Gaussian 09 GINC-KIMIK2064 CBGUSER 000181575 EM64L-G09RevD.01 19-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 112.08500000000001 0 1 AuxInfo=1/0/N:4,9,2,3,5,6,7,8,1/CRV:4.3,5.3,6.3,7.3,8.3,9.1/rA:21O1CC3CC3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s6;s1s7;s8;s2;s2;s3;s4;s4;s4;s5;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3015.inp" -scrdir="/scratch/" chk=000181575.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000181575 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 9 8 3 4 10 11 5 12 13 14 15 6 16 7 17 8 18 9 19 20 21 1.2139 1.4981 1.5268 1.1108 1.1132 1.3418 1.0922 1.0966 1.0969 1.0962 1.4628 1.0929 1.3406 1.0951 1.4851 1.0951 1.505 1.0965 1.1011 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 10 2 2 5 2 2 2 13 13 14 3 3 6 5 5 7 6 6 8 1 1 7 8 8 8 19 19 20 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 4 10 11 10 11 11 5 12 12 13 14 15 14 15 15 6 16 16 7 17 17 8 18 18 7 9 9 19 20 21 20 21 21 112.3175 110.9801 108.68 109.58 109.8389 105.1937 123.0606 115.179 121.7556 111.0963 111.4798 111.9236 107.288 107.3131 107.502 122.5564 121.3766 116.067 122.6301 115.8867 121.4832 125.5163 121.7194 112.7643 120.4766 120.9954 118.528 111.8196 110.6028 111.8417 107.1493 108.0336 107.1593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 10 11 11 3 3 3 10 10 10 11 11 11 2 2 12 12 3 3 16 16 5 5 17 17 6 6 18 18 1 1 1 7 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 5 12 5 12 5 12 13 14 15 13 14 15 13 14 15 6 16 6 16 7 17 7 17 8 18 8 18 1 9 1 9 19 20 21 19 20 21 149.8181 -30.9578 26.767 -154.0089 -88.4437 90.7804 -178.85 -59.2391 61.2089 -55.0155 64.5954 -174.9566 60.075 179.6859 -59.8661 178.9668 -1.042 -0.2075 179.7838 -179.8187 0.2135 0.1896 -179.7782 -179.9515 0.02 0.0145 179.986 179.8984 -0.1058 -0.0754 179.9205 -119.2182 0.1113 119.4678 60.786 -179.8846 -60.5281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15450 LenC2= 2853 LenP2D= 9961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.03D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00404 0.00697 0.00966 0.01258 0.01675 0.01971 0.02078 0.02092 0.02694 0.02883 0.03283 0.04171 0.05527 0.05576 0.05589 0.07269 0.07455 0.09356 0.12888 0.14283 0.15983 0.16000 0.16000 0.16000 0.16006 0.16017 0.16092 0.16346 0.16653 0.20778 0.21958 0.22011 0.22022 0.22756 0.23208 0.25111 0.29637 0.31900 0.32095 0.32421 0.32563 0.33163 0.33619 0.34041 0.34068 0.34096 0.34108 0.34209 0.34230 0.34305 0.34519 0.34725 0.37569 0.56872 0.58496 0.78770 RFO step: Lambda=-2.69053558D-07. 1 2 3 0.00231357 0.00000300 0.00000000 0.00000187 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 2.40399 2.85120 2.93416 2.09042 2.09848 2.58917 2.08399 2.08795 2.08691 2.08954 2.75071 2.07859 2.59835 2.07930 2.79651 2.07636 2.89053 2.08985 2.08007 2.08995 1.96257 1.92021 1.90531 1.91883 1.89097 1.86299 2.18793 2.02482 2.07036 1.93125 1.93568 1.93937 1.88953 1.88284 1.88321 2.15723 2.08139 2.04456 2.16788 2.03129 2.08401 2.18812 2.09833 1.99674 2.09083 2.10395 2.08840 1.94132 1.89933 1.94015 1.90227 1.87807 1.90202 2.12775 -1.00074 -0.01736 3.13733 -2.05628 1.09841 3.10591 -1.08003 1.01464 -1.03139 1.06585 -3.12265 0.99850 3.09574 -1.09277 -3.13510 0.00739 -0.00692 3.13558 -3.14050 0.00066 0.00021 3.14136 3.14134 -0.00002 0.00020 -3.14117 -3.14094 -0.00049 0.00044 3.14088 -2.09915 -0.00328 2.09157 1.04360 3.13947 -1.04887 -0.00013 -0.00002 0.00003 0.00000 -0.00004 0.00006 0.00004 0.00000 -0.00001 0.00000 -0.00014 0.00002 0.00005 0.00002 -0.00004 0.00002 0.00009 -0.00001 -0.00004 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00006 -0.00006 0.00000 -0.00001 -0.00006 0.00001 0.00003 0.00003 -0.00002 -0.00003 0.00005 0.00000 0.00003 -0.00002 0.00005 -0.00005 0.00000 0.00001 0.00008 -0.00008 -0.00011 0.00002 -0.00007 