Gaussian 09 GINC-KIMIK2075 CBGUSER 000090408 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.10059999999993 0 1 AuxInfo=1/0/N:13,10,7,11,12,14,6,9,8,5,2,4,1,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:25OOO1ONC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s5;s3s5s6;s1s6;s6;s2s7;s9;s10;s4s12s13;s7;s7;s5;s10;s11;s11;s12;s13;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29552.inp" -scrdir="/scratch/" chk=000090408.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000090408 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 9 10 10 11 11 12 12 13 13 9 23 11 24 8 14 25 7 8 17 8 9 10 11 15 16 12 13 18 19 20 14 21 14 22 1.363 0.9701 1.4217 0.9724 1.2428 1.3611 0.9726 1.4453 1.3988 1.0148 1.4563 1.3949 1.3948 1.5178 1.0949 1.0946 1.3949 1.3948 1.0862 1.0939 1.0948 1.3948 1.0874 1.3949 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 14 7 7 8 8 8 9 5 5 5 11 11 15 3 3 5 1 1 6 6 6 13 2 2 2 7 7 19 9 9 14 10 10 14 4 4 12 1 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 23 24 25 8 17 17 9 10 10 11 15 16 15 16 16 5 6 6 6 12 12 13 18 18 7 19 20 19 20 20 14 21 21 14 22 22 12 13 13 110.7183 107.44 108.9243 123.4865 116.4544 119.9755 120.8934 119.0991 120.0071 111.5521 106.4343 109.3305 110.3469 110.2772 108.7916 122.6383 120.4277 116.9244 120.8894 119.1136 119.9968 119.993 122.3318 117.6496 109.4015 108.1089 108.4548 110.4824 111.8044 108.4939 119.9961 119.6519 120.352 120.0056 119.685 120.308 119.9919 120.0067 120.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 24 25 25 8 8 8 17 17 17 7 7 17 17 9 9 10 10 8 8 10 10 8 8 9 9 5 5 5 15 15 15 16 16 16 1 1 6 6 6 6 18 18 9 9 21 21 10 10 22 22 1 1 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 9 9 11 11 11 14 14 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 12 7 19 20 12 13 11 15 16 11 15 16 3 6 3 6 3 5 3 5 1 12 1 12 13 18 13 18 2 19 20 2 19 20 2 19 20 14 21 14 21 14 22 14 22 4 13 4 13 4 12 4 12 5.2954 -174.5528 60.2585 -179.3775 -61.9283 0.0562 179.9645 -89.9989 149.5857 32.2383 86.6674 -33.748 -151.0954 -0.0066 -178.8832 -176.561 4.5624 31.3092 -149.7879 -148.9018 30.0012 -0.0589 179.788 -179.846 0.0008 -179.7921 2.0922 -0.0012 -178.1168 -61.5145 179.5824 58.6425 56.5779 -62.3252 176.7348 176.7946 57.8915 -63.0484 179.8487 -0.128 -0.0008 -179.9776 0.0015 -179.5789 178.204 -1.3764 179.9095 0.0012 -0.1139 179.9778 -179.9098 -0.0015 -0.3321 179.5762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5170 LenP2D= 17624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.14D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00462 0.00556 0.01245 0.01307 0.01651 0.01882 0.02025 0.02151 0.02155 0.02157 0.02158 0.02175 0.02191 0.02206 0.02241 0.04353 0.04455 0.05126 0.05653 0.05938 0.09224 0.09551 0.11602 0.12858 0.13900 0.15036 0.15778 0.15989 0.16015 0.16095 0.16356 0.20549 0.21572 0.22079 0.22205 0.22666 0.23162 0.23895 0.24584 0.25019 0.28781 0.30832 0.31804 0.34254 0.34290 0.34411 0.34532 0.35131 0.35181 0.35360 0.38282 0.39099 0.39868 0.42135 0.42949 0.44165 0.45279 0.45567 0.46247 0.46586 0.47355 0.51190 0.52151 0.52851 0.55034 0.64228 0.82012 1.03067 RFO step: Lambda=-1.73933616D-07. 1 2 3 0.00187741 0.00000472 0.00000000 0.00000469 0.00000062 0.00000062 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 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 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 2.59535 1.96903 2.77871 1.87147 2.45981 2.64396 1.87038 2.79038 2.60207 1.92532 2.79579 2.72634 2.69293 2.91341 2.08629 2.08843 2.67642 2.64426 2.07319 2.08363 2.09228 2.65850 2.07050 2.68795 2.06456 1.85784 1.89546 1.94033 2.12386 2.06782 2.08878 2.05696 2.16767 2.05855 1.96670 1.88172 1.89718 1.90839 1.90348 1.90556 2.07717 2.10691 2.09910 2.12653 2.05775 2.09890 2.13087 2.10393 2.04839 1.95311 1.83490 1.94892 1.90779 1.91569 1.90099 2.09002 2.05951 2.13366 2.07314 2.13010 2.07995 2.14142 2.02688 2.11489 -0.00439 3.13731 1.29275 -2.92136 -0.86260 -0.00267 3.13848 -1.44794 2.72766 0.66406 1.77339 -0.33419 -2.39780 0.04036 -3.10329 3.10128 -0.04237 0.00457 -3.13493 -3.13634 0.00734 -0.00152 3.13996 3.13943 -0.00228 -3.14074 0.00185 0.00154 -3.13905 -1.10544 -3.13071 