Gaussian 09 GINC-KIMIK2022 CBGUSER 000231934 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1064 0 1 AuxInfo=1/0/N:11,10,8,6,7,9,3,4,2,5,1/E:(4,5)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:21O1C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s5;s9;s10;s3;s4;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32441.inp" -scrdir="/scratch/" chk=000231934.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 000231934 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 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 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 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 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 2 3 3 4 4 5 6 6 7 7 8 9 9 10 10 11 11 11 5 3 4 5 6 12 7 13 9 8 14 8 15 16 10 17 11 18 19 20 21 1.2171 1.4015 1.4023 1.4993 1.3974 1.0899 1.3977 1.0923 1.481 1.3995 1.0885 1.3984 1.0887 1.0893 1.3411 1.0881 1.4857 1.0989 1.101 1.0988 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 6 2 2 7 1 1 2 3 3 8 4 4 8 6 6 7 5 5 10 9 9 11 10 10 10 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 4 5 5 6 12 12 7 13 13 2 9 9 8 14 14 8 15 15 7 16 16 10 17 17 11 18 18 19 20 21 20 21 21 119.9832 121.402 118.5999 119.8778 120.2133 119.9056 119.9812 119.5028 120.5142 120.8452 122.3721 116.7749 120.0829 119.9512 119.9658 119.9667 119.9142 120.118 120.1 119.9189 119.9807 120.9501 116.5556 122.4828 124.0391 120.5821 115.3788 111.132 113.4769 110.9261 107.1424 106.8208 107.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 3 3 5 5 3 3 4 4 2 2 12 12 2 2 13 13 1 1 2 2 3 3 14 14 4 4 15 15 5 5 17 17 9 9 9 18 18 18 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 6 12 6 12 7 13 7 13 1 9 1 9 8 14 8 14 8 15 8 15 10 17 10 17 7 16 7 16 6 16 6 16 11 18 11 18 19 20 21 19 20 21 -0.6038 178.7301 -179.1847 0.1492 1.0528 -178.4635 179.6733 0.157 142.1208 -38.8675 -36.4792 142.5325 -0.1754 179.756 -179.5114 0.42 -0.7211 179.6611 178.7902 -0.8276 -11.3648 167.43 169.6399 -11.5653 0.508 -179.724 -179.4234 0.3447 -0.0584 -179.8262 179.5587 -0.2092 179.4115 -0.6306 0.6895 -179.3526 120.9491 0.1259 -120.369 -59.0108 -179.834 59.671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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= 3741 NPrTT= 19176 LenC2= 3514 LenP2D= 12404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 9.83D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00753 0.00954 0.01710 0.01851 0.01985 0.02057 0.02087 0.02100 0.02105 0.02109 0.02110 0.02162 0.02340 0.02881 0.04672 0.07136 0.07465 0.12895 0.15341 0.15834 0.16000 0.16001 0.16002 0.16011 0.16044 0.16089 0.16129 0.21058 0.21957 0.22001 0.22220 0.23143 0.23700 0.25346 0.29491 0.33551 0.33607 0.33758 0.33848 0.33965 0.34084 0.34612 0.34791 0.34918 0.34960 0.34983 0.35532 0.37150 0.41602 0.42216 0.45498 0.45666 0.47214 0.48841 0.57991 0.75790 RFO step: Lambda=-2.01638563D-08. 1 2 3 0.00154148 0.00000131 0.00000000 0.00000111 0.00000015 0.00000015 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 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 2.41033 2.68715 2.68825 2.84944 2.66840 2.06780 2.66025 2.06941 2.81847 2.67177 2.07037 2.67677 2.07022 2.07088 2.57830 2.06976 2.84187 2.08019 2.09366 2.08535 2.09366 2.07266 2.15964 2.05088 2.10254 2.10948 2.07116 2.10827 2.05365 2.12127 2.08884 2.10868 2.08567 2.09807 2.09112 2.09400 2.09455 2.09421 2.09442 2.09028 2.09552 2.09738 2.11252 2.08388 2.08678 2.19133 2.03817 2.05369 1.93048 1.96043 1.93105 1.89265 1.85276 1.89272 -0.00015 -3.13701 3.13665 -0.00022 -0.00111 3.13894 -3.13821 0.00184 -3.10407 0.03876 0.03278 -3.10758 0.00135 -3.13999 3.13832 -0.00301 0.00117 -3.14076 -3.13882 0.00243 0.01742 -3.12010 -3.12542 0.02025 -0.00130 3.14071 3.14004 -0.00115 0.00005 3.14123 -3.14121 -0.00003 -3.13859 0.00250 -0.00108 3.14001 2.11905 0.00170 -2.11613 -1.02204 -3.13939 1.02596 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00004 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00008 