Gaussian 09 GINC-KIMIK2031 CBGUSER 000006630 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.13809999999995 0 1 AuxInfo=1/0/N:11,10,8,9,6,7,5,3,4,2,1/E:(3,4)(5,6)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1/rA:19SOO1O1C3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s2;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20563.inp" -scrdir="/scratch/" chk=000006630.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 000006630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 5 5 6 6 7 7 8 8 9 9 10 11 11 11 2 3 4 5 11 6 7 8 12 9 13 10 14 10 15 16 17 18 19 1.6395 1.4553 1.4564 1.7461 1.4194 1.3949 1.395 1.3949 1.0864 1.3949 1.0863 1.3948 1.0861 1.3949 1.0861 1.086 1.0935 1.0934 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 2 2 2 17 17 18 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 3 4 5 4 5 5 11 6 7 7 8 12 12 9 13 13 10 14 14 10 15 15 9 16 16 17 18 19 18 19 19 108.5294 107.3455 104.8071 120.7056 106.6753 107.706 119.519 120.0037 119.9997 119.9966 120.0062 121.2921 118.7002 119.9931 121.3458 118.6593 119.9972 120.0133 119.9894 120.0013 120.0149 119.9837 120.0056 119.9976 119.9968 110.1657 110.1647 108.5898 110.0122 108.9344 108.9369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 2 3 3 4 4 1 1 1 1 1 7 7 1 1 6 6 5 5 12 12 5 5 13 13 6 6 14 14 7 7 15 15 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 2 2 2 5 5 5 5 5 5 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 6 7 6 7 6 7 17 18 19 8 12 8 12 9 13 9 13 10 14 10 14 10 15 10 15 9 16 9 16 8 16 8 16 66.3149 -65.6663 179.9949 89.9921 -89.9836 -155.0268 24.9975 -24.0935 155.9308 61.2148 -60.3349 -179.5612 -179.974 -0.433 0.0017 179.5427 179.9795 0.485 0.0038 -179.4907 -0.0055 179.8881 -179.5583 0.3353 -0.0054 -179.8775 179.5026 -0.3695 0.0038 179.9464 -179.8898 0.0528 0.0016 -179.941 179.8738 -0.0688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 96 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 18782 LenC2= 3525 LenP2D= 12061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 9.57D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01082 0.01431 0.01762 0.02093 0.02150 0.02155 0.02156 0.02156 0.02157 0.02158 0.02176 0.02751 0.09256 0.10364 0.10892 0.11291 0.13180 0.15652 0.15984 0.15997 0.16000 0.16000 0.16000 0.16075 0.16215 0.16929 0.19547 0.19977 0.22000 0.22011 0.24343 0.24995 0.25728 0.29181 0.34419 0.34516 0.34866 0.35237 0.35248 0.35270 0.35276 0.35648 0.41380 0.42381 0.42450 0.46087 0.46465 0.46482 0.48575 0.64534 0.93379 RFO step: Lambda=-3.69946665D-06. 1 2 3 0.00253129 0.00000366 0.00000000 0.00000251 0.00000181 0.00000181 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3.53191 3.06600 3.06604 3.54631 2.79414 2.65204 2.65205 2.67234 2.06792 2.67235 2.06790 2.67415 2.06847 2.67417 2.06847 2.06966 2.08823 2.08828 2.08385 1.89231 1.89194 1.68137 2.09946 1.92568 1.92591 1.95354 2.05486 2.05505 2.17307 2.04633 2.10860 2.12811 2.04632 2.10870 2.12803 2.09718 2.08739 2.09862 2.09719 2.08736 2.09864 2.10626 2.08845 2.08845 1.94150 1.94159 1.81076 1.93173 1.91749 1.91727 1.15402 -1.15242 -3.14087 1.58309 -1.57937 -2.73927 0.38146 -0.37739 2.74333 1.08340 -1.07891 -3.13924 3.12113 -0.00308 0.00196 -3.12226 -3.12117 0.00295 -0.00199 