Gaussian 09 GINC-KIMIK2029 CBGUSER 000104038 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.10539999999997 0 1 AuxInfo=1/0/N:9,6,8,7,3,4,5,2,1/E:(6,7)/CRV:6.1,7.1/rA:19SOOO1O1CCCCHHHHHHHHHH/rB:;s1;s1;s1;;s1s6;s2s6;s2;s6;s6;s7;s7;s8;s8;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27446.inp" -scrdir="/scratch/" chk=000104038.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104038 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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 1 1 1 1 2 2 3 6 6 6 6 7 7 8 8 9 9 9 3 4 5 7 8 9 16 7 8 10 11 12 13 14 15 17 18 19 1.6312 1.4518 1.4518 1.7646 1.4209 1.4213 0.986 1.5186 1.5211 1.0974 1.0972 1.0945 1.095 1.0963 1.0964 1.0933 1.0943 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 8 1 7 7 7 8 8 10 1 1 1 6 6 12 2 2 2 6 6 14 2 2 2 17 17 18 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 5 7 5 7 7 9 16 8 10 11 10 11 11 6 12 13 12 13 13 6 14 15 14 15 15 17 18 19 18 19 19 108.7388 108.7097 97.4909 121.4883 108.9415 108.8077 111.5588 115.4949 111.6443 110.4389 110.5638 109.3778 109.2936 105.3216 111.3787 107.6184 107.438 111.2033 110.1474 108.9287 108.8529 109.457 109.5701 110.1087 110.0311 108.8084 108.3457 110.5169 110.5216 108.6086 108.605 110.1789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 7 3 3 3 4 4 4 5 5 5 9 9 9 8 8 8 8 8 8 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 16 16 16 6 12 13 6 12 13 6 12 13 6 14 15 17 18 19 1 12 13 1 12 13 1 12 13 2 14 15 2 14 15 2 14 15 41.3426 175.5473 -71.6323 172.8101 -65.0601 52.1017 59.9989 -177.8714 -60.7096 -74.4489 47.6809 164.8427 179.1854 -60.4219 58.8191 179.85 60.9651 -61.2669 179.18 59.1462 -61.7147 57.2535 -62.7803 176.3588 -58.9135 -178.9473 60.1918 179.3641 59.3742 -60.5545 -58.0999 -178.0898 61.9815 56.7283 -63.2616 176.8097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 114 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 19 19 19 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= 15096 LenC2= 2844 LenP2D= 9681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.07D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00227 0.00490 0.00518 0.01410 0.01415 0.03890 0.04192 0.04466 0.04946 0.05567 0.05924 0.06809 0.08062 0.08197 0.08757 0.10146 0.10611 0.11227 0.11885 0.11992 0.13500 0.13874 0.15703 0.16000 0.16059 0.16535 0.19577 0.21753 0.22011 0.22570 0.23703 0.24941 0.26953 0.30597 0.31391 0.33554 0.33983 0.34091 0.34174 0.34222 0.34317 0.34328 0.34468 0.34740 0.42192 0.42323 0.50083 0.56219 0.67621 0.94163 RFO step: Lambda=-1.26626689D-06. 1 2 3 0.00202782 0.00000361 0.00000000 0.00000472 0.00000369 0.00000369 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.52385 3.05705 3.05555 3.63881 2.76107 2.76478 1.88930 2.88775 2.90914 2.08801 2.08819 2.08171 2.08161 2.10595 2.10610 2.08030 2.09936 2.09933 1.90898 1.92115 1.61722 2.08622 1.93842 1.93460 1.96197 1.88580 1.92642 1.93088 1.93555 1.89442 1.89354 1.88173 1.91246 1.79298 1.78810 1.99778 2.00645 1.94079 1.85040 1.92847 1.92896 1.93591 1.93419 1.88644 1.85153 1.94649 1.94629 1.90927 1.90909 1.90034 -1.08696 1.23818 -3.06679 -2.98524 -0.85473 1.16005 1.34404 -2.80863 -0.79386 -1.01886 1.11166 3.12643 3.13899 -1.04530 1.04190 3.14087 1.06346 -1.06523 3.11873 1.11587 -1.16250 1.02167 -0.98119 3.02362 -1.06546 -3.06832 0.93650 3.14077 1.04672 -1.04873 -1.02357 -3.11762 1.07011 1.01672 -1.07733 3.11041 0.00047 0.00008 -0.00019 -0.00026 0.00001 0.00004 -0.00002 -0.00008 -0.00003 -0.00006 -0.00006 -0.00005 -0.00004 -0.00008 -0.00008 -0.00005 -0.00007 -0.00007 0.00022 -0.00009 -0.00021 0.00000 0.00016 -0.00012 -0.00009 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00011 -0.00013 0.00004 0.00005 -0.00008 0.00001 0.00008 -0.00004 -0.00004 -0.00002 -0.00001 0.00003 0.00002 -0.00005 -0.00005 0.00002 0.00002 0.00004 0.00000 0.00011 -0.00013 0.00007 0.00011 0.00009 -0.00010 -0.00007 -0.00009 -0.00014 -0.00010 -0.00012 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00004 -0.00004 0.00002 0.00004 -0.00004 0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00147 -0.00069 -0.00013 0.00087 0.00009 -0.00011 -0.00019 0.00087 0.00022 0.00023 0.00025 0.00009 0.00013 0.00048 0.00040 0.00031 0.00037 0.00037 -0.00227 0.00175 0.00167 -0.00055 -0.00135 0.00129 0.00100 0.00035 0.00027 -0.00038 0.00061 0.00001 -0.00043 -0.00010 -0.00048 0.00155 -0.00075 -0.00068 0.00065 -0.00020 -0.00025 0.00057 0.00019 0.00032 -0.00009 -0.00071 0.00013 0.00023 0.00036 -0.00008 -0.00010 -0.00053 0.00679 0.00561 0.00804 0.01512 0.01496 0.01503 0.01715 0.01699 0.01706 0.01799 0.01783 0.01789 0.00003 0.00058 0.00019 0.00022 0.00011 0.00037 -0.00084 -0.00204 -0.00172 -0.00078 -0.00199 -0.00166 -0.00080 -0.00200 -0.00168 -0.00084 -0.00156 -0.00082 -0.00113 -0.00185 -0.00111 -0.00148 -0.00220 -0.00146 -0.00036 0.00027 -0.00026 -0.00006 -0.00019 -0.00010 0.00016 -0.00044 -0.00008 -0.00006 -0.00012 0.00010 0.00001 -0.00011 -0.00002 -0.00018 -0.00003 -0.00003 -0.00012 0.00022 -0.00041 -0.00001 0.00042 -0.00019 -0.00048 -0.00043 -0.00041 0.00016 -0.00063 0.00001 0.00044 0.00046 0.00010 -0.00031 -0.00014 0.00022 0.00000 0.00006 -0.00019 -0.00022 0.00019 -0.00016 0.00029 0.00009 -0.00048 0.00024 0.00007 0.00007 0.00009 0.00001 -0.00241 -0.00235 -0.00268 -0.01469 -0.01456 -0.01466 -0.01447 -0.01434 -0.01443 -0.01467 -0.01454 -0.01463 -0.00066 -0.00109 -0.00099 -0.00046 -0.00037 -0.00061 0.00119 0.00139 0.00108 0.00134 0.00153 0.00122 0.00106 0.00126 0.00095 -0.00034 0.00013 -0.00007 -0.00039 0.00008 -0.00012 0.00041 0.00088 0.00068 -0.00182 -0.00042 -0.00039 0.00081 -0.00010 -0.00021 -0.00003 0.00044 0.00014 0.00016 0.00013 0.00019 0.00014 0.00037 0.00039 0.00013 0.00033 0.00034 -0.00239 0.00195 0.00125 -0.00056 -0.00092 0.00109 0.00052 -0.00008 -0.00014 -0.00022 -0.00003 0.00003 0.00002 0.00036 -0.00039 0.00123 -0.00089 -0.00046 0.00064 -0.00014 -0.00045 0.00036 0.00038 0.00016 0.00020 -0.00062 -0.00035 0.00047 0.00043 -0.00001 -0.00002 -0.00052 0.00438 0.00325 0.00537 0.00043 0.00040 0.00037 0.00269 0.00266 0.00262 0.00333 0.00329 0.00326 -0.00063 -0.00051 -0.00081 -0.00024 -0.00027 -0.00024 0.00035 -0.00066 -0.00064 0.00056 -0.00046 -0.00044 0.00027 -0.00074 -0.00073 -0.00118 -0.00143 -0.00089 -0.00153 -0.00177 -0.00123 -0.00107 -0.00132 -0.00078 3.52203 3.05663 3.05516 3.63962 2.76097 2.76457 1.88927 2.88819 2.90928 2.08817 2.08832 2.08190 2.08175 2.10633 2.10648 2.08043 2.09969 2.09967 1.90659 1.92310 1.61847 2.08566 1.93750 1.93569 1.96249 1.88573 1.92628 1.93066 1.93552 1.89445 1.89355 1.88209 1.91207 1.79422 1.78721 1.99732 2.00709 1.94066 1.84995 1.92883 1.92934 1.93607 1.93438 1.88582 1.85118 1.94695 1.94671 1.90926 1.90907 1.89982 -1.08257 1.24143 -3.06143 -2.98481 -0.85433 1.16041 1.34672 -2.80598 -0.79124 -1.01553 1.11495 3.12970 3.13835 -1.04581 1.04109 3.14063 1.06320 -1.06547 3.11908 1.11521 -1.16314 1.02222 -0.98165 3.02319 -1.06519 -3.06906 0.93577 3.13959 1.04529 -1.04962 -1.02510 -3.11939 1.06888 1.01565 -1.07865 3.10963 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000471 0.000091 0.007651 0.002027 