Gaussian 09 GINC-KIMIK2032 CBGUSER 000164841 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.09570000000001 0 1 AuxInfo=1/0/N:9,10,6,7,8,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,4.3,5.3/rA:20OCCCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1s2;s2;s3;s4s5;s2;s3;s7;s8s9;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7380.inp" -scrdir="/scratch/" chk=000164841.chk nprocshared=4 mem=7GB #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 000164841 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 2 3 3 4 7 5 8 6 11 12 6 13 14 15 16 9 17 10 18 10 19 20 1.4384 1.4386 1.5131 1.5073 1.4764 1.5073 1.4762 1.5365 1.0943 1.0964 1.5367 1.0964 1.0944 1.0937 1.0973 1.3456 1.0858 1.3457 1.0858 1.4509 1.0841 1.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 3 4 1 1 2 2 5 2 2 2 6 6 11 3 3 3 6 6 13 4 4 4 5 5 15 2 2 9 3 3 10 7 7 10 8 8 9 2 2 2 2 2 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 9 9 9 10 10 10 4 7 4 7 7 5 8 5 8 8 6 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 9 17 17 10 18 18 10 19 19 9 20 20 114.6026 122.8126 107.8573 116.3969 119.6757 114.618 122.802 107.8726 116.3979 119.6687 104.946 111.9213 110.4022 111.3683 109.6293 108.5407 104.9344 110.3981 111.9234 109.6312 111.3687 108.5513 104.986 112.6405 109.4064 112.6378 109.4012 107.7176 122.8728 117.8016 119.3256 122.8808 117.8026 119.3165 120.7261 121.1069 118.1642 120.7189 121.1112 118.167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 4 4 7 7 1 1 1 3 3 3 7 7 7 1 1 3 3 4 4 1 1 1 2 2 2 8 8 8 1 1 2 2 5 5 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 17 17 3 3 18 18 7 7 19 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 8 8 8 8 9 9 9 9 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 5 8 5 8 6 11 12 6 11 12 6 11 12 9 17 9 17 9 17 6 13 14 6 13 14 6 13 14 10 18 10 18 10 18 5 15 16 5 15 16 5 15 16 4 15 16 4 15 16 4 15 16 10 19 10 19 9 20 9 20 8 20 8 20 -0.0085 -137.7982 137.7739 -0.0157 44.1663 -76.76 162.2171 -18.4389 -139.3652 99.6119 -154.5909 84.4828 -36.5401 -68.4016 111.6189 -0.6422 179.3783 131.9554 -48.024 -44.1526 -162.1969 76.7681 18.4497 -99.5946 139.3704 154.6136 36.5693 -84.4656 68.4177 -111.6207 0.6719 -179.3665 -131.9441 48.0174 29.6407 152.5544 -87.6748 150.9307 -86.1556 33.6152 -88.9326 33.9811 153.7518 -29.6429 -152.5583 87.6762 88.9201 -33.9953 -153.7607 -150.9285 86.1561 -33.6094 0.6737 -179.9435 -179.3472 0.0356 -0.6957 179.9317 179.3433 -0.0293 0.0086 179.3993 -179.392 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3179 LenP2D= 11846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 8.31D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00449 0.00932 0.01102 0.01551 0.01902 0.01976 0.02075 0.02250 0.02279 0.02499 0.03067 0.03296 0.04388 0.05144 0.05562 0.05749 0.06311 0.07070 0.07083 0.07273 0.08717 0.10876 0.12325 0.15468 0.15918 0.15993 0.15993 0.16063 0.19475 0.20557 0.20587 0.21627 0.22095 0.23786 0.26929 0.27753 0.29630 0.29836 0.32520 0.33550 0.33575 0.33993 0.34088 0.34194 0.34314 0.34391 0.34742 0.35305 0.35418 0.35508 0.36281 0.39401 0.53205 0.58155 RFO step: Lambda=-2.55313364D-06. 1 2 3 0.00140177 0.00000235 0.00000000 0.00000432 0.00000396 0.00000396 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D61 D62 D63 D64 2.89962 2.89963 2.89872 2.88013 2.78385 2.88013 2.78384 2.95391 2.08798 2.09289 2.95391 2.09289 2.08798 2.08551 2.08246 2.60423 2.07185 2.60423 2.07185 2.76383 2.07182 2.07182 1.94033 2.01667 1.89443 2.05929 2.19182 1.94033 2.01666 1.89443 2.05929 2.19183 1.82052 1.96311 1.90076 1.95197 1.94255 1.88491 1.82052 1.90076 1.96310 1.94255 1.95197 1.88491 1.85702 1.95546 1.90474 1.95546 1.90474 1.88566 2.08976 2.07949 2.11359 2.08976 2.07949 2.11358 2.12652 2.09231 2.06062 2.12652 2.09231 2.06062 0.00000 -2.63270 2.63270 -0.00001 0.82647 -1.29235 2.90203 -0.29377 -2.41260 1.78178 -2.87793 1.28643 -0.80238 -1.05828 2.11172 0.12988 -2.98330 2.66743 -0.44575 -0.82648 -2.90204 1.29235 0.29377 -1.78179 2.41259 2.87794 0.80238 -1.28642 1.05829 -2.11172 -0.12987 2.98331 -2.66743 0.44575 