Gaussian 09 GINC-KIMIK2075 CBGUSER 000138463 EM64L-G09RevD.01 12-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 172.16009999999994 0 1 AuxInfo=1/0/N:7,12,10,11,8,9,6,5,4,2,3,1/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:22SO1O1C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s1;s4s5;s1;s4;s4;s8;s9;s10s11;s5;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17250.inp" -scrdir="/scratch/" chk=000138463.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138463 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 R22 1 1 1 1 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 2 3 5 7 6 8 9 6 13 14 15 16 17 10 18 11 19 12 20 12 21 22 1.453 1.453 1.7216 1.7759 1.4546 1.3949 1.3948 1.3495 1.0835 1.0885 1.0922 1.0917 1.0919 1.3949 1.0874 1.3949 1.087 1.3949 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 5 6 6 8 1 1 6 4 4 5 1 1 1 15 15 16 4 4 10 4 4 11 8 8 12 9 9 12 10 10 11 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 5 7 5 7 7 8 9 9 6 13 13 5 14 14 15 16 17 16 17 17 10 18 18 11 19 19 12 20 20 12 21 21 11 22 22 120.3139 109.1931 107.064 109.197 107.0521 102.5262 119.9977 120.0044 119.9979 117.7612 119.3011 122.9341 125.4074 115.2059 119.3727 108.0655 109.1167 109.1106 109.8056 109.8039 110.8836 120.0041 120.9896 119.0063 120.0056 121.9427 118.0449 119.9969 120.0135 119.9896 119.9936 120.0347 119.9713 120.0018 119.9952 120.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 2 2 2 3 3 3 5 5 5 8 8 9 9 6 6 9 9 6 6 8 8 1 1 13 13 4 4 18 18 4 4 19 19 8 8 20 20 9 9 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 13 6 13 6 13 15 16 17 15 16 17 15 16 17 5 14 5 14 10 18 10 18 11 19 11 19 4 14 4 14 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 22 -66.7014 112.6294 66.7006 -113.9686 179.9937 -0.6755 65.157 -175.4855 -54.1951 -65.1143 54.2432 175.5336 -179.9786 -60.621 60.6694 -148.9151 29.7122 31.0587 -150.314 179.9786 0.0736 0.0047 -179.9003 -179.9688 0.9963 0.0051 -179.0299 179.5769 1.0021 0.2723 -178.3025 -0.0096 -179.992 179.8973 -0.0851 -0.0099 -179.7783 179.0622 -0.7062 0.0047 179.9602 179.9871 -0.0574 0.0051 -179.9504 179.7735 -0.182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 132 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= 4656 NPrTT= 23286 LenC2= 4247 LenP2D= 14321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.01D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00307 0.00392 0.00610 0.01921 0.02070 0.02143 0.02154 0.02154 0.02156 0.02157 0.02168 0.02181 0.02297 0.02511 0.03120 0.06375 0.06707 0.08324 0.09164 0.12309 0.13028 0.14833 0.15310 0.15952 0.16001 0.16007 0.16020 0.16039 0.16119 0.16543 0.18109 0.19101 0.21928 0.22016 0.22812 0.23586 0.24225 0.25194 0.27504 0.30828 0.34598 0.34635 0.34727 0.35051 0.35152 0.35266 0.35273 0.35298 0.35464 0.36276 0.40392 0.42073 0.42348 0.45980 0.46456 0.47172 0.48640 0.49952 0.58301 0.94377 RFO step: Lambda=-1.12778783D-06. 1 2 3 0.00223161 0.00000290 0.00000000 0.00000223 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 3.10285 3.09500 3.55892 3.61772 2.78273 2.68960 2.69160 2.55984 2.06511 2.08512 2.07689 2.07626 2.07530 2.66547 2.07229 2.66066 2.07059 2.67140 2.06955 2.67784 2.07003 2.07002 2.13318 1.87147 1.86364 1.87620 1.86513 1.83350 2.06352 2.14723 2.07243 2.04625 1.95779 2.27459 2.21953 2.03904 2.02452 1.82777 1.87092 1.86781 1.95420 1.95882 1.97369 2.10769 2.08138 2.09411 2.10207 2.09578 2.08532 2.09376 2.09296 2.09646 2.09962 2.09219 2.09137 2.09081 2.09708 2.09530 0.05088 -2.99891 2.37367 -0.67612 -1.92746 1.30594 1.17689 -3.02776 -0.90549 -1.13262 0.94592 3.06818 -3.12245 -1.04391 1.07836 -3.12359 0.03403 0.01985 -3.10572 3.14068 -0.00462 -0.00267 3.13521 -3.14064 0.00738 0.00281 -3.13236 -3.07907 0.04661 -0.04907 3.07662 0.00047 3.13962 -3.13739 0.00176 -0.00075 -3.13903 3.13446 -0.00383 0.00164 3.14028 -3.13751 0.00114 -0.00150 -3.14015 3.13679 -0.00186 -0.00048 -0.00041 0.00018 0.00021 0.00001 0.00004 0.00011 0.00009 0.00002 0.00004 0.00002 0.00003 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00005 0.00002 0.00002 -0.00004 -0.00004 0.00005 0.00009 0.00000 -0.00007 -0.00004 0.00008 -0.00004 -0.00006 0.00004 0.00002 0.00003 0.00007 -0.00010 -0.00002 0.00001 -0.00003 0.00001 0.00003 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00002 0.00004 0.00005 0.00004 -0.00003 -0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00108 -0.00099 0.00048 0.00112 0.00033 -0.00012 0.00023 -0.00021 0.00001 0.00010 0.00017 0.00018 0.00008 0.00014 0.00010 0.00012 0.00012 0.00011 0.00007 0.00009 0.00009 0.00009 0.00016 -0.00059 0.00010 0.00054 0.00022 -0.00055 0.00023 -0.00029 0.00005 -0.00038 0.00044 -0.00013 -0.00105 0.00145 -0.00041 0.00005 -0.00004 -0.00024 0.00015 0.00022 -0.00015 -0.00001 -0.00013 0.00013 -0.00007 -0.00017 0.00024 0.00003 0.00001 -0.00004 0.00002 -0.00010 0.00007 -0.00004 -0.00005 0.00009 -0.00227 -0.00153 -0.00210 -0.00136 -0.00187 -0.00113 0.00246 0.00263 0.00230 0.00204 0.00221 0.00188 0.00158 0.00176 0.00142 -0.00163 -0.00168 -0.00127 -0.00132 0.00053 0.00037 0.00018 0.00003 -0.00023 -0.00102 0.00013 -0.00066 0.00069 0.00075 -0.00018 -0.00012 -0.00025 -0.00005 -0.00010 0.00011 -0.00038 -0.00032 0.00040 0.00047 0.00001 -0.00006 -0.00019 -0.00026 0.00031 0.00038 0.00024 0.00031 -0.00045 -0.00043 0.00063 0.00063 -0.00031 0.00013 0.00007 0.00036 0.00005 0.00009 -0.00006 -0.00002 0.00000 -0.00002 -0.00002 -0.00014 -0.00005 -0.00007 0.00000 0.00006 0.00000 -0.00002 -0.00046 -0.00013 0.00004 0.00055 0.00002 0.00004 -0.00023 0.00035 -0.00012 -0.00012 -0.00004 0.00021 0.00056 -0.00020 -0.00034 -0.00016 0.00011 -0.00034 0.00005 0.00026 0.00004 0.00012 -0.00015 0.00003 -0.00001 0.00002 -0.00002 -0.00007 0.00000 0.00007 0.00010 -0.00006 -0.00003 -0.00002 0.00004 -0.00003 0.00152 0.00102 0.00123 0.00074 0.00151 0.00102 0.00212 0.00215 0.00207 0.00264 0.00267 0.00259 0.00200 0.00203 0.00195 -0.00032 -0.00159 -0.00065 -0.00192 -0.00026 0.00014 0.00005 0.00045 -0.00036 0.00037 -0.00069 0.00004 -0.00155 -0.00029 -0.00097 0.00029 0.00051 0.00015 0.00010 -0.00025 0.00077 0.00041 0.00005 -0.00031 -0.00044 -0.00025 -0.00008 0.00011 -0.00020 -0.00039 0.00015 -0.00003 -0.00152 -0.00142 0.00111 0.00174 0.00002 0.00001 0.00030 0.00015 0.00005 0.00019 0.00011 0.00015 0.00008 0.00012 0.00008 -0.00002 0.00007 0.00004 0.00007 0.00015 0.00009 0.00007 -0.00029 -0.00073 0.00014 0.00109 0.00024 -0.00052 0.00000 0.00007 -0.00007 -0.00050 0.00040 0.00008 -0.00049 0.00126 -0.00075 -0.00012 0.00006 -0.00057 0.00020 0.00047 -0.00011 0.00012 -0.00028 0.00016 -0.00007 -0.00015 0.00022 -0.00004 0.00002 0.00003 0.00012 -0.00016 0.00004 -0.00005 -0.00001 0.00006 -0.00075 -0.00050 -0.00087 -0.00062 -0.00036 -0.00011 0.00458 0.00478 0.00436 0.00468 0.00488 0.00447 0.00358 0.00379 0.00337 -0.00195 -0.00327 -0.00192 -0.00324 0.00027 0.00051 0.00023 0.00048 -0.00059 -0.00065 -0.00056 -0.00062 -0.00086 0.00046 -0.00115 0.00017 0.00025 0.00010 0.00001 -0.00015 0.00039 0.00010 0.00045 0.00016 -0.00043 -0.00031 -0.00027 -0.00015 0.00010 -0.00001 0.00040 0.00028 3.10132 3.09358 3.56003 3.61946 2.78275 2.68960 2.69190 2.55999 2.06516 2.08531 2.07700 2.07641 2.07538 2.66559 2.07238 2.66063 2.07066 2.67144 2.06961 2.67799 2.07012 2.07009 2.13289 1.87074 1.86377 1.87729 1.86537 1.83299 2.06353 2.14730 2.07235 2.04575 1.95819 2.27467 2.21904 2.04029 2.02377 1.82765 1.87099 1.86724 1.95440 1.95930 1.97357 2.10780 2.08110 2.09427 2.10200 2.09563 2.08554 2.09371 2.09298 2.09649 2.09974 2.09203 2.09141 2.09076 2.09707 2.09535 0.05013 -2.99941 2.37280 -0.67674 -1.92782 1.30583 1.18147 -3.02298 -0.90112 -1.12794 0.95080 3.07265 -3.11887 -1.04012 1.08173 -3.12554 0.03075 0.01793 -3.10896 3.14095 -0.00411 -0.00244 3.13569 -3.14123 0.00673 0.00225 -3.13298 -3.07994 0.04708 -0.05022 3.07679 0.00072 3.13972 -3.13738 0.00162 -0.00036 -3.13894 3.13491 -0.00367 0.00121 3.13997 -3.13778 0.00098 -0.00140 -3.14016 3.13718 -0.00158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000482 0.000074 0.009845 0.002231 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.599037e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 2 3 5 7 6 8 9 6 13 14 15 16 17 10 18 11 19 12 20 12 21 22 1.642 1.6378 1.8833 1.9144 1.4726 1.4233 1.4243 1.3546 1.0928 1.1034 1.099 1.0987 1.0982 1.4105 1.0966 1.408 1.0957 1.4136 1.0952 1.4171 1.0954 1.0954 -DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A35 A36 2 2 2 3 3 5 6 6 8 1 1 6 4 4 5 1 1 1 15 15 16 4 4 10 4 4 11 8 8 12 9 9 12 10 10 11 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 5 7 5 7 7 8 9 9 6 13 13 5 14 14 15 16 17 16 17 17 10 18 18 11 19 19 12 20 20 12 21 21 11 22 22 122.2223 107.2273 106.7786 107.4983 106.8641 105.052 118.2313 123.0274 118.7413 117.2412 112.1731 130.3246 127.1696 116.8282 115.9964 104.7236 107.1959 107.0179 111.9676 112.2324 113.084 120.7616 119.2543 119.9837 120.4397 120.0793 119.48 119.9634 119.918 120.1185 120.2994 119.8734 119.8269 119.7943 120.1538 120.0516 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 3 3 7 7 2 2 2 3 3 3 5 5 5 8 8 9 9 6 6 9 9 6 6 8 8 1 1 13 13 4 4 18 18 4 4 19 19 8 8 20 20 9 9 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 13 6 13 6 13 15 16 17 15 16 17 15 16 17 5 14 5 14 10 18 10 18 11 19 11 19 4 14 4 14 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 2.9153 -171.8246 136.0011 -38.7389 -110.4353 74.8248 67.4308 -173.4777 -51.8806 -64.8946 54.1969 175.794 -178.9032 -59.8116 61.7855 -178.9683 1.9496 1.1372 -177.9449 179.9478 -0.2648 -0.1532 179.6343 -179.9452 0.4231 0.1608 -179.4708 -176.4179 2.6708 -2.8114 176.2773 0.0268 179.8869 -179.7591 0.101 -0.0428 -179.8534 179.5911 -0.2196 0.094 179.9249 -179.7658 0.0651 -0.0862 -179.9172 179.7246 -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 0 172.16009999999994 AuxInfo=1/0/N:7,12,10,11,8,9,6,5,4,2,3,1/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:22SO1O1C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s1;s4s5;s1;s4;s4;s8;s9;s10s11;s5;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.453015 0.000000 1.453043 2.520691 0.000000 4.037793 4.528699 4.533660 0.000000 1.721621 2.592298 2.592382 2.492310 0.000000 2.636203 3.163830 3.163914 1.454568 1.349519 0.000000 1.775862 2.603708 2.603533 5.214394 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0.85909 0.95416 1.02459 1.23227 1.04736 1.12820 0.48046 0.32975 0.40330 1.13254 0.85909 0.95435 1.02364 1.23000 1.22285 0.95510 0.47727 0.47187 0.26387 1.17431 0.81393 0.76216 0.36384 0.91264 0.93597 0.78980 -0.14568 -0.27155 0.20341 1.17421 0.81401 0.75140 0.59774 0.88061 0.93535 0.88207 0.01588 0.18743 0.24949 1.17441 0.81392 0.76425 0.51424 0.92823 0.91408 0.76457 -0.02652 0.13693 0.17305 1.17411 0.81423 0.73081 0.76064 0.94309 0.89582 0.94851 0.21978 0.13382 0.18277 1.17435 0.81402 0.75443 0.54002 0.92862 0.94444 0.75946 0.07345 0.17507 0.23135 1.17435 0.81399 0.75412 0.53861 0.93734 0.93323 0.76320 0.11593 0.12128 0.23535 1.17438 0.81412 0.75692 0.51202 0.93179 0.93902 0.75455 0.04673 0.06456 0.23559 1.17438 0.81410 0.75662 0.51025 0.92502 0.94629 0.75383 -0.00900 0.13080 0.23572 1.17439 0.81412 0.75857 0.51318 0.94895 0.92186 0.75035 0.14949 -0.02953 0.23192 0.51053 0.21027 0.51474 0.22082 0.50159 0.20933 0.50453 0.23599 0.50431 0.23470 0.51848 0.22899 0.52025 0.23555 0.51949 0.24091 0.51990 0.24282 