1.06853 0.98682 -1.03846 -3.12240 3.06935 1.04407 -1.03986 -3.14008 -0.00017 0.00162 3.14154 -0.00013 -3.14105 3.14049 -0.00043 3.14096 -0.00016 0.00112 -3.14000 3.14144 -0.00059 -0.00080 3.14035 -0.00012 0.00016 0.00000 0.00001 0.00014 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00005 0.00007 0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00009 0.00004 0.00005 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 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 0.00001 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 -0.00005 -0.00014 0.00017 0.00004 0.00009 0.00026 0.00002 0.00007 0.00011 0.00002 -0.00035 -0.00015 0.00017 0.00002 -0.00003 0.00001 0.00008 -0.00012 0.00001 -0.00005 -0.00008 -0.00019 0.00000 0.00014 -0.00001 -0.00019 -0.00023 -0.00008 0.00002 -0.00015 0.00011 0.00014 -0.00005 -0.00009 -0.00004 -0.00023 0.00016 -0.00001 0.00011 0.00002 -0.00013 -0.00003 0.00016 -0.00006 -0.00007 0.00014 0.00001 0.00000 -0.00002 0.00003 -0.00006 -0.00021 0.00006 0.00003 0.00017 -0.00010 -0.00023 0.00034 -0.00003 0.00024 -0.00022 0.00003 -0.00010 0.00007 0.00093 0.00085 -0.00459 -0.00455 -0.00449 0.00000 0.00014 0.00185 0.00204 0.00206 0.00190 0.00210 0.00212 -0.00008 -0.00025 -0.00014 -0.00032 0.00015 0.00033 -0.00083 -0.00064 -0.00091 -0.00083 0.00001 0.00008 0.00094 0.00131 -0.00003 0.00034 0.00100 0.00102 0.00077 0.00067 0.00070 0.00044 0.00075 0.00077 0.00052 -0.00006 -0.00013 -0.00013 -0.00021 0.00003 -0.00003 -0.00032 -0.00039 0.00029 0.00014 0.00036 0.00021 -0.00023 -0.00009 -0.00016 -0.00002 -0.00008 0.00021 -0.00015 0.00003 0.00007 -0.00015 -0.00001 0.00007 -0.00005 -0.00003 0.00007 -0.00001 0.00002 0.00006 0.00005 -0.00001 0.00004 0.00001 -0.00003 -0.00002 0.00004 0.00005 -0.00001 -0.00003 0.00001 0.00016 -0.00034 -0.00005 -0.00005 0.00001 -0.00002 -0.00009 0.00003 0.00006 -0.00006 0.00003 0.00004 0.00012 -0.00005 -0.00007 -0.00017 0.00009 0.00008 -0.00003 0.00009 -0.00006 -0.00004 0.00002 0.00002 0.00004 -0.00027 0.00004 -0.00001 0.00014 0.00003 0.00004 0.00005 -0.00009 0.00004 -0.00008 0.00005 0.00006 -0.00003 -0.00003 0.00000 -0.00019 -0.00241 -0.00256 -0.00266 0.00012 -0.00013 0.00069 0.00056 0.00062 0.00159 0.00147 0.00152 0.00004 0.00007 -0.00087 -0.00084 -0.00023 -0.00026 0.00004 0.00001 0.00010 0.00029 -0.00015 0.00004 -0.00036 -0.00055 -0.00009 -0.00028 0.00008 0.00039 0.00027 0.00016 0.00046 0.00035 0.00011 0.00042 0.00030 0.00019 0.00024 0.00001 0.00006 0.00009 0.00001 0.00027 0.00018 -0.00028 -0.00002 -0.00033 -0.00007 0.00021 -0.00003 0.00030 0.00005 -0.00012 0.00008 0.00003 0.00007 0.00016 0.00011 0.00000 0.00014 0.00005 0.00000 -0.00027 -0.00017 0.00019 0.00007 0.00002 0.00000 0.00013 -0.00011 -0.00003 -0.00007 -0.00004 -0.00014 -0.00002 0.00011 0.00000 -0.00003 -0.00058 -0.00013 -0.00002 -0.00014 0.00010 0.00005 -0.00003 -0.00003 -0.00010 -0.00020 0.00020 0.00011 0.00005 -0.00005 -0.00030 0.00006 0.00024 -0.00009 0.00001 0.00007 -0.00003 0.00002 0.00001 0.00007 -0.00033 -0.00017 0.00005 0.00017 0.00020 -0.00007 -0.00018 0.00025 0.00001 0.00016 -0.00017 0.00008 -0.00013 0.00004 0.00093 0.00067 -0.00701 -0.00711 -0.00716 0.00013 0.00002 0.00254 0.00261 0.00268 0.00350 0.00357 0.00364 -0.00004 -0.00018 -0.00102 -0.00116 -0.00008 0.00007 -0.00078 -0.00063 -0.00080 -0.00054 -0.00015 0.00012 0.00058 0.00076 -0.00012 0.00006 0.00108 0.00141 0.00104 0.00083 0.00116 0.00079 0.00086 0.00119 0.00082 0.00013 0.00011 -0.00012 -0.00015 0.00012 -0.00003 -0.00005 -0.00020 0.00001 0.00012 0.00003 0.00015 -0.00001 -0.00012 0.00013 0.00002 2.59523 1.96910 2.77873 1.87155 2.45997 2.64408 1.87038 2.79052 2.60212 1.92531 2.79552 2.72618 2.69312 2.91348 2.08631 2.08843 2.67655 2.64416 2.07316 2.08355 2.09225 2.65836 2.07048 2.68806 2.06457 1.85780 1.89489 1.94019 2.12383 2.06767 2.08888 2.05701 2.16765 2.05853 1.96660 1.88152 1.89737 1.90850 1.90354 1.90551 2.07687 2.10697 2.09935 2.12644 2.05777 2.09897 2.13084 2.10395 2.04840 1.95318 1.83457 1.94875 1.90783 1.91586 1.90119 2.08995 2.05932 2.13391 2.07315 2.13026 2.07978 2.14150 2.02675 2.11493 -0.00347 3.13798 1.28575 -2.92847 -0.86976 -0.00254 3.13850 -1.44540 2.73027 0.66674 1.77689 -0.33063 -2.39416 0.04033 -3.10347 3.10026 -0.04353 0.00449 -3.13486 -3.13712 0.00671 -0.00232 3.13942 3.13929 -0.00215 -3.14016 0.00262 0.00141 -3.13899 -1.10436 -3.12930 1.06957 0.98765 -1.03730 -3.12161 3.07021 1.04526 -1.03905 -3.13995 -0.00006 0.00150 3.14139 0.00000 -3.14108 3.14044 -0.00063 3.14097 -0.00004 0.00116 -3.13986 3.14142 -0.00071 -0.00067 3.14038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000028 0.009222 0.001876 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.208126e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 9 10 10 11 11 12 12 13 13 9 23 11 24 8 14 25 7 8 17 8 9 10 11 15 16 12 13 18 19 20 14 21 14 22 1.3734 1.042 1.4704 0.9903 1.3017 1.3991 0.9898 1.4766 1.377 1.0188 1.4795 1.4427 1.425 1.5417 1.104 1.1051 1.4163 1.3993 1.0971 1.1026 1.1072 1.4068 1.0957 1.4224 1.0925 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 9 11 14 7 7 8 8 8 9 5 5 5 11 11 15 3 3 5 1 1 6 6 6 13 2 2 2 7 7 19 9 9 14 10 10 14 4 4 12 1 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 23 24 25 8 17 17 9 10 10 11 15 16 15 16 16 5 6 6 6 12 12 13 18 18 7 19 20 19 20 20 14 21 21 14 22 22 12 13 13 106.4461 108.602 111.1725 121.688 118.4772 119.678 117.8551 124.1986 117.9463 112.6834 107.8147 108.7003 109.3427 109.0615 109.1806 119.013 120.7171 120.2698 121.8412 117.9006 120.2582 122.0898 120.5461 117.3641 111.9048 105.1319 111.665 109.3081 109.761 108.9189 119.7493 118.001 122.2496 118.7821 122.0456 119.1722 122.6943 116.1316 121.1741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 23 24 24 24 25 25 8 8 8 17 17 17 7 7 17 17 9 9 10 10 8 8 10 10 8 8 9 9 5 5 5 15 15 15 16 16 16 1 1 6 6 6 6 18 18 9 9 21 21 10 10 22 1 1 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 9 9 11 11 11 14 14 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 12 7 19 20 12 13 11 15 16 11 15 16 3 6 3 6 3 5 3 5 1 12 1 12 13 18 13 18 2 19 20 2 19 20 2 19 20 14 21 14 21 14 22 14 22 4 13 4 13 4 12 4 -0.2517 179.7548 74.0693 -167.3817 -49.4235 -0.153 179.8215 -82.9607 156.2836 38.0479 101.6079 -19.1478 -137.3836 2.3126 -177.8053 177.6903 -2.4276 0.2617 -179.6184 -179.6991 0.4208 -0.0869 179.9064 179.8764 -0.1304 -179.9513 0.1062 0.088 -179.8546 -63.3368 -179.3768 61.2224 56.5405 -59.4994 -178.9002 175.861 59.821 -59.5798 -179.9135 -0.0096 0.093 179.9969 -0.0072 -179.9691 179.9371 -0.0247 179.9639 -0.0094 0.0643 -179.909 179.9911 -0.034 -0.046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.10059999999993 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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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13219 0.85954 0.94369 0.87893 1.11432 1.09515 1.28640 0.26667 0.32892 0.49506 1.13229 0.85955 0.94433 0.89076 1.07655 1.17374 1.21690 0.29242 0.40522 0.43296 1.13242 0.85929 0.96298 0.86460 1.30584 1.06433 1.04205 0.43797 0.23392 0.38485 1.13224 0.85948 0.94862 0.88203 1.03467 1.18169 1.26645 0.25231 0.37258 0.47100 1.15914 0.83118 0.82241 0.70396 0.96946 0.99023 1.16105 0.13064 0.16230 0.47664 1.17412 0.81390 0.74428 0.41701 0.90144 0.92216 0.87330 -0.03058 -0.12068 0.17334 1.17425 0.81425 0.73778 0.59780 0.77083 0.97404 0.92769 0.04337 0.23239 0.11905 1.17446 0.81394 0.78974 0.21736 0.91873 0.84922 0.75445 0.09327 0.04963 0.16910 1.17439 0.81384 0.77658 0.28320 0.94663 0.79837 0.81646 0.00373 0.04573 0.13302 1.17435 0.81400 0.75205 0.53906 0.92905 0.90927 0.79228 0.12064 0.07766 0.22750 1.17434 0.81427 0.74959 0.57017 0.96638 0.82831 0.82503 0.20951 0.09034 0.08993 1.17420 0.81412 0.73931 0.54154 0.91444 0.90967 0.86311 0.20701 0.12623 0.27182 1.17426 0.81413 0.74433 0.53128 0.90923 0.92502 0.82792 0.08086 0.18149 0.22740 1.17441 0.81401 0.78225 0.25083 0.79032 0.94686 0.82149 -0.01305 -0.06817 0.13452 0.51634 0.24860 0.51109 0.24448 0.49915 0.18260 0.52058 0.24020 0.51939 0.25410 0.52009 0.25866 0.51264 0.23686 0.51455 0.22771 0.47499 0.14270 0.49944 0.16883 0.49215 0.14674 0.9102 -1.8419 0.1929 2.0635 -79.1047 -86.8975 -85.3756 2.7220 10.0384 6.5266 4.6879 -3.1049 -1.5830 2.7220 10.0384 6.5266 87.9146 -18.3361 -3.7115 3.5874 60.3929 -16.0849 18.4637 1.1964 -4.9521 -11.2725 -3327.0857 -712.4978 -319.7495 28.1209 305.3360 -32.0132 10.6712 23.2394 -9.7874 -781.9688 -681.5089 -176.7363 84.4871 -8.7215 -13.3886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:13,10,7,11,12,14,6,9,8,5,2,4,1,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:25OOO1ONC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s5;s3s5s6;s1s6;s6;s2s7;s9;s10;s4s12s13;s7;s7;s5;s10;s11;s11;s12;s13;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.444758 0.000000 2.513815 4.347197 0.000000 4.852180 8.781457 6.457346 0.000000 4.238957 3.020472 2.308460 6.544902 0.000000 2.461371 5.019566 2.418798 4.238896 2.477621 0.000000 5.174795 2.496092 2.786855 8.001847 1.476606 3.849746 0.000000 2.862036 3.964611 1.301677 5.717846 1.376957 1.479471 2.492479 0.000000 1.373401 6.163935 2.822806 3.742231 3.766188 1.442719 4.995037 2.502973 0.000000 3.731129 5.343788 3.735546 3.676928 2.974550 1.425037 4.450305 2.567014 2.457471 0.000000 5.682233 1.470428 3.327011 8.713653 2.512575 4.616629 1.541708 3.285832 5.640310 5.272097 0.000000 2.390095 7.311660 4.239019 2.462336 4.953982 2.479233 6.283964 3.810130 1.416300 2.824449 6.938839 0.000000 4.218694 6.623662 4.890074 2.394539 4.373301 2.471311 5.849194 3.847571 2.845918 1.399284 6.632014 2.464556 0.000000 3.678492 7.499891 5.076728 1.399126 5.185655 2.841464 6.630043 4.319687 2.441804 2.428549 7.351802 1.406820 1.422403 0.000000 6.119105 2.722303 3.810443 8.525160 2.096833 4.546234 1.104020 3.342524 5.805660 4.880561 2.173302 7.015033 6.258484 7.196655 0.000000 4.972579 3.435601 2.520476 8.289006 2.109060 4.088166 1.105150 2.657260 5.028176 4.913577 2.170506 6.381755 6.281485 6.901129 1.800539 0.000000 4.821590 3.235950 3.225957 6.298270 1.018835 2.656721 2.157088 2.079243 4.082414 2.621602 3.142609 5.068203 3.976993 5.017218 2.327890 2.940213 0.000000 4.645493 4.844329 4.118278 4.531899 2.691849 2.196233 4.092416 2.827945 3.463260 1.097082 4.952695 3.921106 2.138413 3.410673 4.304949 4.726109 1.999517 0.000000 6.554328 2.055324 4.116468 9.783250 3.450120 5.638007 2.171806 4.245484 6.624968 6.317564 1.102607 7.958380 7.692452 8.412151 2.495876 2.494255 4.061083 5.960010 0.000000 5.029172 2.142453 2.815790 8.435632 2.784358 4.379896 2.181048 3.081689 5.174696 5.249027 1.107190 6.496061 6.546269 7.073941 3.089920 2.501840 3.578094 5.149490 1.798123 0.000000 2.585131 8.197214 4.858452 2.758647 5.896311 3.458778 7.154251 4.662012 2.159504 3.919823 7.750264 1.095659 3.469278 2.196500 7.945364 7.153917 6.096823 5.016630 8.740124 7.203774 0.000000 5.310432 7.128566 5.873369 2.588855 5.056830 3.469443 6.511614 4.748513 3.938070 2.184922 7.302059 3.443062 1.092520 2.175267 6.778613 7.037011 4.476922 2.483705 8.352727 7.323835 4.361480 0.000000 1.041963 5.694001 1.560335 5.663621 3.587915 2.440046 4.321888 2.256856 1.944790 3.853446 4.795437 3.240554 4.645427 4.386366 5.314360 4.037785 4.329272 4.589777 5.605576 4.131287 3.594786 5.724773 0.000000 5.944308 0.990342 4.125609 7.966517 2.801396 4.421619 2.786878 3.585507 5.547456 4.657003 2.017915 6.600246 5.861836 6.725255 3.159148 3.768181 2.909873 4.209444 2.875037 2.345582 7.494623 6.353638 5.309205 0.000000 4.832592 9.392849 6.747795 0.989760 7.137054 4.721350 8.560396 6.172536 3.935441 4.407229 9.235554 2.530006 3.243282 1.984312 9.162532 8.760525 7.001301 5.348786 10.294287 8.860099 2.405010 3.563800 5.752106 8.583019 0.000000 1.4693470 0.3251791 0.2835292 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5141 LenP2D= 17430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.51D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -704.046347121969 -704.023963569495 0.022383552475 -704.230066397408 -0.206102827914 -704.273460068495 -0.043393671087 -704.331416925452 -0.057956856957 -704.333902246201 -0.002485320749 -704.334256946971 -0.000354700771 -704.334334073077 -0.000077126105 -704.334341248980 -0.000007175903 -704.334226784180 0.000114464800 -704.334226874498 -0.000000090319 -704.334226990453 -0.000000115955 -704.334227043034 -0.000000052581 -704.334227060057 -0.000000017023 -704.334227060980 -0.000000000923 -704.334227060979 0.000000000001 -704.334227061004 -0.000000000024 -704.334227061 17 7.021476573916e+02 -3.415015209161e+03 