0.00005 0.00007 0.00005 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00003 -0.00003 -0.00013 0.00011 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00015 -0.00002 0.00004 0.00004 -0.00006 0.00017 0.00002 -0.00006 0.00004 -0.00008 -0.00003 0.00002 0.00005 0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00005 -0.00005 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00003 -0.00335 -0.00348 -0.00329 -0.00341 -0.00350 -0.00363 -0.00006 -0.00007 -0.00005 -0.00016 -0.00017 -0.00015 0.00003 0.00001 0.00004 -0.00013 -0.00002 0.00000 0.00010 -0.00012 0.00000 -0.00022 -0.00011 0.00019 0.00007 0.00007 -0.00005 -0.00009 0.00023 0.00002 0.00035 0.00022 0.00022 0.00025 -0.00011 -0.00010 -0.00008 -0.00017 0.00006 0.00014 0.00000 -0.00015 0.00010 0.00007 0.00000 -0.00004 -0.00001 -0.00031 0.00007 0.00009 0.00003 -0.00001 0.00005 0.00030 -0.00004 -0.00010 -0.00005 -0.00012 0.00013 -0.00027 0.00004 0.00003 0.00020 -0.00003 0.00038 -0.00036 0.00006 -0.00004 -0.00040 0.00012 0.00013 0.00015 -0.00007 -0.00018 0.00025 0.00000 0.00010 -0.00010 0.00025 -0.00024 0.00000 0.00005 0.00029 -0.00034 -0.00076 0.00026 -0.00034 0.00026 0.00022 0.00039 -0.00135 -0.00048 -0.00142 -0.00054 -0.00158 -0.00071 0.00054 0.00071 0.00061 0.00066 0.00082 0.00072 0.00094 0.00111 0.00101 0.00125 0.00043 0.00036 -0.00046 0.00075 -0.00007 0.00155 0.00073 -0.00008 0.00003 0.00076 0.00087 -0.00016 0.00000 -0.00027 -0.00010 0.00125 0.00128 0.00171 0.00108 0.00111 0.00154 -0.00020 -0.00007 0.00026 -0.00003 -0.00016 0.00012 0.00009 0.00000 -0.00005 0.00000 -0.00030 0.00006 0.00009 0.00004 -0.00003 0.00006 0.00031 -0.00003 -0.00010 -0.00005 -0.00027 0.00011 -0.00023 0.00009 -0.00004 0.00037 -0.00001 0.00033 -0.00032 -0.00002 -0.00007 -0.00038 0.00017 0.00015 0.00018 -0.00004 -0.00020 0.00024 -0.00001 0.00011 -0.00010 0.00027 -0.00024 -0.00003 0.00005 0.00034 -0.00039 -0.00078 0.00027 -0.00036 0.00027 0.00022 0.00042 -0.00471 -0.00396 -0.00470 -0.00395 -0.00508 -0.00434 0.00048 0.00064 0.00056 0.00050 0.00065 0.00057 0.00097 0.00112 0.00104 0.00112 0.00041 0.00035 -0.00035 0.00063 -0.00007 0.00132 0.00062 0.00011 0.00010 0.00083 0.00082 -0.00026 0.00023 -0.00024 0.00025 0.00147 0.00150 0.00196 0.00098 0.00100 0.00147 2.40379 2.85113 2.93442 2.09040 2.09832 2.58929 2.08408 2.08796 2.08686 2.08954 2.75040 2.07865 2.59844 2.07935 2.79648 2.07643 2.89084 2.08981 2.07996 2.08990 1.96229 1.92031 1.90508 1.91891 1.89094 1.86337 2.18792 2.02515 2.07004 1.93123 1.93561 1.93900 1.88970 1.88298 1.88339 2.15718 2.08119 2.04481 2.16787 2.03141 2.08391 2.18838 2.09809 1.99672 2.09088 2.10429 2.08802 1.94054 1.89960 1.93978 1.90254 1.87829 1.90244 2.12305 -1.00470 -0.02207 3.13337 -2.06137 1.09407 3.10639 -1.07940 1.01520 -1.03089 1.06650 -3.12208 0.99947 3.09686 -1.09172 -3.13399 0.00780 -0.00657 3.13522 -3.13987 0.00058 0.00153 -3.14120 3.14145 0.00008 0.00103 -3.14035 -3.14119 -0.00026 0.00019 3.14113 -2.09768 -0.00178 2.09353 1.04458 3.14048 -1.04740 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000038 0.007992 0.002314 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.741071e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 9 8 3 4 10 11 5 12 13 14 15 6 16 7 17 8 18 9 19 20 21 1.2721 1.5088 1.5527 1.1062 1.1105 1.3701 1.1028 1.1049 1.1043 1.1057 1.4556 1.0999 1.375 1.1003 1.4798 1.0988 1.5296 1.1059 1.1007 1.106 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 4 4 10 2 2 5 2 2 2 13 13 14 3 3 6 5 5 7 6 6 8 1 1 7 8 8 8 19 19 20 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 4 10 11 10 11 11 5 12 12 13 14 15 14 15 15 6 16 16 7 17 17 8 18 18 7 9 9 19 20 21 20 21 21 112.4468 110.0197 109.1661 109.9407 108.3449 106.7416 125.3592 116.0137 118.623 110.6526 110.9063 111.118 108.262 107.8787 107.9003 123.5999 119.2551 