000006342 0.000002494 0.000001895 -0.000005811 -0.000000444 -0.000005098 -0.000004072 -0.000004031 0.000001881 -0.000001481 0.000002450 0.000003304 0.000002670 -0.000002404 -0.000000500 0.000005803 0.000002254 -0.000003615 0.000002887 0.000001430 0.000005496 0.000005769 0.000003786 0.000006696 0.000003717 -0.000001696 0.000003791 0.000000817 -0.000003521 0.000007998 -0.000002904 0.000001526 0.000004345 -0.000001871 -0.000001429 0.000005420 -0.000005798 252.18339999999984 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,9,10,5,6,7,8,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:38OON2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s4;s5s7;s6s8;s1s7;s2s8;s5;s6;s11s13;s12s14;s5;s6;s1;s2;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000293185 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,9,10,5,6,7,8,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:38OON2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s4;s5s7;s6s8;s1s7;s2s8;s5;s6;s11s13;s12s14;s5;s6;s1;s2;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12784.inp" -scrdir="/scratch/" chk=000293185-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 000293185 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 16 16 14 14 12 12 12 12 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 1 1 15.9949146 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 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 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 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 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| 0.000067 0.000017 0.007527 0.002149 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.829026e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1458.7459165122 236 552 236 72 72 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 38 38 38 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 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,9,10,5,6,7,8,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:38OON2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s4;s5s7;s6s8;s1s7;s2s8;s5;s6;s11s13;s12s14;s5;s6;s1;s2;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.291640 0.000000 2.991431 4.301361 0.000000 4.301351 2.991441 1.316314 0.000000 4.255018 6.274482 3.799110 4.162135 0.000000 6.274481 4.255017 4.162138 3.799110 7.860061 0.000000 2.550622 5.154067 1.422093 2.308688 2.488517 5.584230 0.000000 5.154065 2.550623 2.308693 1.422095 5.584230 2.488517 3.601684 0.000000 3.798953 5.021826 2.511852 2.761105 1.401068 6.480282 1.433064 4.183199 0.000000 5.021826 3.798953 2.761109 2.511852 6.480284 1.401066 4.183201 1.433064 5.112098 0.000000 1.392520 6.552023 2.456588 3.621543 2.873467 6.396684 1.436088 4.765271 2.462627 5.028554 0.000000 6.552020 1.392519 3.621549 2.456593 6.396682 2.873468 4.765270 1.436089 5.028550 2.462627 6.047163 0.000000 3.653136 7.444447 4.266071 4.984788 1.429055 8.427886 2.844357 6.369997 2.423150 7.026827 2.459836 7.376615 0.000000 7.444447 3.653134 4.984794 4.266074 8.427886 1.429056 6.369998 2.844358 7.026826 2.423149 7.376618 2.459837 9.184898 0.000000 2.339045 7.557004 3.753635 4.771995 2.461987 7.798995 2.463308 6.034368 2.803346 6.418993 1.423789 7.228577 1.399498 8.730293 0.000000 7.557001 2.339042 4.772000 3.753638 7.798993 2.461986 6.034367 2.463307 6.418988 2.803343 7.228577 1.423789 8.730290 1.399497 8.484740 0.000000 5.771477 6.663282 5.063274 5.133698 1.518658 8.928001 3.885046 6.520562 2.551835 7.594746 4.392044 7.079497 2.558525 9.314525 3.849120 8.503230 0.000000 6.663278 5.771476 5.133696 5.063271 8.927999 1.518657 6.520560 3.885044 