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00015 0.00010 -0.00001 -0.00009 0.00010 -0.00003 0.00004 -0.00001 0.00001 0.00007 -0.00009 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00013 0.00008 -0.00002 -0.00002 0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00008 -0.00029 0.00017 -0.00004 0.00015 0.00015 -0.00009 -0.00008 -0.00234 -0.00242 -0.00209 -0.00217 -0.00005 -0.00005 0.00016 0.00016 -0.00009 -0.00011 -0.00009 -0.00012 -0.00087 -0.00103 -0.00078 -0.00095 0.00011 0.00007 0.00010 0.00007 -0.00004 0.00000 -0.00002 0.00002 -0.00016 -0.00012 0.00001 0.00005 0.00000 -0.00001 0.00000 -0.00003 -0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00004 0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00006 0.00008 -0.00004 -0.00002 -0.00011 -0.00004 -0.00002 0.00006 0.00031 0.00027 0.00021 0.00017 0.00004 -0.00002 0.00002 -0.00004 0.00007 0.00008 0.00000 0.00000 -0.00024 -0.00032 -0.00020 -0.00027 -0.00008 -0.00003 -0.00002 0.00003 0.00002 -0.00002 0.00002 -0.00003 0.00000 -0.00004 0.00008 0.00003 0.00003 0.00001 0.00004 0.00007 0.00006 0.00009 0.00000 0.00000 -0.00003 -0.00007 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00016 0.00011 -0.00002 -0.00009 0.00011 -0.00004 0.00006 -0.00002 0.00003 0.00009 -0.00012 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00006 -0.00011 0.00005 -0.00002 0.00003 -0.00001 0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00021 0.00013 -0.00006 0.00003 0.00011 -0.00010 -0.00002 -0.00203 -0.00215 -0.00188 -0.00201 -0.00001 -0.00007 0.00017 0.00012 -0.00001 -0.00003 -0.00010 -0.00011 -0.00111 -0.00135 -0.00098 -0.00123 0.00003 0.00004 0.00009 0.00009 -0.00002 -0.00002 0.00000 -0.00001 -0.00015 -0.00017 0.00009 0.00008 0.00003 0.00001 0.00004 0.00004 0.00002 0.00006 2.41034 2.68715 2.68822 2.84937 2.66839 2.06782 2.66027 2.06941 2.81848 2.67179 2.07036 2.67677 2.07021 2.07088 2.57830 2.06978 2.84186 2.08019 2.09367 2.08535 2.09366 2.07271 2.15947 2.05100 2.10253 2.10939 2.07126 2.10823 2.05371 2.12125 2.08887 2.10877 2.08555 2.09806 2.09114 2.09399 2.09455 2.09421 2.09443 2.09030 2.09551 2.09738 2.11257 2.08378 2.08683 2.19131 2.03819 2.05368 1.93052 1.96043 1.93103 1.89264 1.85275 1.89269 -0.00016 -3.13722 3.13678 -0.00028 -0.00108 3.13905 -3.13831 0.00182 -3.10610 0.03661 0.03089 -3.10958 0.00134 -3.14005 3.13849 -0.00290 0.00115 -3.14079 -3.13892 0.00232 0.01631 -3.12145 -3.12641 0.01902 -0.00127 3.14074 3.14012 -0.00105 0.00003 3.14120 -3.14121 -0.00004 -3.13874 0.00234 -0.00099 3.14009 2.11908 0.00171 -2.11609 -1.02200 -3.13937 1.02602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.005811 0.001542 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.458040e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 3 3 4 4 5 6 6 7 7 8 9 9 10 10 11 11 11 5 3 4 5 6 12 7 13 9 8 14 8 15 16 10 17 11 18 19 20 21 1.2755 1.422 1.4226 1.5079 1.4121 1.0942 1.4077 1.0951 1.4915 1.4138 1.0956 1.4165 1.0955 1.0959 1.3644 1.0953 1.5039 1.1008 1.1079 1.1035 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 6 2 2 7 1 1 2 3 3 8 4 4 8 6 6 7 5 5 10 9 9 11 10 10 10 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 4 5 5 6 12 12 7 13 13 2 9 9 8 14 14 8 15 15 7 16 16 10 17 17 11 18 18 19 20 21 20 21 21 118.7544 123.7381 117.5069 120.4668 120.8641 118.6686 120.7948 117.6653 121.5399 119.6816 120.8184 119.5 120.2108 119.8121 119.9771 120.0088 119.9895 120.0017 119.7644 120.0644 120.1712 121.0383 119.3977 119.5635 125.5541 116.7783 117.6676 110.6081 112.3243 110.6407 108.4408 106.1552 108.4446 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 4 4 5 5 3 3 5 5 3 3 4 4 2 2 12 12 2 2 13 13 1 1 2 2 3 3 14 14 4 4 15 15 5 5 17 17 9 9 9 18 18 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 6 12 6 12 7 13 7 13 1 9 1 9 8 14 8 14 8 15 8 15 10 17 10 17 7 16 7 16 6 16 6 16 11 18 11 18 19 20 21 19 20 -0.0084 -179.7377 179.7167 -0.0126 -0.0638 179.8479 -179.8061 0.1057 -177.8503 2.2206 1.878 -178.0511 0.0773 -179.9079 179.8125 -0.1727 0.067 -179.9523 -179.8413 0.1395 0.9981 -178.7683 -179.0736 1.16 -0.0744 179.9492 179.9108 -0.0657 0.0026 179.979 -179.9782 -0.0017 -179.828 0.1435 -0.062 179.9095 121.4125 0.0975 -121.2456 -58.5588 -179.8738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,10,8,6,7,9,3,4,2,5,1/E:(4,5)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:21O1C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s5;s9;s10;s3;s4;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.366498 0.000000 3.555093 1.401482 0.000000 2.889390 1.402345 2.427980 0.000000 1.217101 1.499266 2.530131 2.495446 0.000000 4.731861 2.422368 1.397350 2.798423 3.807030 0.000000 4.257864 2.424666 2.801265 1.397683 3.785422 2.424287 0.000000 5.014162 2.797008 2.423149 2.421093 4.295909 1.399493 1.398423 0.000000 2.367509 2.538089 3.017790 3.728457 1.481047 4.378102 4.893861 5.155109 0.000000 2.833259 3.774115 4.281348 4.898357 2.456638 5.665055 6.143792 6.464285 1.341104 0.000000 4.315853 5.029632 5.297441 6.209809 3.855826 6.633037 7.379946 7.561240 2.497316 1.485724 0.000000 3.840356 2.165448 1.089850 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0.12404 0.05117 -0.23513 0.05507 0.37977 -1.01805 0.33332 -0.26375 -0.20520 0.83389 -0.42016 -0.70775 0.02424 -1.51726 -1.37160 -0.61696 0.19136 0.10925 -0.36598 -0.13245 0.23276 -0.17147 -0.06050 0.01816 0.02027 -0.05851 -0.04475 0.02994 0.00710 -0.10135 -0.09725 0.00957 0.00704 -0.02374 -0.00549 -0.00012 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.85923 0.97282 0.84359 1.33599 1.08499 0.98337 0.43450 0.21606 0.32963 1.17434 0.81385 0.75769 0.42475 0.91497 0.91373 0.79253 -0.08822 -0.19772 0.17370 1.17436 0.81399 0.75366 0.54233 0.93643 0.91082 0.78018 0.11931 0.12276 0.23151 1.17438 0.81399 0.75525 0.54727 0.91846 0.93387 0.76760 0.05565 0.20039 0.22060 1.17452 0.81375 0.79227 0.33685 0.94420 0.86539 0.70748 0.08465 0.06848 0.16187 1.17438 0.81412 0.75567 0.50975 0.91808 0.92624 0.77795 -0.01999 0.15700 0.22129 1.17439 0.81412 0.75611 0.51230 0.93040 0.91526 0.77636 0.07218 0.04793 0.22766 1.17440 0.81413 0.75815 0.51693 0.94017 0.90706 0.76782 0.14155 0.00699 0.20440 1.17437 0.81400 0.75796 0.47923 0.92413 0.89859 0.81395 0.01732 0.18976 0.24071 1.17449 0.81407 0.76565 0.49224 0.93633 0.89137 0.74122 0.01133 0.08448 0.18030 1.17418 0.81434 0.72704 0.70897 0.91095 0.91205 0.92315 0.18469 0.18900 0.21111 0.51898 0.22727 0.51392 0.21947 0.51917 0.24765 0.51883 0.24584 0.51874 0.24632 0.51846 0.22503 0.51126 0.22774 0.50738 0.25788 0.51258 0.25561 0.50691 0.25666 0.2810 2.9313 -0.9116 3.0826 -48.6644 -65.0527 -67.4631 3.9744 0.2937 3.6262 11.7290 -4.6593 -7.0697 3.9744 0.2937 3.6262 4.1876 5.6953 2.9682 -17.9311 5.1692 -5.1604 0.8905 -3.2617 -3.4011 -5.0184 -2106.2287 -487.8061 -132.7493 -13.6894 28.1955 -5.5862 12.8419 7.5462 -9.7393 -466.3002 -443.0617 -103.6835 10.0408 -2.9181 -0.7450 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,8,6,7,9,3,4,2,5,1/E:(4,5)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:21O1C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s5;s9;s10;s3;s4;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409408 0.000000 3.718266 1.421979 0.000000 2.800958 1.422559 2.447837 0.000000 1.275494 1.507860 2.584061 2.505732 0.000000 4.869170 2.460104 1.412056 2.822438 3.867667 0.000000 4.208582 2.460881 2.827572 1.407744 3.814356 2.448222 0.000000 5.069195 2.844479 2.449894 2.445969 4.350801 1.413841 1.416488 0.000000 2.408445 2.590942 3.034643 3.867426 1.491472 4.446446 5.049935 5.287029 0.000000 2.849440 3.845213 4.398563 4.991580 2.486861 5.810343 6.268964 6.616878 1.364377 0.000000 4.351874 5.142233 5.421031 6.389197 3.912055 6.809824 7.600804 7.785538 2.551323 1.503853 0.000000 4.098819 2.194493 1.094230 3.449168 2.838278 2.161887 3.921578 3.431448 2.708090 4.014728 4.786050 0.000000 2.413303 2.160901 3.428050 1.095084 2.653006 3.917173 2.189463 3.449058 4.138885 5.044860 6.522550 4.341252 0.000000 5.844214 3.450547 2.175422 3.918027 4.755682 