1.125270544563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.58107532e-01 -7.24652880e-01 7.58760387e-02 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.025885153 0.014693952 0.017710058 -0.017177362 -0.023178729 0.018150801 -0.026843444 0.049221596 -0.005401152 0.017839615 -0.020485181 -0.002185693 0.016132858 0.005476460 0.002390233 -0.016060911 -0.021753540 -0.004011054 -0.004936679 0.007530467 -0.012940916 -0.003026923 -0.041478535 0.003440299 0.006502639 0.008354003 0.001227626 0.016989950 -0.010595196 0.002729339 -0.004776504 0.012190330 -0.006389669 0.003052624 0.010333924 0.003936048 -0.001732989 -0.021835560 -0.008356541 -0.013443451 0.009416906 -0.000228029 -0.007385029 -0.004184052 -0.001928523 -0.000172592 0.004738851 -0.004913751 0.006329146 -0.002697192 0.000195875 -0.004601828 -0.001885392 -0.003378443 -0.005614502 -0.001424071 0.000190773 0.002827947 0.012338260 -0.003232518 0.001779817 0.006298541 0.002800202 0.004380573 -0.003543971 -0.000617395 -0.023649532 0.006771480 -0.013087479 0.015021185 -0.003342501 0.007491425 0.012680238 0.009039150 0.006408484 0.049221596 0.013084641 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -704.361398427360 -704.361429747813 -0.000031320453 -704.361428346365 0.000001401447 -704.361430211927 -0.000001865562 -704.361430217594 -0.000000005667 -704.361430240729 -0.000000023135 -704.361430242178 -0.000000001449 -704.361430242244 -0.000000000066 -704.361430242252 -0.000000000007 -704.361430242 9 7.011308534183e+02 -3.384603792887e+03 1.110864699412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 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 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 -18.809538 -18.773162 -18.765246 -18.759331 -14.048842 -10.025044 -9.988796 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13230 0.85943 0.94690 0.90009 1.14987 1.06065 1.24663 0.30857 0.30637 0.49915 1.13237 0.85949 0.94763 0.90724 1.10683 1.09011 1.23480 0.34774 0.36762 0.45498 1.13245 0.85930 0.95688 0.89401 1.27149 1.02820 1.09557 0.46561 0.23753 0.43633 1.13231 0.85943 0.94970 0.89802 0.99898 1.16126 1.29423 0.24304 0.37518 0.51206 1.15914 0.83117 0.82164 0.71721 0.96397 0.98711 1.16399 0.13641 0.15635 0.46683 1.17419 0.81398 0.73725 0.47783 0.87653 0.90522 0.87123 -0.03227 -0.20933 0.25057 1.17433 0.81425 0.73777 0.60879 0.75493 0.96801 0.91365 0.04862 0.21185 0.11956 1.17453 0.81398 0.78824 0.22323 0.91002 0.83177 0.74758 0.05584 0.04068 0.16140 1.17448 0.81388 0.77525 0.33922 0.93990 0.80236 0.77614 -0.00648 0.02282 0.17454 1.17439 0.81403 0.75088 0.55049 0.92739 0.91432 0.76693 0.09495 0.04644 0.24599 1.17443 0.81428 0.74733 0.59362 0.95652 0.76948 0.85494 0.20728 0.08053 0.12045 1.17424 0.81415 0.73872 0.55395 0.90842 0.91030 0.84597 0.19056 0.11175 0.27922 1.17430 0.81415 0.74524 0.54610 0.90332 0.92475 0.81337 0.08585 0.15823 0.24216 1.17451 0.81402 0.78105 0.30554 0.76916 0.95305 0.79278 -0.02105 -0.09392 0.18156 0.51254 0.26123 0.50663 0.25219 0.49633 0.18826 0.51901 0.28591 0.51561 0.25867 0.51230 0.25349 0.50756 0.23984 0.51053 0.23313 0.43542 0.17759 0.48930 0.17019 0.48253 0.15508 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 O O O O N C C C C C C C C C H H H H H H H H H H H -0.409959 -0.448821 -0.377380 -0.424209 -0.403820 0.134803 -0.351745 0.252717 0.187882 -0.285807 -0.318858 -0.527287 -0.407470 0.343306 0.226233 0.241173 0.315410 0.195078 0.225720 0.234209 0.252593 0.256343 0.386997 0.340506 0.362384 0.00000 4.02342515e-01 -7.85528697e-01 -3.98032028e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0227 -1.9966 -1.0117 2.4609 -78.8506 -87.5503 -83.3614 1.8712 8.8360 3.1259 4.4035 -4.2962 -0.1073 1.8712 8.8360 3.1259 118.3899 -20.7174 -9.1857 8.2801 74.7751 -22.8595 2.1985 2.0637 -11.4104 -7.6115 -3566.9265 -777.3384 -231.9482 -33.9070 268.1229 -65.7080 3.3007 6.4153 -8.8496 -856.9071 -694.4066 -165.9338 75.1283 6.7362 -8.5511 0 -704.3614302 8.285E-9 5.055E-5 3.2738903,-3.1940997,-0.0797906,1.3911775,6.5693724,2.324035 C01 [X(C9H11N1O4)] 0.4023425 -0.7855287 -0.398032 @ 0.000185531 -0.000105621 -0.000018518 -0.000053638 0.000035307 0.000066793 -0.000088780 0.000119247 