117.1449 124.2105 116.3846 119.4049 125.3698 120.2253 114.4048 119.7956 120.5477 119.6566 111.2292 108.8238 111.1623 108.9919 107.6056 108.9779 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 4 10 10 11 11 3 3 3 10 10 10 11 11 11 2 2 12 12 3 3 16 16 5 5 17 17 6 6 18 18 1 1 1 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 5 12 5 12 5 12 13 14 15 13 14 15 13 14 15 6 16 6 16 7 17 7 17 8 18 8 18 1 9 1 9 19 20 21 19 20 121.9112 -57.3383 -0.9948 179.7556 -117.8164 62.9341 177.9553 -61.8814 58.1347 -59.0943 61.0689 -178.9149 57.2097 177.3729 -62.6109 -179.6281 0.4236 -0.3964 179.6553 -179.9375 0.0376 0.0118 -180.0131 179.9857 -0.0011 0.0113 -179.9755 -179.9624 -0.0283 0.025 179.9592 -120.2724 -0.1878 119.8381 59.7939 179.8785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 112.08500000000001 AuxInfo=1/0/N:4,9,2,3,5,6,7,8,1/CRV:4.3,5.3,6.3,7.3,8.3,9.1/rA:21O1CC3CC3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s6;s1s7;s8;s2;s2;s3;s4;s4;s4;s5;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.303298 0.000000 6.013774 1.498071 0.000000 8.454138 1.526806 2.512465 0.000000 4.806138 2.497517 1.341756 3.728350 0.000000 3.586122 3.856404 2.460180 4.922522 1.462799 0.000000 2.346886 4.957463 3.682634 6.126327 2.460015 1.340567 0.000000 1.213947 6.339598 4.972990 7.419379 3.861285 2.513108 1.485086 0.000000 2.370726 6.757429 5.280822 7.635028 4.454016 2.991574 2.570085 1.504992 0.000000 7.316722 1.110786 2.160939 2.168338 2.676307 4.123669 5.021585 6.474230 7.100300 0.000000 7.675130 1.113232 2.133489 2.173498 3.000449 4.316685 5.365533 6.738925 7.173914 1.766719 0.000000 6.275521 2.197570 1.092189 2.653677 2.129722 2.720815 4.055873 5.134372 5.123199 3.076891 2.737996 0.000000 9.374598 2.176900 3.464742 1.096584 4.596600 5.887851 7.036007 8.382707 8.676964 2.485056 2.522138 3.716587 0.000000 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13246 0.85922 0.97464 0.84130 1.19438 1.19548 1.01144 0.29098 0.35078 0.34507 1.17424 0.81427 0.72615 0.62727 0.87181 0.91485 0.89654 0.08291 0.18797 0.14723 1.17447 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45.4869 -36.2782 -87.2236 -39.0743 -514.1251 -513.8394 -62.7707 -22.9292 -28.3452 13.2919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:4,9,2,3,5,6,7,8,1/CRV:4.3,5.3,6.3,7.3,8.3,9.1/rA:21O1CC3CC3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s6;s1s7;s8;s2;s2;s3;s4;s4;s4;s5;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.443109 0.000000 6.123388 1.508789 0.000000 8.406483 1.552691 2.544855 0.000000 4.884548 2.558578 1.370130 3.658082 0.000000 3.661593 3.906758 2.490663 4.871977 1.455612 0.000000 2.383108 5.060492 3.756617 6.060584 2.501993 1.374988 0.000000 1.272134 6.421738 5.027630 7.353467 3.887529 2.536970 1.479849 0.000000 2.436390 6.837787 5.343409 7.643266 4.494206 3.039740 2.601861 1.529602 0.000000 7.409343 1.106204 2.154737 2.192282 2.681586 4.135508 5.074152 6.521532 7.168609 0.000000 8.045457 1.110465 2.147023 2.174701 3.248319 4.505521 5.685213 7.002115 7.334604 1.778909 0.000000 6.338595 2.225338 1.102798 2.861882 2.130978 2.714972 4.087076 5.138752 5.129605 3.121707 2.586898 0.000000 9.378164 2.200413 3.498271 1.104898 4.574156 5.872715 7.021060 8.360918 8.709569 2.535090 2.500469 3.872320 0.000000 8.120621 2.203220 2.831545 1.104345 3.656831 4.783866 5.858938 7.126426 7.480525 2.551242 3.101708 3.220670 1.790280 0.000000 8.676438 2.206953 2.806492 1.105737 4.070287 5.079954 6.369153 7.539017 7.606421 3.116301 2.543088 2.678182 1.787065 1.786862 0.000000 4.993219 2.793976 2.135445 3.950614 1.099941 2.188526 2.735103 4.214271 5.118899 2.455226 3.525245 3.106410 4.704598 3.864733 4.605185 0.000000 4.039875 4.215703 2.707276 5.025437 2.180145 1.100321 2.141711 2.782921 2.681866 4.694486 4.709238 2.463920 