1.095590 3.441771 2.178804 5.091724 6.440283 7.267093 2.481705 5.012726 0.000000 4.848621 3.451715 3.923083 2.173384 4.678915 3.441442 1.095511 2.181385 6.008925 7.163867 8.547506 5.017075 2.528205 4.347818 0.000000 6.138522 3.940341 3.442399 3.439383 5.446520 2.179966 2.183496 1.095862 6.360063 7.698678 8.836942 4.332221 4.359342 2.510256 2.515037 0.000000 3.375888 2.794745 2.683097 4.204127 2.242282 4.039511 5.175070 5.112291 1.095268 2.129726 2.792380 2.000905 4.715834 4.480751 6.217947 6.124355 0.000000 2.475589 4.144399 4.985036 5.054689 2.645866 6.370129 6.422189 6.987895 2.103946 1.100791 2.238455 4.800435 4.867426 7.120136 7.203140 8.083541 3.083711 0.000000 4.832071 5.808096 6.148549 6.997005 4.533108 7.530671 8.235297 8.471819 3.275403 2.159153 1.107920 5.543552 7.056524 8.000245 9.150848 9.525638 3.567803 2.599030 0.000000 4.910207 5.192507 5.174248 6.546174 4.203302 6.494873 7.631028 7.612676 2.717834 2.177170 1.103519 4.364947 6.854765 6.797480 8.643689 8.614035 2.501973 3.147714 1.794080 0.000000 4.842314 5.802183 6.122131 7.004284 4.534509 7.503599 8.236802 8.458214 3.274902 2.159562 1.107917 5.500444 7.076955 7.962047 9.159641 9.510290 3.567028 2.600831 1.771450 1.794121 0.000000 2.8580635 0.5518782 0.4639482 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= 128 128 128 128 128 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 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= 3741 NPrTT= 19176 LenC2= 3502 LenP2D= 12323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.00D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -461.432094194992 -461.504290423618 -0.072196228626 -461.569371835427 -0.065081411809 -461.143145833582 0.426226001845 -461.604780121417 -0.461634287835 -461.641456471977 -0.036676350560 -461.643099060924 -0.001642588947 -461.643226560976 -0.000127500051 -461.643238502698 -0.000011941722 -461.643239360817 -0.000000858119 -461.643226559379 0.000012801437 -461.643226631653 -0.000000072274 -461.643226666840 -0.000000035187 -461.643226729176 -0.000000062336 -461.643226737172 -0.000000007996 -461.643226737537 -0.000000000365 -461.643226737547 -0.000000000010 -461.643226737553 -0.000000000006 -461.643226738 18 4.598479547974e+02 -2.145529178937e+03 6.885502376773e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10563349e-01 1.15324590e+00 -3.58665421e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.015796297 -0.074046577 0.021345092 0.009250055 -0.003815008 -0.000923164 0.004480423 0.007922950 -0.000031765 -0.001600038 -0.010287492 -0.001368841 -0.016979967 0.059440108 -0.017649062 -0.002509937 0.009333990 0.003457622 -0.004799391 -0.008351879 -0.003082213 -0.010588474 0.004505367 -0.000402563 -0.016769399 0.001313896 0.000039107 0.019581883 -0.001061919 0.002262768 0.007982632 0.007835535 -0.003945077 0.002986927 0.002580198 0.001290280 0.001803004 -0.001527272 -0.000149904 -0.001413027 0.004460312 0.001631240 -0.003357125 -0.002772023 -0.001755534 -0.004281249 0.001423401 -0.000332289 0.001824089 0.006150913 -0.002020176 -0.005326510 -0.002133954 0.000607591 0.003465621 -0.000391748 0.003536344 -0.003436270 0.002162630 -0.001333392 0.003890458 -0.002741428 -0.001176063 0.074046577 0.013803623 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -461.652867489568 -461.652896477656 -0.000028988088 -461.652896363441 0.000000114214 -461.652896575387 -0.000000211946 -461.652896640441 -0.000000065054 -461.652896641864 -0.000000001423 -461.652896641889 -0.000000000024 -461.652896641904 -0.000000000015 -461.652896641894 0.000000000009 -461.652896642 9 4.592423261756e+02 -2.130643076414e+03 6.814922730642e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.741900 -9.983000 -9.925242 -9.921679 -9.920127 -9.919274 -9.916865 -9.914536 -9.910487 -9.908544 -9.905157 -0.935570 -0.785120 -0.732648 -0.696441 -0.683666 -0.647598 -0.580809 -0.554641 -0.525351 -0.484266 -0.470101 -0.430438 -0.410170 -0.403341 -0.385273 -0.380400 -0.380045 -0.359292 -0.358368 -0.345279 -0.320602 -0.319928 -0.316620 -0.301927 -0.238005 -0.235321 -0.230365 -0.198537 -0.104727 -0.048029 -0.037012 0.031720 0.081125 0.090756 0.109646 0.112099 0.118666 0.125524 0.133912 0.153814 0.155545 0.160584 0.170942 0.186677 0.205607 0.210180 0.229842 0.234687 0.244063 0.253328 0.264419 0.270403 0.278259 0.289938 0.294227 0.300510 0.321608 0.325054 0.339319 0.349172 0.352436 0.360475 0.366336 0.374833 0.391790 0.395849 0.408647 0.413884 0.423697 0.436328 0.453501 0.467459 0.470622 0.489170 0.511288 0.545490 0.556674 0.572292 0.598216 0.610909 0.631537 0.646186 0.668793 0.720365 0.776635 0.791240 0.812478 0.855515 0.883629 0.904982 0.921713 0.943707 0.968031 0.974050 1.001094 1.046553 1.047146 1.059616 1.118730 1.140528 1.175781 1.199480 1.234963 1.294861 1.347801 1.406636 1.487762 1.674093 22.271890 22.449674 22.507738 22.546173 22.589620 22.611013 22.672177 22.686087 22.722118 22.769767 41.556510 29.117401 15.956104 15.956326 15.953704 15.954695 15.956073 15.955629 15.955688 15.954425 15.953887 15.956367 2.594726 1.512061 1.554288 1.622702 1.617927 1.523825 1.575512 1.458761 1.484603 1.240968 1.156811 1.358011 1.433658 1.210132 1.375369 1.109828 1.101250 1.249726 1.562138 1.526487 1.297148 1.198957 1.481156 1.498255 1.221953 1.158209 1.478941 2.347461 1.660773 1.369487 1.456907 1.733549 1.158134 1.086788 1.809497 1.234291 1.192794 1.118012 1.167441 1.069624 0.892576 1.319080 1.204248 1.692368 1.168224 1.135138 1.354550 1.293148 1.334204 1.453042 1.283356 1.540044 1.333996 1.318759 1.321395 1.280923 1.356190 1.843084 1.415438 1.678550 1.641346 1.792577 1.491678 1.700335 1.494074 1.933029 2.075291 1.970549 2.189042 2.514337 1.554869 1.458138 2.011854 1.508066 2.077348 2.741537 2.396765 2.466221 2.559637 3.055214 2.056272 2.474662 1.991814 2.873926 2.669998 2.407107 2.317862 2.815429 2.964179 2.888599 2.907338 2.913904 2.844068 2.931502 2.966212 3.030266 2.531743 2.597854 2.623514 2.901002 2.583763 2.612701 2.670104 2.660625 2.789220 2.780389 2.896236 5.165421 57.412169 57.404331 57.411270 57.405897 57.401194 57.391509 57.395742 57.391011 57.395776 57.380090 105.844545 4.592423261756D+02 PT995.300S 2017-12-20T20:41:08.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C C C H H H H H H H H H H -0.192631 0.320387 -0.385355 -0.387464 0.050544 -0.234497 -0.226698 -0.231609 -0.310024 -0.091486 -0.755466 0.253747 0.266611 0.233172 0.235327 0.234947 0.256508 0.260999 0.234740 0.231813 0.236437 0.00000 -9.91927 -9.91687 -9.91454 -9.91049 -9.90854 -9.90516 -0.93557 -0.78512 -0.73265 -0.69644 -0.68367 -0.64760 -0.58081 -0.55464 -0.52535 -0.48427 -0.47010 -0.43044 -0.41017 -0.40334 -0.38527 -0.38040 -0.38005 -0.35929 -0.35837 -0.34528 -0.32060 -0.31993 -0.31662 -0.30193 -0.23801 -0.23532 -0.23037 -0.19854 -0.10473 -0.04803 -0.03701 0.03172 0.08113 0.09076 0.10965 0.11210 0.11867 0.12552 0.13391 0.15381 0.15555 0.16058 0.17094 0.18668 0.20561 0.21018 0.22984 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74190 -9.98300 -9.92524 -9.92168 -9.92013 -9.91927 -9.91687 -9.91454 -9.91049 -9.90854 -9.90516 -0.93557 -0.78512 -0.73265 -0.69644 -0.68367 -0.64760 -0.58081 -0.55464 -0.52535 -0.48427 -0.47010 -0.43044 -0.41017 -0.40334 -0.38527 -0.38040 -0.38005 -0.35929 -0.35837 -0.34528 -0.32060 -0.31993 -0.31662 -0.30193 -0.23801 -0.23532 -0.23037 -0.19854 -0.10473 -0.04803 -0.03701 0.03172 0.08113 0.09076 0.10965 0.11210 0.11867 0.12552 0.13391 0.15381 0.15555 0.16058 0.17094 0.18668 0.20561 0.21018 0.22984 0.23469 0.24406 0.25333 0.26442 0.27040 0.27826 0.28994 0.29423 0.30051 0.32161 0.32505 0.33932 0.34917 0.35244 0.36048 0.36634 0.37483 0.39179 0.39585 0.40865 0.41388 0.42370 0.43633 0.45350 0.46746 0.47062 0.48917 0.51129 0.54549 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16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85917 0.97449 0.86722 1.33046 1.05990 0.97399 0.45958 0.23036 0.36239 1.17439 0.81385 0.75560 0.46299 0.90520 0.91712 0.77392 -0.08826 -0.24375 0.23402 1.17440 0.81400 