0.000010090 -0.000026658 -0.000002108 -0.000009915 0.000023650 0.000038305 0.000016236 -0.000000388 0.000107787 0.000012753 -0.000001104 0.000011931 0.000003982 0.000131555 -0.000157916 -0.000010149 -0.000076685 0.000084989 0.000025105 -0.000001341 -0.000071556 -0.000009789 0.000023999 0.000009462 -0.000007738 0.000027089 -0.000037592 0.000001412 -0.000028466 -0.000010166 -0.000011724 0.000051741 0.000012626 0.000013496 -0.000012949 0.000003457 -0.000022903 0.000002669 -0.000005909 -0.000003376 -0.000031618 0.000000281 -0.000003211 0.000016793 0.000001414 0.000000219 -0.000000938 -0.000021427 -0.000007581 -0.000016935 0.000022086 0.000019106 0.000002664 0.000004826 0.000004588 -0.000001188 -0.000012470 0.000008454 -0.000152043 -0.000008348 -0.000025350 0.000032231 -0.000009527 -0.000051090 -0.000005189 -0.000009077 -0.000000888 186.10059999999993 AuxInfo=1/0/N:13,10,7,11,12,14,6,9,8,5,2,4,1,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:25OOO1ONC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s5;s3s5s6;s1s6;s6;s2s7;s9;s10;s4s12s13;s7;s7;s5;s10;s11;s11;s12;s13;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000090408 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.10059999999993 0 1 AuxInfo=1/0/N:13,10,7,11,12,14,6,9,8,5,2,4,1,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:25OOO1ONC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s5;s3s5s6;s1s6;s6;s2s7;s9;s10;s4s12s13;s7;s7;s5;s10;s11;s11;s12;s13;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21505.inp" -scrdir="/scratch/" chk=000090408-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000090408 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000175 0.000051 0.025329 0.006637 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.764139e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 868.2468225258 162 380 162 52 52 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 25 25 25 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 0 186.10059999999993 AuxInfo=1/0/N:13,10,7,11,12,14,6,9,8,5,2,4,1,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:25OOO1ONC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s5;s3s5s6;s1s6;s6;s2s7;s9;s10;s4s12s13;s7;s7;s5;s10;s11;s11;s12;s13;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.444758 0.000000 2.513815 4.347196 0.000000 4.852181 8.781457 6.457347 0.000000 4.238957 3.020472 2.308460 6.544902 0.000000 2.461370 5.019566 2.418798 4.238897 2.477621 0.000000 5.174794 2.496092 2.786855 8.001847 1.476606 3.849745 0.000000 2.862036 3.964610 1.301677 5.717847 1.376957 1.479471 2.492478 0.000000 1.373401 6.163936 2.822806 3.742231 3.766189 1.442720 4.995037 2.502973 0.000000 3.731128 5.343788 3.735546 3.676928 2.974550 1.425038 4.450305 2.567014 2.457472 0.000000 5.682233 1.470428 3.327011 8.713654 2.512575 4.616628 1.541708 3.285831 5.640310 5.272097 0.000000 2.390096 7.311660 4.239019 2.462336 4.953982 2.479233 6.283963 3.810129 1.416300 2.824448 6.938839 0.000000 4.218694 6.623662 4.890074 2.394539 4.373301 2.471312 5.849194 3.847571 2.845918 1.399284 6.632014 2.464555 0.000000 3.678492 7.499890 5.076728 1.399126 5.185654 2.841464 6.630043 4.319687 2.441805 2.428548 7.351801 1.406820 1.422402 0.000000 6.119105 2.722302 3.810442 8.525160 2.096833 4.546233 1.104020 3.342523 5.805660 4.880561 2.173302 7.015032 6.258484 7.196654 0.000000 4.972580 3.435601 2.520476 8.289006 2.109061 4.088166 1.105150 2.657261 5.028177 4.913578 2.170505 6.381755 6.281485 6.901129 1.800539 0.000000 4.821589 3.235950 3.225956 6.298270 1.018834 2.656720 2.157088 2.079242 4.082414 2.621602 3.142609 5.068202 3.976993 5.017217 2.327889 2.940213 0.000000 4.645492 4.844329 4.118278 4.531899 2.691848 2.196233 4.092415 2.827945 3.463261 1.097082 4.952695 3.921105 2.138413 3.410672 4.304948 4.726109 1.999516 0.000000 6.554328 2.055324 4.116468 9.783250 3.450120 5.638007 2.171806 4.245484 6.624968 6.317565 1.102607 7.958380 7.692452 8.412151 2.495877 2.494255 4.061083 5.960010 0.000000 5.029172 2.142453 2.815790 8.435633 2.784358 4.379896 2.181048 3.081689 5.174697 5.249027 1.107189 6.496061 6.546269 7.073941 3.089919 2.501841 3.578094 5.149490 1.798123 0.000000 