7.594743 2.551832 7.079497 4.392044 9.314523 2.558526 8.503230 3.849119 10.111897 0.000000 1.469869 6.942566 2.829893 4.078444 5.314559 5.140181 3.109492 4.537933 4.531471 4.038349 2.524385 5.973884 4.966688 6.425645 3.742617 6.764905 6.819592 5.328612 0.000000 6.942573 1.469869 4.078462 2.829910 5.140187 5.314565 4.537943 3.109500 4.038355 4.531479 5.973894 2.524388 6.425651 4.966691 6.764914 3.742618 5.328619 6.819598 6.895764 0.000000 4.691554 4.103851 2.710012 2.406335 2.172857 6.199776 2.157244 3.755079 1.094124 4.913036 3.435947 4.329736 3.428307 6.534228 3.896985 5.751275 2.780512 7.460712 5.201507 2.998056 0.000000 4.103851 4.691552 2.406334 2.710006 6.199777 2.172856 3.755079 2.157241 4.913034 1.094123 4.329739 3.435944 6.534229 3.428306 5.751278 3.896981 7.460714 2.780509 2.998050 5.201514 4.953433 0.000000 4.499532 8.423388 5.362695 6.059953 2.189411 9.524285 3.941112 7.454457 3.419768 8.123252 3.447047 8.427169 1.096800 10.275867 2.160620 9.795016 2.762699 10.397497 5.891262 7.326942 4.343213 7.617086 0.000000 8.423388 4.499530 6.059958 5.362698 9.524285 2.189412 7.454458 3.941113 8.123250 3.419767 8.427171 3.447048 10.275867 1.096800 9.795019 2.160621 10.397498 2.762701 7.326937 5.891264 7.617085 4.343212 11.367958 0.000000 2.474345 8.583976 4.611318 5.729313 3.461944 8.492834 3.440220 6.919100 3.897251 7.148513 2.157130 8.176422 2.180666 9.520971 1.094108 9.381968 4.737711 9.049990 3.941871 7.839675 4.990640 6.370619 2.509410 10.561303 0.000000 8.583973 2.474342 5.729318 4.611323 8.492832 3.461944 6.919099 3.440220 7.148509 3.897249 8.176422 2.157130 9.520968 2.180665 9.381968 1.094109 9.049990 4.737711 7.839666 3.941869 6.370616 4.990638 10.561300 2.509410 10.317266 0.000000 6.303384 5.900437 5.047737 4.832236 2.179624 8.608328 4.098152 6.136367 2.665985 7.343235 4.912357 6.489731 3.479343 8.833976 4.640662 7.900850 1.103413 9.893002 7.179364 4.494025 2.434347 7.369260 3.834110 9.893362 5.616747 8.344993 0.000000 6.237401 7.352031 5.742261 5.853918 2.180528 9.618390 4.534621 7.231809 3.286210 8.285216 4.900755 7.787289 2.879328 10.013368 4.204033 9.203109 1.106591 10.783374 7.350997 6.009456 3.552835 8.125481 2.818269 11.092789 4.977614 9.737624 1.784640 0.000000 6.236954 7.349071 5.740219 5.851374 2.180429 9.615407 4.533158 7.229015 3.284535 8.282471 4.900257 7.784232 2.880907 10.010123 4.204831 9.199835 1.106614 10.780445 7.349286 6.007221 3.550312 8.123030 2.821434 11.089421 4.978975 9.734253 1.784594 1.779552 0.000000 7.347628 6.237343 5.850493 5.739695 9.614542 2.180503 7.228022 4.532942 8.281647 3.284123 7.783024 4.900515 10.009119 2.881562 9.198684 4.205413 10.779690 1.106616 6.005066 7.349940 8.122394 3.549468 11.088423 2.822468 9.733011 4.979769 10.539936 11.518747 11.377118 0.000000 5.900436 6.303379 4.832233 5.047730 8.608326 2.179622 6.136366 4.098148 7.343231 2.665981 6.489733 4.912353 8.833975 3.479341 7.900851 4.640658 9.893001 1.103413 4.494025 7.179366 7.369257 2.434346 9.893361 3.834109 8.344995 5.616743 9.794259 10.542730 10.540708 1.784598 0.000000 7.353453 6.237017 5.854790 5.742777 9.619246 2.180457 7.232791 4.534836 8.286027 3.286615 7.788487 4.900504 10.014359 2.878686 9.204250 4.203462 10.784125 1.106588 6.011581 7.350361 8.126111 3.553667 11.093776 2.817253 9.738855 4.976834 10.543501 11.385219 11.520156 1.779553 1.784630 0.000000 2.037043 7.976487 3.928263 5.159931 6.219041 5.779591 4.152905 5.516276 5.553016 4.839489 3.353710 6.944537 5.690165 7.140944 4.360540 7.626989 7.736600 5.697377 1.101898 7.984457 6.275269 3.752216 6.514770 7.960082 4.295506 8.715589 8.171747 8.221812 8.220064 6.317423 4.730354 6.324544 