Gaussian 09 GINC-KIMIK2028 CBGUSER 000138400 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 124.1173 0 1 AuxInfo=1/0/N:8,6,7,4,5,2,3,1/E:(2,3)(4,5)(6,7)/CRV:6.1,7.1/rA:18SO1O1CCCCCHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32476.inp" -scrdir="/scratch/" chk=000138400.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 000138400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 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 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 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 (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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 2 3 4 5 6 9 10 7 11 12 8 13 14 8 15 16 17 18 1.4501 1.4499 1.7801 1.78 1.5206 1.0942 1.0948 1.5207 1.0949 1.0942 1.5291 1.0967 1.0961 1.529 1.096 1.0968 1.0969 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 1 6 6 9 1 1 1 7 7 11 4 4 4 8 8 13 5 5 5 8 8 15 6 6 6 7 7 17 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 5 4 5 5 6 9 10 9 10 10 7 11 12 11 12 12 8 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 120.8231 107.8321 107.8319 108.3419 108.3419 102.0811 111.7386 107.2181 107.3854 110.8505 111.0225 108.4531 111.7493 107.3863 107.2209 111.0076 110.8503 108.4542 112.5455 109.9277 109.0172 109.2916 109.0368 106.8551 112.5553 109.0209 109.9161 109.0474 109.2881 106.8456 112.7381 109.6904 108.8624 109.6964 108.8674 106.8033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D49 D50 D51 D52 D53 D54 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 10 10 10 1 1 1 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 9 10 6 9 10 6 9 10 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 8 15 16 8 15 16 8 15 16 7 17 18 7 17 18 7 17 18 6 17 18 6 17 18 6 17 18 -165.2608 73.0896 -43.2871 62.3856 -59.264 -175.6407 -51.819 -173.4686 70.1546 165.2419 43.2796 -73.1003 -62.4046 175.633 59.2532 51.8 -70.1623 173.4579 58.8463 -63.2272 179.9534 178.3755 56.3021 -60.5173 -61.0115 176.9151 60.0956 -58.8105 -179.9399 63.2567 61.0454 -60.084 -176.8874 -178.3504 60.5202 -56.2831 -61.2282 61.3269 177.8607 61.2044 -176.2405 -59.7067 177.6759 -59.769 56.7648 61.2066 -61.3451 -177.8852 -177.6791 59.7692 -56.7709 -61.2152 176.2332 59.6931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 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 18 18 18 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= 2628 NPrTT= 12758 LenC2= 2578 LenP2D= 9231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.85D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00479 0.00674 0.00714 0.02095 0.02238 0.04048 0.04151 0.04248 0.04687 0.04751 0.04932 0.05499 0.05675 0.06068 0.06317 0.07815 0.07975 0.08095 0.08433 0.08506 0.08547 0.09257 0.09461 0.09945 0.11966 0.12306 0.13168 0.16032 0.16883 0.18552 0.22363 0.26818 0.28962 0.29156 0.29660 0.32076 0.33985 0.34048 0.34068 0.34120 0.34125 0.34261 0.34265 0.34297 0.34334 0.34971 0.47925 0.95333 RFO step: Lambda=-3.49947209D-07. 1 2 0.00117305 0.00000086 0.00000127 0.00000098 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 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 D48 D49 D50 D51 D52 D53 D54 3.09168 3.10080 3.66379 3.66379 2.89791 2.08167 2.08368 2.89791 2.08368 2.08167 2.93193 2.09226 2.09350 2.93193 2.09350 2.09226 2.09686 2.08950 2.12842 1.91156 1.91156 1.86796 1.86796 1.73539 1.89351 1.80955 1.81292 1.99190 2.00066 1.93523 1.89351 1.81292 1.80955 2.00066 1.99189 1.93523 1.98515 1.89777 1.88131 1.91847 1.91390 1.86297 1.98515 1.88131 1.89777 1.91390 1.91847 1.86296 1.98352 1.91207 1.89531 1.91207 1.89530 1.86149 -2.94666 1.21302 -0.81110 0.99622 -1.12728 3.13178 -0.94423 -3.06773 1.19133 2.94666 0.81110 -1.21303 -0.99622 -3.13178 1.12728 0.94423 -1.19133 3.06773 1.07388 -1.06996 -3.08332 3.08144 0.93760 -1.07575 -0.94300 -3.08684 1.18300 -1.07388 3.08332 1.06996 