Gaussian 09 GINC-KIMIK2075 CBGUSER 000194024 EM64L-G09RevD.01 21-Oct-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 168.06059999999997 0 1 AuxInfo=1/0/N:9,10,7,11,8,12,3,1,4,2,5,6/CRV:4.3,6.3,9.1,12.1/rA:22OOOO1OO1CCCCC3C3HHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s3s8;s4s9;s5s6s11;s7;s8;s9;s9;s10;s10;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28460.inp" -scrdir="/scratch/" chk=000194024.chk nprocshared=4 mem=3GB #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 000194024 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 7 19 8 20 10 21 11 12 22 12 8 9 13 10 14 11 15 16 17 18 12 1.4191 1.0038 1.4296 0.9899 1.4353 0.983 1.2023 1.3655 0.9995 1.2013 1.5522 1.5413 1.1192 1.5417 1.1163 1.4938 1.1145 1.1194 1.1071 1.1041 1.5492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 7 8 10 12 1 1 1 8 8 9 2 2 2 7 7 10 7 7 7 11 11 15 3 3 3 8 8 17 4 4 9 5 5 6 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 19 20 21 22 8 9 13 9 13 13 7 10 14 10 14 14 11 15 16 15 16 16 8 17 18 17 18 18 9 12 12 6 11 11 110.9662 111.5368 110.4705 113.0657 109.2163 109.2577 102.967 114.2592 110.3944 110.1357 112.6809 103.0983 107.7466 113.6824 108.6335 110.7949 112.8738 110.899 107.8491 110.2203 110.1419 104.4977 109.7182 103.7122 110.8549 112.2806 111.1687 108.8775 126.9364 120.0936 112.959 122.4984 108.781 128.7034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 19 19 19 20 20 20 21 21 21 22 22 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 14 14 14 7 7 15 15 16 16 4 4 9 9 1 1 1 2 2 2 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 7 7 7 8 8 8 10 10 10 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 8 9 13 7 10 14 8 17 18 6 11 2 10 14 2 10 14 2 10 14 11 15 16 11 15 16 11 15 16 3 17 18 3 17 18 3 17 18 4 12 4 12 4 12 5 6 5 6 -54.3706 71.2681 -171.6905 33.0584 156.0284 -86.7661 -74.6911 165.1747 48.4733 -3.3098 178.0771 -179.5249 63.635 -60.2142 57.7787 -59.0615 177.0894 -66.9985 176.1613 52.3122 152.899 -82.8625 30.9959 -84.4271 39.8114 153.6699 40.4873 164.7258 -81.4157 179.6573 -65.5724 56.678 -58.0425 56.7279 178.9783 64.6257 179.396 -58.3536 6.5919 -174.6266 -118.018 60.7635 127.1943 -54.0242 -94.9201 86.5788 86.2056 -92.2955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3973 LenP2D= 13923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.42D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00108 0.00367 0.00427 0.00658 0.01021 0.01794 0.02146 0.02715 0.03434 0.03931 0.04572 0.04626 0.04791 0.04962 0.05392 0.05705 0.05780 0.06070 0.07628 0.08030 0.09741 0.11797 0.13474 0.14083 0.15116 0.16287 0.18016 0.18353 0.19142 0.20547 0.21263 0.22870 0.23993 0.25030 0.25085 0.25921 0.26303 0.27907 0.28628 0.31194 0.31648 0.31961 0.32262 0.32302 0.32965 0.33307 0.39415 0.40626 0.43500 0.45107 0.45527 0.47910 0.48159 0.49430 0.50674 0.55030 0.55910 0.87987 1.03819 RFO step: Lambda=-3.67089714D-08. 1 2 3 0.00160251 0.00000167 0.00000000 0.00000141 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.76584 1.90006 2.76249 1.88937 2.80917 1.86881 2.38106 2.64236 1.88256 2.34945 2.94694 2.94182 2.09258 2.91767 2.10353 2.85399 2.09793 2.08822 2.08190 2.08841 2.92894 1.88238 1.91943 1.91801 1.92122 1.93430 1.91048 1.83817 2.00727 1.88160 1.88340 1.97344 1.82448 1.92297 1.98592 1.85787 1.89895 1.99371 1.95125 1.88589 1.88668 1.90740 1.83171 1.94871 1.83489 1.94216 1.94305 1.90428 1.88946 2.16149 2.04639 2.07520 2.16178 1.93409 2.18720 -0.61382 1.61828 -2.64407 0.42377 2.59291 -1.65270 -1.41955 2.75447 0.71287 -0.00106 -3.12706 3.08611 1.00801 -1.08334 0.90781 -1.17028 3.02155 -1.19385 3.01125 0.91989 2.58933 -1.54438 0.46270 -1.50315 0.64632 2.65340 0.59751 2.74698 -1.52913 3.06459 -1.17373 0.91055 -1.05746 0.98741 3.07169 1.01049 3.05536 -1.14354 0.37115 -2.75430 -1.81289 1.34486 2.48592 -0.63952 3.07536 -0.05037 -0.08132 3.07614 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 -0.00004 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00005 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00004 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00005 0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00006 -0.00006 0.00000 -0.00005 -0.00011 -0.00004 -0.00006 0.00013 0.00004 -0.00005 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00016 0.00006 0.00001 0.00001 0.00002 0.00023 -0.00008 0.00006 -0.00005 0.00001 -0.00003 0.00002 0.00007 0.00004 -0.00003 -0.00008 0.00006 -0.00007 0.00008 0.00006 -0.00009 -0.00004 0.00010 -0.00006 0.00003 0.00007 0.00001 -0.00018 -0.00009 0.00007 0.00006 0.00009 -0.00009 -0.00002 0.00008 -0.00005 -0.00002 0.00002 0.00004 -0.00007 -0.00057 -0.00052 -0.00056 -0.00049 -0.00043 -0.00048 -0.00144 -0.00154 -0.00158 -0.00006 0.00013 0.00065 0.00065 0.00073 0.00061 0.00061 0.00069 0.00070 0.00070 0.00078 0.00033 0.00046 0.00023 0.00035 0.00047 0.00024 0.00028 0.00041 0.00018 0.00011 0.00020 0.00017 0.00017 0.00026 0.00023 0.00007 0.00016 0.00012 -0.00103 -0.00091 -0.00108 -0.00096 -0.00090 -0.00079 0.00267 0.00286 0.00256 0.00275 0.00006 0.00003 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00006 -0.00001 0.00002 -0.00003 -0.00014 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00006 -0.00001 0.00000 -0.00002 -0.00005 -0.00016 0.00008 -0.00004 -0.00006 -0.00006 -0.00001 0.00016 -0.00004 0.00000 0.00001 -0.00001 -0.00008 0.00008 -0.00004 0.00005 0.00011 0.00023 -0.00004 0.00005 -0.00023 -0.00016 -0.00005 0.00013 -0.00003 -0.00002 0.00000 -0.00004 0.00014 -0.00003 -0.00012 0.00004 -0.00001 -0.00003 -0.00021 -0.00010 -0.00013 0.00001 0.00011 0.00012 -0.00086 -0.00089 -0.00091 0.00000 -0.00001 0.00026 0.00021 0.00013 0.00027 0.00022 0.00014 0.00019 0.00014 0.00006 0.00045 0.00078 0.00070 0.00044 0.00077 0.00068 0.00049 0.00083 0.00074 0.00024 0.00036 0.00031 0.00030 0.00042 0.00036 0.00033 0.00045 0.00039 -0.00094 -0.00079 -0.00136 -0.00122 -0.00108 -0.00094 -0.00011 -0.00012 -0.00024 -0.00025 0.00001 -0.00003 0.00000 -0.00007 -0.00007 -0.00002 -0.00006 0.00007 0.00002 -0.00003 -0.00003 -0.00014 -0.00001 0.00001 -0.00002 -0.00018 0.00005 0.00007 0.00000 0.00002 0.00021 -0.00013 -0.00009 0.00002 -0.00003 -0.00009 -0.00004 0.00005 0.00021 -0.00007 -0.00007 0.00007 -0.00008 0.00000 0.00014 -0.00013 0.00001 0.00021 0.00018 -0.00001 0.00011 -0.00021 -0.00034 -0.00015 0.00020 0.00003 0.00007 -0.00009 -0.00006 0.00022 -0.00008 -0.00014 0.00007 0.00003 -0.00009 -0.00078 -0.00062 -0.00069 -0.00048 -0.00032 -0.00036 -0.00230 -0.00243 -0.00249 -0.00006 0.00012 0.00091 0.00086 0.00086 0.00088 0.00083 0.00083 0.00088 0.00084 0.00083 0.00078 0.00124 0.00092 0.00078 0.00124 0.00092 0.00078 0.00124 0.00092 0.00035 0.00056 0.00047 0.00047 0.00068 0.00059 0.00040 0.00060 0.00052 -0.00196 -0.00170 -0.00243 -0.00218 -0.00199 -0.00173 0.00256 0.00274 0.00232 0.00250 2.76585 1.90003 2.76249 1.88930 2.80910 1.86879 2.38101 2.64244 1.88258 2.34942 2.94691 2.94168 2.09257 2.91768 2.10352 2.85380 2.09798 2.08830 2.08190 2.08844 2.92915 1.88224 1.91933 1.91804 1.92119 1.93420 1.91044 1.83822 2.00748 1.88153 1.88333 1.97351 1.82439 1.92297 1.98607 1.85774 1.89896 1.99393 1.95143 1.88588 1.88680 1.90719 1.83137 1.94856 1.83510 1.94219 1.94312 1.90420 1.88940 2.16171 2.04631 2.07506 2.16185 1.93411 2.18711 -0.61460 1.61766 -2.64476 0.42329 2.59259 -1.65306 -1.42185 2.75204 0.71038 -0.00111 -3.12694 3.08701 1.00887 -1.08248 0.90869 -1.16945 3.02238 -1.19296 3.01208 0.92073 2.59012 -1.54314 0.46362 -1.50237 0.64756 2.65432 0.59829 2.74822 -1.52821 3.06494 -1.17317 0.91103 -1.05699 0.98809 3.07228 1.01089 3.05597 -1.14303 0.36919 -2.75600 -1.81532 1.34268 2.48393 -0.64125 3.07793 -0.04762 -0.07899 3.07864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000014 0.008449 0.001603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.951301e-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 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 7 19 8 20 10 21 11 12 22 12 8 9 13 10 14 11 15 16 17 18 12 1.4636 1.0055 1.4618 0.9998 1.4865 0.9889 1.26 1.3983 0.9962 1.2433 1.5595 1.5567 1.1073 1.544 1.1131 1.5103 1.1102 1.105 1.1017 1.1051 1.5499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 7 8 10 12 1 1 1 8 8 9 2 2 2 7 7 10 7 7 7 11 11 15 3 3 3 8 8 17 4 4 9 5 5 6 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 19 20 21 22 8 9 13 9 13 13 7 10 14 10 14 14 11 15 16 15 16 16 8 17 18 17 18 18 9 12 12 6 11 11 107.8523 109.975 109.8941 110.0776 110.827 109.4627 105.3193 115.0083 107.8076 