0.000000 2.131528 6.457114 2.592059 3.714722 5.426602 4.592559 3.123713 4.047207 4.513438 3.513637 2.862103 5.453849 5.251753 5.852399 4.149152 6.199307 6.885387 4.833562 1.103057 6.497026 5.055707 2.521397 6.222417 6.748820 4.477814 7.268038 7.145916 7.557448 7.341315 5.371603 4.068978 5.666922 1.817907 0.000000 2.131527 6.457793 2.593041 3.715774 5.429601 4.590923 3.125859 4.047201 4.516202 3.512389 2.863874 5.454034 5.254394 5.851361 4.151203 6.199003 6.888761 4.831119 1.103071 6.497923 5.058432 2.519395 6.225077 6.747596 4.479340 7.267909 7.148771 7.347131 7.559108 5.659031 4.064256 5.376300 1.817814 1.792575 0.000000 6.458353 2.131522 3.716073 2.593230 4.591269 5.429168 4.047633 3.125725 3.512717 4.515927 5.454538 2.863586 5.851831 5.253908 6.199529 4.150750 4.831197 6.888210 6.498251 1.103051 2.519509 5.058229 6.748057 6.224529 7.268479 4.478884 4.065456 5.662708 5.371506 7.344560 7.149033 7.559660 7.586451 6.008809 6.271538 0.000000 6.456570 2.131532 3.714460 2.591905 4.592223 5.427051 4.046796 3.123866 3.513320 4.513734 5.453365 2.862398 5.851938 5.252250 6.198800 4.149609 4.833493 6.885955 6.496703 1.103075 2.521292 5.055929 6.748367 6.222975 7.267485 4.478267 4.067772 5.376421 5.663270 7.556917 7.145663 7.343908 7.585037 6.269006 6.008344 1.792572 0.000000 7.976497 2.037044 5.159950 3.928281 5.779603 6.219045 5.516289 4.152913 4.839501 5.553023 6.944549 3.353712 7.140955 5.690165 7.627003 4.360538 5.697392 7.736604 7.984458 1.101899 3.752228 6.275276 7.960092 6.514769 8.715601 4.295501 4.730360 6.321873 6.320144 8.221157 8.171746 8.220735 9.076339 7.585393 7.586093 1.817862 1.817859 0.000000 C16H18N2O2 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 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,9,10,5,6,7,8,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:38OON2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s4;s5s7;s6s8;s1s7;s2s8;s5;s6;s11s13;s12s14;s5;s6;s1;s2;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5124503 0.2010608 0.1449363 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= 12246 NPrTT= 62602 LenC2= 10646 LenP2D= 33711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.89D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 231 231 231 231 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -878.929616632989 -879.028659322170 -0.099042689180 -879.093663249756 -0.065003927587 -878.480291154519 0.613372095238 -879.178777679328 -0.698486524809 -879.223941327352 -0.045163648025 -879.230251406519 -0.006310079167 -879.230660751330 -0.000409344811 -879.230709218820 -0.000048467490 -879.230715947249 -0.000006728429 -879.231057986623 -0.000342039374 -879.231058179768 -0.000000193145 -879.231058178998 0.000000000770 -879.231058271807 -0.000000092808 -879.231058311163 -0.000000039356 -879.231058312024 -0.000000000862 -879.231058312129 -0.000000000105 -879.231058312207 -0.000000000078 -879.231058312 18 8.749154875961e+02 -4.965906712675e+03 1.753014250255e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729707. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 2.03D+03 3.99D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 3.90D+02 3.90D+00. 114 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 2.13D+00 2.56D-01. 114 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.02D-03 3.85D-03. 81 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.01D-07 2.21D-05. 14 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.33D-11 3.40D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 2.31D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 553 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.848 7.041 244.288 0.020 0.013 93.748 860.913 120.096 526.054 0.100 0.091 148.