0.47608 2.61867 -1.57694 2.60227 -1.53832 0.54925 -1.57083 0.57176 2.65933 -0.47608 -2.61867 1.57694 1.57084 -0.57175 -2.65933 -2.60227 1.53832 -0.54925 -0.13503 3.10111 2.97758 -0.06945 0.13503 -3.10112 -2.97758 0.06945 0.00000 -3.04869 3.04869 0.00000 -0.00050 -0.00050 0.00026 0.00010 -0.00007 0.00010 -0.00007 0.00012 0.00009 0.00003 0.00012 0.00003 0.00009 0.00007 0.00002 0.00029 0.00007 0.00029 0.00007 -0.00001 0.00006 0.00006 0.00006 0.00006 0.00001 0.00004 -0.00005 0.00006 0.00006 0.00001 0.00004 -0.00005 -0.00004 0.00006 -0.00004 -0.00003 0.00007 -0.00001 -0.00004 -0.00004 0.00006 0.00007 -0.00003 -0.00001 0.00009 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 -0.00006 0.00003 0.00003 -0.00006 0.00003 0.00003 0.00002 -0.00006 0.00003 0.00002 -0.00006 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00012 -0.00009 -0.00008 0.00003 0.00007 0.00007 0.00002 0.00006 0.00006 0.00013 0.00013 -0.00001 -0.00002 -0.00002 -0.00002 0.00012 0.00008 0.00009 -0.00003 -0.00007 -0.00007 -0.00002 -0.00006 -0.00006 -0.00013 -0.00013 0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00003 0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00205 -0.00206 0.00347 0.00003 -0.00056 0.00003 -0.00056 0.00010 0.00031 0.00005 0.00010 0.00005 0.00031 0.00019 0.00001 0.00039 0.00036 0.00039 0.00036 -0.00024 0.00010 0.00010 0.00032 0.00101 -0.00060 -0.00085 0.00038 0.00032 0.00102 -0.00060 -0.00085 0.00037 0.00071 -0.00005 0.00063 -0.00072 -0.00006 -0.00043 0.00071 0.00063 -0.00005 -0.00007 -0.00072 -0.00043 0.00004 -0.00046 0.00053 -0.00047 0.00053 -0.00011 0.00082 -0.00011 -0.00069 0.00082 -0.00010 -0.00069 -0.00031 -0.00025 0.00046 -0.00032 -0.00025 0.00046 0.00000 0.00166 -0.00165 0.00000 -0.00102 -0.00057 -0.00041 0.00027 0.00072 0.00088 0.00255 0.00300 0.00316 0.00414 0.00241 0.00299 0.00126 0.00063 -0.00110 0.00102 0.00042 0.00057 -0.00027 -0.00088 -0.00073 -0.00255 -0.00316 -0.00301 -0.00414 -0.00242 -0.00299 -0.00128 -0.00063 0.00108 -0.00035 -0.00118 -0.00126 -0.00036 -0.00119 -0.00127 -0.00146 -0.00229 -0.00237 0.00035 0.00118 0.00126 0.00145 0.00229 0.00237 0.00036 0.00119 0.00127 -0.00314 -0.00184 -0.00137 -0.00006 0.00314 0.00183 0.00137 0.00007 0.00000 0.00133 -0.00132 0.00001 -0.00146 -0.00146 0.00067 -0.00002 -0.00022 -0.00002 -0.00022 0.00010 0.00000 -0.00010 0.00011 -0.00010 0.00000 -0.00002 -0.00001 0.00020 -0.00015 0.00020 -0.00015 -0.00023 -0.00003 -0.00003 0.00044 0.00009 0.00011 0.00012 -0.00032 0.00044 0.00009 0.00011 0.00012 -0.00032 -0.00030 0.00018 -0.00066 0.00000 0.00059 0.00016 -0.00030 -0.00066 0.00018 0.00059 0.00000 0.00016 0.00062 0.00006 -0.00033 0.00006 -0.00033 -0.00010 -0.00032 0.00006 0.00020 -0.00032 0.00006 0.00020 0.00024 -0.00031 -0.00005 0.00024 -0.00031 -0.00005 0.00000 0.00026 -0.00026 0.00000 -0.00002 0.00006 0.00018 0.00033 0.00041 0.00054 0.00043 0.00052 0.00064 0.00014 0.00255 -0.00029 0.00212 -0.00042 0.00198 0.00003 -0.00018 -0.00006 -0.00032 -0.00053 -0.00041 -0.00043 -0.00065 -0.00052 -0.00015 -0.00254 0.00028 -0.00211 0.00042 -0.00197 -0.00036 0.00016 -0.00014 -0.00032 0.00020 -0.00011 0.00030 0.00082 0.00051 0.00036 -0.00016 0.00014 -0.00030 -0.00082 -0.00052 0.00032 -0.00020 0.00010 0.00029 0.00189 -0.00217 -0.00057 -0.00028 -0.00189 0.00216 0.00056 0.00000 0.00159 -0.00159 0.00000 -0.00351 -0.00351 0.00412 0.00001 -0.00078 0.00001 -0.00078 0.00020 0.00031 -0.00005 0.00021 -0.00005 0.00031 0.00017 0.00000 0.00059 0.00022 0.00059 0.00022 -0.00046 0.00007 0.00007 0.00076 0.00109 -0.00048 -0.00074 0.00006 0.00076 0.00110 -0.00048 -0.00073 0.00005 0.00041 0.00013 -0.00003 -0.00072 0.00053 -0.00027 0.00041 -0.00003 0.00014 0.00053 -0.00072 -0.00027 0.00066 -0.00041 0.00020 -0.00041 0.00020 -0.00021 0.00050 -0.00003 -0.00048 0.00050 -0.00003 -0.00048 -0.00008 -0.00056 0.00041 -0.00009 -0.00056 0.00041 0.00000 0.00191 -0.00190 0.00001 -0.00105 -0.00051 -0.00024 0.00060 0.00113 0.00141 0.00299 0.00353 0.00381 0.00429 0.00497 0.00269 0.00337 0.00020 0.00088 0.00105 0.00024 0.00051 -0.00059 -0.00141 -0.00113 -0.00299 -0.00381 -0.00353 -0.00429 -0.00497 -0.00270 -0.00338 -0.00020 -0.00088 -0.00071 -0.00102 -0.00140 -0.00068 -0.00100 -0.00138 -0.00116 -0.00147 -0.00186 0.00070 0.00102 0.00140 0.00115 0.00147 0.00185 0.00068 0.00099 0.00138 -0.00285 0.00006 -0.00354 -0.00063 0.00286 -0.00006 0.00354 0.00063 0.00000 0.00292 -0.00291 0.00000 2.89611 2.89611 2.90285 2.88014 2.78307 2.88014 2.78306 2.95412 2.08829 2.09284 2.95412 2.09284 2.08829 2.08568 2.08246 2.60482 2.07207 2.60482 2.07207 2.76337 2.07189 2.07189 1.94109 2.01776 1.89395 2.05855 2.19188 1.94109 2.01776 1.89395 2.05855 2.19188 1.82092 1.96324 1.90073 1.95125 1.94307 1.88464 1.82092 1.90073 1.96324 1.94308 1.95125 1.88464 1.85768 1.95505 1.90494 1.95505 1.90494 1.88545 2.09025 2.07945 2.11311 2.09026 2.07945 2.11310 2.12644 2.09175 2.06103 2.12644 2.09175 2.06103 0.00000 -2.63079 2.63079 0.00000 0.82542 -1.29286 2.90180 -0.29318 -2.41146 1.78320 -2.87494 1.28995 -0.79857 -1.05400 2.11668 0.13258 -2.97993 2.66764 -0.44487 -0.82542 -2.90180 1.29286 0.29318 -1.78320 2.41146 2.87495 0.79857 -1.28996 1.05400 -2.11669 -0.13258 2.97993 -2.66764 0.44487 0.47537 2.61765 -1.57834 2.60159 -1.53931 0.54788 -1.57199 0.57028 2.65748 -0.47537 -2.61765 1.57834 1.57199 -0.57028 -2.65747 -2.60159 1.53932 -0.54787 -0.13789 3.10117 2.97404 -0.07008 0.13789 -3.10117 -2.97404 0.07008 0.00000 -3.04577 3.04578 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000504 0.000093 0.006731 0.001402 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.852445e-06 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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 2 3 3 4 7 5 8 6 11 12 6 13 14 15 16 9 17 10 18 10 19 20 1.5344 1.5344 1.5339 1.5241 1.4731 1.5241 1.4731 1.5631 1.1049 1.1075 1.5631 1.1075 1.1049 1.1036 1.102 1.3781 1.0964 1.3781 1.0964 1.4626 1.0964 1.0964 -DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 1 1 3 3 4 1 1 2 2 5 2 2 2 6 6 11 3 3 3 6 6 13 4 4 4 5 5 15 2 2 9 3 3 10 7 7 10 8 8 9 2 2 2 2 2 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 9 9 9 10 10 10 4 7 4 7 7 5 8 5 8 8 6 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 9 17 17 10 18 18 10 19 19 9 20 20 111.1728 115.5466 108.5428 117.9885 125.5821 111.1727 115.5463 108.5429 117.9884 125.5823 104.3078 112.4777 108.9055 111.8394 111.2997 107.9974 104.3079 108.9056 112.4775 111.2999 111.8394 107.9973 106.3996 112.0395 109.1333 112.0396 109.1333 108.0401 119.7342 119.1457 121.0996 119.7343 119.1458 121.0994 121.8407 119.8807 118.0647 121.8407 119.8807 118.0648 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 4 4 7 7 1 1 1 3 3 3 7 7 7 1 1 3 3 4 4 1 1 1 2 2 2 8 8 8 1 1 2 2 5 5 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 17 17 3 3 18 18 7 7 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 8 8 8 8 9 9 9 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 5 8 5 8 6 11 12 6 11 12 6 11 12 9 17 9 17 9 17 6 13 14 6 13 14 6 13 14 10 18 10 18 10 18 5 15 16 5 15 16 5 15 16 4 15 16 4 15 16 4 15 16 10 19 10 19 9 20 9 20 8 20 8 0.0002 -150.8426 150.8423 -0.0004 47.3535 -74.0462 166.2742 -16.832 -138.2317 102.0887 -164.8935 73.7068 -45.9728 -60.6351 120.9926 7.4417 -170.9306 152.8326 -25.5397 -47.3536 -166.2745 74.0461 16.8318 -102.0891 138.2314 164.8938 45.9729 -73.7065 60.6354 -120.9924 -7.4411 170.9312 -152.8326 25.5397 27.2773 150.0388 -90.3521 149.0993 -88.1392 31.4699 -90.0021 32.7593 152.3685 -27.2772 -150.0386 90.3522 90.0024 -32.759 -152.3682 -149.0991 88.1395 -31.4697 -7.7369 177.6808 170.6029 -3.9794 7.7368 -177.6808 -170.603 3.9795 -0.0001 -174.677 174.6768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:9,10,6,7,8,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,4.3,5.3/rA:20OCCCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1s2;s2;s3;s4s5;s2;s3;s7;s8s9;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.438439 0.000000 1.438581 1.513100 0.000000 2.479210 1.507327 2.441366 0.000000 2.479490 2.441556 1.507268 2.437900 0.000000 2.718683 2.414044 2.413921 1.536526 1.536667 0.000000 2.559393 1.476396 2.540781 2.579794 3.680241 