Gaussian 09 GINC-KIMIK2133 CBGUSER 000050851 EM64L-G09RevD.01 16-May-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 152.10909999999996 0 1 AuxInfo=1/0/N:12,10,11,4,8,9,6,5,7,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3/rA:26ONNCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s1s4;s2s4;s1;s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s6;s6;s2;s8;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26798.inp" -scrdir="/scratch/" chk=000050851.chk nprocshared=8 mem=31GB #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 000050851 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 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 5 7 3 6 19 25 26 5 6 13 14 15 16 17 18 8 9 10 20 11 21 12 22 12 23 24 1.4209 1.3708 1.4272 1.4579 1.0195 1.0198 1.0193 1.5227 1.5252 1.0979 1.0977 1.0979 1.0961 1.0978 1.0975 1.3899 1.39 1.3949 1.0856 1.3948 1.0863 1.3946 1.0862 1.395 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 6 2 2 25 5 5 5 6 6 13 1 1 1 4 4 15 2 2 2 4 4 17 1 1 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 6 19 19 25 26 26 6 13 14 13 14 14 4 15 16 15 16 16 4 17 18 17 18 18 8 9 9 10 20 20 11 21 21 12 22 22 12 23 23 11 24 24 116.8251 108.2516 109.283 109.9373 109.4801 108.7855 105.8424 111.5257 109.1726 109.188 110.411 110.5529 105.8182 108.8672 111.6433 109.1275 107.7267 110.0342 109.4246 110.3087 110.5797 109.9586 109.0984 109.115 107.7257 119.6543 119.6365 120.7092 119.6448 122.6668 117.6643 119.6372 120.5811 119.7817 120.0081 120.0257 119.9651 120.0057 120.0016 119.9928 119.9951 120.0085 119.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 6 6 19 19 3 3 3 19 19 19 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 1 1 9 9 1 1 8 8 7 7 20 20 7 7 21 21 8 8 22 22 9 9 23 23 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 7 7 3 3 3 3 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 15 16 8 9 25 26 25 26 4 17 18 4 17 18 1 15 16 1 15 16 1 15 16 2 17 18 2 17 18 2 17 18 10 20 10 20 11 21 11 21 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 24 -150.8289 -32.0276 89.0579 -29.9993 150.0256 68.9233 -175.8514 -50.7975 64.4279 -178.968 -58.1965 60.6423 -59.659 61.1125 179.9513 179.363 58.1356 -61.0862 57.0829 -64.1446 176.6336 -58.1671 -179.3946 61.3836 -179.1096 59.2369 -58.2145 -57.5448 -179.1984 63.3502 59.2077 -62.4459 -179.8973 -179.9649 -1.7898 0.0099 178.185 179.9676 -0.0289 -0.0072 179.9963 -0.0107 179.5865 -178.2763 1.3209 0.0053 -179.9805 -179.9981 0.0161 0.009 179.9026 -179.5885 0.3051 -0.0063 -179.8999 179.9796 0.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4529 LenP2D= 15390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.56D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00448 0.00541 0.00923 0.00938 0.01895 0.02156 0.02158 0.02159 0.02164 0.02175 0.02189 0.02193 0.02199 0.02252 0.02647 0.03133 0.03686 0.04503 0.04933 0.05497 0.05550 0.05727 0.08217 0.09074 0.11107 0.11959 0.12568 0.12818 0.13580 0.15589 0.15970 0.16000 0.16001 0.16003 0.16112 0.16902 0.21578 0.21961 0.21980 0.22047 0.22141 0.23048 0.23515 0.24239 0.29119 0.30064 0.31003 0.33891 0.33927 0.33949 0.33968 0.34066 0.34227 0.35241 0.35249 0.35256 0.35294 0.35407 0.37328 0.38922 0.42341 0.43016 0.43602 0.44355 0.44433 0.46370 0.46537 0.47199 0.47906 0.49903 0.53484 RFO step: Lambda=-1.00303655D-07. 1 2 3 0.00290684 0.00000544 0.00000000 0.00000365 0.00000184 0.00000184 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.78490 2.65454 2.68753 2.79658 1.95480 1.94181 1.92716 2.89092 2.91554 2.08700 2.09475 2.09808 2.09906 2.11654 2.08742 2.67970 2.67979 2.67403 2.06741 2.66137 2.06829 2.66782 2.07138 2.67863 2.07090 2.06930 2.05655 1.98249 1.99063 1.94776 2.06326 1.98146 2.01838 1.94980 1.91524 1.89392 1.90660 1.92495 1.87168 1.86504 1.91429 1.91313 1.93664 1.93985 1.89478 1.91428 1.96453 1.86986 1.91420 1.93427 1.86604 2.17212 2.01246 2.09860 2.08133 2.11526 2.08659 2.09048 2.07019 2.12252 2.11024 2.07900 2.09395 2.10412 2.08365 2.09541 2.08160 2.10079 2.10080 -3.13017 -1.02955 1.04919 -0.00820 3.13263 1.45432 -2.38029 -0.80418 1.64440 3.09031 -1.05662 0.98969 -0.91289 1.22336 -3.01351 -3.12124 1.07568 -1.03458 1.04464 -1.04162 3.13130 -0.99536 -3.08162 1.09130 3.13763 0.97173 -1.08454 -1.02326 3.09403 1.03776 1.02973 -1.13617 3.09074 3.14055 -0.00063 -0.00024 -3.14143 -3.14051 -0.00070 0.00035 3.14017 0.00001 -3.14142 3.14120 -0.00023 -0.00023 3.14058 -3.13999 0.00083 0.00011 -3.14092 3.14154 0.00050 0.00000 3.14104 -3.14081 0.00022 0.00009 0.00005 0.00010 0.00007 -0.00007 -0.00002 0.00004 0.00000 -0.00003 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00005 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 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 0.00000 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 -0.00024 -0.00003 0.00017 -0.00004 0.00005 -0.00002 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00004 0.00004 0.00006 0.00000 0.00000 -0.00003 -0.00007 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00001 -0.00001 -0.00004 -0.00013 -0.00006 0.00001 -0.00020 -0.00020 0.00000 -0.00008 -0.00013 0.00008 0.00007 -0.00001 0.00008 0.00003 0.00015 0.00002 -0.00005 0.00000 -0.00015 0.00006 0.00002 -0.00001 0.00000 -0.00001 -0.00007 -0.00012 0.00005 0.00007 -0.00003 -0.00017 0.00019 -0.00007 0.00002 0.00004 0.00000 0.00000 0.00001 0.00002 -0.00005 0.00002 0.00001 -0.00001 0.00000 0.00111 0.00115 0.00108 -0.00098 -0.00084 0.00066 0.00018 0.00081 0.00033 0.00017 0.00022 0.00015 -0.00001 0.00004 -0.00003 -0.00165 -0.00182 -0.00160 -0.00159 -0.00176 -0.00154 -0.00165 -0.00182 -0.00161 -0.00020 -0.00026 -0.00017 -0.00037 -0.00044 -0.00035 -0.00024 -0.00030 -0.00022 0.00009 -0.00001 -0.00006 -0.00016 -0.00011 -0.00011 0.00003 0.00003 0.00003 0.00001 0.00013 0.00011 0.00003 0.00000 0.00003 0.00000 0.00002 0.00003 0.00005 0.00005 -0.00006 -0.00006 -0.00002 -0.00002 0.00012 0.00013 0.00013 0.00016 -0.00016 -0.00003 0.00008 0.00000 -0.00008 0.00000 0.00000 -0.00001 -0.00006 -0.00010 -0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00025 -0.00008 -0.00005 -0.00004 0.00005 -0.00022 -0.00012 -0.00004 -0.00001 0.00012 0.00003 0.00000 -0.00011 -0.00002 -0.00004 -0.00006 -0.00003 0.00005 0.00010 -0.00022 -0.00002 0.00016 0.00019 -0.00014 0.00002 0.00019 -0.00016 -0.00003 -0.00001 0.00012 -0.00010 0.00005 -0.00008 0.00003 0.00001 0.00005 -0.00006 -0.00003 0.00006 -0.00002 0.00001 -0.00003 0.00002 0.00041 0.00033 0.00040 -0.00005 -0.00005 -0.00007 -0.00052 0.00010 -0.00035 0.00012 0.00020 0.00031 -0.00005 0.00003 0.00014 -0.00222 -0.00215 -0.00228 -0.00223 -0.00215 -0.00229 -0.00216 -0.00209 -0.00222 -0.00200 -0.00196 -0.00202 -0.00201 -0.00197 -0.00203 -0.00212 -0.00208 -0.00215 0.00003 0.00024 0.00003 0.00024 -0.00007 -0.00012 -0.00007 -0.00012 0.00001 0.00001 -0.00020 -0.00020 0.00007 -0.00001 0.00012 0.00003 -0.00001 -0.00008 -0.00001 -0.00008 -0.00003 0.00004 0.00006 0.00012 -0.00012 0.00011 0.00030 0.00013 -0.00011 -0.00005 0.00006 0.00004 -0.00011 0.00000 -0.00001 0.00003 -0.00002 -0.00004 -0.00001 0.00001 -0.00003 -0.00005 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 0.00000 0.00020 -0.00020 -0.00011 -0.00002 -0.00014 -0.00041 -0.00011 -0.00012 -0.00014 0.00020 0.00009 -0.00001 -0.00003 0.00001 0.00011 -0.00004 -0.00008 0.00005 -0.00005 -0.00016 0.00000 0.00015 0.00019 -0.00014 -0.00004 0.00007 -0.00011 0.00004 -0.00004 -0.00005 0.00009 -0.00002 -0.00006 0.00008 0.00001 0.00004 -0.00005 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00002 0.00152 0.00149 0.00147 -0.00102 -0.00089 0.00059 -0.00035 0.00091 -0.00002 0.00029 0.00042 0.00046 -0.00006 0.00007 0.00011 -0.00387 -0.00396 -0.00388 -0.00381 -0.00390 -0.00383 -0.00382 -0.00391 -0.00383 -0.00219 -0.00221 -0.00220 -0.00238 -0.00240 -0.00238 -0.00236 -0.00238 -0.00236 0.00011 0.00023 -0.00003 0.00008 -0.00018 -0.00022 -0.00004 -0.00009 0.00005 0.00003 -0.00007 -0.00009 0.00010 -0.00002 0.00015 0.00003 0.00001 -0.00005 0.00003 -0.00003 -0.00009 -0.00002 0.00003 0.00010 2.78478 2.65464 2.68783 2.79671 1.95470 1.94176 1.92722 2.89096 2.91543 2.08700 2.09474 2.09811 2.09904 2.11650 2.08741 2.67972 2.67976 2.67398 2.06738 2.66136 2.06827 2.66781 2.07137 2.67857 2.07089 