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.454905e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 3 6 6 6 6 7 7 8 8 9 9 9 3 4 5 7 8 9 16 7 8 10 11 12 13 14 15 17 18 19 1.8647 1.6177 1.6169 1.9256 1.4611 1.4631 0.9998 1.5281 1.5395 1.1049 1.105 1.1016 1.1015 1.1144 1.1145 1.1008 1.1109 1.1109 -DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 3 3 3 4 4 5 8 1 7 7 7 8 8 10 1 1 1 6 6 12 2 2 2 6 6 14 2 2 2 17 17 18 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 5 7 5 7 7 9 16 8 10 11 10 11 11 6 12 13 12 13 13 6 14 15 14 15 15 17 18 19 18 19 19 109.3765 110.0737 92.6601 119.5316 111.0634 110.8444 112.4128 108.0485 110.3755 110.6313 110.8987 108.5421 108.4916 107.815 109.5756 102.7305 102.4507 114.4644 114.9608 111.1991 106.0199 110.4934 110.5211 110.9197 110.8206 108.0849 106.0848 111.5255 111.514 109.3931 109.3829 108.8815 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 5 7 3 3 3 4 4 4 5 5 5 9 9 9 8 8 8 8 8 8 10 10 10 11 11 11 7 7 7 10 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 16 16 16 6 12 13 6 12 13 6 12 13 6 14 15 17 18 19 1 12 13 1 12 13 1 12 13 2 14 15 2 14 15 2 14 -62.278 70.9427 -175.7144 -171.0417 -48.9722 66.4658 77.0077 -160.9228 -45.4848 -58.3761 63.6934 179.1314 179.8507 -59.8912 59.6962 179.9587 60.932 -61.0333 178.69 63.9346 -66.6062 58.5371 -56.2182 173.2409 -61.0464 -175.8018 53.6574 179.9527 59.9724 -60.0881 -58.6462 -178.6265 61.313 58.2539 -61.7264 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.10539999999997 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0.00070 -0.00014 0.00875 0.00265 0.00001 -0.00005 0.00004 -0.00054 -0.00003 -0.00077 0.00000 0.00432 -0.00005 0.00016 0.00007 0.00008 0.00001 -0.00034 0.00037 0.00023 -0.00216 0.00197 0.00356 -0.00385 0.01443 0.01924 0.01285 -0.01399 0.02089 -0.05807 0.02734 0.05345 -0.04948 0.01670 -0.10506 -0.00141 -0.03739 -0.04751 -0.01065 -0.00712 0.03616 0.06513 -0.09013 -0.00157 0.18549 -0.01425 -0.06254 0.00639 -0.23966 -0.39770 0.03044 0.01949 -0.86804 -0.03365 0.33350 0.52723 0.98046 0.11598 1.69088 0.32543 0.24661 0.53235 0.17293 0.46449 0.10346 0.00210 -0.12370 0.02661 -0.12504 -0.29658 -0.10948 -0.13293 -0.19793 -0.18623 0.19517 -0.35711 0.00672 -0.04624 -0.21168 0.00464 -0.19668 -0.24102 -0.33878 -0.12867 0.27289 0.36164 -0.07331 0.23466 -0.11724 0.72987 -0.82999 -1.03598 0.20105 -0.12062 0.51404 -0.80198 1.10513 0.15920 -0.73157 -1.23742 1.03480 -0.40187 -0.34492 -0.15676 0.05617 -0.02038 -0.08595 -0.07830 0.22390 0.00141 -0.01168 -0.00846 -0.01498 -0.01926 -0.17549 0.08004 -0.01967 0.00241 -0.00345 0.00482 0.03566 -0.00283 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74093 1.22755 0.97472 1.00713 1.17339 0.33406 1.79958 1.79814 1.80111 0.20841 0.20853 0.20678 0.74784 0.72492 0.76811 0.44363 0.38768 0.20136 1.13229 0.85947 0.94079 0.89098 0.95145 1.13162 1.36695 0.12281 0.37346 0.47395 1.13231 0.85945 0.93687 0.94551 1.24130 1.11399 1.11920 0.50096 0.38270 0.36146 1.13256 0.85903 0.95979 1.01623 1.22619 1.13746 1.03849 0.47471 0.37775 0.33365 1.13260 0.85897 0.96515 1.01942 1.22482 1.19407 0.97275 0.46388 0.41648 0.28119 1.17419 0.81422 0.72279 0.61521 0.84089 0.89457 0.96625 0.03026 0.11583 0.19339 1.17414 0.81409 0.72494 0.72286 0.84997 0.91472 0.97464 0.07065 0.14458 0.27015 1.17435 0.81419 0.74659 0.58601 0.80834 0.84209 0.96583 0.01198 0.10371 0.19652 1.17429 0.81431 0.75058 0.64579 0.77290 0.92805 0.96541 0.08690 0.19071 0.18220 0.51070 0.23254 0.51019 0.22996 0.50513 0.21027 0.50923 0.24201 0.52200 0.29408 0.52166 0.28905 0.47028 0.13435 0.51688 0.24152 0.51968 0.27844 0.51954 