3.772324 0.000000 2.559201 2.540616 1.476183 3.680062 2.579468 3.772086 2.825800 0.000000 3.263495 2.479293 2.888274 3.700206 4.150599 4.658476 1.345580 2.431170 0.000000 3.263515 2.888292 2.479264 4.150693 3.699987 4.658426 2.431192 1.345656 1.450900 0.000000 2.908052 2.168221 3.314758 1.094317 3.365626 2.187178 3.071047 4.601156 4.352814 4.997500 0.000000 3.393803 2.150872 3.027107 1.096363 2.917667 2.166736 2.729505 3.990483 3.715652 4.261104 1.778353 0.000000 3.393950 3.027095 2.150759 2.917581 1.096351 2.166875 3.990303 2.729252 4.260733 3.715260 3.952537 2.998700 0.000000 2.908477 3.315020 2.168255 3.365667 1.094395 2.187368 4.601446 3.070681 4.997444 4.352575 4.155200 3.952663 1.778526 0.000000 3.808185 3.354679 3.354570 2.202443 2.202537 1.093659 4.579929 4.579760 5.438343 5.438302 2.733383 2.401260 2.401440 2.733531 0.000000 2.715703 2.883277 2.883102 2.164582 2.164639 1.097304 4.332901 4.332502 5.297554 5.297454 2.375355 3.033959 3.034048 2.375418 1.769349 0.000000 3.296943 2.203183 3.523419 2.898783 4.536955 4.321687 1.085779 3.911307 2.102526 3.416188 3.055613 2.929993 4.854558 5.486241 5.046709 4.821432 0.000000 3.296785 3.523273 2.203001 4.536746 2.898390 4.321414 3.911303 1.085777 3.416123 2.102497 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13260 0.85898 0.97218 0.95700 1.34457 1.02363 0.99736 0.44107 0.23215 0.27261 1.17426 0.81390 0.75721 0.45052 0.93418 0.88069 0.78133 0.04027 -0.11540 0.03645 1.17426 0.81390 0.75721 0.45036 0.93423 0.88070 0.78135 0.04019 -0.11546 0.03653 1.17423 0.81419 0.72822 0.60902 0.86888 0.90758 0.91774 0.10669 0.15377 0.23683 1.17423 0.81419 0.72821 0.60910 0.86887 0.90755 0.91772 0.10668 0.15380 0.23679 1.17426 0.81423 0.72506 0.61884 0.89670 0.83959 0.94009 0.14970 0.07213 0.23112 1.17436 0.81406 0.75317 0.50941 0.90048 0.94384 0.77794 0.03860 0.15659 0.23566 1.17436 0.81406 0.75317 0.50940 0.90054 0.94385 0.77792 0.03853 0.15662 0.23566 1.17439 0.81410 0.75667 0.52446 0.94102 0.91409 0.76777 0.10613 0.00496 0.23428 1.17439 0.81410 0.75667 0.52449 0.94101 0.91408 0.76776 0.10617 0.00500 0.23429 0.51678 0.25424 0.51544 0.25357 0.51544 0.25357 0.51675 0.25429 0.51865 0.25667 0.51642 0.24557 0.52017 0.24298 0.52017 0.24298 0.52087 0.24784 0.52088 0.24782 -0.0508 -0.0003 -2.2944 2.2950 -53.2120 -53.7855 -64.4747 -0.0001 -0.0417 -0.0006 3.9454 3.3719 -7.3173 -0.0001 -0.0417 -0.0006 -21.1279 0.0038 0.6968 -5.6527 -0.0002 -2.8039 1.4700 0.0002 4.3240 -0.0004 -894.6221 -428.8049 -199.0122 0.0025 23.0265 -0.0056 -0.0014 -4.6744 0.0048 -223.4615 -194.7444 -111.2645 -0.0005 6.8589 -0.0017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:9,10,6,7,8,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,4.3,5.3/rA:20OCCCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1s2;s2;s3;s4s5;s2;s3;s7;s8s9;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.534413 0.000000 1.534416 1.533939 0.000000 2.523216 1.524099 2.482499 0.000000 2.523217 2.482500 1.524099 2.503310 0.000000 2.734826 2.437996 2.437996 1.563144 1.563144 0.000000 2.544441 1.473148 2.577611 2.665689 3.795668 3.859153 0.000000 2.544437 2.577609 1.473146 3.795666 2.665689 3.859152 2.916615 0.000000 3.109174 2.466400 2.885586 3.856220 4.304844 4.797550 1.378098 2.482917 0.000000 3.109173 2.885585 2.466400 4.304843 3.856222 4.797550 2.482916 1.378099 1.462558 0.000000 2.922375 2.198037 3.361292 1.104910 3.431400 2.224692 3.106805 4.684907 4.426241 5.075194 0.000000 3.463739 2.154827 3.077585 1.107509 3.017623 2.219843 2.880382 4.180551 4.029560 4.565188 1.789856 0.000000 3.463742 3.077591 2.154827 3.017627 1.107509 2.219844 4.180556 2.880386 4.565192 4.029565 4.058774 3.147626 0.000000 2.922374 3.361292 2.198036 3.431401 1.104911 2.224693 4.684909 3.106803 5.075194 4.426241 4.215891 4.058772 1.789856 0.000000 3.835212 3.374329 3.374328 2.226216 2.226217 1.103607 4.699534 4.699534 5.660525 5.660526 2.781039 2.449120 2.449122 2.781042 0.000000 2.711606 2.928893 2.928893 2.187925 2.187924 1.101993 4.375781 4.375778 5.332351 5.332350 2.401735 3.076596 3.076595 