0.94300 -1.18299 3.08684 -3.08144 1.07575 -0.93760 -1.11757 1.02753 3.05435 1.01488 -3.12321 -1.09639 3.05780 -1.08029 0.94654 1.11757 -1.02753 -3.05436 -3.05780 1.08029 -0.94654 -1.01488 3.12321 1.09638 -0.00007 0.00011 -0.00009 -0.00009 0.00005 0.00003 0.00005 0.00005 0.00005 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00007 0.00005 0.00005 0.00000 0.00000 -0.00002 0.00004 0.00000 0.00003 -0.00002 -0.00003 -0.00002 0.00004 0.00003 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 0.00002 0.00003 0.00001 -0.00002 -0.00003 -0.00001 0.00003 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00005 0.00004 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00003 0.00003 -0.00003 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00003 0.00004 -0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00004 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 0.00002 0.00001 0.00001 0.00006 0.00025 -0.00060 -0.00060 0.00070 0.00020 0.00024 0.00070 0.00024 0.00020 0.00022 0.00018 0.00000 0.00022 0.00000 0.00018 0.00021 0.00016 -0.00026 0.00047 0.00047 -0.00011 -0.00010 -0.00057 0.00015 0.00056 0.00059 0.00012 -0.00037 -0.00086 0.00015 0.00059 0.00056 -0.00037 0.00012 -0.00086 -0.00031 -0.00013 -0.00027 0.00009 0.00033 0.00032 -0.00031 -0.00027 -0.00013 0.00033 0.00009 0.00032 -0.00011 -0.00001 0.00002 -0.00001 0.00002 0.00011 -0.00143 -0.00195 -0.00146 -0.00137 -0.00189 -0.00140 -0.00100 -0.00152 -0.00103 0.00143 0.00146 0.00196 0.00137 0.00140 0.00190 0.00100 0.00103 0.00153 0.00054 0.00073 0.00056 0.00141 0.00159 0.00143 -0.00008 0.00010 -0.00006 -0.00055 -0.00057 -0.00073 0.00008 0.00006 -0.00011 -0.00141 -0.00143 -0.00160 0.00034 0.00025 0.00038 0.00003 -0.00006 0.00007 0.00066 0.00057 0.00070 -0.00034 -0.00025 -0.00038 -0.00066 -0.00057 -0.00070 -0.00003 0.00007 -0.00007 -0.00012 0.00008 -0.00067 -0.00067 -0.00029 -0.00007 -0.00004 -0.00029 -0.00004 -0.00007 -0.00015 -0.00019 -0.00004 -0.00015 -0.00004 -0.00019 -0.00012 -0.00012 -0.00048 0.00033 0.00033 -0.00004 -0.00004 -0.00001 -0.00003 0.00021 0.00019 -0.00019 -0.00013 0.00003 -0.00002 0.00019 0.00021 -0.00013 -0.00019 0.00003 -0.00001 -0.00015 -0.00027 0.00018 0.00006 0.00019 -0.00001 -0.00027 -0.00015 0.00006 0.00018 0.00019 0.00009 0.00017 -0.00018 0.00017 -0.00018 -0.00009 -0.00083 -0.00071 -0.00089 -0.00042 -0.00029 -0.00048 -0.00036 -0.00024 -0.00042 0.00083 0.00089 0.00071 0.00042 0.00048 0.00029 0.00036 0.00042 0.00024 0.00000 -0.00010 -0.00011 0.00014 0.00003 0.00002 -0.00014 -0.00024 -0.00025 0.00000 0.00012 0.00011 0.00014 0.00026 0.00025 -0.00013 -0.00001 -0.00002 0.00037 0.00078 0.00067 0.00029 0.00071 0.00060 0.00067 0.00109 0.00097 -0.00037 -0.00078 -0.00067 -0.00068 -0.00109 -0.00098 -0.00030 -0.00071 -0.00060 -0.00006 0.00033 -0.00127 -0.00127 0.00042 0.00013 0.00020 0.00041 0.00020 0.00013 0.00006 -0.00001 -0.00005 0.00007 -0.00004 -0.00001 0.00009 0.00004 -0.00074 0.00080 0.00080 -0.00015 -0.00014 -0.00058 0.00013 0.00077 0.00078 -0.00007 -0.00050 -0.00084 0.00013 0.00078 0.00077 -0.00050 -0.00007 -0.00084 -0.00032 -0.00028 -0.00054 0.00027 0.00039 0.00051 -0.00032 -0.00054 -0.00028 0.00039 0.00027 0.00051 -0.00002 0.00016 -0.00017 0.00016 -0.00016 0.00002 -0.00226 -0.00266 -0.00235 -0.00178 -0.00219 -0.00188 -0.00136 -0.00176 -0.00145 0.00226 0.00235 0.00266 0.00179 0.00188 0.00219 0.00136 0.00145 0.00176 0.00054 0.00062 0.00045 0.00154 0.00162 0.00145 -0.00022 -0.00014 -0.00031 -0.00055 -0.00045 -0.00062 0.00022 0.00032 0.00014 -0.00155 -0.00145 -0.00162 0.00071 0.00103 0.00105 0.00032 0.00065 0.00066 0.00134 0.00166 0.00168 -0.00071 -0.00103 -0.00105 -0.00134 -0.00166 -0.00168 -0.00032 -0.00064 -0.00066 3.09161 3.10113 3.66252 3.66252 2.89833 2.08180 2.08387 2.89833 2.08387 2.08180 2.93199 2.09225 2.09346 2.93199 2.09346 2.09225 2.09695 2.08953 2.12768 1.91236 1.91236 1.86782 