Gaussian 09 GINC-KIMIK2032 CBGUSER 000272022 EM64L-G09RevD.01 15-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 212.11799999999988 0 1 AuxInfo=1/0/N:12,16,11,7,10,15,8,9,14,13,6,5,1,2,3,4/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,13.1,16.1/rA:28O1OOO1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5s7;s1s7;s9;s10;s10;s3s4s8;s2s11;s6s14;s12s15;s7;s7;s8;s11;s12;s5;s5;s16;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15862.inp" -scrdir="/scratch/" chk=000272022.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 000272022 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 10 10 11 11 12 12 14 15 16 9 14 27 13 28 13 8 22 23 15 25 26 8 9 17 18 13 19 10 11 12 14 20 16 21 15 16 24 1.2159 1.3835 0.9889 1.3732 0.9947 1.2063 1.4768 1.0152 1.0173 1.4 1.0136 1.0078 1.5361 1.5174 1.1119 1.1156 1.5396 1.1336 1.4871 1.4134 1.3973 1.3838 1.0934 1.3987 1.091 1.4332 1.4053 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 13 8 8 22 15 15 25 8 8 8 9 9 17 5 5 5 7 7 13 1 1 7 9 9 11 10 10 14 10 10 16 3 3 4 2 2 11 6 6 14 12 12 15 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 27 28 22 23 23 25 26 26 9 17 18 17 18 18 7 13 19 13 19 19 7 10 10 11 12 12 14 20 20 16 21 21 4 8 8 11 15 15 14 16 16 15 24 24 111.2182 113.1145 112.3388 111.3393 108.4829 116.5275 117.5118 113.9351 111.9851 110.6301 108.9617 110.2357 108.9863 105.8328 110.1419 111.7768 108.641 109.0455 109.4216 107.7594 120.7686 121.626 117.5978 116.8883 123.5655 119.5445 119.3934 119.0204 121.5849 121.0699 120.6186 118.3111 120.2921 109.2333 130.4223 123.6648 114.5189 121.8094 120.1087 122.0766 117.6747 120.4927 119.6219 119.8799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 28 28 22 22 22 23 23 23 25 25 26 26 9 9 9 17 17 17 18 18 18 8 8 17 17 18 18 5 5 7 7 19 19 1 1 7 7 9 9 12 12 9 9 11 11 10 10 20 20 10 10 21 21 2 2 11 11 6 6 14 14 2 2 3 3 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 13 13 8 8 8 8 8 8 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 11 15 4 8 7 13 19 7 13 19 14 16 14 16 5 13 19 5 13 19 5 13 19 1 10 1 10 1 10 3 4 3 4 3 4 11 12 11 12 14 20 14 20 16 21 16 21 2 15 2 15 15 24 15 24 6 16 6 16 12 24 12 24 2.3733 -178.5598 -3.5441 178.82 -65.1582 56.2286 175.0062 172.9371 -65.6761 53.1015 -16.8914 167.5113 -157.3572 27.0456 -152.4456 84.5529 -33.0841 84.1491 -38.8523 -156.4894 -31.8019 -154.8033 87.5596 3.4917 -177.4969 127.1188 -53.8699 -117.1378 61.8736 77.7506 -99.5677 -160.2306 22.451 -41.549 141.1326 5.1278 -174.3866 -173.8745 6.6111 179.9199 -0.4819 -0.5452 179.053 -179.9964 0.2567 0.5014 -179.2455 178.637 -0.364 -0.9505 -179.9515 0.4666 179.6103 -179.7808 -0.6371 6.4201 -177.7921 -174.4938 1.294 174.3705 -4.771 -1.329 179.5295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6370 LenP2D= 21168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.38D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00281 0.00609 0.00670 0.00908 0.01191 0.01670 0.01688 0.01813 0.01850 0.01865 0.01991 0.02037 0.02062 0.02091 0.02100 0.02118 0.02163 0.02849 0.03265 0.04031 0.04225 0.04700 0.05224 0.05468 0.06377 0.09270 0.12703 0.15260 0.15958 0.16000 0.16000 0.16008 0.16020 0.16045 0.16133 0.16220 0.17240 0.18794 0.22163 0.22427 0.23222 0.23427 0.23981 0.24722 0.24991 0.25004 0.25115 0.25283 0.26152 0.28974 0.30079 0.30409 0.31711 0.31968 0.32424 0.33211 0.34436 0.34704 0.35072 0.35288 0.39140 0.41103 0.43694 0.44254 0.44676 0.44955 0.45425 0.45510 0.46440 0.46996 0.48074 0.48421 0.49165 0.49706 0.50816 0.83812 0.99904 RFO step: Lambda=-2.57533700D-08. 1 2 0.00122743 0.00000085 0.00000071 0.00000054 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 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 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 2.40905 2.67235 1.86637 2.64885 1.88172 2.36729 2.79906 1.94006 1.93768 2.61322 1.92300 1.91878 2.90255 2.89582 2.09539 2.08965 2.90326 2.08111 2.80251 2.69727 2.68670 2.63382 2.07449 2.65753 2.06848 2.71065 2.68757 2.07152 1.93799 1.90512 1.98201 1.98247 1.95691 2.07383 2.11763 2.09171 1.95917 1.91406 1.88380 1.90170 1.93017 1.87294 1.91907 1.92579 1.89560 1.92841 1.91655 1.87769 2.09011 2.11702 2.07605 2.06376 2.15110 2.06832 2.10324 2.05156 2.12838 2.11092 2.09797 2.07429 2.13164 1.93969 2.20646 2.17417 1.99096 2.11806 2.06854 2.15642 2.05822 2.10760 2.09802 2.07756 -0.00768 3.13305 -0.05609 -3.09287 -1.07422 1.05724 3.11144 2.94537 -1.20635 0.84785 -0.00086 3.13970 -3.13731 0.00324 -3.01256 1.14072 -0.92777 1.15411 -0.97580 -3.04429 -0.88101 -3.01092 1.20377 -0.03800 3.10435 2.08559 -1.05524 -2.14296 0.99939 1.51660 -1.51466 -2.64063 0.61129 -0.54860 2.70332 -0.01280 3.13253 3.12802 -0.00983 -3.13710 0.00111 0.00093 3.13915 3.13743 -0.00261 -0.00042 -3.14046 3.13988 -0.00079 0.00182 -3.13885 -0.00025 -3.14056 3.13981 -0.00050 -0.00003 -3.14065 3.14072 0.00011 -3.14015 0.00017 0.00041 3.14073 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00004 0.00003 0.00004 0.00003 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00014 0.00001 0.00003 0.00002 0.00004 0.00004 0.00013 0.00006 0.00006 0.00001 -0.00001 0.00005 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00004 0.00014 -0.00005 -0.00014 -0.00006 0.00004 0.00001 -0.00006 -0.00003 -0.00005 0.00007 -0.00015 0.00017 -0.00001 -0.00005 -0.00004 -0.00001 0.00001 0.00000 0.00009 -0.00001 0.00003 -0.00002 0.00004 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00006 0.00011 -0.00005 -0.00001 -0.00003 0.00004 0.00004 -0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00026 -0.00020 -0.00008 -0.00008 -0.00038 -0.00043 -0.00035 -0.00012 -0.00017 -0.00008 -0.00009 -0.00009 0.00032 0.00033 -0.00040 -0.00033 -0.00044 -0.00016 -0.00008 -0.00020 -0.00015 -0.00008 -0.00020 -0.00088 -0.00089 -0.00106 -0.00108 -0.00107 -0.00108 0.00090 0.00089 0.00081 0.00081 0.00087 0.00087 0.00021 0.00025 0.00023 0.00027 0.00010 0.00004 0.00007 0.00000 -0.00005 0.00000 -0.00002 0.00004 -0.00002 -0.00009 0.00004 -0.00002 -0.00002 0.00004 -0.00007 -0.00002 0.00000 -0.00001 0.00005 0.00005 0.00000 -0.00006 0.00000 -0.00005 -0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 0.00002 -0.00005 0.00000 0.00003 0.00011 0.00008 0.00004 -0.00003 0.00000 -0.00003 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00002 -0.00003 -0.00010 0.00004 -0.00001 0.00004 -0.00001 -0.00003 0.00009 0.00002 0.00002 -0.00001 -0.00002 -0.00011 -0.00010 -0.00004 -0.00004 0.00009 0.00004 0.00004 -0.00003 -0.00004 0.00007 -0.00001 0.00000 0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00010 -0.00004 -0.00006 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00005 -0.00004 0.00000 0.00004 -0.00014 -0.00004 -0.00022 -0.00020 -0.00002 0.00001 0.00002 0.00005 0.00008 0.00008 -0.00018 -0.00012 0.00056 0.00061 0.00020 0.00025 0.00012 0.00014 0.00019 0.00006 0.00025 0.00030 0.00016 -0.00060 -0.00057 -0.00052 -0.00049 -0.00068 -0.00064 0.00061 0.00061 0.00053 0.00053 0.00065 0.00066 0.00004 0.00009 0.00001 0.00005 -0.00007 0.00004 -0.00011 -0.00001 0.00008 0.00004 0.00012 0.00008 0.00013 0.00003 0.00002 -0.00008 -0.00006 -0.00012 -0.00001 -0.00008 0.00000 -0.00005 0.00009 0.00004 -0.00008 -0.00002 -0.00003 0.00004 -0.00002 -0.00002 -0.00001 -0.00014 -0.00002 0.00003 -0.00002 0.00003 0.00006 0.00008 0.00006 0.00009 0.00013 0.00006 0.00009 -0.00004 0.00001 -0.00004 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00006 0.00010 -0.00015 -0.00010 -0.00006 0.00009 0.00000 -0.00009 0.00005 -0.00003 0.00009 -0.00016 0.00015 -0.00012 -0.00015 -0.00007 -0.00005 0.00010 0.00004 0.00013 -0.00004 -0.00001 0.00005 0.00002 -0.00003 0.00000 -0.00005 0.00005 0.00000 0.00003 -0.00003 0.00000 0.00004 0.00007 -0.00011 -0.00001 -0.00002 0.00004 0.00002 -0.00003 0.00001 -0.00003 0.00000 0.00003 -0.00039 -0.00024 -0.00030 -0.00029 -0.00040 -0.00042 -0.00033 -0.00008 -0.00009 0.00000 -0.00027 -0.00021 0.00088 0.00094 -0.00019 -0.00007 -0.00032 -0.00001 0.00011 -0.00014 0.00009 0.00021 -0.00004 -0.00148 -0.00146 -0.00159 -0.00157 -0.00174 -0.00172 0.00151 0.00150 0.00134 0.00134 0.00153 0.00152 0.00026 0.00034 0.00024 0.00032 0.00004 0.00008 -0.00004 0.00000 0.00002 0.00004 0.00011 0.00012 0.00010 -0.00006 0.00006 -0.00010 -0.00007 -0.00008 -0.00009 -0.00009 0.00000 -0.00006 0.00015 0.00009 -0.00008 -0.00008 -0.00003 -0.00002 2.40903 2.67233 1.86637 2.64871 1.88170 2.36732 2.79904 1.94008 1.93774 2.61330 1.92305 1.91886 2.90268 2.89589 2.09548 2.08961 2.90326 2.08107 2.80253 2.69730 2.68672 2.63380 2.07449 2.65750 2.06848 2.71063 2.68756 2.07152 1.93804 1.90523 1.98186 1.98237 1.95684 2.07391 2.11763 2.09162 1.95923 1.91404 1.88390 1.90155 1.93032 1.87282 1.91892 1.92572 1.89556 1.92851 1.91659 1.87783 2.09007 2.11701 2.07610 2.06378 2.15107 2.06832 2.10320 2.05161 2.12838 2.11095 2.09794 2.07429 2.13168 1.93976 2.20635 2.17416 1.99093 2.11809 2.06855 2.15639 2.05824 2.10757 2.09802 2.07759 -0.00807 3.13281 -0.05639 -3.09316 -1.07463 1.05682 3.11111 2.94530 -1.20644 0.84785 -0.00113 3.13949 -3.13643 0.00418 -3.01275 1.14065 -0.92809 1.15410 -0.97569 -3.04443 -0.88092 -3.01070 1.20374 -0.03948 3.10289 2.08401 -1.05681 -2.14471 0.99766 1.51811 -1.51316 -2.63929 0.61263 -0.54707 2.70484 -0.01254 3.13287 3.12826 -0.00951 -3.13707 0.00119 0.00089 3.13915 3.13745 -0.00257 -0.00032 -3.14034 3.13998 -0.00085 0.00188 -3.13895 -0.00032 -3.14064 3.13972 -0.00059 -0.00003 -3.14070 3.14087 0.00020 -3.14024 0.00009 0.00038 3.14072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.005393 0.001227 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.765808e-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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 10 10 11 11 12 12 14 15 16 9 14 27 13 28 13 8 22 23 15 25 26 8 9 17 18 13 19 10 11 12 14 20 16 21 15 16 24 1.2748 1.4141 0.9876 1.4017 0.9958 1.2527 1.4812 1.0266 1.0254 1.3829 1.0176 1.0154 1.536 1.5324 1.1088 1.1058 1.5363 1.1013 1.483 1.4273 1.4217 1.3938 1.0978 1.4063 1.0946 1.4344 1.4222 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 13 8 8 22 15 15 25 8 8 8 9 9 17 5 5 5 7 7 13 1 1 7 9 9 11 10 10 14 10 10 16 3 3 4 2 2 11 6 6 14 12 12 15 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 27 28 22 23 23 25 26 26 9 17 18 17 18 18 7 13 19 13 19 19 7 10 10 11 12 12 14 20 20 16 21 21 4 8 8 11 15 15 14 16 16 15 24 24 111.0385 109.1555 113.5609 113.5871 112.1224 118.8216 121.3315 119.8463 112.2524 109.6678 107.934 108.9597 110.5908 107.3115 109.9548 110.3396 108.6101 110.4898 109.8103 107.5839 119.7547 121.2961 118.9491 118.2448 123.2489 118.506 120.5069 117.5458 121.9471 120.947 120.2048 118.8482 122.1339 111.1361 126.4207 124.5709 114.0733 121.3557 118.5185 123.5539 117.9276 120.7569 120.2078 119.0353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 28 28 22 22 22 23 23 23 25 25 26 26 9 9 9 17 17 17 18 18 18 8 8 17 17 18 18 5 5 7 7 19 19 1 1 7 7 9 9 12 12 9 9 11 11 10 10 20 20 10 10 21 21 2 2 11 11 6 6 14 2 2 3 3 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 14 14 13 13 8 8 8 8 8 8 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 11 15 4 8 7 13 19 7 13 19 14 16 14 16 5 13 19 5 13 19 5 13 19 1 10 1 10 1 10 3 4 3 4 3 4 11 12 11 12 14 20 14 20 16 21 16 21 2 15 2 15 15 24 15 24 6 16 6 