3.12213 0.00283 -3.13941 3.12684 -0.01540 -0.00276 3.13941 -3.12667 0.01550 -0.00752 3.14124 3.13472 0.00029 0.00749 -3.14127 -3.13469 -0.00026 0.00062 -0.00076 -0.00076 -0.00008 0.00003 0.00017 0.00017 -0.00006 0.00006 -0.00006 0.00007 0.00006 0.00003 0.00006 0.00003 0.00002 0.00007 0.00007 0.00005 0.00010 0.00015 -0.00041 -0.00009 0.00011 0.00007 0.00029 0.00005 0.00004 -0.00009 0.00003 -0.00014 0.00011 0.00003 -0.00015 0.00012 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00004 -0.00007 0.00002 0.00003 0.00003 -0.00004 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00004 0.00000 0.00003 -0.00001 -0.00004 0.00000 -0.00003 0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00321 -0.00114 -0.00118 -0.00229 -0.00037 0.00076 0.00077 -0.00004 0.00042 -0.00004 0.00042 0.00043 0.00026 0.00042 0.00026 0.00027 0.00050 0.00050 0.00090 -0.00061 -0.00054 -0.00025 0.00061 0.00030 0.00025 0.00060 0.00053 0.00048 -0.00102 0.00056 -0.00124 0.00068 0.00054 -0.00128 0.00074 0.00009 -0.00046 0.00037 0.00011 -0.00047 0.00036 -0.00029 0.00016 0.00013 0.00028 0.00027 0.00061 -0.00097 -0.00004 -0.00006 -0.00024 -0.00016 -0.00018 -0.00001 -0.00077 -0.00071 -0.00147 0.00064 -0.00013 -0.00095 -0.00011 -0.00051 0.00012 -0.00072 0.00092 0.00008 -0.00014 0.00062 -0.00094 -0.00018 -0.00042 -0.00070 0.00042 0.00014 0.00045 0.00078 -0.00030 0.00002 0.00000 0.00063 0.00028 0.00090 -0.00002 -0.00064 -0.00035 -0.00097 0.00142 -0.00049 -0.00049 0.00009 -0.00020 -0.00009 -0.00008 -0.00028 -0.00014 -0.00028 -0.00013 -0.00027 -0.00013 -0.00027 -0.00013 -0.00018 -0.00012 -0.00013 -0.00060 0.00069 0.00089 -0.00163 -0.00037 0.00018 0.00003 0.00016 -0.00002 -0.00003 0.00007 -0.00009 -0.00012 0.00022 -0.00007 -0.00015 0.00023 0.00000 0.00008 -0.00009 -0.00001 0.00010 -0.00008 0.00011 -0.00005 -0.00005 0.00035 0.00032 -0.00090 0.00013 -0.00002 0.00006 0.00028 -0.00042 -0.00002 -0.00084 0.00025 -0.00076 0.00032 -0.00110 -0.00002 -0.00009 -0.00075 -0.00046 0.00098 0.00062 -0.00018 -0.00054 -0.00096 -0.00052 0.00020 0.00065 -0.00056 -0.00030 -0.00020 0.00006 0.00052 0.00026 0.00008 -0.00018 0.00128 -0.00048 0.00102 -0.00074 -0.00126 0.00050 -0.00100 0.00076 0.00463 -0.00163 -0.00168 -0.00220 -0.00057 0.00068 0.00069 -0.00032 0.00028 -0.00032 0.00029 0.00017 0.00012 0.00015 0.00013 0.00009 0.00038 0.00037 0.00030 0.00008 0.00035 -0.00188 0.00024 0.00047 0.00028 0.00076 0.00051 0.00045 -0.00095 0.00048 -0.00136 0.00090 0.00047 -0.00143 0.00097 0.00009 -0.00037 0.00028 0.00009 -0.00037 0.00028 -0.00018 0.00010 0.00008 0.00063 0.00060 -0.00029 -0.00084 -0.00005 -0.00001 0.00004 -0.00058 -0.00020 -0.00085 -0.00053 -0.00147 -0.00115 -0.00046 -0.00015 -0.00104 -0.00085 -0.00097 0.00110 -0.00010 0.00074 -0.00046 -0.00110 0.00011 -0.00073 0.00047 -0.00098 -0.00099 0.00021 0.00020 0.00097 0.00104 -0.00022 -0.00016 0.00129 0.00015 0.00129 0.00016 -0.00128 -0.00014 -0.00135 -0.00021 3.53655 3.06438 3.06436 3.54411 2.79358 2.65271 2.65273 2.67203 2.06820 2.67203 2.06819 2.67432 2.06860 2.67432 2.06860 2.06975 2.08861 2.08865 2.08415 1.89238 1.89229 1.67949 2.09969 1.92616 1.92618 1.95430 2.05537 2.05549 2.17212 2.04681 2.10724 2.12901 2.04679 2.10727 2.12900 2.09726 2.08701 2.09891 2.09728 2.08699 2.09892 