0.51953 0.23982 -3.8898 -3.7579 -2.0473 5.7830 -76.5898 -72.3102 -87.5741 -14.2060 -6.8287 4.2936 2.2349 6.5145 -8.7494 -14.2060 -6.8287 4.2936 -131.1669 -2.1736 -5.7585 -44.7059 -46.1164 -29.5277 -35.3823 -1.2760 5.3744 12.5893 -3406.0814 -454.5216 -230.7022 -144.4265 -60.8770 -5.0150 -3.7656 -21.8144 -2.7963 -678.0277 -752.7957 -126.0787 29.4277 17.7127 -5.1716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16009999999994 AuxInfo=1/0/N:7,12,10,11,8,9,6,5,4,2,3,1/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:22SO1O1C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s1;s4s5;s1;s4;s4;s8;s9;s10s11;s5;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.641957 0.000000 1.637803 2.871623 0.000000 4.213296 4.439402 5.238971 0.000000 1.883298 2.841563 2.843251 2.532541 0.000000 2.778000 3.012522 3.946111 1.472559 1.354611 0.000000 1.914415 2.859341 2.857723 5.242538 3.014037 3.927624 0.000000 5.221007 5.042604 6.364662 1.423273 3.772397 2.485346 6.249362 0.000000 4.939844 5.526356 5.698981 1.424332 3.069530 2.546272 5.841644 2.450310 0.000000 6.563086 6.450923 7.630359 2.463498 4.986488 3.790795 7.540468 1.410508 2.829841 0.000000 6.337889 6.831807 7.081196 2.458266 4.474167 3.826255 7.202606 2.822244 1.407960 2.448911 0.000000 7.041392 7.231308 7.943522 2.844505 5.271946 4.316143 7.957707 2.445335 2.450220 1.413643 1.417053 0.000000 2.508885 3.790150 2.961755 2.971417 1.092807 2.223756 3.355996 4.359419 2.987196 5.395081 4.357953 5.397501 0.000000 2.785904 2.391197 4.129405 2.202845 2.088714 1.103396 3.974284 2.657746 3.505838 4.066663 4.660843 4.888739 3.131444 0.000000 2.437702 3.071704 3.048879 6.204339 3.937093 4.821398 1.099045 7.148192 6.871787 8.481295 8.246193 8.969339 4.306849 4.711307 0.000000 2.473021 3.770051 3.000220 5.434110 3.151707 4.263155 1.098707 6.590246 5.768364 7.790647 7.105587 8.017199 3.122448 4.568871 1.821671 0.000000 2.470156 2.979777 3.767183 4.981562 3.166963 3.763144 1.098203 5.835255 5.686268 7.101109 6.975548 7.601245 3.668262 3.704479 1.824090 1.832861 0.000000 5.148227 4.630039 6.403852 2.180303 4.031676 2.677502 6.192298 1.096610 3.443216 2.176718 3.918843 3.439279 4.824815 2.376632 6.985342 6.705265 5.714782 0.000000 4.645011 5.538482 5.186499 2.189450 2.794148 2.790854 5.455398 3.447756 1.095708 3.925489 2.168255 3.439118 2.336018 3.876246 6.489606 5.204132 5.456710 4.354497 0.000000 7.387892 7.083508 8.512295 3.453428 5.927034 4.659524 8.363425 2.174811 3.924994 1.095157 3.442958 2.179783 6.419396 4.739895 9.261820 8.694812 7.856373 2.504765 5.020635 0.000000 7.035262 7.696126 7.628588 3.449591 5.154984 4.714698 7.822204 3.917648 2.172248 3.440672 1.095410 2.179929 4.826791 5.631690 8.882342 7.587110 7.659131 5.014243 2.492793 4.347425 0.000000 8.133305 8.316314 9.007379 3.939909 6.351108 5.411486 9.024433 3.438813 3.441325 2.180369 2.182345 1.095407 6.423033 5.962959 10.045897 9.053345 8.648198 4.345337 4.340384 2.513429 2.510450 0.000000 2.2063473 0.3242614 0.3052885 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= 145 145 145 145 145 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 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= 4656 NPrTT= 23286 LenC2= 4203 LenP2D= 14038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.01D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -895.993118576392 -895.969284711708 0.023833864684 -896.352168903181 -0.382884191473 -896.411824980896 -0.059656077715 -896.474611151873 -0.062786170978 -896.476710557398 -0.002099405525 -896.477172659117 -0.000462101719 -896.477247273813 -0.000074614696 -896.477256114528 -0.000008840715 -896.477256618348 -0.000000503820 -896.477257876102 -0.000001257754 -896.477257977977 -0.000000101875 -896.477257925720 0.000000052257 -896.477258013748 -0.000000088027 -896.477258015680 -0.000000001933 -896.477258015821 -0.000000000141 -896.477258015821 0.000000000000 -896.477258015827 -0.000000000005 -896.477258016 18 8.948970292424e+02 -3.636391962270e+03 1.080630343308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53035177e+00 -1.47845455e+00 -8.05458410e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.028928420 -0.104230937 -0.055696883 0.035080888 0.156358246 -0.099227717 0.038293259 0.003556361 0.184925216 0.017826613 -0.002008250 0.001338987 -0.056393851 -0.013560701 -0.003477515 -0.000431413 0.004394987 -0.001604226 0.019828686 -0.036426438 -0.020038321 -0.006238789 0.014607088 0.002526110 -0.006697953 -0.017855552 -0.002282119 -0.005335995 0.009600574 -0.001612703 -0.001186914 -0.010633949 -0.000275851 -0.013912060 -0.001735891 -0.001592462 0.001057490 -0.005807831 -0.004155109 0.004572385 0.007552665 0.001667241 0.004023150 0.002412183 0.001269186 0.000130274 -0.005461588 0.002058954 0.000007785 -0.001246378 -0.005606765 0.004411440 0.004664681 0.000343450 0.006321714 -0.002094483 0.001927461 -0.003743144 0.004921673 -0.000629917 -0.002247441 -0.006024334 0.000383602 -0.006437704 -0.000982124 -0.000240619 0.184925216 0.037607962 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -896.561198247957 -896.561218401555 -0.000020153598 -896.561211174648 0.000007226908 -896.561219598651 -0.000008424004 -896.561219830772 -0.000000232121 -896.561219863160 -0.000000032387 -896.561219872906 -0.000000009747 -896.561219873054 -0.000000000148 -896.561219873066 -0.000000000012 -896.561219873069 -0.000000000003 -896.561219873 10 8.930472776261e+02 -3.565566253286e+03 1.046715507695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 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 V V V V V V V -88.288548 -18.754022 -18.752488 -9.952818 -9.948868 -9.948133 -9.943887 -9.930203 -9.929607 -9.929495 -9.928451 -9.927354 -7.880740 -5.900406 -5.898710 -5.897972 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91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 0.74102 1.22741 0.97721 1.00611 1.13541 0.59898 1.79789 1.79682 1.79712 0.20932 0.20847 0.20906 0.70905 0.70401 0.70211 0.49982 0.33201 0.41268 1.13287 0.85894 0.97634 1.02380 1.23343 0.80948 1.21625 0.51784 0.28557 0.51460 1.13288 0.85893 0.97728 1.02589 1.17072 1.12709 0.95714 0.47805 0.46795 0.35720 1.17437 0.81397 0.75885 0.41348 0.89429 0.91367 0.79367 -0.12531 -0.27891 0.17377 1.17444 0.81401 0.74185 0.69966 0.80037 0.93625 0.84669 0.04555 0.19772 0.26891 1.17445 0.81395 0.76394 0.51900 0.91559 0.95369 0.72381 -0.04342 0.12790 0.20632 1.17432 0.81426 0.73499 0.78544 0.92816 0.92817 0.82822 0.22246 0.18709 0.13903 1.17441 0.81403 0.75594 0.55616 0.92683 0.91839 0.75738 0.08938 0.15037 0.23343 1.17439 0.81402 0.75343 0.56086 0.92799 0.91452 0.76614 0.08721 0.13582 0.22771 1.17441 0.81415 0.75580 0.53049 0.92220 0.91999 0.76398 0.02906 0.08962 0.23015 1.17442 0.81413 0.75652 0.52534 0.91802 0.92349 0.76293 0.00046 0.12118 0.22905 1.17444 0.81415 0.75890 0.53082 0.94344 0.89871 0.75261 0.14730 -0.00858 0.21729 0.50419 0.21538 0.50151 0.21264 0.50100 0.20513 0.50229 0.23537 0.50165 0.23114 0.51447 0.24417 0.51672 0.25497 0.51508 0.24944 0.51513 0.25179 0.51497 0.24870 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 S O O C C C C C C C C C H H H H H H H H H H 0.935514 -0.569115 -0.553142 0.468165 -0.525467 -0.155234 -0.742157 -0.376316 -0.362094 -0.229837 -0.225519 -0.229080 0.280428 0.285852 0.293869 0.262345 0.267208 0.241368 0.228315 0.235481 0.233087 0.236332 0.00000 -1.75799864e+00 -1.06351194e+00 -1.56772597e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4684 -2.7032 -3.9848 6.5690 -78.9648 -75.3196 -86.4031 -8.2889 -15.6399 -0.1996 