16 12 24 12 -0.4399 179.5104 -3.2137 -177.2082 -61.5484 60.5755 178.2723 168.7575 -69.1186 48.5783 -0.0493 179.8913 -179.7548 0.1859 -172.6068 65.3585 -53.1574 66.1256 -55.9092 -174.425 -50.4782 -172.513 68.9712 -2.1774 177.8661 119.4957 -60.4608 -122.7828 57.2607 86.895 -86.7839 -151.2968 35.0243 -31.4322 154.8889 -0.7332 179.4809 179.2226 -0.5633 -179.7427 0.0636 0.0536 179.8599 179.7612 -0.1497 -0.0242 -179.9351 179.9018 -0.0451 0.1041 -179.8427 -0.0142 -179.9407 179.8979 -0.0286 -0.0019 -179.9459 179.9502 0.0062 -179.9175 0.0098 0.0235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.11799999999988 AuxInfo=1/0/N:12,16,11,7,10,15,8,9,14,13,6,5,1,2,3,4/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,13.1,16.1/rA:28O1OOO1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5s7;s1s7;s9;s10;s10;s3s4s8;s2s11;s6s14;s12s15;s7;s7;s8;s11;s12;s5;s5;s16;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.081000 0.000000 3.943153 8.849694 0.000000 3.806596 7.917049 2.238730 0.000000 4.104510 8.609351 3.042656 3.372995 0.000000 6.398939 2.713564 9.799256 8.414453 8.978304 0.000000 2.380848 6.250418 3.680826 2.907922 2.470330 6.601631 0.000000 2.741859 7.440613 2.376728 2.496729 1.476761 8.067021 1.536060 0.000000 1.215880 4.911326 4.244963 3.574222 3.766540 5.714511 1.517375 2.531212 0.000000 2.363521 3.710456 5.644913 4.608129 4.996884 4.229629 2.569965 3.905443 1.487131 0.000000 2.774944 2.439499 6.509768 5.650126 6.188773 3.727219 3.843556 5.001514 2.471895 1.413357 0.000000 3.636007 4.161905 6.374862 4.989232 5.327015 3.725093 2.971598 4.490834 2.541965 1.397256 2.428470 0.000000 3.285263 7.938448 1.373225 1.206267 2.497594 8.629142 2.504612 1.539551 3.240780 4.541686 5.562455 5.116208 0.000000 4.157522 1.383460 7.824361 6.773741 7.381557 2.455008 4.982370 6.266787 3.749207 2.414982 1.383759 2.781537 6.811183 0.000000 5.035329 2.369330 8.405452 7.075677 7.637082 1.399980 5.233357 6.681526 4.318896 2.832918 2.461615 2.434306 7.244559 1.433205 0.000000 4.796520 3.652306 7.731743 6.252548 6.696025 2.454430 4.368903 5.888653 3.819854 2.434312 2.816221 1.398696 6.472069 2.428924 1.405261 0.000000 3.140997 6.472886 3.945568 2.529265 2.940528 6.506346 1.111910 2.190746 2.169311 2.813662 4.172667 2.811039 2.597675 5.151341 5.180347 4.149805 0.000000 3.077526 6.435290 4.521346 3.896865 2.518525 6.540331 1.115551 2.171987 2.155991 2.853051 4.134385 2.986136 3.431304 5.142147 5.242346 4.297181 1.776973 0.000000 2.346901 7.305824 2.493251 3.266225 2.129825 8.268808 2.191494 1.133632 2.599548 4.064943 4.917046 4.923349 2.172564 6.258511 6.883525 6.284231 3.094875 2.708858 0.000000 2.433550 2.732251 6.291999 5.755976 6.307497 4.618663 4.148141 5.031754 2.642419 2.166187 1.093369 3.412806 5.540286 2.166818 3.460330 3.909382 4.644601 4.548775 4.723285 0.000000 3.995941 5.252025 6.079280 4.579160 4.744546 4.593455 2.621075 4.127107 2.791326 2.166853 3.423954 1.090951 4.753328 3.872378 3.409879 2.143333 2.207330 2.521366 4.772129 4.320771 0.000000 4.733078 8.984809 3.426604 3.273549 1.015202 9.092843 2.746488 2.085930 4.208282 5.288922 6.586795 5.382867 2.712288 7.694273 7.784696 6.712605 2.833969 2.768709 2.999286 6.836071 4.633520 0.000000 4.644661 9.391847 2.834142 3.764692 1.017276 9.914573 3.366671 2.075812 4.524834 5.852167 6.965045 6.287947 2.770026 8.213540 8.559001 7.667588 3.860884 3.483567 2.389648 6.964863 5.743985 1.649329 0.000000 5.752555 4.529386 8.400548 6.779756 7.170579 2.703106 4.988431 6.519364 4.694560 3.413667 3.904100 2.155064 7.085593 3.423855 2.163729 1.087959 4.612908 4.808506 7.036173 4.997174 2.453906 7.053526 8.172814 0.000000 6.752617 2.326696 10.287604 8.978429 9.667111 1.013592 7.258271 8.667748 6.220931 4.767283 3.989709 4.494474 9.181911 2.611737 2.062729 3.332177 7.220801 7.269433 8.777248 4.712237 5.439744 9.843290 10.569999 3.686722 0.000000 7.074711 3.662761 10.256937 8.710210 9.364810 1.007769 7.018565 8.521193 6.286957 4.807951 4.512137 4.055153 9.026224 3.325806 2.068570 2.672503 6.781260 6.937062 8.836694 5.465315 4.761051 9.375022 10.332288 2.522176 1.694635 0.000000 4.820948 0.988864 8.629162 7.911285 8.602132 3.698283 6.333765 7.372205 4.891589 3.920149 2.519287 4.655961 7.844771 1.970296 3.226586 4.391550 6.673301 6.592440 7.100396 2.388130 5.736426 9.069703 9.308455 5.348207 3.286099 4.649546 0.000000 4.605479 9.335866 0.994688 2.376312 3.933605 10.311894 4.452622 3.281134 4.936304 6.259986 7.071339 6.968151 1.986856 8.351729 8.935188 8.282984 4.550137 5.365196 3.447261 6.834967 6.680439 4.170474 3.699263 8.936310 10.769119 10.738443 9.103313 0.000000 1.3573838 0.2136988 0.2023781 -13.98623 -10.02683 -9.97544 -9.96854 -9.95861 -9.94373 -9.90673 -9.90589 -9.90552 -9.90402 -9.89681 -1.03222 -0.98813 -0.96968 -0.94451 -0.85243 -0.82342 -0.77785 -0.70346 -0.68467 -0.67728 -0.62656 -0.58752 -0.57237 -0.53796 -0.51184 -0.48235 -0.47769 -0.47349 -0.46401 -0.44128 -0.42571 -0.40898 -0.40801 -0.40146 -0.39301 -0.38745 -0.37778 -0.36819 -0.35199 -0.34904 -0.33513 -0.32568 -0.31561 -0.31293 -0.30522 -0.30491 -0.27613 -0.27522 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22.79998 31.48523 31.48721 41.45664 41.51473 41.54060 41.57107 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 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 -18.80196 -18.80114 -18.76333 -18.74300 -14.01546 -13.98623 -10.02683 -9.97544 -9.96854 -9.95861 -9.94373 -9.90673 -9.90589 -9.90552 -9.90402 -9.89681 -1.03222 -0.98813 -0.96968 -0.94451 -0.85243 -0.82342 -0.77785 -0.70346 -0.68467 -0.67728 -0.62656 -0.58752 -0.57237 -0.53796 -0.51184 -0.48235 -0.47769 -0.47349 -0.46401 -0.44128 -0.42571 -0.40898 -0.40801 -0.40146 -0.39301 -0.38745 -0.37778 -0.36819 -0.35199 -0.34904 -0.33513 -0.32568 -0.31561 -0.31293 -0.30522 -0.30491 -0.27613 -0.27522 -0.24414 -0.21515 -0.19809 -0.18975 -0.17990 -0.07247 -0.04072 -0.03051 0.01761 0.02348 0.03972 0.06736 0.07521 0.09004 0.10787 0.12057 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 1.13242 0.85925 0.96935 0.84731 1.31920 1.09915 0.99379 0.42307 0.23805 0.32944 1.13223 0.85953 0.94110 0.89507 1.16295 1.05744 1.25704 0.40969 0.27854 0.47017 1.13230 0.85944 0.95015 0.87355 1.13051 1.14363 1.19451 0.35333 0.37193 0.40534 1.13245 0.85923 0.97392 0.82645 1.18308 1.13603 1.09479 0.40033 0.40106 0.20414 1.15940 0.83097 0.84526 0.79268 0.99152 0.96787 1.10104 0.24474 0.23868 0.37396 1.15914 0.83124 0.82514 0.77298 0.95186 1.05293 1.12754 0.19343 0.28128 0.42762 1.17421 0.81410 0.72012 0.68050 0.86062 0.90720 0.93468 0.08910 0.20263 0.18453 1.17434 0.81407 0.72655 0.61874 0.85171 0.84961 0.89428 0.06102 0.04711 0.18623 1.17454 0.81372 0.79139 0.30983 0.94026 0.85505 0.70560 0.03751 0.08421 0.16537 1.17429 0.81385 0.75041 0.44121 0.90277 0.89795 0.83724 -0.09760 -0.19797 0.11819 1.17427 0.81401 0.74201 0.56632 0.91101 0.91953 0.82396 0.11604 0.23966 0.24847 1.17434 0.81399 0.74996 0.55924 0.93288 0.90016 0.79999 0.07863 0.14786 0.20409 1.17465 0.81388 0.81172 0.23387 0.77013 0.76502 0.91445 0.11474 0.14993 0.09458 1.17434 0.81392 0.76777 0.30059 0.87991 0.83511 0.85313 0.01150 -0.00514 0.16168 1.17438 0.81401 0.76744 0.33005 0.84491 0.90738 0.82370 -0.04463 -0.03857 0.17321 1.17428 0.81409 0.74390 0.52652 0.91804 0.89669 0.83615 0.07926 0.15049 0.24248 0.50420 0.24740 0.50062 0.22829 0.49561 0.21610 0.50832 0.22079 0.51982 0.23946 0.50933 0.22750 0.50609 0.20664 0.51827 0.24925 0.49403 0.17923 0.50368 0.20227 0.47940 0.15082 0.47200 0.15551 -1.8562 0.8326 -1.3686 2.4519 -64.8505 -84.9577 -98.7459 2.0830 1.4966 -6.2477 18.0009 -2.1063 -15.8945 2.0830 1.4966 -6.2477 7.0863 -21.9311 33.0195 -14.1542 -7.1224 -55.3102 -20.4904 -9.9025 -7.3521 31.5627 -4331.6431 -617.3103 -462.5030 -89.8514 187.9842 39.1297 4.0327 149.0841 36.0566 -864.3441 -962.6635 -165.8287 -34.3976 -31.7616 -19.0132 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 0 212.11799999999988 AuxInfo=1/0/N:12,16,11,7,10,15,8,9,14,13,6,5,1,2,3,4/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,13.1,16.1/rA:28O1OOO1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5s7;s1s7;s9;s10;s10;s3s4s8;s2s11;s6s14;s12s15;s7;s7;s8;s11;s12;s5;s5;s16;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.167717 0.000000 3.518375 8.597475 0.000000 3.372061 7.693040 2.324233 0.000000 4.229861 8.786738 3.158762 3.255696 0.000000 6.441094 2.672568 9.708233 8.422429 9.066999 0.000000 2.431553 6.348234 3.705771 2.941170 2.471031 6.655092 0.000000 2.765124 7.528850 2.424492 2.492978 1.481199 8.111600 1.535963 0.000000 1.274816 4.983810 4.066165 3.381435 3.839271 5.727773 1.532404 2.547565 0.000000 2.405971 3.776634 5.514826 4.527357 5.060728 4.246523 2.597624 3.925759 1.483027 0.000000 2.825758 2.485789 6.252296 5.401448 6.311879 3.706358 3.893878 5.043660 2.498027 1.427335 0.000000 3.707399 4.224298 6.443841 5.194914 5.348362 3.743947 3.008133 4.529155 2.555930 1.421740 2.448591 0.000000 2.902040 7.775116 1.401709 1.252717 2.477139 8.610982 2.524190 1.536338 3.069944 4.455089 5.366581 5.233589 0.000000 4.219328 1.414148 7.623147 6.614705 7.506740 2.421555 5.046645 6.322376 3.785918 2.449410 1.393758 2.813810 6.682344 0.000000 5.100926 2.390022 8.340813 7.108695 7.722225 1.382857 5.292067 6.734752 4.346927 2.864734 2.465907 2.458857 7.245757 1.434412 0.000000 4.866695 3.695820 7.794342 6.460415 6.730919 2.471645 4.414354 5.934307 3.838567 2.460770 2.826530 1.406302 6.589755 2.447675 1.422203 0.000000 3.137645 6.557291 4.094016 2.684443 2.771729 6.608923 1.108831 2.176032 2.163770 2.873434 4.205531 2.966650 2.732097 5.222006 5.294820 4.302433 0.000000 3.171727 6.576827 4.532607 3.979464 2.618156 6.601587 1.105793 2.151266 2.182416 2.875353 4.223931 2.936785 3.465378 5.233129 5.288060 4.277075 1.783817 0.000000 2.629207 7.542002 2.471293 3.295661 2.109000 8.345740 2.172216 1.101276 2.742325 4.152739 5.103350 4.927883 2.143692 6.424335 6.972018 6.299575 3.086499 2.541487 0.000000 2.452237 2.786808 5.879038 5.314105 6.446588 4.602996 4.183894 5.057281 2.657794 2.166018 1.097775 3.430890 5.200560 2.183315 3.471908 3.923851 4.623696 4.656822 4.969380 0.000000 4.067321 5.318129 6.285911 4.985292 4.711667 4.626094 2.647700 4.163119 2.801034 2.187541 3.447161 1.094594 5.007980 3.908343 3.441115 2.158991 2.439093 2.379741 4.699003 4.339631 0.000000 4.738459 9.042973 3.622509 3.135490 1.026633 9.128650 2.740678 2.112724 4.199551 5.288995 6.601602 5.398734 2.740835 7.723590 7.816744 6.738420 2.615813 2.947882 2.994898 6.833350 4.653202 0.000000 4.804543 9.599361 3.030036 3.714189 1.025378 10.013562 3.385904 2.112064 4.625962 5.935589 7.116728 6.319451 2.806470 8.362707 8.657759 7.709473 3.752563 3.536360 2.388596 7.142673 5.716590 1.702419 0.000000 5.839183 4.564805 8.573355 7.137805 7.196007 2.725489 5.049606 6.584363 4.727760 3.453271 3.922724 2.174996 7.310339 3.442430 2.176615 1.096201 4.812977 4.775522 7.022891 5.020040 2.486000 7.104385 8.198144 0.000000 6.794864 2.261342 10.155501 8.950579 9.767133 1.017605 7.318846 8.717243 6.243168 4.794631 3.974512 4.533190 9.134994 2.584725 2.074751 3.374306 7.331612 7.333031 8.881873 4.696914 5.491669 9.877761 10.684422 3.734333 0.000000 7.183658 3.685723 10.342486 8.958230 9.445877 1.015373 