6.082272 5.008078 4.990552 3.137552 0.000000 2.568053 5.211692 4.123533 6.269024 2.758259 2.149173 1.098765 2.177363 3.559196 4.987451 5.875561 4.692242 7.135270 6.017257 6.749469 2.532307 3.119778 0.000000 3.168682 6.591579 5.102979 7.191651 4.409166 3.030147 2.910371 2.188091 1.105899 7.011313 7.167117 4.779881 8.285321 6.949923 7.074080 5.138005 2.483315 3.917950 0.000000 2.531904 7.936996 6.443910 8.730659 5.569120 4.113722 3.502505 2.153552 1.100725 8.248863 8.427988 6.214853 9.800940 8.538980 8.678212 6.136228 3.777962 4.328206 1.796359 0.000000 3.165639 6.597339 5.106772 7.493497 4.412431 3.033544 2.911434 2.187293 1.105956 7.013443 6.938052 4.786630 8.540062 7.490932 7.385817 5.140311 2.488350 3.917971 1.784944 1.796249 0.000000 5.7217065 0.4657618 0.4446747 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= 112 112 112 112 112 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15450 LenC2= 2844 LenP2D= 9931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.20D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 112 112 112 112 112 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -386.473933801775 -386.509434869231 -0.035501067456 -386.636177235699 -0.126742366469 -384.448329929802 2.187847305898 -386.494335979398 -2.046006049596 -386.702726098367 -0.208390118970 -386.710674963961 -0.007948865593 -386.712022868573 -0.001347904612 -386.712394952632 -0.000372084059 -386.712396582926 -0.000001630294 -386.712388622689 0.000007960237 -386.712388360694 0.000000261995 -386.712388761414 -0.000000400720 -386.712388767796 -0.000000006382 -386.712388771295 -0.000000003498 -386.712388772455 -0.000000001161 -386.712388772470 -0.000000000015 -386.712388772485 -0.000000000015 -386.712388772 18 3.852017417747e+02 -1.686571770880e+03 5.213059301112e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22506352. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77800065e+00 -6.90707285e-01 -3.89399110e-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 1 1 1 1 1 1 1 1 1 1 1 1 0.064049877 0.045726760 0.025489152 -0.005058400 0.004876675 0.006561315 -0.020652922 -0.001033766 -0.000917925 -0.006817760 0.000767544 -0.002606899 0.029538868 -0.000310449 -0.000135199 -0.030959069 -0.006046399 -0.003915107 0.029232416 0.011180512 0.006703443 -0.057461329 -0.032946226 -0.018595838 0.007404103 -0.013960945 -0.007155245 0.002146654 -0.002247685 0.000264406 -0.001562368 -0.000678544 -0.001395142 0.003978579 -0.005413228 -0.001935764 -0.005274762 0.001822069 0.001081351 0.002286536 0.001964646 -0.004680052 0.000176879 -0.006557240 0.000404990 -0.002575076 0.003785235 0.001524831 0.001829362 -0.002493673 -0.001251190 -0.002436974 0.002375447 0.001162526 -0.004534791 0.000149491 -0.004744873 0.001412273 0.002816009 0.001503644 -0.004722095 -0.003776233 0.002637580 0.064049877 0.015773867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -386.720828595082 -386.721568816695 -0.000740221612 -386.721563799677 0.000005017017 -386.721571051008 -0.000007251331 -386.721571840262 -0.000000789254 -386.721686700113 -0.000114859851 -386.721686593506 0.000000106607 -386.721686760843 -0.000000167337 -386.721686783352 -0.000000022509 -386.721686791729 -0.000000008378 -386.721686792308 -0.000000000578 -386.721686792329 -0.000000000021 -386.721686792331 -0.000000000002 -386.721686792 13 3.846750924230e+02 -1.676614600463e+03 5.166418971908e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22505952. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.742436 -9.981187 -9.930671 -9.926210 -9.920216 -9.914605 -9.911566 -9.898322 -9.894797 -0.933555 -0.757802 -0.723500 -0.680463 -0.650470 -0.593107 -0.545102 -0.514582 -0.474190 -0.432442 -0.425445 -0.399568 -0.392257 -0.389755 -0.367920 -0.347179 -0.343455 -0.330675 -0.327306 -0.315836 -0.311645 -0.310443 -0.288947 -0.213453 -0.191227 -0.103521 -0.020890 0.031003 0.077749 0.090102 0.094948 0.104903 0.117830 0.130515 0.141445 0.146068 0.157109 0.159741 0.164956 0.174751 0.180692 0.197915 0.208284 0.217082 0.239613 0.245378 0.250976 0.263594 0.271699 0.283260 0.295433 0.302515 0.317193 0.327593 0.332612 0.338106 0.350339 0.365055 0.375783 0.394923 0.408365 0.430319 0.446287 0.454237 0.464701 0.483749 0.495871 0.512851 0.538190 0.577885 0.618773 0.625983 0.685240 0.747536 0.784138 0.832471 0.844284 0.868178 0.901069 0.908873 0.927096 0.958092 0.980167 1.042246 1.056830 1.065061 1.076874 1.108606 1.116067 1.193869 1.266736 1.282828 1.318981 1.347845 1.374073 1.658257 22.326001 22.448995 22.515098 22.566696 22.609555 22.634666 22.698396 22.738092 41.548427 29.117541 15.957854 15.955258 15.956368 15.955225 15.958015 15.954301 15.957991 15.954962 2.619297 1.513030 1.490503 1.517370 1.488369 1.488958 1.543499 1.114837 1.391944 1.235185 1.220124 1.107208 1.212453 1.027079 1.282074 1.370301 1.246719 1.624712 1.292259 1.322243 1.297599 1.107403 1.336563 1.360146 2.360155 1.673591 1.673851 1.447385 1.013875 1.084163 1.029996 1.109848 1.097795 1.067547 1.131339 1.246366 1.183941 1.051206 0.995822 1.088015 1.169797 1.465995 1.709202 1.177671 1.197529 1.393634 1.143800 1.296665 1.214877 1.536996 1.354674 1.416131 1.281641 1.554720 1.535986 1.420668 1.448355 1.557322 2.417747 2.297595 1.259180 2.061979 2.191581 1.685314 1.933165 1.678294 2.549102 2.874611 1.967989 2.348519 2.665345 2.234712 2.512215 2.676516 2.390046 2.781421 2.752056 2.845046 2.957811 2.917888 3.066445 3.019781 3.032534 2.594010 2.532943 2.511275 2.586861 2.657157 2.613199 2.763156 2.612884 2.689504 2.676727 2.724124 2.757967 5.151783 57.409122 57.408290 57.407004 57.397178 57.392013 57.379908 57.395302 57.390071 105.844819 3.846750924230D+02 PT525.200S 2017-09-19T09:56:07.000+02:00 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 H H H H H H H H H H H H -0.195741 -0.443236 -0.145468 -0.695793 -0.224585 -0.152588 -0.322571 0.188257 -0.806559 0.219020 0.221249 0.226018 0.225957 0.224961 0.215593 0.240941 0.240543 0.252123 0.236957 0.257997 0.236923 0.00000 -9.91461 -9.91157 -9.89832 -9.89480 -0.93355 -0.75780 -0.72350 -0.68046 -0.65047 -0.59311 -0.54510 -0.51458 -0.47419 -0.43244 -0.42544 -0.39957 -0.39226 -0.38975 -0.36792 -0.34718 -0.34345 -0.33068 -0.32731 -0.31584 -0.31164 -0.31044 -0.28895 -0.21345 -0.19123 -0.10352 -0.02089 0.03100 0.07775 0.09010 0.09495 0.10490 0.11783 0.13051 0.14144 0.14607 0.15711 0.15974 0.16496 0.17475 0.18069 0.19792 0.20828 0.21708 0.23961 0.24538 0.25098 0.26359 0.27170 0.28326 0.29543 0.30252 0.31719 0.32759 0.33261 0.33811 0.35034 0.36505 0.37578 0.39492 0.40836 0.43032 0.44629 0.45424 0.46470 0.48375 0.49587 0.51285 0.53819 0.57788 0.61877 0.62598 0.68524 0.74754 0.78414 0.83247 0.84428 0.86818 0.90107 0.90887 0.92710 0.95809 0.98017 1.04225 1.05683 1.06506 1.07687 1.10861 1.11607 1.19387 1.26674 1.28283 1.31898 1.34785 1.37407 1.65826 22.32600 22.44900 22.51510 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1.10365 0.44395 0.59510 -0.67251 0.27043 -0.23449 -0.19150 1.85222 -0.15062 0.30033 -1.00908 0.42722 0.52772 -0.67167 0.00812 0.23041 -0.03399 -0.12141 -0.00895 -0.08163 -0.03044 0.01464 0.01227 -0.11828 -0.01443 -0.03610 -0.01288 -0.00993 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13256 0.85914 0.97770 0.87024 1.17078 1.20875 0.97592 0.31416 0.36467 0.36414 1.17427 0.81427 0.72580 0.64569 0.86667 0.92271 0.88214 0.09904 0.18987 0.12818 1.17452 0.81406 0.76309 0.49535 0.91806 0.90351 0.73206 0.00199 0.11795 0.21950 1.17427 0.81441 0.72675 0.67975 0.90007 0.92269 0.87418 0.19430 0.22552 0.15344 1.17443 0.81406 0.75966 0.49270 0.91235 0.91310 0.78077 