1.86782 1.73482 1.89363 1.81032 1.81371 1.99183 2.00015 1.93439 1.89364 1.81371 1.81032 2.00016 1.99182 1.93439 1.98483 1.89749 1.88078 1.91874 1.91429 1.86348 1.98483 1.88078 1.89749 1.91429 1.91874 1.86348 1.98350 1.91223 1.89514 1.91223 1.89514 1.86151 -2.94892 1.21036 -0.81345 0.99443 -1.12947 3.12990 -0.94559 -3.06949 1.18988 2.94892 0.81345 -1.21037 -0.99443 -3.12990 1.12947 0.94559 -1.18988 3.06949 1.07442 -1.06934 -3.08287 3.08298 0.93922 -1.07431 -0.94321 -3.08698 1.18268 -1.07442 3.08287 1.06934 0.94322 -1.18268 3.08698 -3.08298 1.07431 -0.93922 -1.11686 1.02856 3.05540 1.01520 -3.12257 -1.09572 3.05914 -1.07863 0.94822 1.11686 -1.02856 -3.05541 -3.05914 1.07863 -0.94822 -1.01520 3.12257 1.09572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000032 0.005800 0.001173 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.880599e-07 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 2 3 4 5 6 9 10 7 11 12 8 13 14 8 15 16 17 18 1.636 1.6409 1.9388 1.9388 1.5335 1.1016 1.1026 1.5335 1.1026 1.1016 1.5515 1.1072 1.1078 1.5515 1.1078 1.1072 1.1096 1.1057 -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 = 0.0001|-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 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 4 1 1 1 6 6 9 1 1 1 7 7 11 4 4 4 8 8 13 5 5 5 8 8 15 6 6 6 7 7 17 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 5 4 5 5 6 9 10 9 10 10 7 11 12 11 12 12 8 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 121.9497 109.5244 109.5243 107.0263 107.0262 99.4307 108.49 103.6797 103.8729 114.1273 114.6292 110.8803 108.4901 103.8729 103.6797 114.6292 114.1271 110.8804 113.7406 108.734 107.7913 109.9202 109.6585 106.7402 113.7408 107.7914 108.7341 109.6586 109.9201 106.74 113.6471 109.5535 108.593 109.5536 108.593 106.6556 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D48 D49 D50 D51 D52 D53 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 10 10 10 1 1 1 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 9 10 6 9 10 6 9 10 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 8 15 16 8 15 16 8 15 16 7 17 18 7 17 18 7 17 18 6 17 18 6 17 18 6 17 -168.8313 69.5011 -46.4725 57.079 -64.5886 179.4377 -54.1006 -175.7682 68.2582 168.8312 46.4724 -69.5013 -57.0791 -179.4379 64.5883 54.1005 -68.2584 175.7679 61.5286 -61.3044 -176.6611 176.5536 53.7205 -61.6362 -54.0296 -176.8627 67.7806 -61.5285 176.661 61.3045 54.0299 -67.7806 176.8629 -176.5534 61.6361 -53.7204 -64.032 58.8729 175.0016 58.1482 -178.9469 -62.8183 175.1992 -61.8959 54.2328 64.0319 -58.8729 -175.0017 -175.1991 61.8961 -54.2326 -58.1484 178.9468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.1173 AuxInfo=1/0/N:8,6,7,4,5,2,3,1/E:(2,3)(4,5)(6,7)/CRV:6.1,7.1/rA:18SO1O1CCCCCHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.450061 0.000000 1.449887 2.521780 0.000000 1.780090 2.617689 2.625883 0.000000 1.780008 2.617616 2.625813 2.768300 0.000000 2.736049 3.929489 3.150301 1.520594 3.059564 0.000000 2.736221 3.929581 3.150667 3.059581 1.520680 2.546200 0.000000 3.156587 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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 H 1S 2S 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 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 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 H 1S|2S|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 0.74090 1.22759 0.97443 1.00734 1.15046 0.39857 1.80003 1.80064 1.80022 0.20818 0.20837 0.20728 0.74829 0.76132 0.75521 0.35669 0.48509 0.18997 1.13252 0.85909 0.95169 1.03694 1.05915 1.24299 1.11254 0.33430 0.48550 0.39630 1.13252 0.85910 0.95175 1.03373 1.22074 1.24504 0.94877 0.47026 0.48604 0.26075 1.17416 0.81409 0.72211 0.71784 0.89716 0.88809 0.94824 0.08686 0.18470 0.22160 1.17416 0.81409 0.72210 0.71787 0.89715 0.88809 0.94823 0.08684 0.18461 0.22166 1.17422 