7.108628 8.612225 6.351865 4.876820 4.552728 4.109115 9.179115 3.356270 2.098457 2.715596 6.976245 6.960893 8.910575 5.514109 4.822704 9.437393 10.420989 2.544176 1.759246 0.000000 4.906023 0.987643 8.288825 7.566781 8.806975 3.657798 6.435885 7.464912 4.970810 3.985261 2.569519 4.718829 7.601134 1.994506 3.243417 4.432729 6.731619 6.762092 7.389654 2.454213 5.803447 9.130099 9.551305 5.383959 3.218215 4.671929 0.000000 4.066639 8.952461 0.995765 2.398441 3.980155 10.159553 4.443126 3.292468 4.688159 6.068651 6.703419 7.028374 1.967825 8.050745 8.817289 8.336198 4.672569 5.358927 3.441229 6.266962 6.917664 4.277909 3.837197 9.130451 10.564818 10.815437 8.596707 0.000000 1.3390099 0.2180815 0.1995954 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6361 LenP2D= 21125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.30D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 28 MxSgA2= 28. 1 Closed 1 0 1 -797.329866879036 -797.318225190351 0.011641688685 -797.590820028760 -0.272594838409 -797.558339500407 0.032480528353 -797.671896906319 -0.113557405912 -797.683275015350 -0.011378109030 -797.683812200595 -0.000537185245 -797.683952094920 -0.000139894326 -797.683968395322 -0.000016300402 -797.683884529536 0.000083865786 -797.683884417249 0.000000112288 -797.683884731657 -0.000000314408 -797.683884814056 -0.000000082399 -797.683884836142 -0.000000022087 -797.683884837288 -0.000000001146 -797.683884837334 -0.000000000046 -797.683884837354 -0.000000000020 -797.683884837344 0.000000000010 -797.683884837 18 7.947494995741e+02 -3.978551428763e+03 1.330552008402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.30272546e-01 3.27577292e-01 -5.38458822e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.021729509 -0.070607843 0.030547040 -0.015258369 -0.014129404 0.007153920 0.023689473 -0.016320742 0.016414405 -0.030735868 0.011398883 -0.065762663 0.000888057 -0.004259991 0.001780579 0.007368170 -0.011961418 -0.003905277 0.004304776 0.013421661 0.000416500 -0.009668434 -0.005064586 0.009556602 -0.024035689 0.060945269 -0.028762935 0.011195293 -0.009733243 0.005923650 -0.000344942 -0.000530186 -0.000369163 0.001662878 0.012198580 -0.006596727 0.015501169 -0.004557768 0.054557308 -0.002050677 0.010011810 -0.005786046 -0.007689328 0.000783295 0.005827955 0.002247009 0.003524309 -0.001821149 0.001382414 -0.002300830 0.001965321 0.002522357 -0.004873616 -0.001166121 -0.000168439 0.011399688 -0.015195153 0.002067372 -0.001840633 0.000803987 0.001709984 0.001153899 -0.000400140 -0.002439894 0.010459681 -0.008887204 0.008789377 -0.003058414 0.006724710 -0.002796592 0.004412212 -0.001907341 -0.003419227 -0.005985562 0.006196521 -0.002304644 0.011659477 -0.004925939 -0.001697866 0.000538642 -0.000639428 -0.002447866 0.003316829 -0.001743210 0.070607843 0.016946398 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -797.700645606843 -797.700688966187 -0.000043359344 -797.700688426037 0.000000540150 -797.700689245084 -0.000000819048 -797.700689320911 -0.000000075827 -797.700689340807 -0.000000019896 -797.700689341902 -0.000000001095 -797.700689342114 -0.000000000211 -797.700689342151 -0.000000000037 -797.700689342118 0.000000000033 -797.700689342 10 7.940138947814e+02 -3.969853863886e+03 1.326787747810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 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 -18.803345 -18.800189 -18.755235 -18.739676 -14.021783 -13.987006 -10.022733 -9.976776 -9.971386 -9.966151 -9.943997 -9.913274 -9.911680 -9.910493 -9.910007 -9.901668 -1.004631 -0.979001 -0.933367 -0.924321 -0.854656 -0.816947 -0.773654 -0.701205 -0.683097 -0.676471 -0.621909 -0.585328 -0.572441 -0.532096 -0.508876 -0.487476 -0.484471 -0.473571 -0.461541 -0.439503 -0.419919 -0.407711 -0.402639 -0.393193 -0.391106 -0.383788 -0.373469 -0.363955 -0.347800 -0.344651 -0.329279 -0.326833 -0.316105 -0.310100 -0.306740 -0.304422 -0.272768 -0.264013 -0.232771 -0.216593 -0.196686 -0.185403 -0.180475 -0.079241 -0.041109 -0.034428 0.013713 0.021129 0.044253 0.062630 0.072812 0.086590 0.106153 0.115642 0.119073 0.124985 0.129380 0.143018 0.148254 0.160438 0.168904 0.179772 0.185481 0.191533 0.201182 0.216187 0.220967 0.224907 0.239722 0.245105 0.268102 0.272164 0.273796 0.295716 0.301803 0.315031 0.322326 0.335402 0.341364 0.348191 0.355831 0.361784 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2.544034 2.761890 2.659278 2.753320 2.636072 2.932434 2.924873 2.831616 2.882041 2.925364 2.959390 2.995472 2.939215 2.862925 2.935825 2.817645 2.658871 2.857251 2.943544 2.855160 2.972486 2.948559 2.711218 2.712478 2.878047 2.781107 2.828044 2.816753 3.046229 3.442989 3.469228 3.053225 4.832358 5.180467 5.085281 5.121031 57.411059 57.402725 57.414953 57.406803 57.407021 57.399460 57.385368 57.392180 57.398428 57.381692 80.071256 80.072191 105.853675 105.845205 105.841881 105.843583 7.940138947814D+02 PT2038.900S 2018-03-15T03:58:47.