2.06930 2.05675 1.98229 1.99052 1.94773 2.06313 1.98105 2.01827 1.94968 1.91510 1.89412 1.90670 1.92494 1.87166 1.86505 1.91440 1.91308 1.93655 1.93990 1.89473 1.91412 1.96453 1.87001 1.91440 1.93413 1.86600 2.17219 2.01236 2.09864 2.08129 2.11521 2.08668 2.09046 2.07013 2.12259 2.11025 2.07905 2.09389 2.10411 2.08366 2.09541 2.08162 2.10075 2.10082 -3.12865 -1.02806 1.05066 -0.00923 3.13174 1.45491 -2.38063 -0.80326 1.64438 3.09060 -1.05621 0.99015 -0.91295 1.22343 -3.01340 -3.12511 1.07172 -1.03846 1.04082 -1.04553 3.12747 -0.99918 -3.08553 1.08747 3.13543 0.96951 -1.08674 -1.02564 3.09162 1.03537 1.02737 -1.13856 3.08838 3.14066 -0.00040 -0.00028 -3.14134 -3.14069 -0.00092 0.00031 3.14008 0.00006 -3.14139 3.14113 -0.00031 -0.00013 3.14057 -3.13984 0.00086 0.00012 -3.14098 3.14157 0.00047 -0.00009 3.14101 -3.14078 0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000020 0.009285 0.002907 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.921012e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 5 7 3 6 19 25 26 5 6 13 14 15 16 17 18 8 9 10 20 11 21 12 22 12 23 24 1.4737 1.4047 1.4222 1.4799 1.0344 1.0276 1.0198 1.5298 1.5428 1.1044 1.1085 1.1103 1.1108 1.12 1.1046 1.418 1.4181 1.415 1.094 1.4083 1.0945 1.4117 1.0961 1.4175 1.0959 1.095 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 5 3 3 6 2 2 25 5 5 5 6 6 13 1 1 1 4 4 15 2 2 2 4 4 17 1 1 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 6 19 19 25 26 26 6 13 14 13 14 14 4 15 16 15 16 16 4 17 18 17 18 18 8 9 9 10 20 20 11 21 21 12 22 22 12 23 23 11 24 24 117.8317 113.5885 114.0545 111.5982 118.2162 113.5294 115.6448 111.7152 109.7352 108.5135 109.2402 110.2913 107.2396 106.859 109.681 109.614 110.9611 111.1451 108.5628 109.6804 112.5592 107.1349 109.6759 110.8254 106.9162 124.4535 115.3055 120.241 119.2514 121.1957 119.5529 119.7757 118.6131 121.6112 120.9078 119.118 119.9742 120.5574 119.3843 120.0583 119.2668 120.3663 120.3669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 6 6 19 19 3 3 3 19 19 19 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 1 1 9 9 1 1 8 8 7 7 20 20 7 7 21 21 8 8 22 22 9 9 23 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 7 7 3 3 3 3 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 15 16 8 9 25 26 25 26 4 17 18 4 17 18 1 15 16 1 15 16 1 15 16 2 17 18 2 17 18 2 17 18 10 20 10 20 11 21 11 21 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 -179.3455 -58.9888 60.1143 -0.4701 179.4862 83.3264 -136.3804 -46.0758 94.2174 177.0618 -60.5401 56.7048 -52.3045 70.0935 -172.6615 -178.8341 61.6322 -59.2772 59.8533 -59.6805 179.4102 -57.0301 -176.5638 62.5268 179.7728 55.6758 -62.1398 -58.6282 177.2748 59.4592 58.9991 -65.0979 177.0866 179.9404 -0.0362 -0.014 -179.9905 -179.938 -0.04 0.0203 179.9183 0.0005 -179.9898 179.9775 -0.0129 -0.0133 179.9422 -179.9081 0.0474 0.0064 -179.9617 179.9967 0.0287 0.0 179.9681 -179.9552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 AuxInfo=1/0/N:12,10,11,4,8,9,6,5,7,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3/rA:26ONNCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s1s4;s2s4;s1;s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s6;s6;s2;s8;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.843579 0.000000 6.054412 1.427211 0.000000 2.395176 2.448566 3.699458 0.000000 1.420862 3.802254 4.857713 1.522732 0.000000 3.754592 1.457926 2.337912 1.525236 2.519804 0.000000 1.370839 6.024263 7.162268 3.614071 2.378231 4.841376 0.000000 2.386740 6.517902 7.466524 4.251429 2.775328 5.170016 1.389931 0.000000 2.386609 6.980239 8.202929 4.598497 3.606689 5.938985 1.390027 2.416071 0.000000 3.658451 7.830650 8.742361 5.595109 4.144919 6.481812 2.407366 1.394851 2.789768 0.000000 3.658291 8.219376 9.379005 5.863079 4.741834 7.110181 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0.05677 0.01556 0.00652 -0.08301 0.07867 -0.20954 -0.33748 0.23468 0.43202 -1.09997 0.28491 -0.26299 0.02967 0.71406 0.06164 1.39349 0.19649 -0.29598 1.05321 0.18936 0.35651 1.18283 -0.17177 0.82315 -0.73314 -0.25234 0.22711 -0.12807 -0.38277 -0.05037 -0.04772 0.04666 -0.00982 -0.07505 0.02449 0.09437 0.13634 -0.26114 -0.23066 0.11298 0.03893 0.06612 0.24547 -0.02296 -0.01700 -0.03986 0.00286 0.00235 -0.02928 0.00170 0.00217 -0.00022 0.00159 -0.06755 0.05934 -0.00535 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13219 0.85949 0.93594 0.88908 0.98694 1.19999 1.29333 0.14665 0.36396 0.44312 1.15948 0.83079 0.85398 0.77284 0.86480 0.97893 1.15988 0.08905 0.22546 0.32862 1.15953 0.83084 0.86269 0.79556 0.90283 1.02332 1.09038 0.16331 0.32065 0.36499 1.17423 0.81416 0.72546 0.60569 0.85835 0.89149 0.93971 0.07713 0.13522 0.20167 1.17433 0.81416 0.74486 0.60676 0.80404 0.84999 0.96773 0.03832 0.11384 0.18824 1.17429 0.81423 0.73531 0.59811 0.82037 0.88469 0.94821 0.05034 0.11607 0.22718 1.17439 0.81400 0.77986 0.24462 0.80090 0.95190 0.81793 -0.03592 -0.06666 0.15038 1.17427 0.81412 0.74962 0.50426 0.92641 0.92024 0.81729 0.08176 0.12066 0.25988 1.17431 0.81410 0.75042 0.52426 0.90992 0.94145 0.79939 0.05916 0.19410 0.22068 1.17438 0.81409 0.75507 0.51738 0.90545 0.94275 0.77438 0.00645 0.13562 0.20956 1.17439 0.81414 0.75779 0.49822 0.91192 0.93219 0.77752 0.06663 0.03595 0.23013 1.17435 0.81417 0.75327 0.51148 0.92418 0.91470 0.79552 0.15813 -0.01809 0.22933 0.51255 0.24514 0.51665 0.28034 0.51836 0.27343 0.52241 0.27697 0.52273 0.30826 0.51605 0.25016 0.51925 0.24898 0.52066 0.22588 0.51586 0.22976 0.52096 0.24962 0.52027 0.24666 0.52044 0.24782 0.51703 0.24598 0.51018 0.21603 -1.4719 0.7516 -2.0178 2.6083 -56.2513 -70.1362 -76.9190 2.9576 15.5082 -2.8691 11.5175 -2.3674 -9.1502 2.9576 15.5082 -2.8691 -57.9465 -5.2893 -3.5960 29.3229 -24.6935 -49.5617 8.3488 -2.1690 -2.3497 1.6279 -3471.0730 -378.4121 -170.7918 139.7140 352.2729 18.3177 -4.6786 -7.0550 3.4840 -821.8588 -851.7128 -100.1629 -42.4407 20.4903 3.7112 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 0 152.10909999999996 AuxInfo=1/0/N:12,10,11,4,8,9,6,5,7,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3/rA:26ONNCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s1s4;s2s4;s1;s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s6;s6;s2;s8;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.883193 0.000000 6.160279 1.422181 0.000000 2.412426 2.471494 3.766765 0.000000 1.473704 3.836686 4.968169 1.529809 0.000000 3.804856 1.479888 2.428393 1.542839 2.543074 0.000000 1.404720 6.193807 7.405921 3.734318 2.465368 4.994378 0.000000 2.497580 6.720781 7.768203 4.399637 2.898108 5.353197 1.418038 0.000000 2.384775 7.249758 8.543769 4.786258 3.737302 6.184341 1.418084 2.459130 0.000000 3.763020 8.135297 9.167351 5.806080 4.312190 6.759636 2.444209 1.415037 2.823701 0.000000 3.687647 8.569889 9.823956 6.098450 4.908885 7.426600 2.444985 2.831650 1.408336 2.441074 0.000000 4.234816 8.969620 10.111955 6.537587 5.150372 7.684122 2.833225 2.459189 2.454065 1.411749 1.417468 0.000000 2.650785 2.702021 4.023420 1.104393 2.168180 2.173248 3.984442 4.803275 4.862789 6.164301 6.206593 6.771281 0.000000 2.610140 2.722873 4.074133 1.108494 2.155457 2.189818 3.953227 4.785153 4.825491 6.146960 6.174362 6.747211 1.781595 0.000000 2.122865 4.176839 5.149218 2.188195 1.110257 2.820708 2.750478 2.838647 4.069476 4.189113 5.095757 5.154650 2.521302 3.090168 0.000000 2.122410 4.165469 5.154564 2.190914 1.110776 2.804855 2.757654 2.847370 4.078786 4.200713 5.107876 5.167705 3.100549 2.526482 1.803245 0.000000 4.103307 2.171702 2.754337 2.190537 2.760771 1.120025 5.146423 5.317228 6.405888 6.682081 7.567374 7.696440 3.100394 2.565138 3.132126 2.556520 0.000000 4.160266 2.091290 2.634474 2.193701 2.823529 1.104617 5.216712 5.402608 6.467464 6.768684 7.635883 7.775910 2.519271 3.110195 2.649545 3.190639 1.787349 0.000000 4.938637 1.034438 2.071705 2.644299 4.086073 2.094547 6.291587 6.952909 7.235677 8.358559 8.588944 9.095522 2.937014 2.453226 4.657161 4.346115 2.561860 2.971920 0.000000 2.788296 6.223866 7.132587 4.111054 2.591760 4.781300 2.194273 1.094028 3.457418 2.174016 3.925580 3.443798 4.642454 4.633253 2.345992 2.350793 4.636347 4.729071 6.559590 0.000000 2.561386 7.153570 8.516820 4.769583 4.032296 6.269689 2.166893 