0.03159 0.11877 0.22890 1.17448 0.81399 0.76774 0.50401 0.92838 0.91662 0.73671 -0.00470 0.08759 0.22454 1.17443 0.81403 0.75580 0.55110 0.90490 0.91873 0.77811 0.01655 0.15461 0.23755 1.17467 0.81397 0.79523 0.33482 0.88443 0.87330 0.69281 0.04401 0.03056 0.15984 1.17421 0.81428 0.72744 0.70931 0.94406 0.87598 0.91377 0.26758 0.16204 0.19695 0.51336 0.27088 0.50852 0.27710 0.51490 0.26546 0.51057 0.26615 0.50999 0.26342 0.51072 0.27558 0.51376 0.24783 0.51553 0.25001 0.51004 0.23807 0.50554 0.26153 0.50580 0.23558 0.50550 0.26126 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 H H H H H H H H H H H H -0.238067 -0.448633 -0.140108 -0.665381 -0.226326 -0.149357 -0.305800 0.196372 -0.785604 0.215759 0.214380 0.219647 0.223283 0.226590 0.213697 0.238403 0.234466 0.251890 0.232931 0.258611 0.233248 0.00000 -1.96257032e+00 -8.35952020e-01 -2.28252748e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9884 -2.1248 -0.5802 5.4530 -66.0699 -52.6940 -56.8831 -7.9531 -3.0703 1.3118 -7.5209 5.8550 1.6659 -7.9531 -3.0703 1.3118 -88.7725 4.9835 -5.5751 -0.0311 -30.5591 -9.7037 6.5930 1.8908 -0.0134 -2.2255 -3128.3402 -237.4400 -151.2460 -94.2931 -108.4010 35.6337 -24.1097 -54.2247 -27.2571 -530.6240 -511.7774 -62.9909 -14.1756 -17.5663 11.2208 0 -386.7216868 7.661E-9 7.554E-5 -5.5916223,4.3530586,1.2385638,-5.9129098,-2.2826986,0.9752952 C01 [X(C8H12O1)] -1.9625703 -0.835952 -0.2282527 @ -0.000120572 -0.000051192 -0.000043651 -0.000008269 0.000046561 0.000073040 -0.000159012 -0.000008662 0.000020869 -0.000041262 0.000024669 -0.000096883 0.000247261 -0.000035561 0.000004867 -0.000234246 0.000058425 -0.000031655 0.000109004 -0.000087248 -0.000014951 0.000099794 0.000194517 0.000071551 0.000093542 -0.000249333 -0.000050524 0.000013875 -0.000001745 0.000004253 0.000040766 -0.000015221 -0.000038847 0.000056846 -0.000032735 -0.000004750 0.000006750 0.000008709 0.000012640 0.000007276 -0.000003030 0.000018179 0.000017235 -0.000014888 0.000038360 -0.000038510 0.000028582 -0.000013379 0.000023132 -0.000022741 0.000013031 -0.000021159 0.000013998 0.000016958 -0.000022486 0.000077023 0.000007103 -0.000034506 0.000014252 0.000003999 -0.000035462 0.000055621 0.000009790 112.08500000000001 AuxInfo=1/0/N:4,9,2,3,5,6,7,8,1/CRV:4.3,5.3,6.3,7.3,8.3,9.1/rA:21O1CC3CC3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s6;s1s7;s8;s2;s2;s3;s4;s4;s4;s5;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000181575 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:4,9,2,3,5,6,7,8,1/CRV:4.3,5.3,6.3,7.3,8.3,9.1/rA:21O1CC3CC3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s6;s1s7;s8;s2;s2;s3;s4;s4;s4;s5;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7263.inp" -scrdir="/scratch/" chk=000181575-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 000181575 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000302 0.000086 0.018393 0.005666 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.727670e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 388.5759375960 114 264 114 34 34 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 0 112.08500000000001 AuxInfo=1/0/N:4,9,2,3,5,6,7,8,1/CRV:4.3,5.3,6.3,7.3,8.3,9.1/rA:21O1CC3CC3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s6;s1s7;s8;s2;s2;s3;s4;s4;s4;s5;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.443109 0.000000 6.123388 1.508789 0.000000 8.406483 1.552691 2.544855 0.000000 4.884548 2.558578 1.370129 3.658083 0.000000 3.661593 3.906758 2.490662 4.871977 1.455612 0.000000 2.383108 5.060492 3.756617 6.060583 2.501993 1.374988 0.000000 1.272135 6.421738 5.027629 7.353467 3.887529 2.536970 1.479850 0.000000 2.436390 6.837787 5.343409 7.643266 4.494206 3.039740 2.601861 1.529602 0.000000 7.409343 1.106204 2.154737 2.192282 2.681586 4.135507 