0.81429 0.72206 0.60858 0.85269 0.90529 0.93088 0.06999 0.12608 0.18337 1.17422 0.81429 0.72206 0.60857 0.85266 0.90533 0.93086 0.07000 0.12605 0.18340 1.17424 0.81428 0.72349 0.60994 0.90731 0.85677 0.91690 0.15931 0.04334 0.18246 0.50770 0.18684 0.50737 0.23374 0.50733 0.23383 0.50770 0.18686 0.51287 0.23980 0.51564 0.25748 0.51566 0.25742 0.51284 0.23991 0.51735 0.28175 0.51799 0.24707 5.7543 0.0004 1.7794 6.0231 -66.3272 -49.7035 -61.8999 0.0000 0.3012 -0.0017 -7.0170 9.6067 -2.5897 0.0000 0.3012 -0.0017 44.2644 0.0005 8.3221 1.9471 -0.0009 -8.4360 16.7224 0.0008 -0.3726 0.0025 -774.6547 -357.9168 -219.3932 0.0000 19.0569 0.0006 -0.0019 -9.2894 0.0017 -175.1119 -175.1102 -99.1252 -0.0028 2.4770 -0.0026 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1173 AuxInfo=1/0/N:8,6,7,4,5,2,3,1/E:(2,3)(4,5)(6,7)/CRV:6.1,7.1/rA:18SO1O1CCCCCHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.636044 0.000000 1.640874 2.865361 0.000000 1.938796 2.925023 2.883478 0.000000 1.938793 2.925020 2.883475 2.957986 0.000000 2.827790 4.210136 3.246382 1.533509 3.167667 0.000000 2.827789 4.210134 3.246382 3.167666 1.533509 2.597194 0.000000 3.255410 4.640815 3.824350 2.583524 2.583525 1.551510 1.551509 0.000000 2.445927 3.147757 3.057318 1.101572 3.901519 2.223992 4.152818 3.561186 0.000000 2.449464 2.968540 3.764082 1.102634 3.105126 2.230873 3.517820 2.863835 1.815239 0.000000 2.449463 2.968536 3.764081 3.105128 1.102634 3.517824 2.230874 2.863839 4.096986 2.848565 0.000000 2.445926 3.147755 3.057313 3.901519 1.101572 4.152817 2.223990 3.561184 4.735787 4.096985 1.815240 0.000000 2.983076 4.503509 2.796580 2.160581 3.527054 1.107175 2.837229 2.191704 2.517012 3.117500 4.147689 4.333409 0.000000 3.814538 5.048429 4.244572 2.148752 4.184562 1.107834 3.542327 2.188823 2.551247 2.598793 4.378381 5.210705 1.777558 0.000000 3.814537 5.048426 4.244570 4.184562 2.148752 3.542328 1.107834 2.188823 5.210706 4.378377 2.598794 2.551244 3.822622 4.358852 0.000000 2.983078 4.503511 2.796582 3.527055 2.160583 2.837228 1.107176 2.191701 4.333413 4.147686 3.117503 2.517011 2.627462 3.822620 1.777556 0.000000 3.662486 4.768186 4.589828 2.828299 2.828302 2.188790 2.188790 1.109612 3.863033 2.664630 2.664635 3.863035 3.105452 2.534487 2.534490 3.105451 0.000000 4.254023 5.709760 4.555955 3.515332 3.515332 2.173422 2.173420 1.105716 4.378199 3.854872 3.854874 4.378195 2.527736 2.468239 2.468237 2.527731 1.776840 0.000000 2.5743856 1.4105958 1.2484940 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= 107 107 108 108 108 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2628 NPrTT= 12758 LenC2= 2567 LenP2D= 9045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.23D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -743.853353865091 -743.884140143969 -0.030786278877 -744.210436878013 -0.326296734045 -744.238701799613 -0.028264921599 -744.298977035846 -0.060275236233 -744.300673590781 -0.001696554936 -744.301313976310 -0.000640385529 -744.301342986000 -0.000029009690 -744.301343266235 -0.000000280235 -744.301648935084 -0.000305668849 -744.301649340443 -0.000000405359 -744.301649341326 -0.000000000884 -744.301649346944 -0.000000005618 -744.301649352910 -0.000000005965 -744.301649353086 -0.000000000176 -744.301649353107 -0.000000000021 -744.301649353116 -0.000000000008 -744.301649353 17 7.432370655399e+02 -2.805970288820e+03 7.925292631652e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18334370. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.26391620e+00 1.47911895e-04 7.00071062e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.108565894 -0.000013367 0.056794818 -0.155223747 0.000013707 0.111836394 -0.019852103 -0.000026927 -0.191703293 0.028497791 -0.038384180 0.012736797 0.028576585 0.038413639 0.012827322 0.005736777 -0.001487872 -0.002282433 0.005637403 0.001508888 -0.002409176 0.005798468 -0.000045256 -0.001059627 -0.006028184 -0.002762870 -0.001865622 -0.001700490 0.001078127 0.005719077 -0.001721982 -0.001077483 0.005652896 -0.006022465 0.002761467 -0.001866313 -0.001540269 -0.000951794 -0.006714142 0.001890080 -0.006307468 0.001232557 0.001904573 0.006330830 0.001259490 -0.001530372 0.000945760 -0.006663964 0.001120814 0.000000049 0.008121626 0.005891226 0.000004750 -0.001616405 0.191703293 0.041774537 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -744.374143937978 -744.374160552698 -0.000016614719 -744.374157604075 0.000002948622 -744.374161025656 -0.000003421580 -744.374161085691 -0.000000060035 -744.374161145296 -0.000000059606 -744.374161148569 -0.000000003272 -744.374161148678 -0.000000000109 -744.374161148669 0.000000000009 -744.374161149 9 7.416345021866e+02 -2.746707998881e+03 7.643136769849e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18332233. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 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 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 -88.274537 -18.750957 -18.749749 -9.954180 -9.954171 -9.930126 -9.930117 -9.925560 -7.867545 -5.887531 -5.885607 -5.884183 -0.951892 -0.861677 -0.777579 -0.722564 -0.690622 -0.594854 -0.586949 -0.529469 -0.461614 -0.449027 -0.435886 -0.416141 -0.410100 -0.389438 -0.386867 -0.368204 -0.349281 -0.323131 -0.319701 -0.314028 -0.236305 -0.227838 -0.223848 -0.218116 -0.068006 -0.015586 -0.015202 0.015865 0.071967 0.080428 0.085350 0.095828 0.103298 0.123582 0.131645 0.151966 0.165105 0.165316 0.176471 0.179153 0.198006 0.205747 0.257111 0.257803 0.268616 0.274975 0.279832 0.290038 0.299015 0.334756 0.341963 0.378617 0.408558 0.433409 0.439866 0.457702 0.491270 0.506971 0.603679 0.638875 0.651647 0.706133 0.739145 0.751183 0.796005 0.797061 0.831925 0.837713 0.924545 0.930003 0.949097 0.970454 1.016743 1.077627 1.081281 1.094084 1.106300 1.115849 1.169103 1.169583 1.330040 1.331388 1.407480 1.484319 5.093864 5.123439 5.144763 7.331188 22.440601 22.516673 22.574871 22.628094 22.628570 41.430241 41.441449 191.562282 121.097942 29.119712 29.119930 15.954746 15.955722 15.957530 15.958644 15.958670 18.404379 17.466728 17.472293 17.475024 2.574354 2.840355 1.489453 1.426153 1.900499 1.415833 2.133392 1.463718 1.241071 1.219928 1.272114 1.452664 1.418317 1.161801 1.776491 2.183520 1.150639 1.342644 1.393010 1.183199 2.167162 2.254791 2.331971 2.082852 3.095523 2.589850 2.455014 2.567353 1.139608 1.165193 1.089604 1.060612 1.246313 1.168778 1.466917 1.349174 1.434088 1.327779 1.180730 1.619696 1.095020 1.058003 1.433890 1.110023 1.381672 1.533811 1.643532 1.222950 1.285510 1.435546 1.730094 2.659552 2.391006 2.389555 2.041823 2.364835 2.658263 1.952954 2.494821 2.594384 2.520304 2.296408 2.692348 2.778243 2.576533 2.703076 2.918436 2.473212 3.109667 3.074975 3.049827 3.251797 2.914389 2.574144 2.622418 2.645772 2.771139 2.801842 2.691116 2.763196 2.769531 3.160563 4.668682 4.698869 13.885762 13.810061 13.888836 29.705876 57.418600 57.408733 57.396133 57.373534 57.386344 105.857436 105.855654 495.298101 7.416345021866D+02 PT437.800S 2017-07-12T15:25:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O C C C C C H H H H H H H H H H 1.179432 -0.611040 -0.608696 -0.654850 -0.654809 -0.387439 -0.387422 -0.388054 0.305457 0.258897 0.258844 0.305449 0.247333 0.226879 0.226920 0.247254 0.200901 0.234943 0.00000 -9.93013 -9.93012 -9.92556 -7.86754 -5.88753 -5.88561 -5.88418 -0.95189 -0.86168 -0.77758 -0.72256 -0.69062 -0.59485 -0.58695 -0.52947 -0.46161 -0.44903 -0.43589 -0.41614 -0.41010 -0.38944 -0.38687 -0.36820 -0.34928 -0.32313 -0.31970 -0.31403 -0.23631 -0.22784 -0.22385 -0.21812 -0.06801 -0.01559 -0.01520 0.01587 0.07197 0.08043 0.08535 0.09583 0.10330 0.12358 0.13164 0.15197 0.16510 0.16532 0.17647 0.17915 0.19801 0.20575 0.25711 