3.440144 1.094491 3.917944 2.190248 3.455213 4.702761 4.658789 4.500660 4.508650 6.601469 6.649738 7.033909 4.350027 0.000000 4.660075 8.699349 9.618614 6.491611 4.964057 7.266551 3.434219 2.171024 3.919814 1.096126 3.437119 2.177332 6.914359 6.903104 4.709743 4.720944 7.090239 7.181912 8.992893 2.488034 5.014001 0.000000 4.551834 9.413588 10.711345 6.953040 5.868840 8.346152 3.435323 3.927510 2.167693 3.436537 1.095874 2.183176 6.981777 6.947065 6.097023 6.109722 8.528929 8.592385 9.372058 5.021453 2.519825 4.346683 0.000000 5.329530 10.050994 11.174649 7.626936 6.223364 8.747925 3.928250 3.450876 3.446038 2.180620 2.185782 1.095026 7.857194 7.834691 6.181837 6.195883 8.728898 8.809920 10.183592 4.345422 4.363580 2.512953 2.519948 0.000000 6.649564 2.111955 1.027560 4.308840 5.422906 2.936808 7.856702 8.151267 9.021247 9.533065 10.277056 10.516225 4.754366 4.463663 5.692097 5.410163 2.877963 3.279351 2.439828 7.470582 9.027767 9.937319 11.180649 11.566199 0.000000 6.834721 2.054416 1.019808 4.440645 5.711677 3.226975 8.111375 8.530564 9.199364 9.931163 10.502385 10.841407 4.475072 4.772288 5.819041 6.020826 3.719349 3.272582 2.638791 7.924483 9.109858 10.404100 11.359589 11.909368 1.732900 0.000000 4.0086390 0.2692813 0.2540152 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4494 LenP2D= 15164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.84D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 144 144 144 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -535.083734218379 -535.156301891678 -0.072567673299 -535.288668988881 -0.132367097203 -535.290240854981 -0.001571866100 -535.298705590248 -0.008464735267 -535.299153102197 -0.000447511949 -535.299157224864 -0.000004122666 -535.299160090850 -0.000002865986 -535.299016506462 0.000143584387 -535.299016627536 -0.000000121073 -535.299016652697 -0.000000025161 -535.299016715904 -0.000000063208 -535.299016719858 -0.000000003954 -535.299016719920 -0.000000000061 -535.299016719938 -0.000000000018 -535.299016719949 -0.000000000011 -535.299016720 16 5.334870203768e+02 -2.560260648674e+03 8.350860003237e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532137. IVT= 86386 IEndB= 86386 NGot= 4160749568 MDV= 4099871332 LenX= 4099871332 LenY= 4099848987 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.79093678e-01 2.95684860e-01 -7.93876771e-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 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002295854 -0.033871179 -0.001110515 0.005705778 -0.005170362 0.012488545 -0.015976709 0.004158462 0.004450337 0.002554212 -0.006754524 -0.002704393 -0.023939904 0.008557422 0.000006222 0.012273769 -0.006551041 0.004612134 -0.002421319 0.006186085 -0.002796309 0.006115533 0.021965528 -0.001759226 0.003744198 -0.018936640 0.001815667 0.003326461 0.007290034 -0.000084392 0.004454817 -0.006190333 0.001098385 0.015021421 0.006131994 0.004500350 -0.000476211 -0.000818531 0.005128708 -0.001170979 -0.003787521 -0.006516714 0.004802384 0.005821248 0.004320484 -0.001761506 0.008600538 -0.005943595 0.000573458 0.011733447 -0.010884327 -0.004255474 0.002298141 0.004599165 0.004363347 -0.014516478 -0.011432657 -0.006207775 0.001296333 -0.001970471 -0.004498186 -0.004711805 -0.000579474 0.001224652 0.006325992 -0.000533926 0.003617371 -0.004747903 0.002042595 0.005977142 0.001948542 0.001944444 -0.004297762 0.017444666 -0.014010436 -0.006452865 -0.003702114 0.013319399 0.033871179 0.008651687 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -535.318250965895 -535.318327988558 -0.000077022663 -535.318326108139 0.000001880418 -535.318329130834 -0.000003022695 -535.318244836139 0.000084294695 -535.318244815335 0.000000020804 -535.318244965756 -0.000000150422 -535.318244998881 -0.000000033124 -535.318245002954 -0.000000004074 -535.318245002979 -0.000000000024 -535.318245003003 -0.000000000024 -535.318245003 11 5.326124215302e+02 -2.532900641869e+03 8.220998087375e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532137. IVT= 86386 IEndB= 86386 NGot= 4160749568 MDV= 4099871332 LenX= 4099871332 LenY= 4099848987 