107.9111 113.0696 104.5348 110.1781 113.7849 106.448 108.8021 114.2314 111.7986 108.0533 108.0989 109.2862 104.9492 111.6526 105.1317 111.2776 111.3287 109.1075 108.2582 123.8442 117.2494 118.9003 123.861 110.815 125.3173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 19 19 19 20 20 20 21 21 21 22 22 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 14 14 14 7 7 15 15 16 16 4 4 9 1 1 1 2 2 2 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 7 7 7 8 8 8 10 10 10 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 8 9 13 7 10 14 8 17 18 6 11 2 10 14 2 10 14 2 10 14 11 15 16 11 15 16 11 15 16 3 17 18 3 17 18 3 17 18 4 12 4 12 4 12 5 6 5 -35.1693 92.7204 -151.4943 24.2803 148.563 -94.6929 -81.334 157.8196 40.8444 -0.0606 -179.1675 176.8209 57.7549 -62.0706 52.0137 -67.0523 173.1221 -68.4023 172.5317 52.7061 148.3579 -88.4866 26.5107 -86.1244 37.0312 152.0284 34.2348 157.3903 -87.6124 175.5879 -67.2496 52.1707 -60.5879 56.5746 175.9949 57.8969 175.0594 -65.5203 21.2652 -157.8095 -103.8707 77.0546 142.4328 -36.6419 176.2054 -2.8857 -4.6591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:9,10,7,11,8,12,3,1,4,2,5,6/CRV:4.3,6.3,9.1,12.1/rA:22OOOO1OO1CCCCC3C3HHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s3s8;s4s9;s5s6s11;s7;s8;s9;s9;s10;s10;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.698381 0.000000 2.672423 3.612328 0.000000 4.181521 2.853748 5.412884 0.000000 5.200549 5.508743 6.699708 3.114582 0.000000 5.752516 4.907854 6.356968 3.205102 2.251771 0.000000 1.419142 2.482761 2.971947 2.855681 4.457605 4.760713 0.000000 2.423473 1.429556 2.435182 3.396023 5.577759 5.324743 1.552176 0.000000 2.415008 3.037619 3.611444 2.415608 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6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13226 0.85955 0.93731 0.90420 1.22752 1.12665 1.11615 0.42393 0.40013 0.31877 1.13226 0.85956 0.93799 0.90659 1.15896 1.12531 1.18440 0.35844 0.40199 0.38625 1.13226 0.85962 0.93847 0.89360 1.12396 1.16320 1.18298 0.33687 0.38199 0.44081 1.13246 0.85919 0.97645 0.85028 1.26978 1.03719 1.09662 0.41139 0.35090 0.17799 1.13232 0.85943 0.95300 0.86960 1.05305 1.19905 1.21203 0.26392 0.40677 0.45225 1.13249 0.85918 0.97941 0.83085 1.22751 1.10491 1.06970 0.40792 0.21910 0.33759 1.17442 0.81409 0.74166 0.56786 0.86159 0.82149 0.87396 0.05384 0.10924 0.10687 1.17444 0.81408 0.74700 0.55052 0.88661 0.81611 0.85094 0.07906 0.06565 0.11323 1.17422 0.81408 0.72731 0.66460 0.88133 0.92019 0.90434 0.11395 0.19806 0.17170 1.17441 0.81417 0.74919 0.60945 0.91245 0.82880 0.85130 0.23185 0.08910 0.12557 1.17458 0.81383 0.80015 0.33037 0.88499 0.71852 0.88170 0.07060 0.11919 0.01697 1.17458 0.81378 0.81257 0.25130 0.84549 0.83763 0.79045 0.13513 0.08477 0.17057 0.51158 0.23439 0.51442 0.26472 0.50087 0.23522 0.49387 0.20567 0.51574 0.25615 0.51453 0.24409 0.46383 0.17409 0.47451 0.15611 0.48651 0.15235 0.46577 0.14544 0.5952 -1.1382 -1.4470 1.9348 -51.9755 -84.6324 -72.7399 1.6253 5.8235 -1.8085 17.8070 -14.8498 -2.9573 1.6253 5.8235 -1.8085 -40.4274 -49.4235 -33.8375 -8.6440 -27.8548 -26.3303 -27.3375 -25.8984 -11.3110 -6.7667 -1461.8730 -606.0487 -437.9888 79.8045 59.2415 201.8711 -18.6811 -31.0787 -32.1618 -475.2710 -443.3003 -164.2166 -1.4562 -54.8258 34.1177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:9,10,7,11,8,12,3,1,4,2,5,6/CRV:4.3,6.3,9.1,12.1/rA:22OOOO1OO1CCCCC3C3HHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s3s8;s4s9;s5s6s11;s7;s8;s9;s9;s10;s10;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.793538 0.000000 2.726279 3.722691 0.000000 4.286903 2.787122 5.586508 0.000000 4.911706 5.371507 6.340924 3.573336 0.000000 6.060508 5.406525 7.584657 2.848053 2.331990 0.000000 1.463619 2.521008 3.068366 2.910206 4.285019 5.019608 0.000000 2.489400 1.461848 2.507469 3.383200 5.345035 5.871397 1.559454 0.000000 2.466573 3.041355 3.860598 2.447069 2.778796 3.800731 1.556744 2.628296 0.000000 3.018069 2.377756 1.486549 4.513678 5.754148 6.666742 2.599583 1.543965 3.240247 0.000000 3.759695 3.210943 5.184851 1.260005 2.428522 2.485160 2.575701 3.416561 1.510265 4.289355 0.000000 4.938937 4.668367 6.437645 2.403796 1.398278 1.243277 3.977864 4.918464 2.635476 