2.401734 1.784822 0.000000 3.364720 2.223835 3.570684 2.947266 4.628463 4.386002 1.096376 4.005138 2.159178 3.478968 3.091221 2.975426 4.986744 5.568228 5.118869 4.878572 0.000000 3.364716 3.570683 2.223833 4.628463 2.947269 4.386003 4.005139 1.096376 3.478968 2.159177 5.568228 4.986742 2.975433 3.091220 5.118873 4.878570 5.087779 0.000000 4.117706 3.466811 3.980537 4.774936 5.389220 5.835130 2.146300 3.446901 1.096361 2.202241 5.244611 4.837900 5.590708 6.166122 6.666477 6.371797 2.491500 4.347105 0.000000 4.117703 3.980536 3.466810 5.389220 4.774937 5.835130 3.446901 2.146300 2.202242 1.096361 6.166123 5.590705 4.837905 5.244609 6.666478 6.371796 4.347107 2.491498 2.494166 0.000000 2.6658084 1.3157272 1.0399461 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3176 LenP2D= 11762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 9.22D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -423.361690835830 -423.424116655518 -0.062425819688 -423.527427557814 -0.103310902296 -423.526811053417 0.000616504397 -423.530026948566 -0.003215895148 -423.530304609547 -0.000277660981 -423.530308454300 -0.000003844753 -423.530311925349 -0.000003471049 -423.530330895546 -0.000018970196 -423.530331125746 -0.000000230201 -423.530331106287 0.000000019459 -423.530331144961 -0.000000038674 -423.530331148719 -0.000000003758 -423.530331148807 -0.000000000087 -423.530331148806 0.000000000001 -423.530331148815 -0.000000000008 -423.530331149 16 4.221567414293e+02 -2.039095089143e+03 6.669727407639e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27415592. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.99928105e-02 -1.03691518e-04 -9.02701388e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.004026902 -0.000032270 0.066215998 -0.012161160 0.015339190 -0.044006682 -0.012143475 -0.015284257 -0.043896967 0.009545755 0.010507130 0.003054167 0.009624474 -0.010446211 0.003111728 0.007570938 -0.000058559 0.006676279 0.014177376 0.021794264 0.013812763 0.013996351 -0.021818721 0.013749560 -0.015454944 -0.010606491 0.000458549 -0.015366319 0.010584209 0.000505211 0.003830732 0.007587989 0.001154233 -0.004943713 0.003590092 -0.004140679 -0.004934122 -0.003597273 -0.004143724 0.003808923 -0.007547936 0.001119683 0.003787227 0.000001382 -0.004638454 0.002666407 -0.000000151 0.002860716 0.002017403 0.008882220 -0.003461131 0.002021332 -0.008888621 -0.003458235 -0.006034237 0.005322879 -0.002487997 -0.006035851 -0.005328866 -0.002485017 0.066215998 0.014502202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -423.550137658355 -423.550176868272 -0.000039209917 -423.550174505244 0.000002363029 -423.550178555829 -0.000004050585 -423.550178734639 -0.000000178810 -423.550178742689 -0.000000008050 -423.550178742975 -0.000000000286 -423.550178743104 -0.000000000129 -423.550178743127 -0.000000000024 -423.550178743130 -0.000000000003 -423.550178743 10 4.214123793618e+02 -2.021545442366e+03 6.587696903863e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27414000. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 -18.760880 -9.954792 -9.954710 -9.911761 -9.911573 -9.909120 -9.909105 -9.901563 -9.901557 -9.897374 -0.950059 -0.749677 -0.730505 -0.694965 -0.634860 -0.623455 -0.547733 -0.525213 -0.517281 -0.458330 -0.423801 -0.421550 -0.416577 -0.385694 -0.379881 -0.376329 -0.328318 -0.322698 -0.317235 -0.312367 -0.305787 -0.300016 -0.287052 -0.237575 -0.206791 -0.201945 -0.081035 0.004776 0.075761 0.083448 0.088643 0.103530 0.115850 0.117430 0.127430 0.135823 0.139341 0.158708 0.161713 0.164580 0.165717 0.194766 0.209873 0.220656 0.225148 0.250258 0.255088 0.268080 0.269856 0.277068 0.299706 0.317844 0.325225 0.336315 0.346072 0.347069 0.365525 0.368322 0.385019 0.396918 0.411372 0.413891 0.436401 0.439984 0.446427 0.456788 0.467844 0.473484 0.520757 0.520878 0.578044 0.580818 0.606327 0.618998 0.645374 0.705041 0.728919 0.739251 0.794485 0.875168 0.913871 0.923988 0.927583 0.930010 0.965136 0.982984 0.986856 1.014911 1.067057 1.091084 1.128114 1.130287 1.166445 1.199024 1.204969 