1.2643 4.9096 -6.1739 -8.2889 -15.6399 -0.1996 -164.7831 13.3648 -36.5345 -53.8188 -16.2571 -74.5209 -36.9004 13.6626 -10.2578 18.8790 -3746.0417 -467.4273 -313.4489 5.9921 -328.6883 31.1170 21.3929 -141.1684 48.0267 -753.0989 -812.3836 -138.8380 39.8646 -42.2831 37.1853 0 -896.5612199 5.883E-9 1.24E-4 0.9399824,3.650164,-4.5901463,-6.1626013,-11.6278565,-0.1483864 C01 [X(C9H10O2S1)] -1.7579986 -1.0635119 -1.567726 @ 0.000250349 0.000397343 0.000445672 -0.000036219 -0.000471830 0.000097446 -0.000112291 0.000229486 -0.000339717 0.000134612 -0.000008456 -0.000019746 -0.000087432 -0.000083961 -0.000042735 -0.000175356 0.000121353 0.000047938 0.000103281 -0.000090903 -0.000182653 -0.000045167 0.000013106 0.000016128 -0.000110176 -0.000104411 -0.000006754 -0.000013377 -0.000000497 -0.000010254 0.000047323 0.000014779 0.000016489 -0.000026025 0.000020053 -0.000002713 -0.000009947 -0.000015822 -0.000001418 0.000093765 0.000000558 -0.000031605 0.000022151 -0.000010078 0.000029974 -0.000025829 -0.000028043 -0.000016169 -0.000025057 0.000017381 -0.000007058 0.000027121 0.000003416 -0.000008425 0.000011221 0.000003816 0.000007895 -0.000007043 0.000012026 -0.000003635 -0.000000291 -0.000019699 0.000006938 -0.000015612 0.000000381 0.000004401 172.16009999999994 AuxInfo=1/0/N:7,12,10,11,8,9,6,5,4,2,3,1/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:22SO1O1C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s1;s4s5;s1;s4;s4;s8;s9;s10s11;s5;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000138463 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.16009999999994 0 1 AuxInfo=1/0/N:7,12,10,11,8,9,6,5,4,2,3,1/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:22SO1O1C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s1;s4s5;s1;s4;s4;s8;s9;s10s11;s5;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18050.inp" -scrdir="/scratch/" chk=000138463-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 000138463 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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| 0.000420 0.000126 0.013855 0.005839 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.215852e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 729.2422332624 148 340 148 48 48 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 0 172.16009999999994 AuxInfo=1/0/N:7,12,10,11,8,9,6,5,4,2,3,1/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:22SO1O1C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s1;s4s5;s1;s4;s4;s8;s9;s10s11;s5;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.641957 0.000000 1.637803 2.871623 0.000000 4.213296 4.439403 5.238971 0.000000 1.883297 2.841563 2.843251 2.532540 0.000000 2.778000 3.012521 3.946112 1.472560 1.354611 0.000000 1.914416 2.859341 2.857723 5.242538 3.014036 3.927624 0.000000 5.221007 5.042604 6.364663 1.423273 3.772397 2.485347 6.249362 0.000000 4.939844 5.526356 5.698982 1.424331 3.069530 2.546272 5.841644 2.450310 0.000000 6.563086 6.450923 7.630360 2.463499 4.986489 3.790796 7.540468 1.410509 2.829841 0.000000 6.337889 6.831807 7.081196 2.458266 4.474167 3.826256 7.202605 2.822244 1.407960 2.448911 0.000000 7.041391 7.231308 7.943522 2.844505 5.271946 4.316144 7.957707 2.445335 2.450220 1.413642 1.417053 0.000000 2.508884 3.790149 2.961755 2.971416 1.092807 2.223756 3.355995 4.359419 2.987196 5.395081 4.357953 5.397501 0.000000 2.785904 2.391197 4.129406 2.202845 2.088715 1.103396 3.974284 2.657745 3.505838 4.066663 4.660843 4.888738 3.131444 0.000000 2.437702 3.071703 3.048879 6.204339 3.937093 4.821397 1.099045 7.148191 6.871786 8.481295 8.246193 8.969338 4.306849 4.711306 0.000000 2.473021 3.770050 3.000219 5.434109 3.151706 4.263154 1.098707 6.590246 5.768364 7.790647 7.105587 8.017198 3.122448 