5.617215 1.549929 0.000000 2.055427 2.825247 4.011701 2.647034 4.577160 4.897495 1.107344 2.171250 2.170248 3.523606 2.635059 4.027803 0.000000 2.716460 2.121010 2.735037 4.084131 6.294482 6.717544 2.157313 1.113141 3.540552 2.175030 4.281975 5.815370 2.405402 0.000000 2.987806 3.074172 3.558994 3.045637 2.920336 4.185225 2.222500 2.764355 1.110177 2.847990 2.134276 3.015809 3.084173 3.820621 0.000000 2.471944 4.113518 4.267908 3.248741 2.452330 3.953254 2.170436 3.502789 1.105040 3.987021 2.145798 2.746793 2.671765 4.297764 1.756854 0.000000 3.345771 2.697341 2.068471 4.385060 5.074936 6.158182 2.845974 2.198843 2.914299 1.101694 3.953020 5.084407 3.872290 3.102273 2.184851 3.625705 0.000000 4.039555 2.538705 2.150234 5.088134 6.637297 7.362850 3.538973 2.173074 4.197725 1.105142 5.056506 6.399455 4.331336 2.533145 3.750587 5.029812 1.788287 0.000000 1.005466 3.884816 1.822619 4.878508 5.366326 6.676849 2.013811 2.484260 2.906948 2.477474 4.325446 5.506606 2.848653 2.726787 3.070538 2.992520 2.840471 3.484896 0.000000 3.937223 0.999812 4.463620 1.897797 4.934706 4.650419 2.512618 2.033519 2.842046 3.211399 2.594070 4.037637 2.496952 2.630554 3.133547 3.900454 3.405189 3.517187 4.261536 0.000000 3.216198 4.079466 0.988933 6.173783 7.239284 8.364895 3.625150 2.871789 4.653680 2.046537 5.914656 7.250216 4.411085 2.717807 4.456257 5.088147 2.877876 2.328738 2.374567 4.868132 0.000000 5.857364 6.299512 7.288368 4.350143 0.996205 2.434920 5.273249 6.333829 3.774743 6.713373 3.306673 1.975854 5.518442 7.285865 3.867931 3.386497 5.985392 7.577391 6.312820 5.826862 8.201554 0.000000 1.6773959 0.4675893 0.4161554 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3963 LenP2D= 13796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.94D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -684.822811833277 -684.915844778959 -0.093032945682 -685.030232716934 -0.114387937975 -684.116367462234 0.913865254700 -685.025481915717 -0.909114453483 -685.129820384279 -0.104338468562 -685.132477868683 -0.002657484404 -685.132572899413 -0.000095030730 -685.132591893128 -0.000018993715 -685.132597443024 -0.000005549896 -685.132673107550 -0.000075664526 -685.132673184088 -0.000000076538 -685.132673223370 -0.000000039282 -685.132673275162 -0.000000051792 -685.132673288404 -0.000000013242 -685.132673288780 -0.000000000376 -685.132673288839 -0.000000000059 -685.132673288845 -0.000000000006 -685.132673289 18 6.828964525846e+02 -3.124904043081e+03 9.992532114285e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.34167507e-01 -4.47792144e-01 -5.69297188e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.010897831 -0.030345566 -0.019703394 -0.009813246 0.020879794 0.013596924 0.014421638 -0.015240821 -0.023338455 0.002499844 0.006785792 0.081921564 -0.016984181 -0.025311185 -0.001075069 -0.000050586 0.070998338 -0.021302658 -0.000233888 0.000855267 0.006361266 0.001745933 0.003237118 0.005056688 0.007800971 -0.004929449 -0.004724730 -0.006824345 0.004289555 0.003621112 -0.012405810 0.004037294 -0.080475095 0.008043682 -0.048900991 0.020089350 0.001566705 0.009977271 -0.003123915 0.000572180 -0.004851757 -0.007752070 -0.004001967 -0.000544290 0.002910849 -0.000106028 0.004293015 0.006259593 0.000655948 0.002060479 0.007319692 -0.002682925 0.002468910 0.003839978 -0.000649632 0.002464748 0.007223420 -0.002205173 -0.000765806 0.001320344 0.004217263 -0.002627948 0.000821376 0.003535784 0.001170232 0.001153227 0.081921564 0.020060899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -685.152235402960 -685.152256634942 -0.000021231981 -685.152256474810 0.000000160131 -685.152256799457 -0.000000324646 -685.152256868778 -0.000000069321 -685.152256896276 -0.000000027497 -685.152256896299 -0.000000000023 -685.152256896361 -0.000000000062 -685.152256896362 -0.000000000001 -685.152256896 9 6.821896946652e+02 -3.098009503257e+03 9.862690538264e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.845427 -18.811568 -18.803773 -18.797733 -18.758923 -18.753913 -10.069592 -10.039903 -9.969434 -9.966107 -9.965084 -9.930141 -1.052452 -1.004777 -0.972199 -0.962812 -0.932731 -0.922154 -0.738746 -0.696190 -0.660087 -0.608668 -0.558175 -0.533737 -0.498958 -0.480865 -0.462330 -0.455147 -0.441781 -0.439638 -0.421405 -0.407808 -0.402329 -0.384535 -0.375316 -0.360725 -0.350198 -0.344076 -0.329156 -0.309393 -0.304475 -0.284780 -0.273423 -0.254064 -0.238839 -0.224231 -0.221837 -0.149644 -0.030629 -0.002183 0.010253 0.048681 0.077590 0.084976 0.099594 0.109110 0.119890 0.130022 0.136542 0.143753 0.152182 0.159116 0.164352 0.183558 0.186885 0.198820 0.219341 0.224415 0.249208 0.251952 0.272037 0.282880 0.318112 0.322540 0.334978 0.344259 0.359353 0.367843 0.389451 0.390796 0.396377 0.417499 0.447271 0.450406 0.460109 0.490054 0.502280 0.525806 0.577895 0.585128 0.607742 0.631209 0.645334 0.672421 0.684542 0.717724 0.722819 0.747402 0.761818 0.790189 0.800675 0.817197 0.832508 0.842684 0.853772 0.892171 0.919782 0.929369 0.947296 0.963923 0.977503 1.003537 1.021366 1.046592 1.063606 1.088778 1.103923 1.127784 1.223095 1.255692 1.313305 1.357398 1.534090 1.584497 1.623985 1.663440 1.694562 1.759377 22.294853 22.437991 22.492615 22.551097 22.604759 22.637081 41.414880 41.438340 41.475562 41.496792 41.525997 41.545466 29.116081 29.116649 29.116763 29.119240 29.118109 29.117913 15.956497 15.956345 15.960047 15.959797 15.958804 15.954154 2.512068 2.663023 2.874013 2.485979 2.515714 2.580690 1.672228 1.779789 1.731842 1.670536 1.818235 1.826644 1.442487 1.417702 1.467069 1.566146 2.241816 1.820475 1.879608 1.624736 1.667395 1.590886 2.325325 1.826841 1.571487 1.575531 1.956744 2.404849 2.156560 2.267009 2.507245 2.320846 2.330381 2.274876 2.277675 2.204409 2.350940 1.729998 1.629495 1.771940 1.133218 2.131928 1.859175 2.386651 1.453611 1.791350 1.912346 1.710492 1.895500 1.590187 1.775771 1.626077 1.800779 1.703087 2.102186 2.150487 1.588119 1.336861 1.362691 1.855450 1.772046 1.550745 1.984103 1.888300 1.858945 2.179445 1.969305 2.248197 1.741771 3.047254 2.025073 2.654657 2.120099 2.163230 2.280253 1.902418 2.750012 2.317496 2.471296 2.651331 2.465469 2.482379 2.557653 2.584548 2.602110 2.506029 2.675886 2.965910 2.590313 3.118252 2.766412 2.805016 2.841628 2.905935 2.985020 2.914473 2.570958 2.752026 2.906332 2.927424 3.088654 2.773381 2.760150 2.876742 2.648231 2.788679 2.841246 2.946194 2.961004 2.991040 4.835721 4.941765 4.872301 5.154019 5.002834 4.977626 57.418644 57.416515 57.385937 57.400785 57.382561 57.380775 105.854396 105.851772 105.845902 105.842774 105.847090 105.845766 6.821896946652D+02 PT2871.700S 2017-10-21T16:36:08.000+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 22 O O O O O O C C C C C C H H H H H H H H H H -0.446477 -0.451755 -0.453744 -0.162265 -0.401414 -0.168641 -0.125013 -0.097636 -0.569791 -0.386289 0.189114 0.083749 0.254037 0.220860 0.263910 0.300465 0.228114 0.241383 0.362081 0.369379 0.361141 0.388793 0.00000 -18.75391 -10.06959 -10.03990 -9.96943 -9.96611 -9.96508 -9.93014 -1.05245 -1.00478 -0.97220 -0.96281 -0.93273 -0.92215 -0.73875 -0.69619 -0.66009 -0.60867 -0.55817 -0.53374 -0.49896 -0.48087 -0.46233 -0.45515 -0.44178 -0.43964 -0.42140 -0.40781 -0.40233 -0.38454 -0.37532 -0.36072 -0.35020 -0.34408 -0.32916 -0.30939 -0.30448 -0.28478 -0.27342 -0.25406 -0.23884 -0.22423 -0.22184 -0.14964 -0.03063 -0.00218 0.01025 0.04868 0.07759 0.08498 0.09959 0.10911 0.11989 0.13002 0.13654 0.14375 0.15218 0.15912 0.16435 0.18356 0.18689 0.19882 0.21934 0.22442 0.24921 0.25195 0.27204 0.28288 0.31811 0.32254 0.33498 0.34426 0.35935 0.36784 0.38945 0.39080 0.39638 0.41750 0.44727 0.45041 0.46011 0.49005 0.50228 0.52581 0.57790 0.58513 0.60774 0.63121 0.64533 0.67242 0.68454 0.71772 0.72282 0.74740 0.76182 0.79019 0.80067 0.81720 0.83251 0.84268 0.85377 0.89217 0.91978 0.92937 0.94730 0.96392 0.97750 1.00354 1.02137 1.04659 1.06361 1.08878 1.10392 1.12778 1.22310 1.25569 1.31330 1.35740 1.53409 1.58450 1.62398 1.66344 1.69456 1.75938 22.29485 22.43799 22.49261 22.55110 22.60476 22.63708 41.41488 41.43834 41.47556 41.49679 41.52600 41.54547 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84543 -18.81157 -18.80377 -18.79773 -18.75892 -18.75391 -10.06959 -10.03990 -9.96943 -9.96611 -9.96508 -9.93014 -1.05245 -1.00478 -0.97220 -0.96281 -0.93273 -0.92215 -0.73875 -0.69619 -0.66009 -0.60867 -0.55817 -0.53374 -0.49896 -0.48087 -0.46233 -0.45515 -0.44178 -0.43964 -0.42140 -0.40781 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13233 0.85947 0.94238 0.91839 1.16937 1.09059 1.18191 0.37328 0.39829 0.38949 1.13231 0.85951 0.94043 0.91743 1.13063 1.08217 1.23451 0.34139 0.38954 0.43996 1.13233 0.85956 0.94177 0.90975 1.10133 1.13427 1.20585 0.33184 0.38480 0.46729 1.13256 0.85912 0.97854 0.87712 1.30618 0.99828 1.05576 0.43275 0.33907 0.21568 1.13237 0.85937 0.95557 0.88503 1.14337 1.24610 1.05415 0.35878 0.49551 0.27650 1.13259 0.85907 0.98517 0.85296 1.13079 0.99991 1.22809 0.27124 0.33074 0.38559 1.17446 0.81407 0.73930 0.58545 0.86524 0.78903 0.88336 0.04860 0.08750 0.13101 1.17446 0.81412 0.74401 0.55718 0.88649 0.78725 0.86836 0.07633 0.07452 0.11918 1.17423 0.81411 0.72710 0.65635 0.87768 0.91736 0.90485 0.10385 0.20949 0.13968 1.17445 0.81417 0.74765 0.61990 0.90195 0.78811 0.88365 0.21728 0.08754 0.14171 1.17470 0.81385 0.80093 0.37772 0.89269 0.70356 0.83939 0.05840 0.12924 0.03749 1.17467 0.81389 0.81161 0.26133 0.90182 0.74279 0.78675 0.13502 0.15702 0.09242 0.51665 0.24088 0.51557 0.26628 0.50054 0.23827 0.49828 0.19942 0.51638 0.25161 0.51252 0.24281 0.46213 0.17583 0.46506 0.16142 0.48388 0.15250 0.46882 0.13471 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O C C C C C C H H H H H H H H H H -0.455507 -0.467888 -0.468790 -0.195053 -0.406749 -0.176145 -0.118026 -0.101882 -0.524691 -0.376409 0.172019 0.122683 0.242476 0.218151 0.261195 0.302296 0.232008 0.244674 0.362037 0.373515 0.363616 0.396471 0.00000 5.18271314e-01 -1.75997114e-01 -1.08837146e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3173 -0.4473 -2.7664 3.0965 -57.8695 -80.3832 -74.2656 1.5719 11.8314 -7.9448 12.9700 -9.5437 -3.4262 1.5719 11.8314 -7.9448 34.6108 -31.4887 -51.2626 -16.3520 -42.8248 -50.4992 -29.5491 -20.7880 -25.8449 5.0206 -1911.3485 -510.6281 -467.2378 158.8865 192.0383 179.2801 -84.7154 34.3807 -94.7683 -476.8839 -468.4131 -158.5630 -80.8669 -11.5349 45.9325 0 -685.1522569 6.441E-9 2.198E-5 9.6428477,-7.0955324,-2.5473153,1.1686335,8.7963453,-5.9067957 C01 [X(C6H10O6)] 0.5182713 -0.1759971 -1.0883715 @ 0.000003935 -0.000012829 0.000011891 0.000014364 0.000014035 0.000004716 -0.000026531 0.000010340 0.000022511 -0.000020506 -0.000018486 -0.000007581 0.000014972 -0.000002738 0.000049786 -0.000005467 0.000000962 0.000029188 -0.000004089 0.000006869 -0.000002220 -0.000004593 -0.000024487 -0.000004553 -0.000024080 -0.000018398 0.000061848 0.000001232 0.000010380 -0.000027306 0.000077312 0.000015958 0.000009564 -0.000027878 -0.000051580 -0.000078097 -0.000001367 0.000008674 -0.000002657 -0.000003230 0.000009044 -0.000001464 -0.000009036 0.000008398 -0.000018726 -0.000010187 -0.000003751 -0.000011186 0.000006778 0.000014325 -0.000002604 0.000002593 0.000010863 0.000001690 -0.000001474 0.000011324 -0.000010548 0.000006888 -0.000006306 -0.000013964 0.000017184 0.000029420 -0.000003545 -0.000006819 -0.000012019 -0.000006743 168.06059999999997 AuxInfo=1/0/N:9,10,7,11,8,12,3,1,4,2,5,6/CRV:4.3,6.3,9.1,12.1/rA:22OOOO1OO1CCCCC3C3HHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s3s8;s4s9;s5s6s11;s7;s8;s9;s9;s10;s10;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000194024 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H10O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.06059999999997 0 1 AuxInfo=1/0/N:9,10,7,11,8,12,3,1,4,2,5,6/CRV:4.3,6.3,9.1,12.1/rA:22OOOO1OO1CCCCC3C3HHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s3s8;s4s9;s5s6s11;s7;s8;s9;s9;s10;s10;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29677.inp" -scrdir="/scratch/" chk=000194024-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 000194024 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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| 0.000377 0.000080 0.133010 0.036792 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.693661e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 744.3985367089 140 328 140 47 47 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:9,10,7,11,8,12,3,1,4,2,5,6/CRV:4.3,6.3,9.1,12.1/rA:22OOOO1OO1CCCCC3C3HHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s3s8;s4s9;s5s6s11;s7;s8;s9;s9;s10;s10;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.793538 