1.268672 1.276505 1.447428 1.452350 1.684682 22.317646 22.522410 22.539082 22.580824 22.615538 22.656601 22.666834 22.686116 22.746711 41.539246 29.117495 15.957704 15.954953 15.956633 15.955718 15.954315 15.956171 15.956601 15.957366 15.958411 2.194689 1.675979 1.469899 1.566368 1.522618 1.712511 1.483133 1.518051 1.470005 1.080478 1.438677 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2.81054 0.38002 -0.09426 -0.06927 -0.07415 -0.05112 0.02591 0.03238 0.02038 -0.03429 -0.05619 0.03550 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13277 0.85887 0.97900 0.98145 1.34860 1.03704 0.90609 0.47165 0.27541 0.29105 1.17444 0.81384 0.75828 0.49816 0.92960 0.86860 0.74158 0.02253 -0.16711 0.05609 1.17444 0.81384 0.75828 0.49816 0.92960 0.86859 0.74159 0.02254 -0.16712 0.05611 1.17428 0.81420 0.72513 0.64062 0.85261 0.89930 0.91748 0.11024 0.15465 0.23958 1.17428 0.81420 0.72513 0.64062 0.85261 0.89929 0.91748 0.11024 0.15464 0.23959 1.17431 0.81425 0.72460 0.63421 0.88859 0.82325 0.93715 0.15250 0.07474 0.21145 1.17439 0.81409 0.75244 0.53658 0.89982 0.93128 0.77270 0.04866 0.15072 0.24922 1.17439 0.81409 0.75244 0.53658 0.89982 0.93128 0.77269 0.04866 0.15071 0.24922 1.17443 0.81416 0.75628 0.54136 0.94028 0.90281 0.75310 0.09624 0.00207 0.24259 1.17443 0.81416 0.75628 0.54136 0.94028 0.90281 0.75309 0.09623 0.00208 0.24259 0.51137 0.25916 0.51102 0.27192 0.51102 0.27192 0.51137 0.25916 0.51458 0.27146 0.51370 0.24463 0.51389 0.24485 0.51389 0.24485 0.51562 0.26417 0.51562 0.26417 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O C C C C C C C C C H H H H H H H H H H -0.281913 0.303980 0.303982 -0.528091 -0.528091 -0.435070 -0.329885 -0.329886 -0.223317 -0.223317 0.229471 0.217052 0.217053 0.229471 0.213963 0.241673 0.241256 0.241256 0.220207 0.220208 0.00000 5.34033832e-02 -4.49206859e-05 -9.86350819e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1357 -0.0001 -2.5071 2.5107 -52.6156 -52.9709 -64.8546 0.0000 -0.2848 -0.0005 4.1981 3.8428 -8.0409 0.0000 -0.2848 -0.0005 -19.4507 0.0056 6.8657 -4.5589 0.0016 1.9544 4.4685 0.0024 3.2503 0.0004 -940.5809 -441.5849 -179.2574 -0.0041 26.7048 -0.0046 0.0055 10.6961 0.0074 -234.6107 -205.2441 -111.9765 0.0013 12.1192 -0.0033 0 -423.5501787 1.85E-9 2.172E-4 3.1211834,2.857035,-5.9782185,-0.0000014,-0.2117546,-0.0003537 C01 [X(C9H10O1)] 0.0534034 -0.0000449 -0.9863508 @ -0.000151825 -0.000000155 -0.001073149 -0.000067097 0.000210606 0.000702262 -0.000066742 -0.000209673 0.000703556 0.000023848 0.000041255 -0.000146203 0.000023849 -0.000042169 -0.000145759 -0.000006881 0.000000132 0.000131229 0.000292014 0.000097460 -0.000105945 0.000290488 -0.000098013 -0.000106649 -0.000190937 -0.000271501 0.000080592 -0.000190102 0.000271183 0.000080804 0.000078752 0.000052157 0.000035612 -0.000056814 0.000053319 -0.000007713 -0.000056857 -0.000053169 -0.000007778 0.000078645 -0.000051523 0.000035233 0.000045034 -0.000000057 -0.000053696 0.000019503 0.000000064 0.000013923 -0.000002077 0.000061342 -0.000042486 -0.000001973 -0.000061346 -0.000042493 -0.000030394 0.000064527 -0.000025679 -0.000030435 -0.000064440 -0.000025663 124.09570000000001 AuxInfo=1/0/N:9,10,6,7,8,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,4.3,5.3/rA:20OCCCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1s2;s2;s3;s4s5;s2;s3;s7;s8s9;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000164841 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:9,10,6,7,8,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,4.3,5.3/rA:20OCCCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1s2;s2;s3;s4s5;s2;s3;s7;s8s9;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7821.inp" -scrdir="/scratch/" chk=000164841-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 000164841 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001104 0.000223 0.010644 0.002564 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.736654e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 517.8131758806 120 280 120 36 36 