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -18.785256 -14.006222 -13.994709 -9.959505 -9.952735 -9.918205 -9.904933 -9.903503 -9.902449 -9.898159 -9.897111 -9.896977 -0.961391 -0.872538 -0.769078 -0.732674 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0.25049 0.51698 0.23634 0.51208 0.23889 0.51632 0.26194 0.51613 0.25792 0.51588 0.25760 0.50061 0.23579 0.49997 0.19901 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 O N N C C C C C C C C C H H H H H H H H H H H H H H -0.270444 -0.287602 -0.585322 -0.418876 -0.290590 -0.316979 0.364105 -0.352290 -0.379770 -0.222742 -0.197116 -0.258345 0.239945 0.199484 0.206359 0.200824 0.168286 0.223344 0.243191 0.246686 0.249030 0.221733 0.225946 0.226520 0.263601 0.301020 0.00000 -6.63235568e-01 2.89453272e-01 -6.37479549e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6858 0.7357 -1.6203 2.4512 -56.6731 -69.8093 -74.7231 2.1740 7.9507 -0.1777 10.3954 -2.7408 -7.6546 2.1740 7.9507 -0.1777 -47.8116 -7.1557 -6.6527 28.1553 -20.0417 -37.3224 -13.7106 -1.6721 -3.7038 -2.9666 -3821.5241 -383.5746 -108.9330 76.2363 140.5647 27.1222 10.2165 -37.3321 14.3772 -888.5460 -842.0394 -91.1336 -12.8853 -0.1813 -3.9567 0 -535.318245 8.505E-9 3.983E-5 7.7287322,-2.0377205,-5.6910116,1.6162816,5.911173,-0.1321365 C01 [X(C9H14N2O1)] -0.6632356 0.2894533 -0.6374795 @ 0.000026729 -0.000088296 -0.000025101 0.000018729 -0.000182863 -0.000048541 -0.000032012 0.000092104 -0.000056236 -0.000019248 0.000002095 0.000015922 -0.000096414 0.000111029 -0.000013418 0.000082499 0.000085319 -0.000042441 0.000055140 0.000058608 0.000016159 -0.000024366 -0.000027997 -0.000008574 0.000023616 0.000006116 -0.000011172 0.000011449 -0.000009381 0.000009670 -0.000010044 -0.000016067 -0.000020062 -0.000021702 0.000004614 0.000015064 0.000006827 -0.000014517 -0.000016022 -0.000019219 0.000003873 0.000000344 0.000001883 -0.000015793 -0.000005814 0.000016146 -0.000032492 0.000016318 -0.000010567 -0.000003763 0.000051885 0.000013028 -0.000019733 0.000012942 0.000008230 0.000058711 0.000043683 0.000019038 0.000001182 0.000022861 -0.000009934 0.000006130 -0.000013559 0.000004645 -0.000008237 0.000016571 -0.000001707 0.000009293 -0.000013088 -0.000002540 0.000001468 -0.000001553 -0.000012134 0.000002727 0.000036187 -0.000028072 -0.000024131 0.000017975 152.10909999999996 AuxInfo=1/0/N:12,10,11,4,8,9,6,5,7,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3/rA:26ONNCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s1s4;s2s4;s1;s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s6;s6;s2;s8;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000050851 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:12,10,11,4,8,9,6,5,7,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3/rA:26ONNCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s1s4;s2s4;s1;s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s6;s6;s2;s8;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27796.inp" -scrdir="/scratch/" chk=000050851-Freq.chk nprocshared=8 mem=31GB #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 000050851 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 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000221 0.000050 0.035611 0.011670 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.442065e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 642.8701627940 148 344 148 45 45 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 26 26 26 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 0 152.10909999999996 AuxInfo=1/0/N:12,10,11,4,8,9,6,5,7,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3/rA:26ONNCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s1s4;s2s4;s1;s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s6;s6;s2;s8;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.883192 0.000000 6.160279 1.422181 0.000000 2.412427 2.471494 3.766765 0.000000 1.473704 3.836686 4.968170 1.529810 0.000000 3.804856 1.479887 2.428393 1.542840 2.543075 0.000000 1.404720 6.193807 7.405921 3.734318 2.465367 4.994378 0.000000 2.497581 6.720781 7.768204 4.399637 2.898107 5.353198 1.418038 