Gaussian 09 GINC-KIMIK2022 CBGUSER 000274430 EM64L-G09RevD.01 10-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 116.0737 0 1 AuxInfo=1/0/N:9,5,6,4,8,7,3,2,1/CRV:6.3,9.1/rA:21O1OCCCCC3CCHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s2s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4533.inp" -scrdir="/scratch/" chk=000274430.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274430 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 9 9 9 7 8 21 4 7 8 9 5 10 11 6 12 13 7 14 15 16 17 18 19 20 1.2062 1.4327 0.98 1.5438 1.5458 1.5432 1.5303 1.5412 1.1007 1.1103 1.535 1.1044 1.1031 1.5133 1.1053 1.1067 1.1062 1.1054 1.0971 1.0962 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 7 7 8 3 3 3 5 5 10 4 4 4 6 6 12 5 5 5 7 7 14 1 1 3 2 2 2 3 3 16 3 3 3 18 18 19 2 3 3 3 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 8 8 8 9 9 9 9 9 9 21 7 8 9 8 9 9 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 3 6 6 3 16 17 16 17 17 18 19 20 19 20 20 110.2754 104.0598 111.9913 112.396 110.9368 107.9429 109.3545 107.1297 111.9427 109.497 111.6688 110.459 106.1667 106.9062 110.6274 111.0069 110.6322 111.4243 106.3 106.5277 112.4455 112.003 110.6884 110.0093 105.2279 124.8215 125.0514 110.1194 111.57 102.7885 109.5669 111.3433 111.2435 110.0162 111.4358 111.496 111.618 107.0539 107.3956 107.6011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 21 21 21 7 7 7 8 8 8 9 9 9 4 4 8 8 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 5 5 14 14 15 15 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 3 16 17 5 10 11 5 10 11 5 10 11 1 6 1 6 1 6 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 20 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 1 3 1 3 1 3 72.4396 -168.1509 -51.2028 -22.4441 -145.1769 97.3666 -142.3394 94.9277 -22.5288 94.0877 -28.6451 -146.1017 -164.2292 14.8068 -43.6229 135.4131 76.1705 -104.7936 49.4285 -64.7777 172.1165 -66.3588 179.435 56.3292 174.6944 60.4882 -62.6176 -53.2789 66.275 -173.3502 60.9026 -179.5435 -59.1687 -178.3103 -58.7564 61.6184 22.2892 -98.2364 144.0022 145.192 24.6664 -93.095 -96.9034 142.5711 24.8097 -12.7755 -134.195 107.5471 107.747 -13.6725 -131.9304 -134.225 104.3555 -13.9024 177.626 -1.4073 -59.842 121.1247 56.0272 -123.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3029 LenP2D= 11226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.82D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00306 0.00371 0.00472 0.01039 0.01560 0.02478 0.03673 0.04112 0.04497 0.05045 0.05052 0.05358 0.05428 0.05490 0.05669 0.05749 0.06120 0.06600 0.06930 0.06958 0.07895 0.08629 0.09681 0.10617 0.11806 0.12652 0.14005 0.15808 0.15959 0.16043 0.17127 0.17909 0.21458 0.21800 0.24797 0.26036 0.26661 0.27229 0.28739 0.28852 0.29702 0.30970 0.32651 0.32884 0.33026 0.33085 0.33164 0.33252 0.33371 0.33651 0.33908 0.34054 0.34184 0.43449 0.51202 0.89293 RFO step: Lambda=-1.79033449D-07. 1 2 3 0.00174704 0.00000351 0.00000000 0.00000555 0.00000477 0.00000477 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.37846 2.77312 1.87468 2.93478 2.92261 2.92962 2.94170 2.94401 2.08709 2.09187 2.92982 2.08938 2.08448 2.89783 2.08737 2.09469 2.08634 2.09647 2.08733 2.09072 2.08826 1.87726 1.78597 1.99516 1.95007 1.92850 1.89687 1.90290 1.83253 1.95721 1.89845 1.96565 1.92124 1.88779 1.81803 1.92853 1.95737 1.92671 1.96229 1.87181 1.83591 2.00918 1.94582 1.93869 1.87198 1.85906 2.17189 2.19167 1.91841 1.96677 1.83483 1.93264 1.91356 1.91259 1.90120 1.95343 1.91296 1.93625 1.88063 1.88720 1.89146 1.28495 -2.91491 -0.86424 -0.59191 -2.73187 1.46415 -2.67712 1.46610 -0.62106 1.43457 -0.70539 -2.79255 -2.75501 0.33598 -0.62369 2.46731 1.46359 -1.72860 1.15993 -0.87709 -2.96292 -0.84323 -2.88025 1.31710 -2.92686 1.31930 -0.76653 -0.85320 1.23227 -2.96281 