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3064.600S 2018-04-24T04:24:50.000+02:00 -18.79567 -18.79567 -14.02891 -14.02881 -9.97279 -9.97278 -9.94220 -9.94220 -9.93712 -9.93712 -9.91542 -9.91542 -9.90943 -9.90943 -9.90547 -9.90547 -9.90207 -9.90207 -9.89347 -9.89347 -0.96934 -0.96867 -0.93075 -0.79094 -0.77651 -0.73304 -0.70609 -0.70228 -0.67056 -0.65100 -0.64977 -0.62800 -0.60366 -0.58972 -0.56206 -0.54191 -0.51557 -0.50535 -0.47892 -0.46404 -0.45110 -0.43978 -0.42432 -0.40937 -0.40758 -0.40576 -0.39697 -0.38692 -0.38193 -0.37667 -0.37589 -0.37476 -0.37397 -0.36401 -0.34677 -0.34337 -0.34066 -0.33642 -0.32821 -0.31777 -0.31729 -0.30893 -0.29775 -0.27886 -0.27268 -0.27163 -0.26948 -0.24632 -0.21202 -0.19833 -0.17958 -0.17327 -0.10793 -0.03339 -0.02942 -0.02148 -0.00168 0.03654 0.04297 0.06633 0.09693 0.09758 0.09838 0.10122 0.11229 0.11643 0.11837 0.13907 0.14376 0.15065 0.15103 0.15418 0.15817 0.16220 0.17036 0.17113 0.17146 0.18260 0.18743 0.18813 0.19051 0.19209 0.19436 0.19829 0.20871 0.21662 0.22378 0.23106 0.23627 0.23832 0.24864 0.25203 0.25670 0.26692 0.27322 0.27745 0.28173 0.29139 0.29595 0.29843 0.31069 0.31678 0.32577 0.32921 0.33258 0.33930 0.34576 0.34849 0.35773 0.36256 0.37698 0.37782 0.38532 0.38553 0.38560 0.39901 0.40350 0.41462 0.41577 0.41643 0.42089 0.42337 0.42385 0.42536 0.42546 0.44592 0.45362 0.45681 0.45977 0.47404 0.51163 0.51639 0.52430 0.52681 0.53085 0.53980 0.59618 0.60085 0.62285 0.62745 0.62991 0.63502 0.65097 0.65191 0.66166 0.66857 0.70981 0.71019 0.76972 0.77096 0.78535 0.79762 0.80184 0.81848 0.82577 0.82936 0.87794 0.89815 0.89893 0.90708 0.94936 0.95096 0.97069 0.97747 1.00285 1.00761 1.03002 1.03992 1.06154 1.06303 1.06474 1.06899 1.07279 1.08343 1.09601 1.11021 1.11939 1.13152 1.14749 1.14916 1.16284 1.17058 1.17476 1.18990 1.26302 1.27261 1.27568 1.29623 1.33632 1.41598 1.45717 1.45741 1.51296 1.59943 1.77731 1.79409 22.27563 22.28444 22.51804 22.52553 22.54944 22.56863 22.58527 22.58840 22.63074 22.63119 22.66216 22.66650 22.70411 22.70679 22.79263 22.79470 31.50021 31.62825 41.54958 41.55635 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 32 33 34 35 36 37 38 O O N N C C C C 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 H H -0.264537 -0.264538 -0.123305 -0.123306 0.497522 0.497522 0.060615 0.060616 -0.494292 -0.494293 0.201505 0.201507 -0.345557 -0.345560 -0.340359 -0.340358 -0.809021 -0.809022 -0.501377 -0.501376 0.262136 0.262136 0.233741 0.233742 0.252862 0.252861 0.225033 0.229341 0.229422 0.229446 0.225033 0.229317 0.218489 0.233899 0.233883 0.233861 0.233922 0.218489 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 16 17 18 19 20 O O N N C C C C C C C C C C C C C C C C -0.264537 -0.264538 -0.123305 -0.123306 0.497522 0.497522 0.060615 0.060616 -0.232156 -0.232156 0.201505 0.201507 -0.111816 -0.111818 -0.087497 -0.087496 -0.125225 -0.125226 0.184895 0.184895 0.00000 -2.65734285e-06 9.34093548e-06 1.32469642e-03 4.00847830e+02 7.04115641e+00 2.44287689e+02 1.98657100e-02 1.30841716e-02 9.37481975e+01 -9.4297 -0.0006 0.0002 0.0007 2.0656 4.5182 8.9932 42.6879 52.7929 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9932 42.6879 52.6704 55.7399 69.1940 74.7231 78.9355 129.8707 138.6192 151.0946 161.0372 165.8415 201.9107 240.9515 248.6348 268.2712 272.7792 274.9515 326.9474 339.2582 344.5186 350.7213 380.4796 429.7892 448.3513 471.5069 499.6181 530.4437 542.3683 556.9808 585.8333 599.2212 633.6245 697.1200 717.6091 723.0271 725.2459 744.4015 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