0.000000 2.384775 7.249758 8.543769 4.786258 3.737301 6.184341 1.418084 2.459130 0.000000 3.763020 8.135297 9.167351 5.806080 4.312190 6.759637 2.444209 1.415037 2.823701 0.000000 3.687647 8.569889 9.823957 6.098451 4.908885 7.426601 2.444986 2.831650 1.408336 2.441074 0.000000 4.234816 8.969620 10.111955 6.537587 5.150371 7.684122 2.833225 2.459189 2.454066 1.411748 1.417468 0.000000 2.650785 2.702019 4.023420 1.104393 2.168181 2.173248 3.984442 4.803275 4.862789 6.164301 6.206593 6.771282 0.000000 2.610140 2.722872 4.074133 1.108494 2.155458 2.189818 3.953227 4.785154 4.825491 6.146960 6.174363 6.747211 1.781594 0.000000 2.122865 4.176839 5.149219 2.188195 1.110257 2.820709 2.750477 2.838647 4.069476 4.189113 5.095758 5.154650 2.521303 3.090168 0.000000 2.122410 4.165468 5.154564 2.190914 1.110777 2.804855 2.757654 2.847371 4.078787 4.200714 5.107877 5.167705 3.100549 2.526482 1.803245 0.000000 4.103306 2.171702 2.754338 2.190536 2.760771 1.120024 5.146422 5.317228 6.405888 6.682081 7.567374 7.696439 3.100393 2.565137 3.132125 2.556519 0.000000 4.160265 2.091290 2.634474 2.193701 2.823529 1.104617 5.216712 5.402608 6.467463 6.768684 7.635883 7.775910 2.519270 3.110195 2.649545 3.190639 1.787349 0.000000 4.938637 1.034438 2.071705 2.644298 4.086073 2.094547 6.291587 6.952909 7.235677 8.358559 8.588944 9.095522 2.937013 2.453225 4.657160 4.346114 2.561860 2.971919 0.000000 2.788296 6.223865 7.132587 4.111054 2.591759 4.781300 2.194273 1.094028 3.457418 2.174017 3.925581 3.443799 4.642453 4.633253 2.345991 2.350794 4.636347 4.729070 6.559590 0.000000 2.561386 7.153569 8.516820 4.769583 4.032295 6.269689 2.166893 3.440144 1.094491 3.917944 2.190248 3.455213 4.702761 4.658789 4.500661 4.508650 6.601468 6.649738 7.033909 4.350027 0.000000 4.660075 8.699349 9.618615 6.491611 4.964057 7.266551 3.434219 2.171024 3.919814 1.096126 3.437119 2.177331 6.914359 6.903104 4.709743 4.720944 7.090239 7.181912 8.992892 2.488035 5.014000 0.000000 4.551834 9.413587 10.711345 6.953040 5.868839 8.346152 3.435323 3.927510 2.167693 3.436537 1.095873 2.183176 6.981777 6.947065 6.097022 6.109723 8.528929 8.592385 9.372057 5.021453 2.519825 4.346682 0.000000 5.329530 10.050994 11.174649 7.626936 6.223364 8.747925 3.928251 3.450876 3.446038 2.180620 2.185782 1.095026 7.857194 7.834692 6.181837 6.195883 8.728898 8.809920 10.183592 4.345422 4.363580 2.512953 2.519948 0.000000 6.649564 2.111955 1.027560 4.308839 5.422907 2.936808 7.856702 8.151267 9.021247 9.533066 10.277056 10.516225 4.754365 4.463663 5.692097 5.410162 2.877963 3.279351 2.439828 7.470582 9.027766 9.937319 11.180648 11.566199 0.000000 6.834721 2.054416 1.019808 4.440645 5.711677 3.226975 8.111374 8.530564 9.199364 9.931163 10.502385 10.841407 4.475072 4.772287 5.819041 6.020825 3.719349 3.272582 2.638791 7.924483 9.109858 10.404100 11.359589 11.909368 1.732900 0.000000 C9H14N2O 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 0 152.10909999999996 AuxInfo=1/0/N:12,10,11,4,8,9,6,5,7,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3/rA:26ONNCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s1s4;s2s4;s1;s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s6;s6;s2;s8;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 4.0086391 0.2692813 0.2540151 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= 5050 NPrTT= 25494 LenC2= 4494 LenP2D= 15164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.84D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 144 144 144 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -535.117671121159 -535.180977556818 -0.063306435659 -535.303338852639 -0.122361295821 -535.305570241558 -0.002231388919 -535.317611577070 -0.012041335512 -535.318178739836 -0.000567162766 -535.318188904046 -0.000010164209 -535.318196224354 -0.000007320309 -535.318287622517 -0.000091398162 -535.318287662513 -0.000000039996 -535.318287741358 -0.000000078845 -535.318287778447 -0.000000037089 -535.318287783516 -0.000000005069 -535.318287783607 -0.000000000090 -535.318287783612 -0.000000000005 -535.318287783622 -0.000000000010 -535.318287784 16 5.326122404632e+02 -2.532900276280e+03 8.220995852391e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532385. IVT= 86634 IEndB= 86634 NGot= 4160749568 MDV= 4099871084 LenX= 4099871084 LenY= 4099848739 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749156 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453447. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.72D-15 1.23D-09 XBig12= 2.43D+02 9.96D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.72D-15 1.23D-09 XBig12= 8.00D+01 1.94D+00. 78 vectors produced by pass 2 Test12= 5.72D-15 1.23D-09 XBig12= 2.62D-01 7.12D-02. 78 vectors produced by pass 3 Test12= 5.72D-15 1.23D-09 XBig12= 3.95D-05 7.83D-04. 40 vectors produced by pass 4 Test12= 5.72D-15 1.23D-09 XBig12= 7.79D-09 8.77D-06. 3 vectors produced by pass 5 Test12= 5.72D-15 1.23D-09 XBig12= 4.14D-13 6.51D-08. 2 vectors produced by pass 6 Test12= 5.72D-15 1.23D-09 XBig12= 2.36D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 357 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.727 1.285 109.647 -0.635 0.414 64.571 259.341 -2.065 217.105 -1.912 0.626 100.814 (Enter /mnt/data/applications/G09/g09/l716.exe) PT584S 2017-05-16T10:55:33.000+02:00 -18.78526 -14.00622 -13.99471 -9.95951 -9.95274 -9.91821 -9.90494 -9.90351 -9.90245 -9.89816 -9.89712 -9.89698 -0.96139 -0.87254 -0.76908 -0.73268 -0.69010 -0.67273 -0.65341 -0.59449 -0.54989 -0.53325 -0.52481 -0.47912 -0.46417 -0.44088 -0.43523 -0.43236 -0.41108 -0.40079 -0.38948 -0.37269 -0.37032 -0.33789 -0.33238 -0.32428 -0.31331 -0.30589 -0.29856 -0.27444 -0.27005 -0.22283 -0.18898 -0.18516 -0.17594 -0.03414 -0.02150 0.05310 0.06534 0.07139 0.08451 0.10071 0.10748 0.12494 0.12914 0.13666 0.14485 0.14668 0.15245 0.15738 0.16299 0.18026 0.18950 0.19250 0.20387 0.21602 0.22130 0.22607 0.23788 0.24736 0.26299 0.26869 0.27722 0.29362 0.30266 0.30862 0.31857 0.33359 0.34053 0.34126 0.36459 0.37284 0.37896 0.38682 0.40401 0.40604 0.40831 0.42220 0.43253 0.44183 0.44293 0.45087 0.47033 0.47425 0.48999 0.50019 0.51636 0.54103 0.58176 0.60464 0.61776 0.63209 0.63540 0.65283 0.67211 0.69642 0.72123 0.77748 0.83229 0.84295 0.88810 0.90508 0.91303 0.92408 0.94161 0.94655 0.96090 0.97820 0.99402 0.99698 1.03266 1.05013 1.05767 1.11658 1.11855 1.13833 1.16562 1.17963 1.19613 1.24684 1.29258 1.30811 1.34526 1.47889 1.51281 1.80393 22.28220 22.49793 22.53360 22.55766 22.58665 22.63439 22.65977 22.67598 22.77379 31.41356 31.48120 41.57022 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 O N N C C C C C C C C C H H H H H H H H H H H H H H -0.270446 -0.287585 -0.585331 -0.419008 -0.290478 -0.317015 0.364067 -0.352274 -0.379803 -0.222771 -0.197113 -0.258326 0.239969 0.199522 0.206348 0.200800 0.168299 0.223355 0.243198 0.246683 0.249061 0.221762 0.225944 0.226516 0.263600 0.301024 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.270446 -0.044387 -0.020707 0.020483 0.116671 0.074640 0.364067 -0.105591 -0.130742 -0.001009 0.028831 -0.031810 0.00000 6.75969060e-01 3.38998994e-01 5.98546207e-01 1.70727321e+02 1.28491668e+00 1.09646583e+02 -6.35159955e-01 4.13891089e-01 6.45708312e+01 0.0006 0.0007 0.0008 6.5917 9.9593 22.6955 35.1106 62.3292 65.6977 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.6763 62.1992 65.4619 84.1662 137.1846 143.6553 178.0686 232.5010 233.3970 323.7063 379.5497 412.9209 422.7071 468.2899 491.6457 504.1451 588.9605 611.0656 692.6503 715.3167 758.4926 785.6358 790.5532 823.4576 884.5894 893.6179 961.2101 968.7541 981.8742 984.7580 1022.8758 1030.4812 1060.8568 1083.8891 1099.3927 1136.7371 1155.8560 1166.8067 1177.9554 1178.5411 1219.0991 1233.3805 1260.1493 1275.8294 1283.7497 1313.9803 1362.3489 1381.6157 1393.9775 1443.9033 1469.9324 1472.0635 1477.5260 1488.7649 1499.1412 1591.4187 1612.8517 1649.3685 2859.1047 2945.3109 2991.2599 3004.1482 3040.7956 3074.7750 3126.4935 3135.0923 3154.4634 3162.9562 3171.8923 3337.4990 3412.5263 3597.3722 4.5174 3.2428 2.3472 3.7856 2.4440 2.0671 4.0883 5.5704 5.0243 2.4337 1.3915 2.9359 1.3912 4.6273 2.9849 2.8544 5.4874 6.4167 2.0283 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