2.585131 8.197213 4.858453 2.758647 5.896311 3.458778 7.154251 4.662012 2.159503 3.919823 7.750264 1.095659 3.469278 2.196500 7.945364 7.153918 6.096823 5.016629 8.740124 7.203774 0.000000 5.310432 7.128566 5.873369 2.588855 5.056830 3.469443 6.511613 4.748513 3.938071 2.184922 7.302059 3.443061 1.092520 2.175266 6.778612 7.037011 4.476922 2.483705 8.352727 7.323835 4.361480 0.000000 1.041963 5.694001 1.560335 5.663622 3.587915 2.440045 4.321887 2.256856 1.944790 3.853446 4.795436 3.240554 4.645427 4.386366 5.314359 4.037786 4.329271 4.589776 5.605575 4.131287 3.594787 5.724773 0.000000 5.944308 0.990342 4.125609 7.966518 2.801396 4.421619 2.786879 3.585507 5.547456 4.657004 2.017916 6.600246 5.861836 6.725255 3.159148 3.768182 2.909874 4.209444 2.875037 2.345583 7.494623 6.353638 5.309205 0.000000 4.832593 9.392850 6.747796 0.989760 7.137054 4.721351 8.560396 6.172537 3.935441 4.407229 9.235555 2.530007 3.243282 1.984312 9.162532 8.760526 7.001301 5.348786 10.294287 8.860100 2.405010 3.563800 5.752107 8.583020 0.000000 C9H11NO4 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 0 186.10059999999993 AuxInfo=1/0/N:13,10,7,11,12,14,6,9,8,5,2,4,1,3/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:25OOO1ONC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s5;s3s5s6;s1s6;s6;s2s7;s9;s10;s4s12s13;s7;s7;s5;s10;s11;s11;s12;s13;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4693471 0.3251791 0.2835292 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= 5671 NPrTT= 29247 LenC2= 5141 LenP2D= 17430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.51D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -704.090998085434 -704.044125102435 0.046872982999 -704.261670168620 -0.217545066185 -704.300006026527 -0.038335857906 -704.357318329142 -0.057312302615 -704.360763687949 -0.003445358808 -704.361295934961 -0.000532247012 -704.361359969058 -0.000064034096 -704.361369732616 -0.000009763558 -704.361451655222 -0.000081922606 -704.361451634192 0.000000021030 -704.361451956786 -0.000000322595 -704.361452016422 -0.000000059635 -704.361452044725 -0.000000028303 -704.361452046031 -0.000000001306 -704.361452046065 -0.000000000034 -704.361452046075 -0.000000000010 -704.361452046085 -0.000000000010 -704.361452046 18 7.011307534721e+02 -3.384603680341e+03 1.110864652297e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338994. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.33D-15 1.28D-09 XBig12= 4.32D+02 1.48D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.33D-15 1.28D-09 XBig12= 1.04D+02 1.89D+00. 75 vectors produced by pass 2 Test12= 7.33D-15 1.28D-09 XBig12= 4.98D-01 7.29D-02. 75 vectors produced by pass 3 Test12= 7.33D-15 1.28D-09 XBig12= 3.21D-04 1.96D-03. 55 vectors produced by pass 4 Test12= 7.33D-15 1.28D-09 XBig12= 6.27D-08 2.39D-05. 8 vectors produced by pass 5 Test12= 7.33D-15 1.28D-09 XBig12= 4.54D-12 1.93D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.28D-09 XBig12= 1.03D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 365 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.178 -7.372 122.661 13.899 6.891 64.511 333.412 -29.027 283.090 32.388 23.102 98.188 (Enter /mnt/data/applications/G09/g09/l716.exe) PT952.200S 2017-06-16T20:28:11.000+02:00 -18.80954 -18.77316 -18.76524 -18.75933 -14.04884 -10.02504 -9.98880 -9.98467 -9.95026 -9.94780 -9.93503 -9.93069 -9.91631 -9.91549 -0.98844 -0.97947 -0.95087 -0.93184 -0.86260 -0.78998 -0.71566 -0.69103 -0.68151 -0.61011 -0.58769 -0.56492 -0.55180 -0.52198 -0.50535 -0.46191 -0.45787 -0.44813 -0.43590 -0.41700 -0.40366 -0.39668 -0.38780 -0.37489 -0.36513 -0.36084 -0.35615 -0.35103 -0.33210 -0.32250 -0.30368 -0.28563 -0.28143 -0.24855 -0.23147 -0.22296 -0.21951 -0.20278 -0.08183 -0.04203 0.00440 0.01774 0.02520 0.04361 0.07428 0.09081 0.10529 0.10708 0.12171 0.12619 0.13209 0.13881 0.15470 0.15781 0.16483 0.17872 0.18928 0.19735 0.20393 0.22696 0.24080 0.24618 0.25495 0.25702 0.27026 0.28284 0.28286 0.29718 0.31553 0.32675 0.32814 0.33916 0.34965 0.35275 0.35328 0.36487 0.37198 0.38329 0.38592 0.40236 0.40693 0.41357 0.42106 0.45170 0.46175 0.46716 0.48795 0.50196 0.51632 0.53154 0.55775 0.57191 0.60009 