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.211030 -0.463795 -0.414701 -0.211465 -0.546116 -0.623153 -0.567685 -0.223659 0.122517 0.359670 -0.555281 -0.361115 0.157037 0.207190 0.248114 -0.381904 0.248398 0.271092 0.288295 0.270890 0.240722 0.263176 0.287273 0.232476 0.326738 0.294047 0.369783 0.372486 0.00000 -13.98701 -10.02273 -9.97678 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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 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 -18.80335 -18.80019 -18.75524 -18.73968 -14.02178 -13.98701 -10.02273 -9.97678 -9.97139 -9.96615 -9.94400 -9.91327 -9.91168 -9.91049 -9.91001 -9.90167 -1.00463 -0.97900 -0.93337 -0.92432 -0.85466 -0.81695 -0.77365 -0.70120 -0.68310 -0.67647 -0.62191 -0.58533 -0.57244 -0.53210 -0.50888 -0.48748 -0.48447 -0.47357 -0.46154 -0.43950 -0.41992 -0.40771 -0.40264 -0.39319 -0.39111 -0.38379 -0.37347 -0.36395 -0.34780 -0.34465 -0.32928 -0.32683 -0.31610 -0.31010 -0.30674 -0.30442 -0.27277 -0.26401 -0.23277 -0.21659 -0.19669 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5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 1.13253 0.85917 0.97239 0.87524 1.30513 1.07782 0.98401 0.43245 0.25475 0.35618 1.13227 0.85951 0.94194 0.90257 1.15013 1.01123 1.30146 0.41698 0.24421 0.51811 1.13238 0.85936 0.95512 0.88939 1.15365 1.09559 1.19325 0.39827 0.31978 0.41886 1.13253 0.85916 0.97630 0.85012 1.13526 1.18810 1.05335 0.40346 0.42973 0.22410 1.15933 0.83110 0.83565 0.78398 0.98009 1.03101 1.05655 0.23515 0.35679 0.29710 1.15902 0.83140 0.81341 0.75421 0.95724 1.01323 1.18645 0.19566 0.23842 0.51962 1.17423 0.81411 0.72249 0.66469 0.85616 0.90565 0.93296 0.08967 0.19004 0.19351 1.17434 0.81407 0.73157 0.59446 0.84863 0.81700 0.93489 0.06648 0.01739 0.21204 1.17462 0.81374 0.78827 0.35799 0.92889 0.84729 0.68450 0.02170 0.07856 0.17553 1.17431 0.81389 0.74760 0.46718 0.89675 0.90012 0.82570 -0.10472 -0.26735 0.19904 1.17430 0.81402 0.74270 0.57374 0.90536 0.93728 0.79421 0.09969 0.23394 0.24587 1.17438 0.81400 0.75057 0.57411 0.92657 0.91774 0.76787 0.06177 0.13302 0.23177 1.17475 0.81387 0.81386 0.25087 0.74156 0.79381 0.86536 0.13025 0.12974 0.08450 1.17437 0.81393 0.76411 0.33418 0.87705 0.81839 0.85679 0.02597 -0.02139 0.19752 1.17440 0.81403 0.76845 0.32239 0.84299 0.92798 0.79846 -0.04774 -0.09765 0.16450 1.17430 0.81412 0.74237 0.53513 0.91125 0.90383 0.82309 0.10065 0.12627 0.26165 0.50466 0.25048 0.50599 0.23162 0.51147 0.21276 0.50576 0.22323 0.51795 0.23916 0.50042 0.22730 0.50005 0.21044 0.51456 0.26162 0.48516 0.16680 0.49450 0.19550 0.47977 0.14965 0.47401 0.15505 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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.249668 -0.478393 -0.415655 -0.252109 -0.566751 -0.668660 -0.543510 -0.210876 0.128908 0.347491 -0.521124 -0.351806 0.201434 0.159070 0.332201 -0.392658 0.244867 0.262395 0.275775 0.271008 0.242890 0.272279 0.289519 0.223822 0.348036 0.310000 0.370581 0.370933 0.00000 -1.20619378e+00 6.76176931e-01 -1.17010324e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0658 1.7187 -0.2974 3.5273 -62.4480 -82.3103 -101.2226 -0.6714 -0.0463 -4.8204 19.5456 -0.3167 -19.2290 -0.6714 -0.0463 -4.8204 -37.9519 -26.1617 34.9797 -28.0731 16.4529 -23.5433 -9.3660 2.9578 -7.0457 16.5775 -4192.4103 -712.4811 -327.8833 -184.0093 65.7077 -0.4772 -7.9601 104.6230 18.8654 -820.5508 -1024.5650 -184.3588 -30.5504 -42.3633 27.2161 0 -797.7006893 5.482E-9 1.458E-5 14.5317054,-0.2354241,-14.2962813,-0.4991762,-0.0344182,-3.5838282 C01[X(C10H12N2O4)] -1.2061938 0.6761769 -0.1170103 @ -0.000001849 0.000014210 -0.000010154 0.000005849 0.000002842 0.000003038 -0.000007910 -0.000002815 -0.000021490 0.000006247 0.000000218 0.000011442 -0.000032886 -0.000010575 -0.000004325 0.000009425 -0.000005002 0.000029477 0.000012830 0.000021028 0.000039079 0.000036188 -0.000019967 0.000020216 -0.000019088 -0.000027052 -0.000007114 0.000007540 0.000004332 0.000009566 -0.000017233 -0.000023710 0.000003871 -0.000016706 0.000003660 -0.000000854 0.000018300 0.000004612 -0.000026932 0.000020204 0.000013118 -0.000016430 0.000038276 -0.000013334 0.000003344 0.000002759 0.000008871 0.000008130 -0.000008226 0.000011110 -0.000014333 -0.000005283 0.000003050 -0.000012704 0.000000182 0.000009187 -0.000007106 -0.000004076 0.000001731 -0.000002119 0.000002604 -0.000002333 0.000001481 -0.000004461 -0.000003311 -0.000000508 0.000013635 -0.000010818 0.000006988 0.000001755 0.000003800 0.000006598 -0.000028521 -0.000012256 0.000000081 -0.000022037 0.000031489 -0.000019254 -0.000005538 -0.000000024 -0.000006178 -0.000001978 -0.000002061 0.000006190 212.11799999999988 AuxInfo=1/0/N:12,16,11,7,10,15,8,9,14,13,6,5,1,2,3,4/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,13.1,16.1/rA:28O1OOO1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5s7;s1s7;s9;s10;s10;s3s4s8;s2s11;s6s14;s12s15;s7;s7;s8;s11;s12;s5;s5;s16;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000272022 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.11799999999988 0 1 AuxInfo=1/0/N:12,16,11,7,10,15,8,9,14,13,6,5,1,2,3,4/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,13.1,16.1/rA:28O1OOO1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5s7;s1s7;s9;s10;s10;s3s4s8;s2s11;s6s14;s12s15;s7;s7;s8;s11;s12;s5;s5;s16;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16531.inp" -scrdir="/scratch/" chk=000272022-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 000272022 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000093 0.000032 0.031360 0.010174 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.261916e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1051.3515088113 184 432 184 59 59 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 28 28 28 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 0 212.11799999999988 AuxInfo=1/0/N:12,16,11,7,10,15,8,9,14,13,6,5,1,2,3,4/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,13.1,16.1/rA:28O1OOO1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5s7;s1s7;s9;s10;s10;s3s4s8;s2s11;s6s14;s12s15;s7;s7;s8;s11;s12;s5;s5;s16;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.167718 0.000000 3.518374 8.597475 0.000000 3.372061 7.693040 2.324234 0.000000 