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:9,10,6,7,8,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,4.3,5.3/rA:20OCCCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1s2;s2;s3;s4s5;s2;s3;s7;s8s9;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.534413 0.000000 1.534416 1.533939 0.000000 2.523217 1.524100 2.482499 0.000000 2.523218 2.482500 1.524099 2.503310 0.000000 2.734826 2.437997 2.437996 1.563144 1.563144 0.000000 2.544440 1.473148 2.577610 2.665689 3.795668 3.859153 0.000000 2.544437 2.577609 1.473146 3.795667 2.665689 3.859152 2.916616 0.000000 3.109175 2.466400 2.885586 3.856221 4.304844 4.797550 1.378099 2.482917 0.000000 3.109173 2.885585 2.466399 4.304843 3.856221 4.797550 2.482917 1.378099 1.462558 0.000000 2.922374 2.198036 3.361292 1.104910 3.431400 2.224692 3.106804 4.684907 4.426241 5.075194 0.000000 3.463739 2.154827 3.077585 1.107509 3.017623 2.219842 2.880382 4.180551 4.029560 4.565188 1.789857 0.000000 3.463742 3.077591 2.154828 3.017627 1.107509 2.219843 4.180556 2.880387 4.565193 4.029565 4.058773 3.147626 0.000000 2.922374 3.361292 2.198036 3.431401 1.104912 2.224693 4.684909 3.106803 5.075194 4.426241 4.215891 4.058772 1.789856 0.000000 3.835212 3.374330 3.374329 2.226217 2.226217 1.103607 4.699534 4.699534 5.660525 5.660526 2.781039 2.449120 2.449121 2.781042 0.000000 2.711606 2.928893 2.928893 2.187926 2.187925 1.101993 4.375781 4.375778 5.332351 5.332350 2.401735 3.076596 3.076595 2.401734 1.784822 0.000000 3.364720 2.223834 3.570684 2.947266 4.628463 4.386002 1.096376 4.005139 2.159178 3.478968 3.091221 2.975426 4.986744 5.568228 5.118869 4.878572 0.000000 3.364715 3.570683 2.223833 4.628464 2.947269 4.386004 4.005139 1.096375 3.478968 2.159177 5.568228 4.986742 2.975434 3.091220 5.118873 4.878570 5.087779 0.000000 4.117705 3.466810 3.980536 4.774936 5.389220 5.835130 2.146299 3.446901 1.096360 2.202241 5.244610 4.837900 5.590708 6.166122 6.666477 6.371797 2.491499 4.347105 0.000000 4.117703 3.980536 3.466810 5.389220 4.774937 5.835130 3.446901 2.146300 2.202242 1.096361 6.166122 5.590705 4.837905 5.244609 6.666479 6.371796 4.347107 2.491497 2.494166 0.000000 C9H10O 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 0 124.09570000000001 AuxInfo=1/0/N:9,10,6,7,8,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,4.3,5.3/rA:20OCCCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1s2;s2;s3;s4s5;s2;s3;s7;s8s9;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 2.6658079 1.3157272 1.0399460 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= 3240 NPrTT= 16530 LenC2= 3176 LenP2D= 11762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 9.22D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -423.395068996151 -423.445096804075 -0.050027807924 -423.527806592497 -0.082709788422 -423.214666159337 0.313140433160 -423.510819460584 -0.296153301247 -423.549695052485 -0.038875591901 -423.550302411444 -0.000607358959 -423.550314616594 -0.000012205150 -423.550317388983 -0.000002772389 -423.550173909410 0.000143479573 -423.550174005057 -0.000000095648 -423.550173997662 0.000000007395 -423.550174042328 -0.000000044666 -423.550174050975 -0.000000008646 -423.550174051093 -0.000000000119 -423.550174051135 -0.000000000041 -423.550174051136 -0.000000000001 -423.550174051 17 4.214123945336e+02 -2.021545419267e+03 6.587696748019e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27414200. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27413585. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.80D-15 1.59D-09 XBig12= 2.02D+02 1.03D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.80D-15 1.59D-09 XBig12= 5.93D+01 2.08D+00. 60 vectors produced by pass 2 Test12= 4.80D-15 1.59D-09 XBig12= 1.62D-01 6.60D-02. 60 vectors produced by pass 3 Test12= 4.80D-15 1.59D-09 XBig12= 3.59D-05 1.00D-03. 35 vectors produced by pass 4 Test12= 4.80D-15 1.59D-09 XBig12= 4.80D-09 1.38D-05. 4 vectors produced by pass 5 Test12= 4.80D-15 1.59D-09 XBig12= 1.83D-13 6.64D-08. 