1.10460 -3.09312 -1.00502 -3.07541 -0.98995 1.09816 0.63809 -1.43111 2.76470 2.77258 0.70339 -1.38399 -1.40244 2.81155 0.72417 -0.41723 -2.55714 1.60608 1.65321 -0.48669 -2.60666 -2.54059 1.60270 -0.51727 3.14024 0.04995 -0.95828 2.23462 1.06675 -2.02354 -0.00001 0.00000 -0.00007 -0.00008 -0.00001 -0.00002 0.00006 0.00005 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00008 0.00000 0.00005 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00004 0.00006 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00027 -0.00015 -0.00010 -0.00061 0.00026 0.00005 0.00020 0.00051 0.00001 -0.00015 -0.00010 -0.00010 0.00001 0.00000 -0.00006 0.00003 0.00002 -0.00015 -0.00003 -0.00010 -0.00009 0.00036 0.00038 0.00030 0.00018 -0.00013 -0.00058 -0.00016 -0.00008 0.00024 0.00023 -0.00051 -0.00008 0.00022 0.00001 -0.00006 -0.00030 0.00032 -0.00023 0.00025 -0.00012 0.00024 -0.00004 -0.00044 0.00026 0.00009 -0.00009 0.00019 -0.00007 -0.00046 0.00024 0.00013 0.00032 -0.00053 0.00037 -0.00033 0.00005 -0.00017 0.00001 0.00009 0.00037 0.00439 0.00468 0.00532 0.00078 0.00133 0.00075 0.00055 0.00110 0.00052 0.00039 0.00093 0.00036 -0.00198 -0.00124 -0.00148 -0.00074 -0.00212 -0.00138 -0.00195 -0.00218 -0.00250 -0.00252 -0.00274 -0.00307 -0.00163 -0.00185 -0.00218 -0.00015 -0.00032 0.00008 0.00006 -0.00010 0.00029 -0.00055 -0.00071 -0.00032 0.00003 -0.00032 -0.00040 -0.00003 -0.00038 -0.00046 -0.00015 -0.00050 -0.00058 -0.00080 -0.00032 -0.00057 -0.00071 -0.00023 -0.00048 -0.00032 0.00016 -0.00009 0.00213 0.00139 0.00209 0.00135 0.00210 0.00136 -0.00017 0.00014 -0.00012 0.00003 -0.00013 -0.00019 0.00019 -0.00006 -0.00004 0.00011 -0.00005 0.00004 -0.00001 -0.00009 0.00005 -0.00005 -0.00008 0.00006 0.00002 0.00003 0.00002 0.00001 0.00003 0.00005 0.00014 -0.00050 -0.00003 0.00026 0.00001 0.00023 -0.00006 0.00010 -0.00030 0.00000 -0.00020 -0.00013 0.00012 -0.00025 0.00039 0.00005 0.00005 0.00007 -0.00030 0.00029 -0.00021 0.00008 -0.00006 0.00007 -0.00002 -0.00025 -0.00018 0.00029 0.00007 0.00015 -0.00008 0.00013 0.00000 -0.00004 0.00000 -0.00003 -0.00006 0.00214 0.00197 0.00192 0.00009 -0.00018 -0.00028 0.00065 0.00038 0.00028 0.00013 -0.00013 -0.00023 -0.00032 -0.00057 -0.00049 -0.00074 -0.00049 -0.00073 -0.00161 -0.00127 -0.00131 -0.00134 -0.00100 -0.00104 -0.00117 -0.00083 -0.00087 0.00001 0.00009 -0.00001 0.00010 0.00019 0.00009 -0.00036 -0.00028 -0.00038 0.00033 0.00081 0.00075 0.00069 0.00116 0.00110 0.00055 0.00102 0.00096 -0.00068 -0.00113 -0.00105 -0.00107 -0.00152 -0.00145 -0.00092 -0.00136 -0.00129 0.00054 0.00079 0.00083 0.00109 0.00096 0.00122 0.00010 0.00000 -0.00022 -0.00058 0.00013 -0.00013 0.00040 0.00045 -0.00003 -0.00004 -0.00015 -0.00006 -0.00001 -0.00008 -0.00001 -0.00002 -0.00006 -0.00009 -0.00001 -0.00007 -0.00007 0.00037 0.00042 0.00034 0.00032 -0.00064 -0.00061 0.00011 -0.00006 0.00047 0.00017 -0.00042 -0.00038 0.00022 -0.00018 -0.00020 -0.00018 0.00007 0.00016 0.00031 -0.00005 0.00031 -0.00034 -0.00015 0.00004 0.00016 -0.00017 0.00026 -0.00006 -0.00072 0.00006 0.00042 0.00039 -0.00038 0.00029 -0.00020 0.00005 -0.00021 0.00001 0.00005 0.00032 0.00653 0.00665 0.00724 0.00086 0.00115 0.00047 0.00119 0.00148 0.00080 0.00052 0.00080 0.00013 -0.00230 -0.00180 -0.00197 -0.00148 -0.00260 -0.00211 -0.00356 -0.00344 -0.00381 -0.00387 -0.00375 -0.00411 -0.00280 -0.00268 -0.00304 -0.00015 -0.00023 0.00006 0.00017 0.00009 0.00038 -0.00091 -0.00099 -0.00069 0.00037 0.00049 0.00035 0.00066 0.00078 0.00065 0.00040 0.00051 0.00038 -0.00148 -0.00144 -0.00163 -0.00178 -0.00174 -0.00193 -0.00124 -0.00120 -0.00138 0.00267 0.00218 0.00292 0.00243 0.00306 0.00257 2.37857 2.77312 1.87447 2.93420 2.92274 2.92949 2.94209 2.94447 2.08705 2.09182 2.92967 2.08932 2.08447 2.89775 2.08736 2.09467 2.08628 2.09638 