0.000000 2.726278 3.722691 0.000000 4.286902 2.787122 5.586508 0.000000 4.911706 5.371507 6.340924 3.573335 0.000000 6.060508 5.406525 7.584657 2.848053 2.331990 0.000000 1.463619 2.521008 3.068366 2.910206 4.285019 5.019608 0.000000 2.489399 1.461848 2.507469 3.383201 5.345035 5.871397 1.559454 0.000000 2.466572 3.041355 3.860597 2.447069 2.778797 3.800732 1.556743 2.628296 0.000000 3.018068 2.377755 1.486549 4.513678 5.754148 6.666742 2.599583 1.543965 3.240247 0.000000 3.759695 3.210943 5.184851 1.260004 2.428521 2.485160 2.575701 3.416562 1.510265 4.289355 0.000000 4.938937 4.668367 6.437645 2.403796 1.398278 1.243277 3.977864 4.918464 2.635477 5.617215 1.549929 0.000000 2.055427 2.825248 4.011701 2.647033 4.577160 4.897495 1.107344 2.171250 2.170247 3.523606 2.635059 4.027803 0.000000 2.716459 2.121010 2.735037 4.084131 6.294482 6.717544 2.157314 1.113141 3.540552 2.175030 4.281976 5.815370 2.405401 0.000000 2.987806 3.074172 3.558994 3.045636 2.920336 4.185224 2.222500 2.764355 1.110178 2.847990 2.134275 3.015809 3.084173 3.820621 0.000000 2.471944 4.113517 4.267908 3.248741 2.452330 3.953255 2.170435 3.502788 1.105040 3.987021 2.145798 2.746794 2.671765 4.297764 1.756854 0.000000 3.345770 2.697341 2.068472 4.385060 5.074936 6.158182 2.845974 2.198843 2.914299 1.101694 3.953020 5.084407 3.872290 3.102273 2.184851 3.625704 0.000000 4.039554 2.538705 2.150233 5.088134 6.637297 7.362849 3.538973 2.173074 4.197725 1.105142 5.056507 6.399456 4.331335 2.533145 3.750587 5.029812 1.788288 0.000000 1.005466 3.884816 1.822619 4.878508 5.366326 6.676850 2.013810 2.484260 2.906947 2.477475 4.325446 5.506607 2.848653 2.726787 3.070539 2.992520 2.840472 3.484897 0.000000 3.937223 0.999812 4.463619 1.897798 4.934706 4.650418 2.512618 2.033520 2.842046 3.211399 2.594071 4.037637 2.496952 2.630555 3.133547 3.900454 3.405189 3.517187 4.261536 0.000000 3.216197 4.079465 0.988932 6.173783 7.239283 8.364894 3.625150 2.871789 4.653679 2.046537 5.914656 7.250216 4.411085 2.717807 4.456256 5.088146 2.877876 2.328738 2.374567 4.868131 0.000000 5.857365 6.299512 7.288368 4.350144 0.996206 2.434921 5.273248 6.333830 3.774744 6.713373 3.306674 1.975855 5.518442 7.285865 3.867931 3.386498 5.985392 7.577392 6.312821 5.826862 8.201554 0.000000 C6H10O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:9,10,7,11,8,12,3,1,4,2,5,6/CRV:4.3,6.3,9.1,12.1/rA:22OOOO1OO1CCCCC3C3HHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s3s8;s4s9;s5s6s11;s7;s8;s9;s9;s10;s10;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.6773962 0.4675893 0.4161554 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= 4278 NPrTT= 22018 LenC2= 3963 LenP2D= 13796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.94D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -684.841238042157 -684.891797008725 -0.050558966568 -684.987570505916 -0.095773497191 -682.736844978182 2.250725527733 -684.920675373105 -2.183830394922 -683.509700838639 1.410974534465 -685.096616523587 -1.586915684948 -685.103356965688 -0.006740442100 -685.138834162898 -0.035477197210 -685.151245994929 -0.012411832031 -685.151907902674 -0.000661907745 -685.151930287948 -0.000022385274 -685.151932361096 -0.000002073148 -685.152226073510 -0.000293712414 -685.152226083161 -0.000000009651 -685.152226248017 -0.000000164856 -685.152226304114 -0.000000056097 -685.152226349672 -0.000000045558 -685.152226350309 -0.000000000637 -685.152226350385 -0.000000000076 -685.152226350369 0.000000000016 -685.152226350386 -0.000000000017 -685.152226350 22 6.821898012578e+02 -3.098009631170e+03 9.862690668534e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121525. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.33D-15 1.45D-09 XBig12= 1.65D+02 7.93D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.33D-15 1.45D-09 XBig12= 5.84D+01 2.63D+00. 66 vectors produced by pass 2 Test12= 6.33D-15 1.45D-09 XBig12= 2.03D-01 7.51D-02. 66 vectors produced by pass 3 Test12= 6.33D-15 1.45D-09 XBig12= 1.78D-04 1.35D-03. 47 vectors produced by pass 4 Test12= 6.33D-15 1.45D-09 XBig12= 2.15D-08 1.49D-05. 5 vectors produced by pass 5 Test12= 6.33D-15 1.45D-09 XBig12= 1.40D-12 1.33D-07. 