0.25780 0.26862 0.27497 0.27983 0.29004 0.29901 0.33476 0.34196 0.37862 0.40856 0.43341 0.43987 0.45770 0.49127 0.50697 0.60368 0.63888 0.65165 0.70613 0.73915 0.75118 0.79601 0.79706 0.83192 0.83771 0.92455 0.93000 0.94910 0.97045 1.01674 1.07763 1.08128 1.09408 1.10630 1.11585 1.16910 1.16958 1.33004 1.33139 1.40748 1.48432 5.09386 5.12344 5.14476 7.33119 22.44060 22.51667 22.57487 22.62809 22.62857 41.43024 41.44145 191.56228 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 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 -88.27454 -18.75096 -18.74975 -9.95418 -9.95417 -9.93013 -9.93012 -9.92556 -7.86754 -5.88753 -5.88561 -5.88418 -0.95189 -0.86168 -0.77758 -0.72256 -0.69062 -0.59485 -0.58695 -0.52947 -0.46161 -0.44903 -0.43589 -0.41614 -0.41010 -0.38944 -0.38687 -0.36820 -0.34928 -0.32313 -0.31970 -0.31403 -0.23631 -0.22784 -0.22385 -0.21812 -0.06801 -0.01559 -0.01520 0.01587 0.07197 0.08043 0.08535 0.09583 0.10330 0.12358 0.13164 0.15197 0.16510 0.16532 0.17647 0.17915 0.19801 0.20575 0.25711 0.25780 0.26862 0.27497 0.27983 0.29004 0.29901 0.33476 0.34196 0.37862 0.40856 0.43341 0.43987 0.45770 0.49127 0.50697 0.60368 0.63888 0.65165 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0.00001 0.00177 0.00000 0.00075 0.00363 -0.00091 -0.00285 -0.00045 0.00000 0.00062 -0.00399 -0.00935 0.00000 0.01024 0.00000 0.02071 -0.02466 0.06512 0.00000 -0.05338 0.02356 0.00000 0.00000 0.05575 0.05123 0.00000 0.18017 0.00000 0.01897 0.04184 0.00000 0.00019 0.00000 -0.04220 0.00003 -0.10010 -0.11910 -0.85911 -0.56449 -0.00001 0.13473 0.00000 -0.10953 -0.22157 -0.00001 1.68869 -0.00116 0.00000 1.14454 -0.59604 0.00001 0.01192 0.00000 0.95040 0.00000 0.00001 0.39736 -0.40424 0.00000 -0.62941 -0.78731 1.73937 0.00008 1.65196 -0.00001 -0.58950 0.00000 1.09499 -0.31424 0.30554 0.00000 0.00001 0.27438 0.00000 0.06259 -1.17560 0.77995 0.00000 -0.63193 -0.00001 -1.05622 -1.00244 -0.00005 -1.30541 0.00005 0.39542 2.75061 -0.84583 0.00132 -0.00019 1.10749 -0.59461 0.75696 0.12764 0.00000 0.29367 0.08977 -0.15037 0.00000 0.02220 -0.10805 0.00005 0.05425 -0.03586 0.01844 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 H 1S 2S 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 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 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 H 1S|2S|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 0.74104 1.22738 0.97751 1.00606 1.13633 0.58660 1.79678 1.79866 1.79624 0.20913 0.20985 0.20828 0.69731 0.71303 0.69998 0.40497 0.53792 0.28916 1.13288 0.85892 0.97743 1.02545 0.94554 1.24043 1.06950 0.35437 0.52552 0.43817 1.13287 0.85895 0.97533 1.02653 1.22127 1.24194 0.79444 0.51544 0.52880 0.28145 1.17440 0.81408 0.72769 0.74681 0.85789 0.83456 0.92888 0.08948 0.20137 0.21274 1.17440 0.81408 0.72769 0.74681 0.85788 0.83456 0.92889 0.08947 0.20135 0.21276 1.17427 0.81431 0.72263 0.62403 0.84635 0.89412 0.92606 0.06887 0.12627 0.18090 1.17427 0.81431 0.72263 0.62403 0.84635 0.89412 0.92606 0.06887 0.12627 0.18089 1.17430 0.81430 0.72287 0.62966 0.89901 0.84392 0.91115 0.15319 0.04733 0.17165 0.50589 0.20126 0.50586 0.23519 0.50586 0.23519 0.50589 0.20126 0.50660 0.24175 0.50953 0.26502 0.50953 0.26502 0.50660 0.24175 0.51196 0.29253 0.51361 0.25944 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O C C C C C H H H H H H H H H H 0.963745 -0.568210 -0.577018 -0.587896 -0.587896 -0.377791 -0.377791 -0.367389 0.292852 0.258951 0.258951 0.292852 0.251645 0.225447 0.225447 0.251644 0.195512 0.226943 0.00000 2.43944765e+00 2.37481682e-05 8.77320543e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2005 0.0001 2.2299 6.5893 -67.5660 -49.4705 -62.4986 0.0004 -0.0912 -0.0009 -7.7210 10.3746 -2.6536 0.0004 -0.0912 -0.0009 55.7258 -0.0036 13.5429 4.0927 -0.0029 -7.7549 18.2188 -0.0009 0.5203 0.0011 -858.4328 -381.5851 -252.4752 0.0075 20.0332 