2.08732 2.09065 2.08819 1.87763 1.78639 1.99550 1.95038 1.92787 1.89626 1.90301 1.83247 1.95767 1.89862 1.96523 1.92086 1.88801 1.81786 1.92833 1.95719 1.92678 1.96245 1.87212 1.83586 2.00949 1.94548 1.93854 1.87203 1.85923 2.17172 2.19193 1.91834 1.96606 1.83489 1.93306 1.91395 1.91221 1.90149 1.95323 1.91301 1.93604 1.88065 1.88725 1.89178 1.29149 -2.90826 -0.85700 -0.59105 -2.73073 1.46462 -2.67593 1.46758 -0.62026 1.43510 -0.70458 -2.79242 -2.75731 0.33418 -0.62566 2.46583 1.46098 -1.73071 1.15638 -0.88054 -2.96673 -0.84709 -2.88401 1.31298 -2.92965 1.31662 -0.76957 -0.85335 1.23204 -2.96275 1.10476 -3.09303 -1.00464 -3.07632 -0.99093 1.09746 0.63846 -1.43062 2.76505 2.77325 0.70417 -1.38335 -1.40204 2.81206 0.72455 -0.41872 -2.55858 1.60446 1.65142 -0.48844 -2.60859 -2.54183 1.60150 -0.51865 -3.14028 0.05213 -0.95536 2.23705 1.06981 -2.02097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000020 0.008884 0.001748 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.935785e-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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 9 9 9 7 8 21 4 7 8 9 5 10 11 6 12 13 7 14 15 16 17 18 19 20 1.2586 1.4675 0.992 1.553 1.5466 1.5503 1.5567 1.5579 1.1044 1.107 1.5504 1.1057 1.1031 1.5335 1.1046 1.1085 1.104 1.1094 1.1046 1.1064 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 4 4 4 7 7 8 3 3 3 5 5 10 4 4 4 6 6 12 5 5 5 7 7 14 1 1 3 2 2 2 3 3 16 3 3 3 18 18 19 2 3 3 3 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 8 8 8 9 9 9 9 9 9 21 7 8 9 8 9 9 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 3 6 6 3 16 17 16 17 17 18 19 20 19 20 20 107.5591 102.3288 114.3142 111.7305 110.4951 108.6825 109.0282 104.9963 112.1396 108.7732 112.6235 110.0789 108.1621 104.1657 110.4969 112.1493 110.3925 112.431 107.2467 105.19 115.1177 111.4873 111.0789 107.2568 106.5163 124.44 125.5735 109.9165 112.6877 105.128 110.7319 109.6392 109.5836 108.9306 111.9233 109.6045 110.9392 107.7524 108.1284 108.3728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 21 21 21 7 7 7 8 8 8 9 9 9 4 4 8 8 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 5 5 14 14 15 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 3 16 17 5 10 11 5 10 11 5 10 11 1 6 1 6 1 6 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 20 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 1 3 1 3 1 73.6225 -167.0119 -49.5173 -33.914 -156.5247 83.8897 -153.3878 84.0015 -35.5841 82.195 -40.4157 -160.0013 -157.8506 19.2505 -35.7345 141.3665 83.8573 -99.0416 66.4593 -50.2537 -169.7631 -48.3135 -165.0264 75.4642 -167.6966 75.5904 -43.9189 -48.8847 70.6037 -169.7568 63.2888 -177.2228 -57.5833 -176.2082 -56.7198 62.9197 36.5599 -81.9963 158.4056 158.8573 40.3011 -79.297 -80.3539 161.0899 41.4919 -23.9058 -146.5131 92.0218 94.7218 -27.8855 -149.3507 -145.5649 91.8278 -29.6374 -180.0777 2.8617 -54.9053 128.0341 61.1202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:9,5,6,4,8,7,3,2,1/CRV:6.3,9.1/rA:21O1OCCCCC3CCHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s2s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.425077 0.000000 2.444086 2.461658 0.000000 3.589898 2.890593 1.543849 0.000000 3.609436 3.939260 2.482036 1.541228 0.000000 2.416963 3.899659 2.507745 2.471320 1.534961 0.000000 1.206192 3.032006 1.545751 2.435631 2.442928 1.513326 0.000000 2.958574 1.432701 1.543202 2.559150 3.766667 3.723759 2.544722 0.000000 3.119777 3.785758 1.530288 2.554511 3.336016 3.411052 2.487683 2.507697 0.000000 4.487188 3.642258 2.205658 1.100676 2.199915 3.376595 3.352023 3.123627 2.636515 0.000000 4.038880 2.358247 2.181820 1.110267 2.191875 3.041392 2.998316 2.566662 3.434053 1.767681 0.000000 4.231228 4.890495 3.061087 2.189607 1.104404 2.184146 3.103465 4.497301 3.437486 2.377663 