1 vectors produced by pass 6 Test12= 6.33D-15 1.45D-09 XBig12= 2.99D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 6.47D-15 Solved reduced A of dimension 317 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.088 -4.300 84.518 3.162 3.181 62.249 169.795 -28.155 177.199 4.390 12.376 103.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT690S 2017-10-21T16:39:05.000+02:00 -18.84542 -18.81157 -18.80377 -18.79774 -18.75893 -18.75392 -10.06959 -10.03990 -9.96943 -9.96610 -9.96507 -9.93014 -1.05245 -1.00478 -0.97220 -0.96281 -0.93273 -0.92216 -0.73874 -0.69619 -0.66009 -0.60867 -0.55817 -0.53374 -0.49895 -0.48086 -0.46233 -0.45515 -0.44178 -0.43964 -0.42140 -0.40781 -0.40233 -0.38453 -0.37531 -0.36073 -0.35020 -0.34408 -0.32916 -0.30939 -0.30448 -0.28478 -0.27342 -0.25407 -0.23884 -0.22424 -0.22184 -0.14965 -0.03063 -0.00218 0.01026 0.04867 0.07758 0.08497 0.09960 0.10911 0.11989 0.13002 0.13653 0.14375 0.15218 0.15911 0.16435 0.18355 0.18689 0.19882 0.21933 0.22442 0.24921 0.25193 0.27203 0.28289 0.31810 0.32254 0.33499 0.34427 0.35935 0.36785 0.38946 0.39078 0.39636 0.41750 0.44726 0.45040 0.46009 0.49003 0.50228 0.52582 0.57789 0.58513 0.60774 0.63121 0.64532 0.67242 0.68454 0.71774 0.72282 0.74740 0.76181 0.79019 0.80068 0.81719 0.83251 0.84268 0.85378 0.89217 0.91977 0.92937 0.94729 0.96392 0.97751 1.00354 1.02135 1.04660 1.06360 1.08878 1.10392 1.12779 1.22309 1.25568 1.31330 1.35742 1.53411 1.58450 1.62398 1.66344 1.69456 1.75937 22.29485 22.43800 22.49262 22.55110 22.60477 22.63709 41.41488 41.43834 41.47556 41.49679 41.52599 41.54546 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O C C C C C C H H H H H H H H H H -0.455484 -0.467819 -0.468815 -0.195031 -0.406741 -0.176156 -0.118078 -0.102056 -0.524553 -0.376177 0.171903 0.122707 0.242544 0.218112 0.261166 0.302267 0.231956 0.244641 0.362013 0.373522 0.363613 0.396466 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O O C C C C C C -0.093472 -0.094298 -0.105202 -0.195031 -0.010276 -0.176156 0.124466 0.116057 0.038880 0.100420 0.171903 0.122707 0.00000 5.55579507e-01 -9.12380245e-01 -5.85598708e-01 1.13088033e+02 -4.29972617e+00 8.45181297e+01 3.16213430e+00 3.18139354e+00 6.22488422e+01 -15.3815 -3.8970 0.0003 0.0007 0.0009 10.5224 15.1852 29.1970 47.2794 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5449 28.4475 47.2370 100.5499 140.8883 170.6857 203.0632 237.2277 266.7060 294.2766 321.3346 327.6069 361.4205 393.7234 408.8693 475.4258 511.5026 546.8071 564.4513 614.3234 634.6087 682.8694 699.2321 772.3284 822.8422 912.7661 940.6940 955.8335 1000.9121 1016.5528 1031.6218 1040.3055 1081.1372 1111.6469 1144.6800 1170.7982 1260.3593 1273.4994 1281.6441 1294.1734 1312.7214 1318.6034 1345.9239 1357.3581 1407.9252 1417.7503 1441.1075 1469.1625 1606.5355 1657.3635 2939.5276 2983.7616 3009.6418 3024.5908 3057.7002 3100.7364 3290.4389 3386.1028 3507.0376 3591.0357 10.6856 5.3320 7.4927 3.8971 5.9064 4.8835 3.8652 6.9277 2.1061 1.3935 3.6349 6.3212 3.2979 6.1471 5.3487 4.9285 4.8231 2.0901 1.2375 2.2103 2.1470 2.7074 1.1445 4.1302 4.1113 2.6527 3.1837 2.5881 5.1308 3.4389 3.4129 2.1757 2.6259 1.5415 1.8141 1.3242 1.2594 1.1613 1.4174 1.4106 1.5026 1.2733 1.2614 1.3595 1.1119 1.5063 1.1730 1.0849 9.2110 10.5075 1.0840 1.0675 1.0843 1.0617 1.0908 1.1054 1.0677 1.0679 1.0644 1.0665 0.0013 0.0025 0.0099 0.0232 0.0691 0.0838 0.0939 0.2297 0.0883 0.0711 0.2211 0.3997 0.2538 0.5614 0.5268 0.6563 0.7435 0.3682 0.2323 0.4915 0.5095 0.7438 0.3297 1.4515 1.6401 1.3021 1.6599 1.3931 3.0285 2.0938 2.1400 1.3873 1.8084 1.1224 1.4005 1.0695 1.1787 1.1096 1.3718 1.3920 1.5256 1.3044 1.3463 1.4757 1.2986 1.7838 1.4353 1.3797 14.0068 17.0053 5.5189 5.5996 5.7865 5.7223 6.0090 6.2619 6.8111 7.2141 7.7130 8.1032 1.3240 1.5856 5.7291 20.1849 1.9217 9.3228 3.0581 25.1404 77.1569 87.3163 32.6142 17.4334 3.0018 27.6347 9.4411 27.5707 16.5112 6.4001 173.7694 89.0806 94.7848 69.0819 106.7201 2.4378 11.4051 49.7212 31.3350 13.3292 132.0252 10.9067 220.6575 29.3670 19.2204 21.2308 9.4716 14.0249 55.7590 6.1822 13.5725 2.4035 82.8742 18.2868 3.2403 53.2438 53.9898 7.8048 92.5569 17.3760 103.9110 155.8770 71.5118 7.9084 34.8203 23.9582 6.5740 30.6694 295.4146 192.0584 34.5953 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