0.61730 0.62787 0.64683 0.67579 0.68559 0.69651 0.70765 0.72588 0.75240 0.77128 0.77861 0.80900 0.83151 0.84485 0.85432 0.87968 0.88571 0.91998 0.93744 0.95261 0.97436 0.98223 1.01216 1.01943 1.02999 1.06257 1.07039 1.08678 1.10318 1.12950 1.14020 1.17076 1.23006 1.29037 1.29786 1.39996 1.45448 1.61357 1.68648 1.70296 1.77357 22.23753 22.46881 22.48532 22.55551 22.56059 22.59264 22.66759 22.68416 22.76137 31.48336 41.46543 41.49777 41.54712 41.55552 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 O O O O N C C C C C C C C C H H H H H H H H H H H -0.409960 -0.448813 -0.377390 -0.424205 -0.403843 0.134704 -0.351745 0.252776 0.187927 -0.285786 -0.318890 -0.527299 -0.407477 0.343319 0.226238 0.241176 0.315414 0.195081 0.225724 0.234217 0.252596 0.256349 0.386996 0.340507 0.362384 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 O O O O N C C C C C C C C C -0.022963 -0.108307 -0.377390 -0.061822 -0.088429 0.134704 0.115670 0.252776 0.187927 -0.090705 0.141051 -0.274703 -0.151128 0.343319 0.00000 3.84905430e-01 -7.94851608e-01 -3.96807840e-01 1.88178174e+02 -7.37174195e+00 1.22660915e+02 1.38992760e+01 6.89137638e+00 6.45108996e+01 -10.3373 -3.3277 -0.0010 -0.0004 -0.0003 6.9381 32.2587 45.5359 65.3072 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.9734 45.2776 65.2874 102.3398 125.4355 171.1176 221.9433 236.1225 277.4842 297.2855 327.6968 346.3734 379.9024 403.9775 420.8951 426.4039 490.7893 514.6664 543.4343 574.6570 605.7341 619.2189 669.5199 730.3083 741.7851 784.3356 795.7734 838.8086 857.4879 873.0526 924.0526 957.7258 960.5067 993.6838 1031.2166 1072.7607 1117.2574 1135.3887 1157.5389 1174.0896 1184.6645 1235.3695 1259.4320 1305.4961 1328.0632 1330.0461 1345.0138 1351.6781 1370.1267 1416.2342 1419.3594 1439.4587 1466.4430 1487.9140 1519.9056 1573.9648 1596.6962 1650.5778 2701.7814 3001.2726 3016.4855 3083.6611 3093.0374 3117.9767 3148.5074 3183.9757 3566.8177 3579.7093 3585.4865 5.1312 6.0845 4.9126 3.2177 5.0460 3.6085 5.6082 4.6515 1.1774 5.4804 3.9776 4.1437 4.0671 1.1257 6.6688 2.4027 2.9306 2.8524 1.5301 5.0547 5.9599 5.6258 3.3838 7.5174 2.9114 3.3231 1.8385 1.7571 2.8035 2.5293 1.3547 3.3560 1.0637 2.5387 3.7822 1.9814 2.0978 1.5631 2.1364 1.2524 1.5342 1.6849 1.3021 2.5121 1.4777 1.5529 2.0965 1.3864 1.2374 3.1661 2.1762 1.4916 1.0862 2.5563 2.6428 3.6397 4.5771 4.1222 1.0719 1.0634 1.0593 1.1019 1.1050 1.0891 1.0923 1.0950 1.0662 1.0660 1.0774 0.0031 0.0073 0.0123 0.0199 0.0468 0.0623 0.1628 0.1528 0.0534 0.2854 0.2517 0.2929 0.3458 0.1082 0.6961 0.2574 0.4159 0.4452 0.2662 0.9835 1.2884 1.2709 0.8937 2.3623 0.9439 1.2045 0.6860 0.7284 1.2145 1.1359 0.6815 1.8136 0.5782 1.4769 2.3697 1.3435 1.5428 1.1872 1.6866 1.0171 1.2686 1.5150 1.2169 2.5225 1.5356 1.6185 2.2346 1.4924 1.3686 3.7415 2.5830 1.8210 1.3763 3.3344 3.5971 5.3126 6.8752 6.6169 4.6100 5.6434 5.6791 6.1737 6.2283 6.2382 6.3795 6.5406 7.9917 8.0484 8.1609 0.2590 2.8680 8.5776 3.2152 1.4443 10.2388 2.1714 10.0765 196.6007 3.5732 12.0940 15.8692 13.6751 152.7650 6.1185 4.2827 11.3731 33.0377 46.8257 9.3274 17.9727 0.7064 22.0393 0.1497 4.6134 9.7449 15.5993 64.5715 27.2073 13.1754 0.4421 24.3786 143.2051 75.5303 22.6921 4.1505 12.2945 353.7239 44.5298 35.8878 8.8422 9.1999 5.3965 249.6141 42.3748 54.7642 81.2311 29.3828 11.8616 91.1940 10.7862 17.5461 7.6541 175.3064 363.0216 103.1797 120.4863 304.5411 505.8854 29.4931 29.6771 16.7379 37.1693 19.8947 4.7555 3.1125 4.3113 61.6129 22.2777 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.09 -0.05 0.15 0.13 0.21 0.20 -0.04 -0.06 -0.10 -0.01 0.03 0.09 0.00 -0.07 -0.07 -0.01 -0.02 -0.09 -0.01 -0.10 -0.03 -0.01 -0.05 -0.09 -0.05 -0.03 0.06 0.04 0.01 -0.21 0.07 0.10 0.00 -0.06 -0.02 0.13 0.04 0.02 -0.16 -0.01 0.01 0.03 -0.05 -0.19 0.11 -0.05 -0.17 -0.17 0.00 -0.08 0.00 0.08 0.02 -0.37 0.05 0.05 0.03 0.10 0.20 -0.15 -0.09 -0.02 0.26 0.07 0.05 -0.26 -0.08 -0.06 0.05 0.17 0.27 0.15 -0.05 0.02 0.22 0.04 0.04 -0.08 0.25 -0.22 0.03 0.03 0.11 -0.14 -0.10 -0.11 0.20 -0.03 0.11 -0.07 -0.02 0.06 -0.10 -0.05 0.09 0.08 -0.01 0.10 -0.12 0.00 0.03 -0.05 -0.06 0.05 -0.09 0.06 -0.13 0.17 -0.02 -0.03 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