0.75401 0.55710 0.93344 0.92699 0.74491 0.08963 0.09930 0.24174 1.17441 0.81401 0.75609 0.56014 0.91869 0.95867 0.72504 0.03625 0.18944 0.21518 1.17461 0.81378 0.79040 0.36648 0.93183 0.86081 0.67996 0.04871 0.05256 0.18239 1.17441 0.81412 0.75423 0.52863 0.91288 0.93797 0.75557 -0.01312 0.13458 0.24553 1.17441 0.81414 0.75523 0.53100 0.93147 0.92400 0.75046 0.06196 0.04036 0.24528 1.17445 0.81414 0.75942 0.52980 0.94061 0.91528 0.73684 0.13927 -0.02187 0.23867 1.17439 0.81401 0.75654 0.49016 0.91457 0.91867 0.78505 0.01178 0.14132 0.27282 1.17452 0.81406 0.76447 0.51302 0.92474 0.94666 0.67659 0.00548 0.08736 0.19461 1.17420 0.81435 0.72571 0.71746 0.90040 0.90883 0.92155 0.17808 0.18874 0.21587 0.51845 0.26221 0.50919 0.21047 0.51574 0.25522 0.51546 0.25233 0.51545 0.25235 0.51760 0.26743 0.50939 0.23102 0.50427 0.26014 0.51036 0.26255 0.50428 0.26025 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 C C C C C C C C C C H H H H H H H H H H -0.250092 0.294906 -0.335501 -0.347914 0.098488 -0.244804 -0.228300 -0.226602 -0.279314 -0.101515 -0.745185 0.219340 0.280340 0.229044 0.232206 0.232198 0.214974 0.259591 0.235588 0.227083 0.235468 0.00000 1.26208936e-02 1.23517794e+00 9.82865781e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0321 3.1395 0.2498 3.1496 -47.1112 -64.1318 -69.1167 4.5369 -0.0735 -0.2310 13.0087 -4.0119 -8.9968 4.5369 -0.0735 -0.2310 5.3320 8.1067 17.6193 -19.3233 3.4739 4.6874 2.9435 -5.6543 7.7230 -1.6199 -2182.0751 -511.8285 -86.8224 -14.9366 9.4760 -8.7832 -13.1858 18.4940 -13.2794 -487.9042 -467.9668 -110.1849 -2.3048 8.5767 -6.8780 0 -461.6528966 4.234E-9 6.309E-6 9.6716779,-2.9827539,-6.688924,3.373094,-0.0546581,-0.1717476 C01 [X(C10H10O1)] 0.0126209 1.2351779 0.0982866 @ -0.000009552 0.000001181 0.000006251 -0.000005925 -0.000009407 0.000003881 0.000008719 -0.000000110 -0.000001130 0.000012580 0.000001294 0.000000669 -0.000002477 -0.000005857 0.000007262 0.000004067 0.000002209 -0.000012008 -0.000007502 0.000005400 0.000003155 -0.000002687 -0.000004776 -0.000003158 -0.000005978 0.000006758 0.000000171 0.000002967 -0.000004194 0.000000524 -0.000005347 -0.000007839 0.000005855 0.000018897 0.000000348 -0.000009422 -0.000004645 -0.000001852 0.000008484 0.000000391 0.000001641 -0.000013471 0.000000080 0.000000198 0.000003672 0.000000267 0.000002202 -0.000008279 -0.000013125 0.000011152 -0.000005364 0.000004356 0.000000088 0.000011937 0.000001850 0.000004397 0.000003534 0.000001486 0.000001369 -0.000003361 0.000001579 -0.000004201 0.000000798 136.1064 AuxInfo=1/0/N:11,10,8,6,7,9,3,4,2,5,1/E:(4,5)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:21O1C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s5;s9;s10;s3;s4;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000231934 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,10,8,6,7,9,3,4,2,5,1/E:(4,5)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:21O1C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s5;s9;s10;s3;s4;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31990.inp" -scrdir="/scratch/" chk=000231934-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231934 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 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 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 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 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| 0.000059 0.000018 0.102733 0.033547 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.759108e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 528.2555753815 130 304 130 39 39 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 0 136.1064 AuxInfo=1/0/N:11,10,8,6,7,9,3,4,2,5,1/E:(4,5)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:21O1C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s5;s9;s10;s3;s4;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409409 0.000000 3.718265 1.421979 0.000000 2.800958 1.422559 2.447837 0.000000 1.275493 1.507860 