0.27681 3.9688 5.0778 1.9631 6.7372 -64.7775 -63.4160 -65.0240 -2.3453 -6.6029 4.1108 -0.3717 0.9898 -0.6182 -2.3453 -6.6029 4.1108 97.9815 -0.6270 3.7791 9.2169 21.4519 19.1586 16.3401 10.7398 2.8000 -11.5522 -2201.5988 -234.5877 -205.4351 -12.1889 -56.9578 -24.3831 8.3862 -10.7274 3.0979 -448.1112 -438.8387 -66.6611 31.9743 -11.2236 -27.4381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.10539999999997 AuxInfo=1/0/N:9,6,8,7,3,4,5,2,1/E:(6,7)/CRV:6.1,7.1/rA:19SOOO1O1CCCCHHHHHHHHHH/rB:;s1;s1;s1;;s1s6;s2s6;s2;s6;s6;s7;s7;s8;s8;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.220715 0.000000 1.864740 6.483600 0.000000 1.617722 5.751536 2.845341 0.000000 1.616926 5.501111 2.856830 2.794653 0.000000 2.831045 2.397122 4.148794 3.533974 3.339552 0.000000 1.925576 3.764585 2.741969 2.926425 2.921997 1.528130 0.000000 4.236693 1.461098 5.241568 4.929060 4.768550 1.539450 2.518575 0.000000 6.565483 1.463059 7.667681 7.112712 6.885178 3.740777 4.942997 2.430111 0.000000 2.994910 2.607928 4.427802 3.902201 2.921387 1.104927 2.178513 2.161620 3.985770 0.000000 3.022559 2.603894 4.558711 3.192622 3.654379 1.105020 2.181964 2.161030 3.984126 1.785785 0.000000 2.419963 4.174495 2.661031 3.749757 3.086524 2.223275 1.101592 2.858043 5.208802 2.560444 3.129382 0.000000 2.415750 4.195281 2.843841 2.948089 3.766929 2.229184 1.101538 2.886378 5.238744 3.129367 2.557270 1.817823 0.000000 4.580628 2.125291 5.401281 5.055958 5.419739 2.199314 2.782316 1.114423 2.703004 3.098329 2.526375 3.222167 2.704128 0.000000 4.563172 2.125696 5.293102 5.536412 4.949888 2.198111 2.781769 1.114498 2.701926 2.522914 3.097067 2.670537 3.258679 1.804205 0.000000 2.373188 7.358348 0.999774 3.038680 3.117260 4.984022 3.657209 6.170448 8.590317 5.182344 5.291583 3.625646 3.746025 6.344574 6.255470 0.000000 7.275961 2.060307 8.524260 7.737242 7.465204 4.457088 5.797550 3.347693 1.100846 4.550582 4.547174 6.122121 6.147091 3.686097 3.685937 9.411935 0.000000 6.865019 2.137158 7.857492 7.271841 7.415989 4.116354 5.154958 2.725821 1.110932 4.612108 4.247651 5.489225 5.216877 2.522578 3.100520 8.796599 1.805047 0.000000 6.852356 2.137008 7.783141 7.613044 7.077719 4.114924 5.154509 2.726434 1.110920 4.244910 4.609318 5.184441 5.525537 3.103734 2.522058 8.731950 1.804923 1.807509 0.000000 3.2161913 0.4702656 0.4620164 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 15096 LenC2= 2812 LenP2D= 9408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.72D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -855.997946815725 -856.003642204987 -0.005695389262 -856.364886469254 -0.361244264267 -856.423624411241 -0.058737941987 -856.481541975959 -0.057917564718 -856.485512606062 -0.003970630103 -856.486625781705 -0.001113175643 -856.486777936284 -0.000152154580 -856.486784356348 -0.000006420064 -856.486850492080 -0.000066135731 -856.486850339243 0.000000152837 -856.486850644113 -0.000000304870 -856.486850638713 0.000000005399 -856.486850666863 -0.000000028150 -856.486850667684 -0.000000000821 -856.486850667710 -0.000000000026 -856.486850667715 -0.000000000005 -856.486850667709 0.000000000006 -856.486850668 18 8.551908493248e+02 -3.211808378571e+03 9.045596562448e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25671670. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56144991e+00 1.99777198e+00 7.72329568e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.055558739 0.068712362 0.003947932 -0.005310416 -0.028373828 -0.000037214 -0.061183074 0.072169980 0.002346053 -0.012615576 -0.106429113 0.139668995 -0.032809784 -0.056430707 -0.151877566 0.002630273 -0.010442477 -0.000321420 0.049471001 0.023631380 0.001318697 -0.012125124 0.002577343 -0.000621230 0.013292829 -0.001329570 -0.000079991 0.001015009 -0.001554933 -0.006509161 0.000492333 -0.001918328 0.005978115 -0.003111018 0.003101066 -0.004311082 -0.000910758 0.003772539 0.004981344 -0.000577697 0.009988025 0.009188035 -0.000435014 0.009849390 -0.008744643 -0.003798731 0.000100975 0.005122324 0.002410573 -0.004958598 0.000009991 0.004085131 0.008812777 0.007646751 0.003921303 0.008721717 -0.007705930 0.151877566 0.037530838 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -856.568278005961 -856.568646146364 -0.000368140403 -856.568611205359 0.000034941005 -856.568650094583 -0.000038889224 -856.568650115529 -0.000000020947 -856.568650886906 -0.000000771377 -856.568629910631 0.000020976276 -856.568629966524 -0.000000055893 -856.568629864448 0.000000102076 -856.568629975385 -0.000000110937 -856.568629979637 -0.000000004253 -856.568629979921 -0.000000000283 -856.568629980157 -0.000000000236 -856.568629980160 -0.000000000003 -856.568629980161 -0.000000000002 -856.568629980 15 8.534700181356e+02 -3.141074287991e+03 8.709000422542e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25668168. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 -88.319651 -18.809109 -18.789217 -18.788669 -18.777184 -9.976501 -9.968018 -9.947440 -9.931549 -7.910500 -5.930132 -5.929518 -5.927202 -1.006095 -0.947034 -0.925001 -0.903132 -0.767915 -0.693303 -0.633501 -0.588372 -0.561171 -0.487579 -0.471286 -0.463648 -0.442364 -0.431329 -0.412284 -0.407426 -0.378291 -0.376150 -0.370631 -0.345426 -0.329082 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19 S O O O O C C C C H H H H H H H H H H 1.246112 -0.243782 -0.593752 -0.555855 -0.529325 -0.367591 -0.660737 -0.249612 -0.511151 0.256763 0.259849 0.284599 0.248759 0.183925 0.189293 0.395371 0.241598 0.201883 0.203652 0.00000 -9.97650 -9.96802 -9.94744 -9.93155 -7.91050 -5.93013 -5.92952 -5.92720 -1.00610 -0.94703 -0.92500 -0.90313 -0.76791 -0.69330 -0.63350 -0.58837 -0.56117 -0.48758 -0.47129 -0.46365 -0.44236 -0.43133 -0.41228 -0.40743 -0.37829 -0.37615 -0.37063 -0.34543 -0.32908 -0.29141 -0.28198 -0.27965 -0.26374 -0.26185 -0.25061 -0.21921 -0.12725 -0.07113 -0.01994 0.01256 0.03369 0.04437 0.06990 0.08444 0.10331 0.11349 0.12423 0.13943 0.15303 0.16269 0.16701 0.17854 0.20729 0.21402 0.22707 0.23017 0.25546 0.26535 0.30276 0.30602 0.32473 0.33014 0.37658 0.39403 0.39798 0.43541 0.46603 0.48039 0.54260 0.58014 0.59449 0.60272 0.62591 0.69620 0.72774 0.73731 0.75359 0.76999 0.79799 0.81770 0.83253 0.83903 0.85738 0.90279 0.93512 0.95800 0.97261 0.98675 1.01544 1.05003 1.06388 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74110 1.22729 0.97830 1.00517 1.17364 0.52499 1.79798 1.79508 1.79629 0.21005 0.20971 0.20784 0.69929 0.66822 0.70449 0.54372 0.42550 0.24808 1.13241 0.85937 0.94722 0.90898 0.94048 1.10768 1.35813 0.15561 0.37813 0.47805 1.13263 0.85924 0.96180 0.95935 1.00810 1.00279 1.33360 0.30065 0.43456 0.58293 1.13289 0.85886 0.98377 1.01645 1.20036 1.13384 0.91844 0.49891 0.43567 0.33289 1.13290 0.85886 0.98398 1.01763 1.20653 1.12980 0.91581 0.50151 0.43429 0.33041 1.17424 0.81424 0.72458 0.62533 0.83019 0.88974 0.96296 0.02839 0.11207 0.18361 1.17441 0.81406 0.73228 0.76811 0.75881 0.88074 0.98076 0.07494 0.13361 0.26417 1.17444 0.81421 0.74431 0.61269 0.79435 0.82863 0.95280 0.02286 0.09961 0.20522 1.17437 0.81435 0.74864 0.66208 0.73819 0.93665 0.95429 0.07833 