2.10608 2.08856 2.08853 1.94213 1.94218 1.81047 1.93089 1.91744 1.91726 1.15406 -1.15300 -3.14106 1.58225 -1.57990 -2.74074 0.38031 -0.37785 2.74319 1.08236 -1.07976 -3.14020 3.12223 -0.00319 0.00269 -3.12273 -3.12226 0.00306 -0.00273 3.12260 0.00185 -3.14040 3.12705 -0.01519 -0.00179 3.14045 -3.12690 0.01534 -0.00624 3.14138 3.13601 0.00045 0.00621 -3.14142 -3.13604 -0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000763 0.000155 0.008194 0.002533 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.770594e-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 1 1 1 1 2 5 5 6 6 7 7 8 8 9 9 10 11 11 11 2 3 4 5 11 6 7 8 12 9 13 10 14 10 15 16 17 18 19 1.869 1.6225 1.6225 1.8766 1.4786 1.4034 1.4034 1.4141 1.0943 1.4141 1.0943 1.4151 1.0946 1.4151 1.0946 1.0952 1.105 1.1051 1.1027 -DE/DX = 0.0006|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 2 2 2 3 3 4 1 1 1 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 2 2 2 17 17 18 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 3 4 5 4 5 5 11 6 7 7 8 12 12 9 13 13 10 14 14 10 15 15 9 16 16 17 18 19 18 19 19 108.4212 108.4003 96.3355 120.2901 110.3335 110.3463 111.9299 117.7348 117.7455 124.5079 117.2464 120.8141 121.9318 117.2453 120.8197 121.9272 120.1593 119.5984 120.2423 120.1599 119.5969 120.2432 120.6797 119.6596 119.6594 111.2396 111.2448 103.749 110.6799 109.8642 109.8514 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 3 4 5 2 2 3 3 4 4 1 1 1 1 1 7 7 1 1 6 6 5 5 12 12 5 5 13 13 6 6 14 14 7 7 15 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 2 2 2 5 5 5 5 5 5 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 11 11 11 6 7 6 7 6 7 17 18 19 8 12 8 12 9 13 9 13 10 14 10 14 10 15 10 15 9 16 9 16 8 16 8 66.1203 -66.0288 -179.9584 90.7046 -90.4911 -156.9484 21.8559 -21.6229 157.1813 62.0742 -61.8167 -179.865 178.8278 -0.1767 0.112 -178.8924 -178.8297 0.1693 -0.1141 178.8849 0.1623 -179.8747 179.1548 -0.8821 -0.1581 179.875 -179.1453 0.8879 -0.4311 179.9796 179.606 0.0167 0.429 -179.9817 -179.6044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.13809999999995 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74093 1.22754 0.97501 1.00612 1.17708 0.32887 1.80038 1.80092 1.79721 0.20819 0.20687 0.20889 0.75562 0.76570 0.71173 0.51160 0.22581 0.42328 1.13232 0.85940 0.93564 0.92617 1.04051 1.34802 1.06970 0.26535 0.50311 0.35355 1.13255 0.85904 0.95900 1.01471 1.23455 1.00976 1.16028 0.46161 0.30654 0.40244 1.13255 0.85904 0.95899 1.01482 1.22807 1.00980 1.16593 0.45970 0.30848 0.40506 1.17423 0.81391 0.75240 0.52398 0.84248 0.96232 0.86831 -0.09531 0.01091 0.23638 1.17437 0.81403 0.75749 0.52742 0.93035 0.94923 0.74581 0.00086 0.13818 0.19514 1.17437 0.81403 0.75764 0.52639 0.93001 0.94946 0.74558 -0.00180 0.13872 0.19384 1.17438 0.81413 0.75824 0.50463 0.91799 0.94703 0.76141 -0.00234 0.09602 0.22829 1.17438 0.81413 0.75822 0.50488 0.91801 0.94688 0.76146 -0.00199 0.09536 0.22878 1.17441 0.81411 0.76186 0.51547 0.95014 0.92363 0.74109 0.15297 -0.03895 0.22503 1.17427 0.81441 0.74998 0.65512 0.68468 0.99510 0.98958 0.03588 0.18525 0.20104 0.51247 0.20592 0.51243 0.20576 0.51801 0.23526 0.51802 0.23522 0.51883 0.23546 0.51475 0.23860 0.51494 0.23980 0.51205 0.23834 -2.6224 -0.0002 2.9796 3.9693 -55.9000 -70.4310 -78.4247 -0.0849 6.9712 -0.0894 12.3519 -2.1791 -10.1728 -0.0849 6.9712 -0.0894 -31.7595 0.2239 9.7729 -36.2337 -0.2218 33.9256 -10.2907 0.0506 10.7562 0.1318 -1622.8865 -402.7111 -280.2678 -0.6925 54.2162 0.1888 -0.4022 26.8138 0.0898 -382.8920 -376.4973 -136.6102 0.1070 10.8709 0.0894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.13809999999995 AuxInfo=1/0/N:11,10,8,9,6,7,5,3,4,2,1/E:(3,4)(5,6)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1/rA:19SOO1O1C3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s2;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.869008 0.000000 1.622460 2.835849 0.000000 1.622478 2.835493 2.814297 0.000000 1.876627 2.790879 2.875781 2.876016 0.000000 2.818253 3.540618 4.111583 3.148942 1.403397 0.000000 2.818411 3.538329 3.149755 4.112601 1.403403 2.484074 0.000000 4.131114 4.726281 5.249650 4.543070 2.405515 1.414144 2.847657 0.000000 4.131217 4.724562 4.543579 5.250487 2.405508 2.847638 1.414147 2.459384 0.000000 4.644174 5.210608 5.420665 5.420872 2.767706 2.452161 2.452180 1.415100 1.415110 0.000000 2.782738 1.478598 3.339056 3.337704 4.169498 4.899146 4.897690 6.152308 6.151141 6.683223 0.000000 2.927527 3.600029 4.416592 2.694879 2.177242 1.094297 3.464992 2.198694 3.941506 3.455850 4.775407 0.000000 2.927891 3.596233 2.696848 4.418187 2.177296 3.465020 1.094286 3.941514 2.198639 3.455826 4.772940 4.351237 0.000000 4.992228 5.520391 6.219478 5.141259 3.403438 2.174167 3.942230 1.094588 3.450326 2.181951 6.896410 2.533711 5.036078 0.000000 4.992371 5.517787 5.142175 6.220609 3.403424 3.942210 2.174153 3.450330 1.094587 2.181969 6.894568 5.036069 2.533608 4.353384 0.000000 5.739365 6.248728 6.478264 6.478467 3.862923 3.441502 3.441516 2.176207 2.176213 1.095217 7.726332 4.361622 4.361580 2.508368 2.508389 0.000000 3.005798 2.142711 3.742927 2.979255 4.539531 5.062003 5.489661 6.397838 6.737937 7.120575 1.105045 4.704593 5.480783 7.033615 7.574933 8.175958 0.000000 3.003529 2.142797 2.978658 3.737795 4.539066 5.489876 5.061588 6.738661 6.398064 7.121276 1.105072 5.480795 4.703693 7.575935 7.033824 8.176910 1.817911 0.000000 3.716816 2.043842 4.304423 4.304970 4.829341 5.471133 5.467696 6.613506 6.610666 7.107011 1.102726 5.366616 5.360636 7.310701 7.306159 8.093553 1.806998 1.806879 0.000000 1.8662911 0.5924028 0.5633262 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 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= 3741 NPrTT= 18782 LenC2= 3499 LenP2D= 11841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.13D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -893.847766366751 -893.789474376656 0.058291990095 -894.153628667634 -0.364154290979 -894.117436228852 0.036192438783 -894.274926697346 -0.157490468494 -894.326442591833 -0.051515894487 -894.328104330311 -0.001661738479 -894.328267493177 -0.000163162866 -894.328281825825 -0.000014332648 -894.328283574862 -0.000001749037 -894.328129115588 0.000154459274 -894.328128699452 0.000000416136 -894.328129417542 -0.000000718090 -894.328129441235 -0.000000023693 -894.328129458698 -0.000000017463 -894.328129459378 -0.000000000680 -894.328129459485 -0.000000000108 -894.328129459499 -0.000000000014 -894.328129459494 0.000000000005 -894.328129459 19 8.927332535581e+02 -3.584138724514e+03 1.057884213153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03174894e+00 -6.60604366e-05 1.17225556e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.063301878 0.002172186 0.050276983 -0.009053089 -0.001010616 0.084389141 0.043058254 -0.148756687 -0.075987564 0.043966239 0.146395549 -0.075886168 -0.043358467 0.001096854 0.020454625 0.006863832 0.014980247 0.001126319 0.006701720 -0.015101114 0.001284091 -0.004932717 0.007046093 -0.000640674 -0.004828640 -0.006848575 -0.000515139 -0.011339192 0.000005993 0.002137566 0.027598971 0.000097848 -0.003431988 0.006070485 0.003452423 -0.001910121 0.006086257 -0.003378567 -0.001960263 -0.002008163 0.005416103 0.000243749 -0.001998766 -0.005435350 0.000300575 -0.006373561 0.000015127 0.001238263 0.005478662 0.006216634 -0.003342444 0.005653153 -0.006315047 -0.003311424 -0.004283100 -0.000049103 0.005534475 0.148756687 0.036741917 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -894.402264107385 -894.402267055790 -0.000002948404 -894.402234322691 0.000032733099 -894.402278223370 -0.000043900679 -894.402280776034 -0.000002552665 -894.402280801548 -0.000000025514 -894.402280805483 -0.000000003935 -894.402280805963 -0.000000000480 -894.402280806132 -0.000000000169 -894.402280806144 -0.000000000013 -894.402280806139 0.000000000006 -894.402280806 11 8.909943226175e+02 -3.510720624562e+03 1.022714785225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 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 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 -88.311914 -18.803821 -18.781826 -18.781821 -9.975111 -9.949096 -9.947562 -9.947534 -9.941655 -9.941557 -9.941129 -7.902892 -5.922570 -5.921314 -5.920073 -0.997022 -0.917379 -0.895316 -0.818405 -0.731075 -0.713693 -0.660342 -0.608273 -0.584302 -0.557686 -0.505565 -0.468913 -0.448367 -0.444349 -0.424484 -0.414719 -0.409948 -0.395210 -0.391916 -0.362310 -0.351730 -0.340365 -0.338768 -0.270240 -0.266385 -0.265384 -0.259679 -0.256395 -0.254855 -0.237448 -0.118762 -0.088928 -0.071581 -0.038797 -0.003482 0.011163 0.060563 0.068926 0.092353 0.108540 0.119852 0.120394 0.135186 0.136981 0.169128 0.176758 0.194261 0.195074 0.232359 0.240230 0.246629 0.247321 0.252338 0.299667 0.300016 0.308073 0.309585 0.328557 0.330641 0.351603 0.364621 0.376434 0.378285 0.379977 0.400010 0.436994 0.439568 0.454547 0.471273 0.532059 0.549321 0.564542 0.564720 0.589478 0.618652 0.619821 0.630263 0.658094 0.682135 0.707684 0.754860 0.758735 0.776705 0.824270 0.836560 0.842506 0.861361 0.891317 0.911029 0.952770 0.958042 0.980438 1.008861 1.020152 1.063727 1.082534 1.101645 1.136694 1.222738 1.278581 1.381645 1.427460 1.447536 1.626358 5.034292 5.088485 5.128688 7.316107 22.249752 22.486002 22.496384 22.520473 22.601154 22.634377 22.737460 41.397614 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74109 1.22730 0.97843 1.00447 1.16365 0.55084 1.79799 1.79628 1.79543 0.20942 0.20776 0.20995 0.70726 0.70583 0.66864 0.53265 0.25546 0.46387 1.13273 0.85903 0.97022 0.94636 1.01012 1.34390 0.94591 0.29036 0.52690 0.37008 1.13288 0.85887 0.98322 1.01464 1.21177 0.90836 1.13464 0.49061 0.33235 0.44409 