2.584062 2.505732 0.000000 4.869170 2.460103 1.412056 2.822438 3.867667 0.000000 4.208581 2.460880 2.827572 1.407744 3.814355 2.448223 0.000000 5.069195 2.844479 2.449895 2.445969 4.350802 1.413842 1.416488 0.000000 2.408445 2.590943 3.034643 3.867426 1.491472 4.446447 5.049935 5.287030 0.000000 2.849440 3.845214 4.398563 4.991581 2.486861 5.810342 6.268963 6.616879 1.364376 0.000000 4.351874 5.142233 5.421031 6.389197 3.912055 6.809824 7.600804 7.785538 2.551323 1.503853 0.000000 4.098819 2.194493 1.094230 3.449168 2.838279 2.161886 3.921578 3.431448 2.708091 4.014728 4.786051 0.000000 2.413303 2.160901 3.428049 1.095083 2.653005 3.917173 2.189462 3.449057 4.138886 5.044860 6.522551 4.341252 0.000000 5.844214 3.450547 2.175422 3.918028 4.755682 1.095590 3.441771 2.178804 5.091725 6.440284 7.267094 2.481705 5.012726 0.000000 4.848620 3.451715 3.923083 2.173384 4.678915 3.441443 1.095511 2.181385 6.008926 7.163867 8.547506 5.017075 2.528204 4.347819 0.000000 6.138521 3.940340 3.442400 3.439383 5.446520 2.179967 2.183496 1.095862 6.360064 7.698678 8.836943 4.332221 4.359342 2.510256 2.515037 0.000000 3.375888 2.794745 2.683097 4.204127 2.242282 4.039511 5.175070 5.112292 1.095268 2.129726 2.792380 2.000905 4.715834 4.480752 6.217947 6.124355 0.000000 2.475589 4.144399 4.985036 5.054689 2.645866 6.370129 6.422188 6.987896 2.103946 1.100791 2.238455 4.800435 4.867426 7.120136 7.203139 8.083541 3.083710 0.000000 4.832071 5.808096 6.148549 6.997005 4.533108 7.530670 8.235296 8.471820 3.275402 2.159152 1.107919 5.543552 7.056524 8.000245 9.150847 9.525638 3.567803 2.599030 0.000000 4.910208 5.192508 5.174248 6.546175 4.203302 6.494873 7.631028 7.612676 2.717834 2.177170 1.103519 4.364948 6.854765 6.797481 8.643689 8.614035 2.501973 3.147714 1.794080 0.000000 4.842314 5.802183 6.122130 7.004284 4.534509 7.503599 8.236801 8.458214 3.274901 2.159562 1.107917 5.500444 7.076954 7.962047 9.159640 9.510290 3.567027 2.600831 1.771449 1.794120 0.000000 C10H10O 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 0 136.1064 AuxInfo=1/0/N:11,10,8,6,7,9,3,4,2,5,1/E:(4,5)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:21O1C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s5;s9;s10;s3;s4;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 2.8580632 0.5518782 0.4639482 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= 3741 NPrTT= 19176 LenC2= 3502 LenP2D= 12323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.00D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -461.450482647545 -461.433135614844 0.017347032700 -461.569155594040 -0.136019979195 -461.585234849385 -0.016079255346 -461.645682515622 -0.060447666237 -461.651837619847 -0.006155104225 -461.652821442936 -0.000983823088 -461.652904340111 -0.000082897175 -461.652910276309 -0.000005936199 -461.652905190827 0.000005085482 -461.652904644417 0.000000546409 -461.652905430531 -0.000000786114 -461.652905411628 0.000000018903 -461.652905443498 -0.000000031869 -461.652905445633 -0.000000002136 -461.652905445686 -0.000000000052 -461.652905445693 -0.000000000008 -461.652905446 17 4.592422665467e+02 -2.130642882306e+03 6.814921349318e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 8515 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387153. 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= 8515 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= 5.38D-15 1.52D-09 XBig12= 4.36D+02 1.62D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.38D-15 1.52D-09 XBig12= 8.92D+01 1.81D+00. 63 vectors produced by pass 2 Test12= 5.38D-15 1.52D-09 XBig12= 3.34D-01 8.52D-02. 63 vectors produced by pass 3 Test12= 5.38D-15 1.52D-09 XBig12= 1.19D-04 1.31D-03. 39 vectors produced by pass 4 Test12= 5.38D-15 1.52D-09 XBig12= 3.54D-08 2.55D-05. 6 vectors produced by pass 5 Test12= 5.38D-15 1.52D-09 XBig12= 5.51D-12 3.71D-07. 