4.229860 8.786739 3.158761 3.255697 0.000000 6.441094 2.672568 9.708234 8.422429 9.066999 0.000000 2.431552 6.348234 3.705771 2.941170 2.471031 6.655093 0.000000 2.765125 7.528851 2.424492 2.492978 1.481198 8.111601 1.535963 0.000000 1.274816 4.983810 4.066165 3.381435 3.839271 5.727773 1.532404 2.547565 0.000000 2.405972 3.776635 5.514826 4.527357 5.060728 4.246523 2.597625 3.925760 1.483027 0.000000 2.825758 2.485790 6.252296 5.401448 6.311879 3.706359 3.893878 5.043660 2.498027 1.427335 0.000000 3.707399 4.224298 6.443841 5.194914 5.348363 3.743947 3.008134 4.529156 2.555930 1.421740 2.448591 0.000000 2.902039 7.775116 1.401709 1.252718 2.477139 8.610982 2.524190 1.536337 3.069943 4.455089 5.366580 5.233589 0.000000 4.219328 1.414149 7.623146 6.614704 7.506740 2.421555 5.046645 6.322376 3.785918 2.449410 1.393758 2.813809 6.682343 0.000000 5.100926 2.390021 8.340813 7.108694 7.722225 1.382857 5.292067 6.734752 4.346927 2.864734 2.465906 2.458856 7.245756 1.434412 0.000000 4.866696 3.695820 7.794342 6.460415 6.730919 2.471645 4.414354 5.934307 3.838567 2.460770 2.826530 1.406302 6.589755 2.447674 1.422203 0.000000 3.137645 6.557291 4.094017 2.684443 2.771730 6.608923 1.108832 2.176032 2.163770 2.873434 4.205531 2.966650 2.732097 5.222006 5.294820 4.302433 0.000000 3.171726 6.576827 4.532607 3.979463 2.618156 6.601587 1.105793 2.151266 2.182415 2.875353 4.223931 2.936785 3.465377 5.233128 5.288060 4.277075 1.783816 0.000000 2.629207 7.542003 2.471293 3.295661 2.109000 8.345741 2.172217 1.101276 2.742325 4.152740 5.103350 4.927883 2.143691 6.424335 6.972018 6.299576 3.086499 2.541487 0.000000 2.452238 2.786808 5.879038 5.314106 6.446589 4.602996 4.183894 5.057282 2.657794 2.166019 1.097775 3.430890 5.200560 2.183314 3.471907 3.923851 4.623697 4.656822 4.969380 0.000000 4.067321 5.318129 6.285912 4.985292 4.711668 4.626094 2.647700 4.163119 2.801034 2.187541 3.447161 1.094594 5.007980 3.908342 3.441115 2.158991 2.439093 2.379742 4.699004 4.339631 0.000000 4.738458 9.042973 3.622509 3.135489 1.026633 9.128650 2.740678 2.112723 4.199551 5.288994 6.601601 5.398734 2.740835 7.723589 7.816744 6.738419 2.615813 2.947882 2.994898 6.833350 4.653202 0.000000 4.804542 9.599361 3.030036 3.714189 1.025378 10.013562 3.385904 2.112063 4.625962 5.935589 7.116728 6.319451 2.806469 8.362706 8.657758 7.709473 3.752563 3.536359 2.388596 7.142673 5.716590 1.702419 0.000000 5.839184 4.564806 8.573355 7.137804 7.196007 2.725489 5.049606 6.584364 4.727760 3.453271 3.922725 2.174996 7.310338 3.442430 2.176615 1.096201 4.812976 4.775522 7.022891 5.020040 2.485999 7.104384 8.198143 0.000000 6.794865 2.261342 10.155502 8.950579 9.767134 1.017605 7.318846 8.717244 6.243168 4.794631 3.974513 4.533190 9.134994 2.584725 2.074751 3.374306 7.331612 7.333031 8.881874 4.696915 5.491669 9.877761 10.684421 3.734334 0.000000 7.183658 3.685723 10.342486 8.958230 9.445877 1.015373 7.108628 8.612225 6.351865 4.876819 4.552729 4.109115 9.179115 3.356271 2.098457 2.715595 6.976245 6.960893 8.910575 5.514109 4.822704 9.437393 10.420988 2.544176 1.759246 0.000000 4.906023 0.987642 8.288825 7.566781 8.806976 3.657797 6.435886 7.464913 4.970810 3.985261 2.569519 4.718828 7.601133 1.994506 3.243416 4.432729 6.731619 6.762092 7.389654 2.454213 5.803447 9.130099 9.551305 5.383959 3.218215 4.671928 0.000000 4.066639 8.952462 0.995765 2.398441 3.980155 10.159553 4.443127 3.292468 4.688159 6.068652 6.703419 7.028374 1.967825 8.050745 8.817289 8.336198 4.672570 5.358926 3.441229 6.266963 6.917664 4.277909 3.837197 9.130451 10.564818 10.815437 8.596707 0.000000 C10H12N2O4 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 0 212.11799999999988 AuxInfo=1/0/N:12,16,11,7,10,15,8,9,14,13,6,5,1,2,3,4/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,13.1,16.1/rA:28O1OOO1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5s7;s1s7;s9;s10;s10;s3s4s8;s2s11;s6s14;s12s15;s7;s7;s8;s11;s12;s5;s5;s16;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3390099 0.2180815 0.1995954 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= 7260 NPrTT= 37500 LenC2= 6361 LenP2D= 21125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.30D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 176 177 177 177 177 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -797.349871503453 -797.460007548169 -0.110136044716 -797.543552035825 -0.083544487656 -796.919433119111 0.624118916714 -797.646235384997 -0.726802265885 -797.687819246565 -0.041583861568 -797.700196790388 -0.012377543823 -797.700683280520 -0.000486490132 -797.700727297149 -0.000044016630 -797.700740745234 -0.000013448085 -797.700679216337 0.000061528897 -797.700678606589 0.000000609748 -797.700679464838 -0.000000858249 -797.700679463042 0.000000001797 -797.700679487188 -0.000000024147 -797.700679488147 -0.000000000958 -797.700679488252 -0.000000000105 -797.700679488289 -0.000000000038 -797.700679488276 0.000000000014 -797.700679488 19 7.940139241275e+02 -3.969853839914e+03 1.326787727487e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022808. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.48D-15 1.15D-09 XBig12= 7.22D+02 2.27D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.48D-15 1.15D-09 XBig12= 2.56D+02 3.27D+00. 84 vectors produced by pass 2 Test12= 8.48D-15 1.15D-09 XBig12= 6.84D-01 1.24D-01. 84 vectors produced by pass 3 Test12= 8.48D-15 1.15D-09 XBig12= 3.58D-04 1.97D-03. 66 vectors produced by pass 4 Test12= 8.48D-15 1.15D-09 XBig12= 4.60D-08 2.17D-05. 6 vectors produced by pass 5 Test12= 8.48D-15 1.15D-09 XBig12= 4.26D-12 1.63D-07. 