2 vectors produced by pass 6 Test12= 4.80D-15 1.59D-09 XBig12= 1.83D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 281 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.479 0.000 99.569 3.760 0.000 60.275 188.587 0.000 201.899 18.175 0.000 116.988 (Enter /mnt/data/applications/G09/g09/l716.exe) PT582.800S 2017-09-12T00:05:13.000+02:00 -18.76088 -9.95479 -9.95471 -9.91176 -9.91157 -9.90912 -9.90910 -9.90156 -9.90156 -9.89738 -0.95006 -0.74968 -0.73051 -0.69496 -0.63486 -0.62345 -0.54773 -0.52521 -0.51728 -0.45833 -0.42380 -0.42155 -0.41658 -0.38569 -0.37988 -0.37633 -0.32832 -0.32270 -0.31723 -0.31237 -0.30579 -0.30002 -0.28705 -0.23758 -0.20679 -0.20194 -0.08103 0.00478 0.07576 0.08345 0.08864 0.10353 0.11585 0.11743 0.12743 0.13582 0.13934 0.15871 0.16171 0.16458 0.16572 0.19476 0.20987 0.22065 0.22515 0.25026 0.25509 0.26808 0.26986 0.27706 0.29970 0.31784 0.32523 0.33632 0.34607 0.34707 0.36552 0.36834 0.38502 0.39692 0.41139 0.41388 0.43640 0.43998 0.44643 0.45679 0.46785 0.47348 0.52076 0.52089 0.57805 0.58082 0.60635 0.61901 0.64538 0.70504 0.72892 0.73926 0.79450 0.87517 0.91387 0.92399 0.92760 0.93001 0.96514 0.98299 0.98685 1.01491 1.06705 1.09108 1.12810 1.13029 1.16644 1.19902 1.20497 1.26868 1.27651 1.44742 1.45236 1.68468 22.31765 22.52241 22.53908 22.58082 22.61554 22.65660 22.66683 22.68611 22.74671 41.53925 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 O C C C C C C C C C H H H H H H H H H H -0.281914 0.303989 0.303991 -0.528075 -0.528075 -0.435080 -0.329889 -0.329890 -0.223323 -0.223322 0.229471 0.217048 0.217048 0.229471 0.213966 0.241670 0.241248 0.241248 0.220210 0.220209 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.281914 0.303989 0.303991 -0.081556 -0.081556 0.020555 -0.088641 -0.088642 -0.003114 -0.003113 0.00000 9.06075030e-02 -2.02535060e-07 -9.83633008e-01 1.10478815e+02 -1.24079517e-05 9.95689184e+01 3.75967980e+00 -1.10261578e-05 6.02750690e+01 -19.2786 -8.9760 -0.0009 -0.0008 0.0002 3.4184 162.1911 185.3133 221.4144 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 162.1907 185.3117 221.4143 304.2727 362.2190 437.9802 441.2831 499.7234 524.3945 580.0353 612.9203 649.3402 653.9868 732.3587 756.0874 786.4994 835.3658 855.5341 889.3079 908.5230 946.1088 974.3886 975.5238 1015.4724 1047.6844 1062.5235 1139.3269 1162.0728 1165.4761 1173.4527 1195.7747 1216.6695 1222.7624 1269.0098 1299.5599 1318.3725 1337.6093 1394.1006 1433.4685 1452.6776 1455.0983 1470.9756 1553.9039 1624.5352 2992.4681 2993.5547 3031.6688 3058.0231 3058.6679 3098.6915 3117.8225 3124.5528 3142.0520 3157.8327 2.8230 2.3491 2.0331 3.2888 2.9949 3.0314 3.0679 4.4521 6.2715 6.0038 3.2466 2.4064 3.2230 3.1703 1.7739 1.6235 3.1789 2.4385 1.5121 2.4046 1.3453 2.5118 1.3229 2.4873 3.6553 1.9579 1.1984 1.2305 1.3099 1.5991 2.0014 1.2639 1.5091 3.0221 1.3068 1.3493 2.0723 1.9476 2.1425 1.1013 1.1100 1.1119 8.1711 5.7515 1.0612 1.0618 1.0630 1.1000 1.1008 1.1048 1.0840 1.0871 1.0970 1.1005 0.0438 0.0475 0.0587 0.1794 0.2315 0.3426 0.3520 0.6550 1.0161 1.1901 0.7186 0.5978 0.8122 1.0018 0.5975 0.5917 1.3070 1.0516 0.7046 1.1694 0.7095 1.4051 0.7417 1.5112 2.3639 1.3023 0.9165 0.9790 1.0483 1.2973 1.6861 1.1024 1.3294 2.8674 1.3003 1.3818 2.1845 2.2302 2.5939 1.3693 1.3847 1.4175 11.6246 8.9432 5.5992 5.6063 5.7561 6.0607 6.0675 6.2500 6.2084 6.2530 6.3812 6.4660 1.1136 0.0988 2.8752 0.7951 12.3791 0.8635 11.8368 2.9296 0.2828 1.7958 20.1625 9.6115 0.6427 11.3278 80.8026 0.0667 0.1488 32.6702 0.0023 11.2927 1.9145 3.0799 0.0464 2.9922 6.4608 13.7220 0.0407 2.9384 2.8057 0.4778 8.7618 1.8244 3.0592 19.6090 0.8466 3.9535 0.0176 5.6840 15.2181 11.1918 5.5061 11.8526 1.6518 1.2381 42.4018 15.0526 39.8673 28.1793 13.6039 34.3372 0.1405 2.7730 34.2007 30.3783 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.04 0.00 0.12 0.00 -0.01 0.11 0.00 0.01 0.11 -0.04 0.02 0.04 -0.04 -0.02 0.04 -0.01 0.00 -0.22 0.00 0.00 0.07 0.00 0.00 0.07 0.02 0.00 -0.16 0.02 0.00 -0.16 0.03 -0.06 0.11 -0.16 0.16 0.09 -0.16 -0.16 0.09 0.03 0.06 0.11 -0.23 0.00 -0.47 0.29 0.00 -0.36 0.02 0.01 0.15 0.02 -0.01 0.15 0.04 0.00 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