3.038573 0.000000 4.395138 4.289203 3.378524 2.193454 1.103130 2.193171 3.293476 4.442792 4.379764 2.776809 2.366928 1.766487 0.000000 2.785743 4.929753 3.264834 3.332146 2.207562 1.105302 2.166498 4.594006 3.774844 4.065191 4.053625 2.358875 2.861384 0.000000 2.754934 4.004741 3.272104 3.144687 2.203115 1.106683 2.158942 4.192829 4.387709 4.144799 3.378028 3.001359 2.365611 1.757561 0.000000 4.017205 1.994507 2.201796 2.867772 4.308313 4.576064 3.515931 1.106245 2.774475 3.069050 2.789355 4.927873 4.939996 5.439483 5.111337 0.000000 2.732437 2.082126 2.199879 3.520246 4.554831 4.194278 2.779709 1.105374 2.790072 4.097229 3.626376 5.243952 5.305238 4.933749 4.633727 1.811832 0.000000 3.473824 4.625888 2.184649 2.772167 3.104191 3.249605 2.746031 3.478817 1.097147 2.737134 3.827645 2.872977 4.187104 3.338616 4.333557 3.781439 3.806999 0.000000 4.123819 4.062487 2.184703 2.873616 3.938284 4.319665 3.464405 2.754999 1.096229 2.576312 3.630965 3.971989 4.895271 4.749986 5.276756 2.564728 3.140544 1.763774 0.000000 2.926658 4.134818 2.187705 3.512937 4.193498 3.916961 2.734821 2.780916 1.098180 3.715134 4.305076 4.331487 5.253134 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1.03691 1.05498 1.08276 1.11293 1.13936 1.15843 1.16803 1.20724 1.25730 1.27315 1.30609 1.45877 1.67474 1.69836 22.40504 22.55233 22.55726 22.61671 22.65381 22.67248 22.69871 41.49870 41.55001 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 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 -18.76464 -18.75667 -9.98765 -9.94176 -9.91507 -9.90422 -9.89898 -9.89435 -9.88948 -0.99006 -0.93882 -0.77373 -0.70486 -0.63300 -0.61845 -0.58466 -0.52712 -0.47561 -0.44483 -0.43911 -0.41244 -0.40777 -0.38732 -0.38491 -0.35931 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0.03262 0.00133 0.05946 0.01660 -0.04821 0.11706 0.03488 0.03103 -0.01778 -0.06432 -0.02226 -0.03896 0.01511 0.03902 0.00328 0.10229 -0.05295 0.02438 0.14572 -0.19031 -0.16630 -0.35443 0.01506 0.05199 -0.07100 -0.40876 0.16205 -0.19216 -0.07691 -0.07704 0.50492 0.46189 0.02581 -0.81575 0.50684 0.01716 -0.08336 0.16344 0.02121 0.13420 -0.18970 -0.06847 0.16472 -0.00778 -0.15785 -0.55614 0.09343 0.00289 0.00027 -0.00521 0.00640 -0.00044 0.00220 0.00666 -0.02127 -0.00102 -0.00036 0.00079 0.00032 0.00076 -0.00053 0.00011 0.00005 0.00041 -0.00001 0.00835 0.00689 -0.00890 0.01367 -0.00327 -0.04738 -0.03057 0.02213 0.08957 0.05702 -0.05798 0.04394 -0.02717 -0.01764 -0.01504 -0.04305 0.01617 0.05496 -0.00576 -0.02058 -0.01815 -0.01494 0.06393 0.08612 0.01829 0.01577 0.01815 1.04849 -0.16810 -0.19793 0.13958 -0.39458 0.59349 -0.20491 0.26051 0.31175 0.70276 0.06578 0.29587 -0.25203 0.02044 -0.12780 -0.06390 -0.13829 -0.31600 0.33595 0.01212 0.38729 -0.00463 0.25649 -0.00110 0.27045 -0.14969 -0.51947 0.37920 -0.41392 -0.29083 -0.11103 -0.01855 -0.00839 -0.09280 0.02083 -0.19584 -0.04226 -0.22452 -0.07948 0.06363 0.01654 0.12371 -0.14593 0.13294 -0.40523 0.76969 0.04467 1.12779 -0.83418 1.36944 0.06394 0.35186 -0.29687 -0.16198 0.00054 0.66766 -0.11421 0.12278 -0.21902 -0.22871 -0.04332 -0.26304 -0.05873 -0.01947 0.49338 -0.05488 -0.07790 0.32992 0.16807 -0.01231 -0.01526 0.01284 0.01427 -0.00814 -0.02440 0.02478 -0.02998 0.03187 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 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 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 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.13244 0.85921 0.97487 0.83143 1.25059 1.13175 1.02705 0.38469 0.21506 0.34841 1.13229 0.85954 0.94377 0.89189 1.32420 1.13662 1.00092 0.53166 0.35707 0.25768 1.17433 0.81393 0.73018 0.47674 0.87332 0.86166 0.86790 -0.02145 -0.00160 -0.01653 1.17426 0.81422 0.71981 0.64994 0.86084 0.88825 0.92547 0.08407 0.15392 0.21219 