1.13288 0.85887 0.98322 1.01464 1.21113 0.91057 1.13310 0.49034 0.33351 0.44327 1.17446 0.81391 0.75477 0.56807 0.76881 0.95613 0.84662 -0.04830 -0.05083 0.23529 1.17440 0.81408 0.75758 0.54279 0.91681 0.93972 0.75443 0.01845 0.12599 0.19995 1.17440 0.81408 0.75760 0.54266 0.91665 0.94003 0.75426 0.01802 0.12668 0.19945 1.17443 0.81416 0.75898 0.51970 0.90274 0.94076 0.75722 0.00809 0.09477 0.22757 1.17443 0.81416 0.75898 0.51968 0.90279 0.94065 0.75727 0.00843 0.09405 0.22797 1.17445 0.81417 0.76061 0.52681 0.94012 0.90954 0.74500 0.14936 -0.03625 0.22920 1.17436 0.81442 0.75062 0.66848 0.68616 0.97834 0.96759 0.03971 0.20215 0.20143 0.50669 0.20749 0.50671 0.20755 0.51355 0.24142 0.51355 0.24142 0.51411 0.24542 0.50988 0.24699 0.50986 0.24707 0.50759 0.24578 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O C C C C C C C H H H H H H H H 0.983693 -0.395616 -0.511440 -0.511530 -0.018907 -0.244193 -0.243835 -0.198404 -0.198415 -0.213000 -0.483283 0.285819 0.285738 0.245030 0.245022 0.240472 0.243134 0.243079 0.246636 0.00000 -1.29976596e+00 5.12983692e-03 1.11060330e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3037 0.0130 2.8229 4.3455 -57.3207 -70.4309 -79.4272 0.0001 7.0797 -0.0557 11.7389 -1.3713 -10.3676 0.0001 7.0797 -0.0557 -41.4438 0.2339 19.9589 -39.0829 0.0740 41.1298 -12.6827 -0.0274 13.8273 0.0818 -1702.5028 -436.3519 -348.6904 0.7790 76.2722 1.1413 -0.0881 55.8026 0.4744 -401.5322 -403.5014 -156.4906 -0.0596 19.3120 0.3729 0 -894.4022808 2.608E-9 2.58E-4 8.7275567,-1.0195189,-7.7080378,0.0000488,5.2635943,-0.0414207 C01 [X(C7H8O3S1)] -1.299766 0.0051298 1.1106033 @ 0.000121458 0.000010725 -0.001255826 0.000106785 -0.000024060 0.000523990 -0.000165320 0.000683205 0.000288900 -0.000196634 -0.000690304 0.000269783 0.000482968 0.000017519 0.000103603 -0.000396430 0.000151392 -0.000023012 -0.000408303 -0.000155596 -0.000030640 0.000101887 -0.000042108 0.000051488 0.000097959 0.000050567 0.000049217 -0.000056885 -0.000003420 -0.000085161 -0.000057122 -0.000000844 0.000159872 0.000137975 -0.000008268 -0.000018677 0.000143995 0.000008455 -0.000018710 0.000015024 0.000043308 0.000022430 0.000013411 -0.000042479 0.000025085 -0.000024020 0.000000021 -0.000000798 0.000055325 0.000022638 -0.000062578 0.000051367 -0.000025543 -0.000057456 -0.000023441 0.000004793 0.000058492 164.13809999999995 AuxInfo=1/0/N:11,10,8,9,6,7,5,3,4,2,1/E:(3,4)(5,6)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1/rA:19SOO1O1C3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s2;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000006630 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H8O3S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.13809999999995 0 1 AuxInfo=1/0/N:11,10,8,9,6,7,5,3,4,2,1/E:(3,4)(5,6)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1/rA:19SOO1O1C3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s2;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-800.inp" -scrdir="/scratch/" chk=000006630-Freq.chk nprocshared=8 mem=31GB #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 000006630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001234 0.000258 0.014018 0.004873 