0.19987 0.19139 0.50581 0.23735 0.50697 0.24221 0.50325 0.20949 0.50372 0.21004 0.51350 0.29432 0.51335 0.29485 0.47368 0.14421 0.51313 0.24620 0.51223 0.28349 0.51222 0.28327 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O C C C C H H H H H H H H H H 1.043258 -0.266051 -0.575641 -0.512077 -0.511706 -0.345347 -0.581875 -0.249109 -0.498158 0.256842 0.250822 0.287260 0.286238 0.192180 0.191798 0.382105 0.240673 0.204277 0.204510 0.00000 1.27116268e+00 1.57458379e+00 9.26308526e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2310 4.0022 0.2354 5.1490 -51.7403 -67.1507 -68.3591 -1.0280 0.4468 0.3608 10.6764 -4.7340 -5.9424 -1.0280 0.4468 0.3608 33.9236 -11.3145 -18.7161 20.5208 27.4684 -6.2604 26.7595 5.7656 -6.3317 -1.9615 -1955.8439 -289.4020 -241.5895 -72.2945 42.2773 6.8552 -5.0211 70.8966 1.6695 -498.4206 -504.7349 -86.1727 5.7130 20.7528 -11.4514 0 -856.56863 3.066E-9 1.237E-4 7.9376293,-3.5195893,-4.4180399,-0.7642834,0.3322123,0.2682466 C01 [X(C4H10O4S1)] 1.2711627 1.5745838 0.0926309 @ 0.000361871 -0.000400405 0.000172478 -0.000018184 -0.000010843 -0.000003758 -0.000188575 0.000444338 -0.000155030 0.000022592 -0.000180177 -0.000001078 0.000014712 0.000247183 0.000080691 0.000004321 0.000019531 0.000077526 -0.000194176 -0.000154006 -0.000111613 -0.000055999 0.000120753 0.000014889 0.000158666 0.000071622 0.000001274 0.000010120 0.000029371 0.000052585 -0.000014876 0.000048899 -0.000031185 -0.000071211 -0.000082475 -0.000003020 0.000060093 0.000058372 -0.000073187 0.000008462 -0.000076327 -0.000050617 0.000007151 -0.000078192 0.000037337 0.000018786 0.000004006 -0.000018017 -0.000028522 0.000038493 0.000011620 -0.000050363 -0.000043167 -0.000044889 -0.000044869 -0.000056976 0.000043995 144.10539999999997 AuxInfo=1/0/N:9,6,8,7,3,4,5,2,1/E:(6,7)/CRV:6.1,7.1/rA:19SOOO1O1CCCCHHHHHHHHHH/rB:;s1;s1;s1;;s1s6;s2s6;s2;s6;s6;s7;s7;s8;s8;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000104038 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C4H10O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.10539999999997 0 1 AuxInfo=1/0/N:9,6,8,7,3,4,5,2,1/E:(6,7)/CRV:6.1,7.1/rA:19SOOO1O1CCCCHHHHHHHHHH/rB:;s1;s1;s1;;s1s6;s2s6;s2;s6;s6;s7;s7;s8;s8;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28215.inp" -scrdir="/scratch/" chk=000104038-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 000104038 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000416 0.000120 0.112466 0.037978 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.166253e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 560.1356195718 118 268 118 41 41 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.10539999999997 AuxInfo=1/0/N:9,6,8,7,3,4,5,2,1/E:(6,7)/CRV:6.1,7.1/rA:19SOOO1O1CCCCHHHHHHHHHH/rB:;s1;s1;s1;;s1s6;s2s6;s2;s6;s6;s7;s7;s8;s8;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.220715 0.000000 1.864740 6.483600 0.000000 1.617722 5.751535 2.845340 0.000000 1.616926 5.501111 2.856830 2.794653 0.000000 2.831045 2.397122 4.148794 3.533973 3.339552 0.000000 1.925576 3.764585 2.741968 2.926424 2.921997 1.528130 0.000000 4.236693 1.461097 5.241567 4.929059 4.768550 1.539451 2.518575 0.000000 6.565483 1.463059 7.667680 7.112711 6.885178 3.740778 4.942997 2.430111 0.000000 2.994910 2.607928 4.427802 3.902201 2.921388 1.104928 2.178513 2.161620 3.985770 0.000000 3.022559 2.603894 4.558710 3.192621 3.654379 1.105020 2.181964 2.161030 3.984126 1.785786 0.000000 2.419963 4.174495 2.661030 3.749756 3.086523 2.223275 1.101592 2.858043 5.208803 2.560444 3.129382 0.000000 2.415750 