1.17426 0.81429 0.72348 0.60629 0.88891 0.85460 0.92656 0.12495 0.08106 0.25345 1.17423 0.81418 0.72703 0.61760 0.89284 0.88837 0.91759 0.15687 0.09569 0.23245 1.17466 0.81372 0.79741 0.36045 0.87982 0.88961 0.69200 0.10032 0.07369 0.16481 1.17440 0.81415 0.74320 0.63538 0.90169 0.97825 0.71257 0.12231 0.26928 0.05825 1.17421 0.81426 0.72427 0.71146 0.93064 0.93609 0.85728 0.24680 0.24441 0.12149 0.51707 0.26250 0.50818 0.23394 0.51681 0.26131 0.51581 0.25382 0.50725 0.23563 0.50619 0.24538 0.51512 0.26596 0.51430 0.26799 0.51391 0.25843 0.51279 0.25764 0.51186 0.25100 0.49290 0.16002 1.8467 -1.3178 -0.7070 2.3763 -55.3773 -61.3898 -52.8755 -1.4252 3.4784 3.9726 1.1702 -4.8423 3.6721 -1.4252 3.4784 3.9726 23.5675 -1.4551 7.4542 4.0781 13.6869 -8.7165 7.6964 12.1941 0.7000 -6.8968 -677.0555 -465.1739 -371.7107 -10.8903 9.2793 1.1076 2.8387 -7.9263 7.8148 -173.0738 -178.6387 -129.1692 14.0321 -1.7113 -12.7794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,5,6,4,8,7,3,2,1/CRV:6.3,9.1/rA:21O1OCCCCC3CCHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s2s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.062824 0.000000 2.485517 2.512339 0.000000 3.606210 3.146360 1.553018 0.000000 3.672769 4.242545 2.468001 1.557904 0.000000 2.486216 3.949952 2.521748 2.452140 1.550393 0.000000 1.258628 2.896003 1.546580 2.414430 2.449718 1.533464 0.000000 2.930144 1.467473 1.550288 2.607277 3.846200 3.778834 2.544458 0.000000 3.244335 3.844043 1.556679 2.573960 3.190310 3.393233 2.521416 2.529877 0.000000 4.557945 3.846174 2.219112 1.104439 2.229484 3.426016 3.384147 3.088654 2.713862 0.000000 3.884234 2.705539 2.178017 1.106967 2.199218 2.861312 2.838933 2.678841 3.495166 1.790903 0.000000 4.177936 5.065012 2.897982 2.203591 1.105651 2.195632 2.996715 4.403140 3.056168 2.473436 3.097880 0.000000 4.535101 4.831090 3.433351 2.222520 1.103060 2.219360 3.369001 4.660137 4.251216 2.729402 2.464528 1.778312 0.000000 2.826354 4.912545 3.326121 3.400653 2.253376 1.104587 2.188610 4.648349 3.828397 4.259608 3.935027 2.454339 2.838889 0.000000 2.802359 3.941819 3.207729 2.986670 2.211650 1.108462 2.142125 4.173918 4.339702 4.031001 2.991575 3.075797 2.434525 1.773404 0.000000 4.015552 2.053785 2.184678 2.785675 4.256106 4.537303 3.486545 1.104043 2.895645 2.892582 2.783438 4.752359 4.972191 5.455824 4.945202 0.000000 2.911895 2.129995 2.187950 3.545227 4.633125 4.358688 2.915584 1.109403 2.635430 3.982260 3.754297 5.055958 5.548074 5.062225 4.826035 1.801226 0.000000 3.664078 4.704211 2.219751 2.767565 2.875799 3.224369 2.814354 3.509725 1.104567 2.836175 3.835700 2.387279 3.914311 3.426283 4.291870 3.867043 3.700727 0.000000 4.217638 4.159901 2.191573 2.904002 3.817804 4.314909 3.486459 2.734765 1.106359 2.641768 3.757644 3.642174 4.778010 4.835283 5.213660 2.668129 2.857670 1.785865 0.000000 3.042964 4.093303 2.207703 3.529949 4.043312 3.879473 2.752880 2.805890 1.105061 3.790139 4.352166 3.917453 5.137659 4.152889 4.795495 3.346919 2.461368 1.789081 1.793296 0.000000 2.442829 0.992040 2.787366 3.621660 4.431855 3.781723 2.647488 2.003999 4.077054 4.473392 3.279490 5.256615 5.058627 4.626240 3.684771 2.866623 2.315226 4.882499 4.597387 4.134206 0.000000 2.0068733 1.4716706 1.3070363 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= 113 113 113 113 114 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3028 LenP2D= 11174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.94D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.593947368328 -423.678394445424 -0.084447077096 -423.784208701519 -0.105814256095 -423.434194993798 0.350013707721 -423.790625095325 -0.356430101527 -423.827885147768 -0.037260052443 -423.828093644741 -0.000208496972 -423.828116400849 -0.000022756108 -423.828117029961 -0.000000629112 -423.828166875514 -0.000049845552 -423.828167017963 -0.000000142449 -423.828167008147 0.000000009816 -423.828167021473 -0.000000013327 -423.828167022382 -0.000000000909 -423.828167022435 -0.000000000053 -423.828167022436 -0.000000000002 -423.828167022 16 4.222099642455e+02 -1.960957413227e+03 6.292889560293e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22529988. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.26544316e-01 -5.18478507e-01 -2.78173901e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.030206951 0.072193522 -0.006250716 -0.006036056 -0.005943706 0.023227749 -0.003940496 -0.006640856 0.002315389 -0.008136829 -0.008237474 0.004667405 0.011823900 -0.006708378 0.001277923 0.013353162 -0.000692110 0.004807109 0.020665439 -0.060631532 0.005759596 -0.003678888 -0.002073720 -0.007966335 0.002465317 0.002637744 -0.008793021 0.000055679 -0.001512304 -0.002680480 0.000949940 0.003590046 -0.002242397 0.000296035 0.000566590 -0.000962976 0.000819815 -0.000792175 -0.000121854 -0.000998089 0.002408415 -0.000645158 -0.002652923 0.001587837 -0.000163840 0.002830693 0.002205618 -0.005843041 0.000778005 0.001288089 -0.006710372 0.005682449 -0.000211282 -0.001933925 -0.003428465 -0.005687041 -0.000092525 -0.002084398 0.004681246 -0.001386386 0.001442659 0.007971471 0.003737855 0.072193522 0.013813944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -423.838305640855 -423.838321030771 -0.000015389916 -423.838320957327 0.000000073445 -423.838321222630 -0.000000265303 -423.838321234647 -0.000000012017 -423.838321240741 -0.000000006094 -423.838321241074 -0.000000000334 -423.838321241090 -0.000000000016 -423.838321241090 0.000000000001 -423.838321241 9 4.217466651378e+02 -1.953124737629e+03 6.256489748519e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22529596. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.13253 0.85915 0.97572 0.86181 1.24466 1.10058 1.02568 0.39859 0.24498 0.36878 1.13235 0.85949 0.94605 0.90706 1.32992 1.07333 1.03372 0.53915 0.29392 0.33232 1.17437 0.81393 0.72919 0.49052 0.87300 0.85553 0.85647 -0.03659 0.01251 -0.02082 1.17430 0.81421 0.72148 0.65521 0.84835 0.88731 0.92319 0.07807 0.16008 0.21356 1.17429 0.81428 0.72345 0.62244 0.88089 0.85077 0.92421 0.12120 0.09338 0.24167 1.17426 0.81420 0.72623 0.63412 0.88134 0.88467 0.91679 0.14701 0.10419 0.21263 1.17477 0.81374 0.79795 0.38121 0.87656 0.86508 0.67040 0.09385 0.06089 0.17476 1.17443 0.81416 0.74049 0.65028 0.89025 0.95727 0.73063 0.12738 0.24694 0.07405 1.17425 0.81429 0.72306 0.72172 0.92808 0.93065 0.84543 0.24717 0.23785 0.12401 0.51451 0.26446 0.51059 0.24556 0.51542 0.27154 0.51455 0.25537 0.50730 0.23815 0.50422 0.24857 0.51554 0.26506 0.51331 0.27855 0.51119 0.25981 0.50867 0.26671 0.50909 0.25337 0.48316 0.15805 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C H H H H H H H H H H H H -0.212475 -0.447310 0.251899 -0.475745 -0.446602 -0.495435 0.090797 -0.405900 -0.746487 0.221027 0.243851 0.213045 0.230083 0.254549 0.247209 0.219399 0.208138 0.229002 0.224624 0.237543 0.358789 0.00000 8.31723782e-01 -7.01474042e-01 -6.03762867e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1140 -1.7830 -1.5346 3.1628 -55.7102 -59.7101 -54.5558 -0.7267 4.6772 2.2957 0.9485 -3.0514 2.1029 -0.7267 4.6772 2.2957 27.2106 -2.0489 -2.9880 2.5793 12.2425 -11.3086 11.1857 10.4931 -1.2450 -5.8768 -720.9303 -457.3244 -370.6312 9.5990 23.6941 22.7635 -22.8943 7.5040 -14.5644 -170.9216 -185.6853 -124.3502 4.0906 -3.3858 -5.8750 0 -423.8383212 2.647E-9 4.67E-5 0.7051874,-2.2686587,1.5634713,-0.5402744,3.4773703,1.7067929 C01 [X(C7H12O2)] 0.8317238 -0.701474 -0.6037629 @ -0.000000148 -0.000006546 -0.000011508 0.000139223 0.000041180 0.000030436 0.000006497 -0.000100095 0.000162038 -0.000146325 