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.552058e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 702.6092136426 134 308 134 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.13809999999995 AuxInfo=1/0/N:11,10,8,9,6,7,5,3,4,2,1/E:(3,4)(5,6)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1/rA:19SOO1O1C3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s2;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.869009 0.000000 1.622460 2.835849 0.000000 1.622477 2.835494 2.814296 0.000000 1.876627 2.790879 2.875781 2.876016 0.000000 2.818252 3.540619 4.111583 3.148941 1.403397 0.000000 2.818411 3.538329 3.149755 4.112601 1.403403 2.484074 0.000000 4.131114 4.726282 5.249651 4.543070 2.405515 1.414144 2.847658 0.000000 4.131217 4.724563 4.543579 5.250487 2.405508 2.847639 1.414147 2.459385 0.000000 4.644174 5.210609 5.420665 5.420872 2.767706 2.452161 2.452180 1.415100 1.415110 0.000000 2.782738 1.478598 3.339055 3.337705 4.169498 4.899147 4.897690 6.152309 6.151142 6.683223 0.000000 2.927526 3.600029 4.416591 2.694878 2.177241 1.094297 3.464992 2.198694 3.941506 3.455850 4.775408 0.000000 2.927891 3.596233 2.696848 4.418186 2.177296 3.465020 1.094286 3.941514 2.198639 3.455826 4.772940 4.351237 0.000000 4.992228 5.520392 6.219478 5.141259 3.403438 2.174167 3.942230 1.094588 3.450327 2.181951 6.896411 2.533711 5.036078 0.000000 4.992371 5.517788 5.142175 6.220609 3.403425 3.942210 2.174153 3.450331 1.094587 2.181969 6.894568 5.036069 2.533608 4.353385 0.000000 5.739364 6.248728 6.478264 6.478467 3.862923 3.441502 3.441516 2.176206 2.176213 1.095217 7.726332 4.361622 4.361580 2.508368 2.508389 0.000000 3.005799 2.142711 3.742926 2.979255 4.539531 5.062003 5.489661 6.397839 6.737937 7.120576 1.105045 4.704593 5.480783 7.033615 7.574934 8.175958 0.000000 3.003529 2.142796 2.978658 3.737795 4.539066 5.489875 5.061587 6.738661 6.398063 7.121276 1.105071 5.480795 4.703693 7.575934 7.033824 8.176910 1.817910 0.000000 3.716816 2.043842 4.304423 4.304970 4.829341 5.471133 5.467696 6.613506 6.610666 7.107011 1.102726 5.366616 5.360636 7.310701 7.306159 8.093553 1.806999 1.806879 0.000000 C7H8O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.13809999999995 AuxInfo=1/0/N:11,10,8,9,6,7,5,3,4,2,1/E:(3,4)(5,6)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1/rA:19SOO1O1C3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s2;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 1.8662909 0.5924028 0.5633261 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= 3741 NPrTT= 18782 LenC2= 3499 LenP2D= 11841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.13D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -893.881803625544 -893.513521975634 0.368281649909 -893.752056294766 -0.238534319132 -893.535952100241 0.216104194525 -894.396496529841 -0.860544429601 -894.393786789334 0.002709740507 -894.401705243877 -0.007918454543 -894.402288433785 -0.000583189908 -894.402308173073 -0.000019739288 -894.402358475469 -0.000050302396 -894.402360560347 -0.000002084877 -894.402284335524 0.000076224822 -894.402284079705 0.000000255819 -894.402284362566 -0.000000282861 -894.402284590361 -0.000000227795 -894.402284669013 -0.000000078652 -894.402284670768 -0.000000001754 -894.402284670909 -0.000000000141 -894.402284670917 -0.000000000009 -894.402284670940 -0.000000000023 -894.402284671 20 8.909942904729e+02 -3.510720505222e+03 1.022714716435e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215207. IVT= 74552 IEndB= 74552 NGot= 4160749568 MDV= 4119764482 LenX= 4119764482 LenY= 4119746085 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749240 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146461. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.67D-15 1.67D-09 XBig12= 2.96D+02 7.62D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.67D-15 1.67D-09 XBig12= 2.44D+02 4.78D+00. 57 vectors produced by pass 2 Test12= 6.67D-15 1.67D-09 XBig12= 7.66D-01 1.98D-01. 57 vectors produced by pass 3 Test12= 6.67D-15 1.67D-09 XBig12= 3.44D-04 3.24D-03. 45 vectors produced by pass 4 Test12= 6.67D-15 1.67D-09 XBig12= 5.67D-08 5.21D-05. 7 vectors produced by pass 5 Test12= 6.67D-15 1.67D-09 XBig12= 6.50D-12 4.04D-07. 3 vectors produced by pass 6 Test12= 6.67D-15 1.67D-09 XBig12= 1.64D-15 6.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 283 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.876 0.001 107.775 -2.934 0.040 71.687 244.076 0.045 284.664 -20.823 0.178 165.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT398.600S 2017-04-14T11:39:48.000+02:00 -88.31192 -18.80382 -18.78183 -18.78182 -9.97511 -9.94909 -9.94756 -9.94754 -9.94166 -9.94156 -9.94113 -7.90289 -5.92257 -5.92131 -5.92007 -0.99702 -0.91738 -0.89532 -0.81841 -0.73108 -0.71369 -0.66034 -0.60827 -0.58430 -0.55769 -0.50556 -0.46891 -0.44837 -0.44435 -0.42448 -0.41472 -0.40995 -0.39521 -0.39192 -0.36231 -0.35173 -0.34037 -0.33877 -0.27024 -0.26639 -0.26538 -0.25968 -0.25640 -0.25486 -0.23745 -0.11876 -0.08893 -0.07158 -0.03880 -0.00348 0.01116 0.06056 0.06893 0.09235 0.10854 0.11985 0.12039 0.13518 0.13698 0.16913 0.17676 0.19426 0.19507 0.23236 0.24023 0.24663 0.24732 0.25232 0.29967 0.30001 0.30806 0.30959 0.32855 0.33064 0.35159 0.36462 0.37643 0.37829 0.37997 0.40000 0.43699 0.43957 0.45455 0.47128 0.53205 0.54933 0.56454 0.56472 0.58948 0.61865 0.61982 0.63025 0.65810 0.68213 0.70769 0.75486 0.75873 0.77670 0.82427 0.83655 0.84250 0.86136 0.89132 0.91103 0.95276 0.95804 0.98043 1.00886 1.02016 1.06372 1.08253 1.10165 1.13669 1.22273 1.27858 1.38164 1.42746 1.44753 1.62636 5.03429 5.08848 5.12870 7.31610 22.24975 22.48600 22.49638 22.52047 22.60115 22.63438 22.73746 41.39761 41.40907 41.46787 191.55149 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O C C C C C C C H H H H H H H H 0.983693 -0.395617 -0.511442 -0.511537 -0.018880 -0.244213 -0.243864 -0.198401 -0.198420 -0.212994 -0.483279 0.285829 0.285753 0.245027 0.245023 0.240471 0.243135 0.243080 0.246636 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O O C C C C C C C 0.983693 -0.395617 -0.511442 -0.511537 -0.018880 0.041616 0.041890 0.046626 0.046603 0.027477 0.249572 0.00000 -1.32398929e+00 -3.00570097e-03 1.08162157e+00 1.45876314e+02 6.03710144e-04 1.07775013e+02 -2.93363777e+00 4.02739278e-02 7.16865342e+01 -13.6478 -0.0012 0.0012 0.0012 7.7149 9.9188 21.3900 49.2150 77.6360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9140 48.9492 77.6263 111.8334 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