0.0037 0.0037 -12.6353 0.0060 -189.5027 -191.5564 -109.6704 -0.0007 1.4228 0.0006 0 -744.3741611 7.186E-9 9.173E-5 -5.7403519,7.7132279,-1.972876,0.0003244,-0.0678374,-0.0006621 C01 [X(C5H10O2S1)] 2.4394476 0.0000237 0.8773205 @ 0.000111871 -0.000000028 0.000349197 -0.000001464 -0.000000031 -0.000128670 -0.000046826 -0.000000058 -0.000109776 -0.000118543 0.000232285 -0.000122300 -0.000118002 -0.000232544 -0.000122139 0.000165328 0.000009678 -0.000098055 0.000164402 -0.000008958 -0.000098757 -0.000077312 -0.000000635 0.000057638 0.000004054 -0.000059175 0.000042221 0.000030432 -0.000063854 0.000050369 0.000030368 0.000063879 0.000050079 0.000003894 0.000059253 0.000042291 -0.000037147 0.000000788 0.000006282 -0.000047760 -0.000018435 0.000044237 -0.000047678 0.000018519 0.000044556 -0.000037334 -0.000000639 0.000006832 0.000030129 0.000000053 0.000018064 -0.000008411 -0.000000099 -0.000032072 124.1173 AuxInfo=1/0/N:8,6,7,4,5,2,3,1/E:(2,3)(4,5)(6,7)/CRV:6.1,7.1/rA:18SO1O1CCCCCHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000138400 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H10O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 124.1173 0 1 AuxInfo=1/0/N:8,6,7,4,5,2,3,1/E:(2,3)(4,5)(6,7)/CRV:6.1,7.1/rA:18SO1O1CCCCCHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9307.inp" -scrdir="/scratch/" chk=000138400-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 000138400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 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 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 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 (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| 0.000352 0.000092 0.008283 0.002249 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.088049e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 496.3856615086 108 244 108 36 36 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1173 AuxInfo=1/0/N:8,6,7,4,5,2,3,1/E:(2,3)(4,5)(6,7)/CRV:6.1,7.1/rA:18SO1O1CCCCCHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.636045 0.000000 1.640875 2.865361 0.000000 1.938796 2.925024 2.883477 0.000000 1.938793 2.925020 2.883475 2.957986 0.000000 2.827790 4.210137 3.246382 1.533509 3.167668 0.000000 2.827788 4.210134 3.246381 3.167666 1.533510 2.597194 0.000000 3.255410 4.640816 3.824350 2.583524 2.583525 1.551511 1.551508 0.000000 2.445927 3.147757 3.057318 1.101572 3.901519 2.223992 4.152818 3.561186 0.000000 2.449464 2.968541 3.764082 1.102634 3.105126 2.230873 3.517819 2.863835 1.815239 0.000000 2.449463 2.968536 3.764081 3.105129 1.102634 3.517825 2.230874 2.863839 4.096986 2.848565 0.000000 2.445925 3.147755 3.057313 3.901519 1.101572 4.152818 2.223990 3.561184 4.735787 4.096985 1.815240 0.000000 2.983076 4.503510 2.796580 2.160581 3.527054 1.107174 2.837229 2.191703 2.517012 3.117500 4.147689 4.333409 0.000000 3.814538 5.048429 4.244571 2.148751 4.184562 1.107834 3.542326 2.188823 2.551247 2.598793 4.378381 5.210705 1.777558 0.000000 3.814536 5.048426 4.244570 4.184561 2.148752 3.542328 1.107834 2.188822 5.210706 4.378377 2.598794 2.551245 3.822621 4.358852 0.000000 2.983078 4.503512 2.796582 3.527054 2.160584 2.837228 1.107175 2.191700 4.333413 4.147686 3.117503 2.517012 2.627462 3.822620 1.777557 0.000000 3.662485 4.768186 4.589827 2.828299 2.828302 2.188790 2.188790 1.109612 3.863033 2.664629 2.664636 3.863035 3.105451 2.534487 2.534489 3.105451 0.000000 4.254023 5.709760 4.555955 3.515332 3.515332 2.173422 2.173420 1.105716 4.378199 3.854871 3.854874 4.378195 2.527736 2.468239 2.468237 2.527730 1.776840 0.000000 C5H10O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1173 AuxInfo=1/0/N:8,6,7,4,5,2,3,1/E:(2,3)(4,5)(6,7)/CRV:6.1,7.1/rA:18SO1O1CCCCCHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 2.5743856 1.4105959 1.2484940 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= 