5.074152 6.521532 7.168608 0.000000 8.045457 1.110466 2.147023 2.174701 3.248319 4.505521 5.685213 7.002115 7.334603 1.778909 0.000000 6.338594 2.225337 1.102798 2.861882 2.130977 2.714971 4.087075 5.138751 5.129605 3.121707 2.586897 0.000000 9.378164 2.200413 3.498271 1.104898 4.574156 5.872714 7.021060 8.360918 8.709568 2.535090 2.500469 3.872320 0.000000 8.120621 2.203220 2.831545 1.104345 3.656831 4.783865 5.858938 7.126426 7.480525 2.551243 3.101708 3.220670 1.790280 0.000000 8.676439 2.206954 2.806493 1.105737 4.070287 5.079954 6.369153 7.539018 7.606422 3.116302 2.543088 2.678182 1.787064 1.786863 0.000000 4.993218 2.793976 2.135444 3.950614 1.099941 2.188525 2.735103 4.214271 5.118898 2.455226 3.525245 3.106409 4.704598 3.864733 4.605186 0.000000 4.039875 4.215703 2.707275 5.025436 2.180144 1.100320 2.141711 2.782921 2.681867 4.694486 4.709237 2.463920 6.082271 5.008077 4.990552 3.137551 0.000000 2.568053 5.211692 4.123532 6.269024 2.758259 2.149173 1.098765 2.177363 3.559195 4.987451 5.875560 4.692241 7.135270 6.017257 6.749469 2.532307 3.119778 0.000000 3.168682 6.591579 5.102978 7.191651 4.409165 3.030146 2.910370 2.188090 1.105900 7.011312 7.167116 4.779880 8.285320 6.949922 7.074080 5.138004 2.483315 3.917950 0.000000 2.531904 7.936996 6.443910 8.730659 5.569120 4.113722 3.502505 2.153552 1.100725 8.248863 8.427987 6.214853 9.800940 8.538980 8.678213 6.136228 3.777963 4.328206 1.796360 0.000000 3.165639 6.597339 5.106771 7.493497 4.412431 3.033544 2.911434 2.187293 1.105956 7.013442 6.938051 4.786629 8.540061 7.490931 7.385817 5.140311 2.488350 3.917971 1.784944 1.796249 0.000000 C8H12O 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 0 112.08500000000001 AuxInfo=1/0/N:4,9,2,3,5,6,7,8,1/CRV:4.3,5.3,6.3,7.3,8.3,9.1/rA:21O1CC3CC3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s6;s1s7;s8;s2;s2;s3;s4;s4;s4;s5;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 5.7217079 0.4657619 0.4446747 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15450 LenC2= 2844 LenP2D= 9931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.20D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 112 112 112 112 112 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -386.494090337964 -386.570134235049 -0.076043897085 -386.607258874884 -0.037124639835 -384.634284628254 1.972974246630 -386.516963686865 -1.882679058611 -386.708860501353 -0.191896814488 -386.718757501747 -0.009897000394 -386.720889067292 -0.002131565545 -386.721627017812 -0.000737950521 -386.721628007590 -0.000000989778 -386.721630086224 -0.000002078634 -386.721674694150 -0.000044607926 -386.721674762777 -0.000000068627 -386.721674719334 0.000000043443 -386.721674781651 -0.000000062318 -386.721674783010 -0.000000001358 -386.721674783333 -0.000000000324 -386.721674783341 -0.000000000008 -386.721674783344 -0.000000000002 -386.721674783 19 3.846751432312e+02 -1.676614673605e+03 5.166419179943e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22506144. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22500045. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.12D-15 1.52D-09 XBig12= 7.33D+02 2.59D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.12D-15 1.52D-09 XBig12= 1.90D+02 2.32D+00. 63 vectors produced by pass 2 Test12= 4.12D-15 1.52D-09 XBig12= 6.19D-01 8.52D-02. 63 vectors produced by pass 3 Test12= 4.12D-15 1.52D-09 XBig12= 1.19D-04 1.43D-03. 28 vectors produced by pass 4 Test12= 4.12D-15 1.52D-09 XBig12= 5.17D-09 1.43D-05. 