4.568871 1.821671 0.000000 2.470156 2.979777 3.767183 4.981562 3.166963 3.763144 1.098204 5.835255 5.686268 7.101109 6.975548 7.601245 3.668262 3.704479 1.824090 1.832861 0.000000 5.148227 4.630039 6.403853 2.180304 4.031676 2.677502 6.192298 1.096611 3.443216 2.176719 3.918843 3.439280 4.824815 2.376631 6.985342 6.705265 5.714782 0.000000 4.645011 5.538482 5.186499 2.189450 2.794148 2.790854 5.455398 3.447756 1.095709 3.925489 2.168255 3.439118 2.336019 3.876247 6.489606 5.204132 5.456710 4.354498 0.000000 7.387892 7.083508 8.512296 3.453428 5.927034 4.659525 8.363425 2.174811 3.924994 1.095157 3.442957 2.179783 6.419396 4.739895 9.261820 8.694812 7.856374 2.504765 5.020636 0.000000 7.035262 7.696126 7.628588 3.449591 5.154984 4.714699 7.822204 3.917648 2.172248 3.440673 1.095411 2.179929 4.826791 5.631690 8.882342 7.587110 7.659130 5.014244 2.492793 4.347425 0.000000 8.133305 8.316314 9.007380 3.939910 6.351109 5.411487 9.024433 3.438813 3.441325 2.180369 2.182345 1.095408 6.423033 5.962959 10.045896 9.053345 8.648198 4.345337 4.340385 2.513428 2.510451 0.000000 C9H10O2S 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 0 172.16009999999994 AuxInfo=1/0/N:7,12,10,11,8,9,6,5,4,2,3,1/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:22SO1O1C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s1;s4s5;s1;s4;s4;s8;s9;s10s11;s5;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.2063472 0.3242614 0.3052885 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= 4656 NPrTT= 23286 LenC2= 4203 LenP2D= 14038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.01D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -896.039233975262 -895.547831217349 0.491402757913 -896.255051917876 -0.707220700527 -896.036997488196 0.218054429680 -896.544805474824 -0.507807986628 -896.558102934985 -0.013297460161 -896.559477037599 -0.001374102614 -896.560925520427 -0.001448482828 -896.561102006634 -0.000176486207 -896.561120744793 -0.000018738159 -896.561121526076 -0.000000781283 -896.561214706018 -0.000093179942 -896.561214696662 0.000000009356 -896.561214811480 -0.000000114818 -896.561214893821 -0.000000082341 -896.561214905457 -0.000000011636 -896.561214906965 -0.000000001508 -896.561214907090 -0.000000000125 -896.561214907117 -0.000000000028 -896.561214907127 -0.000000000010 -896.561214907 20 8.930473553201e+02 -3.565566258361e+03 1.046715454872e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 402653184 MDV= 341775008 LenX= 341775008 LenY= 341752663 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= 11026 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452409. 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= 11026 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= 6.96D-15 1.45D-09 XBig12= 5.35D+02 1.42D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.96D-15 1.45D-09 XBig12= 1.46D+02 3.06D+00. 66 vectors produced by pass 2 Test12= 6.96D-15 1.45D-09 XBig12= 5.71D-01 1.23D-01. 66 vectors produced by pass 3 Test12= 6.96D-15 1.45D-09 XBig12= 5.00D-04 3.01D-03. 47 vectors produced by pass 4 Test12= 6.96D-15 1.45D-09 XBig12= 1.67D-07 6.52D-05. 8 vectors produced by pass 5 Test12= 6.96D-15 1.45D-09 XBig12= 1.42D-11 3.04D-07. 2 vectors produced by pass 6 Test12= 6.96D-15 1.45D-09 XBig12= 1.54D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 321 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.960 9.502 122.689 -1.651 1.215 73.863 385.614 44.679 305.048 15.371 13.742 135.