4.195281 2.843840 2.948088 3.766929 2.229185 1.101539 2.886378 5.238744 3.129368 2.557271 1.817823 0.000000 4.580628 2.125291 5.401280 5.055957 5.419739 2.199315 2.782316 1.114423 2.703004 3.098330 2.526375 3.222167 2.704128 0.000000 4.563172 2.125697 5.293102 5.536412 4.949888 2.198112 2.781769 1.114498 2.701926 2.522914 3.097068 2.670538 3.258679 1.804205 0.000000 2.373188 7.358347 0.999774 3.038680 3.117260 4.984022 3.657209 6.170448 8.590317 5.182344 5.291583 3.625646 3.746025 6.344574 6.255470 0.000000 7.275961 2.060307 8.524259 7.737241 7.465204 4.457088 5.797549 3.347692 1.100845 4.550582 4.547174 6.122121 6.147091 3.686097 3.685937 9.411935 0.000000 6.865019 2.137158 7.857491 7.271841 7.415989 4.116355 5.154958 2.725821 1.110931 4.612108 4.247652 5.489225 5.216877 2.522578 3.100520 8.796599 1.805047 0.000000 6.852356 2.137008 7.783141 7.613044 7.077719 4.114925 5.154510 2.726435 1.110921 4.244911 4.609319 5.184442 5.525538 3.103735 2.522058 8.731951 1.804923 1.807509 0.000000 C4H10O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.10539999999997 AuxInfo=1/0/N:9,6,8,7,3,4,5,2,1/E:(6,7)/CRV:6.1,7.1/rA:19SOOO1O1CCCCHHHHHHHHHH/rB:;s1;s1;s1;;s1s6;s2s6;s2;s6;s6;s7;s7;s8;s8;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 3.2161918 0.4702656 0.4620164 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= 15096 LenC2= 2812 LenP2D= 9408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.72D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -856.035013289515 -856.197610983702 -0.162597694187 -855.902807471426 0.294803512276 -855.864881626058 0.037925845369 -856.553332933992 -0.688451307934 -856.511544808410 0.041788125582 -856.551422124160 -0.039877315749 -856.562412998037 -0.010990873877 -856.568512398540 -0.006099400503 -856.568538750654 -0.000026352114 -856.568541662668 -0.000002912014 -856.568659393234 -0.000117730566 -856.568656996391 0.000002396843 -856.568659577906 -0.000002581516 -856.568659583606 -0.000000005700 -856.568659610019 -0.000000026413 -856.568659629983 -0.000000019964 -856.568659630348 -0.000000000365 -856.568659630354 -0.000000000006 -856.568659630350 0.000000000004 -856.568659630 20 8.534699333840e+02 -3.141074221726e+03 8.709000091402e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25668364. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25657451. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.26D-15 1.67D-09 XBig12= 1.75D+02 6.40D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.26D-15 1.67D-09 XBig12= 2.10D+02 3.12D+00. 57 vectors produced by pass 2 Test12= 5.26D-15 1.67D-09 XBig12= 9.72D-01 2.39D-01. 57 vectors produced by pass 3 Test12= 5.26D-15 1.67D-09 XBig12= 4.15D-04 3.13D-03. 33 vectors produced by pass 4 Test12= 5.26D-15 1.67D-09 XBig12= 3.30D-08 2.14D-05. 5 vectors produced by pass 5 Test12= 5.26D-15 1.67D-09 XBig12= 2.42D-12 1.99D-07. 2 vectors produced by pass 6 Test12= 5.26D-15 1.67D-09 XBig12= 3.01D-16 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 268 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.125 -1.232 74.500 -0.581 -0.022 72.147 149.532 -6.622 174.725 -5.340 1.276 187.285 (Enter /mnt/data/applications/G09/g09/l716.exe) PT401.400S 2017-07-29T02:21:08.000+02:00 -88.31966 -18.80911 -18.78922 -18.78867 -18.77717 -9.97651 -9.96802 -9.94744 -9.93155 -7.91050 -5.93014 -5.92952 -5.92721 -1.00610 -0.94703 -0.92500 -0.90313 -0.76792 -0.69330 -0.63350 -0.58837 -0.56117 -0.48758 -0.47129 -0.46365 -0.44236 -0.43133 -0.41228 -0.40743 -0.37829 -0.37615 -0.37063 -0.34543 -0.32908 -0.29141 -0.28198 -0.27965 -0.26374 -0.26185 -0.25061 -0.21920 -0.12725 -0.07113 -0.01994 0.01256 0.03369 0.04437 0.06990 0.08444 0.10331 0.11350 0.12423 0.13943 0.15303 0.16270 0.16701 0.17854 0.20728 0.21401 0.22707 0.23019 0.25546 0.26535 0.30276 0.30605 0.32474 0.33015 0.37663 0.39401 0.39798 0.43540 0.46603 0.48037 0.54256 0.58014 0.59448 0.60271 0.62591 0.69621 0.72773 0.73730 0.75358 0.77000 0.79798 0.81768 0.83253 0.83903 0.85738 0.90278 0.93511 0.95799 0.97261 0.98676 1.01544 1.05003 1.06388 1.10459 1.11591 1.15797 1.19510 1.26520 1.34442 1.36528 1.57211 1.69738 5.03995 5.04509 5.05506 7.21558 22.45314 22.50655 22.54990 22.61585 41.35295 41.39201 41.43253 41.50808 191.43111 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O C C C C H H H H H H H H H H 1.043134 -0.266080 -0.575609 -0.512048 -0.511682 -0.345552 -0.581768 -0.248969 -0.498162 0.256878 0.250861 0.287255 0.286232 0.192161 0.191790 0.382102 0.240666 0.204274 0.204515 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O O O O C C C C 1.043134 -0.266080 -0.193507 -0.512048 -0.511682 0.162187 -0.008281 0.134982 0.151294 0.00000 1.25606260e+00 1.58916240e+00 2.70836538e-02 1.08124938e+02 -1.23169293e+00 7.45003054e+01 -5.81125847e-01 -2.17610326e-02 7.21471046e+01 -0.0006 0.0015 0.0022 2.3362 3.3838 11.2733 20.9919 46.8690 76.6695 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 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 20.9058 46.7941 76.6521 84.0500 112.6245 170.7652 177.2669 199.4917 224.4925 238.5427 301.1030 311.9424 333.8410 390.5230 451.6144 557.3691 602.8191 782.3714 845.2592 856.2539 889.1969 952.9827 1025.7091 1053.3731 1067.6724 1077.3068 1078.7783 1114.1593 1157.3354 1162.5746 1250.1901 1253.5830 1284.9685 1329.2371 1385.3433 1418.6885 1439.8114 1460.1229 1467.5618 1481.7088 1493.3977 2907.3694 2930.3831 2954.1323 3004.6683 3020.0691 3055.3160 3085.5518 3110.2120 3145.5073 3502.7400 4.2511 2.3501 4.7936 2.6308 2.2529 4.5894 1.8078 6.3642 1.1970 1.9587 4.8179 6.2561 5.0847 7.1297 3.7881 12.2951 5.7751 1.1094 10.9486 1.2983 5.6616 4.2132 1.7415 2.3355 2.5519 1.5219 5.6186 1.2394 1.4538 1.2487 1.2218 1.2401 1.0866 1.3178 1.3192 1.1113 1.1544 1.0510 1.0592 1.0770 1.0831 1.0531 1.0350 1.1067 1.1030 1.0593 1.0560 1.1050 1.0974 1.1104 1.0665 0.0011 0.0030 0.0166 0.0110 0.0168 0.0789 0.0335 0.1492 0.0355 0.0657 0.2574 0.3587 0.3339 0.6406 0.4552 2.2504 1.2365 0.4001 4.6088 0.5608 2.6375 2.2544 1.0795 1.5268 1.7139 1.0406 3.8525 0.9065 1.1473 0.9944 1.1251 1.1482 1.0571 1.3718 1.4917 1.3178 1.4100 1.3202 1.3441 1.3931 1.4233 5.2448 5.2367 5.6905 5.8672 5.6926 5.8078 6.1986 6.2543 6.4728 7.7094 2.5423 3.5432 0.4320 0.1666 2.5316 7.1243 36.8424 8.1555 6.6126 42.3999 62.2933 21.5900 3.7250 52.0272 16.5408 130.4695 8.2703 3.5961 55.0150 4.5077 13.8602 84.8698 44.0827 30.5049 15.2855 17.5043 120.5150 0.9689 1.8856 8.7265 6.6081 0.6693 1.0290 13.8624 36.0364 5.6885 1.1300 13.5442 12.3071 4.9622 8.1575 52.3319 95.8165 63.6486 69.6529 4.2036 5.0410 8.3229 25.3321 1.1507 49.9738 16 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.03 0.00 -0.01 0.15 -0.04 0.00 0.17 0.23 -0.05 0.00 -0.19 0.05 -0.05 0.00 0.00 -0.03 0.00 0.01 -0.24 0.00 0.00 -0.10 0.00 -0.01 0.13 0.03 -0.15 0.07 -0.04 0.15 0.08 -0.01 -0.16 -0.37 0.01 0.20 -0.35 -0.05 0.18 -0.21 0.05 -0.16 -0.23 -0.04 -0.02 0.20 0.00 -0.02 0.33 -0.05 0.16 0.04 0.05 -0.17 0.02 0.00 0.00 0.01 0.00 0.01 -0.16 -0.01 -0.01 -0.01 0.05 0.05 0.05 -0.04 -0.05 0.05 0.00 0.01 -0.17 0.00 0.01 -0.06 0.00 0.00 0.04 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