2 vectors produced by pass 5 Test12= 4.12D-15 1.52D-09 XBig12= 4.85D-13 1.06D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 282 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.836 -14.316 80.884 7.725 -2.863 55.268 404.052 -84.597 151.851 33.829 -13.815 85.032 (Enter /mnt/data/applications/G09/g09/l716.exe) PT443.900S 2017-09-19T09:58:05.000+02:00 -18.74244 -9.98119 -9.93067 -9.92621 -9.92022 -9.91461 -9.91157 -9.89832 -9.89479 -0.93355 -0.75780 -0.72350 -0.68046 -0.65047 -0.59311 -0.54510 -0.51458 -0.47419 -0.43244 -0.42544 -0.39957 -0.39226 -0.38975 -0.36792 -0.34718 -0.34345 -0.33067 -0.32731 -0.31584 -0.31164 -0.31044 -0.28895 -0.21345 -0.19123 -0.10352 -0.02089 0.03102 0.07775 0.09010 0.09496 0.10491 0.11783 0.13052 0.14145 0.14607 0.15712 0.15975 0.16496 0.17476 0.18070 0.19792 0.20828 0.21708 0.23962 0.24539 0.25100 0.26360 0.27171 0.28328 0.29546 0.30252 0.31722 0.32760 0.33261 0.33812 0.35038 0.36504 0.37578 0.39493 0.40836 0.43031 0.44628 0.45429 0.46467 0.48375 0.49585 0.51284 0.53818 0.57788 0.61876 0.62598 0.68525 0.74753 0.78417 0.83248 0.84429 0.86819 0.90108 0.90888 0.92711 0.95809 0.98020 1.04225 1.05684 1.06506 1.07688 1.10861 1.11607 1.19385 1.26675 1.28285 1.31900 1.34789 1.37410 1.65826 22.32600 22.44900 22.51510 22.56670 22.60956 22.63467 22.69840 22.73809 41.54843 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 H H H H H H H H H H H H -0.238054 -0.448654 -0.140062 -0.665304 -0.226340 -0.149303 -0.305832 0.196350 -0.785540 0.215760 0.214372 0.219638 0.223267 0.226571 0.213679 0.238387 0.234430 0.251891 0.232913 0.258595 0.233236 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.238054 -0.018522 0.079575 -0.001787 0.012047 0.085127 -0.053941 0.196350 -0.060796 0.00000 -1.95039801e+00 8.67615064e-01 -2.15084271e-01 1.89835787e+02 -1.43158134e+01 8.08839678e+01 7.72462767e+00 -2.86347481e+00 5.52678627e+01 -7.3305 -3.9927 -0.0006 -0.0005 0.0005 10.0633 44.3534 70.3056 94.9693 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 44.3398 70.2578 94.9248 96.0637 107.1718 198.8046 225.2528 234.4147 263.9950 332.7803 406.6563 437.5399 534.2881 562.1078 566.7443 771.5375 812.0052 824.5794 891.7413 906.7068 947.6435 984.7000 1009.4550 1017.5822 1024.7010 1062.3438 1127.2233 1182.3797 1217.1881 1248.0042 1270.7801 1282.8639 1290.9809 1300.5319 1339.3465 1367.0944 1388.3326 1447.9316 1460.6821 1463.2238 1475.3625 1484.1565 1567.3854 1615.4619 1650.7657 2962.6780 2982.7613 2985.0704 3032.2332 3071.0809 3071.1339 3081.4835 3088.3854 3091.7367 3102.2149 3120.3623 3123.0110 3.2082 3.4733 2.1979 1.1726 2.6861 1.4673 2.5805 2.2241 2.2576 3.6882 2.8429 2.7738 3.0708 3.0694 3.0153 1.2508 3.3305 1.4966 1.8708 1.7204 1.1577 1.6598 1.1511 1.9687 1.7753 1.7430 2.0944 2.3285 1.4177 1.2229 2.1102 1.9016 1.3361 1.2852 1.5011 1.2587 1.1985 1.1023 1.0797 1.0501 1.0436 1.0603 6.6708 5.7435 5.7088 1.0632 1.0352 1.0371 1.0957 1.0973 1.0926 1.0991 1.1010 1.0912 1.0905 1.0925 1.0957 0.0037 0.0101 0.0117 0.0064 0.0182 0.0342 0.0771 0.0720 0.0927 0.2406 0.2770 0.3129 0.5165 0.5714 0.5706 0.4387 1.2938 0.5996 0.8765 0.8333 0.6125 0.9482 0.6911 1.2011 1.0983 1.1590 1.5679 1.9180 1.2375 1.1222 2.0078 1.8439 1.3120 1.2807 1.5866 1.3861 1.3611 1.3616 1.3573 1.3247 1.3384 1.3760 9.6556 8.8313 9.1657 5.4984 5.4262 5.4447 5.9355 6.0976 6.0717 6.1489 6.1872 6.1454 6.1835 6.2674 6.2961 1.5361 1.1494 2.0970 0.8198 1.6887 0.6667 0.4645 0.3819 0.0512 1.4126 1.4186 0.9662 11.9183 4.2855 6.8659 12.8180 3.8389 4.1963 0.1225 7.0963 0.9630 21.7036 95.8572 36.9478 0.8914 3.2030 13.8654 2.6425 8.0498 23.1004 183.2248 29.5006 5.1085 11.4593 14.7353 53.0618 7.1370 25.6887 12.0986 19.8737 11.7659 11.6278 172.2836 126.0595 97.8123 28.6928 45.6225 5.1604 6.4795 16.3085 3.8497 61.1630 41.9594 1.4784 33.7100 28.5099 6.6970 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 -0.01 0.20 -0.02 0.07 -0.05 -0.01 0.06 -0.10 0.13 -0.15 0.20 -0.02 0.05 -0.12 -0.01 0.03 -0.11 -0.03 0.02 -0.02 -0.02 -0.01 0.04 0.02 -0.02 -0.09 0.00 0.05 -0.25 -0.14 0.26 0.05 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