3 vectors produced by pass 6 Test12= 8.48D-15 1.15D-09 XBig12= 1.53D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 411 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.396 10.169 138.486 15.597 6.467 80.997 441.331 51.645 291.322 54.988 31.117 150.734 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1360.800S 2018-03-15T04:04:35.000+01:00 -18.80335 -18.80019 -18.75524 -18.73968 -14.02178 -13.98700 -10.02274 -9.97677 -9.97138 -9.96615 -9.94399 -9.91327 -9.91168 -9.91049 -9.91001 -9.90166 -1.00463 -0.97900 -0.93337 -0.92433 -0.85465 -0.81694 -0.77366 -0.70120 -0.68310 -0.67647 -0.62191 -0.58533 -0.57244 -0.53210 -0.50888 -0.48748 -0.48447 -0.47357 -0.46154 -0.43950 -0.41992 -0.40771 -0.40264 -0.39319 -0.39111 -0.38379 -0.37347 -0.36395 -0.34780 -0.34465 -0.32928 -0.32683 -0.31611 -0.31010 -0.30674 -0.30442 -0.27277 -0.26402 -0.23277 -0.21659 -0.19669 -0.18540 -0.18048 -0.07924 -0.04111 -0.03443 0.01372 0.02113 0.04426 0.06263 0.07281 0.08660 0.10615 0.11564 0.11907 0.12499 0.12938 0.14301 0.14825 0.16043 0.16891 0.17978 0.18547 0.19153 0.20118 0.21620 0.22096 0.22491 0.23974 0.24511 0.26815 0.27216 0.27383 0.29572 0.30182 0.31503 0.32230 0.33541 0.34137 0.34817 0.35582 0.36180 0.36534 0.37572 0.38786 0.39550 0.39750 0.40454 0.40822 0.42405 0.43136 0.44422 0.45853 0.46619 0.47123 0.48194 0.48577 0.49595 0.51110 0.51717 0.52458 0.53255 0.55121 0.56445 0.60183 0.60658 0.62311 0.63098 0.63923 0.64625 0.67210 0.68626 0.70265 0.71622 0.73551 0.75232 0.77064 0.78987 0.80360 0.81968 0.85416 0.86040 0.87997 0.89072 0.91025 0.91649 0.93010 0.94131 0.95289 0.97107 0.98261 0.99134 1.00403 1.01946 1.04786 1.08048 1.09910 1.10962 1.13042 1.17962 1.18716 1.20718 1.28189 1.33004 1.40894 1.43227 1.44802 1.47334 1.63912 1.69961 1.72664 1.74058 22.28549 22.42458 22.50867 22.56897 22.58305 22.61675 22.67526 22.69516 22.71996 22.78332 31.48100 31.48319 41.46574 41.51076 41.55145 41.56741 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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.249718 -0.478380 -0.415652 -0.252108 -0.566779 -0.668694 -0.543571 -0.210828 0.129110 0.347481 -0.521205 -0.351845 0.201425 0.159048 0.332266 -0.392662 0.244858 0.262404 0.275777 0.271018 0.242908 0.272272 0.289510 0.223805 0.348039 0.310004 0.370581 0.370936 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 O O O O N N C C C C C C C C C C -0.249718 -0.107800 -0.044716 -0.252108 -0.004997 -0.010651 -0.036308 0.064949 0.129110 0.347481 -0.250187 -0.108937 0.201425 0.159048 0.332266 -0.168857 0.00000 1.21016524e+00 6.74848363e-01 7.61030388e-02 2.25395777e+02 1.01691889e+01 1.38485857e+02 1.55971430e+01 6.46690577e+00 8.09965279e+01 -8.1339 -0.0007 -0.0005 -0.0004 1.3918 7.4865 25.9452 33.3975 54.9410 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 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 25.7787 33.2926 54.9334 80.1081 96.7340 106.9014 174.0172 206.5591 224.0025 251.7894 270.3571 302.3135 306.7782 307.0167 342.1988 349.9839 385.8460 405.0661 449.7341 479.0850 511.2007 530.7185 532.1844 549.7728 575.2815 599.3587 617.4958 639.9475 652.1733 704.3760 739.0797 746.2768 782.9964 794.1074 811.8744 887.9702 897.4075 933.6956 965.6956 997.0917 1026.3850 1035.8515 1056.7568 1099.5339 1103.0779 1139.0772 1167.1244 1178.6924 1216.9450 1248.0042 1277.8706 1301.3803 1319.7917 1351.2230 1354.6963 1367.2688 1400.9229 1426.4282 1466.4324 1535.8019 1551.5245 1589.3686 1613.6871 1638.6277 1641.9124 1653.1815 2987.0024 3050.3107 3081.8727 3125.0056 3129.3719 3159.9361 3444.3223 3507.8963 3553.8529 3575.3035 3609.6608 3702.0949 6.8280 5.7764 7.4857 7.7342 5.0135 5.6514 3.6413 5.1436 4.4177 3.5233 4.4823 1.7724 2.4593 2.6889 3.0492 1.2294 6.0352 1.3275 2.4319 3.8190 2.8709 1.3524 2.4091 5.4022 2.2277 1.7561 3.9541 3.4671 1.5392 5.1488 3.7826 4.7555 3.7570 3.9354 1.6628 4.4949 1.4614 1.4004 2.0365 3.1332 1.6055 2.4689 2.0212 1.8642 2.4419 1.2908 1.1945 1.6906 1.5002 1.5637 2.0241 1.4977 1.9468 2.6017 1.5438 1.8572 4.6361 1.1129 5.8680 3.9271 7.1231 6.8185 1.4922 1.1037 3.3134 7.6066 1.0613 1.0965 1.0872 1.0915 1.0883 1.0951 1.0447 1.0639 1.0447 1.0978 1.0663 1.1045 0.0027 0.0038 0.0133 0.0292 0.0276 0.0381 0.0650 0.1293 0.1306 0.1316 0.1930 0.0954 0.1364 0.1493 0.2104 0.0887 0.5294 0.1283 0.2898 0.5164 0.4420 0.2244 0.4020 0.9620 0.4344 0.3717 0.8883 0.8366 0.3857 1.5051 1.2174 1.5604 1.3571 1.4622 0.6458 2.0882 0.6934 0.7193 1.1190 1.8353 0.9965 1.5608 1.3299 1.3279 1.7506 0.9867 0.9587 1.3838 1.3090 1.4349 1.9474 1.4944 1.9979 2.7988 1.6693 2.0456 5.3609 1.3341 7.4348 5.4575 10.1026 10.1482 2.2894 1.7461 5.2629 12.2484 5.5791 6.0112 6.0838 6.2802 6.2795 6.4427 7.3019 7.7132 7.7742 8.2680 8.1859 8.9186 2.9614 0.8117 2.7261 0.8474 1.3633 0.0449 1.1541 0.2277 9.1038 8.5908 0.2091 49.7678 17.2487 63.0112 4.0136 99.7696 0.2502 183.4147 16.2196 30.9050 2.0541 114.1770 58.6290 0.5479 95.5861 104.4160 13.0844 20.0425 199.5116 28.9773 3.8234 12.3971 4.2920 12.6267 43.9768 36.3764 30.4196 0.1563 7.2427 21.2304 7.7939 185.4497 195.1411 166.5342 80.8183 11.8683 64.1363 104.6301 14.0906 14.0817 65.5003 26.8897 19.7043 215.4479 7.4845 51.1540 71.7512 34.8136 103.7376 164.5788 201.1018 54.7989 13.9357 49.0807 359.5213 186.5654 15.4020 4.0604 9.5106 9.5380 18.2134 10.1530 2.3479 20.4532 161.3722 2.9364 46.1216 40.3750 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.00 0.29 -0.01 -0.02 0.02 0.08 -0.08 -0.28 -0.23 -0.07 -0.06 0.04 0.07 0.07 0.05 0.01 -0.21 0.01 0.02 0.15 0.02 0.06 0.02 0.00 0.01 0.18 0.01 0.01 0.09 -0.01 0.00 0.12 0.04 0.02 -0.02 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