2628 NPrTT= 12758 LenC2= 2567 LenP2D= 9045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.23D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -743.892103027903 -744.002789426125 -0.110686398222 -744.021958345155 -0.019168919030 -743.137498864887 0.884459480268 -744.282050475813 -1.144551610926 -743.766305433029 0.515745042784 -744.288309525616 -0.522004092587 -744.326022156178 -0.037712630562 -744.373634355547 -0.047612199370 -744.373914078851 -0.000279723303 -744.374020987675 -0.000106908824 -744.374022865824 -0.000001878149 -744.374160704497 -0.000137838673 -744.374160746677 -0.000000042179 -744.374160741079 0.000000005598 -744.374160856117 -0.000000115039 -744.374160861552 -0.000000005435 -744.374160862905 -0.000000001353 -744.374160863030 -0.000000000125 -744.374160863036 -0.000000000006 -744.374160863 20 7.416345061150e+02 -2.746708012470e+03 7.643136839829e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18332413. IVT= 55054 IEndB= 55054 NGot= 939524096 MDV= 922143602 LenX= 922143602 LenY= 922131497 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= 5886 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18327133. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.55D-15 1.75D-09 XBig12= 1.50D+02 6.35D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.55D-15 1.75D-09 XBig12= 1.14D+02 2.85D+00. 54 vectors produced by pass 2 Test12= 4.55D-15 1.75D-09 XBig12= 4.77D-01 1.63D-01. 54 vectors produced by pass 3 Test12= 4.55D-15 1.75D-09 XBig12= 2.47D-04 2.30D-03. 32 vectors produced by pass 4 Test12= 4.55D-15 1.75D-09 XBig12= 1.82D-08 2.10D-05. 4 vectors produced by pass 5 Test12= 4.55D-15 1.75D-09 XBig12= 1.06D-12 1.40D-07. 2 vectors produced by pass 6 Test12= 4.55D-15 1.75D-09 XBig12= 2.22D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 254 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.979 0.000 79.776 -2.859 0.000 74.697 176.318 0.000 135.938 -17.704 0.000 183.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT394.500S 2017-07-12T15:27:30.000+02:00 -88.27454 -18.75096 -18.74975 -9.95418 -9.95417 -9.93013 -9.93012 -9.92556 -7.86755 -5.88753 -5.88561 -5.88418 -0.95189 -0.86168 -0.77758 -0.72256 -0.69062 -0.59485 -0.58695 -0.52947 -0.46161 -0.44903 -0.43589 -0.41614 -0.41010 -0.38944 -0.38687 -0.36820 -0.34928 -0.32313 -0.31970 -0.31403 -0.23630 -0.22784 -0.22385 -0.21812 -0.06801 -0.01559 -0.01520 0.01586 0.07197 0.08043 0.08535 0.09583 0.10330 0.12358 0.13165 0.15197 0.16510 0.16532 0.17647 0.17915 0.19801 0.20575 0.25711 0.25780 0.26862 0.27497 0.27983 0.29004 0.29902 0.33476 0.34196 0.37862 0.40856 0.43341 0.43987 0.45770 0.49127 0.50697 0.60368 0.63888 0.65165 0.70613 0.73915 0.75118 0.79601 0.79706 0.83192 0.83771 0.92455 0.93000 0.94910 0.97045 1.01674 1.07763 1.08128 1.09408 1.10630 1.11585 1.16910 1.16958 1.33004 1.33139 1.40748 1.48432 5.09386 5.12344 5.14476 7.33119 22.44060 22.51667 22.57487 22.62809 22.62857 41.43024 41.44145 191.56228 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O C C C C C H H H H H H H H H H 0.963739 -0.568209 -0.577017 -0.587892 -0.587894 -0.377788 -0.377788 -0.367391 0.292852 0.258950 0.258951 0.292852 0.251644 0.225446 0.225446 0.251644 0.195512 0.226943 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O O C C C C C 0.963739 -0.568209 -0.577017 -0.036091 -0.036091 0.099302 0.099302 0.055065 0.00000 -2.43833425e+00 1.74151671e-06 -8.80418135e-01 9.09788097e+01 3.98832099e-05 7.97756683e+01 -2.85904991e+00 1.73923931e-05 7.46966586e+01 0.0022 0.0024 0.0027 17.0690 21.3176 33.6960 104.5114 164.1492 216.2766 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 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 104.4304 164.0368 216.2346 219.5590 278.8977 295.3736 335.8233 374.4119 377.7240 476.6508 509.7620 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