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT663.500S 2017-07-12T14:59:31.000+02:00 -88.28855 -18.75401 -18.75249 -9.95283 -9.94888 -9.94813 -9.94389 -9.93020 -9.92960 -9.92950 -9.92845 -9.92735 -7.88074 -5.90041 -5.89871 -5.89797 -0.95826 -0.86585 -0.80421 -0.75587 -0.71733 -0.69794 -0.68758 -0.61912 -0.57480 -0.56150 -0.52492 -0.49025 -0.46410 -0.44138 -0.42869 -0.42595 -0.42110 -0.40543 -0.39641 -0.39277 -0.37436 -0.36335 -0.35738 -0.33015 -0.32025 -0.30011 -0.24893 -0.24186 -0.23640 -0.23169 -0.22715 -0.22291 -0.10501 -0.06730 -0.05877 -0.02654 -0.00706 -0.00090 0.01865 0.07228 0.08417 0.08648 0.09581 0.11640 0.12291 0.12909 0.13866 0.14196 0.14984 0.16952 0.19163 0.20964 0.21546 0.22099 0.22756 0.23895 0.24946 0.25235 0.26982 0.28628 0.28709 0.30341 0.30650 0.32290 0.34350 0.35143 0.35245 0.36464 0.36785 0.38489 0.39771 0.40845 0.41259 0.42510 0.42924 0.45207 0.46761 0.47457 0.50350 0.53629 0.56009 0.56630 0.59233 0.60219 0.61428 0.63493 0.64705 0.67634 0.70460 0.71131 0.72293 0.74213 0.76143 0.77735 0.82306 0.84284 0.85303 0.89592 0.90222 0.93186 0.96323 0.96983 1.01477 1.03028 1.03337 1.06208 1.09597 1.11313 1.14906 1.19647 1.25846 1.28916 1.34748 1.36275 1.45843 1.51865 5.05727 5.08163 5.11365 7.33606 22.25468 22.45727 22.50284 22.53220 22.55327 22.61445 22.66216 22.70195 22.75215 41.41159 41.44201 191.57201 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 S O O C C C C C C C C C H H H H H H H H H H 0.935556 -0.569157 -0.553124 0.468262 -0.525515 -0.155163 -0.742193 -0.376297 -0.362133 -0.229861 -0.225465 -0.229118 0.280422 0.285809 0.293881 0.262347 0.267216 0.241375 0.228270 0.235485 0.233059 0.236345 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O C C C C C C C C C 0.935556 -0.569157 -0.553124 0.468262 -0.245094 0.130647 0.081251 -0.134923 -0.133863 0.005623 0.007594 0.007227 0.00000 1.80013726e+00 -6.78871965e-01 1.72577639e+00 2.16959508e+02 9.50234987e+00 1.22688995e+02 -1.65099859e+00 1.21450044e+00 7.38625341e+01 -3.4945 -0.0006 -0.0002 0.0013 1.9899 7.0849 33.9196 62.5808 81.5284 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 33.8748 62.5498 81.5166 110.1737 164.1818 179.1855 208.8682 215.2889 259.3929 290.6138 346.4647 371.2016 402.7511 420.8788 498.1978 543.6731 593.6335 615.1950 684.4306 695.0094 756.4872 781.2776 813.9107 828.4756 849.9410 883.3648 927.3225 971.6912 981.1009 990.0662 998.7381 1004.4757 1009.7330 1026.4591 1081.7600 1151.6929 1177.1445 1194.3870 1231.9300 1292.6906 1303.1155 1337.2095 1387.2761 1407.9055 1421.9952 1439.5089 1484.4843 1583.5233 1611.2962 1622.3496 3029.4670 3066.2498 3128.6917 3131.8305 3143.7457 3155.1289 3170.2614 3177.7763 3183.9510 3185.6965 4.2759 4.5194 5.2185 3.5236 1.0911 5.2783 3.1268 4.6821 3.9183 4.1664 6.6498 8.1348 2.7491 4.6997 2.9634 7.1280 7.8590 6.4553 4.1933 1.8388 1.6399 8.3812 1.9288 4.3952 1.2579 3.1859 1.3941 1.3296 1.3893 6.0598 1.3007 1.8073 1.2903 2.1759 1.5805 1.1905 1.0557 1.1139 2.6364 1.4563 1.1513 1.2561 7.3692 1.0519 1.0538 2.2714 2.2689 5.8668 5.9897 6.0774 1.0247 1.0882 1.0860 1.0877 1.0919 1.0966 1.1017 1.1067 1.1066 1.0984 0.0029 0.0104 0.0204 0.0252 0.0173 0.0998 0.0804 0.1279 0.1553 0.2073 0.4703 0.6604 0.2627 0.4905 0.4334 1.2413 1.6318 1.4394 1.1573 0.5233 0.5529 3.0142 0.7528 1.7774 0.5354 1.4648 0.7063 0.7397 0.7879 3.4997 0.7644 1.0744 0.7751 1.3508 1.0897 0.9304 0.8619 0.9363 2.3574 1.4338 1.1519 1.3234 8.3559 1.2285 1.2555 2.7732 2.9459 8.6676 9.1623 9.4244 5.5411 6.0282 6.2635 6.2856 6.3582 6.4318 6.5238 6.5848 6.6093 6.5679 2.6982 4.6616 1.3001 3.2555 0.1054 2.1349 0.8117 0.7943 1.8300 4.8091 18.3772 65.2107 0.0199 3.8738 8.1576 5.6806 45.7253 0.1275 43.5108 35.9058 104.0246 87.2789 17.5976 7.5761 0.6275 31.6468 0.0152 90.5586 1.0001 0.9384 17.9684 50.5306 23.0973 5.0362 2.9090 15.5125 0.5918 3.1673 18.5988 7.7333 4.1491 12.8155 6.1311 10.1025 13.8121 12.7563 9.2249 6.5314 7.1657 41.4289 1.4579 1.8292 3.6431 0.6839 7.8157 32.0372 22.8970 0.6227 4.6379 10.5789 16 8 8 6 6 6 6 6 6 6 6 6 1 1 1 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