0.000016798 -0.000081808 0.000103553 0.000035479 0.000017671 -0.000037557 -0.000012788 0.000031600 0.000025978 0.000023227 -0.000046458 -0.000054878 0.000008600 -0.000046027 0.000021097 0.000011158 -0.000094564 0.000026409 0.000000492 0.000027413 0.000009843 0.000021179 0.000021885 -0.000025817 -0.000002541 -0.000006637 -0.000020646 -0.000009557 0.000001029 0.000000046 -0.000001593 -0.000016338 0.000007082 -0.000006485 -0.000017513 -0.000032767 0.000032553 0.000012039 0.000044995 0.000010565 -0.000001868 -0.000007775 -0.000011585 0.000007960 0.000010559 -0.000001018 0.000015310 0.000006864 -0.000010477 0.000016007 -0.000076234 -0.000038546 -0.000020666 116.0737 AuxInfo=1/0/N:9,5,6,4,8,7,3,2,1/CRV:6.3,9.1/rA:21O1OCCCCC3CCHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s2s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000274430 EM64L-G09RevD.01 10-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:9,5,6,4,8,7,3,2,1/CRV:6.3,9.1/rA:21O1OCCCCC3CCHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s2s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14314.inp" -scrdir="/scratch/" chk=000274430-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000274430 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000254 0.000070 0.014444 0.005324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.024555e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 481.8907684067 114 264 114 35 35 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 21 21 21 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 0 116.0737 AuxInfo=1/0/N:9,5,6,4,8,7,3,2,1/CRV:6.3,9.1/rA:21O1OCCCCC3CCHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s2s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.062824 0.000000 2.485517 2.512339 0.000000 3.606210 3.146360 1.553018 0.000000 3.672768 4.242545 2.468001 1.557904 0.000000 2.486216 3.949952 2.521748 2.452140 1.550393 0.000000 1.258628 2.896003 1.546580 2.414431 2.449718 1.533464 0.000000 2.930144 1.467473 1.550289 2.607277 3.846200 3.778835 2.544458 0.000000 3.244336 3.844042 1.556680 2.573960 3.190310 3.393233 2.521416 2.529877 0.000000 4.557945 3.846173 2.219113 1.104439 2.229484 3.426017 3.384147 3.088654 2.713863 0.000000 3.884234 2.705539 2.178017 1.106967 2.199219 2.861313 2.838933 2.678841 3.495166 1.790903 0.000000 4.177936 5.065012 2.897982 2.203592 1.105651 2.195632 2.996714 4.403140 3.056168 2.473436 3.097880 0.000000 4.535101 4.831089 3.433351 2.222520 1.103060 2.219361 3.369001 4.660137 4.251217 2.729402 2.464528 1.778313 0.000000 2.826354 4.912545 3.326120 3.400654 2.253376 1.104586 2.188610 4.648349 3.828397 4.259608 3.935027 2.454339 2.838889 0.000000 2.802359 3.941819 3.207728 2.986670 2.211650 1.108462 2.142125 4.173918 4.339703 4.031001 2.991575 3.075797 2.434525 1.773404 0.000000 4.015551 2.053784 2.184678 2.785674 4.256105 4.537303 3.486545 1.104043 2.895645 2.892582 2.783437 4.752358 4.972191 5.455824 4.945201 0.000000 2.911895 2.129995 2.187950 3.545227 4.633125 4.358688 2.915584 1.109403 2.635430 3.982260 3.754298 5.055958 5.548074 5.062225 4.826035 1.801226 0.000000 3.664079 4.704211 2.219750 2.767566 2.875798 3.224370 2.814354 3.509725 1.104567 2.836175 3.835700 2.387279 3.914311 3.426283 4.291870 3.867042 3.700727 0.000000 4.217639 4.159901 2.191574 2.904002 3.817804 4.314909 3.486459 2.734765 1.106358 2.641769 3.757644 3.642174 4.778011 4.835283 5.213661 2.668130 2.857670 1.785864 0.000000 3.042964 4.093302 2.207703 3.529949 4.043312 3.879473 2.752880 2.805890 1.105061 3.790140 4.352166 3.917453 5.137660 4.152888 4.795495 3.346919 2.461368 1.789081 1.793296 0.000000 2.442828 0.992041 2.787365 3.621660 4.431855 3.781722 2.647487 2.003999 4.077054 4.473393 3.279490 5.256615 5.058627 4.626240 3.684771 2.866623 2.315226 4.882498 