2 vectors produced by pass 6 Test12= 5.38D-15 1.52D-09 XBig12= 9.15D-16 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 299 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.161 -2.765 110.858 0.409 0.178 48.958 329.362 -17.868 247.343 1.366 0.265 71.937 (Enter /mnt/data/applications/G09/g09/l716.exe) PT571.700S 2017-12-20T20:44:26.000+01:00 -18.74190 -9.98300 -9.92524 -9.92168 -9.92013 -9.91928 -9.91687 -9.91454 -9.91049 -9.90854 -9.90516 -0.93557 -0.78512 -0.73265 -0.69644 -0.68367 -0.64760 -0.58081 -0.55464 -0.52535 -0.48427 -0.47010 -0.43044 -0.41017 -0.40334 -0.38527 -0.38040 -0.38005 -0.35929 -0.35837 -0.34528 -0.32060 -0.31993 -0.31662 -0.30193 -0.23801 -0.23532 -0.23037 -0.19854 -0.10473 -0.04803 -0.03702 0.03171 0.08112 0.09075 0.10964 0.11209 0.11866 0.12552 0.13391 0.15381 0.15554 0.16058 0.17094 0.18668 0.20560 0.21017 0.22983 0.23468 0.24406 0.25332 0.26438 0.27040 0.27825 0.28993 0.29421 0.30050 0.32160 0.32505 0.33931 0.34917 0.35242 0.36047 0.36631 0.37484 0.39179 0.39579 0.40866 0.41388 0.42370 0.43633 0.45349 0.46746 0.47062 0.48917 0.51129 0.54549 0.55667 0.57230 0.59822 0.61091 0.63155 0.64621 0.66882 0.72038 0.77662 0.79125 0.81249 0.85551 0.88362 0.90498 0.92170 0.94369 0.96800 0.97402 1.00110 1.04656 1.04715 1.05961 1.11872 1.14051 1.17577 1.19947 1.23496 1.29484 1.34779 1.40662 1.48776 1.67409 22.27189 22.44967 22.50774 22.54617 22.58962 22.61101 22.67217 22.68608 22.72212 22.76976 41.55651 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 C C C C C C C C C C H H H H H H H H H H -0.250082 0.294891 -0.335518 -0.347892 0.098442 -0.244811 -0.228291 -0.226593 -0.279375 -0.101479 -0.745174 0.219358 0.280342 0.229055 0.232208 0.232197 0.215019 0.259578 0.235583 0.227080 0.235462 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.250082 0.294891 -0.116161 -0.067550 0.098442 -0.015756 0.003917 0.005604 -0.064356 0.158100 -0.047049 0.00000 -3.49604942e-02 -1.23845291e+00 2.06124480e-02 1.87161121e+02 -2.76523131e+00 1.10857652e+02 4.08968239e-01 1.78105258e-01 4.89580863e+01 -0.0009 0.0000 0.0007 7.9794 9.8282 13.1412 24.7167 68.1989 117.4815 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 23.3362 68.1447 117.4753 157.6735 194.6863 205.6550 259.4328 317.1838 400.3502 401.8485 441.9630 473.2823 614.5343 658.2824 666.0510 695.1238 776.9270 818.0528 850.2615 857.1215 917.3436 942.3703 979.1325 989.3268 992.2199 1012.9644 1021.6000 1039.0166 1056.3750 1087.4363 1121.9485 1172.7794 1189.4407 1225.0010 1291.8192 1301.8001 1341.5845 1386.8377 1393.5209 1433.9756 1456.2082 1463.4707 1480.4670 1531.9106 1589.9938 1609.5698 1657.0775 2967.0026 3039.0708 3081.3967 3106.3378 3127.3111 3135.5199 3141.2271 3152.5046 3160.8568 3170.0172 3.4111 2.0745 3.6209 2.4655 1.6260 2.5127 4.6142 5.1049 2.9154 4.2956 3.4780 5.0100 6.4261 6.4725 2.8782 1.6403 1.6099 4.7720 1.9284 1.3836 1.9121 1.4520 1.1182 6.1365 1.3393 1.3445 2.7209 1.9179 1.6058 1.6638 2.3810 1.0645 1.1219 2.0493 1.4010 1.6523 1.4855 9.0119 1.2323 2.2882 1.0477 1.1055 2.1856 8.6536 6.2532 6.0882 5.6835 1.0372 1.0955 1.0968 1.0929 1.0851 1.0894 1.0901 1.0922 1.0947 1.1004 0.0011 0.0057 0.0294 0.0361 0.0363 0.0626 0.1830 0.3026 0.2753 0.4087 0.4003 0.6612 1.4299 1.6525 0.7523 0.4670 0.5726 1.8816 0.8214 0.5989 0.9481 0.7597 0.6316 3.5388 0.7768 0.8128 1.6731 1.2199 1.0558 1.1592 1.7659 0.8627 0.9352 1.8119 1.3775 1.6498 1.5753 10.2122 1.4100 2.7723 1.3089 1.3950 2.8224 11.9650 9.3141 9.2931 9.1951 5.3796 5.9612 6.1357 6.2131 6.2525 6.3106 6.3372 6.3953 6.4440 6.5149 2.1524 0.6475 1.4258 0.8282 0.5889 0.0879 6.9004 0.3303 0.6550 4.1019 0.8836 1.0234 0.3413 17.9872 23.2369 61.4103 38.5521 5.9106 0.4888 1.0315 82.4095 0.1687 57.7273 2.2289 2.9231 1.4595 9.6692 5.1440 0.3431 11.1846 1.3284 3.8555 16.7401 106.8284 76.8552 74.0528 40.1339 3.6198 14.6820 8.9511 16.6390 58.5659 4.4924 120.7349 8.7320 29.2478 181.8461 18.8292 16.6983 11.8062 12.0472 0.4224 15.4650 0.2738 19.5311 34.0447 21.0917 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.22 0.00 0.00 0.02 0.00 0.00 0.17 0.00 0.00 -0.16 0.00 0.00 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