4.597387 4.134205 0.000000 C7H12O2 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 0 116.0737 AuxInfo=1/0/N:9,5,6,4,8,7,3,2,1/CRV:6.3,9.1/rA:21O1OCCCCC3CCHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s2s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 2.0068732 1.4716707 1.3070362 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= 3081 NPrTT= 15450 LenC2= 3028 LenP2D= 11174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.94D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.614053224117 -423.692163178440 -0.078109954323 -423.772743704892 -0.080580526452 -423.181529189353 0.591214515539 -423.771435047206 -0.589905857852 -423.838079437955 -0.066644390749 -423.838058846274 0.000020591681 -423.838154883151 -0.000096036878 -423.838161276809 -0.000006393658 -423.838296752254 -0.000135475444 -423.838296868714 -0.000000116460 -423.838296889317 -0.000000020603 -423.838297005127 -0.000000115811 -423.838297016048 -0.000000010920 -423.838297016190 -0.000000000142 -423.838297016226 -0.000000000036 -423.838297016220 0.000000000006 -423.838297016 17 4.217467802380e+02 -1.953124898801e+03 6.256490531396e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22529788. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22530587. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.19D-15 1.52D-09 XBig12= 8.05D+01 2.72D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.19D-15 1.52D-09 XBig12= 1.56D+01 1.07D+00. 63 vectors produced by pass 2 Test12= 4.19D-15 1.52D-09 XBig12= 2.39D-02 1.49D-02. 63 vectors produced by pass 3 Test12= 4.19D-15 1.52D-09 XBig12= 8.31D-06 2.85D-04. 29 vectors produced by pass 4 Test12= 4.19D-15 1.52D-09 XBig12= 4.35D-10 2.00D-06. 3 vectors produced by pass 5 Test12= 4.19D-15 1.52D-09 XBig12= 2.73D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 284 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.288 0.282 79.018 3.961 0.083 70.280 123.507 9.057 135.217 7.363 5.733 116.188 (Enter /mnt/data/applications/G09/g09/l716.exe) PT574.100S 2018-03-10T02:37:09.000+01:00 -18.76606 -18.75427 -9.99327 -9.94383 -9.92322 -9.91059 -9.90669 -9.90254 -9.90010 -0.96152 -0.92119 -0.77588 -0.70261 -0.63318 -0.61762 -0.58599 -0.52828 -0.47044 -0.44389 -0.43520 -0.41506 -0.40434 -0.38155 -0.38026 -0.36120 -0.35211 -0.34450 -0.32892 -0.31356 -0.30731 -0.29940 -0.29471 -0.26925 -0.21737 -0.20429 -0.07571 0.04965 0.07516 0.08474 0.09584 0.11315 0.11439 0.12135 0.13783 0.13814 0.15389 0.15703 0.16432 0.16984 0.18244 0.19014 0.20353 0.20674 0.22359 0.23207 0.23945 0.26088 0.27602 0.28095 0.29219 0.31206 0.32345 0.34498 0.35434 0.37948 0.38902 0.39849 0.40098 0.42010 0.43773 0.44914 0.47329 0.48042 0.52045 0.52948 0.54067 0.59729 0.62576 0.65212 0.67712 0.74642 0.80722 0.82450 0.86431 0.88556 0.91661 0.92964 0.93890 0.96705 0.98792 1.02129 1.05140 1.06397 1.08516 1.11114 1.12207 1.14633 1.18934 1.20472 1.24648 1.27149 1.31958 1.41584 1.66224 1.70685 22.40149 22.54161 22.55613 22.60887 22.64581 22.65774 22.68089 41.49757 41.54824 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 O O C C C C C C C H H H H H H H H H H H H -0.212523 -0.447312 0.252022 -0.475818 -0.446589 -0.495365 0.090832 -0.405903 -0.746527 0.221054 0.243871 0.213030 0.230079 0.254504 0.247158 0.219408 0.208143 0.228979 0.224633 0.237527 0.358798 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.212523 -0.088515 0.252022 -0.010892 -0.003480 0.006297 0.090832 0.021648 -0.055389 0.00000 -9.52850380e-01 -7.75191489e-01 1.98377800e-01 8.02876303e+01 2.81713993e-01 7.90175855e+01 3.96102747e+00 8.29845590e-02 7.02802345e+01 -17.4416 -8.0679 -0.0008 -0.0007 -0.0005 17.0529 64.5540 94.6540 169.2345 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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